#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:41:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178529 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/34/4063459.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_4063459
loop_
_publ_author_name
'Phillips, Andrew D.'
'Zava, Olivier'
'Scopelitti, Rosario'
'Nazarov, Alexey A.'
'Dyson, Paul J.'
_publ_contact_author_address
;Faculte des sciences de base
Institut de Chimie Moleculaire et Biologique
EPFL-BCH, CH-1015 Lausanne, Switzerland 
;
_publ_contact_author_email       paul.dyson@epfl.ch
_publ_contact_author_fax         '+41 21 69 39885'
_publ_contact_author_name        'Paul J. Dyson'
_publ_contact_author_phone       '+41 21 69 39854'
_publ_section_title
;
 Rational Design of Highly Cytotoxic η6-Arene
 β-Diketiminato−Ruthenium Complexes
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              417
_journal_paper_doi               10.1021/om900991b
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C49 H55 F3 N4 Ru'
_chemical_formula_sum            'C49 H55 F3 N4 Ru'
_chemical_formula_weight         858.04
_chemical_name_common            NacNacBzCF3RuNacNac
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.348(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6301(19)
_cell_length_b                   24.343(4)
_cell_length_c                   15.567(3)
_cell_measurement_reflns_used    105
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      17.934
_cell_measurement_theta_min      3.002
_cell_volume                     4305.2(13)
_computing_cell_refinement
'Dirax/lsq (Duisenberg A.J.M., Nonius B.V., 1989-2000)'
_computing_data_collection
'Collect (Hooft, R.W.W., 1998. Nonius B.V., 1997-2000)'
_computing_data_reduction        'EvalCCD (Hooft R.W.W., Nonius B.V., 1998)'
_computing_molecular_graphics
'Diamond 3.2 (Brandenburg, K., Crystal Impact GbR, 2009)'
_computing_structure_refinement
'SHELXL-97 (Sheldrick G.M., Bruker AXS, 1997)'
_computing_structure_solution
'SHELXS-97 (Sheldrick G.M., Bruker AXS, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector                 'Apex II 95mm CCD camera'
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker-Nonus KappaCCD with κ-goniostat'
_diffrn_measurement_method       'squential φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0880
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            65929
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.34
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 Bruker Nonius Area Dector Scaling and Absorption Correction
 SADABS 2.10 (Bruker, 2003)
 based on an algorithm described by
 R.H. Blessing, Acta Cryst. (1995), a51, 33-38
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.532
_exptl_crystal_size_mid          0.478
_exptl_crystal_size_min          0.408
_refine_diff_density_max         1.611
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.326
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         7475
_refine_ls_number_restraints     195
_refine_ls_restrained_S_all      1.309
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0761
_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)+(0.0000P)²+36.9942P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1861
_refine_ls_wR_factor_ref         0.1968
_reflns_number_gt                6127
_reflns_number_total             7475
_reflns_threshold_expression     I>2/s(I)
_cod_data_source_file            om900991b_si_001.cif
_cod_data_source_block           adp420
_cod_original_sg_symbol_H-M      'P 2 1 / n'
_cod_database_code               4063459
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
C1 C 0.8305(6) 0.1350(3) 0.4818(4) 0.0291(15) Uani 1 1 d . . .
C2 C 0.8845(7) 0.1603(3) 0.4196(5) 0.0351(17) Uani 1 1 d . . .
C3 C 0.9464(8) 0.1271(4) 0.3714(6) 0.050(2) Uani 1 1 d . . .
H3 H 0.9857 0.1436 0.3304 0.061 Uiso 1 1 calc R . .
C4 C 0.9510(9) 0.0712(4) 0.3826(6) 0.060(3) Uani 1 1 d . . .
H4 H 0.9929 0.0493 0.3491 0.072 Uiso 1 1 calc R . .
C5 C 0.8939(8) 0.0465(4) 0.4434(6) 0.051(2) Uani 1 1 d . . .
H5 H 0.8962 0.0077 0.4499 0.061 Uiso 1 1 calc R . .
C6 C 0.8345(7) 0.0779(3) 0.4939(5) 0.0383(18) Uani 1 1 d . . .
C7 C 0.8745(7) 0.2209(3) 0.4036(5) 0.0405(19) Uani 1 1 d . . .
H7A H 0.7995 0.2291 0.3633 0.061 Uiso 1 1 calc R . .
H7B H 0.9396 0.2334 0.3777 0.061 Uiso 1 1 calc R . .
H7C H 0.8777 0.2400 0.4595 0.061 Uiso 1 1 calc R . .
C8 C 0.7749(7) 0.0506(3) 0.5598(5) 0.0401(18) Uani 1 1 d . . .
H8A H 0.7916 0.0111 0.5616 0.060 Uiso 1 1 calc R . .
H8B H 0.6897 0.0564 0.5425 0.060 Uiso 1 1 calc R . .
H8C H 0.8046 0.0665 0.6182 0.060 Uiso 1 1 calc R . .
C9 C 0.6501(7) 0.1739(3) 0.4999(4) 0.0308(16) Uani 1 1 d . . .
C10 C 0.5983(7) 0.1514(3) 0.4083(5) 0.0397(19) Uani 1 1 d . . .
H10A H 0.6404 0.1672 0.3659 0.060 Uiso 1 1 calc R . .
H10B H 0.5148 0.1613 0.3914 0.060 Uiso 1 1 calc R . .
H10C H 0.6063 0.1113 0.4087 0.060 Uiso 1 1 calc R . .
C11 C 0.5717(6) 0.2010(3) 0.5413(4) 0.0299(15) Uani 1 1 d . . .
H11 H 0.4952 0.2077 0.5068 0.036 Uiso 1 1 calc R . .
C12 C 0.5933(7) 0.2193(3) 0.6284(5) 0.0348(17) Uani 1 1 d . . .
C13 C 0.4875(7) 0.2406(4) 0.6616(5) 0.044(2) Uani 1 1 d . . .
H13A H 0.4739 0.2170 0.7095 0.066 Uiso 1 1 calc R . .
H13B H 0.4177 0.2402 0.6135 0.066 Uiso 1 1 calc R . .
H13C H 0.5030 0.2783 0.6833 0.066 Uiso 1 1 calc R . .
C14 C 0.7010(6) 0.2298(3) 0.7743(5) 0.0365(18) Uani 1 1 d . . .
C15 C 0.6855(6) 0.1871(4) 0.8311(5) 0.0397(19) Uani 1 1 d . . .
C16 C 0.6911(7) 0.1984(5) 0.9194(5) 0.052(2) Uani 1 1 d . . .
