#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:17:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179239 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/59/4315953.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_4315953
loop_
_publ_author_name
'Manuel Jiménez-Tenorio'
'M. Carmen Puerta'
'Pedro Valerga'
'Salvador Moncho'
'Gregori Ujaque'
'Agustí Lledós'
_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
;
 Proton-Transfer Reactions to Half-Sandwich Ruthenium Trihydride Complexes
 Bearing Hemilabile P,N Ligands: Experimental and Density Functional
 Theory Studies
;
_journal_issue                   13
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6035
_journal_page_last               6057
_journal_paper_doi               10.1021/ic100710d
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C32 H12 B F24, C26 H39 N P Ru'
_chemical_formula_sum            'C58 H51 B F24 N P Ru'
_chemical_formula_weight         1360.85
_chemical_name_systematic
'(Dihydrogen)-{κ² N,P-2-[(diisopropylphosphanyl)-methyl]-quinoline}-(pentahapto-pentamethyl-cyclopentadienyl)-ruthenium (II) 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 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 107.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.381(4)
_cell_length_b                   12.780(3)
_cell_length_c                   23.367(5)
_cell_measurement_reflns_used    3448
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.570
_cell_measurement_theta_min      2.416
_cell_volume                     5817(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 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0825
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35587
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.82
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker SMART APEX'
_diffrn_standards_decay_%        -0.0178
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            'yellow greenish'
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         10028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0621
_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)+(0.0565P)²+4.0588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1348
_reflns_number_gt                7223
_reflns_number_total             10028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic100710d_si_002_5.cif
_cod_data_source_block           pv0926
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4315953
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.733844(19) 0.30051(3) 0.511328(16) 0.02521(12) Uani 1 1 d . . .
H1 H 0.782(2) 0.270(4) 0.466(2) 0.038 Uiso 1 1 d . . .
H2 H 0.751(2) 0.278(4) 0.447(2) 0.038 Uiso 1 1 d . . .
P1 P 0.64916(6) 0.17806(9) 0.47784(5) 0.0245(3) Uani 1 1 d . . .
N1 N 0.7766(2) 0.1669(3) 0.56749(16) 0.0298(9) Uani 1 1 d . . .
C1 C 0.7747(3) 0.4134(3) 0.5862(2) 0.0323(12) Uani 1 1 d . . .
C2 C 0.7016(3) 0.4039(3) 0.5724(2) 0.0335(12) Uani 1 1 d . . .
C3 C 0.6731(3) 0.4426(3) 0.5125(2) 0.0356(12) Uani 1 1 d . . .
C4 C 0.7273(3) 0.4670(4) 0.4890(2) 0.0363(13) Uani 1 1 d . . .
C5 C 0.7905(3) 0.4512(3) 0.5360(2) 0.0345(12) Uani 1 1 d . . .
C6 C 0.8237(3) 0.3909(4) 0.6468(2) 0.0638(19) Uani 1 1 d . . .
H6A H 0.8700 0.3811 0.6432 0.096 Uiso 1 1 calc R . .
H6B H 0.8093 0.3271 0.6631 0.096 Uiso 1 1 calc R . .
H6C H 0.8238 0.4497 0.6737 0.096 Uiso 1 1 calc R . .
C7 C 0.6622(4) 0.3812(4) 0.6157(3) 0.065(2) Uani 1 1 d . . .
H7A H 0.6889 0.3336 0.6468 0.098 Uiso 1 1 calc R . .
H7B H 0.6183 0.3484 0.5945 0.098 Uiso 1 1 calc R . .
H7C H 0.6537 0.4466 0.6342 0.098 Uiso 1 1 calc R . .
C8 C 0.5985(3) 0.4651(4) 0.4819(3) 0.0639(19) Uani 1 1 d . . .
H8A H 0.5898 0.5400 0.4847 0.096 Uiso 1 1 calc R . .
H8B H 0.5700 0.4252 0.5014 0.096 Uiso 1 1 calc R . .
H8C H 0.5872 0.4447 0.4397 0.096 Uiso 1 1 calc R . .
C9 C 0.7210(4) 0.5165(4) 0.4296(3) 0.071(2) Uani 1 1 d . . .
H9A H 0.6773 0.4958 0.4009 0.106 Uiso 1 1 calc R . .
H9B H 0.7590 0.4932 0.4150 0.106 Uiso 1 1 calc R . .
H9C H 0.7225 0.5928 0.4339 0.106 Uiso 1 1 calc R . .
C10 C 0.8599(3) 0.4808(5) 0.5306(3) 0.072(2) Uani 1 1 d . . .
H10A H 0.8657 0.5568 0.5343 0.109 Uiso 1 1 calc R . .
H10B H 0.8635 0.4583 0.4915 0.109 Uiso 1 1 calc R . .
H10C H 0.8958 0.4464 0.5624 0.109 Uiso 1 1 calc R . .
C11 C 0.7333(3) 0.1026(3) 0.5829(2) 0.0321(12) Uani 1 1 d . . .
C12 C 0.7559(3) 0.0243(4) 0.6270(2) 0.0433(14) Uani 1 1 d . . .
H12 H 0.7235 -0.0187 0.6380 0.052 Uiso 1 1 calc R . .
C13 C 0.8242(3) 0.0112(4) 0.6536(2) 0.0513(16) Uani 1 1 d . . .
H13 H 0.8395 -0.0399 0.6842 0.062 Uiso 1 1 calc R . .
C14 C 0.8718(3) 0.0717(4) 0.6367(2) 0.0452(15) Uani 1 1 d . . .
C15 C 0.9435(3) 0.0580(5) 0.6599(3) 0.063(2) Uani 1 1 d . . .
H15 H 0.9609 0.0068 0.6901 0.075 Uiso 1 1 calc R . .
C16 C 0.9878(4) 0.1153(6) 0.6404(3) 0.067(2) Uani 1 1 d . . .
H16 H 1.0358 0.1038 0.6561 0.080 Uiso 1 1 calc R . .
C17 C 0.9631(3) 0.1919(5) 0.5970(3) 0.0563(16) Uani 1 1 d . . .
H17 H 0.9947 0.2331 0.5838 0.068 Uiso 1 1 calc R . .
C18 C 0.8944(3) 0.2090(4) 0.5730(2) 0.0434(14) Uani 1 1 d . . .
H18 H 0.8786 0.2610 0.5431 0.052 Uiso 1 1 calc R . .
C19 C 0.8471(3) 0.1502(4) 0.5922(2) 0.0365(13) Uani 1 1 d . . .
C20 C 0.6581(3) 0.1116(4) 0.5496(2) 0.0340(12) Uani 1 1 d . . .
H20A H 0.6343 0.1522 0.5737 0.041 Uiso 1 1 calc R . .
H20B H 0.6372 0.0411 0.5424 0.041 Uiso 1 1 calc R . .
C21 C 0.5564(2) 0.2071(3) 0.4509(2) 0.0310(11) Uani 1 1 d . . .
H21 H 0.5472 0.2628 0.4776 0.037 Uiso 1 1 calc R . .
