#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:03:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179229 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/49/4314903.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_4314903
loop_
_publ_author_name
'Alexandre Picot'
'Hellen Dyer'
'Antoine Buchard'
'Audrey Auffrant'
'Laure Vendier'
'Pascal Le Floch'
'Sylviane Sabo-Etienne'
_publ_contact_author
;
Sylviane Sabo-Etienne
;
_publ_contact_author_address
;
Laboratoire de Chimie de Coordination
205 Route de Narbonne
31077 Toulouse Cedex 04
;
_publ_contact_author_email       sylviane.sabo@lcc-toulouse.fr
_publ_section_title
;
 Interplay between Hydrido/Dihydrogen and Amine/Amido Ligands in
 Ruthenium-Catalyzed Transfer Hydrogenation of Ketones
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1310
_journal_page_last               1312
_journal_paper_doi               10.1021/ic902339j
_journal_volume                  49
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'C49 H63 Cl N2 P3 Ru, C32 H12 B F24, 2(C7 H8)'
_chemical_formula_sum            'C95 H91 B Cl F24 N2 P3 Ru'
_chemical_formula_weight         1956.94
_chemical_name_systematic
;
 ?
;
_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     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 104.6080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2098(4)
_cell_length_b                   33.3099(9)
_cell_length_c                   20.1020(5)
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      32.09
_cell_measurement_theta_min      2.18
_cell_measurement_wavelength     0.71073
_cell_volume                     9207.2(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_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  0.0414
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            155148
_diffrn_reflns_theta_full        32.47
_diffrn_reflns_theta_max         32.47
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4008
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.225
_refine_diff_density_min         -1.688
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1146
_refine_ls_number_reflns         32511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.082
_refine_ls_R_factor_gt           0.0621
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0909P)²+10.4083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1774
_reflns_number_gt                24678
_reflns_number_total             32511
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic902339j_si_001_2.cif
_cod_data_source_block           hdo110609
_cod_database_code               4314903
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
C1 C 0.52939(17) 0.09244(7) 0.24095(12) 0.0175(4) Uani 1 1 d . . .
C2 C 0.55563(19) 0.06668(9) 0.29780(14) 0.0246(5) Uani 1 1 d . . .
H2 H 0.5159 0.0441 0.3006 0.029 Uiso 1 1 calc R . .
C3 C 0.6391(2) 0.07377(10) 0.35015(16) 0.0316(6) Uani 1 1 d . . .
H3 H 0.6556 0.0561 0.3884 0.038 Uiso 1 1 calc R . .
C4 C 0.6980(2) 0.10632(10) 0.34682(16) 0.0343(7) Uani 1 1 d . . .
H4 H 0.7541 0.1115 0.3831 0.041 Uiso 1 1 calc R . .
C5 C 0.6747(2) 0.13162(9) 0.28972(15) 0.0284(6) Uani 1 1 d . . .
H5 H 0.7156 0.1538 0.2868 0.034 Uiso 1 1 calc R . .
C6 C 0.59188(17) 0.12450(8) 0.23718(13) 0.0193(5) Uani 1 1 d . . .
C7 C 0.44588(17) 0.00514(7) 0.17168(13) 0.0190(4) Uani 1 1 d . . .
C8 C 0.5150(2) 0.00679(9) 0.13388(18) 0.0304(6) Uani 1 1 d . . .
H8 H 0.5239 0.0307 0.1105 0.036 Uiso 1 1 calc R . .
C9 C 0.5713(2) -0.02685(10) 0.1304(2) 0.0393(8) Uani 1 1 d . . .
H9 H 0.6189 -0.0259 0.1044 0.047 Uiso 1 1 calc R . .
C10 C 0.5589(2) -0.06166(9) 0.1642(2) 0.0353(7) Uani 1 1 d . . .
H10 H 0.5969 -0.0847 0.1607 0.042 Uiso 1 1 calc R . .
C11 C 0.4920(2) -0.06309(9) 0.20275(18) 0.0321(7) Uani 1 1 d . . .
H11 H 0.4844 -0.087 0.2267 0.039 Uiso 1 1 calc R . .
C12 C 0.4352(2) -0.02978(8) 0.20702(15) 0.0254(5) Uani 1 1 d . . .
H12 H 0.389 -0.0308 0.2341 0.03 Uiso 1 1 calc R . .
C13 C 0.29822(18) 0.04211(8) 0.23000(13) 0.0187(4) Uani 1 1 d . . .
C14 C 0.3100(2) 0.06522(9) 0.28969(15) 0.0277(6) Uani 1 1 d . . .
H14 H 0.3616 0.0842 0.3017 0.033 Uiso 1 1 calc R . .
C15 C 0.2461(3) 0.06028(11) 0.33124(17) 0.0381(7) Uani 1 1 d . . .
H15 H 0.2541 0.0758 0.3719 0.046 Uiso 1 1 calc R . .
C16 C 0.1708(3) 0.03281(11) 0.31365(17) 0.0356(7) Uani 1 1 d . . .
H16 H 0.1265 0.0299 0.3419 0.043 Uiso 1 1 calc R . .
C17 C 0.1594(2) 0.00960(11) 0.25539(16) 0.0344(7) Uani 1 1 d . . .
H17 H 0.1081 -0.0096 0.244 0.041 Uiso 1 1 calc R . .
C18 C 0.2231(2) 0.01431(10) 0.21338(15) 0.0285(6) Uani 1 1 d . . .
H18 H 0.2151 -0.0016 0.1731 0.034 Uiso 1 1 calc R . .
C19 C 0.29859(16) 0.05789(7) 0.08850(11) 0.0136(4) Uani 1 1 d . . .
H19A H 0.2382 0.0418 0.0825 0.016 Uiso 1 1 calc R . .
H19B H 0.3328 0.0491 0.0537 0.016 Uiso 1 1 calc R . .
C20 C 0.20375(16) 0.11325(7) -0.01464(11) 0.0156(4) Uani 1 1 d . . .
C21 C 0.23733(18) 0.09105(8) -0.06322(12) 0.0207(5) Uani 1 1 d . . .
H21 H 0.2906 0.0731 -0.0485 0.025 Uiso 1 1 calc R . .
C22 C 0.1932(2) 0.09513(11) -0.13287(14) 0.0311(6) Uani 1 1 d . . .
H22 H 0.2157 0.0796 -0.1654 0.037 Uiso 1 1 calc R . .
C23 C 0.1169(2) 0.12160(12) -0.15512(15) 0.0387(8) Uani 1 1 d . . .
H23 H 0.0879 0.1246 -0.2028 0.046 Uiso 1 1 calc R . .
C24 C 0.0830(2) 0.14354(11) -0.10813(16) 0.0333(7) Uani 1 1 d . . .
H24 H 0.0305 0.1618 -0.1236 0.04 Uiso 1 1 calc R . .
C25 C 0.12483(18) 0.13928(8) -0.03787(13) 0.0215(5) Uani 1 1 d . . .
H25 H 0.0996 0.1541 -0.0058 0.026 Uiso 1 1 calc R . .
