#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:49:25 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179079 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/41/4304157.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_4304157
loop_
_publ_author_name
'Mai Kotera'
'Yusuke Sekioka'
'Takayoshi Suzuki'
_publ_section_title
;
Structural Versatility of 5-Methyltetrazolato Complexes of
(η5-Pentamethylcyclopentadienyl)iridium(III) Incorporating
2,2'-Bipyridine, N,N-Dimethyldithiocarbamate, or 2-Pyridinethiolate Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3498
_journal_page_last               3508
_journal_paper_doi               10.1021/ic701631k
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C42 H49 Ir2 N8 3+, 3(F6, P, 1-), 2(H2 O)'
_chemical_formula_sum            'C42 H53 F18 Ir2 N8 O2 P3'
_chemical_formula_weight         1521.23
_chemical_name_systematic
; 
{[μ-5-Methyltetrazolato-\kN¹:\kN³]}bis[(η⁵-pentamethylcyclopentadienyl) 
(2,2'-bipyridine)iridium(III)] Tris(hexafluorophosphate) Dihydrate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.086(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9780(10)
_cell_length_b                   21.3291(14)
_cell_length_c                   20.4997(14)
_cell_measurement_reflns_used    32872
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.0
_cell_volume                     5362.6(7)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'CrystalStructure 3.8'
_computing_molecular_graphics    'ORTEP-3 for win'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53658
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    5.154
_exptl_absorpt_correction_T_max  0.6267
_exptl_absorpt_correction_T_min  0.3710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2952
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.417
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment
;
constr except for those of the hydrated water molecules 
which were not included
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     688
_refine_ls_number_reflns         12281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0390P)²+17.0182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0833
_reflns_number_gt                11177
_reflns_number_total             12281
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic701631k-file003_2.cif
_cod_data_source_block           complex2
_cod_original_cell_volume        5362.6(6)
_cod_database_code               4304157
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Ir1 Ir 0.215366(13) 0.135609(7) 0.173418(8) 0.02523(5) Uani 1 1 d . . .
Ir2 Ir 0.386494(13) 0.324078(7) 0.020560(8) 0.02497(5) Uani 1 1 d . . .
P1 P 0.36949(10) 0.11206(6) 0.50622(6) 0.0338(2) Uani 1 1 d . . .
P2 P 0.33457(10) 0.38807(6) 0.36519(6) 0.0341(3) Uani 1 1 d . . .
P3 P 0.74215(12) -0.00035(8) 0.20740(8) 0.0486(3) Uani 1 1 d . . .
F1 F 0.4222(3) 0.15019(19) 0.4590(2) 0.0699(11) Uani 1 1 d . . .
F2 F 0.4558(4) 0.14057(19) 0.57239(19) 0.0792(13) Uani 1 1 d . . .
F3 F 0.2884(4) 0.16844(19) 0.5016(3) 0.0849(13) Uani 1 1 d . . .
F4 F 0.4479(3) 0.05490(16) 0.5089(2) 0.0610(9) Uani 1 1 d . . .
F5 F 0.2844(3) 0.08259(18) 0.43859(18) 0.0659(10) Uani 1 1 d . . .
F6 F 0.3161(3) 0.0724(2) 0.5519(2) 0.0714(11) Uani 1 1 d . . .
F7 F 0.2085(2) 0.37788(17) 0.32470(17) 0.0524(8) Uani 1 1 d . . .
F8 F 0.3264(3) 0.45575(19) 0.3336(3) 0.0913(16) Uani 1 1 d . . .
F9 F 0.3634(3) 0.3589(2) 0.30277(19) 0.0816(14) Uani 1 1 d . . .
F10 F 0.3049(3) 0.4152(2) 0.4286(2) 0.0825(13) Uani 1 1 d . . .
F11 F 0.3409(3) 0.31998(16) 0.3976(2) 0.0713(11) Uani 1 1 d . . .
F12 F 0.4609(2) 0.39779(15) 0.40693(17) 0.0523(8) Uani 1 1 d . . .
F13 F 0.7746(5) 0.0422(3) 0.1545(3) 0.1062(17) Uani 1 1 d . . .
F14 F 0.6573(4) 0.0516(2) 0.2123(3) 0.0892(14) Uani 1 1 d . . .
F15 F 0.6500(3) -0.03274(19) 0.14527(19) 0.0686(10) Uani 1 1 d . . .
F16 F 0.8348(4) 0.0287(3) 0.2715(2) 0.108(2) Uani 1 1 d . . .
F17 F 0.8270(3) -0.0497(2) 0.2006(3) 0.1004(17) Uani 1 1 d . . .
F18 F 0.7066(4) -0.0417(3) 0.2590(2) 0.0972(16) Uani 1 1 d . . .
O1 O 0.3362(3) 0.2464(2) 0.6567(2) 0.0537(11) Uani 1 1 d . . .
O2 O 0.8578(4) 0.19854(18) 0.28904(17) 0.0546(11) Uani 1 1 d . . .
N1 N 0.3368(3) 0.19205(17) 0.15557(18) 0.0310(8) Uani 1 1 d . . .
N2 N 0.3035(3) 0.22716(17) 0.09796(19) 0.0323(8) Uani 1 1 d . . .
N3 N 0.3905(3) 0.25629(16) 0.09512(18) 0.0276(7) Uani 1 1 d . . .
N4 N 0.4786(3) 0.2418(2) 0.1488(2) 0.0408(9) Uani 1 1 d . . .
N31 N 0.3364(3) 0.07533(18) 0.23373(18) 0.0313(8) Uani 1 1 d . . .
N40 N 0.2523(3) 0.07974(16) 0.10001(17) 0.0277(7) Uani 1 1 d . . .
N41 N 0.4744(3) 0.25936(17) -0.0172(2) 0.0314(8) Uani 1 1 d . . .
N50 N 0.2646(3) 0.26812(17) -0.04624(18) 0.0313(8) Uani 1 1 d . . .
C41 C 0.5825(4) 0.2583(2) 0.0003(3) 0.0419(11) Uani 1 1 d . . .
H41 H 0.6237 0.2887 0.0320 0.050 Uiso 1 1 calc R . .
C42 C 0.6376(5) 0.2146(3) -0.0260(4) 0.0564(15) Uani 1 1 d . . .
H42 H 0.7149 0.2152 -0.0127 0.068 Uiso 1 1 calc R . .
C43 C 0.5786(6) 0.1708(3) -0.0712(4) 0.0655(19) Uani 1 1 d . . .
H43 H 0.6141 0.1409 -0.0909 0.079 Uiso 1 1 calc R . .
C44 C 0.4671(6) 0.1705(3) -0.0881(4) 0.0574(16) Uani 1 1 d . . .
H44 H 0.4254 0.1390 -0.1180 0.069 Uiso 1 1 calc R . .
C5 C 0.4424(4) 0.2012(2) 0.1863(2) 0.0343(10) Uani 1 1 d . . .
C6 C 0.5205(5) 0.1740(3) 0.2503(3) 0.0618(17) Uani 1 1 d . . .
H6A H 0.4888 0.1758 0.2876 0.093 Uiso 1 1 calc R . .
H6B H 0.5886 0.1980 0.2636 0.093 Uiso 1 1 calc R . .
H6C H 0.5355 0.1302 0.2419 0.093 Uiso 1 1 calc R . .
