#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:20:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179447 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/44/4334468.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_4334468
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
'C48 H46 B2 N20 Ru2, 2(C32 H12 B F24), 2(C4 H10 O)'
_chemical_formula_sum            'C120 H90 B4 F48 N20 O2 Ru2'
_chemical_formula_weight         3001.50
_chemical_name_systematic
;(μ-dinitrogen)-bis{κ²C,N-3-phenyl-1-(pyrid-2-ylmethyl)-2,3-dihydro-
imidazole-2-ylidene}-bis{κ³N,N',N''-tris(pirazolyl)borate}-
diruthenium(II) 
bis{tetrakis{3,5-bis(trifluoromethyl)phenyl}borate} 
bis(diethyl ether solvate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                110.91(3)
_cell_angle_beta                 91.51(3)
_cell_angle_gamma                100.67(3)
_cell_formula_units_Z            1
_cell_length_a                   13.514(3)
_cell_length_b                   14.435(3)
_cell_length_c                   17.643(4)
_cell_measurement_reflns_used    6977
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.582
_cell_measurement_theta_min      2.311
_cell_volume                     3143.4(14)
_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 0.964
_diffrn_measured_fraction_theta_max 0.964
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21242
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.24
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker SMART APEX'
_diffrn_standards_decay_%        0.0043
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       block
_exptl_crystal_F_000             1506
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.943
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         10719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0782P)²+5.6325P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1468
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                9179
_reflns_number_total             10719
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302553z_si_002_6.cif
_cod_data_source_block           pv1226p-1
_cod_original_cell_volume        3143.5(11)
_cod_database_code               4334468
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 0.12308(2) 0.39164(3) 0.440666(17) 0.03030(12) Uani 1 1 d . . .
N1 N 0.0261(3) 0.4740(3) 0.48877(19) 0.0316(7) Uani 1 1 d . . .
N2 N 0.1581(3) 0.4827(3) 0.3692(2) 0.0350(8) Uani 1 1 d . . .
N3 N 0.1626(3) 0.4344(3) 0.2873(2) 0.0375(8) Uani 1 1 d . . .
N4 N 0.0160(3) 0.3001(3) 0.34404(19) 0.0335(8) Uani 1 1 d . . .
N5 N 0.0447(3) 0.2715(3) 0.26637(19) 0.0377(8) Uani 1 1 d . . .
N6 N 0.2290(3) 0.3139(3) 0.38162(19) 0.0353(8) Uani 1 1 d . . .
N7 N 0.2293(3) 0.2904(3) 0.29936(19) 0.0385(9) Uani 1 1 d . . .
N8 N 0.0968(3) 0.3500(3) 0.5929(2) 0.0393(9) Uani 1 1 d . . .
N9 N 0.0478(3) 0.2056(3) 0.4945(2) 0.0393(9) Uani 1 1 d . . .
N10 N 0.2388(3) 0.4829(3) 0.53334(19) 0.0347(8) Uani 1 1 d . . .
C1 C 0.1722(4) 0.5030(4) 0.2511(3) 0.0489(12) Uani 1 1 d . . .
H1 H 0.1765 0.4884 0.1945 0.059 Uiso 1 1 calc R . .
C2 C 0.1748(4) 0.5979(4) 0.3093(3) 0.0525(13) Uani 1 1 d . . .
H2 H 0.1811 0.6606 0.3016 0.063 Uiso 1 1 calc R . .
C3 C 0.1659(4) 0.5802(4) 0.3819(3) 0.0449(11) Uani 1 1 d . . .
H3 H 0.1655 0.6315 0.4338 0.054 Uiso 1 1 calc R . .
C4 C -0.0340(4) 0.2081(4) 0.2138(3) 0.0489(12) Uani 1 1 d . . .
H4 H -0.0333 0.1774 0.1564 0.059 Uiso 1 1 calc R . .
C5 C -0.1149(4) 0.1953(4) 0.2562(3) 0.0494(12) Uani 1 1 d . . .
H5 H -0.1805 0.1545 0.2353 0.059 Uiso 1 1 calc R . .
C6 C -0.0800(3) 0.2552(4) 0.3374(3) 0.0407(10) Uani 1 1 d . . .
H6 H -0.1199 0.2627 0.3819 0.049 Uiso 1 1 calc R . .
C7 C 0.3053(3) 0.2424(4) 0.2729(3) 0.0451(11) Uani 1 1 d . . .
H7 H 0.3214 0.2180 0.2181 0.054 Uiso 1 1 calc R . .
C8 C 0.3559(3) 0.2345(4) 0.3381(3) 0.0498(12) Uani 1 1 d . . .
H8 H 0.4125 0.2040 0.3378 0.060 Uiso 1 1 calc R . .
C9 C 0.3061(3) 0.2811(4) 0.4044(3) 0.0427(11) Uani 1 1 d . . .
H9 H 0.3246 0.2885 0.4589 0.051 Uiso 1 1 calc R . .
C10 C 0.0866(3) 0.3051(3) 0.5095(2) 0.0321(9) Uani 1 1 d . . .
C11 C 0.0622(4) 0.2800(4) 0.6286(3) 0.0478(12) Uani 1 1 d . . .
H11 H 0.0603 0.2936 0.6853 0.057 Uiso 1 1 calc R . .
C12 C 0.0322(4) 0.1909(4) 0.5687(3) 0.0501(12) Uani 1 1 d . . .
H12 H 0.0051 0.1285 0.5745 0.060 Uiso 1 1 calc R . .
C13 C 0.0207(3) 0.1216(4) 0.4193(3) 0.0388(10) Uani 1 1 d . . .
C14 C -0.0764(4) 0.0622(4) 0.4046(3) 0.0476(12) Uani 1 1 d . . .
H14 H -0.1243 0.0804 0.4429 0.057 Uiso 1 1 calc R . .
C15 C -0.1035(4) -0.0236(4) 0.3344(3) 0.0512(12) Uani 1 1 d . . .
