#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:41:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178529 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/34/4063429.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_4063429
loop_
_publ_author_name
'Shima, Takanori'
'Namura, Kyo'
'Kameo, Hajime'
'Kakuta, Satoshi'
'Suzuki, Hiroharu'
_publ_contact_author_address
;
       Hiroharu Suzuki
    Department of Applied Chemistry,
       Graduate School of Science and Engineering,
       Tokyo Institute of Technology,
       O-okayama, Meguro-ku, Tokyo
       152-8552, Japan 

;
_publ_contact_author_email       hiroharu@o.cc.titech.ac.jp
_publ_contact_author_fax         '+81 3 5734 3913'
_publ_contact_author_phone       '+81 3 5734 2148'
_publ_section_title
;
 Synthesis and Structure of a Novel Ruthenium Hydrido Bis(dihydrogen)
 Complex with 1,4,7-Trimethyl-1,4,7-triazacyclononane Ligand: A Useful
 Precursor for Synthesis of Heterometallic Complexes
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              337
_journal_paper_doi               10.1021/om900692j
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C61 H73 B Ir N3 P Ru'
_chemical_formula_weight         1183.27
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.322(4)
_cell_angle_beta                 92.068(2)
_cell_angle_gamma                99.0750(10)
_cell_formula_units_Z            2
_cell_length_a                   14.1656(10)
_cell_length_b                   14.5411(8)
_cell_length_c                   15.0940(8)
_cell_measurement_temperature    243(2)
_cell_volume                     2780.0(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'SHELXS-97 (Sheldrick, 1990)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      243(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku Rotating Anode Ultrax18'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18579
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    2.731
_exptl_absorpt_correction_T_max  0.6111
_exptl_absorpt_correction_T_min  0.3421
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1202
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.131
_refine_diff_density_min         -2.066
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       0.0090(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         11767
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0882P)²+7.2222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                11056
_reflns_number_total             11767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900692j_si_002.cif
_cod_data_source_block           complex5BPh4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4063429
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.211171(12) 0.382760(13) 0.354274(12) 0.02529(9) Uani 1 1 d . . .
Ru1 Ru 0.29011(2) 0.34194(3) 0.18924(2) 0.02246(10) Uani 1 1 d . . .
P1 P 0.17722(9) 0.38174(9) 0.10443(9) 0.0261(2) Uani 1 1 d . . .
N1 N 0.3867(3) 0.3129(3) 0.2804(3) 0.0311(9) Uani 1 1 d . . .
N2 N 0.4268(3) 0.3972(3) 0.1460(3) 0.0304(8) Uani 1 1 d . . .
N3 N 0.3189(3) 0.1971(3) 0.0826(3) 0.0323(9) Uani 1 1 d . . .
C1 C 0.0623(4) 0.4206(4) 0.3848(4) 0.0336(10) Uani 1 1 d . . .
C2 C 0.1354(4) 0.4992(4) 0.4543(3) 0.0309(10) Uani 1 1 d . . .
C3 C 0.1862(4) 0.4544(4) 0.5066(4) 0.0347(11) Uani 1 1 d . . .
C4 C 0.1457(4) 0.3481(4) 0.4672(4) 0.0360(11) Uani 1 1 d . . .
C5 C 0.0708(4) 0.3264(4) 0.3900(4) 0.0355(11) Uani 1 1 d . . .
C6 C -0.0158(4) 0.4356(6) 0.3250(4) 0.0468(14) Uani 1 1 d . . .
H6A H -0.0229 0.3831 0.2584 0.070 Uiso 1 1 calc R . .
H6B H 0.0010 0.5029 0.3250 0.070 Uiso 1 1 calc R . .
H6C H -0.0759 0.4305 0.3530 0.070 Uiso 1 1 calc R . .
C7 C 0.1525(5) 0.6104(4) 0.4741(4) 0.0420(12) Uani 1 1 d . . .
H7A H 0.2199 0.6403 0.4966 0.063 Uiso 1 1 calc R . .
H7B H 0.1135 0.6460 0.5241 0.063 Uiso 1 1 calc R . .
