#------------------------------------------------------------------------------
#$Date: 2016-03-04 11:55:47 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177430 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/63/4086399.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_4086399
loop_
_publ_author_name
'Jiménez-Tenorio, Manuel'
'Puerta, M. Carmen'
'Valerga, Pedro'
_publ_section_title
;
 Activation of Propargyl Alcohols by TpRu Complexes Bearing a Bidentate
 NHC Ligand
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              388
_journal_paper_doi               10.1021/acs.organomet.5b00964
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C32 H12 B F24, 0.5(C36 H44 B2 N22 Ru2)'
_chemical_formula_sum            'C50 H34 B2 F24 N11 Ru'
_chemical_formula_weight         1367.57
_chemical_name_systematic
;
μ-dinitrogen-bis-{(1,1'-dimethyl-3,3'-methylenedi-imidazoline-2,2'-
diylidene)-(κ³ N,N',N"-tris(pyrazolyl)borate}-
ruthenium(II)} 
bis{tetrakis{3,5-bis(trifluoromethyl)phenyl}borate}
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.27(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.130(3)
_cell_length_b                   29.612(6)
_cell_length_c                   14.798(3)
_cell_measurement_reflns_used    8848
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.969
_cell_measurement_theta_min      2.242
_cell_volume                     5744(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 0.957
_diffrn_measured_fraction_theta_max 0.957
_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  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9712
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.38
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker SMART APEX'
_diffrn_standards_decay_%        0.0062
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2724
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.357
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         9712
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0672
_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)+(0.0798P)²+19.8160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1677
_refine_ls_wR_factor_ref         0.1753
_reflns_number_gt                9042
_reflns_number_total             9712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00964_si_001.cif
_cod_data_source_block           pv1409_084
_cod_depositor_comments
'Adding full bibliography for 4086399--4086400.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4086399
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.03530(3) 0.917792(12) 0.49818(2) 0.02332(14) Uani 1 1 d . . .
N1 N -0.0058(3) 0.91930(14) 0.3617(3) 0.0326(10) Uani 1 1 d . . .
N2 N 0.0581(3) 0.89979(15) 0.2964(3) 0.0350(10) Uani 1 1 d . . .
N3 N 0.0736(3) 0.85097(13) 0.4763(3) 0.0324(9) Uani 1 1 d . . .
N4 N 0.1245(3) 0.83965(14) 0.3961(3) 0.0376(10) Uani 1 1 d . . .
N5 N 0.1829(3) 0.93409(13) 0.4424(3) 0.0252(8) Uani 1 1 d . . .
N6 N 0.2220(3) 0.91174(14) 0.3682(3) 0.0305(9) Uani 1 1 d . . .
N7 N 0.0197(3) 0.93400(15) 0.6990(3) 0.0320(9) Uani 1 1 d . . .
N8 N 0.1608(3) 0.90076(14) 0.6670(3) 0.0334(10) Uani 1 1 d . . .
N9 N -0.1417(3) 0.92234(15) 0.6358(3) 0.0348(10) Uani 1 1 d . . .
N10 N -0.1840(3) 0.87769(16) 0.5311(3) 0.0404(11) Uani 1 1 d . . .
N11 N 0.0065(3) 0.98143(12) 0.5036(2) 0.0230(8) Uani 1 1 d . . .
C1 C 0.0243(5) 0.9098(2) 0.2143(4) 0.0485(15) Uani 1 1 d . . .
H1 H 0.0525 0.9013 0.1590 0.058 Uiso 1 1 calc R . .
C2 C -0.0616(5) 0.9356(2) 0.2256(4) 0.0546(17) Uani 1 1 d . . .
H2 H -0.1036 0.9481 0.1775 0.065 Uiso 1 1 calc R . .
C3 C -0.0786(4) 0.94070(19) 0.3182(4) 0.0399(13) Uani 1 1 d . . .
H3 H -0.1328 0.9567 0.3435 0.048 Uiso 1 1 calc R . .