C22 C 0.5117(3) 0.1132(4) 0.4552(3) 0.0483(15) Uani 1 1 d . . .
H22A H 0.4632 0.1325 0.4396 0.072 Uiso 1 1 calc R . .
H22B H 0.5217 0.0918 0.4972 0.072 Uiso 1 1 calc R . .
H22C H 0.5216 0.0550 0.4317 0.072 Uiso 1 1 calc R . .
C23 C 0.5348(2) 0.2511(4) 0.3874(2) 0.0407(13) Uani 1 1 d . . .
H23A H 0.5324 0.1942 0.3587 0.061 Uiso 1 1 calc R . .
H23B H 0.5686 0.3030 0.3834 0.061 Uiso 1 1 calc R . .
H23C H 0.4897 0.2843 0.3793 0.061 Uiso 1 1 calc R . .
C24 C 0.6618(2) 0.0757(3) 0.4258(2) 0.0265(11) Uani 1 1 d . . .
H24 H 0.6181 0.0347 0.4124 0.032 Uiso 1 1 calc R . .
C25 C 0.6744(3) 0.1211(4) 0.3697(2) 0.0392(13) Uani 1 1 d . . .
H25A H 0.7189 0.1570 0.3806 0.059 Uiso 1 1 calc R . .
H25B H 0.6380 0.1711 0.3511 0.059 Uiso 1 1 calc R . .
H25C H 0.6746 0.0646 0.3414 0.059 Uiso 1 1 calc R . .
C26 C 0.7186(3) -0.0014(4) 0.4552(2) 0.0351(12) Uani 1 1 d . . .
H26A H 0.7224 -0.0540 0.4258 0.053 Uiso 1 1 calc R . .
H26B H 0.7078 -0.0360 0.4887 0.053 Uiso 1 1 calc R . .
H26C H 0.7623 0.0362 0.4700 0.053 Uiso 1 1 calc R . .
F1 F 0.0802(2) 0.2549(3) -0.00727(13) 0.0792(12) Uani 1 1 d . . .
F2 F 0.13995(17) 0.3632(3) -0.03746(13) 0.0630(10) Uani 1 1 d . . .
F3 F 0.04188(17) 0.4067(3) -0.03489(14) 0.0739(11) Uani 1 1 d . . .
F4 F 0.1269(2) 0.7046(2) 0.10478(15) 0.0710(11) Uani 1 1 d . . .
F5 F 0.07394(17) 0.6418(2) 0.16196(18) 0.0711(11) Uani 1 1 d . . .
F6 F 0.18001(17) 0.6720(2) 0.19502(15) 0.0599(9) Uani 1 1 d . . .
F7 F 0.34216(13) 0.15940(19) 0.44538(11) 0.0319(6) Uani 1 1 d . . .
F8 F 0.38359(13) 0.3122(2) 0.44346(11) 0.0366(7) Uani 1 1 d . . .
F9 F 0.30700(14) 0.2861(2) 0.48870(11) 0.0426(7) Uani 1 1 d . . .
F10A F 0.0657(2) 0.3158(6) 0.3767(2) 0.0557(16) Uani 0.799(8) 1 d P A 1
F11A F 0.0530(2) 0.4097(4) 0.2980(2) 0.0461(14) Uani 0.799(8) 1 d P A 1
F12A F 0.0400(2) 0.2458(4) 0.2900(3) 0.0646(19) Uani 0.799(8) 1 d P A 1
F13 F 0.43460(13) 0.18459(18) 0.09956(11) 0.0336(7) Uani 1 1 d . . .
F14 F 0.52175(13) 0.2842(2) 0.13306(12) 0.0373(7) Uani 1 1 d . . .
F15 F 0.43292(14) 0.3409(2) 0.06645(11) 0.0359(7) Uani 1 1 d . . .
F16A F 0.4797(3) 0.4994(4) 0.3408(3) 0.0638(17) Uani 0.863(6) 1 d P B 1
F17A F 0.4202(2) 0.6101(2) 0.27985(15) 0.0399(11) Uani 0.863(6) 1 d P B 1
F18A F 0.5160(2) 0.5672(4) 0.2704(2) 0.078(2) Uani 0.863(6) 1 d P B 1
F19 F 0.37619(14) -0.0600(2) 0.30108(13) 0.0452(8) Uani 1 1 d . . .
F20 F 0.31208(16) -0.1882(2) 0.26240(19) 0.0796(12) Uani 1 1 d . . .
F21 F 0.37382(16) -0.1149(2) 0.21464(14) 0.0592(9) Uani 1 1 d . . .
F22 F 0.07566(15) -0.1152(2) 0.17140(18) 0.0667(11) Uani 1 1 d . . .
F23 F 0.0700(2) -0.0366(5) 0.09194(17) 0.126(2) Uani 1 1 d . . .
F24 F 0.04152(14) 0.0398(2) 0.16041(19) 0.0749(12) Uani 1 1 d . . .
F10B F 0.0523(8) 0.2240(16) 0.3323(9) 0.0557(16) Uani 0.201(8) 1 d P A 2
F11B F 0.0757(11) 0.3687(17) 0.3796(10) 0.0461(14) Uani 0.201(8) 1 d P A 2
F12B F 0.0389(11) 0.365(2) 0.2833(12) 0.0646(19) Uani 0.201(8) 1 d P A 2
F16B F 0.5375(15) 0.503(2) 0.3084(12) 0.0638(17) Uani 0.137(6) 1 d P B 2
F17B F 0.4577(18) 0.525(3) 0.3394(19) 0.0399(11) Uani 0.137(6) 1 d P B 2
F18B F 0.4564(17) 0.612(3) 0.2688(15) 0.078(2) Uani 0.137(6) 1 d P B 2
C27 C 0.2011(2) 0.3571(3) 0.15870(19) 0.0199(10) Uani 1 1 d . . .
C28 C 0.1701(2) 0.3269(3) 0.09978(19) 0.0207(10) Uani 1 1 d . . .
H28 H 0.1785 0.2582 0.0880 0.025 Uiso 1 1 calc R . .
C29 C 0.1279(2) 0.3919(3) 0.0577(2) 0.0233(10) Uani 1 1 d . . .
C30 C 0.1148(2) 0.4935(3) 0.0728(2) 0.0258(11) Uani 1 1 d . . .
H30 H 0.0851 0.5382 0.0442 0.031 Uiso 1 1 calc R . .
C31 C 0.1459(2) 0.5278(3) 0.1306(2) 0.0231(10) Uani 1 1 d . . .
C32 C 0.1875(2) 0.4609(3) 0.1725(2) 0.0205(10) Uani 1 1 d . . .
H32 H 0.2078 0.4859 0.2121 0.025 Uiso 1 1 calc R . .
C33 C 0.0969(3) 0.3542(4) -0.0046(2) 0.0321(12) Uani 1 1 d . . .
C34 C 0.1313(3) 0.6349(4) 0.1483(2) 0.0318(12) Uani 1 1 d . . .
