#------------------------------------------------------------------------------
#$Date: 2016-03-21 07:00:24 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178544 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/51/4065110.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_4065110
loop_
_publ_author_name
'Schreiber, Dominique F.'
'Ortin, Yannick'
'Müller-Bunz, Helge'
'Phillips, Andrew D.'
_publ_section_title
;
 Application of Electron-Withdrawing Coordinatively Unsaturated η6-Arene
 β-Diketiminato--Ruthenium Complexes in Lewis Acid Catalyzed Diels--Alder
 Reactions
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5381
_journal_paper_doi               10.1021/om200566a
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C31 H21 F18 N2 Ru, C32 H12 B F24, C H2 Cl2'
_chemical_formula_sum            'C64 H35 B Cl2 F42 N2 Ru'
_chemical_formula_weight         1812.72
_chemical_name_common            '[pCymRu(MegaF)]BArF'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 109.822(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.8475(6)
_cell_length_b                   16.0097(3)
_cell_length_c                   20.6323(8)
_cell_measurement_reflns_used    18391
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3661
_cell_measurement_theta_min      3.2923
_cell_volume                     6789.0(4)
_computing_cell_refinement
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
;
_computing_data_collection
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
;
_computing_data_reduction
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3196
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30746
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3576
_exptl_crystal_size_max          0.3963
_exptl_crystal_size_mid          0.2372
_exptl_crystal_size_min          0.1184
_refine_diff_density_max         0.811
_refine_diff_density_min         -1.606
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         6933
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0499P)²+31.1918P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1317
_reflns_number_gt                5980
_reflns_number_total             6933
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om200566a_si_002.cif
_cod_data_source_block           adp623
_cod_original_cell_volume        6789.0(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4065110
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Ru Ru 1.0000 0.29764(2) 0.2500 0.03645(14) Uani 1 2 d S . .
C1 C 1.0277(2) 0.4027(2) 0.3233(2) 0.0431(9) Uani 1 1 d . . .
C4 C 1.0572(2) 0.3996(3) 0.4004(3) 0.0554(11) Uani 1 1 d . . .
H4A H 1.0652 0.4566 0.4187 0.083 Uiso 0.50 1 d PR A 1
H4B H 1.0985 0.3690 0.4135 0.083 Uiso 0.50 1 d PR A 1
H4C H 1.0273 0.3713 0.4194 0.083 Uiso 0.50 1 d PR A 1
H4D H 1.0220 0.3845 0.4190 0.066 Uiso 0.50 1 d PR A 2
C5 C 1.0762(4) 0.4822(4) 0.4202(4) 0.0412(17) Uani 0.50 1 d P B 2
H5A H 1.1075 0.5006 0.3985 0.062 Uiso 0.50 1 calc PR B 2
H5B H 1.0965 0.4850 0.4704 0.062 Uiso 0.50 1 calc PR B 2
H5C H 1.0379 0.5186 0.4054 0.062 Uiso 0.50 1 calc PR B 2
C6 C 1.1041(5) 0.3296(5) 0.4156(4) 0.050(2) Uani 0.50 1 d P B 2
H6A H 1.1403 0.3436 0.3996 0.075 Uiso 0.50 1 calc PR B 2
H6B H 1.0823 0.2791 0.3919 0.075 Uiso 0.50 1 calc PR B 2
H6C H 1.1210 0.3194 0.4654 0.075 Uiso 0.50 1 calc PR B 2
C2 C 0.95996(19) 0.40643(19) 0.2903(2) 0.0422(10) Uani 1 1 d . . .
H2 H 0.9325 0.4101 0.3174 0.051 Uiso 1 1 calc R B .
C3 C 0.9323(2) 0.4049(2) 0.2192(2) 0.0433(10) Uani 1 1 d . . .
H3 H 0.8863 0.4053 0.1984 0.052 Uiso 1 1 calc R . .
N N 0.94757(12) 0.20754(15) 0.27582(14) 0.0253(5) Uani 1 1 d . . .
C7 C 0.95383(14) 0.12474(18) 0.27190(16) 0.0235(6) Uani 1 1 d . B .
C8 C 0.90808(14) 0.06624(18) 0.29369(16) 0.0250(6) Uani 1 1 d . . .
F1 F 0.84563(8) 0.08129(11) 0.25720(10) 0.0308(4) Uani 1 1 d . B .
F2 F 0.91603(9) 0.07611(12) 0.35997(10) 0.0334(4) Uani 1 1 d . B .
F3 F 0.91954(8) -0.01378(10) 0.28418(10) 0.0290(4) Uani 1 1 d . B .
C9 C 1.0000 0.0849(3) 0.2500 0.0254(9) Uani 1 2 d S . .
H9 H 1.0000 0.0256 0.2500 0.030 Uiso 1 2 calc SR B .