H15 H -0.1696 -0.0647 0.3247 0.061 Uiso 1 1 calc R . .
C16 C -0.0338(4) -0.0494(4) 0.2779(3) 0.0511(12) Uani 1 1 d . . .
H16 H -0.0525 -0.1079 0.2294 0.061 Uiso 1 1 calc R . .
C17 C 0.0611(4) 0.0091(4) 0.2921(3) 0.0508(12) Uani 1 1 d . . .
H17 H 0.1082 -0.0092 0.2532 0.061 Uiso 1 1 calc R . .
C18 C 0.0905(3) 0.0957(4) 0.3631(3) 0.0432(11) Uani 1 1 d . . .
H18 H 0.1569 0.1361 0.3725 0.052 Uiso 1 1 calc R . .
C19 C 0.1334(3) 0.4587(3) 0.6388(2) 0.0407(11) Uani 1 1 d . . .
H19A H 0.1426 0.4706 0.6976 0.049 Uiso 1 1 calc R . .
H19B H 0.0817 0.4957 0.6308 0.049 Uiso 1 1 calc R . .
C20 C 0.2305(3) 0.4999(3) 0.6136(2) 0.0366(10) Uani 1 1 d . . .
C21 C 0.3107(3) 0.5583(3) 0.6715(3) 0.0382(10) Uani 1 1 d . . .
H21 H 0.3038 0.5704 0.7275 0.046 Uiso 1 1 calc R . .
C22 C 0.4008(4) 0.5996(4) 0.6491(3) 0.0444(11) Uani 1 1 d . . .
H22 H 0.4556 0.6395 0.6891 0.053 Uiso 1 1 calc R . .
C23 C 0.4094(3) 0.5815(4) 0.5681(3) 0.0414(10) Uani 1 1 d . . .
H23 H 0.4702 0.6082 0.5504 0.050 Uiso 1 1 calc R . .
C24 C 0.3273(3) 0.5237(3) 0.5131(3) 0.0371(10) Uani 1 1 d . . .
H24 H 0.3334 0.5118 0.4570 0.045 Uiso 1 1 calc R . .
B1 B 0.1505(4) 0.3184(4) 0.2519(3) 0.0420(12) Uani 1 1 d . . .
H1A H 0.1596 0.2939 0.1924 0.050 Uiso 1 1 calc R . .
F1 F 0.7148(2) 1.0898(2) 0.34908(19) 0.0565(7) Uani 1 1 d . . .
F2 F 0.6611(2) 1.2078(3) 0.43911(18) 0.0769(10) Uani 1 1 d . . .
F3 F 0.6456(2) 1.1921(2) 0.31411(19) 0.0583(8) Uani 1 1 d . . .
F4 F 0.2767(3) 1.0958(3) 0.4799(2) 0.0858(12) Uani 1 1 d . . .
F5 F 0.3606(3) 1.0200(4) 0.5275(2) 0.1095(17) Uani 1 1 d . . .
F6 F 0.2354(4) 0.9418(4) 0.4386(3) 0.158(3) Uani 1 1 d . . .
F7A F 0.4249(9) 0.4258(12) 0.0168(9) 0.094(7) Uani 0.526(13) 1 d P A 1
F8A F 0.2765(8) 0.4146(6) 0.0499(5) 0.069(3) Uani 0.526(13) 1 d P A 1
F9A F 0.3763(11) 0.3611(6) 0.1097(4) 0.092(5) Uani 0.526(13) 1 d P A 1
F7B F 0.4714(7) 0.3869(5) 0.0767(6) 0.074(4) Uani 0.474(13) 1 d P A 2
F8B F 0.3950(18) 0.4368(16) 0.0049(12) 0.131(9) Uani 0.474(13) 1 d P A 2
F9B F 0.3134(9) 0.3761(9) 0.0760(9) 0.108(7) Uani 0.474(13) 1 d P A 2
F10 F 0.4268(3) 0.7013(2) 0.42363(16) 0.0642(9) Uani 1 1 d . . .
F11 F 0.4747(3) 0.5627(3) 0.37994(18) 0.0848(12) Uani 1 1 d . . .
F12 F 0.5781(3) 0.7021(4) 0.3954(2) 0.1100(17) Uani 1 1 d . . .
F13 F 0.1805(2) 1.0548(2) 0.11066(18) 0.0548(7) Uani 1 1 d . . .
F14 F 0.0294(2) 0.9737(3) 0.0729(2) 0.0708(9) Uani 1 1 d . . .
F15 F 0.1430(3) 0.9491(2) -0.01032(16) 0.0678(9) Uani 1 1 d . . .
F16 F 0.0445(2) 0.5564(3) 0.1025(3) 0.0844(12) Uani 1 1 d . . .
F17 F -0.0590(2) 0.6128(3) 0.0509(2) 0.0802(11) Uani 1 1 d . . .
F18 F -0.0300(4) 0.6660(3) 0.1770(2) 0.136(2) Uani 1 1 d . . .
F19 F 0.3966(2) 0.8985(2) -0.10449(15) 0.0553(8) Uani 1 1 d . . .
F20 F 0.4299(3) 0.7529(2) -0.16248(16) 0.0712(10) Uani 1 1 d . . .
F21 F 0.5400(2) 0.8847(3) -0.14774(17) 0.0593(8) Uani 1 1 d . . .
F22 F 0.7687(2) 0.7920(2) 0.1186(2) 0.0603(8) Uani 1 1 d . . .
F23 F 0.79666(19) 0.9481(2) 0.13105(17) 0.0531(7) Uani 1 1 d . . .
F24 F 0.80498(19) 0.8340(2) 0.01619(17) 0.0534(7) Uani 1 1 d . . .
C25 C 0.4220(3) 0.9192(3) 0.2534(2) 0.0286(8) Uani 1 1 d . . .
C26 C 0.5112(3) 0.9920(3) 0.2722(2) 0.0318(9) Uani 1 1 d . . .