C35 C 0.2377(2) 0.2987(3) 0.27435(18) 0.0190(9) Uani 1 1 d . . .
C36 C 0.2868(2) 0.2844(3) 0.32961(19) 0.0223(10) Uani 1 1 d . . .
H36 H 0.3334 0.2751 0.3308 0.027 Uiso 1 1 calc R . .
C37 C 0.2698(2) 0.2831(3) 0.38324(19) 0.0218(10) Uani 1 1 d . . .
C38 C 0.2027(2) 0.2955(3) 0.38355(19) 0.0242(10) Uani 1 1 d . . .
H38 H 0.1910 0.2949 0.4200 0.029 Uiso 1 1 calc R . .
C39 C 0.1529(2) 0.3087(3) 0.32898(19) 0.0241(10) Uani 1 1 d . A .
C40 C 0.1703(2) 0.3115(3) 0.27617(19) 0.0201(9) Uani 1 1 d . . .
H40 H 0.1351 0.3225 0.2397 0.024 Uiso 1 1 calc R . .
C41 C 0.3250(2) 0.2612(4) 0.4396(2) 0.0286(11) Uani 1 1 d . . .
C42 C 0.0788(3) 0.3196(4) 0.3255(2) 0.0365(13) Uani 1 1 d . . .
C43 C 0.3310(2) 0.3218(3) 0.21086(18) 0.0179(9) Uani 1 1 d . . .
C44 C 0.3620(2) 0.2828(3) 0.16851(18) 0.0193(10) Uani 1 1 d . . .
H44 H 0.3398 0.2283 0.1423 0.023 Uiso 1 1 calc R . .
C45 C 0.4239(2) 0.3216(3) 0.16405(18) 0.0184(9) Uani 1 1 d . . .
C46 C 0.4574(2) 0.4006(3) 0.20131(19) 0.0230(10) Uani 1 1 d . . .
H46 H 0.4999 0.4271 0.1984 0.028 Uiso 1 1 calc R . .
C47 C 0.4282(2) 0.4409(3) 0.2432(2) 0.0254(11) Uani 1 1 d . B .
C48 C 0.3661(2) 0.4015(3) 0.24714(19) 0.0217(10) Uani 1 1 d . . .
H48 H 0.3469 0.4307 0.2760 0.026 Uiso 1 1 calc R . .
C49 C 0.4530(2) 0.2822(3) 0.1163(2) 0.0231(10) Uani 1 1 d . . .
C50 C 0.4621(2) 0.5275(4) 0.2834(2) 0.0338(12) Uani 1 1 d . . .
C51 C 0.2402(2) 0.1593(3) 0.19844(17) 0.0173(9) Uani 1 1 d . . .
C52 C 0.2913(2) 0.0840(3) 0.22146(18) 0.0195(10) Uani 1 1 d . . .
H52 H 0.3376 0.1065 0.2369 0.023 Uiso 1 1 calc R . .
C53 C 0.2769(2) -0.0220(3) 0.2226(2) 0.0248(10) Uani 1 1 d . . .
C54 C 0.2101(2) -0.0584(3) 0.19912(19) 0.0240(10) Uani 1 1 d . . .
H54 H 0.2000 -0.1309 0.1997 0.029 Uiso 1 1 calc R . .
C55 C 0.1589(2) 0.0132(3) 0.1750(2) 0.0243(10) Uani 1 1 d . . .
C56 C 0.1738(2) 0.1185(3) 0.17547(19) 0.0222(10) Uani 1 1 d . . .
H56 H 0.1371 0.1660 0.1593 0.027 Uiso 1 1 calc R . .
C57 C 0.3337(2) -0.0964(4) 0.2497(2) 0.0336(12) Uani 1 1 d . . .
C58 C 0.0863(3) -0.0234(4) 0.1493(2) 0.0342(12) Uani 1 1 d . . .
B1 B 0.2538(3) 0.2845(4) 0.2096(2) 0.0200(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'
P P 0.1023 0.0942 '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
_geom_angle_publ_flag
N1 Ru1 C2 103.01(16) . . ?
N1 Ru1 C4 153.44(18) . . ?
C2 Ru1 C4 63.75(17) . . ?
N1 Ru1 C3 140.11(17) . . ?
C2 Ru1 C3 38.24(18) . . ?
C4 Ru1 C3 37.37(18) . . ?
N1 Ru1 C1 92.52(16) . . ?
C2 Ru1 C1 37.90(18) . . ?
C4 Ru1 C1 62.60(18) . . ?
C3 Ru1 C1 62.55(18) . . ?
N1 Ru1 C5 115.89(18) . . ?
C2 Ru1 C5 62.69(17) . . ?
C4 Ru1 C5 38.04(18) . . ?
C3 Ru1 C5 62.34(18) . . ?
C1 Ru1 C5 36.28(17) . . ?
N1 Ru1 P1 78.30(11) . . ?
C2 Ru1 P1 107.17(13) . . ?
C4 Ru1 P1 126.64(15) . . ?
C3 Ru1 P1 101.38(13) . . ?
C1 Ru1 P1 141.23(13) . . ?
C5 Ru1 P1 163.40(14) . . ?
N1 Ru1 H1 89.6(16) . . ?
C2 Ru1 H1 153.3(17) . . ?
C4 Ru1 H1 94.7(17) . . ?
C3 Ru1 H1 129.1(16) . . ?
C1 Ru1 H1 119.4(16) . . ?
C5 Ru1 H1 90.7(17) . . ?
P1 Ru1 H1 98.3(16) . . ?
N1 Ru1 H2 104.9(16) . . ?
C2 Ru1 H2 151.4(17) . . ?
C4 Ru1 H2 88.2(17) . . ?
C3 Ru1 H2 114.9(16) . . ?
C1 Ru1 H2 133.8(17) . . ?
C5 Ru1 H2 98.9(17) . . ?
P1 Ru1 H2 84.7(16) . . ?
H1 Ru1 H2 22.9(19) . . ?
C20 P1 C21 102.8(2) . . ?
C20 P1 C24 106.0(2) . . ?
C21 P1 C24 104.1(2) . . ?
C20 P1 Ru1 98.12(17) . . ?
C21 P1 Ru1 124.92(15) . . ?
C24 P1 Ru1 118.01(15) . . ?
C11 N1 C19 118.5(4) . . ?
C11 N1 Ru1 118.0(3) . . ?
C19 N1 Ru1 123.3(3) . . ?
C5 C1 C2 108.9(4) . . ?
C5 C1 C6 127.4(5) . . ?
C2 C1 C6 123.7(5) . . ?
C5 C1 Ru1 71.9(3) . . ?
C2 C1 Ru1 69.2(3) . . ?
C6 C1 Ru1 127.4(3) . . ?
C1 C2 C3 106.6(4) . . ?
C1 C2 C7 126.4(5) . . ?
C3 C2 C7 125.7(5) . . ?
C1 C2 Ru1 72.9(3) . . ?
C3 C2 Ru1 71.6(3) . . ?