H7C H 0.1352 0.6170 0.4145 0.063 Uiso 1 1 calc R . .
C8 C 0.2629(5) 0.5097(5) 0.5909(4) 0.0450(13) Uani 1 1 d . . .
H8A H 0.2915 0.5752 0.5916 0.067 Uiso 1 1 calc R . .
H8B H 0.3120 0.4685 0.5844 0.067 Uiso 1 1 calc R . .
H8C H 0.2350 0.5213 0.6515 0.067 Uiso 1 1 calc R . .
C9 C 0.1693(6) 0.2719(5) 0.5040(5) 0.0534(16) Uani 1 1 d . . .
H9A H 0.1496 0.2028 0.4527 0.080 Uiso 1 1 calc R . .
H9B H 0.1354 0.2782 0.5603 0.080 Uiso 1 1 calc R . .
H9C H 0.2380 0.2853 0.5226 0.080 Uiso 1 1 calc R . .
C10 C 0.0079(5) 0.2235(5) 0.3319(5) 0.0506(15) Uani 1 1 d . . .
H10A H 0.0474 0.1713 0.3094 0.076 Uiso 1 1 calc R . .
H10B H -0.0270 0.2246 0.2760 0.076 Uiso 1 1 calc R . .
H10C H -0.0375 0.2080 0.3727 0.076 Uiso 1 1 calc R . .
C11 C 0.3468(4) 0.3567(5) 0.3763(4) 0.0404(13) Uani 1 1 d . . .
H11A H 0.3889 0.4214 0.4203 0.049 Uiso 1 1 calc R . .
H11B H 0.3439 0.3087 0.4068 0.049 Uiso 1 1 calc R . .
C12 C 0.2325(5) 0.1209(4) 0.0255(4) 0.0423(13) Uani 1 1 d . . .
H12A H 0.1918 0.1048 0.0695 0.063 Uiso 1 1 calc R . .
H12B H 0.2517 0.0588 -0.0200 0.063 Uiso 1 1 calc R . .
H12C H 0.1973 0.1489 -0.0106 0.063 Uiso 1 1 calc R . .
C13 C 0.4323(5) 0.4854(5) 0.1205(6) 0.0493(15) Uani 1 1 d . . .
H13A H 0.3941 0.4640 0.0583 0.074 Uiso 1 1 calc R . .
H13B H 0.4987 0.5101 0.1155 0.074 Uiso 1 1 calc R . .
H13C H 0.4076 0.5400 0.1709 0.074 Uiso 1 1 calc R . .
C14 C 0.3700(5) 0.2000(5) 0.2434(5) 0.0487(15) Uani 1 1 d . . .
H14A H 0.3075 0.1757 0.2598 0.058 Uiso 1 1 calc R . .
H14B H 0.4198 0.1806 0.2754 0.058 Uiso 1 1 calc R . .
C15 C 0.3718(5) 0.1498(5) 0.1354(5) 0.0494(15) Uani 1 1 d . . .
H15A H 0.3429 0.0768 0.1110 0.059 Uiso 1 1 calc R . .
H15B H 0.4388 0.1546 0.1209 0.059 Uiso 1 1 calc R . .
C16 C 0.3797(6) 0.2207(5) 0.0143(5) 0.0549(17) Uani 1 1 d . . .
H16A H 0.4070 0.1604 -0.0243 0.066 Uiso 1 1 calc R . .
H16B H 0.3396 0.2349 -0.0311 0.066 Uiso 1 1 calc R . .
C17 C 0.4584(5) 0.3093(5) 0.0650(5) 0.0490(15) Uani 1 1 d . . .
H17A H 0.4850 0.3331 0.0174 0.059 Uiso 1 1 calc R . .
H17B H 0.5098 0.2874 0.0923 0.059 Uiso 1 1 calc R . .
C18 C 0.4941(4) 0.4330(6) 0.2366(5) 0.0484(15) Uani 1 1 d . . .
H18A H 0.5601 0.4468 0.2213 0.058 Uiso 1 1 calc R . .
H18B H 0.4803 0.4978 0.2848 0.058 Uiso 1 1 calc R . .