H26 H 0.5555 0.9903 0.2309 0.038 Uiso 1 1 calc R . .
C27 C 0.5381(3) 1.0680(3) 0.3497(3) 0.0351(9) Uani 1 1 d . . .
C28 C 0.4757(3) 1.0747(3) 0.4110(3) 0.0382(10) Uani 1 1 d . . .
H28 H 0.4947 1.1253 0.4639 0.046 Uiso 1 1 calc R . .
C29 C 0.3847(3) 1.0060(4) 0.3934(3) 0.0395(10) Uani 1 1 d . . .
C30 C 0.3581(3) 0.9302(3) 0.3162(2) 0.0359(9) Uani 1 1 d . . .
H30 H 0.2945 0.8844 0.3057 0.043 Uiso 1 1 calc R . .
C31 C 0.6389(4) 1.1386(4) 0.3636(3) 0.0444(11) Uani 1 1 d . . .
C32 C 0.3157(4) 1.0134(4) 0.4590(3) 0.0509(12) Uani 1 1 d . . .
C33 C 0.4103(3) 0.7196(3) 0.1900(2) 0.0330(9) Uani 1 1 d . . .
C34 C 0.3943(3) 0.6226(3) 0.1288(2) 0.0370(10) Uani 1 1 d . . .
H34 H 0.3748 0.6150 0.0745 0.044 Uiso 1 1 calc R . .
C35 C 0.4057(4) 0.5375(4) 0.1444(3) 0.0455(11) Uani 1 1 d . A .
C36 C 0.4344(3) 0.5441(4) 0.2233(3) 0.0408(10) Uani 1 1 d . . .
H36 H 0.4412 0.4856 0.2341 0.049 Uiso 1 1 calc R . .
C37 C 0.4524(3) 0.6385(3) 0.2845(2) 0.0365(10) Uani 1 1 d . . .
C38 C 0.4399(3) 0.7240(3) 0.2682(2) 0.0346(9) Uani 1 1 d . . .
H38 H 0.4521 0.7878 0.3120 0.041 Uiso 1 1 calc R . .
C39 C 0.3840(6) 0.4345(4) 0.0782(3) 0.0642(17) Uani 1 1 d . . .
C40 C 0.4831(4) 0.6506(4) 0.3694(3) 0.0473(12) Uani 1 1 d . . .
C41 C 0.2752(3) 0.8071(3) 0.1382(2) 0.0287(8) Uani 1 1 d . . .
C42 C 0.2470(3) 0.8848(3) 0.1179(2) 0.0289(8) Uani 1 1 d . . .
H42 H 0.2976 0.9422 0.1222 0.035 Uiso 1 1 calc R . .
C43 C 0.1478(3) 0.8810(3) 0.0917(2) 0.0288(8) Uani 1 1 d . . .
C44 C 0.0718(3) 0.8000(3) 0.0869(2) 0.0322(9) Uani 1 1 d . . .
H44 H 0.0039 0.7968 0.0688 0.039 Uiso 1 1 calc R . .
C45 C 0.0963(3) 0.7241(3) 0.1089(2) 0.0308(9) Uani 1 1 d . . .
C46 C 0.1966(3) 0.7269(3) 0.1333(2) 0.0310(9) Uani 1 1 d . . .
H46 H 0.2115 0.6727 0.1470 0.037 Uiso 1 1 calc R . .
C47 C 0.1248(3) 0.9636(3) 0.0658(3) 0.0378(10) Uani 1 1 d . . .
C48 C 0.0134(4) 0.6403(4) 0.1098(3) 0.0418(11) Uani 1 1 d . . .
C49 C 0.4693(3) 0.8281(3) 0.0993(2) 0.0296(8) Uani 1 1 d . . .
C50 C 0.4395(3) 0.8339(3) 0.0248(2) 0.0293(8) Uani 1 1 d . . .
H50 H 0.3698 0.8288 0.0111 0.035 Uiso 1 1 calc R . .
C51 C 0.5078(3) 0.8466(3) -0.0297(2) 0.0295(8) Uani 1 1 d . . .
C52 C 0.6099(3) 0.8534(3) -0.0128(2) 0.0312(9) Uani 1 1 d . . .
H52 H 0.6570 0.8636 -0.0496 0.037 Uiso 1 1 calc R . .
C53 C 0.6414(3) 0.8449(3) 0.0593(2) 0.0324(9) Uani 1 1 d . . .
C54 C 0.5730(3) 0.8315(3) 0.1132(2) 0.0326(9) Uani 1 1 d . . .
H54 H 0.5969 0.8242 0.1615 0.039 Uiso 1 1 calc R . .
C55 C 0.4688(3) 0.8461(3) -0.1102(2) 0.0336(9) Uani 1 1 d . . .
C56 C 0.7522(3) 0.8546(4) 0.0811(3) 0.0420(11) Uani 1 1 d . . .
B2 B 0.3940(3) 0.8178(4) 0.1691(3) 0.0304(10) Uani 1 1 d . . .
O1 O 0.7744(3) 0.4947(3) 0.16668(19) 0.0543(9) Uani 1 1 d . . .
C57 C 0.7853(5) 0.4102(5) 0.0985(3) 0.075(2) Uani 1 1 d . . .
H57A H 0.8167 0.4332 0.0564 0.090 Uiso 1 1 calc R . .
H57B H 0.7180 0.3665 0.0746 0.090 Uiso 1 1 calc R . .
C58 C 0.8500(7) 0.3520(5) 0.1244(4) 0.091(2) Uani 1 1 d . . .
H58A H 0.9189 0.3929 0.1417 0.137 Uiso 1 1 calc R . .
H58B H 0.8515 0.2892 0.0786 0.137 Uiso 1 1 calc R . .
H58C H 0.8224 0.3357 0.1699 0.137 Uiso 1 1 calc R . .
C59 C 0.7098(4) 0.5534(6) 0.1478(4) 0.079(2) Uani 1 1 d . . .
