#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:03:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179090 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/52/4305284.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_4305284
loop_
_publ_author_name
'Aidan R. McDonald'
'Martin Lutz'
'Lars S. von Chrzanowski'
'Gerard P. M. van Klink'
'Anthony L. Spek'
'Gerard van Koten'
_publ_contact_author_address
; Bijvoet Center for Biomolecular Research
  Crystal and Structural Chemistry
  Utrecht University
  Padualaan 8
  3584 CH Utrecht
  The Netherlands
;
_publ_contact_author_email       m.lutz@uu.nl
_publ_contact_author_fax         '[+31] 30 2533940'
_publ_contact_author_name        'Martin Lutz'
_publ_contact_author_phone       '[+31] 30 2533902'
_publ_section_title
;
Probing the mer- to fac- Isomerization of Tris-Cyclometallated Homo- and
Heteroleptic (C,N)3 Iridium(III) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6681
_journal_page_last               6691
_journal_paper_doi               10.1021/ic800169n
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C34 H26 Ir N3'
_chemical_formula_sum            'C34 H26 Ir N3'
_chemical_formula_weight         668.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 133.3535(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   25.0705(1)
_cell_length_b                   35.7759(2)
_cell_length_c                   17.6973(1)
_cell_measurement_reflns_used    127289
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     11541.81(11)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'HKL2000, Sortav, SQUEEZE'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            122103
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    4.653
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5248
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.122
_refine_diff_density_min         -1.467
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         13252
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0342P)²+8.8540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0732
_reflns_number_gt                10148
_reflns_number_total             13252
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic800169n-file001_2.cif
_cod_data_source_block           s3453a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4305284
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.204193(8) 0.504523(4) 0.670269(12) 0.02231(5) Uani 1 1 d . . .
N11 N 0.15696(17) 0.49089(8) 0.7317(2) 0.0246(7) Uani 1 1 d . . .
C21 C 0.1044(2) 0.46526(11) 0.6919(3) 0.0292(9) Uani 1 1 d . . .
H21 H 0.0873 0.4513 0.6331 0.035 Uiso 1 1 calc R . .
C31 C 0.0740(2) 0.45818(12) 0.7323(3) 0.0367(10) Uani 1 1 d . . .
H31 H 0.0372 0.4396 0.7028 0.044 Uiso 1 1 calc R . .
C41 C 0.0988(2) 0.47899(13) 0.8171(4) 0.0413(11) Uani 1 1 d . . .
H41 H 0.0786 0.4751 0.8464 0.050 Uiso 1 1 calc R . .
C51 C 0.1530(2) 0.50559(12) 0.8592(3) 0.0373(10) Uani 1 1 d . . .
H51 H 0.1695 0.5202 0.9167 0.045 Uiso 1 1 calc R . .
C61 C 0.1833(2) 0.51079(10) 0.8177(3) 0.0267(9) Uani 1 1 d . . .
C71 C 0.2432(2) 0.53648(10) 0.8576(3) 0.0296(9) Uani 1 1 d . . .
C81 C 0.2787(2) 0.55756(12) 0.9477(3) 0.0413(11) Uani 1 1 d . . .
H81 H 0.2633 0.5560 0.9840 0.050 Uiso 1 1 calc R . .
C91 C 0.3361(3) 0.58056(12) 0.9837(4) 0.0442(12) Uani 1 1 d . . .
H91 H 0.3606 0.5944 1.0458 0.053 Uiso 1 1 calc R . .
C101 C 0.3593(2) 0.58414(12) 0.9316(4) 0.0464(12) Uani 1 1 d . . .
C111 C 0.3238(2) 0.56225(11) 0.8419(3) 0.0347(10) Uani 1 1 d . . .
H111 H 0.3402 0.5639 0.8070 0.042 Uiso 1 1 calc R . .
C121 C 0.2651(2) 0.53806(10) 0.8018(3) 0.0275(9) Uani 1 1 d . . .
C131 C 0.4202(3) 0.61066(15) 0.9691(5) 0.0748(18) Uani 1 1 d . . .
H13A H 0.4011 0.6363 0.9488 0.112 Uiso 1 1 calc R . .
H13B H 0.4394 0.6037 0.9380 0.112 Uiso 1 1 calc R . .
H13C H 0.4597 0.6092 1.0450 0.112 Uiso 1 1 calc R . .
N12 N 0.27028(16) 0.45840(8) 0.7419(2) 0.0267(7) Uani 1 1 d . . .
C22 C 0.3337(2) 0.45713(12) 0.8424(3) 0.0386(11) Uani 1 1 d . . .
H22 H 0.3484 0.4788 0.8839 0.046 Uiso 1 1 calc R . .
C32 C 0.3783(2) 0.42611(12) 0.8884(4) 0.0442(12) Uani 1 1 d . . .
H32 H 0.4221 0.4262 0.9601 0.053 Uiso 1 1 calc R . .
C42 C 0.3578(3) 0.39505(12) 0.8280(4) 0.0467(12) Uani 1 1 d . . .
H42 H 0.3882 0.3735 0.8573 0.056 Uiso 1 1 calc R . .
C52 C 0.2932(3) 0.39533(12) 0.7251(4) 0.0428(11) Uani 1 1 d . . .
H52 H 0.2788 0.3739 0.6832 0.051 Uiso 1 1 calc R . .
C62 C 0.2487(2) 0.42707(10) 0.6819(3) 0.0301(9) Uani 1 1 d . . .
C72 C 0.1778(2) 0.43055(10) 0.5753(3) 0.0285(9) Uani 1 1 d . . .
C82 C 0.1436(3) 0.40133(11) 0.5029(4) 0.0387(11) Uani 1 1 d . . .
H82 H 0.1683 0.3781 0.5208 0.046 Uiso 1 1 calc R . .
C92 C 0.0746(3) 0.40595(12) 0.4063(4) 0.0435(11) Uani 1 1 d . . .
H92 H 0.0521 0.3862 0.3569 0.052 Uiso 1 1 calc R . .
C102 C 0.0380(2) 0.43926(12) 0.3809(3) 0.0363(10) Uani 1 1 d . . .
H102 H -0.0103 0.4422 0.3147 0.044 Uiso 1 1 calc R . .
C112 C 0.0717(2) 0.46863(11) 0.4522(3) 0.0285(9) Uani 1 1 d . . .
H112 H 0.0456 0.4914 0.4332 0.034 Uiso 1 1 calc R . .