C10 C 0.89714(14) 0.24001(18) 0.30038(16) 0.0239(6) Uani 1 1 d . B .
C11 C 0.83770(14) 0.26224(19) 0.25260(17) 0.0261(6) Uani 1 1 d . . .
H11 H 0.8285 0.2512 0.2050 0.031 Uiso 1 1 calc R B .
C12 C 0.79150(15) 0.3011(2) 0.27540(18) 0.0301(7) Uani 1 1 d . B .
C16 C 0.72887(16) 0.3288(2) 0.2227(2) 0.0377(8) Uani 1 1 d . . .
F4A F 0.73953(15) 0.3845(3) 0.1803(2) 0.0694(16) Uani 0.850(9) 1 d P B 1
F5A F 0.69773(16) 0.2667(2) 0.1819(2) 0.0705(15) Uani 0.850(9) 1 d P B 1
F6A F 0.6877(2) 0.3624(4) 0.2485(2) 0.095(3) Uani 0.850(9) 1 d P B 1
F4B F 0.6816(7) 0.2969(13) 0.2384(10) 0.051(6) Uani 0.150(9) 1 d PU B 2
F5B F 0.7198(8) 0.4094(9) 0.2258(13) 0.057(7) Uani 0.150(9) 1 d PU B 2
F6B F 0.7240(11) 0.313(2) 0.1620(9) 0.078(9) Uani 0.150(9) 1 d PU B 2
C13 C 0.80463(16) 0.3170(2) 0.34479(18) 0.0322(7) Uani 1 1 d . . .
H13 H 0.7732 0.3438 0.3601 0.039 Uiso 1 1 calc R B .
C14 C 0.86451(16) 0.2932(2) 0.39192(17) 0.0299(7) Uani 1 1 d . B .
C17 C 0.87959(19) 0.3101(2) 0.46723(19) 0.0391(8) Uani 1 1 d . . .
F7 F 0.84865(14) 0.37722(16) 0.47848(12) 0.0612(7) Uani 1 1 d . B .
F8 F 0.86396(14) 0.24660(16) 0.49950(12) 0.0608(7) Uani 1 1 d . B .
F9 F 0.94297(13) 0.32413(19) 0.49968(13) 0.0631(7) Uani 1 1 d . B .
C15 C 0.91102(15) 0.25446(19) 0.36977(17) 0.0266(6) Uani 1 1 d . . .
H15 H 0.9518 0.2382 0.4021 0.032 Uiso 1 1 calc R B .
B B 0.5000 0.2358(3) 0.2500 0.0230(9) Uani 1 2 d S . .
C18 C 0.51678(14) 0.29837(18) 0.31695(14) 0.0222(6) Uani 1 1 d . . .
C19 C 0.47718(14) 0.30960(17) 0.35705(14) 0.0218(6) Uani 1 1 d . . .
H19 H 0.4375 0.2794 0.3456 0.026 Uiso 1 1 calc R . .
C20 C 0.49387(15) 0.3636(2) 0.41328(16) 0.0268(6) Uani 1 1 d . . .
C24 C 0.44977(16) 0.3685(2) 0.45496(16) 0.0309(7) Uani 1 1 d . . .
F10 F 0.42723(17) 0.29408(15) 0.46460(16) 0.0744(9) Uani 1 1 d . . .
F11 F 0.47893(12) 0.3984(2) 0.51815(12) 0.0706(9) Uani 1 1 d . . .
F12 F 0.39802(11) 0.41592(17) 0.42685(12) 0.0545(6) Uani 1 1 d . . .
C21 C 0.54977(16) 0.4107(2) 0.43103(17) 0.0340(7) Uani 1 1 d . C .
H21 H 0.5613 0.4469 0.4698 0.041 Uiso 1 1 calc R . .
C22 C 0.58894(16) 0.4037(2) 0.39029(18) 0.0345(7) Uani 1 1 d U . .
C25A C 0.6462(10) 0.4708(11) 0.3989(12) 0.038(3) Uani 0.445(10) 1 d PU C 1
F13A F 0.6783(10) 0.4815(14) 0.4671(8) 0.070(4) Uani 0.445(10) 1 d PU C 1
F14A F 0.6889(3) 0.4427(5) 0.3726(5) 0.064(3) Uani 0.445(10) 1 d PU C 1
F15A F 0.6270(3) 0.5454(4) 0.3752(3) 0.0460(17) Uani 0.445(10) 1 d PU C 1
C25B C 0.6517(9) 0.4445(10) 0.4125(9) 0.046(3) Uani 0.555(10) 1 d PU C 2
F13B F 0.6661(8) 0.4852(12) 0.4713(7) 0.063(3) Uani 0.555(10) 1 d PU C 2
F14B F 0.7037(2) 0.3903(5) 0.4230(3) 0.073(3) Uani 0.555(10) 1 d PU C 2
F15B F 0.6570(4) 0.4948(6) 0.3639(3) 0.089(4) Uani 0.555(10) 1 d PU C 2
C23 C 0.57293(15) 0.3487(2) 0.33511(15) 0.0270(6) Uani 1 1 d . C .