C7 C2 Ru1 130.6(3) . . ?
C4 C3 C2 108.5(4) . . ?
C4 C3 C8 124.9(5) . . ?
C2 C3 C8 126.2(5) . . ?
C4 C3 Ru1 70.7(3) . . ?
C2 C3 Ru1 70.2(3) . . ?
C8 C3 Ru1 130.2(3) . . ?
C3 C4 C5 107.5(4) . . ?
C3 C4 C9 126.3(5) . . ?
C5 C4 C9 125.5(5) . . ?
C3 C4 Ru1 72.0(3) . . ?
C5 C4 Ru1 72.7(3) . . ?
C9 C4 Ru1 128.0(3) . . ?
C1 C5 C4 108.4(4) . . ?
C1 C5 C10 128.0(5) . . ?
C4 C5 C10 123.5(5) . . ?
C1 C5 Ru1 71.8(3) . . ?
C4 C5 Ru1 69.2(3) . . ?
C10 C5 Ru1 128.5(4) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
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 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C12 122.4(5) . . ?
N1 C11 C20 117.9(4) . . ?
C12 C11 C20 119.6(5) . . ?
C13 C12 C11 119.4(5) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C12 C13 C14 120.7(5) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 123.6(6) . . ?
C13 C14 C19 118.2(5) . . ?
C15 C14 C19 118.1(6) . . ?
C16 C15 C14 121.6(6) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.7(6) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 121.3(6) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 120.3(6) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 N1 120.6(5) . . ?
C18 C19 C14 118.9(5) . . ?
N1 C19 C14 120.5(5) . . ?
C11 C20 P1 108.6(3) . . ?
C11 C20 H20A 110.0 . . ?
P1 C20 H20A 110.0 . . ?
C11 C20 H20B 110.0 . . ?
P1 C20 H20B 110.0 . . ?
H20A C20 H20B 108.4 . . ?
C23 C21 C22 110.3(4) . . ?
C23 C21 P1 112.3(3) . . ?
C22 C21 P1 112.9(3) . . ?
C23 C21 H21 107.0 . . ?
C22 C21 H21 107.0 . . ?
P1 C21 H21 107.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 109.7(4) . . ?
C26 C24 P1 113.3(3) . . ?
C25 C24 P1 112.7(3) . . ?
C26 C24 H24 106.9 . . ?
C25 C24 H24 106.9 . . ?
P1 C24 H24 106.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 115.2(4) . . ?
C28 C27 B1 124.9(4) . . ?
C32 C27 B1 119.8(4) . . ?
C29 C28 C27 123.0(4) . . ?
C29 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
C28 C29 C30 120.5(4) . . ?
C28 C29 C33 120.0(4) . . ?
C30 C29 C33 119.5(4) . . ?
C31 C30 C29 118.5(4) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
C30 C31 C32 120.3(4) . . ?
C30 C31 C34 119.5(4) . . ?
C32 C31 C34 120.1(4) . . ?
C31 C32 C27 122.6(4) . . ?
C31 C32 H32 118.7 . . ?
C27 C32 H32 118.7 . . ?
F1 C33 F3 107.4(4) . . ?
F1 C33 F2 105.2(4) . . ?
F3 C33 F2 104.2(4) . . ?
F1 C33 C29 113.0(4) . . ?
F3 C33 C29 114.2(4) . . ?
F2 C33 C29 112.0(4) . . ?
F5 C34 F6 106.4(4) . . ?
F5 C34 F4 106.1(4) . . ?
F6 C34 F4 104.7(4) . . ?
F5 C34 C31 113.4(4) . . ?
F6 C34 C31 113.4(4) . . ?
F4 C34 C31 112.1(4) . . ?
C36 C35 C40 115.6(4) . . ?
C36 C35 B1 123.5(4) . . ?
C40 C35 B1 120.3(4) . . ?
C35 C36 C37 122.2(4) . . ?
C35 C36 H36 118.9 . . ?
C37 C36 H36 118.9 . . ?
C38 C37 C36 120.8(4) . . ?
C38 C37 C41 120.7(4) . . ?
C36 C37 C41 118.4(4) . . ?
C37 C38 C39 117.9(4) . . ?
C37 C38 H38 121.1 . . ?
C39 C38 H38 121.1 . . ?
C40 C39 C38 120.9(4) . . ?
C40 C39 C42 118.1(4) . . ?
C38 C39 C42 121.0(4) . . ?
C39 C40 C35 122.6(4) . . ?
C39 C40 H40 118.7 . . ?
C35 C40 H40 118.7 . . ?
F8 C41 F9 106.9(4) . . ?
F8 C41 F7 105.3(4) . . ?
F9 C41 F7 105.8(4) . . ?
F8 C41 C37 113.3(4) . . ?
F9 C41 C37 112.8(4) . . ?
F7 C41 C37 112.2(4) . . ?
F12B C42 F10A 119.4(12) . . ?
F12B C42 F11A 30.2(10) . . ?
F10A C42 F11A 108.4(5) . . ?
F12B C42 F12A 73.1(11) . . ?
F10A C42 F12A 107.3(5) . . ?
F11A C42 F12A 103.2(5) . . ?
F12B C42 F10B 109.3(13) . . ?
F10A C42 F10B 70.4(8) . . ?
F11A C42 F10B 135.2(8) . . ?
F12A C42 F10B 42.6(7) . . ?
F12B C42 F11B 108.0(14) . . ?
F10A C42 F11B 29.4(7) . . ?
F11A C42 F11B 86.3(8) . . ?
F12A C42 F11B 132.9(9) . . ?
F10B C42 F11B 99.7(11) . . ?
F12B C42 C39 120.5(11) . . ?
F10A C42 C39 115.1(4) . . ?
F11A C42 C39 110.5(4) . . ?
F12A C42 C39 111.7(4) . . ?
F10B C42 C39 109.8(7) . . ?
F11B C42 C39 107.5(9) . . ?
C48 C43 C44 115.7(4) . . ?
C48 C43 B1 123.1(4) . . ?
C44 C43 B1 120.7(4) . . ?
C45 C44 C43 122.0(4) . . ?
C45 C44 H44 119.0 . . ?
C43 C44 H44 119.0 . . ?
C46 C45 C44 120.5(4) . . ?
C46 C45 C49 119.1(4) . . ?
C44 C45 C49 120.3(4) . . ?
C45 C46 C47 118.8(4) . . ?
C45 C46 H46 120.6 . . ?
C47 C46 H46 120.6 . . ?
C46 C47 C48 120.1(4) . . ?
C46 C47 C50 120.5(4) . . ?
C48 C47 C50 119.3(4) . . ?
C43 C48 C47 122.8(4) . . ?
C43 C48 H48 118.6 . . ?
C47 C48 H48 118.6 . . ?
F13 C49 F14 106.6(3) . . ?
F13 C49 F15 106.3(3) . . ?
F14 C49 F15 105.5(3) . . ?
F13 C49 C45 113.4(3) . . ?
F14 C49 C45 112.7(3) . . ?
