#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/44/4334466.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_4334466
loop_
_publ_author_name
'Francys E. Fernández'
'M. Carmen Puerta'
'Pedro Valerga'
_publ_contact_author_address
;
Departamento de CMIM y Química Inorgánica
Universidad de Cádiz
Facultad de Ciencias
Campus Universitario del Río San Pedro
11510. Puerto Real. SPAIN.
;
_publ_contact_author_email       pedro.valerga@uca.es
_publ_contact_author_fax         '34 (956) 016288'
_publ_contact_author_name        'Pedro Valerga'
_publ_contact_author_phone       '34 (956) 016340'
_publ_section_title
;
 Picolyl-NHC Hydrotris(pyrazolyl)borate Ruthenium(II) Complexes:
 Synthesis, Characterization, and Reactivity with Small Molecules
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4396
_journal_page_last               4410
_journal_paper_doi               10.1021/ic302553z
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
'C25 H23 B N9 O Ru, C32 H12 B F24, C2.36 H5.90 O0.5O'
_chemical_formula_sum            'C59 H40 B2 F24 N9 O1.5 Ru'
_chemical_formula_weight         1477.69
_chemical_name_systematic
;
Carbonyl-{κ² C,N-3-phenyl-1-(pyrid-2-ylmethyl)-2,3-dihydro-
imidazole-2-ylidene}-{κ³ N,N',N''-tris(pirazolyl)borate}-ruthenium(II)]
bis[tetrakis{3,5-bis(trifluoromethyl)phenyl}borate] 0.5 diethyleter solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.159(4)
_cell_length_b                   18.561(4)
_cell_length_c                   16.366(3)
_cell_measurement_reflns_used    5291
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.241
_cell_measurement_theta_min      2.366
_cell_volume                     6261(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'ORTEP-3 vers. 1.08 (Farrugia, 2005)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '1700 omega scan frames, 0.3 deg, 10 sec'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40779
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.09
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker SMART APEX'
_diffrn_standards_decay_%        0.0007
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       plate
_exptl_crystal_F_000             2956
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         11028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0607
_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)+(0.0602P)²+12.2670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1360
_refine_ls_wR_factor_ref         0.1453
_reflns_number_gt                9234
_reflns_number_total             11028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302553z_si_002_4.cif
_cod_data_source_block           pv1227
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C59 H40 B2 F24 N9 O1.50 Ru'
_cod_database_code               4334466
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'
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
Ru1 Ru 0.718837(15) 0.680055(17) 0.31092(2) 0.01938(11) Uani 1 1 d .
O1 O 0.67051(17) 0.66505(18) 0.1267(2) 0.0419(8) Uani 1 1 d .
N1 N 0.81238(16) 0.69337(17) 0.2945(2) 0.0205(7) Uani 1 1 d .
N2 N 0.85082(16) 0.74638(18) 0.3381(2) 0.0240(8) Uani 1 1 d .
N3 N 0.71423(17) 0.79407(18) 0.3012(2) 0.0262(8) Uani 1 1 d .
N4 N 0.76370(17) 0.83424(17) 0.3462(2) 0.0262(8) Uani 1 1 d .
N5 N 0.75529(16) 0.69974(18) 0.4406(2) 0.0234(8) Uani 1 1 d .
N6 N 0.80307(17) 0.74973(19) 0.4648(2) 0.0277(8) Uani 1 1 d .
N7 N 0.67126(15) 0.52845(18) 0.3056(2) 0.0220(7) Uani 1 1 d .
N8 N 0.77398(16) 0.52209(17) 0.3524(2) 0.0208(7) Uani 1 1 d .
N9 N 0.62681(16) 0.67290(18) 0.3406(2) 0.0233(8) Uani 1 1 d .
C1 C 0.9086(2) 0.7453(2) 0.3165(3) 0.0296(10) Uani 1 1 d .
H1 H 0.9440 0.7766 0.3377 0.035 Uiso 1 1 calc R
C2 C 0.9077(2) 0.6914(2) 0.2588(3) 0.0281(10) Uani 1 1 d .
H2 H 0.9418 0.6779 0.2327 0.034 Uiso 1 1 calc R
C3 C 0.8468(2) 0.6609(2) 0.2468(3) 0.0250(9) Uani 1 1 d .
H3 H 0.8316 0.6221 0.2097 0.030 Uiso 1 1 calc R
C4 C 0.7506(3) 0.9049(2) 0.3310(3) 0.0347(11) Uani 1 1 d .
H4 H 0.7776 0.9438 0.3552 0.042 Uiso 1 1 calc R
C5 C 0.6923(2) 0.9112(2) 0.2752(3) 0.0363(11) Uani 1 1 d .
H5 H 0.6711 0.9544 0.2528 0.044 Uiso 1 1 calc R
C6 C 0.6704(2) 0.8405(2) 0.2579(3) 0.0303(10) Uani 1 1 d .
H6 H 0.6306 0.8273 0.2212 0.036 Uiso 1 1 calc R
C7 C 0.8202(2) 0.7525(2) 0.5490(3) 0.0348(11) Uani 1 1 d .
H7 H 0.8525 0.7831 0.5810 0.042 Uiso 1 1 calc R
C8 C 0.7832(2) 0.7035(2) 0.5812(3) 0.0337(11) Uani 1 1 d .
H8 H 0.7847 0.6932 0.6385 0.040 Uiso 1 1 calc R
C9 C 0.7434(2) 0.6729(2) 0.5115(3) 0.0274(10) Uani 1 1 d .
H9 H 0.7115 0.6372 0.5135 0.033 Uiso 1 1 calc R
C10 C 0.72499(19) 0.5702(2) 0.3253(2) 0.0207(9) Uani 1 1 d .