H59A H 0.6406 0.5117 0.1288 0.095 Uiso 1 1 calc R . .
H59B H 0.7355 0.5754 0.1036 0.095 Uiso 1 1 calc R . .
C60 C 0.7073(5) 0.6449(6) 0.2230(5) 0.091(2) Uani 1 1 d . . .
H60A H 0.6882 0.6229 0.2681 0.137 Uiso 1 1 calc R . .
H60B H 0.6576 0.6813 0.2120 0.137 Uiso 1 1 calc R . .
H60C H 0.7744 0.6898 0.2378 0.137 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'
F F 0.0171 0.0103 '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'
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
N1 Ru1 C10 91.27(15) .
N1 Ru1 N6 173.59(14) .
C10 Ru1 N6 95.13(15) .
N1 Ru1 N4 90.36(14) .
C10 Ru1 N4 94.41(15) .
N6 Ru1 N4 88.83(13) .
N1 Ru1 N10 92.68(14) .
C10 Ru1 N10 87.57(15) .
N6 Ru1 N10 87.92(13) .
N4 Ru1 N10 176.33(12) .
N1 Ru1 N2 87.64(13) .
C10 Ru1 N2 178.82(14) .
N6 Ru1 N2 85.95(14) .
N4 Ru1 N2 85.15(14) .
N10 Ru1 N2 92.93(14) .
N1 N1 Ru1 173.0(4) 2_566
C3 N2 N3 106.4(3) .
C3 N2 Ru1 135.0(3) .
N3 N2 Ru1 117.9(3) .
C1 N3 N2 109.2(4) .
C1 N3 B1 131.4(4) .
N2 N3 B1 119.3(3) .
C6 N4 N5 106.3(3) .
C6 N4 Ru1 134.8(3) .
N5 N4 Ru1 118.8(3) .
C4 N5 N4 109.2(4) .
C4 N5 B1 131.2(4) .
N4 N5 B1 119.4(3) .
C9 N6 N7 106.3(3) .
C9 N6 Ru1 135.3(3) .
N7 N6 Ru1 118.4(2) .
C7 N7 N6 109.2(3) .
C7 N7 B1 130.0(4) .
N6 N7 B1 120.7(3) .
C10 N8 C11 111.2(4) .
C10 N8 C19 124.7(4) .
C11 N8 C19 123.9(3) .
C10 N9 C12 110.0(4) .
C10 N9 C13 130.4(4) .
C12 N9 C13 119.6(4) .
C24 N10 C20 117.6(4) .
C24 N10 Ru1 119.3(3) .
C20 N10 Ru1 123.0(3) .
N3 C1 C2 109.2(4) .
N3 C1 H1 125.4 .
C2 C1 H1 125.4 .
C1 C2 C3 103.8(4) .
C1 C2 H2 128.1 .
C3 C2 H2 128.1 .
N2 C3 C2 111.3(4) .
N2 C3 H3 124.3 .
C2 C3 H3 124.3 .
N5 C4 C5 108.9(4) .
N5 C4 H4 125.6 .
C5 C4 H4 125.6 .
C4 C5 C6 104.7(4) .
C4 C5 H5 127.7 .
C6 C5 H5 127.7 .
N4 C6 C5 110.9(4) .
N4 C6 H6 124.5 .
C5 C6 H6 124.5 .
N7 C7 C8 108.8(4) .
N7 C7 H7 125.6 .
C8 C7 H7 125.6 .
C7 C8 C9 104.7(4) .
C7 C8 H8 127.7 .
C9 C8 H8 127.7 .
N6 C9 C8 111.0(4) .
N6 C9 H9 124.5 .
C8 C9 H9 124.5 .
N9 C10 N8 104.2(4) .
N9 C10 Ru1 135.9(3) .
N8 C10 Ru1 119.8(3) .
C12 C11 N8 107.0(4) .
C12 C11 H11 126.5 .
N8 C11 H11 126.5 .
C11 C12 N9 107.5(4) .
C11 C12 H12 126.2 .
N9 C12 H12 126.2 .
C18 C13 C14 120.1(4) .
C18 C13 N9 121.3(4) .
C14 C13 N9 118.5(4) .
C15 C14 C13 120.1(4) .
C15 C14 H14 120.0 .
C13 C14 H14 120.0 .
C14 C15 C16 119.9(5) .
C14 C15 H15 120.0 .
C16 C15 H15 120.0 .
C17 C16 C15 120.0(5) .
C17 C16 H16 120.0 .
C15 C16 H16 120.0 .
C16 C17 C18 121.2(5) .
C16 C17 H17 119.4 .
C18 C17 H17 119.4 .
C13 C18 C17 118.8(4) .
C13 C18 H18 120.6 .
C17 C18 H18 120.6 .
N8 C19 C20 112.7(3) .
N8 C19 H19A 109.0 .
C20 C19 H19A 109.0 .
N8 C19 H19B 109.0 .
C20 C19 H19B 109.0 .
H19A C19 H19B 107.8 .
N10 C20 C21 120.3(4) .
N10 C20 C19 119.4(4) .
C21 C20 C19 120.3(4) .
C20 C21 C22 121.0(4) .
C20 C21 H21 119.5 .
C22 C21 H21 119.5 .
C23 C22 C21 118.7(4) .
C23 C22 H22 120.7 .
C21 C22 H22 120.7 .
C22 C23 C24 118.1(4) .
C22 C23 H23 121.0 .
C24 C23 H23 121.0 .
N10 C24 C23 124.4(4) .
N10 C24 H24 117.8 .
C23 C24 H24 117.8 .
N5 B1 N7 108.5(4) .
N5 B1 N3 107.9(4) .
N7 B1 N3 108.0(4) .
N5 B1 H1A 110.8 .
N7 B1 H1A 110.8 .
N3 B1 H1A 110.8 .
C26 C25 C30 115.4(4) .
C26 C25 B2 124.8(3) .