C26 C 0.16850(16) 0.11536(7) 0.11878(12) 0.0147(4) Uani 1 1 d . . .
C27 C 0.08347(18) 0.09330(10) 0.09342(15) 0.0266(6) Uani 1 1 d . . .
H27 H 0.0749 0.079 0.0515 0.032 Uiso 1 1 calc R . .
C28 C 0.0113(2) 0.09213(10) 0.12893(16) 0.0308(6) Uani 1 1 d . . .
H28 H -0.0469 0.0774 0.111 0.037 Uiso 1 1 calc R . .
C29 C 0.0241(2) 0.11245(11) 0.19032(17) 0.0359(7) Uani 1 1 d . . .
H29 H -0.0255 0.1118 0.2146 0.043 Uiso 1 1 calc R . .
C30 C 0.1085(3) 0.13370(13) 0.21635(19) 0.0478(10) Uani 1 1 d . . .
H30 H 0.1177 0.1472 0.2591 0.057 Uiso 1 1 calc R . .
C31 C 0.1803(2) 0.13557(10) 0.18050(15) 0.0316(7) Uani 1 1 d . . .
H31 H 0.2379 0.1508 0.1984 0.038 Uiso 1 1 calc R . .
C32 C 0.27020(16) 0.22237(7) 0.04682(11) 0.0141(4) Uani 1 1 d . . .
H32 H 0.2267 0.1985 0.0333 0.017 Uiso 1 1 calc R . .
C33 C 0.23504(19) 0.25299(8) -0.01105(13) 0.0225(5) Uani 1 1 d . . .
H33A H 0.2699 0.2787 0.0016 0.027 Uiso 1 1 calc R . .
H33B H 0.2501 0.243 -0.0536 0.027 Uiso 1 1 calc R . .
C34 C 0.12549(19) 0.25980(9) -0.02383(14) 0.0248(5) Uani 1 1 d . . .
H34A H 0.1044 0.2801 -0.0605 0.03 Uiso 1 1 calc R . .
H34B H 0.0906 0.2344 -0.0397 0.03 Uiso 1 1 calc R . .
C35 C 0.0988(2) 0.27400(9) 0.04069(15) 0.0273(6) Uani 1 1 d . . .
H35A H 0.0269 0.2761 0.0317 0.033 Uiso 1 1 calc R . .
H35B H 0.1268 0.301 0.0532 0.033 Uiso 1 1 calc R . .
C36 C 0.1365(2) 0.24540(11) 0.10010(15) 0.0311(6) Uani 1 1 d . . .
H36A H 0.1019 0.2194 0.0902 0.037 Uiso 1 1 calc R . .
H36B H 0.1228 0.2566 0.1423 0.037 Uiso 1 1 calc R . .
C37 C 0.24648(18) 0.23848(9) 0.11208(13) 0.0216(5) Uani 1 1 d . . .
H37A H 0.2816 0.2641 0.1256 0.026 Uiso 1 1 calc R . .
H37B H 0.2687 0.219 0.15 0.026 Uiso 1 1 calc R . .
C38 C 0.48484(16) 0.24120(7) 0.10676(11) 0.0149(4) Uani 1 1 d . . .
H38 H 0.5504 0.2304 0.1058 0.018 Uiso 1 1 calc R . .
C39 C 0.49117(17) 0.24823(7) 0.18354(12) 0.0168(4) Uani 1 1 d . . .
H39A H 0.4318 0.2624 0.1885 0.02 Uiso 1 1 calc R . .
H39B H 0.4946 0.2221 0.2074 0.02 Uiso 1 1 calc R . .
C40 C 0.58127(18) 0.27315(8) 0.21630(13) 0.0219(5) Uani 1 1 d . . .
H40A H 0.6407 0.2583 0.2135 0.026 Uiso 1 1 calc R . .
H40B H 0.5841 0.2776 0.2654 0.026 Uiso 1 1 calc R . .
C41 C 0.5788(2) 0.31362(8) 0.18010(14) 0.0261(5) Uani 1 1 d . . .
H41A H 0.5234 0.3297 0.1873 0.031 Uiso 1 1 calc R . .
H41B H 0.6398 0.3285 0.2002 0.031 Uiso 1 1 calc R . .
C42 C 0.5679(2) 0.30790(9) 0.10317(14) 0.0272(6) Uani 1 1 d . . .
H42A H 0.6274 0.2949 0.0959 0.033 Uiso 1 1 calc R . .
H42B H 0.5614 0.3345 0.0804 0.033 Uiso 1 1 calc R . .
C43 C 0.4789(2) 0.28217(8) 0.07041(13) 0.0206(5) Uani 1 1 d . . .
H43A H 0.4758 0.278 0.0212 0.025 Uiso 1 1 calc R . .
H43B H 0.4187 0.2963 0.0737 0.025 Uiso 1 1 calc R . .
C44 C 0.42118(17) 0.20423(7) -0.02529(11) 0.0151(4) Uani 1 1 d . . .
H44 H 0.4034 0.2318 -0.0441 0.018 Uiso 1 1 calc R . .
C45 C 0.35708(17) 0.17442(8) -0.07479(11) 0.0170(4) Uani 1 1 d . . .
H45A H 0.37 0.1469 -0.0562 0.02 Uiso 1 1 calc R . .
H45B H 0.2875 0.1806 -0.0786 0.02 Uiso 1 1 calc R . .
C46 C 0.3768(2) 0.17617(8) -0.14614(12) 0.0229(5) Uani 1 1 d . . .
H46A H 0.3369 0.1556 -0.176 0.028 Uiso 1 1 calc R . .
H46B H 0.3572 0.2028 -0.1669 0.028 Uiso 1 1 calc R . .
C48 C 0.4836(2) 0.16907(9) -0.14246(15) 0.0273(6) Uani 1 1 d . . .
H48A H 0.4949 0.1714 -0.1889 0.033 Uiso 1 1 calc R . .
H48B H 0.5022 0.1416 -0.1253 0.033 Uiso 1 1 calc R . .
C49 C 0.5461(2) 0.19965(8) -0.09476(13) 0.0226(5) Uani 1 1 d . . .
H49A H 0.5302 0.2269 -0.1138 0.027 Uiso 1 1 calc R . .
H49B H 0.6158 0.1944 -0.0921 0.027 Uiso 1 1 calc R . .
C50 C 0.52941(17) 0.19782(8) -0.02260(12) 0.0177(4) Uani 1 1 d . . .
H50A H 0.569 0.2188 0.0065 0.021 Uiso 1 1 calc R . .
H50B H 0.5507 0.1714 -0.0018 0.021 Uiso 1 1 calc R . .
C51 C 0.82217(17) 0.42248(7) 0.08587(11) 0.0153(4) Uani 1 1 d . . .
C52 C 0.72779(17) 0.42039(8) 0.09461(12) 0.0179(4) Uani 1 1 d . . .
H52 H 0.7095 0.3979 0.1175 0.021 Uiso 1 1 calc R . .
C53 C 0.65945(18) 0.45056(8) 0.07053(13) 0.0218(5) Uani 1 1 d . . .
C54 C 0.6815(2) 0.48311(9) 0.03495(14) 0.0251(5) Uani 1 1 d . . .
