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###           Electronic papers (Acta Crystallographica Section C)         ###
###                                                                        ###
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# criteria for publication in Acta Crystallographica Section C.              #
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# in _publ_section_comments is the responsibility of the authors.            #
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# available by email and via the online contents pages for that issue.       #
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data_global
_audit_creation_method     'manual editing of a cif output'
_journal_data_validation_number     IUC0000129
_journal_date_recd_electronic     2000-04-12
_journal_date_accepted     2000-04-25
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2000
_journal_volume     56
_journal_issue      6
_journal_page_first     e247
_journal_page_last     e248
_journal_paper_category     CM
_publ_contact_author_name     'Diego Venegas-Yazigi'
_publ_contact_author_address
;
Departamento de Quimica
Facultad de Ciencias
Universidad de Chile
Las Palmeras 3425
Nunoa
Santiago
Chile
;
_publ_contact_author_email     diego@uchile.cl
_publ_contact_author_fax     '(56 2) 6787267'
_publ_contact_author_phone     '(56 2) 2713888'
_publ_section_title
;
(Acetonitrile-N)(o-benzoquinone diimine-N,N')chloro-trans-
bis(triphenylphosphine-P)ruthenium(II) hexafluorophosphate 0.25-hydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Venegas-Yazigi, Diego'
;
Departamento de Química
Facultad de Ciencias
Universidad de Chile
Las Palmeras 3425
Nunoa
Santiago
Chile
and
Departamento de Química
Fac. Cs. Nat., Mat. y del M. Amb.
Universidad Tecnológica Metropolitana
Av. J.P. Alessandri 1242
Nunoa
Santiago
Chile
;
    'Mirza, Hameed'
;
Departament of Chemistry
Faculty of Pure and Applied Sciences
York University
4700 Keele St
Toronto
Ontario
Canada M3J 1P3
;
    'Lever, A. B. P.'
;
Departament of Chemistry
Faculty of Pure and Applied Sciences
York University
4700 Keele St
Toronto
Ontario
Canada M3J 1P3
;
    'Lough, Alan J.'
;
Department of Chemistry
University of Toronto
Toronto
Ontario
Canada M5S 3H6
;
    'Costamagna, Juan'
;
Facultad de Química y Biología
Universidad de Santiago
Santiago 33
Chile
;
    "Latorre, Ramón"
;
Departamento de Química
Facultad de Ciencias
Universidad de Chile
Casilla 653
Santiago
Chile
;
_publ_section_synopsis
;
The Ru atom in the title complex shows an octahedral coordination. The Cl⁻
ion and the acetonitrile molecule are in the same plane as the o-benzoquinone
diimine ligand, and the triphenylphosphine ligands are trans. Bond distances
for the benzoquinone diimine ring establish a quinone arrangement.
;
_publ_section_abstract
;
The Ru atom in the title compound,
[RuCl(CH₃CN){P(C₆H₅)₃}₂{C₆H₄(NH)₂}]PF₆.0.25H₂O,
has six-coordinate octahedral geometry, with a trans arrangement of the
triphenylphosphine groups. The asymmetric unit contains two complex molecules
and a partially occupied water site. Principal dimensions include Ru---N
1.958(4)--2.044(5), Ru---P 2.3897(16)--2.4092(15), and Ru---Cl 2.4280(15)
and 2.4295(16)Å
;
_publ_section_comment
;
In order to understand the mixing between ruthenium and redox active
(non-innocent) ligands and its implication on the electrochemical parameter
(Lever, 1990; Masui et al., 2000; Venegas-Yazigi et al., 2000 ,and references
therein), we synthesised a family of ruthenium complexes containing
o-benzoquinone diimine (BQDI), two triphenylphosphine ligands in a trans
arrangement and two other non-redox active ligands such as chlorine,
acetonitrile, diethyldithiocarbamate etc.. The unit cell of the title compound,
(I), contains two molecules of complex, two hexafluorophosphate anions and
a half molecule of water. The Ru atom shows a six-coordinate octahedral
geometry, with a trans arrangement of the triphenylphosphine groups.
C---C distances in the quinone ligand have been very important confirming
the quinoid form of BQDI.
;
_publ_section_acknowledgements
;
Data were collected at the University of Toronto (where all structural
calculations were carried out) on a Nonius KappaCCD diffractometer purchased
with funds from NSERC (Canada). We would like to acknowledge Proyectos
FONDECYT 2980026 and 1970354.
;
_publ_section_references
;
Lever, A. B .P. (1990). Inorg. Chem. 29, 1271.
Masui, H., Freda, A., Zerner, M. C. & Lever, A. B. P. (2000).
Inorg. Chem. 39, 141.
Nonius (1997). KappaCCD Server Software. Windows 3.11 Version.
Nonius BV, Delft, The Netherlands.
Otwinowski, Z. & Minor, W. (1997). Methods Enzymol. 276, 307-326.
Sheldrick, G. M. (1997). SHELXTL/PC Users Manual. Version 5.1.
Bruker AXS Inc., Madison, Wisconsin, USA.
Venegas-Yazigi, D., Mirza, H., Lever, A. B. P., Lough, A.,
Costamagna, J. & Latorre, R. O. (2000). Acta Cryst. Submitted
;
_publ_section_exptl_refinement
;
All H atoms were visible from difference Fourier maps (except for those
bonded to the partial-occupancy water molecule) and were included in calculated
positions and refined as riding atoms with C---H 0.95--0.98Å and N---H
0.88Å. The H atoms of the partial-occupancy water molecule were not
included in the calculations, but are included in the molecular formula.