C11 C 0.6856(2) 0.4559(2) 0.3188(3) 0.0279(10) Uani 1 1 d .
H11 H 0.6557 0.4170 0.3091 0.034 Uiso 1 1 calc R
C12 C 0.7499(2) 0.4517(2) 0.3480(3) 0.0256(9) Uani 1 1 d .
H12 H 0.7745 0.4089 0.3629 0.031 Uiso 1 1 calc R
C13 C 0.84298(19) 0.5347(2) 0.3749(2) 0.0212(9) Uani 1 1 d .
C14 C 0.8816(2) 0.4976(2) 0.3313(3) 0.0247(9) Uani 1 1 d .
H14 H 0.8625 0.4654 0.2876 0.030 Uiso 1 1 calc R
C15 C 0.9478(2) 0.5077(2) 0.3516(3) 0.0316(10) Uani 1 1 d .
H15 H 0.9746 0.4821 0.3221 0.038 Uiso 1 1 calc R
C16 C 0.9753(2) 0.5550(3) 0.4147(3) 0.0356(11) Uani 1 1 d .
H16 H 1.0208 0.5628 0.4280 0.043 Uiso 1 1 calc R
C17 C 0.9362(2) 0.5910(3) 0.4586(3) 0.0365(11) Uani 1 1 d .
H17 H 0.9554 0.6231 0.5023 0.044 Uiso 1 1 calc R
C18 C 0.8700(2) 0.5809(2) 0.4398(3) 0.0252(9) Uani 1 1 d .
H18 H 0.8435 0.6051 0.4707 0.030 Uiso 1 1 calc R
C19 C 0.60623(19) 0.5558(2) 0.2698(3) 0.0257(9) Uani 1 1 d .
H19A H 0.5747 0.5157 0.2652 0.031 Uiso 1 1 calc R
H19B H 0.6046 0.5741 0.2126 0.031 Uiso 1 1 calc R
C20 C 0.5866(2) 0.6154(2) 0.3219(3) 0.0260(9) Uani 1 1 d .
C21 C 0.5291(2) 0.6103(3) 0.3488(3) 0.0310(10) Uani 1 1 d .
H21 H 0.5018 0.5694 0.3346 0.037 Uiso 1 1 calc R
C22 C 0.5115(2) 0.6655(3) 0.3967(3) 0.0362(11) Uani 1 1 d .
H22 H 0.4723 0.6630 0.4157 0.043 Uiso 1 1 calc R
C23 C 0.5526(2) 0.7240(2) 0.4161(3) 0.0318(10) Uani 1 1 d .
H23 H 0.5420 0.7625 0.4489 0.038 Uiso 1 1 calc R
C24 C 0.6092(2) 0.7259(2) 0.3872(3) 0.0282(10) Uani 1 1 d .
H24 H 0.6369 0.7665 0.4008 0.034 Uiso 1 1 calc R
C25 C 0.68652(18) 0.6692(2) 0.1922(3) 0.0184(8) Uani 1 1 d .
B1 B 0.8245(3) 0.7969(3) 0.3977(3) 0.0283(11) Uani 1 1 d .
H1A H 0.8580 0.8329 0.4243 0.034 Uiso 1 1 calc R
F1 F 0.51033(13) 0.86177(14) 0.16283(17) 0.0401(7) Uani 1 1 d .
F2 F 0.53134(13) 0.74846(15) 0.17032(19) 0.0454(7) Uani 1 1 d .
F3 F 0.45952(13) 0.78973(16) 0.06779(16) 0.0443(7) Uani 1 1 d .
F4 F 0.43996(15) 0.83705(17) 0.45712(17) 0.0498(8) Uani 1 1 d .
F5 F 0.39233(16) 0.92273(14) 0.38216(17) 0.0481(8) Uani 1 1 d .
F6 F 0.33702(15) 0.84096(17) 0.4275(2) 0.0572(9) Uani 1 1 d .
F7 F 0.08213(13) 0.52872(17) 0.2729(2) 0.0580(9) Uani 1 1 d .
F8 F 0.12146(14) 0.45423(17) 0.36821(18) 0.0516(8) Uani 1 1 d .
F9 F 0.12528(15) 0.43240(19) 0.2421(2) 0.0704(11) Uani 1 1 d .
F10 F 0.34766(14) 0.47810(16) 0.51402(17) 0.0473(8) Uani 1 1 d .
F11 F 0.3773(2) 0.5857(2) 0.5086(2) 0.0850(14) Uani 1 1 d .
F12 F 0.41300(16) 0.5101(3) 0.4376(2) 0.0992(17) Uani 1 1 d .
F13 F 0.17180(18) 0.5522(2) -0.1125(2) 0.0801(13) Uani 1 1 d .
F14 F 0.18202(16) 0.4443(2) -0.06883(19) 0.0669(10) Uani 1 1 d .
F15 F 0.24206(14) 0.48360(16) -0.14707(16) 0.0461(7) Uani 1 1 d .
F16 F 0.45640(13) 0.46935(16) 0.18554(17) 0.0458(7) Uani 1 1 d .
F17 F 0.48154(14) 0.5249(2) 0.0854(2) 0.0672(10) Uani 1 1 d .
F18 F 0.44004(17) 0.4200(2) 0.0656(2) 0.0833(13) Uani 1 1 d .
F19 F 0.04684(13) 0.73647(15) 0.23794(18) 0.0433(7) Uani 1 1 d .
F20 F 0.01491(15) 0.82821(19) 0.1612(2) 0.0643(10) Uani 1 1 d .