C122 C 0.1427(2) 0.46565(10) 0.5510(3) 0.0240(8) Uani 1 1 d . . .
N13 N 0.13919(16) 0.54968(8) 0.5880(2) 0.0241(7) Uani 1 1 d . . .
C23 C 0.0823(2) 0.56032(10) 0.5767(3) 0.0287(9) Uani 1 1 d . . .
H23 H 0.0688 0.5449 0.6051 0.034 Uiso 1 1 calc R . .
C33 C 0.0429(2) 0.59264(11) 0.5254(3) 0.0343(10) Uani 1 1 d . . .
H33 H 0.0027 0.5991 0.5179 0.041 Uiso 1 1 calc R . .
C43 C 0.0626(2) 0.61554(12) 0.4851(4) 0.0429(11) Uani 1 1 d . . .
H43 H 0.0373 0.6384 0.4518 0.051 Uiso 1 1 calc R . .
C53 C 0.1192(2) 0.60479(11) 0.4939(4) 0.0399(11) Uani 1 1 d . . .
H53 H 0.1324 0.6200 0.4647 0.048 Uiso 1 1 calc R . .
C63 C 0.1579(2) 0.57165(10) 0.5453(3) 0.0269(9) Uani 1 1 d . . .
C73 C 0.2195(2) 0.55751(10) 0.5617(3) 0.0302(9) Uani 1 1 d . . .
C83 C 0.2453(2) 0.57495(12) 0.5214(4) 0.0412(11) Uani 1 1 d . . .
H83 H 0.2236 0.5976 0.4833 0.049 Uiso 1 1 calc R . .
C93 C 0.3026(3) 0.55905(13) 0.5374(4) 0.0487(13) Uani 1 1 d . . .
H93 H 0.3201 0.5705 0.5096 0.058 Uiso 1 1 calc R . .
C103 C 0.3342(3) 0.52625(13) 0.5946(4) 0.0462(12) Uani 1 1 d . . .
H103 H 0.3738 0.5154 0.6059 0.055 Uiso 1 1 calc R . .
C113 C 0.3090(2) 0.50893(12) 0.6357(4) 0.0361(10) Uani 1 1 d . . .
H113 H 0.3319 0.4867 0.6753 0.043 Uiso 1 1 calc R . .
C123 C 0.2501(2) 0.52409(11) 0.6189(3) 0.0273(9) Uani 1 1 d . . .
Ir2 Ir 0.274045(7) 0.741860(4) 0.236436(11) 0.02125(5) Uani 1 1 d . . .
N14 N 0.30092(16) 0.79414(8) 0.2113(2) 0.0245(7) Uani 1 1 d . . .
C24 C 0.3370(2) 0.79831(11) 0.1809(3) 0.0291(9) Uani 1 1 d . . .
H24 H 0.3491 0.7765 0.1648 0.035 Uiso 1 1 calc R . .
C34 C 0.3576(2) 0.83256(11) 0.1717(3) 0.0327(10) Uani 1 1 d . . .
H34 H 0.3826 0.8343 0.1490 0.039 Uiso 1 1 calc R . .
C44 C 0.3406(2) 0.86420(11) 0.1965(3) 0.0370(10) Uani 1 1 d . . .
H44 H 0.3542 0.8882 0.1913 0.044 Uiso 1 1 calc R . .
C54 C 0.3042(2) 0.86085(11) 0.2285(3) 0.0380(11) Uani 1 1 d . . .
H54 H 0.2924 0.8826 0.2452 0.046 Uiso 1 1 calc R . .
C64 C 0.2842(2) 0.82528(10) 0.2368(3) 0.0278(9) Uani 1 1 d . . .
C74 C 0.2462(2) 0.81795(11) 0.2706(3) 0.0308(9) Uani 1 1 d . . .
C84 C 0.2219(2) 0.84603(12) 0.2952(4) 0.0425(11) Uani 1 1 d . . .
H84 H 0.2284 0.8715 0.2875 0.051 Uiso 1 1 calc R . .
C94 C 0.1887(3) 0.83768(13) 0.3306(4) 0.0467(12) Uani 1 1 d . . .
H94 H 0.1715 0.8573 0.3456 0.056 Uiso 1 1 calc R . .
C104 C 0.1800(2) 0.80048(13) 0.3446(3) 0.0398(11) Uani 1 1 d . . .
C114 C 0.2044(2) 0.77245(12) 0.3199(3) 0.0313(9) Uani 1 1 d . . .
H114 H 0.1992 0.7472 0.3308 0.038 Uiso 1 1 calc R . .
C124 C 0.23606(18) 0.77905(11) 0.2802(3) 0.0250(9) Uani 1 1 d . . .
C134 C 0.1437(3) 0.79073(15) 0.3832(4) 0.0629(15) Uani 1 1 d . . .
H13D H 0.1152 0.8122 0.3735 0.094 Uiso 1 1 calc R . .
H13E H 0.1813 0.7844 0.4572 0.094 Uiso 1 1 calc R . .
H13F H 0.1110 0.7693 0.3440 0.094 Uiso 1 1 calc R . .
N15 N 0.37891(16) 0.73871(8) 0.3794(2) 0.0260(7) Uani 1 1 d . . .
C25 C 0.4029(2) 0.75566(12) 0.4660(3) 0.0373(10) Uani 1 1 d . . .
H25 H 0.3704 0.7719 0.4605 0.045 Uiso 1 1 calc R . .
C35 C 0.4729(3) 0.75051(14) 0.5627(3) 0.0498(13) Uani 1 1 d . . .
H35 H 0.4881 0.7631 0.6221 0.060 Uiso 1 1 calc R . .
C45 C 0.5201(2) 0.72667(14) 0.5710(4) 0.0458(12) Uani 1 1 d . . .
H45 H 0.5681 0.7222 0.6366 0.055 Uiso 1 1 calc R . .
C55 C 0.4965(2) 0.70954(12) 0.4830(3) 0.0382(11) Uani 1 1 d . . .
H55 H 0.5286 0.6932 0.4878 0.046 Uiso 1 1 calc R . .
C65 C 0.4266(2) 0.71585(10) 0.3873(3) 0.0246(8) Uani 1 1 d . . .
C75 C 0.3959(2) 0.69915(10) 0.2889(3) 0.0247(8) Uani 1 1 d . . .
C85 C 0.4361(2) 0.67543(10) 0.2803(3) 0.0311(9) Uani 1 1 d . . .