H16 H 0.6817 0.1697 0.9585 0.063 Uiso 1 1 calc R . .
C17 C 0.7109(8) 0.2524(5) 0.9504(5) 0.062(3) Uani 1 1 d . . .
H17 H 0.7138 0.2602 1.0107 0.074 Uiso 1 1 calc R . .
C18 C 0.7261(8) 0.2943(4) 0.8942(6) 0.061(3) Uani 1 1 d . . .
H18 H 0.7403 0.3305 0.9166 0.073 Uiso 1 1 calc R . .
C19 C 0.7210(8) 0.2844(4) 0.8044(5) 0.048(2) Uani 1 1 d . . .
C20 C 0.6677(8) 0.1286(4) 0.7977(6) 0.049(2) Uani 1 1 d . . .
H20A H 0.7379 0.1164 0.7776 0.073 Uiso 1 1 calc R . .
H20B H 0.5992 0.1271 0.7485 0.073 Uiso 1 1 calc R . .
H20C H 0.6546 0.1046 0.8451 0.073 Uiso 1 1 calc R . .
C21 C 0.7329(10) 0.3303(4) 0.7430(6) 0.062(3) Uani 1 1 d . . .
H21A H 0.7755 0.3172 0.6990 0.093 Uiso 1 1 calc R . .
H21B H 0.7765 0.3607 0.7763 0.093 Uiso 1 1 calc R . .
H21C H 0.6545 0.3431 0.7134 0.093 Uiso 1 1 calc R . .
C22 C 1.0290(6) 0.1316(3) 0.7660(4) 0.0263(14) Uani 1 1 d . B .
H22 H 0.9924 0.0957 0.7762 0.032 Uiso 1 1 calc R . .
C23 C 0.9540(6) 0.1780(3) 0.7895(4) 0.0284(15) Uani 1 1 d . . .
H23 H 0.8937 0.1707 0.8206 0.034 Uiso 1 1 calc R . .
C24 C 0.9751(6) 0.2325(3) 0.7645(4) 0.0316(16) Uani 1 1 d . . .
H24 H 0.9630 0.2629 0.7998 0.038 Uiso 1 1 calc R . .
C25 C 1.0153(6) 0.2404(3) 0.6844(4) 0.0305(16) Uani 1 1 d . . .
C26 C 1.0354(6) 0.1930(3) 0.6355(4) 0.0283(15) Uani 1 1 d . . .
H26 H 1.0623 0.1969 0.5823 0.034 Uiso 1 1 calc R . .
C27 C 1.0149(6) 0.1405(3) 0.6671(4) 0.0285(15) Uani 1 1 d . . .
H27 H 0.9924 0.1108 0.6273 0.034 Uiso 1 1 calc R . .
C28 C 1.0432(8) 0.2968(3) 0.6535(5) 0.044(2) Uani 1 1 d . . .
C35 C 1.3008(9) 0.1125(4) 0.5865(6) 0.056(2) Uani 1 1 d . . .
C39 C 1.1558(6) 0.1337(3) 0.8222(5) 0.0342(17) Uani 1 1 d D . .
H39 H 1.1811 0.1728 0.8203 0.041 Uiso 1 1 calc R A 2
C40 C 1.1568(6) 0.1220(3) 0.9195(5) 0.0357(17) Uani 1 1 d . B .
N3 N 1.2201(6) 0.0671(3) 0.7350(5) 0.0250(18) Uani 0.752(6) 1 d P B 2
C29 C 1.3143(9) 0.0388(4) 0.7043(6) 0.0295(18) Uani 0.752(6) 1 d PU B 2
C30 C 1.3543(9) 0.0625(5) 0.6328(7) 0.032(2) Uani 0.752(6) 1 d PU B 2
C31 C 1.4465(11) 0.0376(6) 0.6051(7) 0.035(2) Uani 0.752(6) 1 d PU B 2
H31 H 1.4751 0.0533 0.5578 0.042 Uiso 0.752(6) 1 calc PR B 2
C32 C 1.4990(10) -0.0105(5) 0.6451(7) 0.035(2) Uani 0.752(6) 1 d PU B 2
H32 H 1.5640 -0.0266 0.6264 0.043 Uiso 0.752(6) 1 calc PR B 2
C33 C 1.4545(9) -0.0345(4) 0.7128(6) 0.034(2) Uani 0.752(6) 1 d PU B 2
H33 H 1.4880 -0.0677 0.7388 0.041 Uiso 0.752(6) 1 calc PR B 2
C34 C 1.3603(8) -0.0101(4) 0.7432(6) 0.0289(18) Uani 0.752(6) 1 d PU B 2
H35A H 1.3450 0.1235 0.5425 0.067 Uiso 0.75 1 d P B 2
H35B H 1.3017 0.1423 0.6289 0.067 Uiso 0.75 1 d P B 2
H35C H 1.2188 0.1046 0.5571 0.067 Uiso 0.75 1 d P B 2
C36 C 1.3110(9) -0.0380(4) 0.8135(7) 0.036(2) Uani 0.752(6) 1 d P B 2
H36A H 1.2735 -0.0107 0.8447 0.054 Uiso 0.752(6) 1 calc PR B 2
H36B H 1.3748 -0.0562 0.8552 0.054 Uiso 0.752(6) 1 calc PR B 2
H36C H 1.2527 -0.0654 0.7866 0.054 Uiso 0.752(6) 1 calc PR B 2
C37 C 1.2508(11) 0.1005(5) 0.7953(8) 0.030(3) Uani 0.752(6) 1 d P B 2
C38 C 1.3746(8) 0.1142(4) 0.8431(6) 0.033(2) Uani 0.752(6) 1 d P B 2
H38A H 1.4252 0.0820 0.8435 0.050 Uiso 0.752(6) 1 calc PR B 2
H38B H 1.3741 0.1249 0.9038 0.050 Uiso 0.752(6) 1 calc PR B 2
H38C H 1.4047 0.1447 0.8132 0.050 Uiso 0.752(6) 1 calc PR B 2
N3B N 1.323(2) 0.0923(11) 0.7573(16) 0.035(6) Uani 0.248(6) 1 d PD B 3
C29B C 1.391(2) 0.0551(10) 0.7194(17) 0.043(5) Uani 0.248(6) 1 d PGU B 3
C30B C 1.395(3) 0.0623(13) 0.6317(17) 0.045(6) Uani 0.248(6) 1 d PGU B 3
C31B C 1.470(3) 0.0298(16) 0.5941(13) 0.046(6) Uani 0.248(6) 1 d PGU B 3
H31B H 1.4730 0.0347 0.5341 0.055 Uiso 0.248(6) 1 calc PR B 3
C32B C 1.539(3) -0.0099(13) 0.6444(17) 0.046(6) Uani 0.248(6) 1 d PGU B 3
H32B H 1.5903 -0.0322 0.6187 0.055 Uiso 0.248(6) 1 calc PR B 3
C33B C 1.535(2) -0.0171(9) 0.7321(16) 0.045(5) Uani 0.248(6) 1 d PGU B 3
H33B H 1.5824 -0.0443 0.7664 0.054 Uiso 0.248(6) 1 calc PR B 3