C47 C 0.2230(5) 0.1824(3) -0.1249(3) 0.0489(14) Uani 1 1 d . . .
H47 H 0.2474 0.1504 -0.1486 0.059 Uiso 1 1 calc R . .
C48 C 0.1152(5) 0.1901(3) -0.1360(3) 0.0554(16) Uani 1 1 d . . .
H48 H 0.0634 0.1635 -0.1673 0.067 Uiso 1 1 calc R . .
C49 C 0.0810(5) 0.2371(3) -0.1014(3) 0.0514(14) Uani 1 1 d . . .
H49 H 0.0057 0.2427 -0.1079 0.062 Uiso 1 1 calc R . .
C50 C 0.1587(4) 0.2761(3) -0.0569(3) 0.0408(11) Uani 1 1 d . . .
H50 H 0.1356 0.3091 -0.0337 0.049 Uiso 1 1 calc R . .
C11 C 0.0423(4) 0.1172(2) 0.1448(2) 0.0301(9) Uani 1 1 d . . .
C12 C 0.0902(4) 0.1140(2) 0.2183(2) 0.0321(9) Uani 1 1 d . . .
C13 C 0.1364(4) 0.1753(2) 0.2424(2) 0.0339(10) Uani 1 1 d . . .
C14 C 0.1157(4) 0.2150(2) 0.1834(2) 0.0330(9) Uani 1 1 d . . .
C15 C 0.0588(4) 0.1795(2) 0.1229(2) 0.0304(9) Uani 1 1 d . . .
C16 C -0.0189(4) 0.0660(2) 0.0982(3) 0.0409(11) Uani 1 1 d . . .
H16A H 0.0044 0.0253 0.1203 0.061 Uiso 1 1 calc R . .
H16B H -0.0038 0.0677 0.0545 0.061 Uiso 1 1 calc R . .
H16C H -0.0972 0.0714 0.0894 0.061 Uiso 1 1 calc R . .
C17 C 0.0874(4) 0.0591(2) 0.2631(3) 0.0402(11) Uani 1 1 d . . .
H17A H 0.0207 0.0608 0.2756 0.060 Uiso 1 1 calc R . .
H17B H 0.1511 0.0605 0.3050 0.060 Uiso 1 1 calc R . .
H17C H 0.0884 0.0202 0.2379 0.060 Uiso 1 1 calc R . .
C18 C 0.1830(5) 0.1967(3) 0.3161(2) 0.0479(13) Uani 1 1 d . . .
H18A H 0.2451 0.2246 0.3209 0.072 Uiso 1 1 calc R . .
H18B H 0.2073 0.1603 0.3463 0.072 Uiso 1 1 calc R . .
H18C H 0.1269 0.2194 0.3291 0.072 Uiso 1 1 calc R . .
C19 C 0.1471(5) 0.2820(2) 0.1843(3) 0.0465(13) Uani 1 1 d . . .
H19A H 0.0916 0.3081 0.1938 0.070 Uiso 1 1 calc R . .
H19B H 0.1529 0.2934 0.1393 0.070 Uiso 1 1 calc R . .
H19C H 0.2176 0.2886 0.2203 0.070 Uiso 1 1 calc R . .
C20 C 0.0126(4) 0.2054(2) 0.0517(2) 0.0419(11) Uani 1 1 d . . .
H20A H -0.0562 0.2268 0.0468 0.063 Uiso 1 1 calc R . .
H20B H -0.0005 0.1711 0.0181 0.063 Uiso 1 1 calc R . .
H20C H 0.0644 0.2352 0.0432 0.063 Uiso 1 1 calc R . .
C21 C 0.4957(4) 0.4015(2) 0.0633(3) 0.0355(10) Uani 1 1 d . . .
C22 C 0.4458(4) 0.40994(19) -0.0104(3) 0.0344(10) Uani 1 1 d . . .
C23 C 0.3319(4) 0.4150(2) -0.0251(3) 0.0394(11) Uani 1 1 d . . .
C24 C 0.3087(4) 0.4092(2) 0.0388(3) 0.0397(11) Uani 1 1 d . . .
C25 C 0.4107(4) 0.4024(2) 0.0935(3) 0.0385(11) Uani 1 1 d . . .
C26 C 0.6142(5) 0.4002(3) 0.1027(3) 0.0572(15) Uani 1 1 d . . .
H26A H 0.6376 0.4417 0.1226 0.086 Uiso 1 1 calc R . .
H26B H 0.6549 0.3888 0.0717 0.086 Uiso 1 1 calc R . .
H26C H 0.6284 0.3691 0.1399 0.086 Uiso 1 1 calc R . .
C27 C 0.5070(5) 0.4158(3) -0.0612(3) 0.0494(13) Uani 1 1 d . . .
H27A H 0.4554 0.4145 -0.1083 0.074 Uiso 1 1 calc R . .
H27B H 0.5589 0.3811 -0.0544 0.074 Uiso 1 1 calc R . .
H27C H 0.5466 0.4558 -0.0537 0.074 Uiso 1 1 calc R . .
C28 C 0.2483(5) 0.4252(3) -0.0954(3) 0.0605(16) Uani 1 1 d . . .
H28A H 0.2306 0.4699 -0.1019 0.091 Uiso 1 1 calc R . .
H28B H 0.1822 0.4014 -0.0989 0.091 Uiso 1 1 calc R . .
H28C H 0.2780 0.4110 -0.1311 0.091 Uiso 1 1 calc R . .
C29 C 0.1984(5) 0.4178(3) 0.0471(4) 0.0590(16) Uani 1 1 d . . .
H29A H 0.1934 0.3915 0.0851 0.088 Uiso 1 1 calc R . .
H29B H 0.1414 0.4057 0.0043 0.088 Uiso 1 1 calc R . .
H29C H 0.1889 0.4619 0.0574 0.088 Uiso 1 1 calc R . .
C30 C 0.4258(6) 0.3971(3) 0.1684(3) 0.0603(16) Uani 1 1 d . . .
H30A H 0.4907 0.3719 0.1910 0.090 Uiso 1 1 calc R . .
H30B H 0.3616 0.3770 0.1744 0.090 Uiso 1 1 calc R . .
H30C H 0.4348 0.4391 0.1890 0.090 Uiso 1 1 calc R . .
C31 C 0.3673(4) 0.0725(3) 0.3033(2) 0.0377(10) Uani 1 1 d . . .
H31 H 0.3377 0.1017 0.3274 0.045 Uiso 1 1 calc R . .
C32 C 0.4415(4) 0.0278(3) 0.3405(3) 0.0468(13) Uani 1 1 d . . .
H32 H 0.4610 0.0258 0.3894 0.056 Uiso 1 1 calc R . .
C33 C 0.4859(4) -0.0130(3) 0.3059(3) 0.0471(13) Uani 1 1 d . . .
H33 H 0.5371 -0.0436 0.3305 0.057 Uiso 1 1 calc R . .
C34 C 0.4556(4) -0.0095(2) 0.2349(3) 0.0409(11) Uani 1 1 d . . .
H34 H 0.4862 -0.0375 0.2102 0.049 Uiso 1 1 calc R . .
C35 C 0.3806(3) 0.0349(2) 0.2002(2) 0.0299(9) Uani 1 1 d . . .