H54 H 0.6346 0.5035 0.0187 0.03 Uiso 1 1 calc R . .
C55 C 0.7739(2) 0.48528(8) 0.02353(13) 0.0223(5) Uani 1 1 d . A .
C56 C 0.84271(19) 0.45574(8) 0.04888(12) 0.0189(4) Uani 1 1 d . . .
H56 H 0.9059 0.4581 0.0409 0.023 Uiso 1 1 calc R . .
C57 C 0.5591(2) 0.44742(10) 0.08183(18) 0.0326(6) Uani 1 1 d . . .
C58 C 0.7981(3) 0.51927(9) -0.01624(16) 0.0325(6) Uani 1 1 d . . .
F4A F 0.8318(6) 0.5062(2) -0.0685(4) 0.0735(8) Uani 0.4 1 d P A 1
F5A F 0.7497(6) 0.5537(2) -0.0096(4) 0.0735(8) Uani 0.4 1 d P A 1
F6A F 0.8867(6) 0.5375(2) 0.0195(4) 0.0735(8) Uani 0.4 1 d P A 1
F4B F 0.7272(4) 0.52936(15) -0.0701(3) 0.0735(8) Uani 0.6 1 d P A 2
F5B F 0.8182(4) 0.55232(16) 0.0193(3) 0.0735(8) Uani 0.6 1 d P A 2
F6B F 0.8768(4) 0.51495(16) -0.0402(3) 0.0735(8) Uani 0.6 1 d P A 2
C59 C 1.01325(16) 0.40461(7) 0.13980(11) 0.0138(4) Uani 1 1 d . . .
C60 C 1.03285(17) 0.44209(7) 0.17169(11) 0.0155(4) Uani 1 1 d . . .
H60 H 0.9796 0.4585 0.1757 0.019 Uiso 1 1 calc R . .
C61 C 1.12681(18) 0.45621(7) 0.19764(12) 0.0165(4) Uani 1 1 d . B .
C62 C 1.20693(17) 0.43320(8) 0.19289(12) 0.0173(4) Uani 1 1 d . . .
H62 H 1.2716 0.443 0.2095 0.021 Uiso 1 1 calc R . .
C63 C 1.18967(17) 0.39573(8) 0.16335(12) 0.0182(4) Uani 1 1 d . . .
C64 C 1.09489(17) 0.38167(7) 0.13782(12) 0.0168(4) Uani 1 1 d . . .
H64 H 1.0855 0.3555 0.1184 0.02 Uiso 1 1 calc R . .
C65 C 1.1420(2) 0.49683(8) 0.22981(16) 0.0265(5) Uani 1 1 d . . .
F7A F 1.0935(3) 0.52486(9) 0.1886(2) 0.0585(5) Uani 0.78 1 d P B 1
F8A F 1.2336(3) 0.50809(10) 0.24814(19) 0.0585(5) Uani 0.78 1 d P B 1
F9A F 1.1077(3) 0.49912(9) 0.28570(19) 0.0585(5) Uani 0.78 1 d P B 1
F7B F 1.0641(9) 0.5205(3) 0.2226(7) 0.0585(5) Uani 0.22 1 d P B 2
F8B F 1.2202(11) 0.5165(4) 0.2197(7) 0.0585(5) Uani 0.22 1 d P B 2
F9B F 1.1666(10) 0.4935(3) 0.3011(7) 0.0585(5) Uani 0.22 1 d P B 2
C66 C 1.27186(19) 0.36984(10) 0.15544(16) 0.0289(6) Uani 1 1 d . . .
C67 C 0.89646(16) 0.36081(7) 0.03946(11) 0.0130(4) Uani 1 1 d . . .
C68 C 0.95042(16) 0.37201(7) -0.00698(11) 0.0137(4) Uani 1 1 d . . .
H68 H 0.9939 0.3941 0.0038 0.016 Uiso 1 1 calc R . .
C69 C 0.94224(16) 0.35165(7) -0.06866(11) 0.0143(4) Uani 1 1 d . C .
C70 C 0.88044(17) 0.31902(8) -0.08675(12) 0.0173(4) Uani 1 1 d . . .
H70 H 0.8764 0.3047 -0.1282 0.021 Uiso 1 1 calc R . .
C71 C 0.82490(17) 0.30814(7) -0.04200(12) 0.0168(4) Uani 1 1 d . D .
C72 C 0.83177(16) 0.32890(7) 0.01912(12) 0.0159(4) Uani 1 1 d . . .
H72 H 0.7911 0.3211 0.0479 0.019 Uiso 1 1 calc R . .
C73 C 0.9995(2) 0.36600(8) -0.11693(14) 0.0231(5) Uani 1 1 d . . .
F13A F 1.0943(2) 0.37241(10) -0.08351(15) 0.0521(5) Uani 0.85 1 d P C 1
F14A F 0.9711(2) 0.40070(9) -0.14469(16) 0.0521(5) Uani 0.85 1 d P C 1
F15A F 1.0057(2) 0.33955(12) -0.16419(18) 0.0521(5) Uani 0.85 1 d P C 1
F14B F 0.9326(14) 0.3852(5) -0.1742(9) 0.0521(5) Uani 0.15 1 d P C 2
F13B F 1.0672(14) 0.3934(5) -0.0946(9) 0.0521(5) Uani 0.15 1 d P C 2
F15B F 1.0344(15) 0.3356(7) -0.1491(11) 0.0521(5) Uani 0.15 1 d P C 2
C74 C 0.7583(2) 0.27289(9) -0.05978(15) 0.0286(6) Uani 1 1 d . . .
F16A F 0.6742(4) 0.27971(14) -0.0393(3) 0.0422(5) Uani 0.49 1 d P D 1
F17A F 0.7294(4) 0.26325(15) -0.1251(3) 0.0422(5) Uani 0.49 1 d P D 1
F18A F 0.7981(4) 0.23949(14) -0.0282(2) 0.0422(5) Uani 0.49 1 d P D 1
F16B F 0.6980(4) 0.26762(14) -0.0221(3) 0.0422(5) Uani 0.51 1 d P D 2
F17B F 0.7083(4) 0.27479(14) -0.1277(3) 0.0422(5) Uani 0.51 1 d P D 2
F18B F 0.8105(3) 0.23770(13) -0.0576(2) 0.0422(5) Uani 0.51 1 d P D 2
C75 C 0.88207(16) 0.35927(7) 0.17229(11) 0.0140(4) Uani 1 1 d . . .
C76 C 0.90420(18) 0.31818(8) 0.17921(12) 0.0188(4) Uani 1 1 d . . .
H76 H 0.9312 0.3054 0.1459 0.023 Uiso 1 1 calc R . .
C77 C 0.88788(19) 0.29549(8) 0.23334(13) 0.0212(5) Uani 1 1 d . E .
C78 C 0.84955(18) 0.31253(9) 0.28338(13) 0.0220(5) Uani 1 1 d . . .
H78 H 0.8366 0.2968 0.3195 0.026 Uiso 1 1 calc R . .