C19 C 0.4881(4) 0.3582(6) 0.2805(5) 0.0510(15) Uani 1 1 d . . .
H19A H 0.5223 0.3033 0.2435 0.061 Uiso 1 1 calc R . .
H19B H 0.5194 0.3929 0.3479 0.061 Uiso 1 1 calc R . .
C20 C 0.0610(4) 0.2911(4) 0.0556(4) 0.0353(11) Uani 1 1 d . . .
C21 C 0.0013(4) 0.2891(6) -0.0207(5) 0.0516(16) Uani 1 1 d . . .
H21 H 0.0173 0.3386 -0.0454 0.062 Uiso 1 1 calc R . .
C22 C -0.0822(5) 0.2141(7) -0.0611(6) 0.063(2) Uani 1 1 d . . .
H22 H -0.1217 0.2131 -0.1130 0.075 Uiso 1 1 calc R . .
C23 C -0.1069(5) 0.1418(6) -0.0250(5) 0.0585(19) Uani 1 1 d . . .
H23 H -0.1617 0.0897 -0.0538 0.070 Uiso 1 1 calc R . .
C24 C -0.0510(5) 0.1462(6) 0.0531(5) 0.0535(16) Uani 1 1 d . . .
H24 H -0.0699 0.0992 0.0801 0.064 Uiso 1 1 calc R . .
C25 C 0.0328(4) 0.2189(4) 0.0930(4) 0.0397(12) Uani 1 1 d . . .
H25 H 0.0711 0.2196 0.1456 0.048 Uiso 1 1 calc R . .
C26 C 0.2047(4) 0.3979(4) -0.0090(4) 0.0324(10) Uani 1 1 d . . .
C27 C 0.2063(4) 0.3109(5) -0.0967(4) 0.0391(12) Uani 1 1 d . . .
H27 H 0.1920 0.2451 -0.0977 0.047 Uiso 1 1 calc R . .
C28 C 0.2282(5) 0.3204(6) -0.1805(4) 0.0460(14) Uani 1 1 d . . .
H28 H 0.2268 0.2610 -0.2386 0.055 Uiso 1 1 calc R . .
C29 C 0.2520(5) 0.4151(6) -0.1808(5) 0.0560(17) Uani 1 1 d . . .
H29 H 0.2684 0.4206 -0.2384 0.067 Uiso 1 1 calc R . .
C30 C 0.2519(6) 0.5032(6) -0.0960(5) 0.0576(18) Uani 1 1 d . . .
H30 H 0.2679 0.5684 -0.0962 0.069 Uiso 1 1 calc R . .
C31 C 0.2278(5) 0.4945(5) -0.0101(5) 0.0452(13) Uani 1 1 d . . .
H31 H 0.2272 0.5540 0.0471 0.054 Uiso 1 1 calc R . .
C32 C 0.1409(4) 0.5073(4) 0.1720(4) 0.0358(11) Uani 1 1 d . . .
C33 C 0.0486(5) 0.5246(6) 0.1579(5) 0.0467(14) Uani 1 1 d . . .
H33 H 0.0005 0.4698 0.1158 0.056 Uiso 1 1 calc R . .
C34 C 0.0271(6) 0.6212(7) 0.2050(6) 0.0605(19) Uani 1 1 d . . .
H34 H -0.0363 0.6307 0.1973 0.073 Uiso 1 1 calc R . .
C35 C 0.0960(8) 0.7025(7) 0.2620(6) 0.080(3) Uani 1 1 d . . .
H35 H 0.0811 0.7686 0.2903 0.096 Uiso 1 1 calc R . .
C36 C 0.1905(6) 0.6886(5) 0.2794(5) 0.0568(18) Uani 1 1 d . . .
H36 H 0.2384 0.7444 0.3203 0.068 Uiso 1 1 calc R . .
C37 C 0.2103(5) 0.5901(4) 0.2342(4) 0.0393(12) Uani 1 1 d . . .
H37 H 0.2723 0.5793 0.2461 0.047 Uiso 1 1 calc R . .
C38 C 0.6604(4) 0.1120(4) 0.2216(3) 0.0287(9) Uani 1 1 d . . .