C36 C 0.3389(4) 0.0406(2) 0.1244(2) 0.0298(9) Uani 1 1 d . . .
C37 C 0.3813(4) 0.0090(2) 0.0803(3) 0.0412(11) Uani 1 1 d . . .
H37 H 0.4445 -0.0164 0.0981 0.049 Uiso 1 1 calc R . .
C38 C 0.3306(5) 0.0147(3) 0.0100(3) 0.0461(12) Uani 1 1 d . . .
H38 H 0.3583 -0.0071 -0.0212 0.055 Uiso 1 1 calc R . .
C39 C 0.2399(5) 0.0520(2) -0.0148(2) 0.0418(11) Uani 1 1 d . . .
H39 H 0.2027 0.0551 -0.0630 0.050 Uiso 1 1 calc R . .
C40 C 0.2038(4) 0.0848(2) 0.0315(2) 0.0352(10) Uani 1 1 d . . .
H40 H 0.1427 0.1119 0.0144 0.042 Uiso 1 1 calc R . .
C45 C 0.4158(4) 0.2156(2) -0.0619(2) 0.0367(10) Uani 1 1 d . . .
C46 C 0.2977(4) 0.2212(2) -0.0789(2) 0.0364(10) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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
N31 Ir1 N40 76.77(14) . . ?
N31 Ir1 N1 89.68(14) . . ?
N40 Ir1 N1 80.83(14) . . ?
N31 Ir1 C12 98.11(15) . . ?
N40 Ir1 C12 124.38(16) . . ?
N1 Ir1 C12 154.67(16) . . ?
N31 Ir1 C11 124.11(15) . . ?
N40 Ir1 C11 99.38(15) . . ?
N1 Ir1 C11 145.60(16) . . ?
C12 Ir1 C11 38.64(16) . . ?
N31 Ir1 C15 162.31(16) . . ?
N40 Ir1 C15 107.53(15) . . ?
N1 Ir1 C15 107.88(16) . . ?
C12 Ir1 C15 65.06(17) . . ?
C11 Ir1 C15 38.87(16) . . ?
N31 Ir1 C13 106.10(16) . . ?
N40 Ir1 C13 163.21(16) . . ?
N1 Ir1 C13 115.44(16) . . ?
C12 Ir1 C13 39.23(17) . . ?
C11 Ir1 C13 65.05(17) . . ?
C15 Ir1 C13 64.84(17) . . ?
N31 Ir1 C14 140.81(16) . . ?
N40 Ir1 C14 142.33(15) . . ?
N1 Ir1 C14 94.18(17) . . ?
C12 Ir1 C14 64.78(17) . . ?
C11 Ir1 C14 64.62(17) . . ?
C15 Ir1 C14 38.53(16) . . ?
C13 Ir1 C14 38.31(16) . . ?
N3 Ir2 N41 85.85(14) . . ?
N3 Ir2 N50 85.24(14) . . ?
N41 Ir2 N50 76.62(15) . . ?
N3 Ir2 C22 150.94(17) . . ?
N41 Ir2 C22 99.27(16) . . ?
N50 Ir2 C22 123.81(17) . . ?
N3 Ir2 C21 112.01(16) . . ?
N41 Ir2 C21 106.77(16) . . ?
N50 Ir2 C21 162.45(17) . . ?
C22 Ir2 C21 39.07(18) . . ?
N3 Ir2 C24 110.78(17) . . ?
N41 Ir2 C24 163.04(16) . . ?
N50 Ir2 C24 107.16(18) . . ?
C22 Ir2 C24 64.63(18) . . ?
C21 Ir2 C24 64.68(19) . . ?
N3 Ir2 C23 149.30(17) . . ?
N41 Ir2 C23 124.78(17) . . ?
N50 Ir2 C23 99.02(17) . . ?
C22 Ir2 C23 38.09(19) . . ?
C21 Ir2 C23 64.6(2) . . ?
C24 Ir2 C23 38.84(19) . . ?
N3 Ir2 C25 93.68(16) . . ?
N41 Ir2 C25 141.22(17) . . ?
N50 Ir2 C25 142.07(17) . . ?
C22 Ir2 C25 64.52(18) . . ?
C21 Ir2 C25 38.32(17) . . ?
C24 Ir2 C25 38.5(2) . . ?
C23 Ir2 C25 64.4(2) . . ?
F2 P1 F4 89.9(2) . . ?
F2 P1 F3 91.7(3) . . ?
F4 P1 F3 178.3(3) . . ?
F2 P1 F1 90.0(2) . . ?
F4 P1 F1 90.9(2) . . ?
F3 P1 F1 89.1(2) . . ?
F2 P1 F6 91.3(2) . . ?
F4 P1 F6 88.1(2) . . ?
F3 P1 F6 91.8(2) . . ?
F1 P1 F6 178.4(2) . . ?
F2 P1 F5 178.6(3) . . ?
F4 P1 F5 88.9(2) . . ?
F3 P1 F5 89.4(2) . . ?
F1 P1 F5 89.2(2) . . ?
F6 P1 F5 89.5(2) . . ?
F8 P2 F9 91.7(3) . . ?
F8 P2 F10 90.1(3) . . ?
F9 P2 F10 178.1(3) . . ?
F8 P2 F11 178.9(3) . . ?
F9 P2 F11 89.1(3) . . ?
F10 P2 F11 89.1(3) . . ?
F8 P2 F7 89.5(2) . . ?
F9 P2 F7 89.9(2) . . ?
F10 P2 F7 89.6(2) . . ?
F11 P2 F7 89.8(2) . . ?
F8 P2 F12 91.2(2) . . ?
F9 P2 F12 90.7(2) . . ?
F10 P2 F12 89.7(2) . . ?
F11 P2 F12 89.50(19) . . ?
F7 P2 F12 179.1(2) . . ?
F18 P3 F17 93.0(3) . . ?
F18 P3 F13 178.4(3) . . ?
F17 P3 F13 88.4(3) . . ?
F18 P3 F16 88.3(3) . . ?
F17 P3 F16 88.4(3) . . ?
F13 P3 F16 92.5(3) . . ?
F18 P3 F14 89.3(3) . . ?
F17 P3 F14 177.7(3) . . ?
F13 P3 F14 89.3(3) . . ?
F16 P3 F14 91.6(3) . . ?
F18 P3 F15 89.2(3) . . ?
F17 P3 F15 90.2(2) . . ?
F13 P3 F15 90.0(3) . . ?
F16 P3 F15 177.1(3) . . ?
F14 P3 F15 89.9(2) . . ?
C5 N1 N2 108.7(4) . . ?
C5 N1 Ir1 135.9(3) . . ?
N2 N1 Ir1 115.3(3) . . ?
N3 N2 N1 105.7(3) . . ?
N2 N3 N4 111.8(4) . . ?
N2 N3 Ir2 123.1(3) . . ?
N4 N3 Ir2 124.8(3) . . ?
N3 N4 C5 104.8(4) . . ?
C35 N31 C31 118.9(4) . . ?
C35 N31 Ir1 117.1(3) . . ?
C31 N31 Ir1 123.9(3) . . ?
C40 N40 C36 118.9(4) . . ?
C40 N40 Ir1 124.5(3) . . ?
C36 N40 Ir1 116.2(3) . . ?