F21 F 0.09132(16) 0.83872(17) 0.2709(2) 0.0578(9) Uani 1 1 d .
F22 F 0.20403(19) 0.8150(2) -0.0836(2) 0.0763(12) Uani 1 1 d .
F23 F 0.15163(16) 0.90125(15) -0.04252(18) 0.0525(8) Uani 1 1 d .
F24 F 0.1002(2) 0.8130(2) -0.1037(2) 0.0779(12) Uani 1 1 d .
C26 C 0.33641(19) 0.7173(2) 0.2164(2) 0.0193(8) Uani 1 1 d .
C27 C 0.38371(19) 0.7335(2) 0.1716(2) 0.0215(9) Uani 1 1 d .
H27 H 0.3829 0.7087 0.1206 0.026 Uiso 1 1 calc R
C28 C 0.43185(19) 0.7845(2) 0.1992(2) 0.0204(8) Uani 1 1 d .
C29 C 0.4347(2) 0.8225(2) 0.2729(3) 0.0245(9) Uani 1 1 d .
H29 H 0.4681 0.8568 0.2923 0.029 Uiso 1 1 calc R
C30 C 0.3873(2) 0.8090(2) 0.3178(2) 0.0214(9) Uani 1 1 d .
C31 C 0.33966(19) 0.7577(2) 0.2898(2) 0.0204(8) Uani 1 1 d .
H31 H 0.3079 0.7497 0.3215 0.025 Uiso 1 1 calc R
C32 C 0.4828(2) 0.7967(2) 0.1501(3) 0.0291(10) Uani 1 1 d .
C33 C 0.3886(2) 0.8518(2) 0.3957(3) 0.0273(10) Uani 1 1 d .
C34 C 0.26456(19) 0.6085(2) 0.2587(2) 0.0195(8) Uani 1 1 d .
C35 C 0.20598(19) 0.5709(2) 0.2516(2) 0.0198(8) Uani 1 1 d .
H35 H 0.1717 0.5794 0.2040 0.024 Uiso 1 1 calc R
C36 C 0.19627(19) 0.5219(2) 0.3112(2) 0.0212(9) Uani 1 1 d .
C37 C 0.2451(2) 0.5064(2) 0.3809(3) 0.0255(9) Uani 1 1 d .
H37 H 0.2385 0.4727 0.4219 0.031 Uiso 1 1 calc R
C38 C 0.3039(2) 0.5419(2) 0.3887(2) 0.0234(9) Uani 1 1 d .
C39 C 0.31270(19) 0.5918(2) 0.3292(2) 0.0215(9) Uani 1 1 d .
H39 H 0.3534 0.6156 0.3369 0.026 Uiso 1 1 calc R
C40 C 0.1321(2) 0.4838(2) 0.2986(3) 0.0273(10) Uani 1 1 d .
C41 C 0.3597(2) 0.5266(3) 0.4607(3) 0.0380(12) Uani 1 1 d .
C42 C 0.29372(19) 0.6034(2) 0.1154(2) 0.0187(8) Uani 1 1 d .
C43 C 0.2496(2) 0.5798(2) 0.0436(2) 0.0219(9) Uani 1 1 d .
H43 H 0.2078 0.6014 0.0294 0.026 Uiso 1 1 calc R
C44 C 0.2647(2) 0.5260(2) -0.0077(2) 0.0235(9) Uani 1 1 d .
C45 C 0.3250(2) 0.4926(2) 0.0108(3) 0.0245(9) Uani 1 1 d .
H45 H 0.3351 0.4555 -0.0241 0.029 Uiso 1 1 calc R
C46 C 0.3699(2) 0.5148(2) 0.0811(3) 0.0238(9) Uani 1 1 d .
C47 C 0.35422(19) 0.5689(2) 0.1318(2) 0.0211(9) Uani 1 1 d .
H47 H 0.3860 0.5833 0.1799 0.025 Uiso 1 1 calc R
C48 C 0.2157(2) 0.5025(3) -0.0828(3) 0.0350(11) Uani 1 1 d .
C49 C 0.4359(2) 0.4814(3) 0.1029(3) 0.0351(11) Uani 1 1 d .
C50 C 0.21413(18) 0.7122(2) 0.1442(2) 0.0181(8) Uani 1 1 d .
C51 C 0.16695(19) 0.7309(2) 0.1881(2) 0.0204(8) Uani 1 1 d .
H51 H 0.1693 0.7104 0.2419 0.024 Uiso 1 1 calc R
C52 C 0.1166(2) 0.7786(2) 0.1557(3) 0.0243(9) Uani 1 1 d .
C53 C 0.1125(2) 0.8102(2) 0.0784(3) 0.0244(9) Uani 1 1 d .
H53 H 0.0784 0.8429 0.0560 0.029 Uiso 1 1 calc R
C54 C 0.1590(2) 0.7935(2) 0.0342(3) 0.0246(9) Uani 1 1 d .
C55 C 0.20906(19) 0.7458(2) 0.0665(2) 0.0218(9) Uani 1 1 d .
H55 H 0.2407 0.7358 0.0350 0.026 Uiso 1 1 calc R
C56 C 0.0677(2) 0.7957(2) 0.2062(3) 0.0315(11) Uani 1 1 d .
C57 C 0.1544(3) 0.8294(3) -0.0489(3) 0.0383(12) Uani 1 1 d .
B2 B 0.2769(2) 0.6610(2) 0.1840(3) 0.0189(9) Uani 1 1 d .
O2 O 0.0000 1.0000 0.5000 0.243(7) Uiso 1 2 d S
C58 C 0.0135(15) 0.9233(17) 0.549(2) 0.45(2) Uiso 1 1 d .