;
data_I
_chemical_name_systematic
;
(Acetonitrile-N)(o-benzoquinone diimine-N,N')chloro-trans-
bis(triphenylphosphine-P)ruthenium(II) hexafluorophosphate 0.25-hydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C44 H39 Cl N3 P2 Ru 1+, P F6 1-, 0.25H2 O'
_chemical_formula_sum     'C44 H39.50 Cl F6 N3 O0.25 P3 Ru'
_chemical_formula_iupac
                      '[Ru Cl (C2 H3 N) (C6 H6 N2) (C18 H15 P1)2]P F6, 0.25H2 O'
_chemical_formula_weight     957.72
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     24.2211(8)
_cell_length_b     10.6752(4)
_cell_length_c     35.1913(12)
_cell_angle_alpha     90.00
_cell_angle_beta     107.747(2)
_cell_angle_gamma     90.00
_cell_volume     8666.2(5)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     36022
_cell_measurement_theta_min     3.41
_cell_measurement_theta_max     25.02
_cell_measurement_temperature     150(2)
_exptl_crystal_description     'very fine needle'
_exptl_crystal_colour     'purple'
_exptl_crystal_size_max      .17
_exptl_crystal_size_mid      .09
_exptl_crystal_size_min      .04
_exptl_crystal_density_diffrn     1.468
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     3892
_exptl_absorpt_coefficient_mu      .596
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min      .906
_exptl_absorpt_correction_T_max      .977
_exptl_special_details
;
?
;
_diffrn_ambient_temperature     150(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength      .71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Nonius KappaCCD'
_diffrn_measurement_method     'φ and ω scans with κ offsets'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     36022
_diffrn_reflns_av_R_equivalents      .108
_diffrn_reflns_av_sigmaI/netI      .1869
_diffrn_reflns_theta_min     3.41
_diffrn_reflns_theta_max     25.02
_diffrn_reflns_theta_full     25.02
_diffrn_measured_fraction_theta_max      .988
_diffrn_measured_fraction_theta_full      .988
_diffrn_reflns_limit_h_min     -29
_diffrn_reflns_limit_h_max     28
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -41
_diffrn_reflns_limit_l_max     39
_diffrn_standards_number     ?
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     ?
_refine_special_details
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_reflns_number_total     15108
_reflns_number_gt     6785
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all      .165
_refine_ls_R_factor_gt      .056
_refine_ls_wR_factor_ref      .118
_refine_ls_goodness_of_fit_ref      .875
_refine_ls_restrained_S_all      .875
_refine_ls_number_reflns     15108
_refine_ls_number_parameters     1056
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
                  'w = 1/[σ²(Fo²)+(0.0356P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_shift/su_max      .012
_refine_ls_shift/su_mean      .000
_refine_diff_density_max      .615
_refine_diff_density_min      -.426
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C'  .0033  .0016
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'H' 'H'  .0000  .0000
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N'  .0061  .0033
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'P' 'P'  .1023  .0942
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Ru' 'Ru' -1.2594  .8363
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'F' 'F'  .0171  .0103
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Cl' 'Cl'  .1484  .1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'O' 'O'  .0106  .0060
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'KappaCCD Server Software (Nonius, 1997)'
_computing_cell_refinement     'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction     'DENZO-SMN'
_computing_structure_solution     'SHELXTL/PC (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXTL'
_computing_molecular_graphics     ?
_computing_publication_material     'SHELXTL'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Ru1A  .429267(19)  .37680(4)  .132695(13)  .02780(14) Uani d . 1 . . Ru
    Cl1A  .47322(7)  .51476(14)  .18859(4)  .0439(4) Uani d . 1 . . Cl
    P1A  .52261(6)  .36450(14)  .12180(4)  .0302(4) Uani d . 1 . . P