C41 N41 C45 118.7(4) . . ?
C41 N41 Ir2 124.5(3) . . ?
C45 N41 Ir2 116.9(3) . . ?
C50 N50 C46 119.5(4) . . ?
C50 N50 Ir2 123.6(3) . . ?
C46 N50 Ir2 116.9(3) . . ?
N41 C41 C42 122.6(5) . . ?
N41 C41 H41 118.7 . . ?
C42 C41 H41 118.7 . . ?
C43 C42 C41 118.7(6) . . ?
C43 C42 H42 120.7 . . ?
C41 C42 H42 120.7 . . ?
C42 C43 C44 119.2(5) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
C43 C44 C45 120.2(5) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
N1 C5 N4 109.0(4) . . ?
N1 C5 C6 131.6(5) . . ?
N4 C5 C6 119.4(5) . . ?
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 . . ?
C48 C47 C46 119.9(6) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 C49 119.3(5) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C48 C49 C50 119.0(5) . . ?
C48 C49 H49 120.5 . . ?
C50 C49 H49 120.5 . . ?
N50 C50 C49 121.2(5) . . ?
N50 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C12 C11 C15 108.3(4) . . ?
C12 C11 C16 126.4(4) . . ?
C15 C11 C16 125.2(4) . . ?
C12 C11 Ir1 70.6(3) . . ?
C15 C11 Ir1 70.7(2) . . ?
C16 C11 Ir1 126.3(3) . . ?
C11 C12 C13 107.7(4) . . ?
C11 C12 C17 126.4(4) . . ?
C13 C12 C17 125.7(4) . . ?
C11 C12 Ir1 70.8(3) . . ?
C13 C12 Ir1 70.8(3) . . ?
C17 C12 Ir1 126.9(3) . . ?
C14 C13 C12 107.6(4) . . ?
C14 C13 C18 124.9(4) . . ?
C12 C13 C18 127.0(4) . . ?
C14 C13 Ir1 71.2(3) . . ?
C12 C13 Ir1 70.0(3) . . ?
C18 C13 Ir1 130.7(4) . . ?
C13 C14 C15 108.7(4) . . ?
C13 C14 C19 125.9(4) . . ?
C15 C14 C19 125.4(4) . . ?
C13 C14 Ir1 70.5(3) . . ?
C15 C14 Ir1 70.3(2) . . ?
C19 C14 Ir1 125.4(4) . . ?
C14 C15 C11 107.7(4) . . ?
C14 C15 C20 125.5(4) . . ?
C11 C15 C20 126.4(4) . . ?
C14 C15 Ir1 71.2(3) . . ?
C11 C15 Ir1 70.4(2) . . ?
C20 C15 Ir1 129.9(3) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C21 C22 107.8(4) . . ?
C25 C21 C26 124.8(5) . . ?
C22 C21 C26 127.0(5) . . ?
C25 C21 Ir2 72.0(3) . . ?
C22 C21 Ir2 70.3(2) . . ?
C26 C21 Ir2 129.0(4) . . ?
C23 C22 C21 108.2(4) . . ?
C23 C22 C27 126.7(5) . . ?
C21 C22 C27 125.0(5) . . ?
C23 C22 Ir2 71.3(2) . . ?
C21 C22 Ir2 70.6(2) . . ?
C27 C22 Ir2 126.3(3) . . ?
C22 C23 C24 108.3(5) . . ?
C22 C23 C28 126.2(5) . . ?
C24 C23 C28 125.6(5) . . ?
C22 C23 Ir2 70.6(2) . . ?
C24 C23 Ir2 70.5(3) . . ?
C28 C23 Ir2 125.0(4) . . ?
C25 C24 C23 107.8(4) . . ?
C25 C24 C29 126.2(5) . . ?
C23 C24 C29 125.5(5) . . ?
C25 C24 Ir2 71.8(3) . . ?
C23 C24 Ir2 70.6(3) . . ?
C29 C24 Ir2 129.5(4) . . ?
C21 C25 C24 107.8(4) . . ?
C21 C25 C30 126.0(5) . . ?
C24 C25 C30 126.2(5) . . ?
C21 C25 Ir2 69.7(3) . . ?
C24 C25 Ir2 69.8(3) . . ?
C30 C25 Ir2 126.0(4) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N31 C31 C32 121.5(5) . . ?
N31 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C33 C32 C31 119.1(5) . . ?
C33 C32 H32 120.4 . . ?
C31 C32 H32 120.4 . . ?
C32 C33 C34 119.4(5) . . ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 . . ?
C35 C34 C33 119.5(5) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
N31 C35 C34 121.6(4) . . ?
N31 C35 C36 114.6(4) . . ?
C34 C35 C36 123.7(4) . . ?
N40 C36 C37 121.3(4) . . ?
N40 C36 C35 114.4(4) . . ?
C37 C36 C35 124.3(4) . . ?
C36 C37 C38 119.0(5) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C39 C38 C37 119.7(5) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 118.9(5) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
N40 C40 C39 122.0(5) . . ?
N40 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
N41 C45 C44 120.7(5) . . ?
N41 C45 C46 114.7(4) . . ?
C44 C45 C46 124.6(5) . . ?
N50 C46 C47 121.0(5) . . ?
N50 C46 C45 114.9(4) . . ?
C47 C46 C45 124.1(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
Ir1 N31 2.093(4) . ?
Ir1 N40 2.094(4) . ?
Ir1 N1 2.108(4) . ?
Ir1 C12 2.161(5) . ?
Ir1 C11 2.164(4) . ?
Ir1 C15 2.169(4) . ?
Ir1 C13 2.171(5) . ?
Ir1 C14 2.181(4) . ?
Ir2 N3 2.092(3) . ?
Ir2 N41 2.093(4) . ?
Ir2 N50 2.094(4) . ?
Ir2 C22 2.161(4) . ?
Ir2 C21 2.165(4) . ?
Ir2 C24 2.168(4) . ?
Ir2 C23 2.169(4) . ?
Ir2 C25 2.195(5) . ?
P1 F2 1.572(4) . ?
P1 F4 1.577(3) . ?
P1 F3 1.580(4) . ?
P1 F1 1.581(4) . ?
P1 F6 1.581(4) . ?
P1 F5 1.592(3) . ?
P2 F8 1.572(4) . ?
P2 F9 1.574(4) . ?
P2 F10 1.580(4) . ?
P2 F11 1.588(3) . ?
P2 F7 1.589(3) . ?
P2 F12 1.596(3) . ?
P3 F18 1.559(5) . ?
P3 F17 1.562(4) . ?
P3 F13 1.573(5) . ?
P3 F16 1.588(4) . ?
P3 F14 1.589(4) . ?
P3 F15 1.592(4) . ?
N1 C5 1.323(6) . ?
N1 N2 1.345(5) . ?
N2 N3 1.307(5) . ?
N3 N4 1.338(5) . ?
N4 C5 1.342(6) . ?
N31 C35 1.343(6) . ?
N31 C31 1.351(6) . ?
N40 C40 1.342(5) . ?
N40 C36 1.358(6) . ?
N41 C41 1.331(6) . ?
N41 C45 1.354(6) . ?
N50 C50 1.331(6) . ?
N50 C46 1.350(6) . ?
C41 C42 1.385(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.362(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.373(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.376(7) . ?