H23 H 0.6009 0.3449 0.3086 0.032 Uiso 1 1 calc R . .
C26 C 0.56207(15) 0.17449(18) 0.25420(15) 0.0237(6) Uani 1 1 d . . .
C27 C 0.61515(15) 0.1605(2) 0.31413(16) 0.0272(6) Uani 1 1 d . . .
H27 H 0.6149 0.1841 0.3563 0.033 Uiso 1 1 calc R . .
C28 C 0.66880(16) 0.1125(2) 0.31379(18) 0.0326(7) Uani 1 1 d . . .
C32 C 0.72360(18) 0.0966(3) 0.3794(2) 0.0459(9) Uani 1 1 d . . .
F16 F 0.78080(12) 0.0932(3) 0.37086(16) 0.0889(11) Uani 1 1 d . . .
F17 F 0.72937(12) 0.1551(2) 0.42667(12) 0.0655(8) Uani 1 1 d . . .
F18 F 0.71514(18) 0.0250(2) 0.40885(19) 0.1078(14) Uani 1 1 d . . .
C29 C 0.67162(17) 0.0785(2) 0.25323(19) 0.0339(8) Uani 1 1 d . . .
H29 H 0.7088 0.0482 0.2526 0.041 Uiso 1 1 calc R . .
C30 C 0.61910(17) 0.08971(18) 0.19389(17) 0.0308(7) Uani 1 1 d . . .
C33 C 0.6219(2) 0.0588(2) 0.1263(2) 0.0441(10) Uani 1 1 d . . .
F19 F 0.5725(2) 0.0114(2) 0.09270(16) 0.1044(15) Uani 1 1 d . . .
F20 F 0.62070(18) 0.11973(15) 0.08320(14) 0.0775(10) Uani 1 1 d . . .
F21 F 0.6743(2) 0.0156(3) 0.13159(18) 0.1249(17) Uani 1 1 d . . .
C31 C 0.56469(16) 0.13444(18) 0.19475(17) 0.0276(7) Uani 1 1 d . . .
H31 H 0.5281 0.1379 0.1536 0.033 Uiso 1 1 calc R . .
C34A C 1.1833(8) 0.1566(15) 0.4803(11) 0.022(5) Uiso 0.128(4) 1 d PD D -3
H34A H 1.1896 0.1986 0.5173 0.026 Uiso 0.128(4) 1 calc PR D -3
H34B H 1.1672 0.1042 0.4943 0.026 Uiso 0.128(4) 1 calc PR D -3
Cl1A Cl 1.1275(11) 0.194(3) 0.4014(18) 0.0568(17) Uani 0.128(4) 1 d PD D -3
Cl2 Cl 1.2566(3) 0.1389(4) 0.4648(4) 0.031(3) Uani 0.128(4) 1 d PD D -3
C34B C 1.1889(12) 0.199(4) 0.4814(14) 0.104(17) Uiso 0.172(6) 1 d PD E -4
H34C H 1.1907 0.2500 0.5089 0.124 Uiso 0.172(6) 1 calc PR E -4
H34D H 1.1944 0.1488 0.5111 0.124 Uiso 0.172(6) 1 calc PR E -4
Cl1B Cl 1.1161(8) 0.194(3) 0.4060(15) 0.0568(17) Uani 0.172(6) 1 d PD E -4
Cl3 Cl 1.2445(3) 0.2012(8) 0.4370(4) 0.078(4) Uani 0.172(6) 1 d PD E -4
C34C C 1.2097(15) 0.1877(16) 0.4874(16) 0.087(10) Uiso 0.200(5) 1 d PD F -5
H34E H 1.1994 0.1759 0.5296 0.105 Uiso 0.200(5) 1 calc PR F -5
H34F H 1.2396 0.1441 0.4815 0.105 Uiso 0.200(5) 1 calc PR F -5
Cl1C Cl 1.1356(10) 0.195(2) 0.4112(14) 0.0568(17) Uani 0.200(5) 1 d PD F -5
Cl4 Cl 1.2426(3) 0.2875(5) 0.4895(8) 0.131(7) Uani 0.200(5) 1 d PD F -5
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_3
N Ru N 89.01(13) 2_755 .
N Ru C1 114.34(12) 2_755 2_755
N Ru C1 132.54(13) . 2_755
N Ru C1 132.54(13) 2_755 .
N Ru C1 114.34(12) . .
C1 Ru C1 80.5(2) 2_755 .
N Ru C3 149.38(14) 2_755 .
