#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:03:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179229 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/49/4314902.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_4314902
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 H62 N2 P3 Ru, C32 H12 B F24'
_chemical_formula_sum            'C81 H74 B F24 N2 P3 Ru'
_chemical_formula_weight         1736.21
_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                 104.371(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1430(5)
_cell_length_b                   33.2630(8)
_cell_length_c                   20.1870(7)
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    110
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      2.11
_cell_measurement_wavelength     0.71073
_cell_volume                     9199.6(5)
_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, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0393
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            87635
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.21
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.31
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.889
_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 brown'
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.845
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         18797
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0918P)²+14.0563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1646
_refine_ls_wR_factor_ref         0.1724
_reflns_number_gt                14705
_reflns_number_total             18797
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic902339j_si_001_1.cif
_cod_data_source_block           apo300408
_cod_database_code               4314902
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 0.7009(3) 0.05782(10) 0.91103(16) 0.0160(7) Uani 1 1 d . . .
H1A H 0.7612 0.0428 0.9172 0.019 Uiso 1 1 calc R . .
H1B H 0.666 0.0478 0.9434 0.019 Uiso 1 1 calc R . .
C2 C 0.4731(3) 0.09352(11) 0.75715(17) 0.0173(7) Uani 1 1 d . . .
C3 C 0.4485(3) 0.06753(11) 0.70093(18) 0.0226(8) Uani 1 1 d . . .
H3 H 0.4887 0.0458 0.6983 0.027 Uiso 1 1 calc R . .
C4 C 0.3646(3) 0.07380(12) 0.6490(2) 0.0289(9) Uani 1 1 d . . .
H4 H 0.3494 0.0562 0.6121 0.035 Uiso 1 1 calc R . .
C5 C 0.3038(3) 0.10579(13) 0.6515(2) 0.0306(9) Uani 1 1 d . . .
H5 H 0.2487 0.1103 0.6161 0.037 Uiso 1 1 calc R . .
C6 C 0.3260(3) 0.13139(12) 0.7081(2) 0.0268(8) Uani 1 1 d . . .
H6 H 0.2847 0.1527 0.7109 0.032 Uiso 1 1 calc R . .
C7 C 0.4092(3) 0.12509(11) 0.75988(18) 0.0197(7) Uani 1 1 d . . .
C8 C 0.5565(3) 0.00634(10) 0.82460(18) 0.0195(7) Uani 1 1 d . . .
C9 C 0.5703(3) -0.02868(11) 0.79067(19) 0.0247(8) Uani 1 1 d . . .
H9 H 0.618 -0.0297 0.7662 0.03 Uiso 1 1 calc R . .
C10 C 0.5125(3) -0.06214(12) 0.7933(2) 0.0318(9) Uani 1 1 d . . .
H10 H 0.522 -0.0857 0.7709 0.038 Uiso 1 1 calc R . .
C11 C 0.4414(3) -0.06066(12) 0.8289(2) 0.0320(9) Uani 1 1 d . . .
H11 H 0.4033 -0.0832 0.8309 0.038 Uiso 1 1 calc R . .
C12 C 0.4263(3) -0.02563(13) 0.8619(2) 0.0347(10) Uani 1 1 d . . .
H12 H 0.3774 -0.0246 0.8853 0.042 Uiso 1 1 calc R . .
C13 C 0.4841(3) 0.00799(12) 0.8600(2) 0.0292(9) Uani 1 1 d . . .
H13 H 0.4742 0.0315 0.8823 0.035 Uiso 1 1 calc R . .
C14 C 0.7071(3) 0.04406(11) 0.76914(17) 0.0185(7) Uani 1 1 d . . .
C15 C 0.7846(3) 0.01692(12) 0.7872(2) 0.0275(9) Uani 1 1 d . . .
H15 H 0.7937 0.0022 0.8274 0.033 Uiso 1 1 calc R . .
C16 C 0.8481(3) 0.01192(14) 0.7453(2) 0.0337(10) Uani 1 1 d . . .
H16 H 0.8997 -0.0061 0.7574 0.04 Uiso 1 1 calc R . .
C17 C 0.8345(3) 0.03381(13) 0.6855(2) 0.0337(10) Uani 1 1 d . . .
H17 H 0.877 0.0304 0.6574 0.04 Uiso 1 1 calc R . .
C18 C 0.7581(3) 0.06074(13) 0.6671(2) 0.0327(10) Uani 1 1 d . . .
H18 H 0.7495 0.0754 0.6268 0.039 Uiso 1 1 calc R . .
C19 C 0.6939(3) 0.06601(12) 0.70879(19) 0.0253(8) Uani 1 1 d . . .
H19 H 0.6425 0.0841 0.6963 0.03 Uiso 1 1 calc R . .
C20 C 0.7931(3) 0.11173(11) 1.01695(17) 0.0167(7) Uani 1 1 d . . .
C21 C 0.8730(3) 0.13680(12) 1.04234(19) 0.0227(8) Uani 1 1 d . . .
H21 H 0.8987 0.1521 1.0124 0.027 Uiso 1 1 calc R . .
C22 C 0.9144(3) 0.13905(14) 1.1127(2) 0.0340(10) Uani 1 1 d . . .
H22 H 0.9668 0.1562 1.1293 0.041 Uiso 1 1 calc R . .
C23 C 0.8784(3) 0.11599(15) 1.1578(2) 0.0365(11) Uani 1 1 d . . .
H23 H 0.9063 0.1177 1.2045 0.044 Uiso 1 1 calc R . .
C24 C 0.8006(3) 0.09032(13) 1.1332(2) 0.0312(9) Uani 1 1 d . . .
H24 H 0.7772 0.0743 1.1634 0.037 Uiso 1 1 calc R . .
C25 C 0.7573(3) 0.08846(11) 1.06344(17) 0.0211(8) Uani 1 1 d . . .
H25 H 0.7041 0.0716 1.0474 0.025 Uiso 1 1 calc R . .
C26 C 0.8285(2) 0.11690(10) 0.88430(17) 0.0159(7) Uani 1 1 d . . .
C27 C 0.9175(3) 0.09675(12) 0.90874(19) 0.0250(8) Uani 1 1 d . . .