C44 H44 0.9500 . ?
C5 C6 1.489(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C47 C48 1.352(9) . ?
C47 C46 1.384(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.382(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.393(7) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C11 C12 1.431(6) . ?
C11 C15 1.442(6) . ?
C11 C16 1.496(6) . ?
C12 C13 1.455(6) . ?
C12 C17 1.496(6) . ?
C13 C14 1.428(6) . ?
C13 C18 1.503(7) . ?
C14 C15 1.435(6) . ?
C14 C19 1.484(7) . ?
C15 C20 1.491(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C25 1.431(6) . ?
C21 C22 1.446(7) . ?
C21 C26 1.486(7) . ?
C22 C23 1.413(7) . ?
C22 C27 1.507(6) . ?
C23 C24 1.442(7) . ?
C23 C28 1.509(8) . ?
C24 C25 1.437(8) . ?
C24 C29 1.507(7) . ?
C25 C30 1.486(8) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.392(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.364(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.380(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.377(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.474(6) . ?
C36 C37 1.378(7) . ?
C37 C38 1.381(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.373(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.379(7) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C45 C46 1.461(7) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N31 Ir1 N1 C5 -21.4(5) . . . . ?
N40 Ir1 N1 C5 -98.0(5) . . . . ?
C12 Ir1 N1 C5 87.1(6) . . . . ?
C11 Ir1 N1 C5 168.7(4) . . . . ?
C15 Ir1 N1 C5 156.4(5) . . . . ?
C13 Ir1 N1 C5 86.3(5) . . . . ?
C14 Ir1 N1 C5 119.6(5) . . . . ?
N31 Ir1 N1 N2 156.1(3) . . . . ?
N40 Ir1 N1 N2 79.5(3) . . . . ?
C12 Ir1 N1 N2 -95.4(4) . . . . ?
C11 Ir1 N1 N2 -13.8(5) . . . . ?
C15 Ir1 N1 N2 -26.1(3) . . . . ?
C13 Ir1 N1 N2 -96.2(3) . . . . ?
C14 Ir1 N1 N2 -62.9(3) . . . . ?
C5 N1 N2 N3 0.5(5) . . . . ?
Ir1 N1 N2 N3 -177.6(3) . . . . ?
N1 N2 N3 N4 -0.4(5) . . . . ?
N1 N2 N3 Ir2 -174.5(3) . . . . ?
N41 Ir2 N3 N2 -112.9(3) . . . . ?
N50 Ir2 N3 N2 -36.0(3) . . . . ?
C22 Ir2 N3 N2 145.4(4) . . . . ?
C21 Ir2 N3 N2 140.7(3) . . . . ?
C24 Ir2 N3 N2 70.5(4) . . . . ?
C23 Ir2 N3 N2 63.6(5) . . . . ?
C25 Ir2 N3 N2 106.0(4) . . . . ?
N41 Ir2 N3 N4 73.8(4) . . . . ?
N50 Ir2 N3 N4 150.6(4) . . . . ?
C22 Ir2 N3 N4 -27.9(5) . . . . ?
C21 Ir2 N3 N4 -32.7(4) . . . . ?
C24 Ir2 N3 N4 -102.8(4) . . . . ?
C23 Ir2 N3 N4 -109.7(4) . . . . ?
C25 Ir2 N3 N4 -67.4(4) . . . . ?
N2 N3 N4 C5 0.2(5) . . . . ?
Ir2 N3 N4 C5 174.1(3) . . . . ?
N40 Ir1 N31 C35 2.9(3) . . . . ?
N1 Ir1 N31 C35 -77.8(3) . . . . ?
C12 Ir1 N31 C35 126.4(3) . . . . ?
C11 Ir1 N31 C35 95.3(3) . . . . ?
C15 Ir1 N31 C35 109.2(5) . . . . ?
C13 Ir1 N31 C35 165.8(3) . . . . ?
C14 Ir1 N31 C35 -174.0(3) . . . . ?
N40 Ir1 N31 C31 -173.2(4) . . . . ?
N1 Ir1 N31 C31 106.2(4) . . . . ?
C12 Ir1 N31 C31 -49.6(4) . . . . ?
C11 Ir1 N31 C31 -80.7(4) . . . . ?
C15 Ir1 N31 C31 -66.8(7) . . . . ?
C13 Ir1 N31 C31 -10.3(4) . . . . ?
C14 Ir1 N31 C31 10.0(5) . . . . ?
N31 Ir1 N40 C40 179.3(4) . . . . ?
N1 Ir1 N40 C40 -88.9(4) . . . . ?
C12 Ir1 N40 C40 88.4(4) . . . . ?
C11 Ir1 N40 C40 56.3(4) . . . . ?
C15 Ir1 N40 C40 17.1(4) . . . . ?
C13 Ir1 N40 C40 77.3(7) . . . . ?
C14 Ir1 N40 C40 -3.9(5) . . . . ?
N31 Ir1 N40 C36 -7.7(3) . . . . ?
N1 Ir1 N40 C36 84.1(3) . . . . ?
C12 Ir1 N40 C36 -98.5(3) . . . . ?
C11 Ir1 N40 C36 -130.7(3) . . . . ?
C15 Ir1 N40 C36 -169.9(3) . . . . ?
C13 Ir1 N40 C36 -109.7(6) . . . . ?
C14 Ir1 N40 C36 169.1(3) . . . . ?
N3 Ir2 N41 C41 -94.2(4) . . . . ?
N50 Ir2 N41 C41 179.7(4) . . . . ?
C22 Ir2 N41 C41 57.0(4) . . . . ?
C21 Ir2 N41 C41 17.5(4) . . . . ?
C24 Ir2 N41 C41 74.6(8) . . . . ?
C23 Ir2 N41 C41 87.9(4) . . . . ?
C25 Ir2 N41 C41 -3.5(5) . . . . ?
N3 Ir2 N41 C45 85.2(3) . . . . ?
N50 Ir2 N41 C45 -0.8(3) . . . . ?
C22 Ir2 N41 C45 -123.6(3) . . . . ?
C21 Ir2 N41 C45 -163.0(3) . . . . ?
C24 Ir2 N41 C45 -105.9(7) . . . . ?
C23 Ir2 N41 C45 -92.6(4) . . . . ?
C25 Ir2 N41 C45 175.9(3) . . . . ?
N3 Ir2 N50 C50 92.2(4) . . . . ?
N41 Ir2 N50 C50 179.1(4) . . . . ?
C22 Ir2 N50 C50 -88.6(4) . . . . ?
C21 Ir2 N50 C50 -77.6(7) . . . . ?
C24 Ir2 N50 C50 -18.1(4) . . . . ?
C23 Ir2 N50 C50 -57.1(4) . . . . ?
C25 Ir2 N50 C50 2.3(5) . . . . ?
N3 Ir2 N50 C46 -86.9(3) . . . . ?
N41 Ir2 N50 C46 0.0(3) . . . . ?
C22 Ir2 N50 C46 92.3(3) . . . . ?
C21 Ir2 N50 C46 103.3(6) . . . . ?
C24 Ir2 N50 C46 162.8(3) . . . . ?
C23 Ir2 N50 C46 123.7(3) . . . . ?
C25 Ir2 N50 C46 -176.8(3) . . . . ?