F15 C49 C45 111.8(3) . . ?
F18B C50 F18A 65.3(16) . . ?
F18B C50 F16A 122.6(16) . . ?
F18A C50 F16A 109.7(5) . . ?
F18B C50 F17B 107(2) . . ?
F18A C50 F17B 122.2(17) . . ?
F16A C50 F17B 23.7(12) . . ?
F18B C50 F17A 39.1(15) . . ?
F18A C50 F17A 103.8(4) . . ?
F16A C50 F17A 104.7(4) . . ?
F17B C50 F17A 81.9(13) . . ?
F18B C50 C47 122.3(16) . . ?
F18A C50 C47 113.7(4) . . ?
F16A C50 C47 111.9(5) . . ?
F17B C50 C47 116.5(17) . . ?
F17A C50 C47 112.2(4) . . ?
F18B C50 F16B 108.6(18) . . ?
F18A C50 F16B 49.4(11) . . ?
F16A C50 F16B 67.1(11) . . ?
F17B C50 F16B 88.3(17) . . ?
F17A C50 F16B 138.1(10) . . ?
C47 C50 F16B 108.7(10) . . ?
C56 C51 C52 114.6(4) . . ?
C56 C51 B1 121.7(4) . . ?
C52 C51 B1 122.6(4) . . ?
C53 C52 C51 122.7(4) . . ?
C53 C52 H52 118.7 . . ?
C51 C52 H52 118.7 . . ?
C52 C53 C54 120.4(4) . . ?
C52 C53 C57 119.4(4) . . ?
C54 C53 C57 120.2(4) . . ?
C55 C54 C53 118.4(4) . . ?
C55 C54 H54 120.8 . . ?
C53 C54 H54 120.8 . . ?
C54 C55 C56 120.4(4) . . ?
C54 C55 C58 119.7(4) . . ?
C56 C55 C58 119.8(4) . . ?
C55 C56 C51 123.4(4) . . ?
C55 C56 H56 118.3 . . ?
C51 C56 H56 118.3 . . ?
F20 C57 F21 106.6(4) . . ?
F20 C57 F19 106.1(4) . . ?
F21 C57 F19 105.0(4) . . ?
F20 C57 C53 113.3(4) . . ?
F21 C57 C53 113.1(4) . . ?
F19 C57 C53 112.1(4) . . ?
F23 C58 F24 107.8(5) . . ?
F23 C58 F22 105.5(5) . . ?
F24 C58 F22 105.4(4) . . ?
F23 C58 C55 112.3(4) . . ?
F24 C58 C55 113.2(4) . . ?
F22 C58 C55 112.1(4) . . ?
C51 B1 C43 113.9(3) . . ?
C51 B1 C27 113.3(4) . . ?
C43 B1 C27 105.7(3) . . ?
C51 B1 C35 100.6(3) . . ?
C43 B1 C35 113.7(3) . . ?
C27 B1 C35 109.7(3) . . ?
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
Ru1 N1 2.173(4) . ?
Ru1 C2 2.183(4) . ?
Ru1 C4 2.185(5) . ?
Ru1 C3 2.203(4) . ?
Ru1 C1 2.231(5) . ?
Ru1 C5 2.232(5) . ?
Ru1 P1 2.2902(13) . ?
Ru1 H1 1.69(5) . ?
Ru1 H2 1.66(5) . ?
P1 C20 1.841(5) . ?
P1 C21 1.846(5) . ?
P1 C24 1.855(4) . ?
N1 C11 1.330(6) . ?
N1 C19 1.398(6) . ?
C1 C5 1.390(6) . ?
C1 C2 1.434(7) . ?
C1 C6 1.501(7) . ?
C2 C3 1.437(7) . ?
C2 C7 1.493(7) . ?
C3 C4 1.406(7) . ?
C3 C8 1.504(7) . ?
C4 C5 1.440(7) . ?
C4 C9 1.497(7) . ?
C5 C10 1.506(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
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 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.413(7) . ?
C11 C20 1.505(7) . ?
C12 C13 1.357(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.412(8) . ?
C14 C19 1.427(7) . ?
C15 C16 1.343(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.364(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.396(7) . ?
C18 H18 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C23 1.525(7) . ?
C21 C22 1.528(6) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C26 1.521(6) . ?
C24 C25 1.523(6) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
F1 C33 1.311(5) . ?
F2 C33 1.331(5) . ?
F3 C33 1.320(5) . ?
F4 C34 1.336(5) . ?
F5 C34 1.303(5) . ?
F6 C34 1.328(6) . ?
F7 C41 1.344(5) . ?
F8 C41 1.339(5) . ?
F9 C41 1.341(5) . ?
F10A C42 1.299(6) . ?
F11A C42 1.348(7) . ?
F12A C42 1.347(6) . ?
F13 C49 1.328(5) . ?
F14 C49 1.339(5) . ?
F15 C49 1.345(5) . ?
F16A C50 1.330(7) . ?
F17A C50 1.344(6) . ?
F18A C50 1.325(6) . ?
F19 C57 1.340(6) . ?
F20 C57 1.318(5) . ?
F21 C57 1.338(6) . ?
F22 C58 1.325(5) . ?
F23 C58 1.294(6) . ?
F24 C58 1.301(5) . ?
F10B C42 1.36(2) . ?
F11B C42 1.43(2) . ?
F12B C42 1.23(3) . ?
F16B C50 1.51(3) . ?
F17B C50 1.34(4) . ?
F18B C50 1.13(4) . ?
C27 C28 1.390(6) . ?
C27 C32 1.411(6) . ?
C27 B1 1.637(6) . ?
C28 C29 1.378(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(6) . ?
C29 C33 1.486(6) . ?
C30 C31 1.382(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(6) . ?
C31 C34 1.485(6) . ?
C32 H32 0.9500 . ?
C35 C36 1.394(6) . ?
C35 C40 1.395(6) . ?
C35 B1 1.651(6) . ?
C36 C37 1.395(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(6) . ?
C37 C41 1.486(6) . ?
C38 C39 1.387(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(6) . ?
C39 C42 1.496(6) . ?
C40 H40 0.9500 . ?
C43 C48 1.383(6) . ?
C43 C44 1.412(6) . ?
C43 B1 1.635(6) . ?
C44 C45 1.388(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.376(6) . ?
C45 C49 1.496(6) . ?
C46 C47 1.385(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.390(6) . ?
C47 C50 1.485(6) . ?
C48 H48 0.9500 . ?
C51 C56 1.402(6) . ?
C51 C52 1.403(6) . ?
C51 B1 1.633(6) . ?
C52 C53 1.388(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.391(6) . ?
C53 C57 1.487(6) . ?
C54 C55 1.378(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.379(6) . ?
C55 C58 1.497(6) . ?
C56 H56 0.9500 . ?
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
N1 Ru1 P1 C20 34.51(18) . . . . ?
C2 Ru1 P1 C20 -65.7(2) . . . . ?
C4 Ru1 P1 C20 -135.4(2) . . . . ?