H85 H 0.4861 0.6702 0.3397 0.037 Uiso 1 1 calc R . .
C95 C 0.4030(2) 0.65970(11) 0.1856(3) 0.0361(10) Uani 1 1 d . . .
H95 H 0.4298 0.6433 0.1797 0.043 Uiso 1 1 calc R . .
C105 C 0.3303(2) 0.66801(11) 0.0992(3) 0.0307(9) Uani 1 1 d . . .
H105 H 0.3074 0.6571 0.0340 0.037 Uiso 1 1 calc R . .
C115 C 0.2908(2) 0.69195(10) 0.1066(3) 0.0268(9) Uani 1 1 d . . .
H115 H 0.2415 0.6978 0.0458 0.032 Uiso 1 1 calc R . .
C125 C 0.32159(19) 0.70780(9) 0.2015(3) 0.0222(8) Uani 1 1 d . . .
N16 N 0.17262(16) 0.73585(8) 0.0915(2) 0.0246(7) Uani 1 1 d . . .
C26 C 0.1458(2) 0.75757(11) 0.0095(3) 0.0308(9) Uani 1 1 d . . .
H26 H 0.1738 0.7786 0.0209 0.037 Uiso 1 1 calc R . .
C36 C 0.0797(2) 0.75065(12) -0.0904(3) 0.0388(11) Uani 1 1 d . . .
H36 H 0.0622 0.7664 -0.1466 0.047 Uiso 1 1 calc R . .
C46 C 0.0396(2) 0.71968(13) -0.1054(3) 0.0433(12) Uani 1 1 d . . .
H46 H -0.0060 0.7141 -0.1731 0.052 Uiso 1 1 calc R . .
C56 C 0.0653(2) 0.69744(12) -0.0240(4) 0.0401(11) Uani 1 1 d . . .
H56 H 0.0375 0.6765 -0.0348 0.048 Uiso 1 1 calc R . .
C66 C 0.1332(2) 0.70555(11) 0.0765(3) 0.0296(9) Uani 1 1 d . . .
C76 C 0.1696(2) 0.68352(11) 0.1701(3) 0.0323(10) Uani 1 1 d . . .
C86 C 0.1392(3) 0.65201(13) 0.1753(4) 0.0525(13) Uani 1 1 d . . .
H86 H 0.0922 0.6433 0.1145 0.063 Uiso 1 1 calc R . .
C96 C 0.1765(3) 0.63367(14) 0.2671(5) 0.0658(17) Uani 1 1 d . . .
H96 H 0.1550 0.6125 0.2699 0.079 Uiso 1 1 calc R . .
C106 C 0.2459(3) 0.64571(13) 0.3568(4) 0.0549(14) Uani 1 1 d . . .
H106 H 0.2718 0.6329 0.4207 0.066 Uiso 1 1 calc R . .
C116 C 0.2770(2) 0.67666(11) 0.3520(4) 0.0360(10) Uani 1 1 d . . .
H116 H 0.3245 0.6846 0.4132 0.043 Uiso 1 1 calc R . .
C126 C 0.2402(2) 0.69639(10) 0.2594(3) 0.0252(9) 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'
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'
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
C123 Ir1 N13 80.00(14) . . ?
C123 Ir1 N12 95.10(14) . . ?
N13 Ir1 N12 174.07(12) . . ?
C123 Ir1 C122 91.69(14) . . ?
N13 Ir1 C122 97.70(13) . . ?
N12 Ir1 C122 79.01(14) . . ?
C123 Ir1 C121 95.51(15) . . ?
N13 Ir1 C121 87.41(13) . . ?
N12 Ir1 C121 96.43(13) . . ?
C122 Ir1 C121 171.81(15) . . ?
C123 Ir1 N11 172.66(13) . . ?
N13 Ir1 N11 95.38(12) . . ?
N12 Ir1 N11 89.82(12) . . ?
C122 Ir1 N11 94.60(13) . . ?
C121 Ir1 N11 78.49(14) . . ?
C21 N11 C61 119.2(3) . . ?
C21 N11 Ir1 125.1(3) . . ?
C61 N11 Ir1 115.6(2) . . ?
N11 C21 C31 123.1(4) . . ?
N11 C21 H21 118.4 . . ?
C31 C21 H21 118.4 . . ?
C21 C31 C41 117.8(4) . . ?
C21 C31 H31 121.1 . . ?
C41 C31 H31 121.1 . . ?
C31 C41 C51 119.9(4) . . ?
C31 C41 H41 120.1 . . ?
C51 C41 H41 120.1 . . ?
C61 C51 C41 120.0(4) . . ?
C61 C51 H51 120.0 . . ?
C41 C51 H51 120.0 . . ?
N11 C61 C51 119.9(4) . . ?
N11 C61 C71 114.4(3) . . ?
C51 C61 C71 125.7(4) . . ?
C81 C71 C121 121.6(4) . . ?
C81 C71 C61 121.8(4) . . ?
C121 C71 C61 116.6(3) . . ?
C91 C81 C71 119.6(4) . . ?
C91 C81 H81 120.2 . . ?
C71 C81 H81 120.2 . . ?
C81 C91 C101 121.9(4) . . ?
C81 C91 H91 119.1 . . ?
C101 C91 H91 119.1 . . ?
C91 C101 C111 117.9(4) . . ?
C91 C101 C131 121.5(4) . . ?
C111 C101 C131 120.6(5) . . ?
C121 C111 C101 122.8(4) . . ?
C121 C111 H111 118.6 . . ?
C101 C111 H111 118.6 . . ?
C111 C121 C71 116.2(4) . . ?
C111 C121 Ir1 129.1(3) . . ?
C71 C121 Ir1 114.7(3) . . ?
C101 C131 H13A 109.5 . . ?
C101 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C101 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C22 N12 C62 118.4(3) . . ?
C22 N12 Ir1 124.4(3) . . ?
C62 N12 Ir1 117.2(3) . . ?
N12 C22 C32 123.5(4) . . ?
N12 C22 H22 118.3 . . ?
C32 C22 H22 118.3 . . ?
C42 C32 C22 118.3(4) . . ?
C42 C32 H32 120.9 . . ?
C22 C32 H32 120.9 . . ?
C32 C42 C52 119.7(4) . . ?
C32 C42 H42 120.1 . . ?
C52 C42 H42 120.1 . . ?