C34B C 1.460(2) 0.0154(10) 0.7697(12) 0.045(5) Uani 0.248(6) 1 d PGU B 3
H35D H 1.3423 0.1381 0.5555 0.067 Uiso 0.25 1 d P B 3
H35E H 1.2726 0.1314 0.6331 0.067 Uiso 0.25 1 d P B 3
H35F H 1.2350 0.0957 0.5452 0.067 Uiso 0.25 1 d P B 3
C36B C 1.456(3) 0.0069(17) 0.866(2) 0.055(10) Uani 0.248(6) 1 d P B 3
H36D H 1.5172 -0.0196 0.8927 0.082 Uiso 0.248(6) 1 calc PR B 3
H36E H 1.3788 -0.0072 0.8702 0.082 Uiso 0.248(6) 1 calc PR B 3
H36F H 1.4708 0.0420 0.8975 0.082 Uiso 0.248(6) 1 calc PR B 3
C37B C 1.214(3) 0.0881(15) 0.779(4) 0.06(2) Uani 0.248(6) 1 d PDU B 3
C38B C 1.162(3) 0.0260(13) 0.747(2) 0.040(8) Uani 0.248(6) 1 d P B 3
H38D H 1.2241 0.0039 0.7301 0.060 Uiso 0.248(6) 1 calc PR B 3
H38E H 1.0955 0.0295 0.6968 0.060 Uiso 0.248(6) 1 calc PR B 3
H38F H 1.1358 0.0080 0.7958 0.060 Uiso 0.248(6) 1 calc PR B 3
N4 N 1.1474(9) 0.0744(4) 0.9434(6) 0.026(2) Uani 0.752(6) 1 d P B 4
C41 C 1.1626(10) 0.1732(4) 0.9820(7) 0.039(3) Uani 0.752(6) 1 d P B 4
H41A H 1.0979 0.1984 0.9581 0.059 Uiso 0.752(6) 1 calc PR B 4
H41B H 1.2379 0.1922 0.9861 0.059 Uiso 0.752(6) 1 calc PR B 4
H41C H 1.1556 0.1610 1.0406 0.059 Uiso 0.752(6) 1 calc PR B 4
C42 C 1.1408(11) 0.0593(4) 1.0322(7) 0.028(2) Uani 0.752(6) 1 d PU B 4
C43 C 1.2417(9) 0.0381(4) 1.0881(6) 0.0315(19) Uani 0.752(6) 1 d PU B 4
C44 C 1.2325(10) 0.0199(4) 1.1713(6) 0.0315(19) Uani 0.752(6) 1 d PU B 4
H44 H 1.3005 0.0067 1.2110 0.038 Uiso 0.752(6) 1 calc PR B 4
C45 C 1.1267(10) 0.0210(5) 1.1966(7) 0.034(2) Uani 0.752(6) 1 d PU B 4
H45 H 1.1218 0.0075 1.2530 0.041 Uiso 0.752(6) 1 calc PR B 4
C46 C 1.0272(9) 0.0414(4) 1.1412(6) 0.0315(19) Uani 0.752(6) 1 d PU B 4
H46 H 0.9545 0.0416 1.1597 0.038 Uiso 0.752(6) 1 calc PR B 4
C47 C 1.0325(9) 0.0620(4) 1.0570(7) 0.031(2) Uani 0.752(6) 1 d PU B 4
C48 C 1.3576(9) 0.0355(5) 1.0594(7) 0.039(2) Uani 0.752(6) 1 d P B 4
H48A H 1.3890 0.0728 1.0575 0.059 Uiso 0.752(6) 1 calc PR B 4
H48B H 1.3455 0.0190 1.0008 0.059 Uiso 0.752(6) 1 calc PR B 4
H48C H 1.4135 0.0132 1.1012 0.059 Uiso 0.752(6) 1 calc PR B 4
C49 C 0.9234(8) 0.0848(4) 0.9969(6) 0.034(2) Uani 0.752(6) 1 d P B 4
H49A H 0.9310 0.1247 0.9921 0.051 Uiso 0.752(6) 1 calc PR B 4
H49B H 0.8543 0.0763 1.0212 0.051 Uiso 0.752(6) 1 calc PR B 4
H49C H 0.9141 0.0681 0.9385 0.051 Uiso 0.752(6) 1 calc PR B 4
N4B N 1.085(3) 0.0781(15) 0.926(2) 0.037(8) Uani 0.248(6) 1 d P B 5
C41B C 1.262(3) 0.1414(15) 0.969(2) 0.047(8) Uani 0.248(6) 1 d PU B 5
H41D H 1.2859 0.1188 1.0224 0.071 Uiso 0.248(6) 1 calc PR B 5
H41E H 1.2526 0.1796 0.9864 0.071 Uiso 0.248(6) 1 calc PR B 5
H41F H 1.3234 0.1395 0.9348 0.071 Uiso 0.248(6) 1 calc PR B 5
C42B C 1.094(2) 0.0633(9) 1.0177(10) 0.026(9) Uani 0.248(6) 1 d PGU B 5
C43B C 1.169(2) 0.0213(9) 1.0561(13) 0.037(5) Uani 0.248(6) 1 d PGU B 5
C44B C 1.170(2) 0.0048(9) 1.1418(14) 0.038(5) Uani 0.248(6) 1 d PGU B 5
H44B H 1.2206 -0.0239 1.1680 0.046 Uiso 0.248(6) 1 calc PR B 5
C45B C 1.096(2) 0.0303(11) 1.1890(11) 0.038(5) Uani 0.248(6) 1 d PGU B 5
H45B H 1.0965 0.0191 1.2475 0.045 Uiso 0.248(6) 1 calc PR B 5
C46B C 1.021(2) 0.0723(10) 1.1506(13) 0.036(5) Uani 0.248(6) 1 d PGU B 5
H46B H 0.9710 0.0898 1.1829 0.043 Uiso 0.248(6) 1 calc PR B 5
C47B C 1.0205(19) 0.0888(9) 1.0650(13) 0.034(6) Uani 0.248(6) 1 d PGU B 5
C48B C 1.244(3) -0.0083(15) 1.003(2) 0.050(9) Uani 0.248(6) 1 d P B 5
H48D H 1.2963 -0.0342 1.0414 0.075 Uiso 0.248(6) 1 calc PR B 5
H48E H 1.2918 0.0185 0.9792 0.075 Uiso 0.248(6) 1 calc PR B 5
H48F H 1.1938 -0.0284 0.9551 0.075 Uiso 0.248(6) 1 calc PR B 5
C49B C 0.935(3) 0.1329(15) 1.019(2) 0.048(9) Uani 0.248(6) 1 d P B 5
H49D H 0.8997 0.1520 1.0627 0.072 Uiso 0.248(6) 1 calc PR B 5
H49E H 0.8723 0.1156 0.9751 0.072 Uiso 0.248(6) 1 calc PR B 5
H49F H 0.9772 0.1594 0.9900 0.072 Uiso 0.248(6) 1 calc PR B 5
N1 N 0.7654(5) 0.1678(2) 0.5339(3) 0.0264(12) Uani 1 1 d . . .