H27 H 0.9295 0.0835 0.9505 0.03 Uiso 1 1 calc R . .
C28 C 0.9878(3) 0.09634(14) 0.8716(2) 0.0328(10) Uani 1 1 d . . .
H28 H 1.0472 0.0834 0.8887 0.039 Uiso 1 1 calc R . .
C29 C 0.9685(3) 0.11562(14) 0.8083(2) 0.0346(10) Uani 1 1 d . . .
H29 H 1.0152 0.1155 0.783 0.041 Uiso 1 1 calc R . .
C30 C 0.8804(3) 0.13480(13) 0.7829(2) 0.0316(9) Uani 1 1 d . . .
H30 H 0.8674 0.1471 0.7402 0.038 Uiso 1 1 calc R . .
C31 C 0.8111(3) 0.13572(11) 0.82095(19) 0.0223(8) Uani 1 1 d . . .
H31 H 0.7523 0.1491 0.8039 0.027 Uiso 1 1 calc R . .
C32 C 0.7322(3) 0.22098(10) 0.95338(17) 0.0165(7) Uani 1 1 d . . .
H32 H 0.7738 0.1979 0.971 0.02 Uiso 1 1 calc R . .
C33 C 0.7658(3) 0.25388(12) 1.0064(2) 0.0278(9) Uani 1 1 d . . .
H33A H 0.7483 0.2467 1.0484 0.033 Uiso 1 1 calc R . .
H33B H 0.7333 0.2789 0.9898 0.033 Uiso 1 1 calc R . .
C34 C 0.8761(3) 0.25950(13) 1.0207(2) 0.0304(9) Uani 1 1 d . . .
H34A H 0.8962 0.2809 1.0539 0.037 Uiso 1 1 calc R . .
H34B H 0.9085 0.235 1.0403 0.037 Uiso 1 1 calc R . .
C35 C 0.9071(3) 0.26976(13) 0.9561(2) 0.0326(10) Uani 1 1 d . . .
H35A H 0.9777 0.2712 0.9663 0.039 Uiso 1 1 calc R . .
H35B H 0.8812 0.2959 0.9397 0.039 Uiso 1 1 calc R . .
C36 C 0.8705(3) 0.23827(14) 0.9004(2) 0.0325(10) Uani 1 1 d . . .
H36A H 0.8866 0.2467 0.8585 0.039 Uiso 1 1 calc R . .
H36B H 0.9029 0.2128 0.9145 0.039 Uiso 1 1 calc R . .
C37 C 0.7605(3) 0.23274(12) 0.88729(18) 0.0237(8) Uani 1 1 d . . .
H37A H 0.7392 0.2119 0.8532 0.028 Uiso 1 1 calc R . .
H37B H 0.7278 0.2576 0.8696 0.028 Uiso 1 1 calc R . .
C38 C 0.5182(3) 0.24056(10) 0.89180(17) 0.0165(7) Uani 1 1 d . . .
H38 H 0.4535 0.2296 0.8905 0.02 Uiso 1 1 calc R . .
C39 C 0.5165(3) 0.24768(11) 0.81582(17) 0.0213(8) Uani 1 1 d . . .
H39A H 0.5748 0.2622 0.8128 0.026 Uiso 1 1 calc R . .
H39B H 0.5161 0.222 0.7929 0.026 Uiso 1 1 calc R . .
C40 C 0.4264(3) 0.27175(12) 0.78065(19) 0.0258(8) Uani 1 1 d . . .
H40A H 0.3682 0.2565 0.7814 0.031 Uiso 1 1 calc R . .
H40B H 0.4268 0.2763 0.7333 0.031 Uiso 1 1 calc R . .
C41 C 0.4235(3) 0.31215(12) 0.8161(2) 0.0306(9) Uani 1 1 d . . .
H41A H 0.4774 0.3287 0.8105 0.037 Uiso 1 1 calc R . .
H41B H 0.3632 0.326 0.7948 0.037 Uiso 1 1 calc R . .
C42 C 0.4301(3) 0.30667(12) 0.8921(2) 0.0299(9) Uani 1 1 d . . .
H42A H 0.3715 0.2934 0.8977 0.036 Uiso 1 1 calc R . .
H42B H 0.4339 0.3328 0.9138 0.036 Uiso 1 1 calc R . .
C43 C 0.5196(3) 0.28164(11) 0.92752(18) 0.0233(8) Uani 1 1 d . . .
H43A H 0.5197 0.2775 0.9751 0.028 Uiso 1 1 calc R . .
H43B H 0.5787 0.296 0.926 0.028 Uiso 1 1 calc R . .
C44 C 0.5782(3) 0.20357(10) 1.02322(16) 0.0161(7) Uani 1 1 d . . .
H44 H 0.5948 0.2306 1.0417 0.019 Uiso 1 1 calc R . .
C45 C 0.4697(3) 0.19618(11) 1.01912(17) 0.0199(7) Uani 1 1 d . . .
H45A H 0.4308 0.2165 0.9903 0.024 Uiso 1 1 calc R . .
H45B H 0.4508 0.1702 0.9983 0.024 Uiso 1 1 calc R . .
C46 C 0.4490(3) 0.19732(12) 1.08999(18) 0.0234(8) Uani 1 1 d . . .
H46A H 0.4624 0.2241 1.1091 0.028 Uiso 1 1 calc R . .
H46B H 0.3806 0.1915 1.0858 0.028 Uiso 1 1 calc R . .
C47 C 0.5118(3) 0.16680(12) 1.13806(19) 0.0259(8) Uani 1 1 d . . .
H47A H 0.4994 0.1689 1.1831 0.031 Uiso 1 1 calc R . .
H47B H 0.4948 0.1398 1.121 0.031 Uiso 1 1 calc R . .
C48 C 0.6189(3) 0.17447(12) 1.14313(17) 0.0236(8) Uani 1 1 d . . .
H48A H 0.6578 0.1542 1.1722 0.028 Uiso 1 1 calc R . .
H48B H 0.637 0.2005 1.164 0.028 Uiso 1 1 calc R . .
