#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:22:39 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180259 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/45/7114570.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_7114570
loop_
_publ_author_name
'Pierre-Henri Lanoe'
'Chi Ming Tong'
'Ross W. Harrington'
'Michael R. Probert'
'William Clegg'
'J. A. Gareth Williams'
'Valery N. Kozhevnikov'
_publ_section_title
;
 Ditopic bis-terdentate cyclometallating ligands and their highly
 luminescent dinuclear iridium(III) complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              6831
_journal_paper_doi               10.1039/C4CC01808G
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C62 H56 Cl2 F4 Ir2 N6 O2,0.5 C6 H14'
_chemical_formula_sum            'C65 H63 Cl2 F4 Ir2 N6 O2'
_chemical_formula_weight         1491.51
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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-2014
_cell_angle_alpha                109.3560(14)
_cell_angle_beta                 95.0503(14)
_cell_angle_gamma                110.6702(15)
_cell_formula_units_Z            2
_cell_length_a                   13.2570(18)
_cell_length_b                   13.4173(18)
_cell_length_c                   18.794(3)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.20
_cell_volume                     2870.3(7)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  SHELXL-2013
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device_type  'Rigaku Saturn 724+ on kappa diffractometer'
_diffrn_measurement_method       'wide-frame ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.1735
_diffrn_reflns_av_unetI/netI     0.2046
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25834
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_min         1.144
_diffrn_source                   'Diamond beamline I19'
_exptl_absorpt_coefficient_mu    4.373
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1470
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.001
_refine_diff_density_max         2.404
_refine_diff_density_min         -5.918
_refine_diff_density_rms         0.437
_refine_ls_extinction_coef       0.0200(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.845
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     807
_refine_ls_number_reflns         13694
_refine_ls_number_restraints     439
_refine_ls_restrained_S_all      0.835
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0678
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1591P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1698
_refine_ls_wR_factor_ref         0.1848
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9776
_reflns_number_total             13694
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4cc01808g2.cif
_cod_data_source_block           nv1
_cod_database_code               7114570
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.845
_shelx_estimated_absorpt_t_max   0.996
_shelxl_version_number           2014-1
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.52218(2) 0.16763(2) 0.31592(2) 0.01833(12) Uani 1 1 d . . . . .
Ir2 Ir 0.85967(2) 0.61796(2) 0.32491(2) 0.01862(12) Uani 1 1 d . . . . .
Cl1 Cl 0.37178(16) 0.23506(14) 0.32373(9) 0.0251(4) Uani 1 1 d . . . . .
Cl2 Cl 1.00244(17) 0.53938(14) 0.31033(9) 0.0248(4) Uani 1 1 d . . . . .
N1 N 0.4186(5) 0.0203(4) 0.3256(3) 0.0211(12) Uani 1 1 d . . . . .
N2 N 0.6033(5) 0.2787(4) 0.2672(3) 0.0173(11) Uani 1 1 d . . . . .
N3 N 0.7379(5) 0.4544(4) 0.2707(3) 0.0180(11) Uani 1 1 d . . . . .
N4 N 0.9714(5) 0.7784(4) 0.3409(3) 0.0231(12) Uani 1 1 d . . . . .
C1 C 0.4091(6) 0.0039(6) 0.3917(4) 0.0264(15) Uani 1 1 d . . . . .
H1 H 0.4560 0.0642 0.4391 0.032 Uiso 1 1 calc R U . . .
C2 C 0.3337(7) -0.0970(6) 0.3943(4) 0.0287(15) Uani 1 1 d . . . . .
H2 H 0.3280 -0.1044 0.4425 0.034 Uiso 1 1 calc R U . . .
C3 C 0.2662(7) -0.1876(6) 0.3247(4) 0.0316(17) Uani 1 1 d . . . . .
H3 H 0.2137 -0.2577 0.3244 0.038 Uiso 1 1 calc R U . . .
C4 C 0.2786(6) -0.1717(5) 0.2561(4) 0.0240(14) Uani 1 1 d . . . . .
H4 H 0.2349 -0.2328 0.2081 0.029 Uiso 1 1 calc R U . . .
C5 C 0.3528(6) -0.0694(5) 0.2558(4) 0.0214(13) Uani 1 1 d . . . . .
C6 C 0.3741(6) -0.0409(6) 0.1880(4) 0.0253(14) Uani 1 1 d . . . . .
C7 C 0.3258(6) -0.1040(5) 0.1103(4) 0.0258(14) Uani 1 1 d . . . . .
C8 C 0.3536(6) -0.0627(5) 0.0526(3) 0.0224(13) Uani 1 1 d . . . . .
C9 C 0.4317(6) 0.0493(6) 0.0750(4) 0.0226(14) Uani 1 1 d . . . . .
C10 C 0.4878(6) 0.1190(5) 0.1523(3) 0.0218(13) Uani 1 1 d . . . . .