N2 N 0.6993(5) 0.2170(2) 0.6833(4) 0.0308(13) Uani 1 1 d . . .
Ru1 Ru 0.85686(5) 0.19450(2) 0.65410(4) 0.02494(17) Uani 1 1 d . . .
F1 F 1.1581(5) 0.3074(2) 0.6793(4) 0.0734(18) Uani 1 1 d . . .
F2 F 1.0165(5) 0.3026(2) 0.5668(3) 0.0555(13) Uani 1 1 d . . .
F3 F 0.9863(5) 0.33674(19) 0.6865(3) 0.0583(14) 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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
C6 C1 C2 121.4(7) . . ?
C6 C1 N1 118.3(6) . . ?
C2 C1 N1 120.3(6) . . ?
C3 C2 C1 118.1(7) . . ?
C3 C2 C7 120.7(7) . . ?
C1 C2 C7 121.1(7) . . ?
C4 C3 C2 121.0(8) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.0(8) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.8(8) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 118.5(8) . . ?
C5 C6 C8 120.1(7) . . ?
C1 C6 C8 121.4(7) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C11 124.7(6) . . ?
N1 C9 C10 119.4(6) . . ?
C11 C9 C10 115.8(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 C12 126.9(7) . . ?
C9 C11 H11 116.5 . . ?
C12 C11 H11 116.5 . . ?
N2 C12 C11 123.7(7) . . ?
N2 C12 C13 119.7(6) . . ?
C11 C12 C13 116.5(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 121.5(7) . . ?
C15 C14 N2 118.8(7) . . ?
C19 C14 N2 119.7(7) . . ?
C16 C15 C14 119.5(9) . . ?
C16 C15 C20 120.0(8) . . ?
C14 C15 C20 120.4(7) . . ?
C15 C16 C17 119.8(9) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.5(8) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 121.3(9) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C14 117.4(9) . . ?
C18 C19 C21 121.2(9) . . ?
C14 C19 C21 121.4(7) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 101.2(5) . . ?
C23 C22 C39 111.4(6) . . ?
C27 C22 C39 116.7(6) . . ?
C23 C22 H22 109.0 . . ?
C27 C22 H22 109.0 . . ?
C39 C22 H22 109.0 . . ?
C24 C23 C22 119.2(6) . . ?
C24 C23 Ru1 69.6(4) . . ?
C22 C23 Ru1 96.2(4) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
Ru1 C23 H23 103.8 . . ?
C23 C24 C25 118.2(7) . . ?
C23 C24 Ru1 72.6(4) . . ?
C25 C24 Ru1 68.8(4) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
Ru1 C24 H24 130.1 . . ?
C26 C25 C24 118.3(6) . . ?
C26 C25 C28 119.5(6) . . ?
C24 C25 C28 122.1(7) . . ?
C26 C25 Ru1 71.9(4) . . ?
C24 C25 Ru1 72.1(4) . . ?
C28 C25 Ru1 130.1(5) . . ?
C27 C26 C25 119.2(6) . . ?
C27 C26 Ru1 74.2(4) . . ?
C25 C26 Ru1 69.1(4) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
Ru1 C26 H26 128.4 . . ?
C26 C27 C22 119.3(6) . . ?
C26 C27 Ru1 68.4(4) . . ?
C22 C27 Ru1 94.8(4) . . ?
C26 C27 H27 120.3 . . ?
C22 C27 H27 120.3 . . ?
Ru1 C27 H27 106.4 . . ?
F2 C28 F1 106.6(7) . . ?
F2 C28 F3 106.5(7) . . ?
F1 C28 F3 106.8(7) . . ?
F2 C28 C25 113.6(6) . . ?
F1 C28 C25 110.5(7) . . ?
F3 C28 C25 112.3(7) . . ?
C30B C35 H35A 95.5 . . ?
C30B C35 H35B 110.0 . . ?
H35A C35 H35B 109.6 . . ?
C30B C35 H35C 122.2 . . ?
H35A C35 H35C 109.3 . . ?
H35B C35 H35C 109.1 . . ?
C30B C35 H35D 108.7 . . ?
H35B C35 H35D 85.6 . . ?
H35C C35 H35D 115.2 . . ?
C30B C35 H35E 108.9 . . ?
H35A C35 H35E 134.7 . . ?
H35C C35 H35E 89.5 . . ?
H35D C35 H35E 110.3 . . ?
C30B C35 H35F 108.7 . . ?
H35A C35 H35F 96.3 . . ?
H35B C35 H35F 130.3 . . ?
H35D C35 H35F 110.0 . . ?
H35E C35 H35F 110.3 . . ?
C37 C39 C40 108.9(7) . . ?
C37B C39 C40 113(2) . . ?
C37 C39 C22 119.6(8) . . ?
C37B C39 C22 101(2) . . ?
C40 C39 C22 110.9(6) . . ?
C37 C39 H39 105.4 . . ?
C37B C39 H39 120.9 . . ?
C40 C39 H39 105.4 . . ?
C22 C39 H39 105.4 . . ?
N4 C40 C41B 106.1(16) . . ?
N4B C40 C41B 135(2) . . ?
N4 C40 C39 119.3(8) . . ?
N4B C40 C39 109.8(14) . . ?
C41B C40 C39 107.9(15) . . ?
N4 C40 C41 123.8(8) . . ?
N4B C40 C41 121.3(15) . . ?
C41B C40 C41 57.9(16) . . ?
C39 C40 C41 116.8(7) . . ?
C37 N3 C29 116.4(9) . . ?