C49 C 0.6408(3) 0.17346(11) 1.07242(17) 0.0194(7) Uani 1 1 d . . .
H49A H 0.7093 0.1796 1.0772 0.023 Uiso 1 1 calc R . .
H49B H 0.6286 0.1466 1.0535 0.023 Uiso 1 1 calc R . .
C51 C 1.1047(2) 0.36070(10) 0.95953(16) 0.0150(7) Uani 1 1 d . . .
C52 C 1.0497(2) 0.37157(10) 1.00577(17) 0.0152(7) Uani 1 1 d . . .
H52 H 1.0065 0.393 0.995 0.018 Uiso 1 1 calc R . .
C53 C 1.0575(3) 0.35133(10) 1.06720(17) 0.0175(7) Uani 1 1 d . A .
C54 C 1.1199(3) 0.31894(11) 1.08526(17) 0.0176(7) Uani 1 1 d . . .
H54 H 1.1237 0.3049 1.1257 0.021 Uiso 1 1 calc R . .
C55 C 1.1767(3) 0.30805(11) 1.04080(18) 0.0195(7) Uani 1 1 d . B .
C56 C 1.1695(3) 0.32879(10) 0.97972(16) 0.0169(7) Uani 1 1 d . . .
H56 H 1.2093 0.3211 0.9515 0.02 Uiso 1 1 calc R . .
C57 C 1.0002(3) 0.36592(10) 1.11569(19) 0.0214(8) Uani 1 1 d D . .
F1A F 0.9857(3) 0.33803(10) 1.15867(17) 0.0495(5) Uani 0.84 1 d P A 1
F2A F 0.9098(3) 0.37808(11) 1.08316(18) 0.0495(5) Uani 0.84 1 d P A 1
F3A F 1.0390(3) 0.39750(10) 1.15068(19) 0.0495(5) Uani 0.84 1 d P A 1
F1B F 1.0854(12) 0.3792(5) 1.1835(8) 0.0495(5) Uani 0.16 1 d PD A 2
F2B F 0.9046(8) 0.3543(5) 1.0850(8) 0.0495(5) Uani 0.16 1 d PD A 2
F3B F 0.9788(11) 0.4069(3) 1.1100(8) 0.0495(5) Uani 0.16 1 d PD A 2
C58 C 1.2438(3) 0.27276(12) 1.05781(19) 0.0269(9) Uani 1 1 d D . .
F4A F 1.1924(3) 0.23746(12) 1.0487(2) 0.0481(7) Uani 0.71 1 d P B 1
F5A F 1.2883(4) 0.27208(13) 1.1253(2) 0.0481(7) Uani 0.71 1 d P B 1
F6A F 1.3093(4) 0.26988(13) 1.0231(2) 0.0481(7) Uani 0.71 1 d P B 1
F4B F 1.2109(8) 0.2404(3) 1.0185(5) 0.0481(7) Uani 0.29 1 d PD B 2
F5B F 1.2693(10) 0.2601(3) 1.1222(5) 0.0481(7) Uani 0.29 1 d PD B 2
F6B F 1.3301(7) 0.2820(3) 1.0414(6) 0.0481(7) Uani 0.29 1 d PD B 2
C59 C 1.1796(3) 0.42266(10) 0.91324(16) 0.0165(7) Uani 1 1 d . . .
C60 C 1.1596(3) 0.45563(11) 0.95087(17) 0.0190(7) Uani 1 1 d . . .
H60 H 1.098 0.4578 0.9592 0.023 Uiso 1 1 calc R . .
C61 C 1.2284(3) 0.48512(11) 0.97602(18) 0.0232(8) Uani 1 1 d . C .
C62 C 1.3200(3) 0.48335(12) 0.96407(18) 0.0251(8) Uani 1 1 d . . .
H62 H 1.3655 0.5036 0.9797 0.03 Uiso 1 1 calc R . .
C63 C 1.3429(3) 0.45066(11) 0.92820(18) 0.0219(8) Uani 1 1 d . . .
C64 C 1.2739(3) 0.42085(11) 0.90404(17) 0.0183(7) Uani 1 1 d . . .
H64 H 1.2914 0.399 0.881 0.022 Uiso 1 1 calc R . .
C65 C 1.2042(3) 0.51899(12) 1.0166(2) 0.0298(9) Uani 1 1 d . . .
F7A F 1.2710(5) 0.52477(18) 1.0750(3) 0.0759(10) Uani 0.6 1 d P C 1
F8A F 1.2027(6) 0.55437(19) 0.9860(3) 0.0759(10) Uani 0.6 1 d P C 1
F9A F 1.1217(5) 0.51616(19) 1.0354(4) 0.0759(10) Uani 0.6 1 d P C 1
F7B F 1.1732(8) 0.5056(3) 1.0701(5) 0.0759(10) Uani 0.4 1 d P C 2
F8B F 1.2615(8) 0.5516(3) 1.0189(5) 0.0759(10) Uani 0.4 1 d P C 2
F9B F 1.1189(8) 0.5379(3) 0.9818(5) 0.0759(10) Uani 0.4 1 d P C 2
C66 C 1.4435(3) 0.44781(13) 0.9167(2) 0.0318(9) Uani 1 1 d . . .
C67 C 0.9871(3) 0.40447(10) 0.86011(16) 0.0157(7) Uani 1 1 d . . .
C68 C 0.9053(3) 0.38094(11) 0.86097(17) 0.0179(7) Uani 1 1 d . . .
H68 H 0.9151 0.355 0.8786 0.022 Uiso 1 1 calc R . .
C69 C 0.8102(3) 0.39465(11) 0.83659(17) 0.0197(7) Uani 1 1 d . . .
C70 C 0.7921(3) 0.43292(11) 0.80878(17) 0.0192(7) Uani 1 1 d . . .
H70 H 0.7287 0.4425 0.7931 0.023 Uiso 1 1 calc R . .
C71 C 0.8716(3) 0.45643(10) 0.80504(17) 0.0177(7) Uani 1 1 d . D .
C72 C 0.9669(3) 0.44258(10) 0.83039(16) 0.0166(7) Uani 1 1 d . . .