N Ru C3 104.21(11) . .
C1 Ru C3 37.83(13) 2_755 .
C1 Ru C3 66.83(16) . .
N Ru C3 104.21(11) 2_755 2_755
N Ru C3 149.38(14) . 2_755
C1 Ru C3 66.83(16) 2_755 2_755
C1 Ru C3 37.83(13) . 2_755
C3 Ru C3 78.3(2) . 2_755
N Ru C2 97.47(11) 2_755 2_755
N Ru C2 169.43(13) . 2_755
C1 Ru C2 36.94(15) 2_755 2_755
C1 Ru C2 66.97(14) . 2_755
C3 Ru C2 66.19(13) . 2_755
C3 Ru C2 36.26(15) 2_755 2_755
N Ru C2 169.43(13) 2_755 .
N Ru C2 97.46(11) . .
C1 Ru C2 66.97(14) 2_755 .
C1 Ru C2 36.93(15) . .
C3 Ru C2 36.26(15) . .
C3 Ru C2 66.19(13) 2_755 .
C2 Ru C2 77.44(17) 2_755 .
C2 C1 C3 117.6(4) . 2_755
C2 C1 C4 121.1(3) . .
C3 C1 C4 121.2(4) 2_755 .
C2 C1 Ru 72.6(2) . .
C3 C1 Ru 71.5(2) 2_755 .
C4 C1 Ru 128.4(3) . .
C5 C4 C6 122.5(6) . .
C5 C4 C1 104.8(4) . .
C6 C4 C1 105.4(4) . .
C5 C4 H4A 10.0 . .
C6 C4 H4A 127.2 . .
C1 C4 H4A 109.5 . .
C5 C4 H4B 103.8 . .
C6 C4 H4B 19.3 . .
C1 C4 H4B 109.4 . .
H4A C4 H4B 109.5 . .
C5 C4 H4C 119.5 . .
C6 C4 H4C 94.2 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C5 C4 H4D 107.9 . .
C6 C4 H4D 107.6 . .
C1 C4 H4D 107.8 . .
H4A C4 H4D 97.9 . .
H4B C4 H4D 121.9 . .
H4C C4 H4D 13.9 . .
C4 C5 H4A 21.2 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H4B 30.2 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C3 C2 C1 121.5(3) . .
C3 C2 Ru 71.2(2) . .
C1 C2 Ru 70.5(2) . .
C3 C2 H2 119.3 . .
C1 C2 H2 119.3 . .
Ru C2 H2 132.2 . .
C2 C3 C1 120.7(4) . 2_755
C2 C3 Ru 72.6(2) . .
C1 C3 Ru 70.7(2) 2_755 .
C2 C3 H3 119.6 . .
C1 C3 H3 119.6 2_755 .
Ru C3 H3 129.6 . .
C7 N C10 118.7(2) . .
C7 N Ru 127.73(19) . .
C10 N Ru 113.58(18) . .
N C7 C9 125.0(3) . .
N C7 C8 119.6(2) . .
C9 C7 C8 115.4(3) . .
F2 C8 F3 107.5(2) . .
F2 C8 F1 108.1(2) . .
F3 C8 F1 107.3(2) . .
F2 C8 C7 110.9(2) . .
F3 C8 C7 111.6(2) . .
F1 C8 C7 111.4(2) . .
C7 C9 C7 125.5(4) 2_755 .
C7 C9 H9 117.3 2_755 .
C7 C9 H9 117.3 . .
C15 C10 C11 121.3(3) . .
C15 C10 N 119.7(3) . .
C11 C10 N 118.8(3) . .
C10 C11 C12 119.0(3) . .
C10 C11 H11 120.5 . .
C12 C11 H11 120.5 . .
C13 C12 C11 120.7(3) . .
C13 C12 C16 121.0(3) . .
C11 C12 C16 118.3(3) . .
F6B C16 F4B 111.7(17) . .
F6B C16 F6A 131.1(9) . .
F4B C16 F6A 48.6(10) . .
F6B C16 F5B 106.6(17) . .
F4B C16 F5B 103.3(14) . .
F6A C16 F5B 55.9(10) . .
F6B C16 F4A 56.4(16) . .
F4B C16 F4A 140.2(8) . .
F6A C16 F4A 107.0(4) . .
F5B C16 F4A 55.4(11) . .
F6B C16 F5A 50.4(16) . .
F4B C16 F5A 65.2(11) . .
F6A C16 F5A 106.9(4) . .
F5B C16 F5A 135.5(8) . .
F4A C16 F5A 104.6(4) . .
F6B C16 C12 114.6(9) . .
F4B C16 C12 108.3(8) . .
F6A C16 C12 114.3(3) . .
F5B C16 C12 111.8(8) . .
F4A C16 C12 110.9(3) . .
F5A C16 C12 112.5(3) . .