    P2A  .34207(6)  .38498(14)  .15119(4)  .0296(4) Uani d . 1 . . P
    N1A  .4510(2)  .2194(4)  .16715(14)  .0314(12) Uani d . 1 . . N
    N2A  .40124(18)  .5090(4)  .09032(13)  .0285(12) Uani d . 1 . . N
    H2AA  .4074  .5890  .0960  .034 Uiso calc R 1 . . H
    N3A  .39091(18)  .2777(4)  .08463(13)  .0276(12) Uani d . 1 . . N
    H3AA  .3895  .1955  .0859  .033 Uiso calc R 1 . . H
    C1A  .4612(2)  .1281(6)  .18277(18)  .0393(15) Uani d . 1 . . C
    C2A  .4756(3)  .0075(6)  .20420(18)  .061(2) Uani d . 1 . . C
    H2A1  .5063  -.0345  .1962  .091 Uiso calc R 1 . . H
    H2A2  .4411  -.0458  .1976  .091 Uiso calc R 1 . . H
    H2A3  .4891  .0230  .2330  .091 Uiso calc R 1 . . H
    C3A  .3734(2)  .4718(5)  .05392(18)  .0315(15) Uani d . 1 . . C
    C4A  .3497(2)  .5469(6)  .01925(18)  .0399(16) Uani d . 1 . . C
    H4AA  .3534  .6356  .0205  .048 Uiso calc R 1 . . H
    C5A  .3218(3)  .4885(6)  -.01554(19)  .0481(18) Uani d . 1 . . C
    H5AA  .3054  .5379  -.0387  .058 Uiso calc R 1 . . H
    C6A  .3163(3)  .3568(6)  -.01853(18)  .0424(16) Uani d . 1 . . C
    H6AA  .2962  .3204  -.0436  .051 Uiso calc R 1 . . H
    C7A  .3387(2)  .2816(5)  .01320(18)  .0368(16) Uani d . 1 . . C
    H7AA  .3351  .1932  .0103  .044 Uiso calc R 1 . . H
    C8A  .3677(2)  .3355(5)  .05108(18)  .0294(15) Uani d . 1 . . C
    C11A  .5169(2)  .3077(5)  .07188(16)  .0289(14) Uani d . 1 . . C
    C12A  .4924(2)  .1900(5)  .06033(18)  .0379(16) Uani d . 1 . . C
    H12A  .4815  .1399  .0792  .045 Uiso calc R 1 . . H
    C13A  .4836(2)  .1450(6)  .02252(19)  .0463(17) Uani d . 1 . . C
    H13A  .4675  .0640  .0156  .056 Uiso calc R 1 . . H
    C14A  .4983(3)  .2175(7)  -.00559(19)  .0472(18) Uani d . 1 . . C
    H14A  .4918  .1872  -.0320  .057 Uiso calc R 1 . . H
    C15A  .5221(3)  .3319(7)  .00500(18)  .0507(19) Uani d . 1 . . C
    H15A  .5325  .3811  -.0143  .061 Uiso calc R 1 . . H
    C16A  .5318(2)  .3794(6)  .04318(17)  .0398(15) Uani d . 1 . . C
    H16A  .5485  .4602  .0498  .048 Uiso calc R 1 . . H
    C21A  .5709(2)  .2545(5)  .15606(18)  .0322(15) Uani d . 1 . . C
    C22A  .5930(2)  .1454(6)  .14356(19)  .0469(17) Uani d . 1 . . C
    H22A  .5863  .1295  .1160  .056 Uiso calc R 1 . . H
    C23A  .6243(3)  .0627(6)  .1714(2)  .056(2) Uani d . 1 . . C
    H23A  .6386  -.0115  .1628  .068 Uiso calc R 1 . . H
    C24A  .6355(3)  .0840(6)  .2112(3)  .064(2) Uani d . 1 . . C
    H24A  .6569  .0241  .2299  .077 Uiso calc R 1 . . H
    C25A  .6161(3)  .1912(7)  .2245(2)  .056(2) Uani d . 1 . . C
    H25A  .6250  .2072  .2523  .067 Uiso calc R 1 . . H
    C26A  .5832(2)  .2758(6)  .19692(19)  .0444(17) Uani d . 1 . . C
    H26A  .5689  .3493  .2059  .053 Uiso calc R 1 . . H
    C31A  .5666(3)  .5061(5)  .12592(16)  .0329(15) Uani d . 1 . . C
    C32A  .6247(2)  .4945(6)  .12746(17)  .0400(16) Uani d . 1 . . C
    H32A  .6419  .4139  .1291  .048 Uiso calc R 1 . . H
    C33A  .6571(3)  .6005(6)  .12657(18)  .0533(19) Uani d . 1 . . C
    H33A  .6963  .5926  .1269  .064 Uiso calc R 1 . . H
    C34A  .6330(3)  .7158(6)  .12527(18)  .0500(18) Uani d . 1 . . C
    H34A  .6560  .7879  .1253  .060 Uiso calc R 1 . . H
    C35A  .5755(3)  .7309(6)  .12392(18)  .0463(17) Uani d . 1 . . C
    H35A  .5588  .8120  .1223  .056 Uiso calc R 1 . . H
    C36A  .5429(2)  .6243(5)  .12490(15)  .0367(15) Uani d . 1 . . C
    H36A  .5038  .6329  .1249  .044 Uiso calc R 1 . . H
    C41A  .3426(3)  .2808(5)  .19264(17)  .0306(15) Uani d . 1 . . C
    C42A  .3886(3)  .2929(6)  .22730(18)  .0417(17) Uani d . 1 . . C
    H42A  .4176  .3540  .2284  .050 Uiso calc R 1 . . H
    C43A  .3936(3)  .2192(6)  .26006(19)  .0534(19) Uani d . 1 . . C
    H43A  .4253  .2304  .2836  .064 Uiso calc R 1 . . H
    C44A  .3525(3)  .1290(6)  .25867(19)  .0513(18) Uani d . 1 . . C
    H44A  .3561  .0759  .2809  .062 Uiso calc R 1 . . H
    C45A  .3065(3)  .1166(6)  .2247(2)  .0539(18) Uani d . 1 . . C
    H45A  .2781  .0545  .2239  .065 Uiso calc R 1 . . H
    C46A  .3000(3)  .1921(5)  .19150(19)  .0456(18) Uani d . 1 . . C
    H46A  .2672  .1834  .1685  .055 Uiso calc R 1 . . H
    C51A  .2816(2)  .3429(6)  .10858(17)  .0333(15) Uani d . 1 . . C