H72 H 1.0187 0.4592 0.8275 0.02 Uiso 1 1 calc R . .
C73 C 0.7278(3) 0.36801(13) 0.8432(2) 0.0296(9) Uani 1 1 d . . .
C74 C 0.8556(3) 0.49779(12) 0.7753(2) 0.0252(8) Uani 1 1 d . . .
F16A F 0.7642(3) 0.50963(10) 0.7602(2) 0.0549(6) Uani 0.84 1 d P D 1
F17A F 0.8872(3) 0.50081(10) 0.7181(2) 0.0549(6) Uani 0.84 1 d P D 1
F18A F 0.9097(3) 0.52512(10) 0.8144(2) 0.0549(6) Uani 0.84 1 d P D 1
F16B F 0.8614(15) 0.5256(5) 0.8326(11) 0.0549(6) Uani 0.16 1 d P D 2
F17B F 0.8228(14) 0.4947(5) 0.6987(10) 0.0549(6) Uani 0.16 1 d PD D 2
F18B F 0.9384(13) 0.5200(5) 0.7716(10) 0.0549(6) Uani 0.16 1 d PD D 2
C75 C 1.1192(2) 0.35944(11) 0.82668(17) 0.0165(7) Uani 1 1 d . . .
C76 C 1.1523(2) 0.37732(11) 0.77339(16) 0.0167(7) Uani 1 1 d . . .
H76 H 1.1632 0.4049 0.7743 0.02 Uiso 1 1 calc R . .
C77 C 1.1692(3) 0.35466(12) 0.71905(17) 0.0199(8) Uani 1 1 d . . .
C78 C 1.1519(3) 0.31387(12) 0.71456(18) 0.0237(8) Uani 1 1 d . . .
H78 H 1.1643 0.2988 0.6788 0.028 Uiso 1 1 calc R . .
C79 C 1.1154(3) 0.29592(12) 0.76518(19) 0.0246(8) Uani 1 1 d . E .
C80 C 1.0991(3) 0.31836(11) 0.82000(18) 0.0196(7) Uani 1 1 d . . .
H80 H 1.0741 0.3055 0.8529 0.023 Uiso 1 1 calc R . .
C81 C 1.2081(3) 0.37438(13) 0.66423(19) 0.0278(9) Uani 1 1 d . . .
C82 C 1.0932(3) 0.25200(14) 0.7599(2) 0.0377(11) Uani 1 1 d . . .
F22A F 1.0263(3) 0.24483(14) 0.6956(3) 0.0488(11) Uani 0.65 1 d PU E 1
F23A F 1.1722(4) 0.22943(18) 0.7585(3) 0.0463(17) Uani 0.65 1 d PU E 1
F24A F 1.0482(4) 0.23824(13) 0.8020(2) 0.0436(10) Uani 0.65 1 d PU E 1
F22B F 1.0084(9) 0.2414(4) 0.7280(6) 0.075(3) Uani 0.35 1 d PU E 2
F23B F 1.1578(6) 0.2303(2) 0.7387(4) 0.0219(19) Uani 0.35 1 d PU E 2
F24B F 1.0939(6) 0.2348(2) 0.8272(4) 0.0377(18) Uani 0.35 1 d PU E 2
N1 N 0.5592(2) 0.09118(9) 0.81061(14) 0.0160(6) Uani 1 1 d . . .
N2 N 0.4350(2) 0.15109(10) 0.82052(17) 0.0209(7) Uani 1 1 d . . .
F10 F 1.4492(2) 0.42155(10) 0.86761(17) 0.0585(9) Uani 1 1 d . . .
F11 F 1.4756(2) 0.48261(9) 0.89844(17) 0.0533(8) Uani 1 1 d . . .
F12 F 1.5097(2) 0.43646(10) 0.97278(16) 0.0585(8) Uani 1 1 d . . .
F13 F 0.7329(2) 0.33143(8) 0.81644(14) 0.0489(7) Uani 1 1 d . . .
F14 F 0.7281(2) 0.36110(9) 0.90857(13) 0.0456(7) Uani 1 1 d . . .
F15 F 0.64055(19) 0.38218(10) 0.81107(19) 0.0663(10) Uani 1 1 d . . .
F19 F 1.2187(3) 0.41400(9) 0.67170(16) 0.0672(10) Uani 1 1 d . . .
F20 F 1.1528(2) 0.36825(11) 0.60220(12) 0.0594(9) Uani 1 1 d . . .
F21 F 1.2964(2) 0.36079(11) 0.66337(17) 0.0669(10) Uani 1 1 d . . .
P1 P 0.62752(7) 0.05155(3) 0.82510(4) 0.01492(19) Uani 1 1 d . . .
P2 P 0.72831(6) 0.11268(3) 0.92622(4) 0.01301(18) Uani 1 1 d . . .
P3 P 0.60478(6) 0.20118(3) 0.93688(4) 0.01342(18) Uani 1 1 d . . .
Ru1 Ru 0.584695(19) 0.141033(8) 0.879547(13) 0.01211(9) Uani 1 1 d . . .
B1 B 1.0980(3) 0.38687(12) 0.88916(19) 0.0160(8) Uani 1 1 d . . .
HY2 H 0.396(4) 0.1425(14) 0.844(2) 0.037(14) Uiso 1 1 d . . .
HY1 H 0.552(3) 0.1274(13) 0.941(2) 0.029(11) Uiso 1 1 d . . .
HY3 H 0.407(4) 0.1785(19) 0.809(3) 0.062(17) 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'
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'
B B 0.0013 0.0007 '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
P1 C1 P2 108.48(17) . . ?
P1 C1 H1A 110 . . ?
P2 C1 H1A 110 . . ?
P1 C1 H1B 110 . . ?
P2 C1 H1B 110 . . ?
H1A C1 H1B 108.4 . . ?
C7 C2 C3 117.6(3) . . ?
C7 C2 N1 117.0(3) . . ?
C3 C2 N1 125.3(3) . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.0(4) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C2 121.5(3) . . ?
C6 C7 N2 122.0(3) . . ?
C2 C7 N2 116.6(3) . . ?
C13 C8 C9 119.9(3) . . ?