C30 C25 B2 119.4(4) .
C25 C26 C27 122.3(4) .
C25 C26 H26 118.9 .
C27 C26 H26 118.9 .
C28 C27 C26 121.0(4) .
C28 C27 C31 121.8(4) .
C26 C27 C31 117.2(4) .
C27 C28 C29 118.1(4) .
C27 C28 H28 120.9 .
C29 C28 H28 120.9 .
C28 C29 C30 120.8(4) .
C28 C29 C32 118.6(4) .
C30 C29 C32 120.6(4) .
C29 C30 C25 122.3(4) .
C29 C30 H30 118.9 .
C25 C30 H30 118.9 .
F1 C31 F2 106.2(4) .
F1 C31 F3 105.7(4) .
F2 C31 F3 105.3(4) .
F1 C31 C27 112.4(4) .
F2 C31 C27 114.3(4) .
F3 C31 C27 112.2(4) .
F6 C32 F5 109.4(5) .
F6 C32 F4 102.1(5) .
F5 C32 F4 103.4(4) .
F6 C32 C29 114.2(4) .
F5 C32 C29 113.4(4) .
F4 C32 C29 113.2(4) .
C38 C33 C34 114.7(4) .
C38 C33 B2 124.1(4) .
C34 C33 B2 121.2(3) .
C35 C34 C33 122.8(4) .
C35 C34 H34 118.6 .
C33 C34 H34 118.6 .
C34 C35 C36 121.1(4) .
C34 C35 C39 121.3(4) .
C36 C35 C39 117.5(4) .
C37 C36 C35 117.6(4) .
C37 C36 H36 121.2 .
C35 C36 H36 121.2 .
C36 C37 C38 120.7(4) .
C36 C37 C40 120.3(4) .
C38 C37 C40 119.0(4) .
C37 C38 C33 123.0(4) .
C37 C38 H38 118.5 .
C33 C38 H38 118.5 .
F9B C39 F7A 119.2(10) .
F9B C39 F8B 110.0(14) .
F7A C39 F8B 23.5(13) .
F9B C39 F9A 52.6(10) .
F7A C39 F9A 120.1(11) .
F7A C39 F8A 103.0(9) .
F9A C39 F8A 96.5(9) .
F9B C39 F7B 107.4(10) .
F8B C39 F7B 92.4(10) .
F9B C39 C35 120.6(8) .
F7A C39 C35 116.8(9) .
F8B C39 C35 113.3(11) .
F9A C39 C35 111.0(5) .
F8A C39 C35 105.5(5) .
F7B C39 C35 109.3(5) .
F10 C40 F11 104.2(4) .
F10 C40 F12 105.0(4) .
F11 C40 F12 107.4(4) .
F10 C40 C37 113.3(4) .
F11 C40 C37 113.2(4) .
F12 C40 C37 112.9(4) .
C46 C41 C42 115.7(4) .
C46 C41 B2 124.8(4) .
C42 C41 B2 119.5(4) .
C43 C42 C41 122.6(4) .
C43 C42 H42 118.7 .
C41 C42 H42 118.7 .
C44 C43 C42 120.3(4) .
C44 C43 C47 120.3(4) .
C42 C43 C47 119.4(4) .
C45 C44 C43 118.6(4) .
C45 C44 H44 120.7 .
C43 C44 H44 120.7 .
C44 C45 C46 120.9(4) .
C44 C45 C48 118.9(4) .
C46 C45 C48 120.1(4) .
C41 C46 C45 121.8(4) .
C41 C46 H46 119.1 .
C45 C46 H46 119.1 .
F15 C47 F14 107.9(4) .
F15 C47 F13 105.5(4) .
F14 C47 F13 105.1(4) .
F15 C47 C43 112.3(4) .
F14 C47 C43 112.6(4) .
F13 C47 C43 112.8(3) .
F18 C48 F17 105.8(5) .
F18 C48 F16 106.7(5) .
F17 C48 F16 105.0(4) .
F18 C48 C45 111.6(4) .
F17 C48 C45 113.7(4) .
F16 C48 C45 113.5(4) .
C50 C49 C54 115.1(4) .
C50 C49 B2 125.7(3) .
C54 C49 B2 119.2(3) .
C51 C50 C49 122.6(4) .
C51 C50 H50 118.7 .
C49 C50 H50 118.7 .
C52 C51 C50 120.9(4) .
C52 C51 C55 119.9(4) .
C50 C51 C55 119.0(3) .
C51 C52 C53 117.9(4) .
C51 C52 H52 121.0 .
C53 C52 H52 121.0 .
C54 C53 C52 121.0(4) .
C54 C53 C56 119.3(4) .
C52 C53 C56 119.7(4) .
C53 C54 C49 122.4(4) .
C53 C54 H54 118.8 .
C49 C54 H54 118.8 .
F19 C55 F20 106.2(4) .
F19 C55 F21 105.7(3) .
F20 C55 F21 105.5(3) .
F19 C55 C51 113.4(3) .
F20 C55 C51 112.1(4) .
F21 C55 C51 113.4(3) .
F23 C56 F24 105.6(4) .
F23 C56 F22 106.5(4) .
F24 C56 F22 106.4(4) .
F23 C56 C53 112.4(4) .
F24 C56 C53 113.0(4) .
F22 C56 C53 112.4(4) .
C33 B2 C41 111.5(3) .
C33 B2 C25 108.5(3) .
C41 B2 C25 106.4(3) .
C33 B2 C49 107.8(3) .
C41 B2 C49 111.4(3) .
C25 B2 C49 111.2(3) .
C57 O1 C59 113.0(5) .
O1 C57 C58 109.2(5) .
O1 C57 H57A 109.8 .
C58 C57 H57A 109.8 .
O1 C57 H57B 109.8 .
C58 C57 H57B 109.8 .
H57A C57 H57B 108.3 .
C57 C58 H58A 109.5 .
C57 C58 H58B 109.5 .