C79 C 0.83057(17) 0.35350(8) 0.27921(12) 0.0175(4) Uani 1 1 d . F .
C80 C 0.84717(16) 0.37627(7) 0.22542(11) 0.0158(4) Uani 1 1 d . . .
H80 H 0.8345 0.4043 0.2245 0.019 Uiso 1 1 calc R . .
C81 C 0.9124(3) 0.25188(10) 0.23894(19) 0.0369(7) Uani 1 1 d . . .
F19A F 0.8426(5) 0.22816(17) 0.2525(3) 0.0464(5) Uani 0.65 1 d P E 1
F20A F 0.9752(3) 0.24430(10) 0.3041(2) 0.0464(5) Uani 0.65 1 d P E 1
F21A F 0.9586(3) 0.23858(10) 0.1963(2) 0.0464(5) Uani 0.65 1 d P E 1
F19B F 0.8329(9) 0.2305(3) 0.2364(5) 0.0464(5) Uani 0.35 1 d P E 2
F20B F 0.9981(5) 0.24239(19) 0.2765(4) 0.0464(5) Uani 0.35 1 d P E 2
F21B F 0.9120(5) 0.23492(19) 0.1730(4) 0.0464(5) Uani 0.35 1 d P E 2
C82 C 0.7894(2) 0.37219(10) 0.33337(14) 0.0255(5) Uani 1 1 d . . .
F22A F 0.7080(2) 0.35400(10) 0.34002(14) 0.0379(4) Uani 0.75 1 d P F 1
F23A F 0.7665(2) 0.41130(10) 0.32197(14) 0.0379(4) Uani 0.75 1 d P F 1
F24A F 0.8514(2) 0.37093(10) 0.39599(15) 0.0379(4) Uani 0.75 1 d P F 1
F22B F 0.6924(7) 0.3660(3) 0.3207(4) 0.0379(4) Uani 0.25 1 d P F 2
F23B F 0.8047(6) 0.4127(3) 0.3380(4) 0.0379(4) Uani 0.25 1 d P F 2
F24B F 0.8313(7) 0.3572(3) 0.3969(5) 0.0379(4) Uani 0.25 1 d P F 2
F1 F 0.49320(16) 0.43630(10) 0.02524(14) 0.0664(8) Uani 1 1 d . . .
F2 F 0.52683(17) 0.48208(7) 0.09938(15) 0.0581(7) Uani 1 1 d . . .
F3 F 0.55362(15) 0.42145(8) 0.13082(15) 0.0613(8) Uani 1 1 d . . .
F10 F 1.26860(16) 0.33285(7) 0.18208(11) 0.0456(5) Uani 1 1 d . . .
F11 F 1.27068(15) 0.36340(7) 0.08922(11) 0.0413(5) Uani 1 1 d . . .
F12 F 1.35855(14) 0.38454(8) 0.18623(16) 0.0682(9) Uani 1 1 d . . .
P1 P 0.37612(4) 0.050031(18) 0.17347(3) 0.01344(11) Uani 1 1 d . . .
P2 P 0.26727(4) 0.111912(17) 0.07640(3) 0.01099(10) Uani 1 1 d . . .
P3 P 0.39661(4) 0.202452(17) 0.06140(3) 0.01148(10) Uani 1 1 d . . .
Cl1 Cl 0.47860(4) 0.103200(18) 0.04262(3) 0.01844(11) Uani 1 1 d . . .
Ru1 Ru 0.414293(12) 0.141624(5) 0.122572(9) 0.01050(5) Uani 1 1 d . . .
B1 B 0.90315(18) 0.38671(8) 0.11011(12) 0.0137(4) Uani 1 1 d . . .
N1 N 0.44374(14) 0.08939(6) 0.18812(10) 0.0142(3) Uani 1 1 d . . .
N2 N 0.56585(15) 0.14957(7) 0.17543(12) 0.0173(4) Uani 1 1 d . . .
C100 C 0.3045(3) 0.30289(11) -0.15869(17) 0.0381(8) Uani 1 1 d . . .
C101 C 0.3016(3) 0.33153(11) -0.1087(2) 0.0415(8) Uani 1 1 d . . .
H101 H 0.2421 0.336 -0.0961 0.05 Uiso 1 1 calc R . .
C105 C 0.3913(3) 0.29731(14) -0.1764(2) 0.0516(10) Uani 1 1 d . . .
H105 H 0.3953 0.2777 -0.21 0.062 Uiso 1 1 calc R . .
C106 C 0.2181(3) 0.27817(14) -0.1919(2) 0.0522(10) Uani 1 1 d . . .
H10A H 0.2022 0.2824 -0.2417 0.078 Uiso 1 1 calc R . .
H10B H 0.1623 0.2861 -0.1742 0.078 Uiso 1 1 calc R . .
H10C H 0.2328 0.2497 -0.1817 0.078 Uiso 1 1 calc R . .
C102 C 0.3836(4) 0.35368(13) -0.0771(2) 0.0533(10) Uani 1 1 d . . .
H102 H 0.3808 0.3727 -0.0423 0.064 Uiso 1 1 calc R . .
C103 C 0.4696(3) 0.34769(16) -0.0969(3) 0.0631(14) Uani 1 1 d . . .
H103 H 0.5264 0.3628 -0.0765 0.076 Uiso 1 1 calc R . .
C104 C 0.4713(3) 0.31933(17) -0.1467(3) 0.0616(13) Uani 1 1 d . . .
H104 H 0.53 0.3152 -0.1605 0.074 Uiso 1 1 calc R . .
C108 C -0.2655(2) 0.07110(14) 0.10926(18) 0.0432(9) Uani 1 1 d . . .
H108 H -0.277 0.0447 0.1234 0.052 Uiso 1 1 calc R . .
C109 C -0.2278(3) 0.09857(13) 0.1587(2) 0.0475(9) Uani 1 1 d . . .
H109 H -0.2117 0.091 0.2058 0.057 Uiso 1 1 calc R . .
C107 C -0.2877(3) 0.07906(19) 0.0409(2) 0.0630(14) Uani 1 1 d . . .
C110 C -0.2132(4) 0.13725(15) 0.1406(4) 0.0684(15) Uani 1 1 d . . .
H110 H -0.1887 0.1568 0.175 0.082 Uiso 1 1 calc R . .
C112 C -0.2722(3) 0.11813(19) 0.0199(3) 0.0676(16) Uani 1 1 d . . .
H112 H -0.286 0.1252 -0.0274 0.081 Uiso 1 1 calc R . .
C111 C -0.2338(4) 0.1476(2) 0.0739(4) 0.095(3) Uani 1 1 d . . .
H111 H -0.2232 0.1744 0.0616 0.114 Uiso 1 1 calc R . .
C113 C -0.3299(4) 0.0512(3) -0.0110(3) 0.124(4) Uani 1 1 d . . .
H11A H -0.296 0.0254 -0.0012 0.186 Uiso 1 1 calc R . .
H11B H -0.3239 0.0613 -0.0555 0.186 Uiso 1 1 calc R . .
H11C H -0.399 0.0476 -0.0121 0.186 Uiso 1 1 calc R . .