C39 C 0.6053(4) 0.0735(4) 0.1300(4) 0.0319(10) Uani 1 1 d . . .
H39 H 0.5569 0.0149 0.1122 0.038 Uiso 1 1 calc R . .
C40 C 0.6190(4) 0.1180(4) 0.0647(4) 0.0351(11) Uani 1 1 d . . .
H40 H 0.5807 0.0888 0.0040 0.042 Uiso 1 1 calc R . .
C41 C 0.6884(4) 0.2049(5) 0.0882(4) 0.0403(12) Uani 1 1 d . . .
H41 H 0.6972 0.2360 0.0447 0.048 Uiso 1 1 calc R . .
C42 C 0.7449(4) 0.2454(5) 0.1775(5) 0.0447(13) Uani 1 1 d . . .
H42 H 0.7927 0.3045 0.1949 0.054 Uiso 1 1 calc R . .
C43 C 0.7311(4) 0.1991(4) 0.2412(4) 0.0375(11) Uani 1 1 d . . .
H43 H 0.7713 0.2275 0.3006 0.045 Uiso 1 1 calc R . .
C44 C 0.5709(4) -0.0481(4) 0.2548(4) 0.0318(10) Uani 1 1 d . . .
C45 C 0.5951(4) -0.1440(4) 0.2374(4) 0.0357(11) Uani 1 1 d . . .
H45 H 0.6591 -0.1463 0.2540 0.043 Uiso 1 1 calc R . .
C46 C 0.5284(5) -0.2349(4) 0.1968(4) 0.0442(13) Uani 1 1 d . . .
H46 H 0.5481 -0.2972 0.1858 0.053 Uiso 1 1 calc R . .
C47 C 0.4344(5) -0.2355(5) 0.1725(5) 0.0479(15) Uani 1 1 d . . .
H47 H 0.3896 -0.2977 0.1445 0.057 Uiso 1 1 calc R . .
C48 C 0.4055(4) -0.1426(5) 0.1897(5) 0.0449(13) Uani 1 1 d . . .
H48 H 0.3410 -0.1412 0.1743 0.054 Uiso 1 1 calc R . .
C49 C 0.4736(4) -0.0528(4) 0.2298(4) 0.0396(12) Uani 1 1 d . . .
H49 H 0.4532 0.0092 0.2411 0.048 Uiso 1 1 calc R . .
C50 C 0.7545(4) 0.0449(4) 0.3301(4) 0.0349(11) Uani 1 1 d . . .
C51 C 0.7984(5) 0.0786(6) 0.4258(5) 0.0524(16) Uani 1 1 d . . .
H51 H 0.7675 0.1180 0.4787 0.063 Uiso 1 1 calc R . .
C52 C 0.8865(6) 0.0553(8) 0.4445(7) 0.075(2) Uani 1 1 d . . .
H52 H 0.9129 0.0782 0.5097 0.090 Uiso 1 1 calc R . .
C53 C 0.9351(6) 0.0005(7) 0.3713(8) 0.070(2) Uani 1 1 d . . .
H53 H 0.9946 -0.0146 0.3850 0.084 Uiso 1 1 calc R . .
C54 C 0.8954(5) -0.0326(5) 0.2761(7) 0.0609(19) Uani 1 1 d . . .
H54 H 0.9275 -0.0711 0.2240 0.073 Uiso 1 1 calc R . .
C55 C 0.8085(5) -0.0092(5) 0.2576(5) 0.0479(14) Uani 1 1 d . . .
H55 H 0.7840 -0.0312 0.1919 0.057 Uiso 1 1 calc R . .
C56 C 0.6054(4) 0.1383(4) 0.3990(4) 0.0303(10) Uani 1 1 d . . .
C57 C 0.5780(5) 0.1037(5) 0.4708(4) 0.0432(13) Uani 1 1 d . . .
H57 H 0.5812 0.0357 0.4592 0.052 Uiso 1 1 calc R . .
C58 C 0.5464(5) 0.1657(5) 0.5578(4) 0.0513(16) Uani 1 1 d . . .
H58 H 0.5319 0.1404 0.6048 0.062 Uiso 1 1 calc R . .