C12 C13 C14 119.2(3) . .
C12 C13 H13 120.4 . .
C14 C13 H13 120.4 . .
C13 C14 C15 120.6(3) . .
C13 C14 C17 119.9(3) . .
C15 C14 C17 119.5(3) . .
F8 C17 F7 107.4(3) . .
F8 C17 F9 106.1(3) . .
F7 C17 F9 106.1(3) . .
F8 C17 C14 112.3(3) . .
F7 C17 C14 112.3(3) . .
F9 C17 C14 112.1(3) . .
C10 C15 C14 119.2(3) . .
C10 C15 H15 120.4 . .
C14 C15 H15 120.4 . .
C18 B C18 104.9(3) 2_655 .
C18 B C26 110.57(14) 2_655 .
C18 B C26 111.89(15) . .
C18 B C26 111.89(14) 2_655 2_655
C18 B C26 110.56(14) . 2_655
C26 B C26 107.1(3) . 2_655
C19 C18 C23 115.3(3) . .
C19 C18 B 124.7(2) . .
C23 C18 B 119.9(2) . .
C20 C19 C18 122.2(3) . .
C20 C19 H19 118.9 . .
C18 C19 H19 118.9 . .
C21 C20 C19 121.4(3) . .
C21 C20 C24 120.4(3) . .
C19 C20 C24 118.3(3) . .
F12 C24 F10 106.0(3) . .
F12 C24 F11 106.1(3) . .
F10 C24 F11 104.7(3) . .
F12 C24 C20 113.6(3) . .
F10 C24 C20 112.5(3) . .
F11 C24 C20 113.2(3) . .
C20 C21 C22 117.8(3) . .
C20 C21 H21 121.1 . .
C22 C21 H21 121.1 . .
C23 C22 C21 120.7(3) . .
C23 C22 C25B 119.7(8) . .
C21 C22 C25B 118.9(8) . .
C23 C22 C25A 118.9(9) . .
C21 C22 C25A 119.5(9) . .
C25B C22 C25A 17.6(8) . .
F14A C25A F15A 110.1(19) . .
F14A C25A F13A 106.5(15) . .
F15A C25A F13A 105.1(17) . .
F14A C25A C22 111.2(14) . .
F15A C25A C22 115.4(13) . .
F13A C25A C22 107.9(17) . .
F13B C25B F15B 110.0(15) . .
F13B C25B F14B 103.8(14) . .
F15B C25B F14B 102.8(12) . .
F13B C25B C22 114.8(14) . .
F15B C25B C22 110.7(13) . .
F14B C25B C22 114.0(12) . .
C22 C23 C18 122.4(3) . .
C22 C23 H23 118.8 . .
C18 C23 H23 118.8 . .
C27 C26 C31 115.7(3) . .
C27 C26 B 124.2(2) . .
C31 C26 B 120.1(2) . .
C26 C27 C28 121.8(3) . .
C26 C27 H27 119.1 . .
C28 C27 H27 119.1 . .
C29 C28 C27 120.9(3) . .
C29 C28 C32 119.0(3) . .
C27 C28 C32 120.2(3) . .
F16 C32 F17 105.6(4) . .
F16 C32 F18 107.9(4) . .
F17 C32 F18 105.2(4) . .
F16 C32 C28 113.0(3) . .
F17 C32 C28 113.2(3) . .
F18 C32 C28 111.4(4) . .
C30 C29 C28 118.2(3) . .
C30 C29 H29 120.9 . .
C28 C29 H29 120.9 . .
C29 C30 C31 120.9(3) . .
C29 C30 C33 120.0(3) . .
C31 C30 C33 119.0(3) . .
F19 C33 F21 106.1(4) . .
F19 C33 F20 104.3(4) . .
F21 C33 F20 105.3(4) . .
F19 C33 C30 113.5(3) . .
F21 C33 C30 114.0(4) . .
F20 C33 C30 112.7(3) . .
C30 C31 C26 122.3(3) . .
C30 C31 H31 118.8 . .
C26 C31 H31 118.8 . .
Cl2 C34A Cl1A 105.8(13) . .
Cl2 C34A H34A 110.6 . .
Cl1A C34A H34A 110.6 . .
Cl2 C34A H34B 110.6 . .
Cl1A C34A H34B 110.6 . .
H34A C34A H34B 108.7 . .
Cl3 C34B Cl1B 96.5(12) . .
Cl3 C34B H34C 112.5 . .
Cl1B C34B H34C 112.5 . .
Cl3 C34B H34D 112.5 . .
Cl1B C34B H34D 112.5 . .
H34C C34B H34D 110.0 . .
Cl4 C34C Cl1C 101.4(14) . .
Cl4 C34C H34E 111.5 . .
Cl1C C34C H34E 111.5 . .