H58A H 0.0466 0.9264 0.6027 0.537 Uiso 1 1 calc R
H58B H -0.0264 0.8999 0.5582 0.537 Uiso 1 1 calc R
C59 C 0.0375(9) 0.8917(11) 0.4830(12) 0.257(9) Uiso 1 1 d .
H59A H 0.0169 0.9148 0.4298 0.386 Uiso 1 1 calc R
H59B H 0.0276 0.8401 0.4798 0.386 Uiso 1 1 calc R
H59C H 0.0846 0.8986 0.4937 0.386 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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
C25 Ru1 C10 90.57(15) .
C25 Ru1 N1 90.77(14) .
C10 Ru1 N1 95.48(14) .
C25 Ru1 N9 95.16(15) .
C10 Ru1 N9 87.09(14) .
N1 Ru1 N9 173.51(13) .
C25 Ru1 N5 176.06(14) .
C10 Ru1 N5 93.30(14) .
N1 Ru1 N5 88.11(13) .
N9 Ru1 N5 85.79(13) .
C25 Ru1 N3 91.67(15) .
C10 Ru1 N3 177.75(15) .
N1 Ru1 N3 84.28(13) .
N9 Ru1 N3 92.91(13) .
N5 Ru1 N3 84.46(13) .
C3 N1 N2 107.0(3) .
C3 N1 Ru1 133.6(3) .
N2 N1 Ru1 119.4(2) .
C1 N2 N1 108.7(3) .
C1 N2 B1 130.7(4) .
N1 N2 B1 120.5(3) .
C6 N3 N4 106.8(3) .
C6 N3 Ru1 133.9(3) .
N4 N3 Ru1 119.3(3) .
C4 N4 N3 109.4(4) .
C4 N4 B1 130.6(4) .
N3 N4 B1 119.8(3) .
C9 N5 N6 105.9(3) .
C9 N5 Ru1 135.0(3) .
N6 N5 Ru1 119.1(2) .
C7 N6 N5 109.5(3) .
C7 N6 B1 130.6(4) .
N5 N6 B1 119.6(3) .
C10 N7 C11 112.2(3) .
C10 N7 C19 124.2(3) .
C11 N7 C19 123.6(3) .
C10 N8 C12 110.7(3) .
C10 N8 C13 128.9(3) .
C12 N8 C13 120.0(3) .
C24 N9 C20 117.6(4) .
C24 N9 Ru1 118.1(3) .
C20 N9 Ru1 124.1(3) .
N2 C1 C2 108.6(4) .
N2 C1 H1 125.7 .
C2 C1 H1 125.7 .
C1 C2 C3 105.3(4) .
C1 C2 H2 127.3 .
C3 C2 H2 127.3 .
N1 C3 C2 110.4(4) .
N1 C3 H3 124.8 .
C2 C3 H3 124.8 .
N4 C4 C5 108.9(4) .
N4 C4 H4 125.6 .
C5 C4 H4 125.6 .
C4 C5 C6 105.2(4) .
C4 C5 H5 127.4 .
C6 C5 H5 127.4 .
N3 C6 C5 109.8(4) .
N3 C6 H6 125.1 .
C5 C6 H6 125.1 .
N6 C7 C8 108.7(4) .
N6 C7 H7 125.6 .
C8 C7 H7 125.6 .
C9 C8 C7 104.4(4) .
C9 C8 H8 127.8 .
C7 C8 H8 127.8 .
N5 C9 C8 111.4(4) .
N5 C9 H9 124.3 .
C8 C9 H9 124.3 .
N7 C10 N8 103.8(3) .
N7 C10 Ru1 120.9(3) .
N8 C10 Ru1 135.3(3) .
C12 C11 N7 106.3(4) .
C12 C11 H11 126.8 .
N7 C11 H11 126.8 .
C11 C12 N8 107.0(4) .
C11 C12 H12 126.5 .
N8 C12 H12 126.5 .
C14 C13 C18 121.0(4) .
C14 C13 N8 118.0(4) .
C18 C13 N8 121.0(4) .
C15 C14 C13 119.7(4) .
C15 C14 H14 120.2 .
C13 C14 H14 120.2 .
C14 C15 C16 120.0(4) .
C14 C15 H15 120.0 .
C16 C15 H15 120.0 .
C15 C16 C17 119.8(4) .
C15 C16 H16 120.1 .
C17 C16 H16 120.1 .
C18 C17 C16 121.0(4) .
C18 C17 H17 119.5 .
C16 C17 H17 119.5 .
C17 C18 C13 118.6(4) .
C17 C18 H18 120.7 .
C13 C18 H18 120.7 .
N7 C19 C20 112.5(3) .
N7 C19 H19A 109.1 .
C20 C19 H19A 109.1 .
N7 C19 H19B 109.1 .
C20 C19 H19B 109.1 .
H19A C19 H19B 107.8 .
N9 C20 C21 122.1(4) .
N9 C20 C19 117.7(4) .
C21 C20 C19 120.2(4) .
C22 C21 C20 119.6(4) .
C22 C21 H21 120.2 .
C20 C21 H21 120.2 .
C23 C22 C21 118.3(4) .
C23 C22 H22 120.8 .
C21 C22 H22 120.8 .
C22 C23 C24 119.2(4) .
C22 C23 H23 120.4 .
C24 C23 H23 120.4 .
N9 C24 C23 123.1(4) .
N9 C24 H24 118.4 .
C23 C24 H24 118.4 .
O1 C25 Ru1 177.2(4) .
N4 B1 N2 107.7(4) .