C59 C 0.5364(5) 0.2646(5) 0.5752(5) 0.0502(15) Uani 1 1 d . . .
H59 H 0.5137 0.3066 0.6332 0.060 Uiso 1 1 calc R . .
C60 C 0.5606(5) 0.3006(5) 0.5058(5) 0.0496(15) Uani 1 1 d . . .
H60 H 0.5540 0.3676 0.5164 0.060 Uiso 1 1 calc R . .
C61 C 0.5944(4) 0.2384(4) 0.4203(4) 0.0367(11) Uani 1 1 d . . .
H61 H 0.6106 0.2652 0.3746 0.044 Uiso 1 1 calc R . .
B1 B 0.6477(4) 0.0622(4) 0.3012(4) 0.0297(11) Uani 1 1 d . . .
H1 H 0.287(7) 0.468(8) 0.298(8) 0.09(3) 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ir Ir -1.4442 7.9887 '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
C11 Ir1 C3 97.6(2) . . ?
C11 Ir1 C4 99.0(2) . . ?
C3 Ir1 C4 38.2(2) . . ?
C11 Ir1 C5 131.8(2) . . ?
C3 Ir1 C5 64.1(2) . . ?
C4 Ir1 C5 38.6(2) . . ?
C11 Ir1 C2 129.1(2) . . ?
C3 Ir1 C2 38.60(19) . . ?
C4 Ir1 C2 63.7(2) . . ?
C5 Ir1 C2 62.9(2) . . ?
C11 Ir1 C1 160.2(2) . . ?
C3 Ir1 C1 63.29(19) . . ?
C4 Ir1 C1 63.1(2) . . ?
C5 Ir1 C1 37.1(2) . . ?
C2 Ir1 C1 37.05(18) . . ?
C11 Ir1 Ru1 72.41(15) . . ?
C3 Ir1 Ru1 161.92(15) . . ?
C4 Ir1 Ru1 155.95(15) . . ?
C5 Ir1 Ru1 133.81(14) . . ?
C2 Ir1 Ru1 139.06(13) . . ?
C1 Ir1 Ru1 127.37(13) . . ?
N1 Ru1 N3 81.39(17) . . ?
N1 Ru1 N2 80.92(16) . . ?
N3 Ru1 N2 80.06(16) . . ?
N1 Ru1 P1 173.98(12) . . ?
N3 Ru1 P1 103.68(12) . . ?
N2 Ru1 P1 103.00(12) . . ?
N1 Ru1 Ir1 74.71(11) . . ?
N3 Ru1 Ir1 129.69(12) . . ?
N2 Ru1 Ir1 136.37(12) . . ?
P1 Ru1 Ir1 99.40(3) . . ?
C20 P1 C32 103.3(3) . . ?
C20 P1 C26 98.3(2) . . ?
C32 P1 C26 97.8(2) . . ?
C20 P1 Ru1 117.97(18) . . ?
C32 P1 Ru1 115.52(18) . . ?
C26 P1 Ru1 120.49(17) . . ?
C14 N1 C19 112.7(5) . . ?
C14 N1 C11 109.0(5) . . ?
C19 N1 C11 115.2(5) . . ?
C14 N1 Ru1 105.1(3) . . ?
C19 N1 Ru1 112.5(4) . . ?
C11 N1 Ru1 101.4(3) . . ?
C13 N2 C18 106.3(5) . . ?
C13 N2 C17 109.9(5) . . ?
C18 N2 C17 109.7(5) . . ?
C13 N2 Ru1 118.1(3) . . ?
C18 N2 Ru1 102.5(3) . . ?
C17 N2 Ru1 109.9(3) . . ?
C12 N3 C16 108.6(5) . . ?
C12 N3 C15 107.6(5) . . ?
C16 N3 C15 110.1(5) . . ?
C12 N3 Ru1 114.9(3) . . ?
C16 N3 Ru1 107.2(4) . . ?
C15 N3 Ru1 108.5(3) . . ?
C2 C1 C5 107.4(5) . . ?
C2 C1 C6 126.5(5) . . ?
C5 C1 C6 125.8(5) . . ?
C2 C1 Ir1 68.9(3) . . ?