Cl4 C34C H34F 111.5 . .
Cl1C C34C H34F 111.5 . .
H34E C34C H34F 109.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru N 2.023(2) 2_755
Ru N 2.023(2) .
Ru C1 2.205(4) 2_755
Ru C1 2.205(4) .
Ru C3 2.215(4) .
Ru C3 2.215(4) 2_755
Ru C2 2.232(3) 2_755
Ru C2 2.232(3) .
C1 C2 1.406(6) .
C1 C3 1.433(5) 2_755
C1 C4 1.502(6) .
C4 C5 1.403(8) .
C4 C6 1.480(9) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C4 H4D 1.0000 .
C5 H4A 0.4701 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H4B 0.6419 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C2 C3 1.384(6) .
C2 H2 0.9500 .
C3 C1 1.433(5) 2_755
C3 H3 0.9500 .
N C7 1.338(4) .
N C10 1.456(3) .
C7 C9 1.392(3) .
C7 C8 1.544(4) .
C8 F2 1.328(4) .
C8 F3 1.333(3) .
C8 F1 1.338(3) .
C9 C7 1.391(3) 2_755
C9 H9 0.9500 .
C10 C15 1.379(5) .
C10 C11 1.384(4) .
C11 C12 1.396(4) .
C11 H11 0.9500 .
C12 C13 1.385(5) .
C12 C16 1.497(5) .
C16 F6B 1.245(17) .
C16 F4B 1.288(15) .
C16 F6A 1.306(5) .
C16 F5B 1.311(16) .
C16 F4A 1.323(5) .
C16 F5A 1.331(5) .
C13 C14 1.393(5) .
C13 H13 0.9500 .
C14 C15 1.393(4) .
C14 C17 1.500(5) .
C17 F8 1.322(4) .
C17 F7 1.331(4) .
C17 F9 1.337(5) .
C15 H15 0.9500 .
B C18 1.644(4) 2_655
B C18 1.644(4) .
B C26 1.653(4) .
B C26 1.653(4) 2_655
C18 C19 1.397(4) .
C18 C23 1.409(4) .
C19 C20 1.393(4) .
C19 H19 0.9500 .
C20 C21 1.375(5) .
C20 C24 1.495(4) .
C24 F12 1.321(4) .
C24 F10 1.330(4) .
C24 F11 1.331(4) .
C21 C22 1.393(5) .
C21 H21 0.9500 .
C22 C23 1.387(5) .
C22 C25B 1.445(19) .
C22 C25A 1.61(2) .
C25A F14A 1.31(2) .
C25A F15A 1.305(17) .
C25A F13A 1.35(3) .
C25B F13B 1.32(2) .
C25B F15B 1.322(14) .
C25B F14B 1.388(18) .
C23 H23 0.9500 .
C26 C27 1.397(4) .
C26 C31 1.402(4) .
C27 C28 1.404(4) .
C27 H27 0.9500 .
C28 C29 1.383(5) .
C28 C32 1.493(5) .
C32 F16 1.321(5) .
C32 F17 1.326(5) .
C32 F18 1.340(5) .
C29 C30 1.377(5) .
C29 H29 0.9500 .
C30 C31 1.393(5) .
C30 C33 1.499(5) .
C33 F19 1.309(5) .
C33 F21 1.310(5) .
C33 F20 1.315(4) .
C31 H31 0.9500 .
C34A Cl2 1.758(15) .
C34A Cl1A 1.774(19) .
C34A H34A 0.9900 .
C34A H34B 0.9900 .
C34B Cl3 1.75(2) .
C34B Cl1B 1.81(2) .
C34B H34C 0.9900 .
C34B H34D 0.9900 .
C34C Cl4 1.746(19) .
C34C Cl1C 1.838(19) .
C34C H34E 0.9900 .
C34C H34F 0.9900 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N Ru C1 C2 178.47(19) 2_755 .
N Ru C1 C2 -68.6(2) . .
C1 Ru C1 C2 64.0(2) 2_755 .
C3 Ru C1 C2 27.1(2) . .
C3 Ru C1 C2 128.1(3) 2_755 .
C2 Ru C1 C2 99.9(2) 2_755 .
N Ru C1 C3 50.3(3) 2_755 2_755
N Ru C1 C3 163.2(2) . 2_755
C1 Ru C1 C3 -64.2(2) 2_755 2_755
C3 Ru C1 C3 -101.1(3) . 2_755
C2 Ru C1 C3 -28.2(2) 2_755 2_755
C2 Ru C1 C3 -128.1(3) . 2_755
N Ru C1 C4 -65.2(4) 2_755 .
N Ru C1 C4 47.7(4) . .
C1 Ru C1 C4 -179.7(4) 2_755 .
C3 Ru C1 C4 143.4(4) . .
C3 Ru C1 C4 -115.5(5) 2_755 .