C13 C8 P1 116.4(3) . . ?
C9 C8 P1 123.7(3) . . ?
C8 C9 C10 119.8(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.1(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 120.1(4) . . ?
C11 C12 H12 120 . . ?
C13 C12 H12 120 . . ?
C8 C13 C12 119.7(4) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C19 C14 C15 119.5(3) . . ?
C19 C14 P1 120.6(3) . . ?
C15 C14 P1 119.9(3) . . ?
C16 C15 C14 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120 . . ?
C15 C16 H16 120 . . ?
C18 C17 C16 120.4(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.2(4) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C14 C19 C18 119.8(4) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C21 C20 C25 118.5(3) . . ?
C21 C20 P2 121.0(3) . . ?
C25 C20 P2 120.3(3) . . ?
C20 C21 C22 120.2(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C22 C23 C24 119.8(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 120.1(4) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 120.8(4) . . ?
C24 C25 H25 119.6 . . ?
C20 C25 H25 119.6 . . ?
C31 C26 C27 118.5(3) . . ?
C31 C26 P2 118.7(3) . . ?
C27 C26 P2 122.1(3) . . ?
C28 C27 C26 121.1(3) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C27 C28 C29 119.1(4) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C30 C29 C28 120.4(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 120.1(4) . . ?
C29 C30 H30 120 . . ?
C31 C30 H30 120 . . ?
C30 C31 C26 120.8(4) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
C33 C32 C37 108.9(3) . . ?
C33 C32 P3 119.9(2) . . ?
C37 C32 P3 112.5(2) . . ?
C33 C32 H32 104.7 . . ?
C37 C32 H32 104.7 . . ?
P3 C32 H32 104.7 . . ?
C32 C33 C34 110.4(3) . . ?
C32 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
C32 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C35 C34 C33 111.4(3) . . ?
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 111.2(3) . . ?
C34 C35 H35A 109.4 . . ?
C36 C35 H35A 109.4 . . ?
C34 C35 H35B 109.4 . . ?
C36 C35 H35B 109.4 . . ?
H35A C35 H35B 108 . . ?
C37 C36 C35 110.8(3) . . ?
C37 C36 H36A 109.5 . . ?
C35 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C36 C37 C32 110.8(3) . . ?
C36 C37 H37A 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C43 C38 C39 108.9(3) . . ?
C43 C38 P3 117.5(2) . . ?
C39 C38 P3 115.9(2) . . ?
C43 C38 H38 104.3 . . ?
C39 C38 H38 104.3 . . ?
P3 C38 H38 104.3 . . ?
C40 C39 C38 110.3(3) . . ?
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 111.1(3) . . ?
C39 C40 H40A 109.4 . . ?
C41 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
C41 C40 H40B 109.4 . . ?
H40A C40 H40B 108 . . ?
C42 C41 C40 111.3(3) . . ?
C42 C41 H41A 109.4 . . ?
C40 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
C40 C41 H41B 109.4 . . ?
H41A C41 H41B 108 . . ?
C41 C42 C43 111.8(3) . . ?
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 110.4(3) . . ?
C42 C43 H43A 109.6 . . ?
C38 C43 H43A 109.6 . . ?
C42 C43 H43B 109.6 . . ?
C38 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
C49 C44 C45 109.9(3) . . ?
C49 C44 P3 111.0(2) . . ?
C45 C44 P3 111.8(2) . . ?
C49 C44 H44 108 . . ?
C45 C44 H44 108 . . ?
P3 C44 H44 108 . . ?
C46 C45 C44 111.5(3) . . ?
C46 C45 H45A 109.3 . . ?
C44 C45 H45A 109.3 . . ?
C46 C45 H45B 109.3 . . ?
C44 C45 H45B 109.3 . . ?
H45A C45 H45B 108 . . ?
C47 C46 C45 111.2(3) . . ?
C47 C46 H46A 109.4 . . ?
C45 C46 H46A 109.4 . . ?
C47 C46 H46B 109.4 . . ?
C45 C46 H46B 109.4 . . ?
H46A C46 H46B 108 . . ?
C48 C47 C46 110.2(3) . . ?
C48 C47 H47A 109.6 . . ?
C46 C47 H47A 109.6 . . ?
C48 C47 H47B 109.6 . . ?
C46 C47 H47B 109.6 . . ?
H47A C47 H47B 108.1 . . ?
C47 C48 C49 111.3(3) . . ?
C47 C48 H48A 109.4 . . ?
C49 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
C49 C48 H48B 109.4 . . ?
H48A C48 H48B 108 . . ?
C44 C49 C48 111.8(3) . . ?
C44 C49 H49A 109.3 . . ?
C48 C49 H49A 109.3 . . ?
C44 C49 H49B 109.3 . . ?
C48 C49 H49B 109.3 . . ?
H49A C49 H49B 107.9 . . ?
C56 C51 C52 115.8(3) . . ?
C56 C51 B1 123.1(3) . . ?
C52 C51 B1 121.0(3) . . ?
C53 C52 C51 122.2(3) . . ?
C53 C52 H52 118.9 . . ?
C51 C52 H52 118.9 . . ?
C54 C53 C52 121.1(3) . . ?
C54 C53 C57 119.6(3) . . ?
C52 C53 C57 119.3(3) . . ?
C53 C54 C55 117.7(3) . . ?
C53 C54 H54 121.2 . . ?
C55 C54 H54 121.2 . . ?
C54 C55 C56 120.9(3) . . ?
C54 C55 C58 119.4(3) . . ?
C56 C55 C58 119.6(3) . . ?
C55 C56 C51 122.2(3) . . ?
C55 C56 H56 118.9 . . ?
C51 C56 H56 118.9 . . ?
F3A C57 F1A 108.8(3) . . ?
F3A C57 F2A 104.1(3) . . ?
F1A C57 F2A 104.4(3) . . ?
F3A C57 F3B 46.6(6) . . ?
F1A C57 F3B 132.4(7) . . ?
F2A C57 F3B 60.4(6) . . ?
F3A C57 F2B 133.9(7) . . ?
F1A C57 F2B 78.9(8) . . ?