C4 C 0.1426(5) 0.79484(19) 0.3963(5) 0.0505(16) Uani 1 1 d . . .
H4 H 0.1764 0.7784 0.3516 0.061 Uiso 1 1 calc R . .
C5 C 0.1019(5) 0.7766(2) 0.4753(5) 0.0545(17) Uani 1 1 d . . .
H5 H 0.1021 0.7457 0.4926 0.065 Uiso 1 1 calc R . .
C6 C 0.0606(5) 0.81316(17) 0.5238(4) 0.0438(14) Uani 1 1 d . . .
H6 H 0.0294 0.8111 0.5800 0.053 Uiso 1 1 calc R . .
C7 C 0.3147(4) 0.9289(2) 0.3431(4) 0.0405(13) Uani 1 1 d . . .
H7 H 0.3545 0.9188 0.2955 0.049 Uiso 1 1 calc R . .
C8 C 0.3356(4) 0.9631(2) 0.4012(4) 0.0428(13) Uani 1 1 d . . .
H8 H 0.3940 0.9821 0.4025 0.051 Uiso 1 1 calc R . .
C9 C 0.2516(4) 0.96556(17) 0.4620(4) 0.0331(11) Uani 1 1 d . . .
H9 H 0.2473 0.9870 0.5094 0.040 Uiso 1 1 calc R . .
C10 C 0.0775(4) 0.91680(15) 0.6276(3) 0.0297(11) Uani 1 1 d . . .
C11 C 0.0658(5) 0.9284(2) 0.7800(4) 0.0413(14) Uani 1 1 d . . .
H11 H 0.0433 0.9368 0.8375 0.050 Uiso 1 1 calc R . .
C12 C 0.1528(5) 0.90771(19) 0.7600(4) 0.0427(14) Uani 1 1 d . . .
H12 H 0.2037 0.8987 0.8045 0.051 Uiso 1 1 calc R . .
C13 C 0.2461(4) 0.87705(18) 0.6210(4) 0.0420(13) Uani 1 1 d . . .
H13A H 0.2306 0.8767 0.5554 0.063 Uiso 1 1 calc R . .
H13B H 0.2524 0.8460 0.6434 0.063 Uiso 1 1 calc R . .
H13C H 0.3104 0.8932 0.6344 0.063 Uiso 1 1 calc R . .
C14 C -0.0818(4) 0.95290(18) 0.6885(3) 0.0349(12) Uani 1 1 d . . .
H14A H -0.1105 0.9570 0.7484 0.042 Uiso 1 1 calc R . .
H14B H -0.0800 0.9826 0.6581 0.042 Uiso 1 1 calc R . .
C15 C -0.1062(4) 0.90399(17) 0.5549(4) 0.0329(11) Uani 1 1 d . . .
C16 C -0.2390(4) 0.9080(2) 0.6609(4) 0.0457(14) Uani 1 1 d . . .
H16 H -0.2754 0.9165 0.7119 0.055 Uiso 1 1 calc R . .
C17 C -0.2655(4) 0.8800(2) 0.5955(4) 0.0492(15) Uani 1 1 d . . .
H17 H -0.3277 0.8636 0.5903 0.059 Uiso 1 1 calc R . .
C18 C -0.1831(5) 0.8484(2) 0.4517(4) 0.0531(16) Uani 1 1 d . . .
H18A H -0.1215 0.8544 0.4192 0.080 Uiso 1 1 calc R . .
H18B H -0.2436 0.8545 0.4117 0.080 Uiso 1 1 calc R . .
H18C H -0.1835 0.8168 0.4709 0.080 Uiso 1 1 calc R . .
B1 B 0.1555(5) 0.8759(2) 0.3245(4) 0.0355(13) Uani 1 1 d . . .
H1A H 0.1876 0.8617 0.2718 0.043 Uiso 1 1 calc R . .
