#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/70/4107023.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_4107023
loop_
_publ_author_name
'Yann Gloaguen'
'Gilles Alcaraz'
'Alban Petit'
'Eric Clot'
'Yannick Coppel'
'Laure Vendier'
'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
;
 Ruthenium Agostic (Phosphinoaryl)borane Complexes: Multinuclear
 Solid-State and Solution NMR, X-ray, and DFT Studies
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17232
_journal_page_last               17238
_journal_paper_doi               10.1021/ja203828r
_journal_volume                  133
_journal_year                    2011
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C60 H97 B N P3 Ru, 0.5 (C4 H9)'
_chemical_formula_sum            'C62 H101.5 B N P3 Ru'
_chemical_formula_weight         1065.73
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.330(2)
_cell_angle_beta                 96.380(2)
_cell_angle_gamma                108.261(2)
_cell_formula_units_Z            2
_cell_length_a                   12.0884(6)
_cell_length_b                   12.5779(6)
_cell_length_c                   20.5574(9)
_cell_measurement_reflns_used    9843
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      32.1
_cell_measurement_theta_min      2.1
_cell_measurement_wavelength     0.71073
_cell_volume                     2884.9(2)
_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 0.99
_diffrn_measured_fraction_theta_max 0.99
_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  0.0383
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56265
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1149
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.46
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         11676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0404P)²+2.5204P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0889
_reflns_number_gt                9706
_reflns_number_total             11676
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja203828r_si_002.cif
_cod_data_source_block           gao110509
_cod_original_formula_sum        'C62 H101.50 B N P3 Ru'
_cod_database_code               4107023
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
C2 C 0.7518(2) 0.3242(2) 0.90516(13) 0.0280(6) Uani 1 1 d .
H2 H 0.7647 0.2764 0.9377 0.034 Uiso 1 1 calc R
C3 C 0.6596(3) 0.3739(2) 0.92896(14) 0.0392(7) Uani 1 1 d .
H3A H 0.6467 0.4259 0.9005 0.059 Uiso 1 1 calc R
H3B H 0.6878 0.4162 0.9754 0.059 Uiso 1 1 calc R
H3C H 0.5851 0.3116 0.9262 0.059 Uiso 1 1 calc R
C4 C 0.8713(3) 0.4187(2) 0.91167(15) 0.0380(7) Uani 1 1 d .
H4A H 0.9244 0.3872 0.8886 0.057 Uiso 1 1 calc R
H4B H 0.9062 0.4486 0.9591 0.057 Uiso 1 1 calc R
H4C H 0.8598 0.4807 0.8915 0.057 Uiso 1 1 calc R
C5 C 0.6660(2) 0.2845(2) 0.77961(13) 0.0271(6) Uani 1 1 d .
H5 H 0.6748 0.2333 0.7394 0.032 Uiso 1 1 calc R
C6 C 0.5338(3) 0.2663(3) 0.77266(15) 0.0385(7) Uani 1 1 d .
H6A H 0.4908 0.188 0.7764 0.058 Uiso 1 1 calc R
H6B H 0.5054 0.2787 0.7289 0.058 Uiso 1 1 calc R
H6C H 0.5204 0.3207 0.8082 0.058 Uiso 1 1 calc R
C7 C 0.7328(3) 0.4059(2) 0.77317(14) 0.0343(7) Uani 1 1 d .
H7A H 0.7195 0.4608 0.8084 0.051 Uiso 1 1 calc R
H7B H 0.7044 0.4177 0.7293 0.051 Uiso 1 1 calc R
H7C H 0.8175 0.4175 0.7777 0.051 Uiso 1 1 calc R
C8 C 0.7102(2) 0.07270(19) 0.89547(11) 0.0177(5) Uani 1 1 d .
C9 C 0.6421(2) 0.0831(2) 0.94513(12) 0.0219(5) Uani 1 1 d .
H9 H 0.5912 0.1269 0.9415 0.026 Uiso 1 1 calc R
C10 C 0.6464(2) 0.0314(2) 0.99978(12) 0.0255(6) Uani 1 1 d .
H10 H 0.5991 0.0402 1.0328 0.031 Uiso 1 1 calc R
C11 C 0.7194(2) -0.0327(2) 1.00585(12) 0.0254(5) Uani 1 1 d .
H11 H 0.7216 -0.0692 1.0427 0.03 Uiso 1 1 calc R
C12 C 0.7898(2) -0.0440(2) 0.95797(12) 0.0220(5) Uani 1 1 d .
H12 H 0.8412 -0.087 0.9626 0.026 Uiso 1 1 calc R
C13 C 0.7852(2) 0.00750(19) 0.90332(11) 0.0171(5) Uani 1 1 d .
C14 C 0.9273(2) -0.11712(19) 0.83962(12) 0.0194(5) Uani 1 1 d .
C15 C 0.9021(2) -0.2087(2) 0.78626(13) 0.0248(5) Uani 1 1 d .
H15 H 0.8527 -0.2117 0.7462 0.03 Uiso 1 1 calc R
C16 C 0.9481(2) -0.2968(2) 0.79041(15) 0.0349(7) Uani 1 1 d .