F3B C57 F2B 93.8(7) . . ?
F3A C57 C53 112.9(3) . . ?
F1A C57 C53 113.5(3) . . ?
F2A C57 C53 112.4(3) . . ?
F3B C57 C53 113.8(7) . . ?
F2B C57 C53 104.0(7) . . ?
F1A C57 F1B 80.9(6) . . ?
F2A C57 F1B 137.4(6) . . ?
F3B C57 F1B 84.6(7) . . ?
F2B C57 F1B 150.9(9) . . ?
C53 C57 F1B 103.1(6) . . ?
F6A C58 F5B 116.7(8) . . ?
F6A C58 F4B 79.1(6) . . ?
F5B C58 F4B 107.0(7) . . ?
F6A C58 F5A 109.1(4) . . ?
F4B C58 F5A 125.9(5) . . ?
F6A C58 F4A 106.9(4) . . ?
F5B C58 F4A 82.3(6) . . ?
F5A C58 F4A 102.7(4) . . ?
F5B C58 F6B 105.4(8) . . ?
F4B C58 F6B 103.5(7) . . ?
F5A C58 F6B 91.5(6) . . ?
F4A C58 F6B 129.3(6) . . ?
F6A C58 C55 115.6(3) . . ?
F5B C58 C55 118.4(6) . . ?
F4B C58 C55 112.6(5) . . ?
F5A C58 C55 110.8(4) . . ?
F4A C58 C55 110.9(3) . . ?
F6B C58 C55 108.6(6) . . ?
C64 C59 C60 115.8(3) . . ?
C64 C59 B1 123.6(3) . . ?
C60 C59 B1 120.3(3) . . ?
C61 C60 C59 122.3(3) . . ?
C61 C60 H60 118.9 . . ?
C59 C60 H60 118.9 . . ?
C62 C61 C60 120.7(3) . . ?
C62 C61 C65 119.0(4) . . ?
C60 C61 C65 120.2(4) . . ?
C61 C62 C63 118.5(4) . . ?
C61 C62 H62 120.8 . . ?
C63 C62 H62 120.8 . . ?
C62 C63 C64 120.4(4) . . ?
C62 C63 C66 118.9(3) . . ?
C64 C63 C66 120.7(3) . . ?
C63 C64 C59 122.3(3) . . ?
C63 C64 H64 118.9 . . ?
C59 C64 H64 118.9 . . ?
F9A C65 F8A 106.5(5) . . ?
F9A C65 F7A 103.9(5) . . ?
F8A C65 F7A 102.1(5) . . ?
F8A C65 F7B 134.4(5) . . ?
F7A C65 F7B 68.6(6) . . ?
F9A C65 F8B 128.0(5) . . ?
F7A C65 F8B 64.2(6) . . ?
F7B C65 F8B 123.6(6) . . ?
F8A C65 F9B 56.7(5) . . ?
F7A C65 F9B 136.1(5) . . ?
F7B C65 F9B 98.2(7) . . ?
F8B C65 F9B 95.3(7) . . ?
F9A C65 C61 116.6(4) . . ?
F8A C65 C61 113.4(4) . . ?
F7A C65 C61 112.9(4) . . ?
F7B C65 C61 111.1(5) . . ?
F8B C65 C61 114.3(5) . . ?
F9B C65 C61 110.8(4) . . ?
F11 C66 F12 105.5(3) . . ?
F11 C66 F10 106.0(4) . . ?
F12 C66 F10 106.6(4) . . ?
F11 C66 C63 112.9(4) . . ?
F12 C66 C63 112.3(4) . . ?
F10 C66 C63 112.9(3) . . ?
C68 C67 C72 115.5(3) . . ?
C68 C67 B1 121.1(3) . . ?
C72 C67 B1 123.4(3) . . ?
C69 C68 C67 122.8(3) . . ?
C69 C68 H68 118.6 . . ?
C67 C68 H68 118.6 . . ?
C68 C69 C70 120.6(3) . . ?
C68 C69 C73 118.8(3) . . ?
C70 C69 C73 120.6(3) . . ?
C71 C70 C69 117.9(3) . . ?
C71 C70 H70 121 . . ?
C69 C70 H70 121 . . ?
C70 C71 C72 121.0(3) . . ?
C70 C71 C74 119.8(3) . . ?
C72 C71 C74 119.1(3) . . ?
C71 C72 C67 122.1(3) . . ?
C71 C72 H72 119 . . ?
C67 C72 H72 119 . . ?
F15 C73 F14 108.5(4) . . ?
F15 C73 F13 105.2(4) . . ?
F14 C73 F13 104.7(3) . . ?
F15 C73 C69 113.3(3) . . ?
F14 C73 C69 112.2(3) . . ?
F13 C73 C69 112.3(3) . . ?
F16A C74 F18A 109.0(4) . . ?
F16A C74 F17A 107.2(4) . . ?
F18A C74 F17A 101.3(4) . . ?
F16A C74 F18B 128.1(8) . . ?
F17A C74 F18B 56.9(9) . . ?
F16A C74 F16B 81.6(9) . . ?
F17A C74 F16B 131.8(8) . . ?
F18B C74 F16B 80.0(12) . . ?
F16A C74 C71 114.3(3) . . ?
F18A C74 C71 112.7(3) . . ?
F17A C74 C71 111.4(3) . . ?
F18B C74 C71 117.4(7) . . ?
F16B C74 C71 106.8(7) . . ?
F16A C74 F17B 75.3(8) . . ?
F18A C74 F17B 130.5(7) . . ?
F18B C74 F17B 91.8(9) . . ?
F16B C74 F17B 142.9(10) . . ?
C71 C74 F17B 109.1(7) . . ?
C80 C75 C76 116.0(3) . . ?
C80 C75 B1 123.1(3) . . ?
C76 C75 B1 120.7(3) . . ?
C77 C76 C75 121.7(3) . . ?
C77 C76 H76 119.1 . . ?
C75 C76 H76 119.1 . . ?
C78 C77 C76 121.3(3) . . ?
C78 C77 C81 118.2(3) . . ?
C76 C77 C81 120.5(3) . . ?