C34 C29 C30 122.1(9) . . ?
C34 C29 N3 120.5(8) . . ?
C30 C29 N3 117.4(8) . . ?
C31 C30 C29 118.3(9) . . ?
C30 C31 C32 121.4(10) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C33 C32 C31 119.1(10) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 121.1(9) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C29 C34 C33 117.9(9) . . ?
C29 C34 C36 122.2(9) . . ?
C33 C34 C36 119.9(9) . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 C39 117.1(11) . . ?
N3 C37 C38 127.7(10) . . ?
C39 C37 C38 115.1(10) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37B N3B C29B 133(2) . . ?
C30B C29B C34B 120.0 . . ?
C30B C29B N3B 118.3(18) . . ?
C34B C29B N3B 121.5(19) . . ?
C29B C30B C31B 120.0 . . ?
C29B C30B C35 109.9(16) . . ?
C31B C30B C35 130.1(16) . . ?
C30B C31B C32B 120.0 . . ?
C30B C31B H31B 120.0 . . ?
C32B C31B H31B 120.0 . . ?
C33B C32B C31B 120.0 . . ?
C33B C32B H32B 120.0 . . ?
C31B C32B H32B 120.0 . . ?
C32B C33B C34B 120.0 . . ?
C32B C33B H33B 120.0 . . ?
C34B C33B H33B 120.0 . . ?
C33B C34B C29B 120.0 . . ?
C33B C34B C36B 119.3(19) . . ?
C29B C34B C36B 120.7(19) . . ?
N3B C37B C39 125(3) . . ?
N3B C37B C38B 107(2) . . ?
C39 C37B C38B 128(2) . . ?
C40 N4 C42 123.6(9) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
C47 C42 C43 122.1(9) . . ?
C47 C42 N4 119.2(10) . . ?
C43 C42 N4 118.5(10) . . ?
C44 C43 C42 118.2(9) . . ?
C44 C43 C48 120.9(9) . . ?
C42 C43 C48 121.0(9) . . ?
C45 C44 C43 120.9(9) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 120.8(10) . . ?
C44 C45 H45 119.6 . . ?
C46 C45 H45 119.6 . . ?
C45 C46 C47 120.6(10) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C42 C47 C46 117.4(9) . . ?
C42 C47 C49 122.3(9) . . ?
C46 C47 C49 120.3(9) . . ?
C40 N4B C42B 110(3) . . ?
C40 C41B H41D 109.5 . . ?
C40 C41B H41E 109.5 . . ?
C40 C41B H41F 109.5 . . ?
C43B C42B C47B 120.0 . . ?
C43B C42B N4B 121(2) . . ?
C47B C42B N4B 119(2) . . ?
C44B C43B C42B 120.0 . . ?
C44B C43B C48B 120.0(18) . . ?
C42B C43B C48B 119.9(18) . . ?
C43B C44B C45B 120.0 . . ?
C43B C44B H44B 120.0 . . ?
C45B C44B H44B 120.0 . . ?
C46B C45B C44B 120.0 . . ?
C46B C45B H45B 120.0 . . ?
C44B C45B H45B 120.0 . . ?
C47B C46B C45B 120.0 . . ?
C47B C46B H46B 120.0 . . ?
C45B C46B H46B 120.0 . . ?
C46B C47B C42B 120.0 . . ?
C46B C47B C49B 121.3(18) . . ?
C42B C47B C49B 118.7(18) . . ?
C9 N1 C1 115.7(5) . . ?
C9 N1 Ru1 127.3(4) . . ?
C1 N1 Ru1 116.8(4) . . ?
C12 N2 C14 115.7(6) . . ?
C12 N2 Ru1 127.6(5) . . ?
C14 N2 Ru1 116.6(4) . . ?
N1 Ru1 N2 88.5(2) . . ?
N1 Ru1 C25 128.8(2) . . ?
N2 Ru1 C25 125.7(3) . . ?
N1 Ru1 C26 101.5(2) . . ?
N2 Ru1 C26 164.5(3) . . ?
C25 Ru1 C26 39.0(3) . . ?
N1 Ru1 C24 167.7(3) . . ?
N2 Ru1 C24 98.9(3) . . ?
C25 Ru1 C24 39.1(3) . . ?
C26 Ru1 C24 69.4(3) . . ?
N1 Ru1 C23 151.0(2) . . ?
N2 Ru1 C23 97.8(2) . . ?
C25 Ru1 C23 68.9(3) . . ?
C26 Ru1 C23 79.3(3) . . ?
C24 Ru1 C23 37.8(3) . . ?
N1 Ru1 C27 98.8(2) . . ?
N2 Ru1 C27 153.2(2) . . ?
C25 Ru1 C27 68.4(3) . . ?
C26 Ru1 C27 37.4(3) . . ?
C24 Ru1 C27 79.0(3) . . ?
C23 Ru1 C27 64.1(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.403(10) . ?
C1 C2 1.404(10) . ?
C1 N1 1.461(8) . ?
C2 C3 1.402(11) . ?
C2 C7 1.496(11) . ?
C3 C4 1.370(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(13) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(11) . ?
C5 H5 0.9500 . ?
C6 C8 1.510(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 N1 1.340(9) . ?
C9 C11 1.391(10) . ?
C9 C10 1.527(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.397(10) . ?
C11 H11 0.9500 . ?
C12 N2 1.343(9) . ?
C12 C13 1.524(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.402(12) . ?
C14 C19 1.412(12) . ?
C14 N2 1.446(9) . ?
C15 C16 1.388(10) . ?
C15 C20 1.515(12) . ?
C16 C17 1.402(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(15) . ?
C17 H17 0.9500 . ?
C18 C19 1.408(11) . ?
C18 H18 0.9500 . ?
C19 C21 1.496(14) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.520(9) . ?
C22 C27 1.529(9) . ?
C22 C39 1.546(10) . ?
C22 H22 1.0000 . ?
C23 C24 1.418(10) . ?
C23 Ru1 2.205(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.435(10) . ?
C24 Ru1 2.165(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.430(10) . ?
C25 C28 1.511(11) . ?
C25 Ru1 2.120(7) . ?
C26 C27 1.409(10) . ?
C26 Ru1 2.158(7) . ?
C26 H26 0.9500 . ?
C27 Ru1 2.234(7) . ?
C27 H27 0.9500 . ?
C28 F2 1.327(9) . ?
C28 F1 1.336(10) . ?
C28 F3 1.340(10) . ?
C35 C30B 1.69(2) . ?
C35 H35A 0.9781 . ?
C35 H35B 0.9799 . ?
C35 H35C 0.9843 . ?