H16 H 0.9298 -0.3591 0.7534 0.042 Uiso 1 1 calc R
C17 C 1.0202(2) -0.2934(2) 0.84833(16) 0.0351(7) Uani 1 1 d .
H17 H 1.0506 -0.3538 0.8516 0.042 Uiso 1 1 calc R
C18 C 1.0474(2) -0.2022(2) 0.90105(14) 0.0310(6) Uani 1 1 d .
H18 H 1.0975 -0.1993 0.9408 0.037 Uiso 1 1 calc R
C19 C 1.0023(2) -0.1138(2) 0.89692(13) 0.0247(5) Uani 1 1 d .
H19 H 1.0231 -0.0506 0.9336 0.03 Uiso 1 1 calc R
C20 C 1.0053(2) 0.11766(19) 0.86723(12) 0.0187(5) Uani 1 1 d .
C21 C 1.0160(2) 0.2053(2) 0.92090(12) 0.0259(6) Uani 1 1 d .
H21 H 0.9479 0.2077 0.9393 0.031 Uiso 1 1 calc R
C22 C 1.1243(2) 0.2892(2) 0.94803(13) 0.0323(6) Uani 1 1 d .
H22 H 1.1298 0.3482 0.9848 0.039 Uiso 1 1 calc R
C23 C 1.2237(2) 0.2877(2) 0.92194(14) 0.0339(7) Uani 1 1 d .
H23 H 1.298 0.345 0.9408 0.041 Uiso 1 1 calc R
C24 C 1.2148(2) 0.2021(2) 0.86817(14) 0.0308(6) Uani 1 1 d .
H24 H 1.2832 0.201 0.8498 0.037 Uiso 1 1 calc R
C25 C 1.1070(2) 0.1182(2) 0.84096(13) 0.0239(5) Uani 1 1 d .
H25 H 1.102 0.06 0.8039 0.029 Uiso 1 1 calc R
C26 C 0.5427(2) -0.2388(2) 0.82710(12) 0.0192(5) Uani 1 1 d .
H26 H 0.5721 -0.1713 0.8654 0.023 Uiso 1 1 calc R
C27 C 0.4175(2) -0.3071(2) 0.83677(13) 0.0280(6) Uani 1 1 d .
H27A H 0.366 -0.2599 0.8332 0.034 Uiso 1 1 calc R
H27B H 0.384 -0.3768 0.8008 0.034 Uiso 1 1 calc R
C28 C 0.4189(2) -0.3416(2) 0.90502(13) 0.0324(6) Uani 1 1 d .
H28A H 0.4445 -0.2719 0.941 0.039 Uiso 1 1 calc R
H28B H 0.3378 -0.3884 0.9085 0.039 Uiso 1 1 calc R
C29 C 0.5005(3) -0.4087(2) 0.91478(14) 0.0331(6) Uani 1 1 d .
H29A H 0.4707 -0.4823 0.8817 0.04 Uiso 1 1 calc R
H29B H 0.5027 -0.4258 0.9602 0.04 Uiso 1 1 calc R
C30 C 0.6246(2) -0.3409(2) 0.90620(13) 0.0300(6) Uani 1 1 d .
H30A H 0.6767 -0.3873 0.9109 0.036 Uiso 1 1 calc R
H30B H 0.657 -0.2705 0.9417 0.036 Uiso 1 1 calc R
C31 C 0.6234(2) -0.3087(2) 0.83766(13) 0.0252(5) Uani 1 1 d .
H31A H 0.7048 -0.2639 0.8336 0.03 Uiso 1 1 calc R
H31B H 0.5961 -0.3794 0.8023 0.03 Uiso 1 1 calc R
C32 C 0.5281(2) -0.30000(19) 0.67640(11) 0.0184(5) Uani 1 1 d .
H32 H 0.52 -0.2659 0.6362 0.022 Uiso 1 1 calc R
C33 C 0.6289(2) -0.3478(2) 0.66796(13) 0.0237(5) Uani 1 1 d .
H33A H 0.7032 -0.2838 0.6705 0.028 Uiso 1 1 calc R
H33B H 0.6401 -0.3868 0.705 0.028 Uiso 1 1 calc R
C34 C 0.6037(2) -0.4325(2) 0.60112(14) 0.0308(6) Uani 1 1 d .
H34A H 0.6028 -0.3912 0.5641 0.037 Uiso 1 1 calc R
H34B H 0.668 -0.4654 0.5991 0.037 Uiso 1 1 calc R
C35 C 0.4861(2) -0.5287(2) 0.59198(14) 0.0310(6) Uani 1 1 d .
H35A H 0.4702 -0.5785 0.547 0.037 Uiso 1 1 calc R
H35B H 0.49 -0.5759 0.6258 0.037 Uiso 1 1 calc R
C36 C 0.3866(2) -0.4806(2) 0.59946(13) 0.0279(6) Uani 1 1 d .