F1 F 0.8173(3) 0.73212(10) 0.1964(2) 0.0521(9) Uani 1 1 d . . .
F2 F 0.8768(4) 0.78255(13) 0.2809(3) 0.0816(15) Uani 1 1 d . . .
F3 F 0.9623(3) 0.76182(13) 0.1596(3) 0.0721(13) Uani 1 1 d . . .
F4 F 0.9800(3) 0.89967(16) -0.0149(3) 0.0706(12) Uani 1 1 d . . .
F5 F 0.8529(3) 0.90106(11) -0.10217(19) 0.0434(8) Uani 1 1 d . . .
F6 F 0.8606(3) 0.94693(12) 0.0079(2) 0.0570(10) Uani 1 1 d . . .
F7 F 0.4568(3) 0.84215(13) -0.2820(2) 0.0533(9) Uani 1 1 d . . .
F8 F 0.5840(3) 0.80828(14) -0.2328(2) 0.0614(10) Uani 1 1 d . . .
F9 F 0.5725(3) 0.87977(13) -0.2208(2) 0.0593(10) Uani 1 1 d . . .
F10A F 0.1533(3) 0.8341(3) 0.0452(5) 0.088(2) Uani 0.849(8) 1 d P A 1
F11A F 0.1547(4) 0.8140(3) -0.0913(3) 0.097(3) Uani 0.849(8) 1 d P A 1
F12A F 0.1930(4) 0.7684(2) 0.0121(8) 0.114(3) Uani 0.849(8) 1 d P A 1
F10B F 0.179(2) 0.793(2) 0.053(3) 0.088(2) Uani 0.151(8) 1 d P A 2
F11B F 0.153(2) 0.8462(17) -0.013(3) 0.097(3) Uani 0.151(8) 1 d P A 2
F12B F 0.178(3) 0.7791(13) -0.071(5) 0.114(3) Uani 0.151(8) 1 d P A 2
F13 F 0.4773(5) 0.87002(14) 0.4825(2) 0.0963(18) Uani 1 1 d . . .
F14 F 0.5564(3) 0.81024(15) 0.5129(3) 0.0690(11) Uani 1 1 d . . .
F15 F 0.3943(3) 0.81216(18) 0.5300(2) 0.0795(13) Uani 1 1 d . . .
F16 F 0.3142(4) 0.69135(14) 0.3239(3) 0.0788(13) Uani 1 1 d . . .
F17 F 0.4554(4) 0.67437(14) 0.2501(4) 0.0929(16) Uani 1 1 d . . .
F18 F 0.3364(5) 0.70301(16) 0.1829(3) 0.1014(18) Uani 1 1 d . . .
F19A F 0.3362(4) 0.9985(2) 0.0084(3) 0.0744(17) Uani 0.887(6) 1 d P B 1
F20A F 0.3384(5) 1.04743(16) 0.1124(4) 0.088(2) Uani 0.887(6) 1 d P B 1
F21A F 0.2474(3) 0.9892(2) 0.1301(5) 0.094(2) Uani 0.887(6) 1 d P B 1
F19B F 0.274(4) 0.9764(15) 0.056(3) 0.0744(17) Uani 0.113(6) 1 d P B 2
F20B F 0.281(4) 1.0236(15) 0.151(3) 0.088(2) Uani 0.113(6) 1 d P B 2
F21B F 0.361(3) 1.030(2) 0.040(5) 0.094(2) Uani 0.113(6) 1 d P B 2
F22 F 0.7223(3) 1.00204(16) 0.2689(4) 0.0873(15) Uani 1 1 d . . .
F23 F 0.5972(5) 1.0370(2) 0.3266(7) 0.203(5) Uani 1 1 d . . .
F24 F 0.6387(5) 0.9730(2) 0.3747(4) 0.125(2) Uani 1 1 d . . .
C19 C 0.6584(3) 0.84656(15) 0.1149(3) 0.0225(9) Uani 1 1 d . . .