C35 H35D 0.9773 . ?
C35 H35E 0.9733 . ?
C35 H35F 0.9766 . ?
C39 C37 1.501(13) . ?
C39 C37B 1.54(2) . ?
C39 C40 1.539(10) . ?
C39 H39 1.0000 . ?
C40 N4 1.229(12) . ?
C40 N4B 1.37(3) . ?
C40 C41B 1.39(3) . ?
C40 C41 1.574(12) . ?
N3 C37 1.235(15) . ?
N3 C29 1.459(12) . ?
C29 C34 1.390(13) . ?
C29 C30 1.418(14) . ?
C30 C31 1.380(15) . ?
C31 C32 1.404(15) . ?
C31 H31 0.9500 . ?
C32 C33 1.397(15) . ?
C32 H32 0.9500 . ?
C33 C34 1.413(13) . ?
C33 H33 0.9500 . ?
C34 C36 1.502(13) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.510(16) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N3B C37B 1.379(19) . ?
N3B C29B 1.41(3) . ?
C29B C30B 1.3900 . ?
C29B C34B 1.3900 . ?
C30B C31B 1.3900 . ?
C31B C32B 1.3900 . ?
C31B H31B 0.9500 . ?
C32B C33B 1.3900 . ?
C32B H32B 0.9500 . ?
C33B C34B 1.3900 . ?
C33B H33B 0.9500 . ?
C34B C36B 1.53(4) . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B C38B 1.66(4) . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
N4 C42 1.449(14) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C47 1.395(15) . ?
C42 C43 1.402(15) . ?
C43 C44 1.395(13) . ?
C43 C48 1.509(14) . ?
C44 C45 1.371(15) . ?
C44 H44 0.9500 . ?
C45 C46 1.379(14) . ?
C45 H45 0.9500 . ?
C46 C47 1.418(13) . ?
C46 H46 0.9500 . ?
C47 C49 1.512(14) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
N4B C42B 1.46(3) . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42B C43B 1.3900 . ?
C42B C47B 1.3900 . ?
C43B C44B 1.3900 . ?
C43B C48B 1.51(4) . ?
C44B C45B 1.3900 . ?
C44B H44B 0.9500 . ?
C45B C46B 1.3900 . ?
C45B H45B 0.9500 . ?
C46B C47B 1.3900 . ?
C46B H46B 0.9500 . ?
C47B C49B 1.54(4) . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49B H49D 0.9800 . ?
C49B H49E 0.9800 . ?
C49B H49F 0.9800 . ?
N1 Ru1 2.049(5) . ?
N2 Ru1 2.054(6) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -2.0(11) . . . . ?
N1 C1 C2 C3 179.8(7) . . . . ?
C6 C1 C2 C7 176.7(7) . . . . ?
N1 C1 C2 C7 -1.5(11) . . . . ?
C1 C2 C3 C4 2.0(13) . . . . ?
C7 C2 C3 C4 -176.7(9) . . . . ?
C2 C3 C4 C5 -0.4(15) . . . . ?
C3 C4 C5 C6 -1.3(15) . . . . ?
C4 C5 C6 C1 1.2(13) . . . . ?
C4 C5 C6 C8 -179.2(8) . . . . ?
C2 C1 C6 C5 0.5(11) . . . . ?
N1 C1 C6 C5 178.7(7) . . . . ?
C2 C1 C6 C8 -179.1(7) . . . . ?
N1 C1 C6 C8 -0.9(10) . . . . ?
N1 C9 C11 C12 -9.9(12) . . . . ?
C10 C9 C11 C12 171.7(7) . . . . ?
C9 C11 C12 N2 5.7(13) . . . . ?
C9 C11 C12 C13 -171.6(8) . . . . ?
C19 C14 C15 C16 -0.8(11) . . . . ?
N2 C14 C15 C16 177.7(7) . . . . ?
C19 C14 C15 C20 -178.2(7) . . . . ?
N2 C14 C15 C20 0.2(11) . . . . ?
C14 C15 C16 C17 0.8(12) . . . . ?
C20 C15 C16 C17 178.2(8) . . . . ?
C15 C16 C17 C18 -0.8(13) . . . . ?
C16 C17 C18 C19 0.7(14) . . . . ?
C17 C18 C19 C14 -0.7(13) . . . . ?
C17 C18 C19 C21 177.6(9) . . . . ?
C15 C14 C19 C18 0.7(12) . . . . ?
N2 C14 C19 C18 -177.7(7) . . . . ?
C15 C14 C19 C21 -177.6(8) . . . . ?
N2 C14 C19 C21 3.9(12) . . . . ?
C27 C22 C23 C24 -53.0(7) . . . . ?
C39 C22 C23 C24 71.8(8) . . . . ?
C27 C22 C23 Ru1 17.0(5) . . . . ?
C39 C22 C23 Ru1 141.8(5) . . . . ?
C22 C23 C24 C25 32.4(9) . . . . ?
Ru1 C23 C24 C25 -53.2(6) . . . . ?
C22 C23 C24 Ru1 85.6(6) . . . . ?
C23 C24 C25 C26 -1.9(10) . . . . ?
Ru1 C24 C25 C26 -57.0(6) . . . . ?
C23 C24 C25 C28 -178.3(7) . . . . ?
Ru1 C24 C25 C28 126.6(7) . . . . ?
C23 C24 C25 Ru1 55.1(6) . . . . ?
C24 C25 C26 C27 0.3(10) . . . . ?
C28 C25 C26 C27 176.8(7) . . . . ?
Ru1 C25 C26 C27 -56.9(6) . . . . ?
C24 C25 C26 Ru1 57.1(6) . . . . ?
C28 C25 C26 Ru1 -126.4(7) . . . . ?
C25 C26 C27 C22 -28.8(9) . . . . ?
Ru1 C26 C27 C22 -83.1(6) . . . . ?
C25 C26 C27 Ru1 54.4(6) . . . . ?
C23 C22 C27 C26 51.1(8) . . . . ?
C39 C22 C27 C26 -70.1(8) . . . . ?
C23 C22 C27 Ru1 -16.8(5) . . . . ?
C39 C22 C27 Ru1 -137.9(5) . . . . ?
C26 C25 C28 F2 38.5(10) . . . . ?
C24 C25 C28 F2 -145.1(7) . . . . ?
Ru1 C25 C28 F2 -52.0(10) . . . . ?
C26 C25 C28 F1 -81.3(9) . . . . ?
C24 C25 C28 F1 95.1(9) . . . . ?
Ru1 C25 C28 F1 -171.8(5) . . . . ?
C26 C25 C28 F3 159.6(7) . . . . ?