H36A H 0.3113 -0.5442 0.5951 0.034 Uiso 1 1 calc R
H36B H 0.3784 -0.4389 0.5633 0.034 Uiso 1 1 calc R
C37 C 0.4110(2) -0.3997(2) 0.66718(13) 0.0251(5) Uani 1 1 d .
H37A H 0.4145 -0.4426 0.7033 0.03 Uiso 1 1 calc R
H37B H 0.3454 -0.3689 0.6707 0.03 Uiso 1 1 calc R
C38 C 0.4158(2) -0.1503(2) 0.73763(11) 0.0182(5) Uani 1 1 d .
H38 H 0.3534 -0.2243 0.7381 0.022 Uiso 1 1 calc R
C39 C 0.4053(2) -0.0623(2) 0.79532(13) 0.0266(6) Uani 1 1 d .
H39A H 0.428 -0.0815 0.8385 0.032 Uiso 1 1 calc R
H39B H 0.4597 0.0147 0.7946 0.032 Uiso 1 1 calc R
C40 C 0.2784(3) -0.0618(3) 0.78880(14) 0.0415(8) Uani 1 1 d .
H40A H 0.2725 -0.0038 0.8258 0.05 Uiso 1 1 calc R
H40B H 0.2246 -0.1377 0.7922 0.05 Uiso 1 1 calc R
C41 C 0.2404(3) -0.0346(3) 0.72127(15) 0.0458(8) Uani 1 1 d .
H41A H 0.1563 -0.0403 0.7165 0.055 Uiso 1 1 calc R
H41B H 0.2879 0.0449 0.7203 0.055 Uiso 1 1 calc R
C42 C 0.2568(2) -0.1159(3) 0.66322(13) 0.0317(6) Uani 1 1 d .
H42A H 0.2388 -0.0914 0.621 0.038 Uiso 1 1 calc R
H42B H 0.2004 -0.1938 0.6602 0.038 Uiso 1 1 calc R
C43 C 0.3826(2) -0.1194(2) 0.67114(12) 0.0246(5) Uani 1 1 d .
H43A H 0.3887 -0.1767 0.6338 0.03 Uiso 1 1 calc R
H43B H 0.4385 -0.0437 0.6692 0.03 Uiso 1 1 calc R
C44 C 0.7451(2) 0.16187(19) 0.61833(11) 0.0174(5) Uani 1 1 d .
H44 H 0.7682 0.2392 0.6483 0.021 Uiso 1 1 calc R
C45 C 0.6101(2) 0.1150(2) 0.60855(12) 0.0210(5) Uani 1 1 d .
H45A H 0.5809 0.0394 0.5774 0.025 Uiso 1 1 calc R
H45B H 0.5855 0.1039 0.652 0.025 Uiso 1 1 calc R
C46 C 0.5542(2) 0.1953(2) 0.58071(13) 0.0260(6) Uani 1 1 d .
H46A H 0.467 0.1601 0.5731 0.031 Uiso 1 1 calc R
H46B H 0.5769 0.2682 0.6139 0.031 Uiso 1 1 calc R
C47 C 0.5936(2) 0.2194(2) 0.51550(13) 0.0276(6) Uani 1 1 d .
H47A H 0.5604 0.2757 0.5004 0.033 Uiso 1 1 calc R
H47B H 0.5628 0.1479 0.4807 0.033 Uiso 1 1 calc R
C48 C 0.7273(2) 0.2659(2) 0.52388(13) 0.0271(6) Uani 1 1 d .
H48A H 0.7574 0.3418 0.5548 0.032 Uiso 1 1 calc R
H48B H 0.7507 0.2762 0.48 0.032 Uiso 1 1 calc R
C49 C 0.7833(2) 0.1851(2) 0.55161(12) 0.0222(5) Uani 1 1 d .
H49A H 0.8705 0.2195 0.5585 0.027 Uiso 1 1 calc R
H49B H 0.7595 0.1118 0.5187 0.027 Uiso 1 1 calc R
C50 C 0.84992(19) -0.01667(19) 0.59515(11) 0.0162(5) Uani 1 1 d .
H50 H 0.8877 0.0328 0.5647 0.019 Uiso 1 1 calc R
C51 C 0.7372(2) -0.10783(19) 0.55304(11) 0.0187(5) Uani 1 1 d .
H51A H 0.6973 -0.1593 0.5814 0.022 Uiso 1 1 calc R
H51B H 0.6823 -0.07 0.5366 0.022 Uiso 1 1 calc R
C52 C 0.7656(2) -0.1783(2) 0.49345(12) 0.0219(5) Uani 1 1 d .
H52A H 0.6918 -0.2382 0.4683 0.026 Uiso 1 1 calc R
H52B H 0.7988 -0.1279 0.463 0.026 Uiso 1 1 calc R
C53 C 0.8536(2) -0.2343(2) 0.51611(12) 0.0237(5) Uani 1 1 d .
H53A H 0.8741 -0.2752 0.4764 0.028 Uiso 1 1 calc R
H53B H 0.8172 -0.2911 0.5425 0.028 Uiso 1 1 calc R
C54 C 0.9657(2) -0.1448(2) 0.55863(12) 0.0225(5) Uani 1 1 d .