C20 C 0.7122(4) 0.81222(15) 0.1563(3) 0.0265(10) Uani 1 1 d . . .
H20 H 0.6792 0.7919 0.1948 0.032 Uiso 1 1 calc R . .
C21 C 0.8173(4) 0.80693(16) 0.1419(3) 0.0287(11) Uani 1 1 d . . .
C22 C 0.8734(4) 0.83510(17) 0.0848(3) 0.0304(11) Uani 1 1 d . . .
H22 H 0.9434 0.8296 0.0761 0.037 Uiso 1 1 calc R . .
C23 C 0.8232(4) 0.87006(17) 0.0433(3) 0.0300(11) Uani 1 1 d . . .
C24 C 0.7182(4) 0.87573(16) 0.0596(3) 0.0276(10) Uani 1 1 d . . .
H24 H 0.6843 0.9009 0.0317 0.033 Uiso 1 1 calc R . .
C25 C 0.8695(4) 0.77082(19) 0.1939(4) 0.0437(14) Uani 1 1 d . . .
C26 C 0.8811(4) 0.9031(2) -0.0161(4) 0.0447(15) Uani 1 1 d . . .
C27 C 0.4742(3) 0.84110(14) 0.0407(3) 0.0233(10) Uani 1 1 d . . .
C28 C 0.5193(4) 0.84356(14) -0.0464(3) 0.0254(10) Uani 1 1 d . . .
H28 H 0.5900 0.8500 -0.0486 0.030 Uiso 1 1 calc R . .
C29 C 0.4638(4) 0.83694(15) -0.1230(3) 0.0281(11) Uani 1 1 d . . .
C30 C 0.3617(4) 0.82595(16) -0.1149(3) 0.0301(11) Uani 1 1 d . . .
H30 H 0.3206 0.8203 -0.1686 0.036 Uiso 1 1 calc R . .
C31 C 0.3149(4) 0.82274(17) -0.0293(3) 0.0322(11) Uani 1 1 d . A .
C32 C 0.3701(4) 0.83078(16) 0.0467(3) 0.0303(11) Uani 1 1 d . . .
H32 H 0.3403 0.8296 0.1037 0.036 Uiso 1 1 calc R . .
C33 C 0.5190(4) 0.84143(17) -0.2140(3) 0.0329(12) Uani 1 1 d . . .
C34 C 0.2058(5) 0.8101(2) -0.0174(4) 0.0489(15) Uani 1 1 d . . .
C35 C 0.4935(3) 0.82298(15) 0.2184(3) 0.0248(10) Uani 1 1 d . . .
C36 C 0.4957(4) 0.83705(17) 0.3076(3) 0.0313(11) Uani 1 1 d . . .
H36 H 0.5186 0.8669 0.3210 0.038 Uiso 1 1 calc R . .
C37 C 0.4655(4) 0.80945(19) 0.3813(3) 0.0369(12) Uani 1 1 d . . .
C38 C 0.4286(4) 0.76652(19) 0.3660(4) 0.0421(14) Uani 1 1 d . . .
H38 H 0.4066 0.7483 0.4141 0.051 Uiso 1 1 calc R . .
C39 C 0.4247(5) 0.75114(18) 0.2790(4) 0.0413(13) Uani 1 1 d . . .
C40 C 0.4580(4) 0.77910(17) 0.2066(4) 0.0343(12) Uani 1 1 d . . .
H40 H 0.4555 0.7668 0.1472 0.041 Uiso 1 1 calc R . .
C41 C 0.4733(5) 0.8258(2) 0.4749(4) 0.0501(15) Uani 1 1 d . . .
C42 C 0.3823(6) 0.7053(2) 0.2611(5) 0.0592(18) Uani 1 1 d . . .
C43 C 0.5161(4) 0.90817(15) 0.1526(3) 0.0255(10) Uani 1 1 d . . .
C44 C 0.4383(4) 0.93335(16) 0.1165(3) 0.0272(10) Uani 1 1 d . . .