C42 C52 C62 120.2(4) . . ?
C42 C52 H52 119.9 . . ?
C62 C52 H52 119.9 . . ?
N12 C62 C52 119.8(4) . . ?
N12 C62 C72 114.4(3) . . ?
C52 C62 C72 125.7(4) . . ?
C82 C72 C122 121.4(4) . . ?
C82 C72 C62 123.8(4) . . ?
C122 C72 C62 114.7(3) . . ?
C92 C82 C72 120.4(4) . . ?
C92 C82 H82 119.8 . . ?
C72 C82 H82 119.8 . . ?
C82 C92 C102 119.9(4) . . ?
C82 C92 H92 120.1 . . ?
C102 C92 H92 120.1 . . ?
C92 C102 C112 120.2(4) . . ?
C92 C102 H102 119.9 . . ?
C112 C102 H102 119.9 . . ?
C102 C112 C122 122.2(4) . . ?
C102 C112 H112 118.9 . . ?
C122 C112 H112 118.9 . . ?
C112 C122 C72 115.9(3) . . ?
C112 C122 Ir1 129.7(3) . . ?
C72 C122 Ir1 114.4(3) . . ?
C23 N13 C63 118.7(3) . . ?
C23 N13 Ir1 125.2(3) . . ?
C63 N13 Ir1 116.1(2) . . ?
N13 C23 C33 122.6(4) . . ?
N13 C23 H23 118.7 . . ?
C33 C23 H23 118.7 . . ?
C23 C33 C43 119.3(4) . . ?
C23 C33 H33 120.3 . . ?
C43 C33 H33 120.3 . . ?
C53 C43 C33 118.9(4) . . ?
C53 C43 H43 120.5 . . ?
C33 C43 H43 120.5 . . ?
C43 C53 C63 120.7(4) . . ?
C43 C53 H53 119.6 . . ?
C63 C53 H53 119.6 . . ?
N13 C63 C53 119.7(4) . . ?
N13 C63 C73 114.0(3) . . ?
C53 C63 C73 126.2(4) . . ?
C83 C73 C123 122.3(4) . . ?
C83 C73 C63 122.9(4) . . ?
C123 C73 C63 114.8(3) . . ?
C93 C83 C73 119.5(4) . . ?
C93 C83 H83 120.3 . . ?
C73 C83 H83 120.3 . . ?
C83 C93 C103 119.5(4) . . ?
C83 C93 H93 120.3 . . ?
C103 C93 H93 120.3 . . ?
C93 C103 C113 121.2(4) . . ?
C93 C103 H103 119.4 . . ?
C113 C103 H103 119.4 . . ?
C103 C113 C123 120.5(4) . . ?
C103 C113 H113 119.7 . . ?
C123 C113 H113 119.7 . . ?
C113 C123 C73 117.1(4) . . ?
C113 C123 Ir1 127.9(3) . . ?
C73 C123 Ir1 114.9(3) . . ?
C126 Ir2 N16 80.38(14) . . ?
C126 Ir2 N15 93.90(14) . . ?
N16 Ir2 N15 170.26(12) . . ?
C126 Ir2 C124 94.50(15) . . ?
N16 Ir2 C124 92.40(13) . . ?
N15 Ir2 C124 95.92(13) . . ?
C126 Ir2 C125 89.63(14) . . ?
N16 Ir2 C125 92.21(13) . . ?
N15 Ir2 C125 79.81(14) . . ?
C124 Ir2 C125 174.27(14) . . ?
C126 Ir2 N14 172.99(13) . . ?
N16 Ir2 N14 97.45(12) . . ?
N15 Ir2 N14 89.13(12) . . ?
C124 Ir2 N14 78.88(14) . . ?
C125 Ir2 N14 97.13(13) . . ?
C24 N14 C64 119.0(3) . . ?
C24 N14 Ir2 125.3(3) . . ?
C64 N14 Ir2 115.5(3) . . ?
N14 C24 C34 123.7(4) . . ?
N14 C24 H24 118.1 . . ?
C34 C24 H24 118.1 . . ?
C24 C34 C44 117.9(4) . . ?
C24 C34 H34 121.0 . . ?
C44 C34 H34 121.0 . . ?
C54 C44 C34 119.8(4) . . ?
C54 C44 H44 120.1 . . ?
C34 C44 H44 120.1 . . ?
C44 C54 C64 120.5(4) . . ?
C44 C54 H54 119.8 . . ?
C64 C54 H54 119.8 . . ?
N14 C64 C54 119.1(4) . . ?
N14 C64 C74 115.0(3) . . ?
C54 C64 C74 125.8(4) . . ?
C84 C74 C124 120.5(4) . . ?
C84 C74 C64 123.4(4) . . ?
C124 C74 C64 116.1(3) . . ?
C94 C84 C74 121.2(4) . . ?
C94 C84 H84 119.4 . . ?
C74 C84 H84 119.4 . . ?
C84 C94 C104 120.2(4) . . ?
C84 C94 H94 119.9 . . ?
C104 C94 H94 119.9 . . ?
C114 C104 C94 118.4(4) . . ?
C114 C104 C134 120.5(4) . . ?
C94 C104 C134 121.0(4) . . ?
C104 C114 C124 124.1(4) . . ?
C104 C114 H114 117.9 . . ?
C124 C114 H114 117.9 . . ?
C114 C124 C74 115.4(4) . . ?
C114 C124 Ir2 130.3(3) . . ?
C74 C124 Ir2 114.3(3) . . ?
C104 C134 H13D 109.5 . . ?
C104 C134 H13E 109.5 . . ?
H13D C134 H13E 109.5 . . ?
C104 C134 H13F 109.5 . . ?
H13D C134 H13F 109.5 . . ?
H13E C134 H13F 109.5 . . ?
C25 N15 C65 118.3(3) . . ?
C25 N15 Ir2 125.0(3) . . ?
C65 N15 Ir2 116.6(3) . . ?
N15 C25 C35 122.9(4) . . ?
N15 C25 H25 118.5 . . ?
C35 C25 H25 118.5 . . ?
C45 C35 C25 118.7(4) . . ?
C45 C35 H35 120.7 . . ?
C25 C35 H35 120.7 . . ?
C55 C45 C35 119.0(4) . . ?
C55 C45 H45 120.5 . . ?
C35 C45 H45 120.5 . . ?
C45 C55 C65 120.8(4) . . ?
C45 C55 H55 119.6 . . ?