C77 C78 C79 117.9(3) . . ?
C77 C78 H78 121.1 . . ?
C79 C78 H78 121.1 . . ?
C78 C79 C80 121.1(4) . . ?
C78 C79 C82 118.5(3) . . ?
C80 C79 C82 120.4(4) . . ?
C75 C80 C79 121.9(3) . . ?
C75 C80 H80 119.1 . . ?
C79 C80 H80 119.1 . . ?
F20 C81 F19 106.5(4) . . ?
F20 C81 F21 105.8(3) . . ?
F19 C81 F21 105.0(4) . . ?
F20 C81 C77 113.1(3) . . ?
F19 C81 C77 113.6(3) . . ?
F21 C81 C77 112.2(3) . . ?
F22B C82 F24A 70.6(6) . . ?
F22B C82 F23B 109.2(7) . . ?
F24A C82 F23B 121.7(6) . . ?
F22B C82 F23A 121.3(7) . . ?
F24A C82 F23A 111.6(5) . . ?
F24A C82 F22A 102.6(4) . . ?
F23B C82 F22A 88.3(5) . . ?
F23A C82 F22A 104.8(4) . . ?
F22B C82 F24B 98.5(7) . . ?
F23B C82 F24B 103.9(6) . . ?
F23A C82 F24B 89.2(5) . . ?
F22A C82 F24B 128.7(5) . . ?
F22B C82 C79 117.8(7) . . ?
F24A C82 C79 115.9(4) . . ?
F23B C82 C79 114.2(5) . . ?
F23A C82 C79 112.7(4) . . ?
F22A C82 C79 108.1(4) . . ?
F24B C82 C79 111.2(4) . . ?
C2 N1 P1 123.0(2) . . ?
C2 N1 Ru1 115.4(2) . . ?
P1 N1 Ru1 121.18(16) . . ?
C7 N2 Ru1 111.8(2) . . ?
C7 N2 HY2 102(3) . . ?
Ru1 N2 HY2 108(3) . . ?
C7 N2 HY3 110(3) . . ?
Ru1 N2 HY3 123(3) . . ?
HY2 N2 HY3 99(4) . . ?
N1 P1 C14 115.97(16) . . ?
N1 P1 C1 104.81(15) . . ?
C14 P1 C1 108.71(17) . . ?
N1 P1 C8 111.76(16) . . ?
C14 P1 C8 108.35(17) . . ?
C1 P1 C8 106.78(16) . . ?
C26 P2 C20 102.20(16) . . ?
C26 P2 C1 98.72(15) . . ?
C20 P2 C1 100.26(16) . . ?
C26 P2 Ru1 120.18(11) . . ?
C20 P2 Ru1 127.40(11) . . ?
C1 P2 Ru1 102.31(11) . . ?
C38 P3 C32 109.04(16) . . ?
C38 P3 C44 99.49(15) . . ?
C32 P3 C44 103.07(15) . . ?
C38 P3 Ru1 112.44(11) . . ?
C32 P3 Ru1 112.99(11) . . ?
C44 P3 Ru1 118.56(11) . . ?
N1 Ru1 N2 77.25(11) . . ?
N1 Ru1 P2 86.32(8) . . ?
N2 Ru1 P2 162.94(9) . . ?
N1 Ru1 P3 170.15(8) . . ?
N2 Ru1 P3 97.10(8) . . ?
P2 Ru1 P3 99.80(3) . . ?
N1 Ru1 HY1 105.6(16) . . ?
N2 Ru1 HY1 92.4(16) . . ?
P2 Ru1 HY1 87.6(16) . . ?
P3 Ru1 HY1 82.5(16) . . ?
C67 B1 C75 105.3(3) . . ?
C67 B1 C59 112.7(3) . . ?
C75 B1 C59 112.4(3) . . ?
C67 B1 C51 110.0(3) . . ?
C75 B1 C51 112.7(3) . . ?
C59 B1 C51 104.0(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
C1 P1 1.799(3) . ?
C1 P2 1.875(3) . ?
C1 H1A 0.97 . ?
C1 H1B 0.97 . ?
C2 C7 1.395(5) . ?
C2 C3 1.400(5) . ?
C2 N1 1.414(4) . ?
C3 C4 1.389(5) . ?
C3 H3 0.93 . ?
C4 C5 1.378(6) . ?
C4 H4 0.93 . ?
C5 C6 1.396(6) . ?
C5 H5 0.93 . ?
C6 C7 1.383(5) . ?
C6 H6 0.93 . ?
C7 N2 1.469(5) . ?
C8 C13 1.388(5) . ?
C8 C9 1.389(5) . ?
C8 P1 1.807(4) . ?
C9 C10 1.390(6) . ?
C9 H9 0.93 . ?
C10 C11 1.375(6) . ?
C10 H10 0.93 . ?
C11 C12 1.385(6) . ?
C11 H11 0.93 . ?
C12 C13 1.391(6) . ?
C12 H12 0.93 . ?
C13 H13 0.93 . ?
C14 C19 1.393(5) . ?
C14 C15 1.397(5) . ?
C14 P1 1.799(3) . ?
C15 C16 1.388(5) . ?
C15 H15 0.93 . ?
C16 C17 1.382(6) . ?
C16 H16 0.93 . ?
C17 C18 1.381(6) . ?
C17 H17 0.93 . ?
C18 C19 1.394(5) . ?
C18 H18 0.93 . ?
C19 H19 0.93 . ?
C20 C21 1.396(5) . ?
C20 C25 1.404(5) . ?
C20 P2 1.833(3) . ?
C21 C22 1.397(5) . ?
C21 H21 0.93 . ?
C22 C23 1.381(6) . ?
C22 H22 0.93 . ?
C23 C24 1.384(6) . ?
C23 H23 0.93 . ?
C24 C25 1.390(5) . ?
C24 H24 0.93 . ?
C25 H25 0.93 . ?
C26 C31 1.390(5) . ?
C26 C27 1.403(5) . ?
C26 P2 1.828(3) . ?
C27 C28 1.386(5) . ?
C27 H27 0.93 . ?
C28 C29 1.395(6) . ?