C24 C25 C28 F3 -24.0(10) . . . . ?
Ru1 C25 C28 F3 69.0(8) . . . . ?
C23 C22 C39 C37 -165.4(7) . . . . ?
C27 C22 C39 C37 -49.8(10) . . . . ?
C23 C22 C39 C37B -174(2) . . . . ?
C27 C22 C39 C37B -58(2) . . . . ?
C23 C22 C39 C40 66.5(8) . . . . ?
C27 C22 C39 C40 -177.9(6) . . . . ?
C37 C39 C40 N4 -55.8(11) . . . . ?
C37B C39 C40 N4 -34.3(19) . . . . ?
C22 C39 C40 N4 77.9(10) . . . . ?
C37 C39 C40 N4B -89.1(19) . . . . ?
C37B C39 C40 N4B -68(2) . . . . ?
C22 C39 C40 N4B 44.6(18) . . . . ?
C37 C39 C40 C41B 65.3(19) . . . . ?
C37B C39 C40 C41B 87(2) . . . . ?
C22 C39 C40 C41B -161.1(17) . . . . ?
C37 C39 C40 C41 127.8(9) . . . . ?
C37B C39 C40 C41 149.2(17) . . . . ?
C22 C39 C40 C41 -98.6(8) . . . . ?
C37 N3 C29 C34 88.8(11) . . . . ?
C37 N3 C29 C30 -92.3(11) . . . . ?
C34 C29 C30 C31 -3.7(15) . . . . ?
N3 C29 C30 C31 177.5(9) . . . . ?
C29 C30 C31 C32 0.8(16) . . . . ?
C30 C31 C32 C33 2.0(16) . . . . ?
C31 C32 C33 C34 -2.0(15) . . . . ?
C30 C29 C34 C33 3.7(15) . . . . ?
N3 C29 C34 C33 -177.6(8) . . . . ?
C30 C29 C34 C36 -174.5(10) . . . . ?
N3 C29 C34 C36 4.2(14) . . . . ?
C32 C33 C34 C29 -0.7(15) . . . . ?
C32 C33 C34 C36 177.5(10) . . . . ?
C29 N3 C37 C39 174.6(8) . . . . ?
C29 N3 C37 C38 -2.1(15) . . . . ?
C37B C39 C37 N3 14(7) . . . . ?
C40 C39 C37 N3 119.8(9) . . . . ?
C22 C39 C37 N3 -9.2(13) . . . . ?
C37B C39 C37 C38 -168(8) . . . . ?
C40 C39 C37 C38 -63.0(11) . . . . ?
C22 C39 C37 C38 168.0(7) . . . . ?
C37B N3B C29B C30B 104(5) . . . . ?
C37B N3B C29B C34B -82(5) . . . . ?
C34B C29B C30B C31B 0.0 . . . . ?
N3B C29B C30B C31B 174(3) . . . . ?
C34B C29B C30B C35 179(2) . . . . ?
N3B C29B C30B C35 -7(2) . . . . ?
C29B C30B C31B C32B 0.0 . . . . ?
C35 C30B C31B C32B -179(3) . . . . ?
C30B C31B C32B C33B 0.0 . . . . ?
C31B C32B C33B C34B 0.0 . . . . ?
C32B C33B C34B C29B 0.0 . . . . ?
C32B C33B C34B C36B 180(3) . . . . ?
C30B C29B C34B C33B 0.0 . . . . ?
N3B C29B C34B C33B -174(3) . . . . ?
C30B C29B C34B C36B -180(3) . . . . ?
N3B C29B C34B C36B 6(3) . . . . ?
C29B N3B C37B C39 178(3) . . . . ?
C29B N3B C37B C38B -2(6) . . . . ?
C37 C39 C37B N3B -24(3) . . . . ?
C40 C39 C37B N3B -106(5) . . . . ?
C22 C39 C37B N3B 135(5) . . . . ?
C37 C39 C37B C38B 157(12) . . . . ?
C40 C39 C37B C38B 74(5) . . . . ?
C22 C39 C37B C38B -44(5) . . . . ?
N4B C40 N4 C42 -96(3) . . . . ?
C41B C40 N4 C42 62(2) . . . . ?
C39 C40 N4 C42 -176.4(9) . . . . ?
C41 C40 N4 C42 -0.2(16) . . . . ?
C40 N4 C42 C47 83.2(14) . . . . ?
C40 N4 C42 C43 -102.2(13) . . . . ?
C47 C42 C43 C44 -1.0(15) . . . . ?
N4 C42 C43 C44 -175.4(9) . . . . ?
C47 C42 C43 C48 179.8(10) . . . . ?
N4 C42 C43 C48 5.4(15) . . . . ?
C42 C43 C44 C45 2.4(15) . . . . ?
C48 C43 C44 C45 -178.4(11) . . . . ?
C43 C44 C45 C46 -1.8(18) . . . . ?
C44 C45 C46 C47 -0.3(19) . . . . ?
C43 C42 C47 C46 -1.0(15) . . . . ?
N4 C42 C47 C46 173.4(9) . . . . ?
C43 C42 C47 C49 -179.8(10) . . . . ?
N4 C42 C47 C49 -5.4(16) . . . . ?
C45 C46 C47 C42 1.7(16) . . . . ?
C45 C46 C47 C49 -179.5(11) . . . . ?
N4 C40 N4B C42B 60(3) . . . . ?
C41B C40 N4B C42B 30(4) . . . . ?
C39 C40 N4B C42B 174.5(18) . . . . ?
C41 C40 N4B C42B -44(3) . . . . ?
C40 N4B C42B C43B -97(3) . . . . ?
C40 N4B C42B C47B 88(3) . . . . ?
C47B C42B C43B C44B 0.0 . . . . ?
N4B C42B C43B C44B -175(3) . . . . ?
C47B C42B C43B C48B 177(3) . . . . ?
N4B C42B C43B C48B 2(3) . . . . ?
C42B C43B C44B C45B 0.0 . . . . ?
C48B C43B C44B C45B -177(3) . . . . ?
C43B C44B C45B C46B 0.0 . . . . ?
C44B C45B C46B C47B 0.0 . . . . ?
C45B C46B C47B C42B 0.0 . . . . ?
C45B C46B C47B C49B 177(3) . . . . ?
C43B C42B C47B C46B 0.0 . . . . ?
N4B C42B C47B C46B 175(3) . . . . ?
C43B C42B C47B C49B -177(3) . . . . ?
N4B C42B C47B C49B -2(3) . . . . ?
C11 C9 N1 C1 176.3(7) . . . . ?