HY1 H 0.391(3) 0.1591(14) 0.192(2) 0.041(12) Uiso 1 1 d . . .
HY3 H 0.589(3) 0.1431(12) 0.146(2) 0.035(11) Uiso 1 1 d . . .
HY4 H 0.587(3) 0.1753(13) 0.185(2) 0.042(11) Uiso 1 1 d . . .
HY2 H 0.364(4) 0.1743(16) 0.167(3) 0.063(16) Uiso 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 0 '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'
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'
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'
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 N1 116.9(2) . . ?
C6 C1 C2 117.9(2) . . ?
N1 C1 C2 125.2(2) . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C1 120.9(2) . . ?
C5 C6 N2 122.2(2) . . ?
C1 C6 N2 116.9(2) . . ?
C8 C7 C12 119.8(2) . . ?
C8 C7 P1 116.5(2) . . ?
C12 C7 P1 123.7(2) . . ?
C7 C8 C9 119.4(3) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 119.9(3) . . ?
C11 C12 H12 120 . . ?
C7 C12 H12 120 . . ?
C18 C13 C14 119.6(2) . . ?
C18 C13 P1 120.1(2) . . ?
C14 C13 P1 120.2(2) . . ?
C15 C14 C13 119.7(3) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 120.1(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 120.2(3) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
P1 C19 P2 109.50(12) . . ?
P1 C19 H19A 109.8 . . ?
P2 C19 H19A 109.8 . . ?
P1 C19 H19B 109.8 . . ?
P2 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
C25 C20 C21 118.4(2) . . ?
C25 C20 P2 120.10(18) . . ?
C21 C20 P2 121.25(19) . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.7(3) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C20 120.1(3) . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
C31 C26 C27 119.0(2) . . ?
C31 C26 P2 121.16(19) . . ?
C27 C26 P2 119.63(19) . . ?
C28 C27 C26 120.4(2) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120 . . ?
C27 C28 H28 120 . . ?
C30 C29 C28 120.0(3) . . ?
C30 C29 H29 120 . . ?
C28 C29 H29 120 . . ?
C29 C30 C31 120.3(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C26 C31 C30 120.3(3) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C37 C32 C33 108.6(2) . . ?
C37 C32 P3 113.63(16) . . ?
C33 C32 P3 118.24(17) . . ?
C37 C32 H32 105.1 . . ?
C33 C32 H32 105.1 . . ?
P3 C32 H32 105.1 . . ?
C34 C33 C32 110.5(2) . . ?
C34 C33 H33A 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C35 C34 C33 111.3(2) . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108 . . ?
C34 C35 C36 111.4(2) . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 108 . . ?
C35 C36 C37 111.2(2) . . ?
C35 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108 . . ?
C32 C37 C36 110.5(2) . . ?
C32 C37 H37A 109.6 . . ?
C36 C37 H37A 109.6 . . ?
C32 C37 H37B 109.6 . . ?
C36 C37 H37B 109.6 . . ?
H37A C37 H37B 108.1 . . ?
C43 C38 C39 108.85(19) . . ?
C43 C38 P3 115.45(16) . . ?
C39 C38 P3 117.30(16) . . ?
C43 C38 H38 104.6 . . ?
C39 C38 H38 104.6 . . ?
P3 C38 H38 104.6 . . ?
C40 C39 C38 110.4(2) . . ?
C40 C39 H39A 109.6 . . ?
C38 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C38 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C39 C40 C41 110.9(2) . . ?
C39 C40 H40A 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 108 . . ?
C42 C41 C40 110.9(2) . . ?
C42 C41 H41A 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 108 . . ?
C41 C42 C43 111.7(2) . . ?
C41 C42 H42A 109.3 . . ?
C43 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
C43 C42 H42B 109.3 . . ?
H42A C42 H42B 107.9 . . ?
C42 C43 C38 110.5(2) . . ?
C42 C43 H43A 109.5 . . ?
C38 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C38 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C45 C44 C50 110.88(19) . . ?
C45 C44 P3 111.47(16) . . ?
C50 C44 P3 112.58(15) . . ?
C45 C44 H44 107.2 . . ?
C50 C44 H44 107.2 . . ?
P3 C44 H44 107.2 . . ?
C46 C45 C44 111.6(2) . . ?
C46 C45 H45A 109.3 . . ?
C44 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
C44 C45 H45B 109.3 . . ?
H45A C45 H45B 108 . . ?
C48 C46 C45 111.2(2) . . ?
C48 C46 H46A 109.4 . . ?
C45 C46 H46A 109.4 . . ?
C48 C46 H46B 109.4 . . ?
C45 C46 H46B 109.4 . . ?
H46A C46 H46B 108 . . ?
C46 C48 C49 110.0(2) . . ?
C46 C48 H48A 109.7 . . ?
C49 C48 H48A 109.7 . . ?
C46 C48 H48B 109.7 . . ?
C49 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
C48 C49 C50 111.6(2) . . ?
C48 C49 H49A 109.3 . . ?
C50 C49 H49A 109.3 . . ?
C48 C49 H49B 109.3 . . ?
C50 C49 H49B 109.3 . . ?
H49A C49 H49B 108 . . ?
C49 C50 C44 110.5(2) . . ?
C49 C50 H50A 109.5 . . ?
C44 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C44 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C52 C51 C56 116.0(2) . . ?
C52 C51 B1 123.2(2) . . ?
C56 C51 B1 120.6(2) . . ?
C51 C52 C53 121.6(2) . . ?
C51 C52 H52 119.2 . . ?
C53 C52 H52 119.2 . . ?
C54 C53 C52 121.3(2) . . ?
C54 C53 C57 118.7(2) . . ?
C52 C53 C57 119.9(3) . . ?
C53 C54 C55 118.3(2) . . ?
C53 C54 H54 120.9 . . ?
C55 C54 H54 120.9 . . ?
C54 C55 C56 120.5(2) . . ?
C54 C55 C58 119.2(3) . . ?
C56 C55 C58 120.4(3) . . ?
C55 C56 C51 122.3(2) . . ?
C55 C56 H56 118.9 . . ?
C51 C56 H56 118.9 . . ?
F2 C57 F3 106.4(3) . . ?
F2 C57 F1 104.8(3) . . ?
F3 C57 F1 107.1(3) . . ?
F2 C57 C53 112.6(3) . . ?
F3 C57 C53 113.1(2) . . ?
F1 C57 C53 112.2(3) . . ?
F5B C58 F4B 104.5(4) . . ?
F5B C58 F6B 101.7(4) . . ?
F4B C58 F6B 105.3(4) . . ?
F5B C58 F4A 129.6(5) . . ?
F4B C58 F4A 77.5(5) . . ?
F4B C58 F5A 64.4(4) . . ?
F6B C58 F5A 128.1(4) . . ?
F4A C58 F5A 130.0(5) . . ?
F5B C58 F6A 46.8(4) . . ?
F4B C58 F6A 134.5(4) . . ?
F6B C58 F6A 61.0(5) . . ?
F4A C58 F6A 95.5(6) . . ?
F5A C58 F6A 89.6(5) . . ?