    C52A  .2701(3)  .2177(6)  .09561(18)  .0400(16) Uani d . 1 . . C
    H52A  .2921  .1518  .1112  .048 Uiso calc R 1 . . H
    C53A  .2279(3)  .1903(6)  .0609(2)  .0459(18) Uani d . 1 . . C
    H53A  .2196  .1052  .0533  .055 Uiso calc R 1 . . H
    C54A  .1975(3)  .2827(8)  .0368(2)  .058(2) Uani d . 1 . . C
    H54A  .1687  .2622  .0125  .070 Uiso calc R 1 . . H
    C55A  .2088(3)  .4066(7)  .0480(2)  .0543(19) Uani d . 1 . . C
    H55A  .1886  .4719  .0311  .065 Uiso calc R 1 . . H
    C56A  .2498(3)  .4343(6)  .08404(19)  .0400(16) Uani d . 1 . . C
    H56A  .2561  .5194  .0921  .048 Uiso calc R 1 . . H
    C61A  .3153(3)  .5306(5)  .16624(17)  .0358(16) Uani d . 1 . . C
    C62A  .3354(3)  .6455(5)  .15829(17)  .0416(16) Uani d . 1 . . C
    H62A  .3664  .6497  .1471  .050 Uiso calc R 1 . . H
    C63A  .3103(3)  .7553(6)  .16657(18)  .0496(18) Uani d . 1 . . C
    H63A  .3243  .8344  .1612  .060 Uiso calc R 1 . . H
    C64A  .2650(3)  .7488(7)  .18252(19)  .056(2) Uani d . 1 . . C
    H64A  .2474  .8235  .1880  .067 Uiso calc R 1 . . H
    C65A  .2453(3)  .6349(6)  .1905(2)  .0539(19) Uani d . 1 . . C
    H65A  .2144  .6306  .2018  .065 Uiso calc R 1 . . H
    C66A  .2699(3)  .5273(6)  .18242(17)  .0420(17) Uani d . 1 . . C
    H66A  .2557  .4487  .1880  .050 Uiso calc R 1 . . H
    P3A  .40057(8)  .89017(17)  .09123(5)  .0492(5) Uani d . 1 . . P
    F1A  .3774(2)  .9834(4)  .05584(14)  .1096(17) Uani d . 1 . . F
    F2A  .4272(2)  .8034(4)  .06564(13)  .1001(16) Uani d . 1 . . F
    F3A  .34266(17)  .8103(3)  .07808(11)  .0718(12) Uani d . 1 . . F
    F4A  .46042(17)  .9644(4)  .10668(12)  .0848(13) Uani d . 1 . . F
    F5A  .37453(19)  .9762(4)  .11806(14)  .0984(15) Uani d . 1 . . F
    F6A  .42521(16)  .7966(3)  .12841(11)  .0644(11) Uani d . 1 . . F
    Ru1B  .09781(2)  .87410(5)  -.138606(13)  .03259(15) Uani d . 1 . . Ru
    Cl1B  .04503(7)  .74655(15)  -.19520(5)  .0481(4) Uani d . 1 . . Cl
    P1B  .17937(7)  .86774(15)  -.16332(4)  .0340(4) Uani d . 1 . . P
    P2B  .01158(7)  .87895(16)  -.11910(5)  .0384(4) Uani d . 1 . . P
    N1B  .0719(2) 1.0349(5)  -.16963(15)  .0403(14) Uani d . 1 . . N
    N2B  .1324(2)  .7365(4)  -.09859(14)  .0346(12) Uani d . 1 . . N
    H2BA  .1258  .6569  -.1047  .042 Uiso calc R 1 . . H
    N3B  .14196(18)  .9672(4)  -.09112(13)  .0306(12) Uani d . 1 . . N
    H3BA  .1426 1.0496  -.0915  .037 Uiso calc R 1 . . H
    C1B  .0591(3) 1.1292(6)  -.18465(19)  .0471(17) Uani d . 1 . . C
    C2B  .0430(3) 1.2515(6)  -.2039(2)  .077(2) Uani d . 1 . . C
    H2B1  .0416 1.3138  -.1837  .115 Uiso calc R 1 . . H
    H2B2  .0048 1.2455  -.2240  .115 Uiso calc R 1 . . H
    H2B3  .0719 1.2770  -.2168  .115 Uiso calc R 1 . . H
    C3B  .1653(2)  .7721(6)  -.06287(18)  .0336(15) Uani d . 1 . . C
    C4B  .1943(3)  .6934(6)  -.03016(19)  .0443(17) Uani d . 1 . . C
    H4BA  .1911  .6049  -.0325  .053 Uiso calc R 1 . . H
    C5B  .2258(3)  .7463(6)  .00347(19)  .0479(18) Uani d . 1 . . C
    H5BA  .2444  .6942  .0255  .057 Uiso calc R 1 . . H
    C6B  .2328(3)  .8789(7)  .00788(18)  .0460(16) Uani d . 1 . . C
    H6BA  .2570  .9121  .0324  .055 Uiso calc R 1 . . H
    C7B  .2059(2)  .9583(6)  -.02206(18)  .0377(16) Uani d . 1 . . C
    H7BA  .2105 1.0464  -.0187  .045 Uiso calc R 1 . . H
    C8B  .1706(2)  .9063(5)  -.05862(18)  .0309(15) Uani d . 1 . . C
    C11B  .2456(2)  .8986(5)  -.12307(16)  .0317(15) Uani d . 1 . . C
    C12B  .2606(3) 1.0167(6)  -.10687(19)  .0416(17) Uani d . 1 . . C
    H12B  .2373 1.0863  -.1188  .050 Uiso calc R 1 . . H
    C13B  .3078(3) 1.0362(7)  -.0743(2)  .0502(19) Uani d . 1 . . C
    H13B  .3174 1.1188  -.0645  .060 Uiso calc R 1 . . H
    C14B  .3412(3)  .9376(8)  -.0557(2)  .0562(19) Uani d . 1 . . C
    H14B  .3740  .9518  -.0331  .067 Uiso calc R 1 . . H
    C15B  .3273(3)  .8174(7)  -.0699(2)  .0511(19) Uani d . 1 . . C
    H15B  .3496  .7482  -.0566  .061 Uiso calc R 1 . . H
    C16B  .2804(3)  .7989(5)  -.10357(19)  .0390(16) Uani d . 1 . . C
    H16B  .2716  .7164  -.1138  .047 Uiso calc R 1 . . H
    C21B  .1778(3)  .9788(6)  -.20313(18)  .0398(16) Uani d . 1 . . C