C10 C9 N1 C1 -5.4(9) . . . . ?
C11 C9 N1 Ru1 1.2(10) . . . . ?
C10 C9 N1 Ru1 179.5(5) . . . . ?
C6 C1 N1 C9 -87.0(8) . . . . ?
C2 C1 N1 C9 91.3(8) . . . . ?
C6 C1 N1 Ru1 88.7(7) . . . . ?
C2 C1 N1 Ru1 -93.1(7) . . . . ?
C11 C12 N2 C14 -170.7(7) . . . . ?
C13 C12 N2 C14 6.5(10) . . . . ?
C11 C12 N2 Ru1 6.7(11) . . . . ?
C13 C12 N2 Ru1 -176.1(6) . . . . ?
C15 C14 N2 C12 90.0(8) . . . . ?
C19 C14 N2 C12 -91.5(9) . . . . ?
C15 C14 N2 Ru1 -87.7(7) . . . . ?
C19 C14 N2 Ru1 90.8(7) . . . . ?
C9 N1 Ru1 N2 6.7(6) . . . . ?
C1 N1 Ru1 N2 -168.3(5) . . . . ?
C9 N1 Ru1 C25 -130.0(6) . . . . ?
C1 N1 Ru1 C25 55.0(6) . . . . ?
C9 N1 Ru1 C26 -161.3(6) . . . . ?
C1 N1 Ru1 C26 23.6(5) . . . . ?
C9 N1 Ru1 C24 -120.8(12) . . . . ?
C1 N1 Ru1 C24 64.2(13) . . . . ?
C9 N1 Ru1 C23 110.1(7) . . . . ?
C1 N1 Ru1 C23 -64.9(7) . . . . ?
C9 N1 Ru1 C27 160.8(6) . . . . ?
C1 N1 Ru1 C27 -14.3(5) . . . . ?
C12 N2 Ru1 N1 -10.6(6) . . . . ?
C14 N2 Ru1 N1 166.8(6) . . . . ?
C12 N2 Ru1 C25 128.3(6) . . . . ?
C14 N2 Ru1 C25 -54.3(6) . . . . ?
C12 N2 Ru1 C26 119.9(9) . . . . ?
C14 N2 Ru1 C26 -62.7(11) . . . . ?
C12 N2 Ru1 C24 159.6(6) . . . . ?
C14 N2 Ru1 C24 -23.0(6) . . . . ?
C12 N2 Ru1 C23 -162.1(6) . . . . ?
C14 N2 Ru1 C23 15.2(6) . . . . ?
C12 N2 Ru1 C27 -117.1(7) . . . . ?
C14 N2 Ru1 C27 60.3(8) . . . . ?
C26 C25 Ru1 N1 -54.0(5) . . . . ?
C24 C25 Ru1 N1 176.9(4) . . . . ?
C28 C25 Ru1 N1 59.7(8) . . . . ?
C26 C25 Ru1 N2 -176.5(4) . . . . ?
C24 C25 Ru1 N2 54.5(5) . . . . ?
C28 C25 Ru1 N2 -62.8(7) . . . . ?
C24 C25 Ru1 C26 -129.1(6) . . . . ?
C28 C25 Ru1 C26 113.7(8) . . . . ?
C26 C25 Ru1 C24 129.1(6) . . . . ?
C28 C25 Ru1 C24 -117.2(9) . . . . ?
C26 C25 Ru1 C23 99.2(4) . . . . ?
C24 C25 Ru1 C23 -29.9(4) . . . . ?
C28 C25 Ru1 C23 -147.1(7) . . . . ?
C26 C25 Ru1 C27 29.7(4) . . . . ?
C24 C25 Ru1 C27 -99.3(4) . . . . ?
C28 C25 Ru1 C27 143.4(7) . . . . ?
C27 C26 Ru1 N1 -89.5(4) . . . . ?
C25 C26 Ru1 N1 139.9(4) . . . . ?
C27 C26 Ru1 N2 141.4(8) . . . . ?
C25 C26 Ru1 N2 10.8(11) . . . . ?
C27 C26 Ru1 C25 130.6(6) . . . . ?
C27 C26 Ru1 C24 99.0(4) . . . . ?
C25 C26 Ru1 C24 -31.6(4) . . . . ?
C27 C26 Ru1 C23 61.0(4) . . . . ?
C25 C26 Ru1 C23 -69.6(4) . . . . ?
C25 C26 Ru1 C27 -130.6(6) . . . . ?
C23 C24 Ru1 N1 -142.2(11) . . . . ?
C25 C24 Ru1 N1 -11.4(14) . . . . ?
C23 C24 Ru1 N2 91.2(4) . . . . ?
C25 C24 Ru1 N2 -138.0(4) . . . . ?
C23 C24 Ru1 C25 -130.8(6) . . . . ?
C23 C24 Ru1 C26 -99.3(5) . . . . ?
C25 C24 Ru1 C26 31.5(4) . . . . ?
C25 C24 Ru1 C23 130.8(6) . . . . ?
C23 C24 Ru1 C27 -61.6(4) . . . . ?
C25 C24 Ru1 C27 69.2(4) . . . . ?
C24 C23 Ru1 N1 164.4(5) . . . . ?
C22 C23 Ru1 N1 45.6(7) . . . . ?
C24 C23 Ru1 N2 -94.6(4) . . . . ?
C22 C23 Ru1 N2 146.6(4) . . . . ?
C24 C23 Ru1 C25 30.8(4) . . . . ?
C22 C23 Ru1 C25 -88.1(5) . . . . ?
C24 C23 Ru1 C26 70.0(4) . . . . ?
C22 C23 Ru1 C26 -48.8(4) . . . . ?
C22 C23 Ru1 C24 -118.9(6) . . . . ?
C24 C23 Ru1 C27 106.2(5) . . . . ?
C22 C23 Ru1 C27 -12.6(4) . . . . ?
C26 C27 Ru1 N1 97.4(4) . . . . ?
C22 C27 Ru1 N1 -142.8(4) . . . . ?
C26 C27 Ru1 N2 -158.4(5) . . . . ?
C22 C27 Ru1 N2 -38.7(7) . . . . ?
C26 C27 Ru1 C25 -31.0(4) . . . . ?
C22 C27 Ru1 C25 88.8(4) . . . . ?
C22 C27 Ru1 C26 119.7(6) . . . . ?
C26 C27 Ru1 C24 -70.3(4) . . . . ?
C22 C27 Ru1 C24 49.4(4) . . . . ?
C26 C27 Ru1 C23 -107.2(4) . . . . ?
C22 C27 Ru1 C23 12.5(4) . . . . ?