F5B C58 C55 113.5(3) . . ?
F4B C58 C55 114.0(3) . . ?
F6B C58 C55 116.4(3) . . ?
F4A C58 C55 110.7(4) . . ?
F5A C58 C55 113.7(4) . . ?
F6A C58 C55 110.5(3) . . ?
C64 C59 C60 115.6(2) . . ?
C64 C59 B1 120.7(2) . . ?
C60 C59 B1 123.7(2) . . ?
C61 C60 C59 122.5(2) . . ?
C61 C60 H60 118.7 . . ?
C59 C60 H60 118.7 . . ?
C60 C61 C62 120.6(2) . . ?
C60 C61 C65 119.5(2) . . ?
C62 C61 C65 119.8(2) . . ?
C63 C62 C61 118.0(2) . . ?
C63 C62 H62 121 . . ?
C61 C62 H62 121 . . ?
C62 C63 C64 121.0(2) . . ?
C62 C63 C66 120.8(2) . . ?
C64 C63 C66 118.2(2) . . ?
C63 C64 C59 122.3(2) . . ?
C63 C64 H64 118.9 . . ?
C59 C64 H64 118.9 . . ?
F8A C65 F7A 107.2(3) . . ?
F8A C65 F7B 126.5(6) . . ?
F8A C65 F9A 106.8(3) . . ?
F7A C65 F9A 104.3(3) . . ?
F7B C65 F9A 65.9(7) . . ?
F7A C65 F8B 83.0(6) . . ?
F7B C65 F8B 112.7(8) . . ?
F9A C65 F8B 126.0(6) . . ?
F8A C65 F9B 76.0(6) . . ?
F7A C65 F9B 131.2(5) . . ?
F7B C65 F9B 98.3(8) . . ?
F8B C65 F9B 101.1(8) . . ?
F8A C65 C61 114.0(3) . . ?
F7A C65 C61 111.9(3) . . ?
F7B C65 C61 117.6(5) . . ?
F9A C65 C61 112.0(3) . . ?
F8B C65 C61 114.3(6) . . ?
F9B C65 C61 110.2(5) . . ?
F12 C66 F11 107.6(3) . . ?
F12 C66 F10 105.8(3) . . ?
F11 C66 F10 104.8(2) . . ?
F12 C66 C63 113.2(2) . . ?
F11 C66 C63 112.4(2) . . ?
F10 C66 C63 112.4(3) . . ?
C72 C67 C68 115.8(2) . . ?
C72 C67 B1 122.99(19) . . ?
C68 C67 B1 121.0(2) . . ?
C69 C68 C67 121.9(2) . . ?
C69 C68 H68 119.1 . . ?
C67 C68 H68 119.1 . . ?
C70 C69 C68 121.5(2) . . ?
C70 C69 C73 119.4(2) . . ?
C68 C69 C73 119.1(2) . . ?
C71 C70 C69 117.3(2) . . ?
C71 C70 H70 121.3 . . ?
C69 C70 H70 121.3 . . ?
C70 C71 C72 121.2(2) . . ?
C70 C71 C74 118.6(2) . . ?
C72 C71 C74 120.2(2) . . ?
C71 C72 C67 122.2(2) . . ?
C71 C72 H72 118.9 . . ?
C67 C72 H72 118.9 . . ?
F14A C73 F15A 110.7(3) . . ?
F14A C73 F13B 69.6(9) . . ?
F15A C73 F13B 122.4(7) . . ?
F14A C73 F15B 124.5(9) . . ?
F13B C73 F15B 111.0(12) . . ?
F14A C73 F13A 103.5(3) . . ?
F15A C73 F13A 103.1(3) . . ?
F15B C73 F13A 85.5(9) . . ?
F15A C73 F14B 82.5(7) . . ?
F13B C73 F14B 103.9(11) . . ?
F15B C73 F14B 101.2(11) . . ?
F13A C73 F14B 133.9(7) . . ?
F14A C73 C69 113.9(2) . . ?
F15A C73 C69 113.7(3) . . ?
F13B C73 C69 117.8(7) . . ?
F15B C73 C69 113.1(9) . . ?
F13A C73 C69 111.3(2) . . ?
F14B C73 C69 107.9(6) . . ?
F16B C74 F17A 117.9(4) . . ?
F16B C74 F18A 82.4(4) . . ?
F17A C74 F18A 105.1(4) . . ?
F17A C74 F16A 105.3(4) . . ?
F18A C74 F16A 106.8(4) . . ?
F16B C74 F17B 109.9(4) . . ?
F18A C74 F17B 124.3(3) . . ?
F16A C74 F17B 91.3(4) . . ?
F16B C74 F18B 107.1(4) . . ?
F17A C74 F18B 81.6(3) . . ?
F16A C74 F18B 129.0(4) . . ?
F17B C74 F18B 102.1(3) . . ?
F16B C74 C71 116.0(3) . . ?
F17A C74 C71 116.9(3) . . ?
F18A C74 C71 112.1(3) . . ?
F16A C74 C71 109.9(3) . . ?
F17B C74 C71 109.8(3) . . ?
F18B C74 C71 111.1(3) . . ?
C76 C75 C80 115.5(2) . . ?
C76 C75 B1 122.8(2) . . ?
C80 C75 B1 121.5(2) . . ?
C77 C76 C75 122.1(2) . . ?
C77 C76 H76 119 . . ?
C75 C76 H76 119 . . ?
C78 C77 C76 121.3(2) . . ?
C78 C77 C81 118.2(2) . . ?
C76 C77 C81 120.5(2) . . ?
C77 C78 C79 117.8(2) . . ?
C77 C78 H78 121.1 . . ?
C79 C78 H78 121.1 . . ?
C80 C79 C78 121.0(2) . . ?
C80 C79 C82 120.9(2) . . ?
C78 C79 C82 118.0(2) . . ?
C79 C80 C75 122.2(2) . . ?
C79 C80 H80 118.9 . . ?
C75 C80 H80 118.9 . . ?
F21A C81 F20B 75.3(4) . . ?
F21A C81 F19B 111.1(6) . . ?
F20B C81 F19B 123.7(5) . . ?
F21A C81 F19A 117.1(4) . . ?
F20B C81 F19A 111.5(4) . . ?
F21A C81 F20A 104.6(3) . . ?
F19B C81 F20A 105.8(5) . . ?
F19A C81 F20A 91.8(3) . . ?
F20B C81 F21B 103.2(5) . . ?
F19B C81 F21B 86.9(6) . . ?
F19A C81 F21B 97.0(5) . . ?
F20A C81 F21B 130.0(4) . . ?
F21A C81 C77 115.8(3) . . ?
F20B C81 C77 116.6(4) . . ?
F19B C81 C77 109.9(5) . . ?
F19A C81 C77 114.7(4) . . ?
F20A C81 C77 109.0(3) . . ?
F21B C81 C77 111.4(3) . . ?
F22A C82 F24A 105.6(3) . . ?
F24A C82 F22B 124.6(4) . . ?
F22A C82 F23A 106.2(3) . . ?
F24A C82 F23A 105.2(3) . . ?