H44 H 0.3909 0.9193 0.0745 0.033 Uiso 1 1 calc R . .
C45 C 0.4233(4) 0.97864(16) 0.1371(3) 0.0314(11) Uani 1 1 d . B .
C46 C 0.4841(4) 1.00059(17) 0.1956(4) 0.0389(13) Uani 1 1 d . . .
H46 H 0.4735 1.0314 0.2103 0.047 Uiso 1 1 calc R . .
C47 C 0.5618(4) 0.97662(18) 0.2331(4) 0.0388(13) Uani 1 1 d . . .
C48 C 0.5781(4) 0.93122(17) 0.2107(4) 0.0332(11) Uani 1 1 d . . .
H48 H 0.6359 0.9162 0.2380 0.040 Uiso 1 1 calc R . .
C49 C 0.3380(5) 1.00319(18) 0.0968(4) 0.0441(14) Uani 1 1 d . . .
C50 C 0.6283(5) 0.9989(2) 0.2994(6) 0.064(2) Uani 1 1 d . . .
B2 B 0.5347(4) 0.85398(18) 0.1316(3) 0.0239(11) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N11 Ru1 C10 91.10(17) .
N11 Ru1 N1 88.77(15) .
C10 Ru1 N1 178.74(19) .
N11 Ru1 N3 172.64(17) .
C10 Ru1 N3 94.64(18) .
N1 Ru1 N3 85.39(16) .
N11 Ru1 C15 89.62(18) .
C10 Ru1 C15 79.4(2) .
N1 Ru1 C15 101.84(19) .
N3 Ru1 C15 95.95(18) .
N11 Ru1 N5 88.88(16) .
C10 Ru1 N5 99.41(18) .
N1 Ru1 N5 79.33(16) .
N3 Ru1 N5 85.65(16) .
C15 Ru1 N5 178.07(17) .
C3 N1 N2 107.9(4) .
C3 N1 Ru1 130.2(4) .
N2 N1 Ru1 121.3(3) .
C1 N2 N1 110.7(4) .
C1 N2 B1 127.3(5) .
N1 N2 B1 121.7(4) .
C6 N3 N4 108.6(4) .
C6 N3 Ru1 132.6(4) .
N4 N3 Ru1 118.8(3) .
C4 N4 N3 108.6(5) .
C4 N4 B1 128.2(5) .
N3 N4 B1 123.1(4) .
C9 N5 N6 103.2(4) .
C9 N5 Ru1 132.7(3) .
N6 N5 Ru1 124.0(3) .
C7 N6 N5 113.7(4) .
C7 N6 B1 130.0(5) .
N5 N6 B1 116.2(4) .
C11 N7 C10 113.0(5) .
C11 N7 C14 121.1(5) .
C10 N7 C14 125.8(4) .
C10 N8 C12 106.2(5) .
C10 N8 C13 126.3(4) .
C12 N8 C13 127.5(4) .
C14 N9 C16 122.1(5) .
C14 N9 C15 121.1(4) .
C16 N9 C15 116.8(4) .
C15 N10 C18 121.6(5) .
C15 N10 C17 112.4(5) .
C18 N10 C17 125.9(4) .
N11 N11 Ru1 171.6(5) 3_576
N2 C1 C2 104.5(5) .
N2 C1 H1 127.8 .
C2 C1 H1 127.8 .
C1 C2 C3 110.7(5) .
C1 C2 H2 124.7 .
C3 C2 H2 124.7 .
N1 C3 C2 106.2(5) .
N1 C3 H3 126.9 .
C2 C3 H3 126.9 .
N4 C4 C5 107.5(5) .
N4 C4 H4 126.2 .
C5 C4 H4 126.2 .
C4 C5 C6 107.4(5) .
C4 C5 H5 126.3 .
C6 C5 H5 126.3 .
N3 C6 C5 107.9(6) .