H58A C58 H58B 109.5 .
C57 C58 H58C 109.5 .
H58A C58 H58C 109.5 .
H58B C58 H58C 109.5 .
O1 C59 C60 109.2(5) .
O1 C59 H59A 109.8 .
C60 C59 H59A 109.8 .
O1 C59 H59B 109.8 .
C60 C59 H59B 109.8 .
H59A C59 H59B 108.3 .
C59 C60 H60A 109.5 .
C59 C60 H60B 109.5 .
H60A C60 H60B 109.5 .
C59 C60 H60C 109.5 .
H60A C60 H60C 109.5 .
H60B C60 H60C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N1 1.941(3) .
Ru1 C10 2.041(4) .
Ru1 N6 2.058(3) .
Ru1 N4 2.074(4) .
Ru1 N10 2.102(4) .
Ru1 N2 2.126(4) .
N1 N1 1.103(6) 2_566
N2 C3 1.328(6) .
N2 N3 1.371(5) .
N3 C1 1.346(6) .
N3 B1 1.539(7) .
N4 C6 1.319(6) .
N4 N5 1.372(4) .
N5 C4 1.345(6) .
N5 B1 1.534(7) .
N6 C9 1.330(5) .
N6 N7 1.368(5) .
N7 C7 1.345(5) .
N7 B1 1.534(6) .
N8 C10 1.370(5) .
N8 C11 1.389(6) .
N8 C19 1.465(6) .
N9 C10 1.360(6) .
N9 C12 1.414(6) .
N9 C13 1.423(6) .
N10 C24 1.349(6) .
N10 C20 1.359(5) .
C1 C2 1.382(7) .
C1 H1 0.9500 .
C2 C3 1.398(6) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C4 C5 1.363(7) .
C4 H4 0.9500 .
C5 C6 1.397(6) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.372(7) .
C7 H7 0.9500 .
C8 C9 1.386(6) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C11 C12 1.322(7) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C18 1.388(6) .
C13 C14 1.390(7) .
C14 C15 1.384(7) .
C14 H14 0.9500 .
C15 C16 1.390(7) .
C15 H15 0.9500 .
C16 C17 1.360(7) .
C16 H16 0.9500 .
C17 C18 1.401(7) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 C20 1.484(6) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C21 1.385(6) .
C21 C22 1.385(7) .
C21 H21 0.9500 .
C22 C23 1.370(6) .
C22 H22 0.9500 .
C23 C24 1.375(6) .
C23 H23 0.9500 .
C24 H24 0.9500 .
B1 H1A 1.0000 .
F1 C31 1.329(5) .
F2 C31 1.334(5) .
F3 C31 1.352(6) .
F4 C32 1.325(6) .
F5 C32 1.303(6) .
F6 C32 1.293(6) .
F7A C39 1.206(13) .
F8A C39 1.465(12) .
F9A C39 1.351(10) .
F7B C39 1.469(10) .
F8B C39 1.32(2) .
F9B C39 1.140(10) .
F10 C40 1.332(5) .
F11 C40 1.332(6) .
F12 C40 1.334(6) .
F13 C47 1.336(5) .
F14 C47 1.328(5) .
F15 C47 1.320(5) .
F16 C48 1.319(6) .
F17 C48 1.304(5) .
F18 C48 1.300(5) .
F19 C55 1.326(5) .
F20 C55 1.328(5) .
F21 C55 1.333(5) .
F22 C56 1.340(5) .
F23 C56 1.335(5) .
F24 C56 1.337(5) .
C25 C26 1.389(6) .
C25 C30 1.405(6) .
C25 B2 1.646(6) .
C26 C27 1.401(6) .
C26 H26 0.9500 .
C27 C28 1.376(6) .
C27 C31 1.498(6) .
C28 C29 1.379(6) .
C28 H28 0.9500 .
C29 C30 1.395(6) .
C29 C32 1.493(6) .
C30 H30 0.9500 .
C33 C38 1.403(6) .
C33 C34 1.403(6) .
C33 B2 1.636(6) .
C34 C35 1.384(6) .
C34 H34 0.9500 .
C35 C36 1.400(6) .
C35 C39 1.498(7) .
C36 C37 1.377(6) .
C36 H36 0.9500 .
C37 C38 1.401(6) .
C37 C40 1.483(6) .
C38 H38 0.9500 .
C41 C46 1.394(6) .
C41 C42 1.404(6) .
C41 B2 1.643(6) .
C42 C43 1.391(5) .
C42 H42 0.9500 .
C43 C44 1.382(6) .
C43 C47 1.499(6) .
C44 C45 1.375(6) .
C44 H44 0.9500 .
C45 C46 1.401(6) .
C45 C48 1.494(6) .
C46 H46 0.9500 .
C49 C50 1.399(5) .
C49 C54 1.405(6) .
C49 B2 1.648(6) .
C50 C51 1.386(6) .
C50 H50 0.9500 .
C51 C52 1.381(6) .
C51 C55 1.498(6) .
C52 C53 1.386(6) .
C52 H52 0.9500 .
C53 C54 1.382(6) .
C53 C56 1.505(6) .
C54 H54 0.9500 .
O1 C57 1.409(7) .
O1 C59 1.432(7) .