C65 C55 H55 119.6 . . ?
N15 C65 C55 120.3(4) . . ?
N15 C65 C75 114.3(3) . . ?
C55 C65 C75 125.4(4) . . ?
C85 C75 C125 121.2(4) . . ?
C85 C75 C65 123.1(3) . . ?
C125 C75 C65 115.7(3) . . ?
C95 C85 C75 120.0(4) . . ?
C95 C85 H85 120.0 . . ?
C75 C85 H85 120.0 . . ?
C85 C95 C105 119.5(4) . . ?
C85 C95 H95 120.3 . . ?
C105 C95 H95 120.3 . . ?
C115 C105 C95 120.8(4) . . ?
C115 C105 H105 119.6 . . ?
C95 C105 H105 119.6 . . ?
C105 C115 C125 121.6(4) . . ?
C105 C115 H115 119.2 . . ?
C125 C115 H115 119.2 . . ?
C115 C125 C75 116.8(3) . . ?
C115 C125 Ir2 129.8(3) . . ?
C75 C125 Ir2 113.4(3) . . ?
C26 N16 C66 119.3(3) . . ?
C26 N16 Ir2 124.3(3) . . ?
C66 N16 Ir2 116.1(3) . . ?
N16 C26 C36 123.1(4) . . ?
N16 C26 H26 118.5 . . ?
C36 C26 H26 118.5 . . ?
C26 C36 C46 117.5(4) . . ?
C26 C36 H36 121.2 . . ?
C46 C36 H36 121.2 . . ?
C56 C46 C36 120.5(4) . . ?
C56 C46 H46 119.7 . . ?
C36 C46 H46 119.7 . . ?
C46 C56 C66 120.0(4) . . ?
C46 C56 H56 120.0 . . ?
C66 C56 H56 120.0 . . ?
N16 C66 C56 119.6(4) . . ?
N16 C66 C76 113.9(3) . . ?
C56 C66 C76 126.4(4) . . ?
C86 C76 C126 120.6(4) . . ?
C86 C76 C66 124.5(4) . . ?
C126 C76 C66 114.9(3) . . ?
C96 C86 C76 120.5(4) . . ?
C96 C86 H86 119.8 . . ?
C76 C86 H86 119.8 . . ?
C86 C96 C106 120.5(4) . . ?
C86 C96 H96 119.8 . . ?
C106 C96 H96 119.8 . . ?
C116 C106 C96 119.4(5) . . ?
C116 C106 H106 120.3 . . ?
C96 C106 H106 120.3 . . ?
C106 C116 C126 121.8(4) . . ?
C106 C116 H116 119.1 . . ?
C126 C116 H116 119.1 . . ?
C116 C126 C76 117.2(4) . . ?
C116 C126 Ir2 128.1(3) . . ?
C76 C126 Ir2 114.7(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
Ir1 C123 2.018(4) . ?
Ir1 N13 2.032(3) . ?
Ir1 N12 2.047(3) . ?
Ir1 C122 2.073(4) . ?
Ir1 C121 2.076(4) . ?
Ir1 N11 2.142(3) . ?
N11 C21 1.341(5) . ?
N11 C61 1.372(5) . ?
C21 C31 1.381(5) . ?
C21 H21 0.9500 . ?
C31 C41 1.383(6) . ?
C31 H31 0.9500 . ?
C41 C51 1.385(6) . ?
C41 H41 0.9500 . ?
C51 C61 1.384(6) . ?
C51 H51 0.9500 . ?
C61 C71 1.463(6) . ?
C71 C81 1.399(6) . ?
C71 C121 1.425(6) . ?
C81 C91 1.377(6) . ?
C81 H81 0.9500 . ?
C91 C101 1.392(7) . ?
C91 H91 0.9500 . ?
C101 C111 1.409(6) . ?
C101 C131 1.512(6) . ?
C111 C121 1.409(6) . ?
C111 H111 0.9500 . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
N12 C22 1.346(5) . ?
N12 C62 1.374(5) . ?
C22 C32 1.377(6) . ?
C22 H22 0.9500 . ?
C32 C42 1.374(6) . ?
C32 H32 0.9500 . ?
C42 C52 1.375(6) . ?
C42 H42 0.9500 . ?
C52 C62 1.396(6) . ?
C52 H52 0.9500 . ?
C62 C72 1.459(6) . ?
C72 C82 1.401(5) . ?
C72 C122 1.419(5) . ?
C82 C92 1.372(6) . ?
C82 H82 0.9500 . ?
C92 C102 1.378(6) . ?
C92 H92 0.9500 . ?
C102 C112 1.395(5) . ?
C102 H102 0.9500 . ?
C112 C122 1.402(5) . ?
C112 H112 0.9500 . ?
N13 C23 1.352(5) . ?
N13 C63 1.376(5) . ?
C23 C33 1.380(5) . ?
C23 H23 0.9500 . ?
C33 C43 1.380(6) . ?
C33 H33 0.9500 . ?
C43 C53 1.374(6) . ?
C43 H43 0.9500 . ?
C53 C63 1.401(5) . ?
C53 H53 0.9500 . ?
C63 C73 1.454(5) . ?
C73 C83 1.396(6) . ?
C73 C123 1.406(5) . ?
C83 C93 1.381(6) . ?
C83 H83 0.9500 . ?
C93 C103 1.389(7) . ?
C93 H93 0.9500 . ?
C103 C113 1.396(6) . ?
C103 H103 0.9500 . ?
C113 C123 1.400(5) . ?
C113 H113 0.9500 . ?
Ir2 C126 2.001(4) . ?
Ir2 N16 2.034(3) . ?
Ir2 N15 2.048(3) . ?
Ir2 C124 2.071(4) . ?
Ir2 C125 2.074(4) . ?
Ir2 N14 2.136(3) . ?
N14 C24 1.341(5) . ?
N14 C64 1.372(5) . ?
C24 C34 1.381(5) . ?
C24 H24 0.9500 . ?
C34 C44 1.382(6) . ?
C34 H34 0.9500 . ?
C44 C54 1.371(6) . ?
C44 H44 0.9500 . ?
C54 C64 1.412(5) . ?
C54 H54 0.9500 . ?
C64 C74 1.454(6) . ?
C74 C84 1.392(6) . ?
C74 C124 1.446(5) . ?
C84 C94 1.375(6) . ?
C84 H84 0.9500 . ?
C94 C104 1.397(6) . ?