    C22B  .2225(3) 1.0584(5)  -.2036(2)  .0471(18) Uani d . 1 . . C
    H22B  .2572 1.0587  -.1817  .056 Uiso calc R 1 . . H
    C23B  .2173(4) 1.1374(6)  -.2354(2)  .061(2) Uani d . 1 . . C
    H23B  .2487 1.1908  -.2353  .073 Uiso calc R 1 . . H
    C24B  .1675(4) 1.1402(7)  -.2671(2)  .078(3) Uani d . 1 . . C
    H24B  .1640 1.1964  -.2887  .094 Uiso calc R 1 . . H
    C25B  .1228(4) 1.0609(8)  -.2674(2)  .072(2) Uani d . 1 . . C
    H25B  .0884 1.0615  -.2894  .087 Uiso calc R 1 . . H
    C26B  .1272(3)  .9801(6)  -.2359(2)  .0518(19) Uani d . 1 . . C
    H26B  .0960  .9255  -.2364  .062 Uiso calc R 1 . . H
    C31B  .1972(3)  .7215(5)  -.18369(17)  .0354(15) Uani d . 1 . . C
    C32B  .2382(3)  .7212(6)  -.20410(17)  .0437(17) Uani d . 1 . . C
    H32B  .2541  .7982  -.2094  .052 Uiso calc R 1 . . H
    C33B  .2557(3)  .6114(6)  -.21665(18)  .0483(17) Uani d . 1 . . C
    H33B  .2836  .6127  -.2306  .058 Uiso calc R 1 . . H
    C34B  .2330(3)  .4982(6)  -.20916(18)  .0517(19) Uani d . 1 . . C
    H34B  .2457  .4221  -.2177  .062 Uiso calc R 1 . . H
    C35B  .1918(3)  .4960(6)  -.18922(18)  .0500(18) Uani d . 1 . . C
    H35B  .1757  .4187  -.1844  .060 Uiso calc R 1 . . H
    C36B  .1740(2)  .6085(6)  -.17629(17)  .0423(16) Uani d . 1 . . C
    H36B  .1460  .6076  -.1624  .051 Uiso calc R 1 . . H
    C41B  -.0427(3)  .9910(6)  -.1462(2)  .0475(18) Uani d . 1 . . C
    C42B  -.0574(3)  .9858(7)  -.1872(2)  .063(2) Uani d . 1 . . C
    H42B  -.0407  .9233  -.1994  .076 Uiso calc R 1 . . H
    C43B  -.0967(3) 1.0712(8)  -.2111(2)  .078(2) Uani d . 1 . . C
    H43B  -.1064 1.0674  -.2393  .094 Uiso calc R 1 . . H
    C44B  -.1214(3) 1.1614(8)  -.1931(3)  .084(3) Uani d . 1 . . C
    H44C  -.1464 1.2236  -.2086  .100 Uiso calc R 1 . . H
    C45B  -.1092(4) 1.1590(8)  -.1530(3)  .088(3) Uani d . 1 . . C
    H45B  -.1289 1.2155  -.1408  .106 Uiso calc R 1 . . H
    C46B  -.0696(3) 1.0784(6)  -.1293(2)  .063(2) Uani d . 1 . . C
    H46B  -.0607 1.0828  -.1011  .076 Uiso calc R 1 . . H
    C51B  .0312(3)  .9242(7)  -.0671(2)  .0463(18) Uani d . 1 . . C
    C52B  .0457(3) 1.0460(7)  -.0547(2)  .060(2) Uani d . 1 . . C
    H52B  .0400 1.1108  -.0741  .072 Uiso calc R 1 . . H
    C53B  .0680(3) 1.0750(8)  -.0151(3)  .074(3) Uani d . 1 . . C
    H53B  .0768 1.1597  -.0073  .089 Uiso calc R 1 . . H
    C54B  .0779(3)  .9834(11)  .0135(3)  .087(3) Uani d . 1 . . C
    H54B  .0927 1.0048  .0410  .104 Uiso calc R 1 . . H
    C55B  .0667(3)  .8646(10)  .0027(2)  .082(3) Uani d . 1 . . C
    H55B  .0752  .8006  .0224  .099 Uiso calc R 1 . . H
    C56B  .0423(3)  .8334(7)  -.0376(2)  .063(2) Uani d . 1 . . C
    H56B  .0333  .7484  -.0449  .075 Uiso calc R 1 . . H
    C61B  -.0307(3)  .7355(6)  -.12137(17)  .0443(17) Uani d . 1 . . C
    C62B  -.0086(3)  .6188(6)  -.12428(17)  .0497(17) Uani d . 1 . . C
    H62B  .0290  .6109  -.1271  .060 Uiso calc R 1 . . H
    C63B  -.0414(3)  .5106(7)  -.1231(2)  .068(2) Uani d . 1 . . C
    H63B  -.0262  .4295  -.1248  .082 Uiso calc R 1 . . H
    C64B  -.0967(3)  .5248(8)  -.1192(2)  .072(2) Uani d . 1 . . C
    H64B  -.1194  .4527  -.1188  .087 Uiso calc R 1 . . H
    C65B  -.1188(3)  .6419(8)  -.1161(2)  .077(2) Uani d . 1 . . C
    H65B  -.1563  .6506  -.1131  .092 Uiso calc R 1 . . H
    C66B  -.0860(3)  .7458(7)  -.1173(2)  .062(2) Uani d . 1 . . C
    H66B  -.1014  .8266  -.1153  .074 Uiso calc R 1 . . H
    P3B  .14362(10) 1.34789(17)  -.09423(6)  .0624(6) Uani d . 1 . . P
    F1B  .10757(16) 1.4494(3)  -.12532(11)  .0649(11) Uani d . 1 . . F
    F2B  .16072(17) 1.2776(3)  -.12912(11)  .0760(12) Uani d . 1 . . F
    F3B  .08728(19) 1.2631(4)  -.10349(12)  .0866(14) Uani d . 1 . . F
    F4B  .19994(17) 1.4333(3)  -.08616(12)  .0780(12) Uani d . 1 . . F
    F5B  .1274(2) 1.4147(4)  -.05896(12)  .0958(15) Uani d . 1 . . F
    F6B  .1798(2) 1.2439(4)  -.06402(12)  .1004(16) Uani d . 1 . . F
    O1S  .0479(6)  .4928(13)  .0031(4)  .177(7) Uani d P  .50 . . O
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Ru1A N3A . 1.971(4) Y
    Ru1A N2A . 2.015(4) Y
    Ru1A N1A . 2.044(5) Y
    Ru1A P2A . 2.3937(15) Y
    Ru1A P1A . 2.4092(15) Y
    Ru1A Cl1A . 2.4280(15) ?