N3 C6 H6 126.0 .
C5 C6 H6 126.0 .
C8 C7 N6 104.8(5) .
C8 C7 H7 127.6 .
N6 C7 H7 127.6 .
C7 C8 C9 107.2(5) .
C7 C8 H8 126.4 .
C9 C8 H8 126.4 .
N5 C9 C8 111.1(5) .
N5 C9 H9 124.4 .
C8 C9 H9 124.4 .
N8 C10 N7 105.5(4) .
N8 C10 Ru1 128.8(4) .
N7 C10 Ru1 125.7(3) .
N7 C11 C12 102.1(5) .
N7 C11 H11 129.0 .
C12 C11 H11 129.0 .
C11 C12 N8 113.3(5) .
C11 C12 H12 123.4 .
N8 C12 H12 123.4 .
N8 C13 H13A 109.5 .
N8 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
N8 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
N9 C14 N7 107.0(4) .
N9 C14 H14A 110.3 .
N7 C14 H14A 110.3 .
N9 C14 H14B 110.3 .
N7 C14 H14B 110.3 .
H14A C14 H14B 108.6 .
N10 C15 N9 99.5(4) .
N10 C15 Ru1 133.8(4) .
N9 C15 Ru1 126.7(3) .
C17 C16 N9 101.7(5) .
C17 C16 H16 129.2 .
N9 C16 H16 129.2 .
C16 C17 N10 109.6(5) .
C16 C17 H17 125.2 .
N10 C17 H17 125.2 .
N10 C18 H18A 109.5 .
N10 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
N10 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
N6 B1 N2 104.7(4) .
N6 B1 N4 111.0(4) .
N2 B1 N4 105.0(5) .
N6 B1 H1A 111.9 .
N2 B1 H1A 111.9 .
N4 B1 H1A 111.9 .
C20 C19 C24 114.5(4) .
C20 C19 B2 121.0(4) .
C24 C19 B2 124.5(4) .
C19 C20 C21 119.9(4) .
C19 C20 H20 120.0 .
C21 C20 H20 120.0 .
C20 C21 C22 124.5(4) .
C20 C21 C25 115.6(5) .
C22 C21 C25 119.8(5) .
C23 C22 C21 117.5(5) .
C23 C22 H22 121.3 .
C21 C22 H22 121.3 .
C22 C23 C24 117.7(5) .
C22 C23 C26 120.0(5) .
C24 C23 C26 122.3(4) .
C23 C24 C19 125.9(4) .
C23 C24 H24 117.1 .
C19 C24 H24 117.1 .
F2 C25 F1 101.9(5) .
F2 C25 F3 113.0(5) .
F1 C25 F3 108.1(4) .
F2 C25 C21 108.9(4) .
F1 C25 C21 114.6(5) .
F3 C25 C21 110.3(5) .
F4 C26 F5 103.6(5) .
F4 C26 F6 106.3(5) .
F5 C26 F6 104.3(4) .
F4 C26 C23 117.8(4) .
F5 C26 C23 113.8(5) .
F6 C26 C23 109.9(5) .
C32 C27 C28 121.0(4) .
C32 C27 B2 116.4(4) .
C28 C27 B2 122.5(4) .
C29 C28 C27 121.3(4) .
C29 C28 H28 119.4 .
C27 C28 H28 119.4 .
C28 C29 C30 116.5(5) .
C28 C29 C33 117.5(4) .
C30 C29 C33 126.0(4) .
C29 C30 C31 123.5(4) .
C29 C30 H30 118.2 .
C31 C30 H30 118.2 .
C32 C31 C30 119.6(5) .
C32 C31 C34 115.1(5) .
C30 C31 C34 125.2(4) .
C31 C32 C27 118.1(5) .
C31 C32 H32 121.0 .
C27 C32 H32 121.0 .
F7 C33 F8 103.8(4) .
F7 C33 F9 104.1(4) .
F8 C33 F9 105.2(5) .