C5 C1 Ir1 68.5(3) . . ?
C6 C1 Ir1 132.7(4) . . ?
C1 C2 C3 108.6(5) . . ?
C1 C2 C7 125.7(5) . . ?
C3 C2 C7 125.6(5) . . ?
C1 C2 Ir1 74.1(3) . . ?
C3 C2 Ir1 69.1(3) . . ?
C7 C2 Ir1 125.6(4) . . ?
C4 C3 C2 107.5(5) . . ?
C4 C3 C8 125.4(5) . . ?
C2 C3 C8 127.0(5) . . ?
C4 C3 Ir1 70.9(3) . . ?
C2 C3 Ir1 72.3(3) . . ?
C8 C3 Ir1 125.2(4) . . ?
C3 C4 C5 108.0(5) . . ?
C3 C4 C9 126.7(5) . . ?
C5 C4 C9 125.0(6) . . ?
C3 C4 Ir1 70.9(3) . . ?
C5 C4 Ir1 71.9(3) . . ?
C9 C4 Ir1 126.8(4) . . ?
C1 C5 C4 108.4(5) . . ?
C1 C5 C10 126.5(5) . . ?
C4 C5 C10 125.0(5) . . ?
C1 C5 Ir1 74.4(3) . . ?
C4 C5 Ir1 69.4(3) . . ?
C10 C5 Ir1 125.9(4) . . ?
N1 C11 Ir1 109.5(3) . . ?
N1 C14 C15 111.3(5) . . ?
C14 C15 N3 112.9(5) . . ?
C17 C16 N3 112.6(5) . . ?
C16 C17 N2 113.0(5) . . ?
C19 C18 N2 113.5(5) . . ?
N1 C19 C18 111.3(5) . . ?
C21 C20 C25 118.0(5) . . ?
C21 C20 P1 122.2(4) . . ?
C25 C20 P1 119.7(4) . . ?
C20 C21 C22 120.6(6) . . ?
C23 C22 C21 120.2(6) . . ?
C24 C23 C22 119.5(6) . . ?
C23 C24 C25 121.0(6) . . ?
C24 C25 C20 120.5(6) . . ?
C31 C26 C27 117.6(5) . . ?
C31 C26 P1 122.4(4) . . ?
C27 C26 P1 119.9(4) . . ?
C28 C27 C26 121.3(6) . . ?
C29 C28 C27 120.8(6) . . ?
C28 C29 C30 120.1(6) . . ?
C29 C30 C31 119.7(6) . . ?
C26 C31 C30 120.5(6) . . ?
C37 C32 C33 118.1(5) . . ?
C37 C32 P1 118.6(4) . . ?
C33 C32 P1 123.0(5) . . ?
C34 C33 C32 120.8(7) . . ?
C35 C34 C33 120.8(7) . . ?
C34 C35 C36 120.4(6) . . ?
C37 C36 C35 118.1(8) . . ?
C32 C37 C36 121.7(6) . . ?
C43 C38 C39 114.2(5) . . ?
C43 C38 B1 120.6(4) . . ?
C39 C38 B1 125.2(4) . . ?
C40 C39 C38 123.2(5) . . ?
C41 C40 C39 120.4(5) . . ?
C40 C41 C42 118.5(5) . . ?
C43 C42 C41 120.2(5) . . ?
C42 C43 C38 123.4(5) . . ?
C49 C44 C45 114.3(5) . . ?
C49 C44 B1 121.2(4) . . ?
C45 C44 B1 124.5(5) . . ?
C46 C45 C44 122.5(5) . . ?
C47 C46 C45 120.9(6) . . ?
C46 C47 C48 119.3(5) . . ?
C49 C48 C47 118.7(6) . . ?
C48 C49 C44 124.2(5) . . ?
C55 C50 C51 114.1(6) . . ?
C55 C50 B1 120.7(5) . . ?
C51 C50 B1 125.2(5) . . ?
C52 C51 C50 121.7(7) . . ?
C53 C52 C51 121.8(7) . . ?
C52 C53 C54 118.4(7) . . ?
C55 C54 C53 119.9(7) . . ?