C94 H94 0.9500 . ?
C104 C114 1.392(6) . ?
C104 C134 1.508(6) . ?
C114 C124 1.394(5) . ?
C114 H114 0.9500 . ?
C134 H13D 0.9800 . ?
C134 H13E 0.9800 . ?
C134 H13F 0.9800 . ?
N15 C25 1.345(5) . ?
N15 C65 1.374(5) . ?
C25 C35 1.385(6) . ?
C25 H25 0.9500 . ?
C35 C45 1.382(7) . ?
C35 H35 0.9500 . ?
C45 C55 1.375(6) . ?
C45 H45 0.9500 . ?
C55 C65 1.384(5) . ?
C55 H55 0.9500 . ?
C65 C75 1.464(5) . ?
C75 C85 1.402(5) . ?
C75 C125 1.415(5) . ?
C85 C95 1.380(6) . ?
C85 H85 0.9500 . ?
C95 C105 1.386(6) . ?
C95 H95 0.9500 . ?
C105 C115 1.383(5) . ?
C105 H105 0.9500 . ?
C115 C125 1.399(5) . ?
C115 H115 0.9500 . ?
N16 C26 1.350(5) . ?
N16 C66 1.364(5) . ?
C26 C36 1.382(6) . ?
C26 H26 0.9500 . ?
C36 C46 1.393(6) . ?
C36 H36 0.9500 . ?
C46 C56 1.361(6) . ?
C46 H46 0.9500 . ?
C56 C66 1.410(6) . ?
C56 H56 0.9500 . ?
C66 C76 1.457(6) . ?
C76 C86 1.400(6) . ?
C76 C126 1.414(5) . ?
C86 C96 1.362(7) . ?
C86 H86 0.9500 . ?
C96 C106 1.394(7) . ?
C96 H96 0.9500 . ?
C106 C116 1.390(6) . ?
C106 H106 0.9500 . ?
C116 C126 1.399(6) . ?
C116 H116 0.9500 . ?
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
N13 Ir1 N11 C21 96.9(3) . . . . ?
N12 Ir1 N11 C21 -80.2(3) . . . . ?
C122 Ir1 N11 C21 -1.3(3) . . . . ?
C121 Ir1 N11 C21 -176.8(3) . . . . ?
N13 Ir1 N11 C61 -82.4(3) . . . . ?
N12 Ir1 N11 C61 100.5(3) . . . . ?
C122 Ir1 N11 C61 179.5(3) . . . . ?
C121 Ir1 N11 C61 3.9(2) . . . . ?
C61 N11 C21 C31 1.3(6) . . . . ?
Ir1 N11 C21 C31 -178.0(3) . . . . ?
N11 C21 C31 C41 0.7(6) . . . . ?
C21 C31 C41 C51 -0.7(6) . . . . ?
C31 C41 C51 C61 -1.2(6) . . . . ?
C21 N11 C61 C51 -3.2(5) . . . . ?
Ir1 N11 C61 C51 176.1(3) . . . . ?
C21 N11 C61 C71 176.8(3) . . . . ?
Ir1 N11 C61 C71 -3.8(4) . . . . ?
C41 C51 C61 N11 3.2(6) . . . . ?
C41 C51 C61 C71 -176.9(4) . . . . ?
N11 C61 C71 C81 -176.9(3) . . . . ?
C51 C61 C71 C81 3.2(6) . . . . ?
N11 C61 C71 C121 1.2(5) . . . . ?
C51 C61 C71 C121 -178.8(4) . . . . ?
C121 C71 C81 C91 0.2(6) . . . . ?
C61 C71 C81 C91 178.2(4) . . . . ?
C71 C81 C91 C101 1.3(7) . . . . ?
C81 C91 C101 C111 -2.4(7) . . . . ?
C81 C91 C101 C131 177.4(5) . . . . ?
C91 C101 C111 C121 2.0(6) . . . . ?
C131 C101 C111 C121 -177.8(4) . . . . ?
C101 C111 C121 C71 -0.5(6) . . . . ?
C101 C111 C121 Ir1 178.5(3) . . . . ?
C81 C71 C121 C111 -0.6(5) . . . . ?
C61 C71 C121 C111 -178.7(3) . . . . ?
C81 C71 C121 Ir1 -179.8(3) . . . . ?
C61 C71 C121 Ir1 2.2(4) . . . . ?
C123 Ir1 C121 C111 -6.5(4) . . . . ?
N13 Ir1 C121 C111 -86.1(3) . . . . ?
N12 Ir1 C121 C111 89.3(3) . . . . ?
N11 Ir1 C121 C111 177.8(4) . . . . ?
C123 Ir1 C121 C71 172.6(3) . . . . ?
N13 Ir1 C121 C71 92.9(3) . . . . ?
N12 Ir1 C121 C71 -91.6(3) . . . . ?
N11 Ir1 C121 C71 -3.1(3) . . . . ?
C123 Ir1 N12 C22 92.6(3) . . . . ?
C122 Ir1 N12 C22 -176.7(3) . . . . ?
C121 Ir1 N12 C22 -3.6(3) . . . . ?
N11 Ir1 N12 C22 -82.0(3) . . . . ?
C123 Ir1 N12 C62 -86.0(3) . . . . ?
C122 Ir1 N12 C62 4.7(3) . . . . ?
C121 Ir1 N12 C62 177.8(3) . . . . ?
N11 Ir1 N12 C62 99.4(3) . . . . ?
C62 N12 C22 C32 0.3(6) . . . . ?
Ir1 N12 C22 C32 -178.3(3) . . . . ?
N12 C22 C32 C42 1.4(7) . . . . ?
C22 C32 C42 C52 -1.6(7) . . . . ?
C32 C42 C52 C62 0.3(7) . . . . ?
C22 N12 C62 C52 -1.7(6) . . . . ?
Ir1 N12 C62 C52 177.0(3) . . . . ?
C22 N12 C62 C72 177.3(4) . . . . ?
Ir1 N12 C62 C72 -4.0(4) . . . . ?
C42 C52 C62 N12 1.4(6) . . . . ?
C42 C52 C62 C72 -177.5(4) . . . . ?
N12 C62 C72 C82 -176.2(4) . . . . ?
C52 C62 C72 C82 2.7(7) . . . . ?
N12 C62 C72 C122 0.0(5) . . . . ?
C52 C62 C72 C122 178.9(4) . . . . ?