F7 C33 C29 112.1(4) .
F8 C33 C29 116.5(4) .
F9 C33 C29 113.9(4) .
F10B C34 F12B 98(3) .
F10B C34 F11B 97(3) .
F12B C34 F11B 120(2) .
F11A C34 F12A 107.4(7) .
F11A C34 F10A 106.0(6) .
F12A C34 F10A 100.4(7) .
F10B C34 C31 121.3(15) .
F11A C34 C31 109.9(6) .
F12B C34 C31 110.9(19) .
F11B C34 C31 108.8(16) .
F12A C34 C31 114.3(6) .
F10A C34 C31 117.9(5) .
C36 C35 C40 113.0(5) .
C36 C35 B2 124.8(4) .
C40 C35 B2 122.1(4) .
C35 C36 C37 124.2(5) .
C35 C36 H36 117.9 .
C37 C36 H36 117.9 .
C38 C37 C36 120.8(5) .
C38 C37 C41 117.8(5) .
C36 C37 C41 121.5(5) .
C39 C38 C37 117.2(5) .
C39 C38 H38 121.4 .
C37 C38 H38 121.4 .
C38 C39 C40 120.9(5) .
C38 C39 C42 117.9(5) .
C40 C39 C42 121.2(5) .
C35 C40 C39 123.9(5) .
C35 C40 H40 118.1 .
C39 C40 H40 118.1 .
F14 C41 F13 106.9(6) .
F14 C41 F15 106.1(5) .
F13 C41 F15 105.1(5) .
F14 C41 C37 107.9(5) .
F13 C41 C37 114.2(5) .
F15 C41 C37 115.9(6) .
F18 C42 F17 99.1(6) .
F18 C42 F16 107.7(7) .
F17 C42 F16 111.8(5) .
F18 C42 C39 111.3(5) .
F17 C42 C39 112.4(6) .
F16 C42 C39 113.6(6) .
C48 C43 C44 113.1(4) .
C48 C43 B2 121.6(4) .
C44 C43 B2 125.3(4) .
C43 C44 C45 124.0(5) .
C43 C44 H44 118.0 .
C45 C44 H44 118.0 .
C46 C45 C44 122.2(5) .
C46 C45 C49 116.9(5) .
C44 C45 C49 120.9(5) .
C45 C46 C47 115.5(5) .
C45 C46 H46 122.3 .
C47 C46 H46 122.3 .
C46 C47 C48 122.3(5) .
C46 C47 C50 117.3(5) .
C48 C47 C50 120.4(5) .
C43 C48 C47 123.0(5) .
C43 C48 H48 118.5 .
C47 C48 H48 118.5 .
F21B C49 F19B 105(4) .
F21B C49 F20B 108(4) .
F19B C49 F20B 101(3) .
F19A C49 F21A 110.9(6) .
F20A C49 F21A 103.3(6) .
F21B C49 C45 113.9(18) .
F19B C49 C45 110.9(15) .
F20B C49 C45 116.4(18) .
F19A C49 C45 109.3(5) .
F20A C49 C45 115.5(5) .
F21A C49 C45 111.6(5) .
F23 C50 F22 111.3(7) .
F23 C50 F24 105.2(8) .
F22 C50 F24 105.4(6) .
F23 C50 C47 115.4(6) .
F22 C50 C47 109.6(7) .
F24 C50 C47 109.3(6) .
C27 B2 C43 108.9(4) .
C27 B2 C19 106.9(4) .
C43 B2 C19 108.1(4) .
C27 B2 C35 110.5(4) .
C43 B2 C35 109.0(4) .
C19 B2 C35 113.4(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N11 1.925(4) .
Ru1 C10 1.963(5) .
Ru1 N1 2.061(4) .
Ru1 N3 2.072(4) .
Ru1 C15 2.121(5) .
Ru1 N5 2.203(4) .
N1 C3 1.287(7) .
N1 N2 1.437(6) .