C2 Ru C1 C4 -143.8(4) 2_755 .
C2 Ru C1 C4 116.3(4) . .
C2 C1 C4 C5 -98.9(5) . .
C3 C1 C4 C5 78.9(5) 2_755 .
Ru C1 C4 C5 169.2(4) . .
C2 C1 C4 C6 130.6(5) . .
C3 C1 C4 C6 -51.6(6) 2_755 .
Ru C1 C4 C6 38.7(6) . .
C3 C1 C2 C3 5.5(4) 2_755 .
C4 C1 C2 C3 -176.6(3) . .
Ru C1 C2 C3 -51.8(3) . .
C3 C1 C2 Ru 57.3(3) 2_755 .
C4 C1 C2 Ru -124.8(3) . .
N Ru C2 C3 128.8(7) 2_755 .
N Ru C2 C3 -103.9(2) . .
C1 Ru C2 C3 29.4(2) 2_755 .
C1 Ru C2 C3 135.0(3) . .
C3 Ru C2 C3 103.1(3) 2_755 .
C2 Ru C2 C3 66.7(2) 2_755 .
N Ru C2 C1 -6.2(8) 2_755 .
N Ru C2 C1 121.2(2) . .
C1 Ru C2 C1 -105.6(3) 2_755 .
C3 Ru C2 C1 -135.0(3) . .
C3 Ru C2 C1 -31.8(2) 2_755 .
C2 Ru C2 C1 -68.2(2) 2_755 .
C1 C2 C3 C1 -2.4(4) . 2_755
Ru C2 C3 C1 -53.9(3) . 2_755
C1 C2 C3 Ru 51.5(3) . .
N Ru C3 C2 -163.7(2) 2_755 .
N Ru C3 C2 83.2(2) . .
C1 Ru C3 C2 -132.6(3) 2_755 .
C1 Ru C3 C2 -27.6(2) . .
C3 Ru C3 C2 -65.5(2) 2_755 .
C2 Ru C3 C2 -101.5(2) 2_755 .
N Ru C3 C1 -31.1(4) 2_755 2_755
N Ru C3 C1 -144.2(2) . 2_755
C1 Ru C3 C1 105.1(3) . 2_755
C3 Ru C3 C1 67.1(2) 2_755 2_755
C2 Ru C3 C1 31.1(2) 2_755 2_755
C2 Ru C3 C1 132.6(3) . 2_755
N Ru N C7 -0.7(2) 2_755 .
C1 Ru N C7 122.2(3) 2_755 .
C1 Ru N C7 -138.0(3) . .
C3 Ru N C7 151.4(3) . .
C3 Ru N C7 -117.6(3) 2_755 .
C2 Ru N C7 127.3(6) 2_755 .
C2 Ru N C7 -172.3(3) . .
N Ru N C10 -179.8(3) 2_755 .
C1 Ru N C10 -56.9(3) 2_755 .
C1 Ru N C10 42.9(3) . .
C3 Ru N C10 -27.8(3) . .
C3 Ru N C10 63.3(3) 2_755 .
C2 Ru N C10 -51.8(8) 2_755 .
C2 Ru N C10 8.6(2) . .
C10 N C7 C9 -179.4(2) . .
Ru N C7 C9 1.5(5) . .
C10 N C7 C8 -0.3(4) . .
Ru N C7 C8 -179.4(2) . .
N C7 C8 F2 -62.5(4) . .
C9 C7 C8 F2 116.7(3) . .
N C7 C8 F3 177.8(3) . .
C9 C7 C8 F3 -3.0(4) . .
N C7 C8 F1 57.9(4) . .
C9 C7 C8 F1 -122.9(3) . .
N C7 C9 C7 -0.8(2) . 2_755
C8 C7 C9 C7 -179.9(3) . 2_755
C7 N C10 C15 90.0(4) . .
Ru N C10 C15 -90.8(3) . .
C7 N C10 C11 -95.3(3) . .
Ru N C10 C11 83.9(3) . .
C15 C10 C11 C12 0.9(4) . .
N C10 C11 C12 -173.7(3) . .
C10 C11 C12 C13 -0.3(5) . .
C10 C11 C12 C16 176.8(3) . .
C13 C12 C16 F6B 177.8(19) . .
C11 C12 C16 F6B 0.7(19) . .
C13 C12 C16 F4B -56.8(13) . .
C11 C12 C16 F4B 126.1(13) . .
C13 C12 C16 F6A -4.8(6) . .
C11 C12 C16 F6A 178.2(4) . .
C13 C12 C16 F5B 56.4(14) . .
C11 C12 C16 F5B -120.7(13) . .
C13 C12 C16 F4A 116.3(4) . .
C11 C12 C16 F4A -60.8(5) . .
C13 C12 C16 F5A -126.9(4) . .