C54 C55 C50 124.1(7) . . ?
C61 C56 C57 114.6(5) . . ?
C61 C56 B1 125.6(5) . . ?
C57 C56 B1 119.8(5) . . ?
C58 C57 C56 123.0(6) . . ?
C59 C58 C57 120.0(6) . . ?
C60 C59 C58 118.7(5) . . ?
C59 C60 C61 120.4(5) . . ?
C60 C61 C56 123.2(5) . . ?
C56 B1 C38 111.1(4) . . ?
C56 B1 C50 110.5(4) . . ?
C38 B1 C50 107.1(4) . . ?
C56 B1 C44 106.8(4) . . ?
C38 B1 C44 111.1(4) . . ?
C50 B1 C44 110.3(4) . . ?
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
Ir1 C11 2.058(5) . ?
Ir1 C3 2.167(5) . ?
Ir1 C4 2.168(5) . ?
Ir1 C5 2.201(5) . ?
Ir1 C2 2.210(5) . ?
Ir1 C1 2.278(5) . ?
Ir1 Ru1 2.6459(4) . ?
Ru1 N1 2.114(4) . ?
Ru1 N3 2.172(4) . ?
Ru1 N2 2.203(4) . ?
Ru1 P1 2.2990(12) . ?
P1 C20 1.849(5) . ?
P1 C32 1.854(5) . ?
P1 C26 1.868(5) . ?
N1 C14 1.475(7) . ?
N1 C19 1.482(7) . ?
N1 C11 1.494(7) . ?
N2 C13 1.475(7) . ?
N2 C18 1.488(7) . ?
N2 C17 1.504(7) . ?
N3 C12 1.475(7) . ?
N3 C16 1.480(7) . ?
N3 C15 1.496(7) . ?
C1 C2 1.427(7) . ?
C1 C5 1.427(8) . ?
C1 C6 1.500(8) . ?
C2 C3 1.447(7) . ?
C2 C7 1.495(7) . ?
C3 C4 1.418(8) . ?
C3 C8 1.493(7) . ?
C4 C5 1.445(8) . ?
C4 C9 1.503(8) . ?
C5 C10 1.498(8) . ?
C14 C15 1.490(9) . ?
C16 C17 1.470(10) . ?
C18 C19 1.483(9) . ?
C20 C21 1.392(8) . ?
C20 C25 1.397(8) . ?
C21 C22 1.398(9) . ?
C22 C23 1.377(11) . ?
C23 C24 1.369(10) . ?
C24 C25 1.385(8) . ?
C26 C31 1.398(8) . ?
C26 C27 1.408(8) . ?
C27 C28 1.369(8) . ?
C28 C29 1.367(10) . ?
C29 C30 1.389(11) . ?
C30 C31 1.402(8) . ?
C32 C37 1.388(8) . ?
C32 C33 1.395(8) . ?
C33 C34 1.378(10) . ?
C34 C35 1.352(14) . ?
C35 C36 1.416(13) . ?
C36 C37 1.390(8) . ?
C38 C43 1.401(7) . ?
C38 C39 1.407(7) . ?
C38 B1 1.641(8) . ?
C39 C40 1.388(8) . ?
C40 C41 1.379(8) . ?
C41 C42 1.387(8) . ?
C42 C43 1.386(8) . ?
C44 C49 1.400(8) . ?
C44 C45 1.409(7) . ?
C44 B1 1.648(7) . ?
C45 C46 1.383(8) . ?
C46 C47 1.367(10) . ?
C47 C48 1.397(9) . ?
C48 C49 1.383(8) . ?
C50 C55 1.394(8) . ?
C50 C51 1.404(8) . ?
C50 B1 1.644(7) . ?
C51 C52 1.393(10) . ?
C52 C53 1.354(14) . ?
C53 C54 1.378(13) . ?
C54 C55 1.376(9) . ?
C56 C61 1.391(7) . ?
C56 C57 1.414(7) . ?
C56 B1 1.640(7) . ?
C57 C58 1.389(8) . ?
C58 C59 1.384(9) . ?
C59 C60 1.382(9) . ?
C60 C61 1.391(8) . ?