N2 C1 1.305(7) .
N2 B1 1.499(7) .
N3 C6 1.338(7) .
N3 N4 1.434(6) .
N4 C4 1.348(7) .
N4 B1 1.579(8) .
N5 C9 1.318(6) .
N5 N6 1.404(6) .
N6 C7 1.389(7) .
N6 B1 1.497(7) .
N7 C11 1.322(6) .
N7 C10 1.429(7) .
N7 C14 1.446(7) .
N8 C10 1.300(6) .
N8 C12 1.402(7) .
N8 C13 1.516(7) .
N9 C14 1.406(7) .
N9 C16 1.416(7) .
N9 C15 1.417(7) .
N10 C15 1.316(7) .
N10 C18 1.460(7) .
N10 C17 1.475(8) .
N11 N11 1.117(7) 3_576
C1 C2 1.380(9) .
C1 H1 0.9500 .
C2 C3 1.410(8) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C4 C5 1.420(10) .
C4 H4 0.9500 .
C5 C6 1.423(9) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.346(8) .
C7 H7 0.9500 .
C8 C9 1.464(8) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C11 C12 1.343(9) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C16 C17 1.306(8) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
B1 H1A 1.0000 .
F1 C25 1.336(7) .
F2 C25 1.332(7) .
F3 C25 1.373(7) .
F4 C26 1.302(7) .
F5 C26 1.308(6) .
F6 C26 1.375(7) .
F7 C33 1.260(6) .
F8 C33 1.340(6) .
F9 C33 1.342(6) .
F10A C34 1.382(9) .
F11A C34 1.256(8) .
F12A C34 1.323(9) .
F10B C34 1.23(5) .
F11B C34 1.27(5) .
F12B C34 1.26(5) .
F13 C41 1.316(8) .
F14 C41 1.285(7) .
F15 C41 1.414(8) .
F16 C42 1.388(8) .
F17 C42 1.343(9) .
F18 C42 1.275(8) .
F19A C49 1.314(7) .
F20A C49 1.330(7) .
F21A C49 1.377(8) .
F19B C49 1.28(5) .
F20B C49 1.28(5) .
F21B C49 1.21(4) .
F22 C50 1.341(9) .
F23 C50 1.272(8) .
F24 C50 1.353(10) .
C19 C20 1.364(6) .
C19 C24 1.452(7) .
C19 B2 1.670(7) .
C20 C21 1.417(7) .
C20 H20 0.9500 .
C21 C22 1.422(7) .
C21 C25 1.464(7) .
C22 C23 1.355(7) .
C22 H22 0.9500 .
C23 C24 1.422(7) .
C23 C26 1.545(8) .
C24 H24 0.9500 .
C27 C32 1.408(7) .
C27 C28 1.450(7) .
C27 B2 1.570(7) .
C28 C29 1.328(6) .
C28 H28 0.9500 .
C29 C30 1.391(7) .
C29 C33 1.570(7) .
C30 C31 1.442(7) .
C30 H30 0.9500 .
C31 C32 1.325(7) .
C31 C34 1.501(8) .
C32 H32 0.9500 .
C35 C36 1.383(7) .
C35 C40 1.388(7) .
C35 B2 1.693(7) .
C36 C37 1.436(7) .
C36 H36 0.9500 .
C37 C38 1.375(8) .
C37 C41 1.465(8) .
C38 C39 1.364(8) .
C38 H38 0.9500 .
C39 C40 1.442(7) .
C39 C42 1.486(8) .
C40 H40 0.9500 .
C43 C48 1.337(7) .
C43 C44 1.350(7) .
C43 B2 1.655(7) .
C44 C45 1.392(7) .
C44 H44 0.9500 .
C45 C46 1.315(8) .
C45 C49 1.437(7) .
C46 C47 1.337(8) .
C46 H46 0.9500 .
C47 C48 1.404(7) .
C47 C50 1.436(8) .
C48 H48 0.9500 .