C57 C58 1.484(10) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C60 1.508(10) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 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
N1 Ru1 N2 C3 37.0(4)
N6 Ru1 N2 C3 -143.3(4)
N4 Ru1 N2 C3 127.5(4)
N10 Ru1 N2 C3 -55.6(4)
N1 Ru1 N2 N3 -132.8(3)
N6 Ru1 N2 N3 46.9(3)
N4 Ru1 N2 N3 -42.2(3)
N10 Ru1 N2 N3 134.6(3)
C3 N2 N3 C1 -0.5(5)
Ru1 N2 N3 C1 171.9(3)
C3 N2 N3 B1 -177.1(4)
Ru1 N2 N3 B1 -4.6(5)
N1 Ru1 N4 C6 -46.9(4)
C10 Ru1 N4 C6 44.4(4)
N6 Ru1 N4 C6 139.4(4)
N2 Ru1 N4 C6 -134.5(4)
N1 Ru1 N4 N5 136.4(3)
C10 Ru1 N4 N5 -132.3(3)
N6 Ru1 N4 N5 -37.2(3)
N2 Ru1 N4 N5 48.8(3)
C6 N4 N5 C4 -1.0(5)
Ru1 N4 N5 C4 176.5(3)
C6 N4 N5 B1 174.7(4)
Ru1 N4 N5 B1 -7.8(5)
C10 Ru1 N6 C9 -47.1(5)
N4 Ru1 N6 C9 -141.4(5)
N10 Ru1 N6 C9 40.2(5)
N2 Ru1 N6 C9 133.3(5)
C10 Ru1 N6 N7 136.4(3)
N4 Ru1 N6 N7 42.1(3)
N10 Ru1 N6 N7 -136.2(3)
N2 Ru1 N6 N7 -43.1(3)
C9 N6 N7 C7 0.9(5)
Ru1 N6 N7 C7 178.3(3)
C9 N6 N7 B1 -179.3(4)
Ru1 N6 N7 B1 -1.9(5)
N1 Ru1 N10 C24 -124.7(3)
C10 Ru1 N10 C24 144.2(3)
N6 Ru1 N10 C24 48.9(3)
N2 Ru1 N10 C24 -36.9(3)
N1 Ru1 N10 C20 58.1(3)
C10 Ru1 N10 C20 -33.0(3)
N6 Ru1 N10 C20 -128.3(3)
N2 Ru1 N10 C20 145.9(3)
N2 N3 C1 C2 0.4(5)
B1 N3 C1 C2 176.4(4)
N3 C1 C2 C3 -0.1(6)
N3 N2 C3 C2 0.5(5)
Ru1 N2 C3 C2 -170.1(3)
C1 C2 C3 N2 -0.2(6)
N4 N5 C4 C5 0.4(6)
B1 N5 C4 C5 -174.6(5)
N5 C4 C5 C6 0.3(6)
N5 N4 C6 C5 1.2(5)
Ru1 N4 C6 C5 -175.7(3)
C4 C5 C6 N4 -1.0(6)
N6 N7 C7 C8 -0.3(6)
B1 N7 C7 C8 180.0(5)
N7 C7 C8 C9 -0.4(6)
N7 N6 C9 C8 -1.2(5)
Ru1 N6 C9 C8 -178.0(4)
C7 C8 C9 N6 1.0(6)
C12 N9 C10 N8 1.5(5)
C13 N9 C10 N8 179.7(4)
C12 N9 C10 Ru1 -175.7(3)
C13 N9 C10 Ru1 2.4(7)
C11 N8 C10 N9 -1.7(5)
C19 N8 C10 N9 -178.2(4)
C11 N8 C10 Ru1 176.1(3)
C19 N8 C10 Ru1 -0.4(5)
N1 Ru1 C10 N9 118.9(4)
N6 Ru1 C10 N9 -60.8(4)
N4 Ru1 C10 N9 28.5(4)
N10 Ru1 C10 N9 -148.5(4)
N1 Ru1 C10 N8 -58.0(3)
N6 Ru1 C10 N8 122.3(3)
N4 Ru1 C10 N8 -148.5(3)
N10 Ru1 C10 N8 34.6(3)
C10 N8 C11 C12 1.3(5)
C19 N8 C11 C12 177.8(4)
N8 C11 C12 N9 -0.3(6)
C10 N9 C12 C11 -0.8(5)
C13 N9 C12 C11 -179.2(4)
C10 N9 C13 C18 57.2(6)
C12 N9 C13 C18 -124.8(5)
C10 N9 C13 C14 -126.1(5)
C12 N9 C13 C14 52.0(6)
C18 C13 C14 C15 0.7(7)
N9 C13 C14 C15 -176.1(4)
C13 C14 C15 C16 -0.9(8)
C14 C15 C16 C17 0.5(8)
C15 C16 C17 C18 0.0(8)
C14 C13 C18 C17 -0.2(7)
N9 C13 C18 C17 176.5(4)
C16 C17 C18 C13 -0.2(7)
C10 N8 C19 C20 -51.1(5)
C11 N8 C19 C20 132.9(4)
C24 N10 C20 C21 0.8(6)
Ru1 N10 C20 C21 178.1(3)
C24 N10 C20 C19 178.3(4)
Ru1 N10 C20 C19 -4.5(5)
N8 C19 C20 N10 52.1(5)
N8 C19 C20 C21 -130.4(4)
N10 C20 C21 C22 -0.8(6)
C19 C20 C21 C22 -178.2(4)
C20 C21 C22 C23 0.1(7)
C21 C22 C23 C24 0.5(7)
C20 N10 C24 C23 -0.2(6)
Ru1 N10 C24 C23 -177.6(3)
C22 C23 C24 N10 -0.4(7)
C4 N5 B1 N7 -123.8(5)
N4 N5 B1 N7 61.6(5)
C4 N5 B1 N3 119.4(5)
N4 N5 B1 N3 -55.2(5)
C7 N7 B1 N5 123.5(5)
N6 N7 B1 N5 -56.2(5)
C7 N7 B1 N3 -119.8(5)
N6 N7 B1 N3 60.5(5)
C1 N3 B1 N5 -113.6(5)
N2 N3 B1 N5 62.1(5)
C1 N3 B1 N7 129.3(5)
N2 N3 B1 N7 -55.0(5)
C30 C25 C26 C27 3.3(6)
B2 C25 C26 C27 -169.8(4)
C25 C26 C27 C28 -1.1(6)
C25 C26 C27 C31 176.7(4)