    P1A C11A . 1.824(5) ?
    P1A C21A . 1.828(6) ?
    P1A C31A . 1.829(6) ?
    P2A C51A . 1.805(6) ?
    P2A C61A . 1.824(5) ?
    P2A C41A . 1.831(5) ?
    N1A C1A . 1.110(7) ?
    N2A C3A . 1.314(6) ?
    N3A C8A . 1.299(6) ?
    C1A C2A . 1.479(8) ?
    C3A C4A . 1.427(7) ?
    C3A C8A . 1.461(7) ?
    C4A C5A . 1.357(8) ?
    C5A C6A . 1.413(8) ?
    C6A C7A . 1.348(7) ?
    C7A C8A . 1.425(7) ?
    C11A C12A . 1.396(7) ?
    C11A C16A . 1.400(7) ?
    C12A C13A . 1.369(7) ?
    C13A C14A . 1.385(8) ?
    C14A C15A . 1.354(8) ?
    C15A C16A . 1.387(8) ?
    C21A C26A . 1.395(7) ?
    C21A C22A . 1.408(7) ?
    C22A C23A . 1.363(8) ?
    C23A C24A . 1.364(9) ?
    C24A C25A . 1.373(9) ?
    C25A C26A . 1.386(8) ?
    C31A C36A . 1.383(7) ?
    C31A C32A . 1.397(7) ?
    C32A C33A . 1.382(7) ?
    C33A C34A . 1.357(8) ?
    C34A C35A . 1.389(8) ?
    C35A C36A . 1.391(7) ?
    C41A C42A . 1.385(7) ?
    C41A C46A . 1.393(7) ?
    C42A C43A . 1.370(7) ?
    C43A C44A . 1.375(8) ?
    C44A C45A . 1.370(8) ?
    C45A C46A . 1.388(8) ?
    C51A C56A . 1.374(8) ?
    C51A C52A . 1.412(7) ?
    C52A C53A . 1.365(8) ?
    C53A C54A . 1.361(8) ?
    C54A C55A . 1.383(9) ?
    C55A C56A . 1.384(8) ?
    C61A C62A . 1.379(7) ?
    C61A C66A . 1.383(7) ?
    C62A C63A . 1.391(7) ?
    C63A C64A . 1.378(8) ?
    C64A C65A . 1.366(8) ?
    C65A C66A . 1.363(7) ?
    P3A F1A . 1.559(4) ?
    P3A F2A . 1.561(4) ?
    P3A F5A . 1.580(4) ?
    P3A F3A . 1.585(4) ?
    P3A F4A . 1.595(4) ?
    P3A F6A . 1.609(4) ?
    Ru1B N3B . 1.958(4) Y
    Ru1B N1B . 2.029(5) Y
    Ru1B N2B . 2.030(4) Y
    Ru1B P2B . 2.3897(16) Y
    Ru1B P1B . 2.3899(15) Y
    Ru1B Cl1B . 2.4295(16) Y
    P1B C11B . 1.817(6) ?
    P1B C31B . 1.824(6) ?
    P1B C21B . 1.826(6) ?
    P2B C51B . 1.812(7) ?
    P2B C41B . 1.817(7) ?
    P2B C61B . 1.831(6) ?
    N1B C1B . 1.135(7) ?
    N2B C3B . 1.323(7) ?
    N3B C8B . 1.315(6) ?
    C1B C2B . 1.468(8) ?
    C3B C4B . 1.425(8) ?
    C3B C8B . 1.442(7) ?
    C4B C5B . 1.323(8) ?
    C5B C6B . 1.428(8) ?
    C6B C7B . 1.355(7) ?
    C7B C8B . 1.423(7) ?
    C11B C12B . 1.385(7) ?
    C11B C16B . 1.401(7) ?
    C12B C13B . 1.365(8) ?
    C13B C14B . 1.366(8) ?
    C14B C15B . 1.381(8) ?
    C15B C16B . 1.384(8) ?
    C21B C22B . 1.381(8) ?
    C21B C26B . 1.402(8) ?
    C22B C23B . 1.375(8) ?
    C23B C24B . 1.373(10) ?
    C24B C25B . 1.372(10) ?
    C25B C26B . 1.383(9) ?
    C31B C36B . 1.389(7) ?
    C31B C32B . 1.391(7) ?
    C32B C33B . 1.364(7) ?
    C33B C34B . 1.386(8) ?
    C34B C35B . 1.384(7) ?
    C35B C36B . 1.398(7) ?
    C41B C46B . 1.374(8) ?
    C41B C42B . 1.377(8) ?
    C42B C43B . 1.398(9) ?
    C43B C44B . 1.384(9) ?
    C44B C45B . 1.348(10) ?
    C45B C46B . 1.368(9) ?
    C51B C52B . 1.382(8) ?
    C51B C56B . 1.384(8) ?
    C52B C53B . 1.369(9) ?
    C53B C54B . 1.371(10) ?
    C54B C55B . 1.328(10) ?
    C55B C56B . 1.401(9) ?
    C61B C62B . 1.372(8) ?
    C61B C66B . 1.394(8) ?
    C62B C63B . 1.412(8) ?
    C63B C64B . 1.392(9) ?
    C64B C65B . 1.378(9) ?
    C65B C66B . 1.371(8) ?
    P3B F5B . 1.581(4) ?
    P3B F3B . 1.586(4) ?
    P3B F4B . 1.592(4) ?
    P3B F1B . 1.597(4) ?
    P3B F2B . 1.598(4) ?