H54A H 1.0198 -0.1835 0.575 0.027 Uiso 1 1 calc R
H54B H 1.0067 -0.093 0.5308 0.027 Uiso 1 1 calc R
C55 C 0.9370(2) -0.0749(2) 0.61818(12) 0.0202(5) Uani 1 1 d .
H55A H 1.0108 -0.0159 0.6439 0.024 Uiso 1 1 calc R
H55B H 0.9023 -0.1257 0.6481 0.024 Uiso 1 1 calc R
C56 C 0.9720(2) 0.18626(19) 0.69723(11) 0.0181(5) Uani 1 1 d .
H56 H 1.0102 0.1507 0.7291 0.022 Uiso 1 1 calc R
C57 C 0.9662(2) 0.2948(2) 0.74058(13) 0.0236(5) Uani 1 1 d .
H57A H 0.9111 0.273 0.7722 0.028 Uiso 1 1 calc R
H57B H 0.9345 0.3379 0.7116 0.028 Uiso 1 1 calc R
C58 C 1.0875(2) 0.3722(2) 0.78015(13) 0.0290(6) Uani 1 1 d .
H58A H 1.0811 0.4453 0.8026 0.035 Uiso 1 1 calc R
H58B H 1.1123 0.3349 0.8152 0.035 Uiso 1 1 calc R
C59 C 1.1816(2) 0.3973(2) 0.73584(15) 0.0368(7) Uani 1 1 d .
H59A H 1.1664 0.4495 0.7075 0.044 Uiso 1 1 calc R
H59B H 1.2601 0.4366 0.7645 0.044 Uiso 1 1 calc R
C60 C 1.1835(2) 0.2890(2) 0.69101(14) 0.0317(6) Uani 1 1 d .
H60A H 1.2098 0.2414 0.7189 0.038 Uiso 1 1 calc R
H60B H 1.2407 0.31 0.6604 0.038 Uiso 1 1 calc R
C61 C 1.0606(2) 0.2200(2) 0.64999(12) 0.0259(6) Uani 1 1 d .
H61A H 1.0636 0.1503 0.621 0.031 Uiso 1 1 calc R
H61B H 1.035 0.2665 0.6209 0.031 Uiso 1 1 calc R
C80 C 0.0363(6) 0.5214(6) 0.5922(5) 0.051(2) Uani 0.5 1 d P
H80A H 0.0135 0.4389 0.5929 0.061 Uiso 0.5 1 calc PR
H80B H 0.1238 0.554 0.5998 0.061 Uiso 0.5 1 calc PR
C81 C 0.0028(7) 0.5643(7) 0.6312(4) 0.069(3) Uani 0.5 1 d P
H81A H 0.0226 0.6453 0.629 0.103 Uiso 0.5 1 calc PR
H81B H 0.0385 0.558 0.6749 0.103 Uiso 0.5 1 calc PR
H81C H -0.0833 0.5286 0.625 0.103 Uiso 0.5 1 calc PR
C82 C -0.0125(4) 0.5362(4) 0.5270(4) 0.121(3) Uani 1 1 d .
H82A H -0.0991 0.5174 0.5234 0.146 Uiso 1 1 calc R
H82B H 0.0221 0.6172 0.5236 0.146 Uiso 1 1 calc R
N1 N 0.71079(18) 0.24478(16) 0.83874(10) 0.0201(4) Uani 1 1 d .
B1 B 0.7024(2) 0.1282(2) 0.83113(14) 0.0185(5) Uani 1 1 d .
P1 P 0.86342(5) -0.00252(5) 0.83228(3) 0.01552(13) Uani 1 1 d .
P2 P 0.55976(5) -0.17672(5) 0.74949(3) 0.01433(12) Uani 1 1 d .
P3 P 0.82061(5) 0.07919(5) 0.66518(3) 0.01384(12) Uani 1 1 d .
Ru1 Ru 0.722797(15) -0.019266(15) 0.740145(9) 0.01325(6) Uani 1 1 d .
HY1 H 0.766(2) -0.114(2) 0.7016(13) 0.030(7) Uiso 1 1 d .
HY2 H 0.627(2) -0.054(2) 0.6751(13) 0.028(7) Uiso 1 1 d .
HY3 H 0.651(2) 0.076(2) 0.7747(13) 0.025(7) 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'
B B 0.0013 0.0007 '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
N1 C2 C3 113.9(2) .
N1 C2 C4 114.3(2) .
C3 C2 C4 111.0(2) .
N1 C2 H2 105.6 .
C3 C2 H2 105.6 .
C4 C2 H2 105.6 .
C2 C3 H3A 109.5 .
C2 C3 H3B 109.5 .
H3A C3 H3B 109.5 .
C2 C3 H3C 109.5 .
H3A C3 H3C 109.5 .
H3B C3 H3C 109.5 .
C2 C4 H4A 109.5 .
C2 C4 H4B 109.5 .
H4A C4 H4B 109.5 .
C2 C4 H4C 109.5 .
H4A C4 H4C 109.5 .
H4B C4 H4C 109.5 .
N1 C5 C7 116.9(2) .