C122 C72 C82 C92 -0.5(6) . . . . ?
C62 C72 C82 C92 175.6(4) . . . . ?
C72 C82 C92 C102 -1.5(7) . . . . ?
C82 C92 C102 C112 1.8(7) . . . . ?
C92 C102 C112 C122 -0.2(6) . . . . ?
C102 C112 C122 C72 -1.6(5) . . . . ?
C102 C112 C122 Ir1 -179.5(3) . . . . ?
C82 C72 C122 C112 1.9(5) . . . . ?
C62 C72 C122 C112 -174.5(3) . . . . ?
C82 C72 C122 Ir1 -179.8(3) . . . . ?
C62 C72 C122 Ir1 3.8(4) . . . . ?
C123 Ir1 C122 C112 -91.7(3) . . . . ?
N13 Ir1 C122 C112 -11.5(4) . . . . ?
N12 Ir1 C122 C112 173.5(4) . . . . ?
N11 Ir1 C122 C112 84.6(3) . . . . ?
C123 Ir1 C122 C72 90.3(3) . . . . ?
N13 Ir1 C122 C72 170.5(3) . . . . ?
N12 Ir1 C122 C72 -4.5(3) . . . . ?
N11 Ir1 C122 C72 -93.4(3) . . . . ?
C123 Ir1 N13 C23 179.6(3) . . . . ?
C122 Ir1 N13 C23 89.3(3) . . . . ?
C121 Ir1 N13 C23 -84.3(3) . . . . ?
N11 Ir1 N13 C23 -6.1(3) . . . . ?
C123 Ir1 N13 C63 -3.6(3) . . . . ?
C122 Ir1 N13 C63 -93.9(3) . . . . ?
C121 Ir1 N13 C63 92.5(3) . . . . ?
N11 Ir1 N13 C63 170.7(3) . . . . ?
C63 N13 C23 C33 -1.0(6) . . . . ?
Ir1 N13 C23 C33 175.7(3) . . . . ?
N13 C23 C33 C43 -1.0(6) . . . . ?
C23 C33 C43 C53 2.3(7) . . . . ?
C33 C43 C53 C63 -1.7(7) . . . . ?
C23 N13 C63 C53 1.6(5) . . . . ?
Ir1 N13 C63 C53 -175.4(3) . . . . ?
C23 N13 C63 C73 -179.7(3) . . . . ?
Ir1 N13 C63 C73 3.3(4) . . . . ?
C43 C53 C63 N13 -0.3(6) . . . . ?
C43 C53 C63 C73 -178.7(4) . . . . ?
N13 C63 C73 C83 177.6(4) . . . . ?
C53 C63 C73 C83 -3.9(7) . . . . ?
N13 C63 C73 C123 -0.5(5) . . . . ?
C53 C63 C73 C123 178.0(4) . . . . ?
C123 C73 C83 C93 0.2(7) . . . . ?
C63 C73 C83 C93 -177.7(4) . . . . ?
C73 C83 C93 C103 -0.9(7) . . . . ?
C83 C93 C103 C113 0.4(7) . . . . ?
C93 C103 C113 C123 0.8(7) . . . . ?
C103 C113 C123 C73 -1.4(6) . . . . ?
C103 C113 C123 Ir1 -179.7(3) . . . . ?
C83 C73 C123 C113 0.9(6) . . . . ?
C63 C73 C123 C113 179.1(4) . . . . ?
C83 C73 C123 Ir1 179.4(3) . . . . ?
C63 C73 C123 Ir1 -2.4(5) . . . . ?
N13 Ir1 C123 C113 -178.5(4) . . . . ?
N12 Ir1 C123 C113 -1.9(4) . . . . ?
C122 Ir1 C123 C113 -81.0(4) . . . . ?
C121 Ir1 C123 C113 95.1(4) . . . . ?
N13 Ir1 C123 C73 3.2(3) . . . . ?
N12 Ir1 C123 C73 179.8(3) . . . . ?
C122 Ir1 C123 C73 100.7(3) . . . . ?
C121 Ir1 C123 C73 -83.2(3) . . . . ?
N16 Ir2 N14 C24 -92.4(3) . . . . ?
N15 Ir2 N14 C24 80.4(3) . . . . ?
C124 Ir2 N14 C24 176.6(3) . . . . ?
C125 Ir2 N14 C24 0.7(3) . . . . ?
N16 Ir2 N14 C64 92.9(3) . . . . ?
N15 Ir2 N14 C64 -94.3(3) . . . . ?
C124 Ir2 N14 C64 1.9(3) . . . . ?
C125 Ir2 N14 C64 -173.9(3) . . . . ?
C64 N14 C24 C34 -1.3(6) . . . . ?
Ir2 N14 C24 C34 -175.7(3) . . . . ?
N14 C24 C34 C44 0.8(6) . . . . ?
C24 C34 C44 C54 -0.3(6) . . . . ?
C34 C44 C54 C64 0.3(6) . . . . ?
C24 N14 C64 C54 1.2(5) . . . . ?
Ir2 N14 C64 C54 176.2(3) . . . . ?
C24 N14 C64 C74 -179.0(3) . . . . ?
Ir2 N14 C64 C74 -4.0(4) . . . . ?
C44 C54 C64 N14 -0.7(6) . . . . ?
C44 C54 C64 C74 179.5(4) . . . . ?
N14 C64 C74 C84 -177.1(4) . . . . ?
C54 C64 C74 C84 2.7(7) . . . . ?
N14 C64 C74 C124 4.5(5) . . . . ?
C54 C64 C74 C124 -175.7(4) . . . . ?
C124 C74 C84 C94 0.9(7) . . . . ?
C64 C74 C84 C94 -177.5(4) . . . . ?
C74 C84 C94 C104 1.4(7) . . . . ?
C84 C94 C104 C114 -1.3(7) . . . . ?
C84 C94 C104 C134 -179.9(5) . . . . ?
C94 C104 C114 C124 -1.1(6) . . . . ?
C134 C104 C114 C124 177.5(4) . . . . ?
C104 C114 C124 C74 3.2(6) . . . . ?
C104 C114 C124 Ir2 -178.9(3) . . . . ?
C84 C74 C124 C114 -3.1(6) . . . . ?
C64 C74 C124 C114 175.4(3) . . . . ?
C84 C74 C124 Ir2 178.7(3) . . . . ?
C64 C74 C124 Ir2 -2.8(4) . . . . ?