    P3B F6B . 1.600(4) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    N3A Ru1A N2A . . 77.08(18) Y
    N3A Ru1A N1A . . 92.10(18) Y
    N2A Ru1A N1A . . 169.18(18) Y
    N3A Ru1A P2A . . 91.65(12) Y
    N2A Ru1A P2A . . 92.84(12) Y
    N1A Ru1A P2A . . 87.56(12) Y
    N3A Ru1A P1A . . 93.09(12) Y
    N2A Ru1A P1A . . 92.36(12) Y
    N1A Ru1A P1A . . 88.02(13) Y
    P2A Ru1A P1A . . 173.64(6) Y
    N3A Ru1A Cl1A . . 175.11(14) ?
    N2A Ru1A Cl1A . . 98.08(14) ?
    N1A Ru1A Cl1A . . 92.75(14) ?
    P2A Ru1A Cl1A . . 87.87(5) ?
    P1A Ru1A Cl1A . . 87.77(5) ?
    C11A P1A C21A . . 105.5(3) ?
    C11A P1A C31A . . 102.9(3) ?
    C21A P1A C31A . . 103.8(3) ?
    C11A P1A Ru1A . . 111.84(18) ?
    C21A P1A Ru1A . . 111.89(17) ?
    C31A P1A Ru1A . . 119.64(19) ?
    C51A P2A C61A . . 100.5(3) ?
    C51A P2A C41A . . 108.5(3) ?
    C61A P2A C41A . . 101.7(3) ?
    C51A P2A Ru1A . . 108.98(17) ?
    C61A P2A Ru1A . . 122.1(2) ?
    C41A P2A Ru1A . . 113.68(18) ?
    C1A N1A Ru1A . . 173.7(5) ?
    C3A N2A Ru1A . . 117.8(4) ?
    C8A N3A Ru1A . . 119.0(4) ?
    N1A C1A C2A . . 179.0(8) ?
    N2A C3A C4A . . 128.1(6) ?
    N2A C3A C8A . . 112.2(5) ?
    C4A C3A C8A . . 119.8(6) ?
    C5A C4A C3A . . 118.2(6) ?
    C4A C5A C6A . . 122.3(6) ?
    C7A C6A C5A . . 121.7(6) ?
    C6A C7A C8A . . 119.6(5) ?
    N3A C8A C7A . . 127.7(5) ?
    N3A C8A C3A . . 113.9(5) ?
    C7A C8A C3A . . 118.4(5) ?
    C12A C11A C16A . . 117.6(5) ?
    C12A C11A P1A . . 118.7(4) ?
    C16A C11A P1A . . 123.5(4) ?
    C13A C12A C11A . . 121.7(6) ?
    C12A C13A C14A . . 120.1(6) ?
    C15A C14A C13A . . 119.2(6) ?
    C14A C15A C16A . . 121.9(6) ?
    C15A C16A C11A . . 119.6(6) ?
    C26A C21A C22A . . 118.4(5) ?
    C26A C21A P1A . . 117.9(5) ?
    C22A C21A P1A . . 123.6(5) ?
    C23A C22A C21A . . 119.5(6) ?
    C22A C23A C24A . . 121.6(7) ?
    C23A C24A C25A . . 120.5(7) ?
    C24A C25A C26A . . 119.2(7) ?
    C25A C26A C21A . . 120.8(6) ?
    C36A C31A C32A . . 119.2(5) ?
    C36A C31A P1A . . 121.7(4) ?
    C32A C31A P1A . . 119.0(4) ?
    C33A C32A C31A . . 119.9(6) ?
    C34A C33A C32A . . 120.2(6) ?
    C33A C34A C35A . . 121.5(6) ?
    C34A C35A C36A . . 118.4(6) ?
    C31A C36A C35A . . 120.8(5) ?
    C42A C41A C46A . . 118.6(5) ?
    C42A C41A P2A . . 117.0(4) ?
    C46A C41A P2A . . 124.4(5) ?
    C43A C42A C41A . . 121.9(6) ?
    C42A C43A C44A . . 119.7(6) ?
    C45A C44A C43A . . 119.1(6) ?
    C44A C45A C46A . . 122.1(6) ?
    C45A C46A C41A . . 118.5(6) ?
    C56A C51A C52A . . 116.9(6) ?
    C56A C51A P2A . . 120.2(5) ?
    C52A C51A P2A . . 122.2(5) ?
    C53A C52A C51A . . 120.8(6) ?
    C54A C53A C52A . . 121.1(6) ?
    C53A C54A C55A . . 119.6(7) ?
    C54A C55A C56A . . 119.3(6) ?
    C51A C56A C55A . . 122.2(6) ?
    C62A C61A C66A . . 118.7(5) ?
    C62A C61A P2A . . 121.3(4) ?
    C66A C61A P2A . . 119.7(4) ?
    C61A C62A C63A . . 120.2(5) ?
    C64A C63A C62A . . 119.7(6) ?
    C65A C64A C63A . . 119.9(6) ?
    C66A C65A C64A . . 120.3(6) ?
    C65A C66A C61A . . 121.1(5) ?
    F1A P3A F2A . . 91.7(3) ?
    F1A P3A F5A . . 89.7(3) ?
    F2A P3A F5A . . 178.6(3) ?
    F1A P3A F3A . . 92.2(2) ?
    F2A P3A F3A . . 89.8(2) ?
    F5A P3A F3A . . 90.5(2) ?
    F1A P3A F4A . . 91.4(2) ?
    F2A P3A F4A . . 90.0(2) ?
    F5A P3A F4A . . 89.7(3) ?
    F3A P3A F4A . . 176.4(2) ?
    F1A P3A F6A . . 178.7(3) ?
    F2A P3A F6A . . 89.1(2) ?
    F5A P3A F6A . . 89.5(2) ?
    F3A P3A F6A . . 88.8(2) ?
    F4A P3A F6A . . 87.6(2) ?