N1 C5 C6 112.6(2) .
C7 C5 C6 109.6(2) .
N1 C5 H5 105.6 .
C7 C5 H5 105.6 .
C6 C5 H5 105.6 .
C5 C6 H6A 109.5 .
C5 C6 H6B 109.5 .
H6A C6 H6B 109.5 .
C5 C6 H6C 109.5 .
H6A C6 H6C 109.5 .
H6B C6 H6C 109.5 .
C5 C7 H7A 109.5 .
C5 C7 H7B 109.5 .
H7A C7 H7B 109.5 .
C5 C7 H7C 109.5 .
H7A C7 H7C 109.5 .
H7B C7 H7C 109.5 .
C9 C8 C13 116.9(2) .
C9 C8 B1 122.3(2) .
C13 C8 B1 120.7(2) .
C10 C9 C8 122.1(2) .
C10 C9 H9 119 .
C8 C9 H9 119 .
C11 C10 C9 119.8(2) .
C11 C10 H10 120.1 .
C9 C10 H10 120.1 .
C10 C11 C12 119.9(2) .
C10 C11 H11 120 .
C12 C11 H11 120 .
C11 C12 C13 120.2(2) .
C11 C12 H12 119.9 .
C13 C12 H12 119.9 .
C12 C13 C8 121.1(2) .
C12 C13 P1 127.56(18) .
C8 C13 P1 111.32(17) .
C15 C14 C19 118.1(2) .
C15 C14 P1 119.69(18) .
C19 C14 P1 122.25(18) .
C14 C15 C16 121.1(2) .
C14 C15 H15 119.5 .
C16 C15 H15 119.5 .
C17 C16 C15 120.0(3) .
C17 C16 H16 120 .
C15 C16 H16 120 .
C18 C17 C16 119.4(2) .
C18 C17 H17 120.3 .
C16 C17 H17 120.3 .
C17 C18 C19 120.7(3) .
C17 C18 H18 119.7 .
C19 C18 H18 119.7 .
C14 C19 C18 120.7(2) .
C14 C19 H19 119.6 .
C18 C19 H19 119.6 .
C21 C20 C25 117.7(2) .
C21 C20 P1 122.84(19) .
C25 C20 P1 119.42(18) .
C22 C21 C20 121.2(2) .
C22 C21 H21 119.4 .
C20 C21 H21 119.4 .
C23 C22 C21 120.3(3) .
C23 C22 H22 119.8 .
C21 C22 H22 119.8 .
C22 C23 C24 119.5(2) .
C22 C23 H23 120.3 .
C24 C23 H23 120.3 .
C23 C24 C25 120.4(3) .
C23 C24 H24 119.8 .
C25 C24 H24 119.8 .
C24 C25 C20 120.9(2) .
C24 C25 H25 119.5 .
C20 C25 H25 119.5 .
C31 C26 C27 108.8(2) .
C31 C26 P2 112.46(16) .
C27 C26 P2 118.59(17) .
C31 C26 H26 105.3 .
C27 C26 H26 105.3 .
P2 C26 H26 105.3 .
C28 C27 C26 111.6(2) .
C28 C27 H27A 109.3 .
C26 C27 H27A 109.3 .
C28 C27 H27B 109.3 .
C26 C27 H27B 109.3 .
H27A C27 H27B 108 .
C29 C28 C27 111.8(2) .
C29 C28 H28A 109.3 .
C27 C28 H28A 109.3 .
C29 C28 H28B 109.3 .
C27 C28 H28B 109.3 .
H28A C28 H28B 107.9 .
C28 C29 C30 110.3(2) .
C28 C29 H29A 109.6 .
C30 C29 H29A 109.6 .
C28 C29 H29B 109.6 .
C30 C29 H29B 109.6 .
H29A C29 H29B 108.1 .
C29 C30 C31 110.8(2) .
C29 C30 H30A 109.5 .
C31 C30 H30A 109.5 .
C29 C30 H30B 109.5 .
C31 C30 H30B 109.5 .
H30A C30 H30B 108.1 .
C26 C31 C30 111.9(2) .
C26 C31 H31A 109.2 .
C30 C31 H31A 109.2 .
C26 C31 H31B 109.2 .
C30 C31 H31B 109.2 .
H31A C31 H31B 107.9 .
C33 C32 C37 109.39(19) .
C33 C32 P2 115.72(16) .
C37 C32 P2 117.41(16) .
C33 C32 H32 104.2 .
C37 C32 H32 104.2 .
P2 C32 H32 104.2 .
C34 C33 C32 111.9(2) .
C34 C33 H33A 109.2 .
C32 C33 H33A 109.2 .
C34 C33 H33B 109.2 .
C32 C33 H33B 109.2 .
H33A C33 H33B 107.9 .
C35 C34 C33 111.8(2) .
C35 C34 H34A 109.3 .
C33 C34 H34A 109.3 .
C35 C34 H34B 109.3 .
C33 C34 H34B 109.3 .
H34A C34 H34B 107.9 .
C36 C35 C34 110.5(2) .
C36 C35 H35A 109.5 .
C34 C35 H35A 109.5 .