C3 Ru1 P1 C20 -104.7(2) . . . . ?
C1 Ru1 P1 C20 -44.8(3) . . . . ?
C5 Ru1 P1 C20 -115.5(5) . . . . ?
N1 Ru1 P1 C21 146.3(2) . . . . ?
C2 Ru1 P1 C21 46.1(2) . . . . ?
C4 Ru1 P1 C21 -23.5(3) . . . . ?
C3 Ru1 P1 C21 7.1(2) . . . . ?
C1 Ru1 P1 C21 67.0(3) . . . . ?
C5 Ru1 P1 C21 -3.7(5) . . . . ?
N1 Ru1 P1 C24 -78.57(19) . . . . ?
C2 Ru1 P1 C24 -178.7(2) . . . . ?
C4 Ru1 P1 C24 111.6(2) . . . . ?
C3 Ru1 P1 C24 142.2(2) . . . . ?
C1 Ru1 P1 C24 -157.8(3) . . . . ?
C5 Ru1 P1 C24 131.4(5) . . . . ?
C2 Ru1 N1 C11 72.4(3) . . . . ?
C4 Ru1 N1 C11 128.9(4) . . . . ?
C3 Ru1 N1 C11 61.1(4) . . . . ?
C1 Ru1 N1 C11 109.2(3) . . . . ?
C5 Ru1 N1 C11 138.1(3) . . . . ?
P1 Ru1 N1 C11 -32.7(3) . . . . ?
C2 Ru1 N1 C19 -102.0(3) . . . . ?
C4 Ru1 N1 C19 -45.6(5) . . . . ?
C3 Ru1 N1 C19 -113.4(4) . . . . ?
C1 Ru1 N1 C19 -65.2(3) . . . . ?
C5 Ru1 N1 C19 -36.3(4) . . . . ?
P1 Ru1 N1 C19 152.8(3) . . . . ?
N1 Ru1 C1 C5 132.7(3) . . . . ?
C2 Ru1 C1 C5 -119.2(4) . . . . ?
C4 Ru1 C1 C5 -37.5(3) . . . . ?
C3 Ru1 C1 C5 -79.8(3) . . . . ?
P1 Ru1 C1 C5 -152.9(2) . . . . ?
N1 Ru1 C1 C2 -108.1(3) . . . . ?
C4 Ru1 C1 C2 81.7(3) . . . . ?
C3 Ru1 C1 C2 39.3(3) . . . . ?
C5 Ru1 C1 C2 119.2(4) . . . . ?
P1 Ru1 C1 C2 -33.7(4) . . . . ?
N1 Ru1 C1 C6 9.1(5) . . . . ?
C2 Ru1 C1 C6 117.2(6) . . . . ?
C4 Ru1 C1 C6 -161.2(6) . . . . ?
C3 Ru1 C1 C6 156.5(6) . . . . ?
C5 Ru1 C1 C6 -123.6(6) . . . . ?
P1 Ru1 C1 C6 83.5(5) . . . . ?
C5 C1 C2 C3 -2.9(5) . . . . ?
C6 C1 C2 C3 174.1(4) . . . . ?
Ru1 C1 C2 C3 -64.1(3) . . . . ?
C5 C1 C2 C7 -170.5(4) . . . . ?
C6 C1 C2 C7 6.4(7) . . . . ?
Ru1 C1 C2 C7 128.2(5) . . . . ?
C5 C1 C2 Ru1 61.3(3) . . . . ?
C6 C1 C2 Ru1 -121.8(4) . . . . ?
N1 Ru1 C2 C1 77.1(3) . . . . ?
C4 Ru1 C2 C1 -78.4(3) . . . . ?
C3 Ru1 C2 C1 -114.7(4) . . . . ?
C5 Ru1 C2 C1 -35.6(3) . . . . ?
P1 Ru1 C2 C1 158.7(2) . . . . ?
N1 Ru1 C2 C3 -168.2(3) . . . . ?
C4 Ru1 C2 C3 36.3(3) . . . . ?
C1 Ru1 C2 C3 114.7(4) . . . . ?
C5 Ru1 C2 C3 79.1(3) . . . . ?
P1 Ru1 C2 C3 -86.7(3) . . . . ?
N1 Ru1 C2 C7 -46.6(6) . . . . ?
C4 Ru1 C2 C7 158.0(6) . . . . ?
C3 Ru1 C2 C7 121.7(7) . . . . ?
C1 Ru1 C2 C7 -123.6(7) . . . . ?
C5 Ru1 C2 C7 -159.2(6) . . . . ?
P1 Ru1 C2 C7 35.0(6) . . . . ?
C1 C2 C3 C4 4.5(5) . . . . ?
C7 C2 C3 C4 172.2(4) . . . . ?
Ru1 C2 C3 C4 -60.5(3) . . . . ?
C1 C2 C3 C8 -169.2(4) . . . . ?
C7 C2 C3 C8 -1.4(7) . . . . ?
Ru1 C2 C3 C8 125.9(5) . . . . ?
C1 C2 C3 Ru1 65.0(3) . . . . ?
C7 C2 C3 Ru1 -127.2(5) . . . . ?
N1 Ru1 C3 C4 137.0(3) . . . . ?
C2 Ru1 C3 C4 119.0(4) . . . . ?
C1 Ru1 C3 C4 80.0(3) . . . . ?
C5 Ru1 C3 C4 38.9(3) . . . . ?
P1 Ru1 C3 C4 -137.7(3) . . . . ?
N1 Ru1 C3 C2 18.0(4) . . . . ?
C4 Ru1 C3 C2 -119.0(4) . . . . ?
C1 Ru1 C3 C2 -39.0(3) . . . . ?
C5 Ru1 C3 C2 -80.1(3) . . . . ?
P1 Ru1 C3 C2 103.4(3) . . . . ?
N1 Ru1 C3 C8 -103.1(6) . . . . ?
C2 Ru1 C3 C8 -121.2(6) . . . . ?
C4 Ru1 C3 C8 119.9(7) . . . . ?
C1 Ru1 C3 C8 -160.2(6) . . . . ?
C5 Ru1 C3 C8 158.7(6) . . . . ?
P1 Ru1 C3 C8 -17.8(5) . . . . ?
C2 C3 C4 C5 -4.3(5) . . . . ?
C8 C3 C4 C5 169.4(4) . . . . ?
Ru1 C3 C4 C5 -64.5(3) . . . . ?
C2 C3 C4 C9 -175.5(4) . . . . ?
C8 C3 C4 C9 -1.7(8) . . . . ?
Ru1 C3 C4 C9 124.3(5) . . . . ?
C2 C3 C4 Ru1 60.2(3) . . . . ?
C8 C3 C4 Ru1 -126.1(5) . . . . ?
N1 Ru1 C4 C3 -102.0(4) . . . . ?
C2 Ru1 C4 C3 -37.1(3) . . . . ?
C1 Ru1 C4 C3 -79.8(3) . . . . ?
C5 Ru1 C4 C3 -115.6(4) . . . . ?