C45 N41 C41 C42 0.6(8) . . . . ?
Ir2 N41 C41 C42 -179.9(4) . . . . ?
N41 C41 C42 C43 -0.3(10) . . . . ?
C41 C42 C43 C44 -1.4(11) . . . . ?
C42 C43 C44 C45 2.9(11) . . . . ?
N2 N1 C5 N4 -0.5(5) . . . . ?
Ir1 N1 C5 N4 177.2(3) . . . . ?
N2 N1 C5 C6 -178.9(6) . . . . ?
Ir1 N1 C5 C6 -1.3(9) . . . . ?
N3 N4 C5 N1 0.2(5) . . . . ?
N3 N4 C5 C6 178.9(5) . . . . ?
C46 C47 C48 C49 0.3(9) . . . . ?
C47 C48 C49 C50 1.2(8) . . . . ?
C46 N50 C50 C49 -0.3(7) . . . . ?
Ir2 N50 C50 C49 -179.3(4) . . . . ?
C48 C49 C50 N50 -1.3(8) . . . . ?
N31 Ir1 C11 C12 54.9(3) . . . . ?
N40 Ir1 C11 C12 135.2(3) . . . . ?
N1 Ir1 C11 C12 -137.3(3) . . . . ?
C15 Ir1 C11 C12 -118.4(4) . . . . ?
C13 Ir1 C11 C12 -38.2(3) . . . . ?
C14 Ir1 C11 C12 -80.7(3) . . . . ?
N31 Ir1 C11 C15 173.3(2) . . . . ?
N40 Ir1 C11 C15 -106.4(3) . . . . ?
N1 Ir1 C11 C15 -18.9(4) . . . . ?
C12 Ir1 C11 C15 118.4(4) . . . . ?
C13 Ir1 C11 C15 80.2(3) . . . . ?
C14 Ir1 C11 C15 37.7(2) . . . . ?
N31 Ir1 C11 C16 -66.6(4) . . . . ?
N40 Ir1 C11 C16 13.7(4) . . . . ?
N1 Ir1 C11 C16 101.2(4) . . . . ?
C12 Ir1 C11 C16 -121.5(5) . . . . ?
C15 Ir1 C11 C16 120.1(5) . . . . ?
C13 Ir1 C11 C16 -159.7(5) . . . . ?
C14 Ir1 C11 C16 157.8(5) . . . . ?
C15 C11 C12 C13 0.4(5) . . . . ?
C16 C11 C12 C13 -177.2(4) . . . . ?
Ir1 C11 C12 C13 61.4(3) . . . . ?
C15 C11 C12 C17 176.8(4) . . . . ?
C16 C11 C12 C17 -0.8(8) . . . . ?
Ir1 C11 C12 C17 -122.2(5) . . . . ?
C15 C11 C12 Ir1 -61.0(3) . . . . ?
C16 C11 C12 Ir1 121.4(5) . . . . ?
N31 Ir1 C12 C11 -136.8(3) . . . . ?
N40 Ir1 C12 C11 -57.3(3) . . . . ?
N1 Ir1 C12 C11 116.5(4) . . . . ?
C15 Ir1 C12 C11 37.5(3) . . . . ?
C13 Ir1 C12 C11 117.6(4) . . . . ?
C14 Ir1 C12 C11 80.2(3) . . . . ?
N31 Ir1 C12 C13 105.6(3) . . . . ?
N40 Ir1 C12 C13 -174.9(2) . . . . ?
N1 Ir1 C12 C13 -1.1(5) . . . . ?
C11 Ir1 C12 C13 -117.6(4) . . . . ?
C15 Ir1 C12 C13 -80.1(3) . . . . ?
C14 Ir1 C12 C13 -37.4(3) . . . . ?
N31 Ir1 C12 C17 -15.1(4) . . . . ?
N40 Ir1 C12 C17 64.3(5) . . . . ?
N1 Ir1 C12 C17 -121.9(4) . . . . ?
C11 Ir1 C12 C17 121.7(5) . . . . ?
C15 Ir1 C12 C17 159.2(5) . . . . ?
C13 Ir1 C12 C17 -120.7(5) . . . . ?
C14 Ir1 C12 C17 -158.1(5) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C17 C12 C13 C14 -176.2(4) . . . . ?
Ir1 C12 C13 C14 61.7(3) . . . . ?
C11 C12 C13 C18 172.0(5) . . . . ?
C17 C12 C13 C18 -4.4(8) . . . . ?
Ir1 C12 C13 C18 -126.6(5) . . . . ?
C11 C12 C13 Ir1 -61.4(3) . . . . ?
C17 C12 C13 Ir1 122.2(5) . . . . ?
N31 Ir1 C13 C14 159.4(3) . . . . ?
N40 Ir1 C13 C14 -103.0(5) . . . . ?
N1 Ir1 C13 C14 61.9(3) . . . . ?
C12 Ir1 C13 C14 -117.6(4) . . . . ?
C11 Ir1 C13 C14 -80.0(3) . . . . ?
C15 Ir1 C13 C14 -36.9(3) . . . . ?
N31 Ir1 C13 C12 -83.0(3) . . . . ?
N40 Ir1 C13 C12 14.6(7) . . . . ?
N1 Ir1 C13 C12 179.5(2) . . . . ?
C11 Ir1 C13 C12 37.6(3) . . . . ?
C15 Ir1 C13 C12 80.7(3) . . . . ?
C14 Ir1 C13 C12 117.6(4) . . . . ?
N31 Ir1 C13 C18 39.1(5) . . . . ?
N40 Ir1 C13 C18 136.7(5) . . . . ?
N1 Ir1 C13 C18 -58.4(5) . . . . ?
C12 Ir1 C13 C18 122.1(5) . . . . ?
C11 Ir1 C13 C18 159.7(5) . . . . ?
C15 Ir1 C13 C18 -157.2(5) . . . . ?
C14 Ir1 C13 C18 -120.3(6) . . . . ?
C12 C13 C14 C15 -0.8(5) . . . . ?
C18 C13 C14 C15 -172.8(5) . . . . ?
Ir1 C13 C14 C15 60.1(3) . . . . ?
C12 C13 C14 C19 179.0(5) . . . . ?
C18 C13 C14 C19 7.0(8) . . . . ?
Ir1 C13 C14 C19 -120.1(5) . . . . ?
C12 C13 C14 Ir1 -60.9(3) . . . . ?
C18 C13 C14 Ir1 127.1(5) . . . . ?
N31 Ir1 C14 C13 -32.4(4) . . . . ?
N40 Ir1 C14 C13 152.6(3) . . . . ?
N1 Ir1 C14 C13 -127.0(3) . . . . ?
C12 Ir1 C14 C13 38.3(3) . . . . ?
C11 Ir1 C14 C13 81.2(3) . . . . ?
C15 Ir1 C14 C13 119.3(4) . . . . ?
N31 Ir1 C14 C15 -151.6(3) . . . . ?
N40 Ir1 C14 C15 33.3(4) . . . . ?
N1 Ir1 C14 C15 113.7(3) . . . . ?
C12 Ir1 C14 C15 -81.0(3) . . . . ?
C11 Ir1 C14 C15 -38.0(3) . . . . ?
C13 Ir1 C14 C15 -119.3(4) . . . . ?
N31 Ir1 C14 C19 88.3(5) . . . . ?