N4 B1 N6 107.5(4) .
N2 B1 N6 108.0(4) .
N4 B1 H1A 111.1 .
N2 B1 H1A 111.1 .
N6 B1 H1A 111.1 .
C27 C26 C31 115.5(4) .
C27 C26 B2 123.9(3) .
C31 C26 B2 120.4(3) .
C28 C27 C26 122.2(4) .
C28 C27 H27 118.9 .
C26 C27 H27 118.9 .
C29 C28 C27 121.0(4) .
C29 C28 C32 119.6(4) .
C27 C28 C32 119.4(4) .
C28 C29 C30 118.1(4) .
C28 C29 H29 120.9 .
C30 C29 H29 120.9 .
C31 C30 C29 120.4(4) .
C31 C30 C33 121.2(4) .
C29 C30 C33 118.4(4) .
C30 C31 C26 122.7(4) .
C30 C31 H31 118.6 .
C26 C31 H31 118.6 .
F3 C32 F1 107.1(3) .
F3 C32 F2 105.8(4) .
F1 C32 F2 106.4(3) .
F3 C32 C28 112.3(4) .
F1 C32 C28 113.1(3) .
F2 C32 C28 111.6(3) .
F6 C33 F4 106.0(4) .
F6 C33 F5 107.3(4) .
F4 C33 F5 104.9(4) .
F6 C33 C30 113.3(4) .
F4 C33 C30 112.9(3) .
F5 C33 C30 111.8(3) .
C39 C34 C35 115.2(4) .
C39 C34 B2 123.0(3) .
C35 C34 B2 121.5(3) .
C36 C35 C34 122.5(4) .
C36 C35 H35 118.7 .
C34 C35 H35 118.7 .
C35 C36 C37 121.0(4) .
C35 C36 C40 119.1(4) .
C37 C36 C40 119.8(4) .
C36 C37 C38 117.7(4) .
C36 C37 H37 121.2 .
C38 C37 H37 121.2 .
C37 C38 C39 120.7(4) .
C37 C38 C41 121.0(4) .
C39 C38 C41 118.2(4) .
C38 C39 C34 122.8(4) .
C38 C39 H39 118.6 .
C34 C39 H39 118.6 .
F9 C40 F8 106.9(4) .
F9 C40 F7 106.1(4) .
F8 C40 F7 104.6(3) .
F9 C40 C36 113.0(3) .
F8 C40 C36 113.6(4) .
F7 C40 C36 112.0(4) .
F12 C41 F10 109.9(4) .
F12 C41 F11 102.4(4) .
F10 C41 F11 103.9(4) .
F12 C41 C38 113.4(4) .
F10 C41 C38 114.5(4) .
F11 C41 C38 111.7(4) .
C43 C42 C47 115.2(4) .
C43 C42 B2 124.8(3) .
C47 C42 B2 119.7(3) .
C44 C43 C42 122.3(4) .
C44 C43 H43 118.9 .
C42 C43 H43 118.9 .
C45 C44 C43 120.9(4) .
C45 C44 C48 119.1(4) .
C43 C44 C48 119.9(4) .
C46 C45 C44 118.4(4) .
C46 C45 H45 120.8 .
C44 C45 H45 120.8 .
C45 C46 C47 120.1(4) .
C45 C46 C49 120.4(4) .
C47 C46 C49 119.6(4) .
C46 C47 C42 123.1(4) .
C46 C47 H47 118.4 .
C42 C47 H47 118.4 .
F13 C48 F14 105.6(4) .
F13 C48 F15 106.0(4) .
F14 C48 F15 104.7(4) .
F13 C48 C44 113.7(4) .
F14 C48 C44 113.2(4) .
F15 C48 C44 112.9(4) .
F18 C49 F17 107.4(4) .
F18 C49 F16 106.5(4) .
F17 C49 F16 103.4(4) .
F18 C49 C46 114.1(4) .
F17 C49 C46 112.4(4) .
F16 C49 C46 112.4(4) .
C51 C50 C55 116.1(4) .
C51 C50 B2 123.1(3) .
C55 C50 B2 120.5(3) .
C50 C51 C52 122.3(4) .
C50 C51 H51 118.9 .
C52 C51 H51 118.9 .
C53 C52 C51 120.2(4) .
C53 C52 C56 120.6(4) .
C51 C52 C56 119.2(4) .
C52 C53 C54 118.6(4) .
C52 C53 H53 120.7 .
C54 C53 H53 120.7 .
C53 C54 C55 121.0(4) .
C53 C54 C57 117.8(4) .
C55 C54 C57 121.1(4) .
C54 C55 C50 121.7(4) .
C54 C55 H55 119.1 .
C50 C55 H55 119.1 .
F21 C56 F19 106.4(4) .
F21 C56 F20 106.5(4) .
F19 C56 F20 106.1(4) .
F21 C56 C52 112.7(4) .
F19 C56 C52 111.8(4) .
F20 C56 C52 112.8(4) .
F24 C57 F22 108.2(4) .
F24 C57 F23 103.6(4) .
F22 C57 F23 106.6(4) .
F24 C57 C54 112.5(4) .
F22 C57 C54 113.8(4) .
F23 C57 C54 111.6(4) .
C34 B2 C26 112.5(3) .
C34 B2 C50 113.1(3) .
C26 B2 C50 104.7(3) .
C34 B2 C42 102.7(3) .
C26 B2 C42 111.5(3) .
C50 B2 C42 112.6(3) .
C58 O2 C58 180(2) 3_576
C59 C58 O2 92(2) .
C59 C58 H58A 113.3 .
O2 C58 H58A 113.3 .