C28 H28 0.93 . ?
C29 C30 1.380(6) . ?
C29 H29 0.93 . ?
C30 C31 1.387(5) . ?
C30 H30 0.93 . ?
C31 H31 0.93 . ?
C32 C33 1.522(5) . ?
C32 C37 1.535(5) . ?
C32 P3 1.869(3) . ?
C32 H32 0.98 . ?
C33 C34 1.526(6) . ?
C33 H33A 0.97 . ?
C33 H33B 0.97 . ?
C34 C35 1.514(6) . ?
C34 H34A 0.97 . ?
C34 H34B 0.97 . ?
C35 C36 1.530(6) . ?
C35 H35A 0.97 . ?
C35 H35B 0.97 . ?
C36 C37 1.524(5) . ?
C36 H36A 0.97 . ?
C36 H36B 0.97 . ?
C37 H37A 0.97 . ?
C37 H37B 0.97 . ?
C38 C43 1.543(5) . ?
C38 C39 1.546(4) . ?
C38 P3 1.868(3) . ?
C38 H38 0.98 . ?
C39 C40 1.524(5) . ?
C39 H39A 0.97 . ?
C39 H39B 0.97 . ?
C40 C41 1.528(6) . ?
C40 H40A 0.97 . ?
C40 H40B 0.97 . ?
C41 C42 1.525(5) . ?
C41 H41A 0.97 . ?
C41 H41B 0.97 . ?
C42 C43 1.535(5) . ?
C42 H42A 0.97 . ?
C42 H42B 0.97 . ?
C43 H43A 0.97 . ?
C43 H43B 0.97 . ?
C44 C49 1.529(5) . ?
C44 C45 1.536(5) . ?
C44 P3 1.873(3) . ?
C44 H44 0.98 . ?
C45 C46 1.530(5) . ?
C45 H45A 0.97 . ?
C45 H45B 0.97 . ?
C46 C47 1.527(5) . ?
C46 H46A 0.97 . ?
C46 H46B 0.97 . ?
C47 C48 1.515(6) . ?
C47 H47A 0.97 . ?
C47 H47B 0.97 . ?
C48 C49 1.534(4) . ?
C48 H48A 0.97 . ?
C48 H48B 0.97 . ?
C49 H49A 0.97 . ?
C49 H49B 0.97 . ?
C51 C56 1.396(5) . ?
C51 C52 1.403(5) . ?
C51 B1 1.649(5) . ?
C52 C53 1.391(5) . ?
C52 H52 0.93 . ?
C53 C54 1.382(5) . ?
C53 C57 1.499(5) . ?
C54 C55 1.393(5) . ?
C54 H54 0.93 . ?
C55 C56 1.395(5) . ?
C55 C58 1.495(5) . ?
C56 H56 0.93 . ?
C57 F3A 1.308(5) . ?
C57 F1A 1.320(5) . ?
C57 F2A 1.347(5) . ?
C57 F3B 1.393(9) . ?
C57 F2B 1.395(9) . ?
C57 F1B 1.644(18) . ?
C58 F6A 1.296(6) . ?
C58 F5B 1.328(9) . ?
C58 F4B 1.350(8) . ?
C58 F5A 1.351(6) . ?
C58 F4A 1.370(6) . ?
C58 F6B 1.376(8) . ?
C59 C64 1.393(5) . ?
C59 C60 1.402(5) . ?
C59 B1 1.645(5) . ?
C60 C61 1.386(5) . ?
C60 H60 0.93 . ?
C61 C62 1.377(6) . ?
C61 C65 1.482(5) . ?
C62 C63 1.389(5) . ?
C62 H62 0.93 . ?
C63 C64 1.392(5) . ?
C63 C66 1.500(5) . ?
C64 H64 0.93 . ?
C65 F9A 1.316(8) . ?
C65 F8A 1.327(8) . ?
C65 F7A 1.330(7) . ?
C65 F7B 1.338(12) . ?
C65 F8B 1.348(12) . ?
C65 F9B 1.387(11) . ?
C66 F11 1.329(5) . ?
C66 F12 1.331(5) . ?
C66 F10 1.339(5) . ?
C67 C68 1.400(5) . ?
C67 C72 1.401(5) . ?
C67 B1 1.641(5) . ?
C68 C69 1.389(5) . ?
C68 H68 0.93 . ?
C69 C70 1.389(5) . ?
C69 C73 1.497(5) . ?
C70 C71 1.386(5) . ?
C70 H70 0.93 . ?
C71 C72 1.397(5) . ?
C71 C74 1.496(5) . ?
C72 H72 0.93 . ?
C73 F15 1.329(5) . ?
C73 F14 1.339(5) . ?
C73 F13 1.340(5) . ?
C74 F16A 1.312(5) . ?
C74 F18A 1.317(5) . ?
C74 F17A 1.341(5) . ?
C74 F18B 1.402(19) . ?
C74 F16B 1.47(2) . ?
C74 F17B 1.503(19) . ?
C75 C80 1.396(5) . ?
C75 C76 1.407(5) . ?
C75 B1 1.643(5) . ?
C76 C77 1.400(5) . ?
C76 H76 0.93 . ?
C77 C78 1.378(5) . ?
C77 C81 1.504(5) . ?
C78 C79 1.389(5) . ?
C78 H78 0.93 . ?
C79 C80 1.401(5) . ?
C79 C82 1.492(6) . ?
C80 H80 0.93 . ?
C81 F20 1.317(5) . ?
C81 F19 1.331(5) . ?
C81 F21 1.332(5) . ?
C82 F22B 1.263(12) . ?
C82 F24A 1.268(6) . ?
C82 F23B 1.316(9) . ?
C82 F23A 1.351(7) . ?
C82 F22A 1.423(7) . ?
C82 F24B 1.472(9) . ?
N1 P1 1.618(3) . ?
N1 Ru1 2.137(3) . ?
N2 Ru1 2.183(3) . ?
N2 HY2 0.85(5) . ?
N2 HY3 1.00(6) . ?
P2 Ru1 2.2254(9) . ?
P3 Ru1 2.2935(9) . ?
Ru1 HY1 1.50(4) . ?