C36 C35 H35B 109.5 .
C34 C35 H35B 109.5 .
H35A C35 H35B 108.1 .
C35 C36 C37 110.8(2) .
C35 C36 H36A 109.5 .
C37 C36 H36A 109.5 .
C35 C36 H36B 109.5 .
C37 C36 H36B 109.5 .
H36A C36 H36B 108.1 .
C36 C37 C32 111.3(2) .
C36 C37 H37A 109.4 .
C32 C37 H37A 109.4 .
C36 C37 H37B 109.4 .
C32 C37 H37B 109.4 .
H37A C37 H37B 108 .
C43 C38 C39 109.6(2) .
C43 C38 P2 115.50(16) .
C39 C38 P2 113.09(16) .
C43 C38 H38 106 .
C39 C38 H38 106 .
P2 C38 H38 106 .
C40 C39 C38 109.9(2) .
C40 C39 H39A 109.7 .
C38 C39 H39A 109.7 .
C40 C39 H39B 109.7 .
C38 C39 H39B 109.7 .
H39A C39 H39B 108.2 .
C39 C40 C41 110.5(2) .
C39 C40 H40A 109.6 .
C41 C40 H40A 109.6 .
C39 C40 H40B 109.6 .
C41 C40 H40B 109.6 .
H40A C40 H40B 108.1 .
C42 C41 C40 111.5(2) .
C42 C41 H41A 109.3 .
C40 C41 H41A 109.3 .
C42 C41 H41B 109.3 .
C40 C41 H41B 109.3 .
H41A C41 H41B 108 .
C41 C42 C43 111.8(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 .
C38 C43 C42 110.6(2) .
C38 C43 H43A 109.5 .
C42 C43 H43A 109.5 .
C38 C43 H43B 109.5 .
C42 C43 H43B 109.5 .
H43A C43 H43B 108.1 .
C45 C44 C49 109.28(19) .
C45 C44 P3 114.12(15) .
C49 C44 P3 117.07(16) .
C45 C44 H44 105 .
C49 C44 H44 105 .
P3 C44 H44 105 .
C46 C45 C44 111.9(2) .
C46 C45 H45A 109.2 .
C44 C45 H45A 109.2 .
C46 C45 H45B 109.2 .
C44 C45 H45B 109.2 .
H45A C45 H45B 107.9 .
C47 C46 C45 111.4(2) .
C47 C46 H46A 109.4 .
C45 C46 H46A 109.4 .
C47 C46 H46B 109.4 .
C45 C46 H46B 109.4 .
H46A C46 H46B 108 .
C46 C47 C48 111.0(2) .
C46 C47 H47A 109.4 .
C48 C47 H47A 109.4 .
C46 C47 H47B 109.4 .
C48 C47 H47B 109.4 .
H47A C47 H47B 108 .
C47 C48 C49 111.4(2) .
C47 C48 H48A 109.3 .
C49 C48 H48A 109.3 .
C47 C48 H48B 109.3 .
C49 C48 H48B 109.3 .
H48A C48 H48B 108 .
C48 C49 C44 111.4(2) .
C48 C49 H49A 109.4 .
C44 C49 H49A 109.4 .
C48 C49 H49B 109.4 .
C44 C49 H49B 109.4 .
H49A C49 H49B 108 .
C55 C50 C51 109.37(18) .
C55 C50 P3 113.18(15) .
C51 C50 P3 113.44(15) .
C55 C50 H50 106.8 .
C51 C50 H50 106.8 .
P3 C50 H50 106.8 .
C52 C51 C50 111.22(19) .
C52 C51 H51A 109.4 .
C50 C51 H51A 109.4 .
C52 C51 H51B 109.4 .
C50 C51 H51B 109.4 .
H51A C51 H51B 108 .
C53 C52 C51 111.29(19) .
C53 C52 H52A 109.4 .
C51 C52 H52A 109.4 .
C53 C52 H52B 109.4 .
C51 C52 H52B 109.4 .
H52A C52 H52B 108 .
C52 C53 C54 110.7(2) .
C52 C53 H53A 109.5 .
C54 C53 H53A 109.5 .
C52 C53 H53B 109.5 .
C54 C53 H53B 109.5 .
H53A C53 H53B 108.1 .
C55 C54 C53 111.12(19) .
C55 C54 H54A 109.4 .
C53 C54 H54A 109.4 .
C55 C54 H54B 109.4 .
C53 C54 H54B 109.4 .
H54A C54 H54B 108 .
C54 C55 C50 111.22(19) .
C54 C55 H55A 109.4 .
C50 C55 H55A 109.4 .
C54 C55 H55B 109.4 .
C50 C55 H55B 109.4 .
H55A C55 H55B 108 .
C57 C56 C61 109.16(19) .
C57 C56 P3 111.03(16) .
C61 C56 P3 121.14(16) .
C57 C56 H56 104.7 .
C61 C56 H56 104.7 .
P3 C56 H56 104.7 .
C56 C57 C58 112.2(2) .
C56 C57 H57A 109.2 .
C58 C57 H57A 109.2 .