C126 Ir2 C124 C114 4.9(4) . . . . ?
N16 Ir2 C124 C114 85.5(4) . . . . ?
N15 Ir2 C124 C114 -89.5(3) . . . . ?
N14 Ir2 C124 C114 -177.4(4) . . . . ?
C126 Ir2 C124 C74 -177.1(3) . . . . ?
N16 Ir2 C124 C74 -96.6(3) . . . . ?
N15 Ir2 C124 C74 88.5(3) . . . . ?
N14 Ir2 C124 C74 0.5(3) . . . . ?
C126 Ir2 N15 C25 -91.2(3) . . . . ?
C124 Ir2 N15 C25 3.8(3) . . . . ?
C125 Ir2 N15 C25 179.9(3) . . . . ?
N14 Ir2 N15 C25 82.5(3) . . . . ?
C126 Ir2 N15 C65 85.2(3) . . . . ?
C124 Ir2 N15 C65 -179.8(3) . . . . ?
C125 Ir2 N15 C65 -3.7(3) . . . . ?
N14 Ir2 N15 C65 -101.1(3) . . . . ?
C65 N15 C25 C35 -1.3(6) . . . . ?
Ir2 N15 C25 C35 175.1(3) . . . . ?
N15 C25 C35 C45 -0.6(7) . . . . ?
C25 C35 C45 C55 1.4(7) . . . . ?
C35 C45 C55 C65 -0.3(7) . . . . ?
C25 N15 C65 C55 2.4(5) . . . . ?
Ir2 N15 C65 C55 -174.3(3) . . . . ?
C25 N15 C65 C75 -179.1(3) . . . . ?
Ir2 N15 C65 C75 4.2(4) . . . . ?
C45 C55 C65 N15 -1.6(6) . . . . ?
C45 C55 C65 C75 180.0(4) . . . . ?
N15 C65 C75 C85 179.1(3) . . . . ?
C55 C65 C75 C85 -2.4(6) . . . . ?
N15 C65 C75 C125 -2.2(5) . . . . ?
C55 C65 C75 C125 176.3(4) . . . . ?
C125 C75 C85 C95 -0.7(6) . . . . ?
C65 C75 C85 C95 177.9(4) . . . . ?
C75 C85 C95 C105 1.0(6) . . . . ?
C85 C95 C105 C115 0.3(6) . . . . ?
C95 C105 C115 C125 -1.8(6) . . . . ?
C105 C115 C125 C75 2.0(5) . . . . ?
C105 C115 C125 Ir2 -176.3(3) . . . . ?
C85 C75 C125 C115 -0.8(5) . . . . ?
C65 C75 C125 C115 -179.5(3) . . . . ?
C85 C75 C125 Ir2 177.9(3) . . . . ?
C65 C75 C125 Ir2 -0.9(4) . . . . ?
C126 Ir2 C125 C115 86.7(3) . . . . ?
N16 Ir2 C125 C115 6.4(3) . . . . ?
N15 Ir2 C125 C115 -179.2(3) . . . . ?
N14 Ir2 C125 C115 -91.4(3) . . . . ?
C126 Ir2 C125 C75 -91.7(3) . . . . ?
N16 Ir2 C125 C75 -172.0(3) . . . . ?
N15 Ir2 C125 C75 2.4(2) . . . . ?
N14 Ir2 C125 C75 90.2(3) . . . . ?
C126 Ir2 N16 C26 -176.4(3) . . . . ?
C124 Ir2 N16 C26 89.4(3) . . . . ?
C125 Ir2 N16 C26 -87.2(3) . . . . ?
N14 Ir2 N16 C26 10.3(3) . . . . ?
C126 Ir2 N16 C66 -2.7(3) . . . . ?
C124 Ir2 N16 C66 -96.9(3) . . . . ?
C125 Ir2 N16 C66 86.6(3) . . . . ?
N14 Ir2 N16 C66 -176.0(3) . . . . ?
C66 N16 C26 C36 -0.1(6) . . . . ?
Ir2 N16 C26 C36 173.5(3) . . . . ?
N16 C26 C36 C46 0.0(6) . . . . ?
C26 C36 C46 C56 0.2(6) . . . . ?
C36 C46 C56 C66 -0.4(7) . . . . ?
C26 N16 C66 C56 -0.1(5) . . . . ?
Ir2 N16 C66 C56 -174.2(3) . . . . ?
C26 N16 C66 C76 177.4(3) . . . . ?
Ir2 N16 C66 C76 3.3(4) . . . . ?
C46 C56 C66 N16 0.3(6) . . . . ?
C46 C56 C66 C76 -176.8(4) . . . . ?
N16 C66 C76 C86 177.6(4) . . . . ?
C56 C66 C76 C86 -5.1(7) . . . . ?
N16 C66 C76 C126 -2.0(5) . . . . ?
C56 C66 C76 C126 175.3(4) . . . . ?
C126 C76 C86 C96 1.4(7) . . . . ?
C66 C76 C86 C96 -178.2(5) . . . . ?
C76 C86 C96 C106 -0.9(8) . . . . ?
C86 C96 C106 C116 -0.1(8) . . . . ?
C96 C106 C116 C126 0.6(7) . . . . ?
C106 C116 C126 C76 -0.1(6) . . . . ?
C106 C116 C126 Ir2 178.7(3) . . . . ?
C86 C76 C126 C116 -0.9(6) . . . . ?
C66 C76 C126 C116 178.8(4) . . . . ?
C86 C76 C126 Ir2 -179.8(3) . . . . ?
C66 C76 C126 Ir2 -0.2(5) . . . . ?
N16 Ir2 C126 C116 -177.3(4) . . . . ?
N15 Ir2 C126 C116 10.6(4) . . . . ?
C124 Ir2 C126 C116 -85.7(4) . . . . ?
C125 Ir2 C126 C116 90.4(4) . . . . ?
N16 Ir2 C126 C76 1.5(3) . . . . ?
N15 Ir2 C126 C76 -170.6(3) . . . . ?
C124 Ir2 C126 C76 93.2(3) . . . . ?
C125 Ir2 C126 C76 -90.8(3) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 -0.002 630.5 214.9
2 0.500 0.500 -0.008 630.5 214.9
3 0.500 0.176 0.250 124.5 39.3
4 1.000 0.676 0.250 124.5 39.3
5 1.000 0.324 0.750 124.5 40.6
6 0.500 0.824 0.750 124.5 40.6