C59 C58 H58B 113.3 .
O2 C58 H58B 113.3 .
H58A C58 H58B 110.6 .
C58 C59 H59A 109.5 .
C58 C59 H59B 109.5 .
H59A C59 H59B 109.5 .
C58 C59 H59C 109.5 .
H59A C59 H59C 109.5 .
H59B C59 H59C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C25 1.920(5) .
Ru1 C10 2.053(4) .
Ru1 N1 2.071(3) .
Ru1 N9 2.115(3) .
Ru1 N5 2.119(3) .
Ru1 N3 2.123(3) .
O1 C25 1.051(5) .
N1 C3 1.326(5) .
N1 N2 1.370(4) .
N2 C1 1.347(5) .
N2 B1 1.545(6) .
N3 C6 1.344(6) .
N3 N4 1.359(5) .
N4 C4 1.352(5) .
N4 B1 1.535(6) .
N5 C9 1.338(5) .
N5 N6 1.363(5) .
N6 C7 1.345(6) .
N6 B1 1.550(6) .
N7 C10 1.353(5) .
N7 C11 1.386(5) .
N7 C19 1.459(5) .
N8 C10 1.364(5) .
N8 C12 1.399(5) .
N8 C13 1.442(5) .
N9 C24 1.348(5) .
N9 C20 1.357(5) .
C1 C2 1.373(6) .
C1 H1 0.9500 .
C2 C3 1.381(6) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C4 C5 1.365(7) .
C4 H4 0.9500 .
C5 C6 1.400(6) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.380(6) .
C7 H7 0.9500 .
C8 C9 1.378(6) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C11 C12 1.340(6) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.382(6) .
C13 C18 1.385(6) .
C14 C15 1.379(6) .
C14 H14 0.9500 .
C15 C16 1.380(7) .
C15 H15 0.9500 .
C16 C17 1.382(6) .
C16 H16 0.9500 .
C17 C18 1.378(6) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.510(6) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.388(6) .
C21 C22 1.390(6) .
C21 H21 0.9500 .
C22 C23 1.382(7) .
C22 H22 0.9500 .
C23 C24 1.383(6) .
C23 H23 0.9500 .
C24 H24 0.9500 .
B1 H1A 1.0000 .
F1 C32 1.337(5) .
F2 C32 1.346(5) .
F3 C32 1.332(5) .
F4 C33 1.332(5) .
F5 C33 1.341(5) .
F6 C33 1.326(5) .
F7 C40 1.339(5) .
F8 C40 1.328(5) .
F9 C40 1.313(5) .
F10 C41 1.318(5) .
F11 C41 1.350(6) .
F12 C41 1.304(6) .
F13 C48 1.322(5) .
F14 C48 1.342(6) .
F15 C48 1.343(5) .
F16 C49 1.343(5) .
F17 C49 1.337(6) .
F18 C49 1.305(5) .
F19 C56 1.333(5) .
F20 C56 1.336(5) .
F21 C56 1.331(6) .
F22 C57 1.329(6) .
F23 C57 1.341(5) .
F24 C57 1.323(6) .
C26 C27 1.400(5) .
C26 C31 1.404(5) .
C26 B2 1.631(6) .
C27 C28 1.390(6) .
C27 H27 0.9500 .
C28 C29 1.387(6) .
C28 C32 1.501(6) .
C29 C30 1.393(6) .
C29 H29 0.9500 .
C30 C31 1.387(6) .
C30 C33 1.497(6) .
C31 H31 0.9500 .
C34 C39 1.390(6) .
C34 C35 1.404(5) .
C34 B2 1.630(6) .
C35 C36 1.382(5) .
C35 H35 0.9500 .
C36 C37 1.385(6) .
C36 C40 1.503(6) .
C37 C38 1.388(6) .
C37 H37 0.9500 .
C38 C39 1.388(6) .
C38 C41 1.494(6) .
C39 H39 0.9500 .
C42 C43 1.395(6) .
C42 C47 1.402(5) .
C42 B2 1.646(6) .
C43 C44 1.389(6) .
C43 H43 0.9500 .
C44 C45 1.389(6) .
C44 C48 1.483(6) .
C45 C46 1.379(6) .
C45 H45 0.9500 .
C46 C47 1.391(5) .
C46 C49 1.495(6) .
C47 H47 0.9500 .
C50 C51 1.399(5) .
C50 C55 1.398(5) .
C50 B2 1.643(6) .
C51 C52 1.395(6) .
C51 H51 0.9500 .
C52 C53 1.379(6) .
C52 C56 1.497(6) .
C53 C54 1.382(6) .
C53 H53 0.9500 .
C54 C55 1.390(6) .
C54 C57 1.497(6) .
C55 H55 0.9500 .
O2 C58 1.63(3) 3_576
O2 C58 1.63(3) .