C56 C57 H57B 109.2 .
C58 C57 H57B 109.2 .
H57A C57 H57B 107.9 .
C59 C58 C57 112.4(2) .
C59 C58 H58A 109.1 .
C57 C58 H58A 109.1 .
C59 C58 H58B 109.1 .
C57 C58 H58B 109.1 .
H58A C58 H58B 107.9 .
C60 C59 C58 112.4(2) .
C60 C59 H59A 109.1 .
C58 C59 H59A 109.1 .
C60 C59 H59B 109.1 .
C58 C59 H59B 109.1 .
H59A C59 H59B 107.9 .
C59 C60 C61 110.9(2) .
C59 C60 H60A 109.5 .
C61 C60 H60A 109.5 .
C59 C60 H60B 109.5 .
C61 C60 H60B 109.5 .
H60A C60 H60B 108.1 .
C60 C61 C56 109.7(2) .
C60 C61 H61A 109.7 .
C56 C61 H61A 109.7 .
C60 C61 H61B 109.7 .
C56 C61 H61B 109.7 .
H61A C61 H61B 108.2 .
C81 C80 C82 109.3(7) .
C81 C80 H80A 109.8 .
C82 C80 H80A 109.8 .
C81 C80 H80B 109.8 .
C82 C80 H80B 109.8 .
H80A C80 H80B 108.3 .
C80 C81 H81A 109.5 .
C80 C81 H81B 109.5 .
H81A C81 H81B 109.5 .
C80 C81 H81C 109.5 .
H81A C81 H81C 109.5 .
H81B C81 H81C 109.5 .
C82 C82 C80 111.2(5) 2_566
C82 C82 H82A 109.4 2_566
C80 C82 H82A 109.4 .
C82 C82 H82B 109.4 2_566
C80 C82 H82B 109.4 .
H82A C82 H82B 108 .
B1 N1 C2 121.3(2) .
B1 N1 C5 118.7(2) .
C2 N1 C5 119.69(19) .
N1 B1 C8 120.2(2) .
N1 B1 Ru1 135.51(18) .
C8 B1 Ru1 102.65(15) .
N1 B1 HY3 109.7(12) .
C8 B1 HY3 125.5(12) .
C13 P1 C14 105.68(11) .
C13 P1 C20 99.69(10) .
C14 P1 C20 94.93(10) .
C13 P1 Ru1 103.71(7) .
C14 P1 Ru1 121.43(8) .
C20 P1 Ru1 128.08(7) .
C38 P2 C32 99.33(10) .
C38 P2 C26 98.27(10) .
C32 P2 C26 107.26(10) .
C38 P2 Ru1 113.22(8) .
C32 P2 Ru1 110.81(7) .
C26 P2 Ru1 124.57(8) .
C50 P3 C56 101.12(10) .
C50 P3 C44 101.56(10) .
C56 P3 C44 102.33(10) .
C50 P3 Ru1 112.97(7) .
C56 P3 Ru1 117.94(7) .
C44 P3 Ru1 118.32(7) .
P3 Ru1 P1 107.91(2) .
P3 Ru1 P2 144.37(2) .
P1 Ru1 P2 102.95(2) .
P3 Ru1 B1 106.64(6) .
P1 Ru1 B1 74.03(6) .
P2 Ru1 B1 98.53(6) .
P3 Ru1 HY1 79.6(9) .
P1 Ru1 HY1 87.4(10) .
P2 Ru1 HY1 84.4(10) .
B1 Ru1 HY1 161.4(10) .
P3 Ru1 HY2 75.7(9) .
P1 Ru1 HY2 169.6(9) .
P2 Ru1 HY2 71.0(9) .
B1 Ru1 HY2 114.7(9) .
HY1 Ru1 HY2 83.6(13) .
P3 Ru1 HY3 101.4(8) .
P1 Ru1 HY3 101.0(8) .
P2 Ru1 HY3 89.6(8) .
B1 Ru1 HY3 27.1(8) .
HY1 Ru1 HY3 170.6(12) .
HY2 Ru1 HY3 87.6(12) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 N1 1.485(3) .
C2 C3 1.527(4) .
C2 C4 1.532(4) .
C2 H2 1 .
C3 H3A 0.98 .
C3 H3B 0.98 .
C3 H3C 0.98 .
C4 H4A 0.98 .
C4 H4B 0.98 .
C4 H4C 0.98 .
C5 N1 1.497(3) .
C5 C7 1.523(4) .
C5 C6 1.528(4) .
C5 H5 1 .
C6 H6A 0.98 .
C6 H6B 0.98 .
C6 H6C 0.98 .
C7 H7A 0.98 .
C7 H7B 0.98 .
C7 H7C 0.98 .
C8 C9 1.396(3) .
C8 C13 1.413(3) .
C8 B1 1.600(4) .
C9 C10 1.390(3) .
C9 H9 0.95 .
C10 C11 1.378(4) .
C10 H10 0.95 .
C11 C12 1.389(3) .
C11 H11 0.95 .
C12 C13 1.389(3) .
C12 H12 0.95 .
C13 P1 1.834(2) .