N40 Ir1 C14 C19 -86.7(5) . . . . ?
N1 Ir1 C14 C19 -6.3(4) . . . . ?
C12 Ir1 C14 C19 159.0(5) . . . . ?
C11 Ir1 C14 C19 -158.1(5) . . . . ?
C15 Ir1 C14 C19 -120.0(5) . . . . ?
C13 Ir1 C14 C19 120.7(5) . . . . ?
C13 C14 C15 C11 1.0(5) . . . . ?
C19 C14 C15 C11 -178.7(5) . . . . ?
Ir1 C14 C15 C11 61.3(3) . . . . ?
C13 C14 C15 C20 173.6(5) . . . . ?
C19 C14 C15 C20 -6.1(8) . . . . ?
Ir1 C14 C15 C20 -126.1(5) . . . . ?
C13 C14 C15 Ir1 -60.2(3) . . . . ?
C19 C14 C15 Ir1 120.0(5) . . . . ?
C12 C11 C15 C14 -0.9(5) . . . . ?
C16 C11 C15 C14 176.7(4) . . . . ?
Ir1 C11 C15 C14 -61.8(3) . . . . ?
C12 C11 C15 C20 -173.4(5) . . . . ?
C16 C11 C15 C20 4.2(8) . . . . ?
Ir1 C11 C15 C20 125.7(5) . . . . ?
C12 C11 C15 Ir1 60.9(3) . . . . ?
C16 C11 C15 Ir1 -121.4(5) . . . . ?
N31 Ir1 C15 C14 99.0(5) . . . . ?
N40 Ir1 C15 C14 -159.4(3) . . . . ?
N1 Ir1 C15 C14 -73.6(3) . . . . ?
C12 Ir1 C15 C14 80.2(3) . . . . ?
C11 Ir1 C15 C14 117.5(4) . . . . ?
C13 Ir1 C15 C14 36.7(3) . . . . ?
N31 Ir1 C15 C11 -18.4(6) . . . . ?
N40 Ir1 C15 C11 83.1(3) . . . . ?
N1 Ir1 C15 C11 168.9(2) . . . . ?
C12 Ir1 C15 C11 -37.3(3) . . . . ?
C13 Ir1 C15 C11 -80.8(3) . . . . ?
C14 Ir1 C15 C11 -117.5(4) . . . . ?
N31 Ir1 C15 C20 -139.9(5) . . . . ?
N40 Ir1 C15 C20 -38.4(4) . . . . ?
N1 Ir1 C15 C20 47.4(4) . . . . ?
C12 Ir1 C15 C20 -158.8(5) . . . . ?
C11 Ir1 C15 C20 -121.5(5) . . . . ?
C13 Ir1 C15 C20 157.7(5) . . . . ?
C14 Ir1 C15 C20 121.0(5) . . . . ?
N3 Ir2 C21 C25 -66.4(3) . . . . ?
N41 Ir2 C21 C25 -158.7(3) . . . . ?
N50 Ir2 C21 C25 102.6(6) . . . . ?
C22 Ir2 C21 C25 117.3(4) . . . . ?
C24 Ir2 C21 C25 37.0(3) . . . . ?
C23 Ir2 C21 C25 80.2(3) . . . . ?
N3 Ir2 C21 C22 176.3(3) . . . . ?
N41 Ir2 C21 C22 84.0(3) . . . . ?
N50 Ir2 C21 C22 -14.7(7) . . . . ?
C24 Ir2 C21 C22 -80.3(3) . . . . ?
C23 Ir2 C21 C22 -37.1(3) . . . . ?
C25 Ir2 C21 C22 -117.3(4) . . . . ?
N3 Ir2 C21 C26 54.2(5) . . . . ?
N41 Ir2 C21 C26 -38.1(5) . . . . ?
N50 Ir2 C21 C26 -136.8(6) . . . . ?
C22 Ir2 C21 C26 -122.1(6) . . . . ?
C24 Ir2 C21 C26 157.6(5) . . . . ?
C23 Ir2 C21 C26 -159.2(5) . . . . ?
C25 Ir2 C21 C26 120.6(6) . . . . ?
C25 C21 C22 C23 -0.9(5) . . . . ?
C26 C21 C22 C23 -173.7(5) . . . . ?
Ir2 C21 C22 C23 61.7(3) . . . . ?
C25 C21 C22 C27 176.0(4) . . . . ?
C26 C21 C22 C27 3.2(7) . . . . ?
Ir2 C21 C22 C27 -121.4(4) . . . . ?
C25 C21 C22 Ir2 -62.6(3) . . . . ?
C26 C21 C22 Ir2 124.6(5) . . . . ?
N3 Ir2 C22 C23 -125.0(4) . . . . ?
N41 Ir2 C22 C23 136.8(3) . . . . ?
N50 Ir2 C22 C23 56.7(3) . . . . ?
C21 Ir2 C22 C23 -118.0(4) . . . . ?
C24 Ir2 C22 C23 -37.6(3) . . . . ?
C25 Ir2 C22 C23 -80.4(3) . . . . ?
N3 Ir2 C22 C21 -7.0(5) . . . . ?
N41 Ir2 C22 C21 -105.2(3) . . . . ?
N50 Ir2 C22 C21 174.7(3) . . . . ?
C24 Ir2 C22 C21 80.4(3) . . . . ?
C23 Ir2 C22 C21 118.0(4) . . . . ?
C25 Ir2 C22 C21 37.6(3) . . . . ?
N3 Ir2 C22 C27 112.8(5) . . . . ?
N41 Ir2 C22 C27 14.5(5) . . . . ?
N50 Ir2 C22 C27 -65.5(5) . . . . ?
C21 Ir2 C22 C27 119.8(6) . . . . ?
C24 Ir2 C22 C27 -159.8(5) . . . . ?
C23 Ir2 C22 C27 -122.2(6) . . . . ?
C25 Ir2 C22 C27 157.4(5) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C27 C22 C23 C24 -177.4(4) . . . . ?
Ir2 C22 C23 C24 60.8(3) . . . . ?
C21 C22 C23 C28 179.0(5) . . . . ?
C27 C22 C23 C28 2.2(8) . . . . ?
Ir2 C22 C23 C28 -119.7(5) . . . . ?
C21 C22 C23 Ir2 -61.3(3) . . . . ?
C27 C22 C23 Ir2 121.9(5) . . . . ?
N3 Ir2 C23 C22 128.8(3) . . . . ?
N41 Ir2 C23 C22 -55.4(3) . . . . ?
N50 Ir2 C23 C22 -135.3(3) . . . . ?
C21 Ir2 C23 C22 38.0(3) . . . . ?
C24 Ir2 C23 C22 118.5(4) . . . . ?
C25 Ir2 C23 C22 80.7(3) . . . . ?
N3 Ir2 C23 C24 10.3(5) . . . . ?
N41 Ir2 C23 C24 -173.9(3) . . . . ?
N50 Ir2 C23 C24 106.2(3) . . . . ?
C22 Ir2 C23 C24 -118.5(4) . . . . ?
C21 Ir2 C23 C24 -80.5(3) . . . . ?
C25 Ir2 C23 C24 -37.8(3) . . . . ?
N3 Ir2 C23 C28 -110.0(5) . . . . ?