C26 C27 C28 C29 -1.5(6)
C31 C27 C28 C29 -179.2(4)
C27 C28 C29 C30 1.6(6)
C27 C28 C29 C32 -179.2(4)
C28 C29 C30 C25 0.7(7)
C32 C29 C30 C25 -178.5(4)
C26 C25 C30 C29 -3.1(6)
B2 C25 C30 C29 170.3(4)
C28 C27 C31 F1 120.4(4)
C26 C27 C31 F1 -57.4(5)
C28 C27 C31 F2 -0.8(6)
C26 C27 C31 F2 -178.6(4)
C28 C27 C31 F3 -120.6(4)
C26 C27 C31 F3 61.6(5)
C28 C29 C32 F6 -175.6(5)
C30 C29 C32 F6 3.6(8)
C28 C29 C32 F5 -49.3(7)
C30 C29 C32 F5 129.9(5)
C28 C29 C32 F4 68.1(6)
C30 C29 C32 F4 -112.7(5)
C38 C33 C34 C35 0.7(6)
B2 C33 C34 C35 -178.9(4)
C33 C34 C35 C36 0.0(7)
C33 C34 C35 C39 177.5(5)
C34 C35 C36 C37 -1.0(7)
C39 C35 C36 C37 -178.7(5)
C35 C36 C37 C38 1.4(7)
C35 C36 C37 C40 -179.9(4)
C36 C37 C38 C33 -0.8(7)
C40 C37 C38 C33 -179.5(4)
C34 C33 C38 C37 -0.3(6)
B2 C33 C38 C37 179.3(4)
C34 C35 C39 F9B -107.1(14)
C36 C35 C39 F9B 70.6(14)
C34 C35 C39 F7A 52.0(13)
C36 C35 C39 F7A -130.3(11)
C34 C35 C39 F8B 26.3(14)
C36 C35 C39 F8B -156.0(12)
C34 C35 C39 F9A -165.1(8)
C36 C35 C39 F9A 12.5(11)
C34 C35 C39 F8A -61.7(8)
C36 C35 C39 F8A 115.9(6)
C34 C35 C39 F7B 127.8(7)
C36 C35 C39 F7B -54.5(9)
C36 C37 C40 F10 -128.6(5)
C38 C37 C40 F10 50.1(6)
C36 C37 C40 F11 -10.1(6)
C38 C37 C40 F11 168.5(4)
C36 C37 C40 F12 112.2(5)
C38 C37 C40 F12 -69.1(6)
C46 C41 C42 C43 -2.3(5)
B2 C41 C42 C43 -179.6(3)
C41 C42 C43 C44 1.8(6)
C41 C42 C43 C47 -175.9(3)
C42 C43 C44 C45 0.4(5)
C47 C43 C44 C45 178.0(3)
C43 C44 C45 C46 -2.0(5)
C43 C44 C45 C48 175.5(3)
C42 C41 C46 C45 0.7(5)
B2 C41 C46 C45 177.9(3)
C44 C45 C46 C41 1.4(6)
C48 C45 C46 C41 -176.0(3)
C44 C43 C47 F15 -95.3(5)
C42 C43 C47 F15 82.4(5)
C44 C43 C47 F14 26.8(5)
C42 C43 C47 F14 -155.5(4)
C44 C43 C47 F13 145.6(4)
C42 C43 C47 F13 -36.7(5)
C44 C45 C48 F18 -82.4(6)
C46 C45 C48 F18 95.1(6)
C44 C45 C48 F17 37.1(5)
C46 C45 C48 F17 -145.3(4)
C44 C45 C48 F16 157.0(4)
C46 C45 C48 F16 -25.5(5)
C54 C49 C50 C51 -2.8(6)
B2 C49 C50 C51 177.3(4)
C49 C50 C51 C52 0.6(6)
C49 C50 C51 C55 176.6(4)
C50 C51 C52 C53 1.4(6)
C55 C51 C52 C53 -174.6(4)
C51 C52 C53 C54 -0.9(6)
C51 C52 C53 C56 -178.4(4)
C52 C53 C54 C49 -1.6(6)
C56 C53 C54 C49 176.0(4)
C50 C49 C54 C53 3.3(6)
B2 C49 C54 C53 -176.8(4)
C52 C51 C55 F19 -141.1(4)
C50 C51 C55 F19 42.8(5)
C52 C51 C55 F20 98.7(5)
C50 C51 C55 F20 -77.4(5)
C52 C51 C55 F21 -20.6(5)
C50 C51 C55 F21 163.3(4)
C54 C53 C56 F23 -81.2(5)
C52 C53 C56 F23 96.4(5)
C54 C53 C56 F24 159.3(4)
C52 C53 C56 F24 -23.0(6)
C54 C53 C56 F22 38.9(6)
C52 C53 C56 F22 -143.4(4)
C38 C33 B2 C41 -114.9(4)
C34 C33 B2 C41 64.6(5)
C38 C33 B2 C25 2.0(5)
C34 C33 B2 C25 -178.5(4)
C38 C33 B2 C49 122.5(4)
C34 C33 B2 C49 -57.9(5)
C46 C41 B2 C33 2.6(5)
C42 C41 B2 C33 179.7(3)
C46 C41 B2 C25 -115.6(4)
C42 C41 B2 C25 61.5(4)
C46 C41 B2 C49 123.1(4)
C42 C41 B2 C49 -59.8(5)
C26 C25 B2 C33 103.2(4)
C30 C25 B2 C33 -69.7(4)
C26 C25 B2 C41 -136.7(4)
C30 C25 B2 C41 50.5(5)
C26 C25 B2 C49 -15.3(5)
C30 C25 B2 C49 171.9(3)
C50 C49 B2 C33 126.5(4)
C54 C49 B2 C33 -53.3(5)
C50 C49 B2 C41 3.9(6)
C54 C49 B2 C41 -176.0(3)
C50 C49 B2 C25 -114.6(4)
C54 C49 B2 C25 65.5(5)
C59 O1 C57 C58 -177.9(5)
C57 O1 C59 C60 -177.0(5)