P1 Ru1 C4 C3 55.3(3) . . . . ?
N1 Ru1 C4 C5 13.6(5) . . . . ?
C2 Ru1 C4 C5 78.5(3) . . . . ?
C3 Ru1 C4 C5 115.6(4) . . . . ?
C1 Ru1 C4 C5 35.8(3) . . . . ?
P1 Ru1 C4 C5 171.0(2) . . . . ?
N1 Ru1 C4 C9 135.5(5) . . . . ?
C2 Ru1 C4 C9 -159.6(6) . . . . ?
C3 Ru1 C4 C9 -122.4(7) . . . . ?
C1 Ru1 C4 C9 157.7(6) . . . . ?
C5 Ru1 C4 C9 121.9(6) . . . . ?
P1 Ru1 C4 C9 -67.1(6) . . . . ?
C2 C1 C5 C4 0.2(5) . . . . ?
C6 C1 C5 C4 -176.5(4) . . . . ?
Ru1 C1 C5 C4 59.8(3) . . . . ?
C2 C1 C5 C10 175.3(5) . . . . ?
C6 C1 C5 C10 -1.4(8) . . . . ?
Ru1 C1 C5 C10 -125.1(5) . . . . ?
C2 C1 C5 Ru1 -59.6(3) . . . . ?
C6 C1 C5 Ru1 123.6(5) . . . . ?
C3 C4 C5 C1 2.6(5) . . . . ?
C9 C4 C5 C1 173.8(5) . . . . ?
Ru1 C4 C5 C1 -61.5(3) . . . . ?
C3 C4 C5 C10 -172.8(4) . . . . ?
C9 C4 C5 C10 -1.6(7) . . . . ?
Ru1 C4 C5 C10 123.2(5) . . . . ?
C3 C4 C5 Ru1 64.0(3) . . . . ?
C9 C4 C5 Ru1 -124.7(5) . . . . ?
N1 Ru1 C5 C1 -54.7(3) . . . . ?
C2 Ru1 C5 C1 37.1(3) . . . . ?
C4 Ru1 C5 C1 118.6(4) . . . . ?
C3 Ru1 C5 C1 80.5(3) . . . . ?
P1 Ru1 C5 C1 92.4(5) . . . . ?
N1 Ru1 C5 C4 -173.3(2) . . . . ?
C2 Ru1 C5 C4 -81.5(3) . . . . ?
C3 Ru1 C5 C4 -38.2(3) . . . . ?
C1 Ru1 C5 C4 -118.6(4) . . . . ?
P1 Ru1 C5 C4 -26.2(6) . . . . ?
N1 Ru1 C5 C10 69.8(5) . . . . ?
C2 Ru1 C5 C10 161.6(6) . . . . ?
C4 Ru1 C5 C10 -116.9(6) . . . . ?
C3 Ru1 C5 C10 -155.1(6) . . . . ?
C1 Ru1 C5 C10 124.5(7) . . . . ?
P1 Ru1 C5 C10 -143.1(5) . . . . ?
C19 N1 C11 C12 5.7(6) . . . . ?
Ru1 N1 C11 C12 -169.0(3) . . . . ?
C19 N1 C11 C20 -171.5(4) . . . . ?
Ru1 N1 C11 C20 13.8(5) . . . . ?
N1 C11 C12 C13 -2.2(7) . . . . ?
C20 C11 C12 C13 174.9(4) . . . . ?
C11 C12 C13 C14 -1.9(7) . . . . ?
C12 C13 C14 C15 -176.1(5) . . . . ?
C12 C13 C14 C19 2.1(7) . . . . ?
C13 C14 C15 C16 177.1(5) . . . . ?
C19 C14 C15 C16 -1.0(8) . . . . ?
C14 C15 C16 C17 1.2(9) . . . . ?
C15 C16 C17 C18 -1.1(9) . . . . ?
C16 C17 C18 C19 0.8(8) . . . . ?
C17 C18 C19 N1 -179.6(4) . . . . ?
C17 C18 C19 C14 -0.6(7) . . . . ?
C11 N1 C19 C18 173.7(4) . . . . ?
Ru1 N1 C19 C18 -11.9(6) . . . . ?
C11 N1 C19 C14 -5.3(6) . . . . ?
Ru1 N1 C19 C14 169.1(3) . . . . ?
C13 C14 C19 C18 -177.5(5) . . . . ?
C15 C14 C19 C18 0.7(7) . . . . ?
C13 C14 C19 N1 1.5(7) . . . . ?
C15 C14 C19 N1 179.7(4) . . . . ?
N1 C11 C20 P1 20.3(5) . . . . ?
C12 C11 C20 P1 -156.9(3) . . . . ?
C21 P1 C20 C11 -168.6(3) . . . . ?
C24 P1 C20 C11 82.4(3) . . . . ?
Ru1 P1 C20 C11 -39.9(3) . . . . ?
C20 P1 C21 C23 -172.9(3) . . . . ?
C24 P1 C21 C23 -62.5(4) . . . . ?
Ru1 P1 C21 C23 77.5(4) . . . . ?
C20 P1 C21 C22 -47.4(4) . . . . ?
C24 P1 C21 C22 63.0(4) . . . . ?
Ru1 P1 C21 C22 -156.9(3) . . . . ?
C20 P1 C24 C26 -39.9(4) . . . . ?
C21 P1 C24 C26 -147.9(3) . . . . ?
Ru1 P1 C24 C26 68.7(3) . . . . ?
C20 P1 C24 C25 -165.1(3) . . . . ?
C21 P1 C24 C25 86.9(4) . . . . ?
Ru1 P1 C24 C25 -56.5(4) . . . . ?
C32 C27 C28 C29 -1.4(6) . . . . ?
B1 C27 C28 C29 -177.5(4) . . . . ?
C27 C28 C29 C30 0.7(6) . . . . ?
C27 C28 C29 C33 179.7(4) . . . . ?
C28 C29 C30 C31 1.0(6) . . . . ?
C33 C29 C30 C31 -178.1(4) . . . . ?
C29 C30 C31 C32 -1.8(6) . . . . ?
C29 C30 C31 C34 -178.5(4) . . . . ?
C30 C31 C32 C27 1.0(6) . . . . ?
C34 C31 C32 C27 177.6(4) . . . . ?
C28 C27 C32 C31 0.6(6) . . . . ?
B1 C27 C32 C31 176.9(4) . . . . ?
C28 C29 C33 F1 35.9(6) . . . . ?
C30 C29 C33 F1 -145.1(4) . . . . ?
C28 C29 C33 F3 159.1(4) . . . . ?
C30 C29 C33 F3 -21.8(6) . . . . ?
C28 C29 C33 F2 -82.7(5) . . . . ?
C30 C29 C33 F2 96.4(5) . . . . ?
C30 C31 C34 F5 81.1(5) . . . . ?
C32 C31 C34 F5 -95.5(5) . . . . ?
C30 C31 C34 F6 -157.4(4) . . . . ?
C32 C31 C34 F6 26.0(6) . . . . ?