C58 C59 1.42(3) .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
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
C25 Ru1 N1 C3 -42.3(4)
C10 Ru1 N1 C3 48.3(4)
N5 Ru1 N1 C3 141.5(4)
N3 Ru1 N1 C3 -133.9(4)
C25 Ru1 N1 N2 136.3(3)
N5 Ru1 N1 N2 -39.9(3)
N3 Ru1 N1 N2 44.7(3)
C3 N1 N2 C1 -0.3(4)
Ru1 N1 N2 C1 -179.2(3)
C3 N1 N2 B1 177.8(4)
Ru1 N1 N2 B1 -1.2(5)
C25 Ru1 N3 C6 42.4(4)
N1 Ru1 N3 C6 133.0(4)
N9 Ru1 N3 C6 -52.8(4)
N5 Ru1 N3 C6 -138.3(4)
C25 Ru1 N3 N4 -137.9(3)
N1 Ru1 N3 N4 -47.3(3)
N9 Ru1 N3 N4 126.8(3)
N5 Ru1 N3 N4 41.3(3)
C6 N3 N4 C4 0.1(4)
Ru1 N3 N4 C4 -179.7(3)
C6 N3 N4 B1 -175.3(3)
Ru1 N3 N4 B1 4.9(4)
C10 Ru1 N5 C9 -46.0(4)
N1 Ru1 N5 C9 -141.4(4)
N9 Ru1 N5 C9 40.8(4)
N3 Ru1 N5 C9 134.1(4)
C10 Ru1 N5 N6 132.6(3)
N1 Ru1 N5 N6 37.3(3)
N9 Ru1 N5 N6 -140.5(3)
N3 Ru1 N5 N6 -47.2(3)
C9 N5 N6 C7 0.6(4)
Ru1 N5 N6 C7 -178.4(3)
C9 N5 N6 B1 -174.3(4)
Ru1 N5 N6 B1 6.6(5)
C25 Ru1 N9 C24 -126.8(3)
C10 Ru1 N9 C24 142.9(3)
N5 Ru1 N9 C24 49.4(3)
N3 Ru1 N9 C24 -34.9(3)
C25 Ru1 N9 C20 59.1(3)
C10 Ru1 N9 C20 -31.2(3)
N1 Ru1 N9 C20 -144.8(10)
N3 Ru1 N9 C20 151.0(3)
N1 N2 C1 C2 -0.1(5)
B1 N2 C1 C2 -177.8(4)
N2 C1 C2 C3 0.3(5)
N2 N1 C3 C2 0.5(5)
Ru1 N1 C3 C2 179.2(3)
C1 C2 C3 N1 -0.5(5)
N3 N4 C4 C5 -0.4(5)
B1 N4 C4 C5 174.4(4)
N4 C4 C5 C6 0.5(5)
N4 N3 C6 C5 0.3(4)
Ru1 N3 C6 C5 179.9(3)
C4 C5 C6 N3 -0.5(5)
N5 N6 C7 C8 0.0(5)
B1 N6 C7 C8 174.2(4)
N6 C7 C8 C9 -0.6(5)
N6 N5 C9 C8 -1.0(5)
Ru1 N5 C9 C8 177.8(3)
C7 C8 C9 N5 1.0(5)
C11 N7 C10 N8 -0.7(4)
C19 N7 C10 N8 -177.1(3)
C11 N7 C10 Ru1 179.4(3)
C19 N7 C10 Ru1 2.9(5)
C12 N8 C10 N7 0.8(4)
C13 N8 C10 N7 174.1(4)
C12 N8 C10 Ru1 -179.3(3)
C13 N8 C10 Ru1 -6.0(6)
C25 Ru1 C10 N7 -62.7(3)
N1 Ru1 C10 N7 -153.5(3)
N9 Ru1 C10 N7 32.5(3)
N5 Ru1 C10 N7 118.1(3)
C25 Ru1 C10 N8 117.4(4)
N1 Ru1 C10 N8 26.6(4)
N9 Ru1 C10 N8 -147.4(4)
N5 Ru1 C10 N8 -61.8(4)
C10 N7 C11 C12 0.4(5)
C19 N7 C11 C12 176.9(4)
N7 C11 C12 N8 0.1(5)
C10 N8 C12 C11 -0.6(5)
C13 N8 C12 C11 -174.6(3)
C10 N8 C13 C14 -121.3(4)
C12 N8 C13 C14 51.5(5)
C10 N8 C13 C18 60.6(6)
C12 N8 C13 C18 -126.6(4)
C18 C13 C14 C15 -1.2(6)
N8 C13 C14 C15 -179.3(4)
C13 C14 C15 C16 -0.5(6)
C14 C15 C16 C17 1.4(7)
C15 C16 C17 C18 -0.6(7)
C16 C17 C18 C13 -1.0(7)
C14 C13 C18 C17 1.9(6)
N8 C13 C18 C17 -180.0(4)
C10 N7 C19 C20 -54.4(5)
C11 N7 C19 C20 129.5(4)
C24 N9 C20 C21 0.2(6)
Ru1 N9 C20 C21 174.4(3)
C24 N9 C20 C19 -179.9(4)
Ru1 N9 C20 C19 -5.7(5)
N7 C19 C20 N9 53.9(5)
N7 C19 C20 C21 -126.2(4)
N9 C20 C21 C22 -0.2(7)
C19 C20 C21 C22 180.0(4)
C20 C21 C22 C23 -0.1(7)
C21 C22 C23 C24 0.2(7)
C20 N9 C24 C23 -0.1(6)
Ru1 N9 C24 C23 -174.6(3)
C22 C23 C24 N9 -0.1(7)
C4 N4 B1 N2 -120.1(4)
N3 N4 B1 N2 54.2(5)
C4 N4 B1 N6 123.7(4)
N3 N4 B1 N6 -62.0(5)
C1 N2 B1 N4 120.1(5)
N1 N2 B1 N4 -57.4(5)
C1 N2 B1 N6 -124.0(5)
N1 N2 B1 N6 58.5(5)
C7 N6 B1 N4 -118.8(5)
N5 N6 B1 N4 55.0(5)
C7 N6 B1 N2 125.2(5)
N5 N6 B1 N2 -61.0(5)
C31 C26 C27 C28 1.9(6)
B2 C26 C27 C28 176.7(4)