F22B C82 F23A 85.8(5) . . ?
F22A C82 F24B 85.7(4) . . ?
F22B C82 F24B 107.8(5) . . ?
F23A C82 F24B 123.0(5) . . ?
F22A C82 F23B 124.5(4) . . ?
F24A C82 F23B 84.9(4) . . ?
F22B C82 F23B 107.5(6) . . ?
F24B C82 F23B 105.9(6) . . ?
F22A C82 C79 112.8(3) . . ?
F24A C82 C79 112.8(3) . . ?
F22B C82 C79 111.3(4) . . ?
F23A C82 C79 113.5(2) . . ?
F24B C82 C79 111.9(5) . . ?
F23B C82 C79 112.1(4) . . ?
N1 P1 C13 116.06(11) . . ?
N1 P1 C7 111.99(11) . . ?
C13 P1 C7 108.75(12) . . ?
N1 P1 C19 104.39(10) . . ?
C13 P1 C19 107.11(11) . . ?
C7 P1 C19 107.98(11) . . ?
C26 P2 C20 102.89(11) . . ?
C26 P2 C19 100.76(11) . . ?
C20 P2 C19 101.34(11) . . ?
C26 P2 Ru1 121.08(8) . . ?
C20 P2 Ru1 124.56(8) . . ?
C19 P2 Ru1 101.67(8) . . ?
C32 P3 C44 103.99(10) . . ?
C32 P3 C38 109.37(10) . . ?
C44 P3 C38 99.99(10) . . ?
C32 P3 Ru1 111.10(8) . . ?
C44 P3 Ru1 119.81(8) . . ?
C38 P3 Ru1 111.67(8) . . ?
N2 Ru1 N1 77.40(8) . . ?
N2 Ru1 P2 161.14(6) . . ?
N1 Ru1 P2 85.19(5) . . ?
N2 Ru1 P3 96.51(6) . . ?
N1 Ru1 P3 173.11(5) . . ?
P2 Ru1 P3 101.22(2) . . ?
N2 Ru1 Cl1 83.95(6) . . ?
N1 Ru1 Cl1 86.10(6) . . ?
P2 Ru1 Cl1 87.75(2) . . ?
P3 Ru1 Cl1 96.73(2) . . ?
N2 Ru1 HY1 85.4(16) . . ?
N1 Ru1 HY1 79.2(17) . . ?
P2 Ru1 HY1 98.6(15) . . ?
P3 Ru1 HY1 97.1(17) . . ?
Cl1 Ru1 HY1 163.5(17) . . ?
N2 Ru1 HY2 99.3(18) . . ?
N1 Ru1 HY2 104.0(19) . . ?
P2 Ru1 HY2 91.9(17) . . ?
P3 Ru1 HY2 73.4(19) . . ?
Cl1 Ru1 HY2 169.8(19) . . ?
HY1 Ru1 HY2 26(2) . . ?
C59 B1 C75 105.48(17) . . ?
C59 B1 C51 112.01(19) . . ?
C75 B1 C51 112.48(19) . . ?
C59 B1 C67 110.51(18) . . ?
C75 B1 C67 112.67(19) . . ?
C51 B1 C67 103.84(17) . . ?
C1 N1 P1 124.11(17) . . ?
C1 N1 Ru1 113.75(15) . . ?
P1 N1 Ru1 122.03(10) . . ?
C6 N2 Ru1 110.85(15) . . ?
C6 N2 HY3 115(3) . . ?
Ru1 N2 HY3 98(3) . . ?
C6 N2 HY4 110(3) . . ?
Ru1 N2 HY4 117(3) . . ?
HY3 N2 HY4 105(4) . . ?
C105 C100 C101 117.9(4) . . ?
C105 C100 C106 119.8(4) . . ?
C101 C100 C106 122.3(3) . . ?
C102 C101 C100 121.6(4) . . ?
C102 C101 H101 119.2 . . ?
C100 C101 H101 119.2 . . ?
C104 C105 C100 121.0(5) . . ?
C104 C105 H105 119.5 . . ?
C100 C105 H105 119.5 . . ?
C100 C106 H10A 109.5 . . ?
C100 C106 H10B 109.5 . . ?
H10A C106 H10B 109.5 . . ?
C100 C106 H10C 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C103 C102 C101 119.0(4) . . ?
C103 C102 H102 120.5 . . ?
C101 C102 H102 120.5 . . ?
C104 C103 C102 118.9(4) . . ?
C104 C103 H103 120.6 . . ?
C102 C103 H103 120.6 . . ?
C105 C104 C103 121.7(4) . . ?
C105 C104 H104 119.2 . . ?
C103 C104 H104 119.2 . . ?
C107 C108 C109 124.0(5) . . ?
C107 C108 H108 118 . . ?
C109 C108 H108 118 . . ?
C108 C109 C110 119.7(5) . . ?
C108 C109 H109 120.1 . . ?
C110 C109 H109 120.1 . . ?
C108 C107 C112 118.2(5) . . ?
C108 C107 C113 124.6(7) . . ?
C112 C107 C113 117.1(6) . . ?
C111 C110 C109 119.8(6) . . ?
C111 C110 H110 120.1 . . ?
C109 C110 H110 120.1 . . ?
C107 C112 C111 117.1(4) . . ?
C107 C112 H112 121.5 . . ?
C111 C112 H112 121.5 . . ?
C110 C111 C112 121.1(6) . . ?
C110 C111 H111 119.4 . . ?
C112 C111 H111 119.4 . . ?
C107 C113 H11A 109.5 . . ?
C107 C113 H11B 109.5 . . ?
H11A C113 H11B 109.5 . . ?
C107 C113 H11C 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
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 1.400(3) . ?
C1 N1 1.401(3) . ?
C1 C2 1.403(3) . ?
C2 C3 1.392(4) . ?
C2 H2 0.95 . ?
C3 C4 1.379(4) . ?
C3 H3 0.95 . ?
C4 C5 1.396(4) . ?
C4 H4 0.95 . ?
C5 C6 1.388(3) . ?
C5 H5 0.95 . ?
C6 N2 1.465(3) . ?
C7 C8 1.382(4) . ?
C7 C12 1.391(4) . ?
C7 P1 1.797(3) . ?
C8 C9 1.387(4) . ?
C8 H8 0.95 . ?
C9 C10 1.377(5) . ?
C9 H9 0.95 . ?
C10 C11 1.367(5) . ?
C10 H10 0.95 . ?
C11 C12 1.385(4) . ?
C11 H11 0.95 . ?
C12 H12 0.95 . ?
C13 C18 1.386(4) . ?
C13 C14 1.400(4) . ?
C13 P1 1.795(3) . ?
C14 C15 1.386(4) . ?
C14 H14 0.95 . ?
C15 C16 1.381(5) . ?
C15 H15 0.95 . ?
C16 C17 1.379(5) . ?
C16 H16 0.95 . ?
C17 C18 1.390(4) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C19 P1 1.804(2) . ?
C19 P2 1.854(2) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 C25 1.398(3) . ?
C20 C21 1.400(3) . ?
C20 P2 1.827(2) . ?
C21 C22 1.390(4) . ?