C30 C31 C34 F4 -39.0(6) . . . . ?
C32 C31 C34 F4 144.3(4) . . . . ?
C40 C35 C36 C37 -0.2(6) . . . . ?
B1 C35 C36 C37 -171.2(4) . . . . ?
C35 C36 C37 C38 0.5(6) . . . . ?
C35 C36 C37 C41 176.6(4) . . . . ?
C36 C37 C38 C39 0.3(6) . . . . ?
C41 C37 C38 C39 -175.8(4) . . . . ?
C37 C38 C39 C40 -1.3(6) . . . . ?
C37 C38 C39 C42 178.3(4) . . . . ?
C38 C39 C40 C35 1.6(6) . . . . ?
C42 C39 C40 C35 -177.9(4) . . . . ?
C36 C35 C40 C39 -0.9(6) . . . . ?
B1 C35 C40 C39 170.5(4) . . . . ?
C38 C37 C41 F8 -140.3(4) . . . . ?
C36 C37 C41 F8 43.6(5) . . . . ?
C38 C37 C41 F9 -18.7(6) . . . . ?
C36 C37 C41 F9 165.2(4) . . . . ?
C38 C37 C41 F7 100.6(5) . . . . ?
C36 C37 C41 F7 -75.5(5) . . . . ?
C40 C39 C42 F12B -25.6(15) . . . . ?
C38 C39 C42 F12B 154.9(14) . . . . ?
C40 C39 C42 F10A 179.7(5) . . . . ?
C38 C39 C42 F10A 0.1(7) . . . . ?
C40 C39 C42 F11A -57.2(6) . . . . ?
C38 C39 C42 F11A 123.2(5) . . . . ?
C40 C39 C42 F12A 57.0(6) . . . . ?
C38 C39 C42 F12A -122.6(5) . . . . ?
C40 C39 C42 F10B 102.7(10) . . . . ?
C38 C39 C42 F10B -76.8(11) . . . . ?
C40 C39 C42 F11B -149.8(10) . . . . ?
C38 C39 C42 F11B 30.7(11) . . . . ?
C48 C43 C44 C45 0.5(6) . . . . ?
B1 C43 C44 C45 172.5(4) . . . . ?
C43 C44 C45 C46 -0.1(6) . . . . ?
C43 C44 C45 C49 -176.6(4) . . . . ?
C44 C45 C46 C47 -0.2(6) . . . . ?
C49 C45 C46 C47 176.4(4) . . . . ?
C45 C46 C47 C48 0.1(7) . . . . ?
C45 C46 C47 C50 -178.9(4) . . . . ?
C44 C43 C48 C47 -0.6(6) . . . . ?
B1 C43 C48 C47 -172.4(4) . . . . ?
C46 C47 C48 C43 0.4(7) . . . . ?
C50 C47 C48 C43 179.3(4) . . . . ?
C46 C45 C49 F13 155.1(4) . . . . ?
C44 C45 C49 F13 -28.3(6) . . . . ?
C46 C45 C49 F14 33.9(5) . . . . ?
C44 C45 C49 F14 -149.5(4) . . . . ?
C46 C45 C49 F15 -84.7(5) . . . . ?
C44 C45 C49 F15 91.8(5) . . . . ?
C46 C47 C50 F18B 82(2) . . . . ?
C48 C47 C50 F18B -97(2) . . . . ?
C46 C47 C50 F18A 7.0(7) . . . . ?
C48 C47 C50 F18A -171.9(5) . . . . ?
C46 C47 C50 F16A -118.0(5) . . . . ?
C48 C47 C50 F16A 63.0(6) . . . . ?
C46 C47 C50 F17B -143.5(15) . . . . ?
C48 C47 C50 F17B 37.5(16) . . . . ?
C46 C47 C50 F17A 124.6(5) . . . . ?
C48 C47 C50 F17A -54.4(6) . . . . ?
C46 C47 C50 F16B -45.9(14) . . . . ?
C48 C47 C50 F16B 135.2(13) . . . . ?
C56 C51 C52 C53 -1.4(6) . . . . ?
B1 C51 C52 C53 166.8(4) . . . . ?
C51 C52 C53 C54 1.5(6) . . . . ?
C51 C52 C53 C57 -177.9(4) . . . . ?
C52 C53 C54 C55 -0.1(6) . . . . ?
C57 C53 C54 C55 179.3(4) . . . . ?
C53 C54 C55 C56 -1.3(6) . . . . ?
C53 C54 C55 C58 179.9(4) . . . . ?
C54 C55 C56 C51 1.4(7) . . . . ?
C58 C55 C56 C51 -179.7(4) . . . . ?
C52 C51 C56 C55 -0.1(6) . . . . ?
B1 C51 C56 C55 -168.3(4) . . . . ?
C52 C53 C57 F20 163.1(4) . . . . ?
C54 C53 C57 F20 -16.3(7) . . . . ?
C52 C53 C57 F21 -75.5(6) . . . . ?
C54 C53 C57 F21 105.1(5) . . . . ?
C52 C53 C57 F19 43.0(6) . . . . ?
C54 C53 C57 F19 -136.4(4) . . . . ?
C54 C55 C58 F23 -95.8(6) . . . . ?
C56 C55 C58 F23 85.4(6) . . . . ?
C54 C55 C58 F24 141.8(5) . . . . ?
C56 C55 C58 F24 -37.0(6) . . . . ?
C54 C55 C58 F22 22.7(6) . . . . ?
C56 C55 C58 F22 -156.1(4) . . . . ?
C56 C51 B1 C43 -157.3(4) . . . . ?
C52 C51 B1 C43 35.4(5) . . . . ?
C56 C51 B1 C27 -36.3(5) . . . . ?
C52 C51 B1 C27 156.4(4) . . . . ?
C56 C51 B1 C35 80.7(4) . . . . ?
C52 C51 B1 C35 -86.6(4) . . . . ?
C48 C43 B1 C51 -145.6(4) . . . . ?
C44 C43 B1 C51 43.0(5) . . . . ?
C48 C43 B1 C27 89.3(5) . . . . ?
C44 C43 B1 C27 -82.1(4) . . . . ?
C48 C43 B1 C35 -31.2(5) . . . . ?
C44 C43 B1 C35 157.4(4) . . . . ?
C28 C27 B1 C51 -28.4(6) . . . . ?
C32 C27 B1 C51 155.6(4) . . . . ?
C28 C27 B1 C43 97.1(4) . . . . ?
C32 C27 B1 C43 -78.9(4) . . . . ?
C28 C27 B1 C35 -139.9(4) . . . . ?
C32 C27 B1 C35 44.1(5) . . . . ?
C36 C35 B1 C51 87.2(4) . . . . ?
C40 C35 B1 C51 -83.5(4) . . . . ?
C36 C35 B1 C43 -35.0(5) . . . . ?
C40 C35 B1 C43 154.3(4) . . . . ?
C36 C35 B1 C27 -153.2(4) . . . . ?
C40 C35 B1 C27 36.1(5) . . . . ?