N41 Ir2 C23 C28 65.8(5) . . . . ?
N50 Ir2 C23 C28 -14.1(5) . . . . ?
C22 Ir2 C23 C28 121.2(6) . . . . ?
C21 Ir2 C23 C28 159.2(5) . . . . ?
C24 Ir2 C23 C28 -120.3(6) . . . . ?
C25 Ir2 C23 C28 -158.2(5) . . . . ?
C22 C23 C24 C25 1.8(5) . . . . ?
C28 C23 C24 C25 -177.8(5) . . . . ?
Ir2 C23 C24 C25 62.6(3) . . . . ?
C22 C23 C24 C29 174.0(5) . . . . ?
C28 C23 C24 C29 -5.6(8) . . . . ?
Ir2 C23 C24 C29 -125.2(5) . . . . ?
C22 C23 C24 Ir2 -60.8(3) . . . . ?
C28 C23 C24 Ir2 119.6(5) . . . . ?
N3 Ir2 C24 C25 68.4(3) . . . . ?
N41 Ir2 C24 C25 -99.7(7) . . . . ?
N50 Ir2 C24 C25 159.8(3) . . . . ?
C22 Ir2 C24 C25 -80.3(3) . . . . ?
C21 Ir2 C24 C25 -36.9(3) . . . . ?
C23 Ir2 C24 C25 -117.2(4) . . . . ?
N3 Ir2 C24 C23 -174.4(3) . . . . ?
N41 Ir2 C24 C23 17.5(8) . . . . ?
N50 Ir2 C24 C23 -83.0(3) . . . . ?
C22 Ir2 C24 C23 36.9(3) . . . . ?
C21 Ir2 C24 C23 80.3(3) . . . . ?
C25 Ir2 C24 C23 117.2(4) . . . . ?
N3 Ir2 C24 C29 -53.9(6) . . . . ?
N41 Ir2 C24 C29 138.0(6) . . . . ?
N50 Ir2 C24 C29 37.5(6) . . . . ?
C22 Ir2 C24 C29 157.4(6) . . . . ?
C21 Ir2 C24 C29 -159.2(6) . . . . ?
C23 Ir2 C24 C29 120.5(7) . . . . ?
C25 Ir2 C24 C29 -122.3(7) . . . . ?
C22 C21 C25 C24 1.9(5) . . . . ?
C26 C21 C25 C24 174.9(5) . . . . ?
Ir2 C21 C25 C24 -59.6(3) . . . . ?
C22 C21 C25 C30 -178.1(5) . . . . ?
C26 C21 C25 C30 -5.1(8) . . . . ?
Ir2 C21 C25 C30 120.4(5) . . . . ?
C22 C21 C25 Ir2 61.5(3) . . . . ?
C26 C21 C25 Ir2 -125.5(5) . . . . ?
C23 C24 C25 C21 -2.3(5) . . . . ?
C29 C24 C25 C21 -174.4(5) . . . . ?
Ir2 C24 C25 C21 59.6(3) . . . . ?
C23 C24 C25 C30 177.7(5) . . . . ?
C29 C24 C25 C30 5.6(8) . . . . ?
Ir2 C24 C25 C30 -120.4(5) . . . . ?
C23 C24 C25 Ir2 -61.8(3) . . . . ?
C29 C24 C25 Ir2 126.0(5) . . . . ?
N3 Ir2 C25 C21 121.6(3) . . . . ?
N41 Ir2 C25 C21 33.7(4) . . . . ?
N50 Ir2 C25 C21 -151.4(3) . . . . ?
C22 Ir2 C25 C21 -38.4(3) . . . . ?
C24 Ir2 C25 C21 -119.0(4) . . . . ?
C23 Ir2 C25 C21 -80.8(3) . . . . ?
N3 Ir2 C25 C24 -119.4(3) . . . . ?
N41 Ir2 C25 C24 152.7(3) . . . . ?
N50 Ir2 C25 C24 -32.4(4) . . . . ?
C22 Ir2 C25 C24 80.6(3) . . . . ?
C21 Ir2 C25 C24 119.0(4) . . . . ?
C23 Ir2 C25 C24 38.2(3) . . . . ?
N3 Ir2 C25 C30 1.3(5) . . . . ?
N41 Ir2 C25 C30 -86.7(5) . . . . ?
N50 Ir2 C25 C30 88.3(6) . . . . ?
C22 Ir2 C25 C30 -158.7(6) . . . . ?
C21 Ir2 C25 C30 -120.3(6) . . . . ?
C24 Ir2 C25 C30 120.7(6) . . . . ?
C23 Ir2 C25 C30 158.9(6) . . . . ?
C35 N31 C31 C32 -1.6(7) . . . . ?
Ir1 N31 C31 C32 174.4(4) . . . . ?
N31 C31 C32 C33 1.6(8) . . . . ?
C31 C32 C33 C34 -0.5(8) . . . . ?
C32 C33 C34 C35 -0.4(8) . . . . ?
C31 N31 C35 C34 0.6(7) . . . . ?
Ir1 N31 C35 C34 -175.6(3) . . . . ?
C31 N31 C35 C36 178.2(4) . . . . ?
Ir1 N31 C35 C36 1.9(5) . . . . ?
C33 C34 C35 N31 0.4(7) . . . . ?
C33 C34 C35 C36 -176.9(5) . . . . ?
C40 N40 C36 C37 3.7(6) . . . . ?
Ir1 N40 C36 C37 -169.8(4) . . . . ?
C40 N40 C36 C35 -175.5(4) . . . . ?
Ir1 N40 C36 C35 11.0(5) . . . . ?
N31 C35 C36 N40 -8.5(5) . . . . ?
C34 C35 C36 N40 169.0(4) . . . . ?
N31 C35 C36 C37 172.3(4) . . . . ?
C34 C35 C36 C37 -10.1(7) . . . . ?
N40 C36 C37 C38 -3.6(7) . . . . ?
C35 C36 C37 C38 175.5(5) . . . . ?
C36 C37 C38 C39 0.6(8) . . . . ?
C37 C38 C39 C40 2.3(8) . . . . ?
C36 N40 C40 C39 -0.6(7) . . . . ?
Ir1 N40 C40 C39 172.2(4) . . . . ?
C38 C39 C40 N40 -2.4(8) . . . . ?
C41 N41 C45 C44 0.9(7) . . . . ?
Ir2 N41 C45 C44 -178.6(4) . . . . ?
C41 N41 C45 C46 -179.0(4) . . . . ?
Ir2 N41 C45 C46 1.5(5) . . . . ?
C43 C44 C45 N41 -2.6(9) . . . . ?
C43 C44 C45 C46 177.2(6) . . . . ?
C50 N50 C46 C47 1.9(7) . . . . ?
Ir2 N50 C46 C47 -179.0(4) . . . . ?
C50 N50 C46 C45 -178.3(4) . . . . ?
Ir2 N50 C46 C45 0.8(5) . . . . ?
C48 C47 C46 N50 -1.9(8) . . . . ?
C48 C47 C46 C45 178.3(5) . . . . ?
N41 C45 C46 N50 -1.5(6) . . . . ?
C44 C45 C46 N50 178.6(5) . . . . ?
N41 C45 C46 C47 178.2(5) . . . . ?
C44 C45 C46 C47 -1.6(8) . . . . ?