C21 H21 0.95 . ?
C22 C23 1.378(5) . ?
C22 H22 0.95 . ?
C23 C24 1.372(5) . ?
C23 H23 0.95 . ?
C24 C25 1.396(4) . ?
C24 H24 0.95 . ?
C25 H25 0.95 . ?
C26 C31 1.385(3) . ?
C26 C27 1.393(3) . ?
C26 P2 1.820(2) . ?
C27 C28 1.390(4) . ?
C27 H27 0.95 . ?
C28 C29 1.379(4) . ?
C28 H28 0.95 . ?
C29 C30 1.374(5) . ?
C29 H29 0.95 . ?
C30 C31 1.386(4) . ?
C30 H30 0.95 . ?
C31 H31 0.95 . ?
C32 C37 1.531(3) . ?
C32 C33 1.534(3) . ?
C32 P3 1.867(2) . ?
C32 H32 1 . ?
C33 C34 1.529(4) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 C35 1.515(4) . ?
C34 H34A 0.99 . ?
C34 H34B 0.99 . ?
C35 C36 1.517(4) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 C37 1.537(4) . ?
C36 H36A 0.99 . ?
C36 H36B 0.99 . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 C43 1.540(3) . ?
C38 C39 1.542(3) . ?
C38 P3 1.867(2) . ?
C38 H38 1 . ?
C39 C40 1.526(3) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 C41 1.528(4) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 C42 1.528(4) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
C42 C43 1.530(4) . ?
C42 H42A 0.99 . ?
C42 H42B 0.99 . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C44 C45 1.532(3) . ?
C44 C50 1.540(4) . ?
C44 P3 1.862(2) . ?
C44 H44 1 . ?
C45 C46 1.529(3) . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C46 C48 1.519(4) . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
C48 C49 1.521(4) . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C49 C50 1.529(3) . ?
C49 H49A 0.99 . ?
C49 H49B 0.99 . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
C51 C52 1.398(4) . ?
C51 C56 1.404(3) . ?
C51 B1 1.640(3) . ?
C52 C53 1.394(3) . ?
C52 H52 0.95 . ?
C53 C54 1.377(4) . ?
C53 C57 1.503(4) . ?
C54 C55 1.391(4) . ?
C54 H54 0.95 . ?
C55 C56 1.389(4) . ?
C55 C58 1.475(4) . ?
C56 H56 0.95 . ?
C57 F2 1.322(4) . ?
C57 F3 1.328(4) . ?
C57 F1 1.331(4) . ?
C58 F5B 1.304(7) . ?
C58 F4B 1.323(6) . ?
C58 F6B 1.326(7) . ?
C58 F4A 1.331(10) . ?
C58 F5A 1.358(9) . ?
C58 F6A 1.416(9) . ?
C59 C64 1.398(3) . ?
C59 C60 1.399(3) . ?
C59 B1 1.640(3) . ?
C60 C61 1.383(3) . ?
C60 H60 0.95 . ?
C61 C62 1.396(4) . ?
C61 C65 1.491(4) . ?
C62 C63 1.377(3) . ?
C62 H62 0.95 . ?
C63 C64 1.396(3) . ?
C63 C66 1.488(4) . ?
C64 H64 0.95 . ?
C65 F8A 1.310(5) . ?
C65 F7A 1.321(5) . ?
C65 F7B 1.333(13) . ?
C65 F9A 1.333(5) . ?
C65 F8B 1.344(15) . ?
C65 F9B 1.393(14) . ?
C66 F12 1.322(3) . ?
C66 F11 1.345(4) . ?
C66 F10 1.348(4) . ?
C67 C72 1.395(3) . ?
C67 C68 1.397(3) . ?
C67 B1 1.644(3) . ?
C68 C69 1.393(3) . ?
C68 H68 0.95 . ?
C69 C70 1.385(3) . ?
C69 C73 1.490(3) . ?
C70 C71 1.383(3) . ?
C70 H70 0.95 . ?
C71 C72 1.392(3) . ?
C71 C74 1.492(4) . ?
C72 H72 0.95 . ?
C73 F14A 1.302(4) . ?
C73 F15A 1.315(5) . ?
C73 F13B 1.317(18) . ?
C73 F15B 1.36(2) . ?
C73 F13A 1.359(4) . ?
C73 F14B 1.444(19) . ?
C74 F16B 1.286(6) . ?
C74 F17A 1.314(7) . ?
C74 F18A 1.334(6) . ?
C74 F16A 1.372(6) . ?
C74 F17B 1.373(7) . ?
C74 F18B 1.381(6) . ?
C75 C76 1.403(3) . ?
C75 C80 1.403(3) . ?
C75 B1 1.635(3) . ?
C76 C77 1.391(3) . ?
C76 H76 0.95 . ?
C77 C78 1.379(4) . ?
C77 C81 1.491(4) . ?
C78 C79 1.389(4) . ?
C78 H78 0.95 . ?
C79 C80 1.388(3) . ?
C79 C82 1.493(4) . ?
C80 H80 0.95 . ?
C81 F21A 1.280(5) . ?
C81 F20B 1.297(8) . ?
C81 F19B 1.321(13) . ?
C81 F19A 1.344(7) . ?
C81 F20A 1.409(5) . ?
C81 F21B 1.440(8) . ?
C82 F22A 1.342(4) . ?
C82 F24A 1.343(4) . ?
C82 F22B 1.348(10) . ?
C82 F23A 1.348(5) . ?
C82 F24B 1.362(10) . ?
C82 F23B 1.364(11) . ?
P1 N1 1.606(2) . ?
P2 Ru1 2.2864(6) . ?
P3 Ru1 2.3506(7) . ?
Cl1 Ru1 2.4077(6) . ?
Ru1 N2 2.164(2) . ?
Ru1 N1 2.1591(19) . ?
Ru1 HY1 1.62(4) . ?
Ru1 HY2 1.67(5) . ?
N2 HY3 0.78(4) . ?
N2 HY4 0.91(4) . ?
C100 C105 1.374(5) . ?
C100 C101 1.393(6) . ?
C100 C106 1.486(6) . ?
C101 C102 1.387(6) . ?
C101 H101 0.95 . ?
C105 C104 1.355(7) . ?
C105 H105 0.95 . ?
C106 H10A 0.98 . ?
C106 H10B 0.98 . ?
C106 H10C 0.98 . ?
C102 C103 1.386(7) . ?
C102 H102 0.95 . ?
C103 C104 1.382(8) . ?
C103 H103 0.95 . ?
C104 H104 0.95 . ?
C108 C107 1.358(5) . ?
C108 C109 1.359(6) . ?
C108 H108 0.95 . ?
C109 C110 1.369(7) . ?
C109 H109 0.95 . ?
C107 C112 1.402(8) . ?
C107 C113 1.411(8) . ?
C110 C111 1.344(9) . ?
C110 H110 0.95 . ?
C112 C111 1.463(10) . ?
C112 H112 0.95 . ?
C111 H111 0.95 . ?
C113 H11A 0.98 . ?
C113 H11B 0.98 . ?
C113 H11C 0.98 . ?