C26 C27 C28 C29 -0.5(6)
C26 C27 C28 C32 177.2(4)
C27 C28 C29 C30 -1.1(6)
C32 C28 C29 C30 -178.8(4)
C28 C29 C30 C31 1.3(6)
C28 C29 C30 C33 -177.7(4)
C29 C30 C31 C26 0.1(6)
C33 C30 C31 C26 179.1(4)
C27 C26 C31 C30 -1.7(6)
B2 C26 C31 C30 -176.7(4)
C29 C28 C32 F3 -147.0(4)
C27 C28 C32 F3 35.2(5)
C29 C28 C32 F1 -25.6(6)
C27 C28 C32 F1 156.6(4)
C29 C28 C32 F2 94.3(5)
C27 C28 C32 F2 -83.5(5)
C31 C30 C33 F6 -6.9(6)
C29 C30 C33 F6 172.1(4)
C31 C30 C33 F4 113.7(4)
C29 C30 C33 F4 -67.4(5)
C31 C30 C33 F5 -128.3(4)
C29 C30 C33 F5 50.7(5)
C39 C34 C35 C36 1.4(6)
B2 C34 C35 C36 174.9(4)
C34 C35 C36 C37 -1.3(6)
C34 C35 C36 C40 -179.8(4)
C35 C36 C37 C38 0.1(6)
C40 C36 C37 C38 178.6(4)
C36 C37 C38 C39 1.0(6)
C36 C37 C38 C41 -178.2(4)
C37 C38 C39 C34 -0.9(6)
C41 C38 C39 C34 178.2(4)
C35 C34 C39 C38 -0.3(6)
B2 C34 C39 C38 -173.7(4)
C35 C36 C40 F9 75.6(5)
C37 C36 C40 F9 -102.9(5)
C35 C36 C40 F8 -162.3(4)
C37 C36 C40 F8 19.2(6)
C35 C36 C40 F7 -44.1(5)
C37 C36 C40 F7 137.3(4)
C37 C38 C41 F12 127.0(5)
C39 C38 C41 F12 -52.2(6)
C37 C38 C41 F10 -0.2(7)
C39 C38 C41 F10 -179.3(4)
C37 C38 C41 F11 -117.9(5)
C39 C38 C41 F11 63.0(5)
C47 C42 C43 C44 0.1(6)
B2 C42 C43 C44 -173.6(4)
C42 C43 C44 C45 0.4(6)
C42 C43 C44 C48 179.4(4)
C43 C44 C45 C46 -0.6(6)
C48 C44 C45 C46 -179.6(4)
C44 C45 C46 C47 0.4(6)
C44 C45 C46 C49 -178.9(4)
C45 C46 C47 C42 0.1(6)
C49 C46 C47 C42 179.4(4)
C43 C42 C47 C46 -0.3(6)
B2 C42 C47 C46 173.7(4)
C45 C44 C48 F13 -156.0(4)
C43 C44 C48 F13 25.0(6)
C45 C44 C48 F14 83.5(5)
C43 C44 C48 F14 -95.5(5)
C45 C44 C48 F15 -35.2(6)
C43 C44 C48 F15 145.8(4)
C45 C46 C49 F18 -17.7(6)
C47 C46 C49 F18 163.0(4)
C45 C46 C49 F17 104.8(5)
C47 C46 C49 F17 -74.5(5)
C45 C46 C49 F16 -139.2(4)
C47 C46 C49 F16 41.6(6)
C55 C50 C51 C52 1.8(6)
B2 C50 C51 C52 175.2(4)
C50 C51 C52 C53 -1.1(6)
C50 C51 C52 C56 179.7(4)
C51 C52 C53 C54 0.2(6)
C56 C52 C53 C54 179.4(4)
C52 C53 C54 C55 -0.1(6)
C52 C53 C54 C57 -178.9(4)
C53 C54 C55 C50 0.8(6)
C57 C54 C55 C50 179.7(4)
C51 C50 C55 C54 -1.6(6)
B2 C50 C55 C54 -175.2(4)
C53 C52 C56 F21 -105.5(5)
C51 C52 C56 F21 73.7(5)
C53 C52 C56 F19 134.6(4)
C51 C52 C56 F19 -46.2(6)
C53 C52 C56 F20 15.1(6)
C51 C52 C56 F20 -165.7(4)
C53 C54 C57 F24 -62.1(6)
C55 C54 C57 F24 119.0(5)
C53 C54 C57 F22 174.5(4)
C55 C54 C57 F22 -4.4(7)
C53 C54 C57 F23 53.9(6)
C55 C54 C57 F23 -125.0(4)
C39 C34 B2 C26 -25.1(5)
C35 C34 B2 C26 161.8(3)
C39 C34 B2 C50 -143.4(4)
C35 C34 B2 C50 43.5(5)
C39 C34 B2 C42 94.9(4)
C35 C34 B2 C42 -78.1(4)
C27 C26 B2 C34 137.1(4)
C31 C26 B2 C34 -48.4(5)
C27 C26 B2 C50 -99.7(4)
C31 C26 B2 C50 74.8(4)
C27 C26 B2 C42 22.4(5)
C31 C26 B2 C42 -163.1(3)
C51 C50 B2 C34 24.0(5)
C55 C50 B2 C34 -162.9(3)
C51 C50 B2 C26 -98.8(4)
C55 C50 B2 C26 74.4(4)
C51 C50 B2 C42 139.8(4)
C55 C50 B2 C42 -47.0(5)
C43 C42 B2 C34 99.3(4)
C47 C42 B2 C34 -74.2(4)
C43 C42 B2 C26 -140.1(4)
C47 C42 B2 C26 46.5(5)
C43 C42 B2 C50 -22.7(5)
C47 C42 B2 C50 163.9(3)