C11 C12 C16 F5A 56.0(5) . .
C11 C12 C13 C14 -0.4(5) . .
C16 C12 C13 C14 -177.4(3) . .
C12 C13 C14 C15 0.4(5) . .
C12 C13 C14 C17 179.9(3) . .
C13 C14 C17 F8 92.2(4) . .
C15 C14 C17 F8 -88.4(4) . .
C13 C14 C17 F7 -29.1(5) . .
C15 C14 C17 F7 150.3(3) . .
C13 C14 C17 F9 -148.5(3) . .
C15 C14 C17 F9 30.9(4) . .
C11 C10 C15 C14 -0.9(4) . .
N C10 C15 C14 173.7(3) . .
C13 C14 C15 C10 0.2(5) . .
C17 C14 C15 C10 -179.3(3) . .
C18 B C18 C19 109.6(3) 2_655 .
C26 B C18 C19 -130.5(3) . .
C26 B C18 C19 -11.2(4) 2_655 .
C18 B C18 C23 -67.0(2) 2_655 .
C26 B C18 C23 53.0(4) . .
C26 B C18 C23 172.2(3) 2_655 .
C23 C18 C19 C20 -3.2(4) . .
B C18 C19 C20 -179.9(3) . .
C18 C19 C20 C21 1.9(5) . .
C18 C19 C20 C24 -177.3(3) . .
C21 C20 C24 F12 101.0(4) . .
C19 C20 C24 F12 -79.9(4) . .
C21 C20 C24 F10 -138.7(3) . .
C19 C20 C24 F10 40.5(4) . .
C21 C20 C24 F11 -20.2(5) . .
C19 C20 C24 F11 159.0(3) . .
C19 C20 C21 C22 0.9(5) . .
C24 C20 C21 C22 -179.9(3) . .
C20 C21 C22 C23 -2.1(5) . .
C20 C21 C22 C25B -172.5(8) . .
C20 C21 C22 C25A 167.2(8) . .
C23 C22 C25A F14A -28.6(16) . .
C21 C22 C25A F14A 161.8(11) . .
C25B C22 C25A F14A 69(4) . .
C23 C22 C25A F15A 97.7(17) . .
C21 C22 C25A F15A -72(2) . .
C25B C22 C25A F15A -165(7) . .
C23 C22 C25A F13A -145.1(13) . .
C21 C22 C25A F13A 45.3(16) . .
C25B C22 C25A F13A -48(5) . .
C23 C22 C25B F13B -170.1(12) . .
C21 C22 C25B F13B 0.4(17) . .
C25A C22 C25B F13B 97(6) . .
C23 C22 C25B F15B 64.7(14) . .
C21 C22 C25B F15B -124.9(11) . .
C25A C22 C25B F15B -28(4) . .
C23 C22 C25B F14B -50.6(13) . .
C21 C22 C25B F14B 119.9(11) . .
C25A C22 C25B F14B -143(6) . .
C21 C22 C23 C18 0.7(5) . .
C25B C22 C23 C18 171.0(7) . .
C25A C22 C23 C18 -168.8(7) . .
C19 C18 C23 C22 2.0(4) . .
B C18 C23 C22 178.9(3) . .
C18 B C26 C27 132.8(3) 2_655 .
C18 B C26 C27 16.2(4) . .
C26 B C26 C27 -105.1(3) 2_655 .
C18 B C26 C31 -45.3(4) 2_655 .
C18 B C26 C31 -161.9(3) . .
C26 B C26 C31 76.8(3) 2_655 .
C31 C26 C27 C28 2.7(4) . .
B C26 C27 C28 -175.4(3) . .
C26 C27 C28 C29 1.4(5) . .
C26 C27 C28 C32 -178.0(3) . .
C29 C28 C32 F16 35.0(5) . .
C27 C28 C32 F16 -145.5(4) . .
C29 C28 C32 F17 155.0(3) . .
C27 C28 C32 F17 -25.6(5) . .
C29 C28 C32 F18 -86.6(4) . .
C27 C28 C32 F18 92.8(4) . .
C27 C28 C29 C30 -3.0(5) . .
C32 C28 C29 C30 176.4(3) . .
C28 C29 C30 C31 0.3(5) . .
C28 C29 C30 C33 176.0(3) . .
C29 C30 C33 F19 127.6(4) . .
C31 C30 C33 F19 -56.6(5) . .
C29 C30 C33 F21 5.9(5) . .
C31 C30 C33 F21 -178.3(4) . .
C29 C30 C33 F20 -114.0(4) . .
C31 C30 C33 F20 61.8(5) . .
C29 C30 C31 C26 4.1(5) . .
C33 C30 C31 C26 -171.6(3) . .
C27 C26 C31 C30 -5.5(4) . .
B C26 C31 C30 172.7(3) . .