    N3B Ru1B N1B . . 91.64(19) Y
    N3B Ru1B N2B . . 76.9(2) Y
    N1B Ru1B N2B . . 168.5(2) Y
    N3B Ru1B P2B . . 92.39(12) Y
    N1B Ru1B P2B . . 88.95(14) Y
    N2B Ru1B P2B . . 91.62(12) Y
    N3B Ru1B P1B . . 91.61(12) Y
    N1B Ru1B P1B . . 89.03(13) Y
    N2B Ru1B P1B . . 91.15(12) Y
    P2B Ru1B P1B . . 175.57(6) Y
    N3B Ru1B Cl1B . . 176.42(15) ?
    N1B Ru1B Cl1B . . 91.94(15) ?
    N2B Ru1B Cl1B . . 99.55(15) ?
    P2B Ru1B Cl1B . . 87.71(5) ?
    P1B Ru1B Cl1B . . 88.42(5) ?
    C11B P1B C31B . . 101.7(3) ?
    C11B P1B C21B . . 106.7(3) ?
    C31B P1B C21B . . 101.9(3) ?
    C11B P1B Ru1B . . 109.99(16) ?
    C31B P1B Ru1B . . 119.2(2) ?
    C21B P1B Ru1B . . 115.72(19) ?
    C51B P2B C41B . . 106.3(3) ?
    C51B P2B C61B . . 103.8(3) ?
    C41B P2B C61B . . 102.8(3) ?
    C51B P2B Ru1B . . 108.2(2) ?
    C41B P2B Ru1B . . 114.8(2) ?
    C61B P2B Ru1B . . 119.7(2) ?
    C1B N1B Ru1B . . 175.3(5) ?
    C3B N2B Ru1B . . 116.9(4) ?
    C8B N3B Ru1B . . 119.8(4) ?
    N1B C1B C2B . . 179.5(9) ?
    N2B C3B C4B . . 127.2(6) ?
    N2B C3B C8B . . 113.1(5) ?
    C4B C3B C8B . . 119.7(6) ?
    C5B C4B C3B . . 118.6(6) ?
    C4B C5B C6B . . 122.5(6) ?
    C7B C6B C5B . . 121.5(6) ?
    C6B C7B C8B . . 118.2(6) ?
    N3B C8B C7B . . 127.3(5) ?
    N3B C8B C3B . . 113.2(5) ?
    C7B C8B C3B . . 119.5(5) ?
    C12B C11B C16B . . 116.5(6) ?
    C12B C11B P1B . . 123.0(5) ?
    C16B C11B P1B . . 120.0(5) ?
    C13B C12B C11B . . 122.1(6) ?
    C12B C13B C14B . . 120.4(6) ?
    C13B C14B C15B . . 120.0(7) ?
    C14B C15B C16B . . 119.2(6) ?
    C15B C16B C11B . . 121.7(6) ?
    C22B C21B C26B . . 118.5(6) ?
    C22B C21B P1B . . 125.1(5) ?
    C26B C21B P1B . . 116.4(5) ?
    C23B C22B C21B . . 120.6(7) ?
    C24B C23B C22B . . 121.0(7) ?
    C25B C24B C23B . . 119.2(7) ?
    C24B C25B C26B . . 120.8(8) ?
    C25B C26B C21B . . 119.9(6) ?
    C36B C31B C32B . . 119.2(5) ?
    C36B C31B P1B . . 120.8(4) ?
    C32B C31B P1B . . 119.8(4) ?
    C33B C32B C31B . . 120.7(6) ?
    C32B C33B C34B . . 120.4(5) ?
    C35B C34B C33B . . 120.0(6) ?
    C34B C35B C36B . . 119.4(6) ?
    C31B C36B C35B . . 120.2(5) ?
    C46B C41B C42B . . 118.4(7) ?
    C46B C41B P2B . . 125.6(6) ?
    C42B C41B P2B . . 116.1(5) ?
    C41B C42B C43B . . 121.0(7) ?
    C44B C43B C42B . . 119.2(7) ?
    C45B C44B C43B . . 118.5(8) ?
    C44B C45B C46B . . 122.7(8) ?
    C45B C46B C41B . . 119.9(7) ?
    C52B C51B C56B . . 116.8(7) ?
    C52B C51B P2B . . 122.1(6) ?
    C56B C51B P2B . . 120.1(6) ?
    C53B C52B C51B . . 121.1(8) ?
    C52B C53B C54B . . 120.9(8) ?
    C55B C54B C53B . . 119.7(8) ?
    C54B C55B C56B . . 120.2(9) ?
    C51B C56B C55B . . 121.1(7) ?
    C62B C61B C66B . . 119.3(6) ?
    C62B C61B P2B . . 122.4(5) ?
    C66B C61B P2B . . 118.2(5) ?
    C61B C62B C63B . . 120.2(6) ?
    C64B C63B C62B . . 118.8(7) ?
    C65B C64B C63B . . 121.0(7) ?
    C66B C65B C64B . . 119.3(7) ?
    C65B C66B C61B . . 121.5(7) ?
    F5B P3B F3B . . 90.8(2) ?
    F5B P3B F4B . . 90.4(2) ?
    F3B P3B F4B . . 178.5(3) ?
    F5B P3B F1B . . 91.0(2) ?
    F3B P3B F1B . . 89.4(2) ?
    F4B P3B F1B . . 89.6(2) ?
    F5B P3B F2B . . 178.6(3) ?
    F3B P3B F2B . . 89.0(2) ?
    F4B P3B F2B . . 89.8(2) ?
    F1B P3B F2B . . 90.4(2) ?
    F5B P3B F6B . . 90.5(3) ?
    F3B P3B F6B . . 90.2(2) ?
    F4B P3B F6B . . 90.7(2) ?
    F1B P3B F6B . . 178.5(3) ?
    F2B P3B F6B . . 88.1(2) ?