C11 C 0.4563(6) 0.0709(5) 0.2080(3) 0.0199(13) Uani 1 1 d . . . . .
C12 C 0.5722(6) 0.2363(5) 0.1869(3) 0.0198(13) Uani 1 1 d . . . . .
C13 C 0.6234(6) 0.3049(5) 0.1478(3) 0.0234(14) Uani 1 1 d . . . . .
H13 H 0.6023 0.2771 0.0929 0.028 Uiso 1 1 calc R U . . .
C14 C 0.7058(6) 0.4146(5) 0.1904(3) 0.0250(15) Uani 1 1 d . . . . .
C15 C 0.6845(5) 0.3849(5) 0.3047(4) 0.0194(13) Uani 1 1 d . . . . .
H15 H 0.7057 0.4127 0.3596 0.023 Uiso 1 1 calc R U . . .
C16 C 0.8448(6) 0.6027(5) 0.2178(3) 0.0250(14) Uani 1 1 d . . . . .
C17 C 0.7686(6) 0.4980(5) 0.1594(3) 0.0227(14) Uani 1 1 d . . . . .
C18 C 0.7662(7) 0.4885(5) 0.0828(4) 0.0283(16) Uani 1 1 d . . . . .
C19 C 0.8363(7) 0.5768(6) 0.0649(4) 0.0335(17) Uani 1 1 d . . . . .
C20 C 0.9096(7) 0.6801(6) 0.1257(4) 0.0340(17) Uani 1 1 d . . . . .
C21 C 0.9164(6) 0.6966(6) 0.2032(4) 0.0239(14) Uani 1 1 d . . . . .
C22 C 0.9873(6) 0.7956(6) 0.2726(4) 0.0257(15) Uani 1 1 d . . . . .
C23 C 1.0623(7) 0.9017(6) 0.2763(4) 0.0288(16) Uani 1 1 d . . . . .
H23 H 1.0736 0.9133 0.2299 0.035 Uiso 1 1 calc R U . . .
C24 C 1.1203(7) 0.9902(6) 0.3475(4) 0.0323(17) Uani 1 1 d . . . . .
H24 H 1.1727 1.0620 0.3502 0.039 Uiso 1 1 calc R U . . .
C25 C 1.1016(6) 0.9738(6) 0.4147(4) 0.0286(15) Uani 1 1 d . . . . .
H25 H 1.1387 1.0347 0.4640 0.034 Uiso 1 1 calc R U . . .
C26 C 1.0280(6) 0.8670(5) 0.4088(4) 0.0272(15) Uani 1 1 d . . . . .
H26 H 1.0168 0.8556 0.4552 0.033 Uiso 1 1 calc R U . . .
F1 F 0.2443(4) -0.2139(3) 0.0857(2) 0.0345(10) Uani 1 1 d . . . . .
F2 F 0.4541(4) 0.0902(3) 0.0188(2) 0.0265(9) Uani 1 1 d . . . . .
F3 F 0.6933(4) 0.3910(3) 0.0238(2) 0.0349(10) Uani 1 1 d . . . . .
F4 F 0.9757(4) 0.7631(4) 0.1051(2) 0.0449(12) Uani 1 1 d . . . . .
O1 O 0.3086(4) -0.1327(4) -0.0243(2) 0.0287(10) Uani 1 1 d D U . . .
C27 C 0.1949(11) -0.1619(18) -0.0575(8) 0.044(4) Uani 0.516(18) 1 d D U P A 1
H27A H 0.1636 -0.1152 -0.0211 0.052 Uiso 0.516(18) 1 d R U P A 1
H27B H 0.1512 -0.2445 -0.0686 0.052 Uiso 0.516(18) 1 d R U P A 1
C28 C 0.1905(11) -0.1445(14) -0.1317(7) 0.034(3) Uani 0.516(18) 1 d D U P A 1
H28A H 0.2262 -0.1891 -0.1651 0.041 Uiso 0.516(18) 1 calc R U P A 1
H28B H 0.2326 -0.0617 -0.1208 0.041 Uiso 0.516(18) 1 calc R U P A 1
C29 C 0.0685(7) -0.1840(7) -0.1759(4) 0.0395(18) Uani 1 1 d D U . . .
H29A H 0.0700 -0.1722 -0.2251 0.047 Uiso 0.516(18) 1 d R U P A 1
H29B H 0.0274 -0.2677 -0.1889 0.047 Uiso 0.516(18) 1 d R U P A 1
H29C H 0.0135 -0.2573 -0.2165 0.047 Uiso 0.484(18) 1 d R U P A 2
H29D H 0.1129 -0.1373 -0.2022 0.047 Uiso 0.484(18) 1 d R U P A 2
C30 C 0.0061(7) -0.1192(7) -0.1297(4) 0.0385(18) Uani 1 1 d D U . . .
H30A H -0.0176 -0.1515 -0.0907 0.046 Uiso 1 1 calc R U . . .