C14 C15 1.386(3) .
C14 C19 1.391(3) .
C14 P1 1.854(2) .
C15 C16 1.396(4) .
C15 H15 0.95 .
C16 C17 1.382(4) .
C16 H16 0.95 .
C17 C18 1.371(4) .
C17 H17 0.95 .
C18 C19 1.393(3) .
C18 H18 0.95 .
C19 H19 0.95 .
C20 C21 1.390(3) .
C20 C25 1.395(3) .
C20 P1 1.868(2) .
C21 C22 1.385(4) .
C21 H21 0.95 .
C22 C23 1.373(4) .
C22 H22 0.95 .
C23 C24 1.381(4) .
C23 H23 0.95 .
C24 C25 1.383(4) .
C24 H24 0.95 .
C25 H25 0.95 .
C26 C31 1.525(3) .
C26 C27 1.541(3) .
C26 P2 1.890(2) .
C26 H26 1 .
C27 C28 1.535(3) .
C27 H27A 0.99 .
C27 H27B 0.99 .
C28 C29 1.503(4) .
C28 H28A 0.99 .
C28 H28B 0.99 .
C29 C30 1.521(4) .
C29 H29A 0.99 .
C29 H29B 0.99 .
C30 C31 1.528(3) .
C30 H30A 0.99 .
C30 H30B 0.99 .
C31 H31A 0.99 .
C31 H31B 0.99 .
C32 C33 1.532(3) .
C32 C37 1.537(3) .
C32 P2 1.885(2) .
C32 H32 1 .
C33 C34 1.531(3) .
C33 H33A 0.99 .
C33 H33B 0.99 .
C34 C35 1.520(4) .
C34 H34A 0.99 .
C34 H34B 0.99 .
C35 C36 1.518(4) .
C35 H35A 0.99 .
C35 H35B 0.99 .
C36 C37 1.524(3) .
C36 H36A 0.99 .
C36 H36B 0.99 .
C37 H37A 0.99 .
C37 H37B 0.99 .
C38 C43 1.526(3) .
C38 C39 1.530(3) .
C38 P2 1.870(2) .
C38 H38 1 .
C39 C40 1.527(4) .
C39 H39A 0.99 .
C39 H39B 0.99 .
C40 C41 1.538(4) .
C40 H40A 0.99 .
C40 H40B 0.99 .
C41 C42 1.514(4) .
C41 H41A 0.99 .
C41 H41B 0.99 .
C42 C43 1.526(3) .
C42 H42A 0.99 .
C42 H42B 0.99 .
C43 H43A 0.99 .
C43 H43B 0.99 .
C44 C45 1.528(3) .
C44 C49 1.538(3) .
C44 P3 1.889(2) .
C44 H44 1 .
C45 C46 1.527(3) .
C45 H45A 0.99 .
C45 H45B 0.99 .
C46 C47 1.516(4) .
C46 H46A 0.99 .
C46 H46B 0.99 .
C47 C48 1.516(4) .
C47 H47A 0.99 .
C47 H47B 0.99 .
C48 C49 1.533(3) .
C48 H48A 0.99 .
C48 H48B 0.99 .
C49 H49A 0.99 .
C49 H49B 0.99 .
C50 C55 1.534(3) .
C50 C51 1.535(3) .
C50 P3 1.863(2) .
C50 H50 1 .
C51 C52 1.528(3) .
C51 H51A 0.99 .
C51 H51B 0.99 .
C52 C53 1.521(3) .
C52 H52A 0.99 .
C52 H52B 0.99 .
C53 C54 1.526(3) .
C53 H53A 0.99 .
C53 H53B 0.99 .
C54 C55 1.526(3) .
C54 H54A 0.99 .
C54 H54B 0.99 .
C55 H55A 0.99 .
C55 H55B 0.99 .
C56 C57 1.531(3) .
C56 C61 1.533(3) .
C56 P3 1.870(2) .
C56 H56 1 .
C57 C58 1.531(3) .
C57 H57A 0.99 .
C57 H57B 0.99 .
C58 C59 1.523(4) .
C58 H58A 0.99 .
C58 H58B 0.99 .
C59 C60 1.523(4) .
C59 H59A 0.99 .
C59 H59B 0.99 .
C60 C61 1.532(3) .
C60 H60A 0.99 .
C60 H60B 0.99 .
C61 H61A 0.99 .
C61 H61B 0.99 .
C80 C81 1.081(10) .
C80 C82 1.466(10) .
C80 H80A 0.99 .
C80 H80B 0.99 .
C81 H81A 0.98 .
C81 H81B 0.98 .
C81 H81C 0.98 .
C82 C82 1.440(12) 2_566
C82 H82A 0.99 .
C82 H82B 0.99 .
N1 B1 1.419(3) .
B1 Ru1 2.503(3) .
B1 HY3 1.22(3) .
P1 Ru1 2.3350(6) .
P2 Ru1 2.3674(6) .
P3 Ru1 2.3265(6) .
Ru1 HY1 1.58(3) .
Ru1 HY2 1.57(3) .
Ru1 HY3 1.79(3) .