H30B H 0.0577 -0.0371 -0.1014 0.046 Uiso 1 1 calc R U . . .
C31 C -0.0951(7) -0.1246(7) -0.1783(4) 0.0389(18) Uani 1 1 d D U . . .
H31A H -0.0719 -0.0924 -0.2174 0.047 Uiso 1 1 calc R U . . .
H31B H -0.1474 -0.2065 -0.2063 0.047 Uiso 1 1 calc R U . . .
C32 C -0.1543(8) -0.0590(9) -0.1306(5) 0.051(2) Uani 1 1 d D U . . .
H32A H -0.2186 -0.0655 -0.1648 0.076 Uiso 1 1 calc R U . . .
H32B H -0.1036 0.0226 -0.1036 0.076 Uiso 1 1 calc R U . . .
H32C H -0.1792 -0.0916 -0.0925 0.076 Uiso 1 1 calc R U . . .
C27' C 0.2294(13) -0.1051(12) -0.0649(9) 0.035(4) Uani 0.484(18) 1 d D U P A 2
H27C H 0.2683 -0.0481 -0.0864 0.042 Uiso 0.484(18) 1 d R U P A 2
H27D H 0.1917 -0.0702 -0.0271 0.042 Uiso 0.484(18) 1 d R U P A 2
C28' C 0.1460(13) -0.2114(12) -0.1272(8) 0.036(4) Uani 0.484(18) 1 d D U P A 2
H28C H 0.1017 -0.2636 -0.1041 0.043 Uiso 0.484(18) 1 calc R U P A 2
H28D H 0.1841 -0.2519 -0.1612 0.043 Uiso 0.484(18) 1 calc R U P A 2
O2 O 0.8308(5) 0.5706(4) -0.0100(3) 0.0414(15) Uani 1 1 d D U . . .
C33 C 0.879(2) 0.499(2) -0.0580(10) 0.051(5) Uani 0.526(17) 1 d D U P B 1
H33A H 0.8249 0.4168 -0.0808 0.061 Uiso 0.526(17) 1 d R U P B 1
H33B H 0.9449 0.5043 -0.0256 0.061 Uiso 0.526(17) 1 d R U P B 1
C34 C 0.9108(14) 0.540(2) -0.1194(9) 0.051(5) Uani 0.526(17) 1 d D U P B 1
H34A H 0.9602 0.5051 -0.1431 0.062 Uiso 0.526(17) 1 calc R U P B 1
H34B H 0.9545 0.6250 -0.0950 0.062 Uiso 0.526(17) 1 calc R U P B 1
C35 C 0.8158(14) 0.5150(16) -0.1841(8) 0.034(3) Uani 0.526(17) 1 d D U P B 1
H35A H 0.8485 0.5414 -0.2235 0.041 Uiso 0.526(17) 1 calc R U P B 1
H35B H 0.7739 0.4301 -0.2094 0.041 Uiso 0.526(17) 1 calc R U P B 1
C36 C 0.7346(13) 0.5682(16) -0.1617(8) 0.037(3) Uani 0.526(17) 1 d D U P B 1
H36A H 0.7756 0.6524 -0.1314 0.045 Uiso 0.526(17) 1 calc R U P B 1
H36B H 0.6930 0.5342 -0.1283 0.045 Uiso 0.526(17) 1 calc R U P B 1
C37 C 0.6525(13) 0.5483(14) -0.2332(9) 0.028(3) Uani 0.526(17) 1 d D U P B 1
H37A H 0.6930 0.5900 -0.2636 0.033 Uiso 0.526(17) 1 calc R U P B 1
H37B H 0.6173 0.4648 -0.2666 0.033 Uiso 0.526(17) 1 calc R U P B 1
C38 C 0.5650(14) 0.5902(18) -0.2096(11) 0.044(4) Uani 0.526(17) 1 d D U P B 1
H38A H 0.5304 0.6026 -0.2524 0.066 Uiso 0.526(17) 1 calc R U P B 1
H38B H 0.5987 0.6630 -0.1640 0.066 Uiso 0.526(17) 1 calc R U P B 1
H38C H 0.5085 0.5322 -0.1972 0.066 Uiso 0.526(17) 1 calc R U P B 1
C33' C 0.837(2) 0.4667(14) -0.0662(10) 0.041(5) Uani 0.474(17) 1 d D U P B 2
H33C H 0.8750 0.4333 -0.0391 0.049 Uiso 0.474(17) 1 d R U P B 2
H33D H 0.7611 0.4079 -0.0936 0.049 Uiso 0.474(17) 1 d R U P B 2
C34' C 0.8960(15) 0.5013(15) -0.1232(9) 0.036(4) Uani 0.474(17) 1 d D U P B 2
H34C H 0.8918 0.4307 -0.1651 0.043 Uiso 0.474(17) 1 calc R U P B 2
H34D H 0.9752 0.5495 -0.0972 0.043 Uiso 0.474(17) 1 calc R U P B 2
C35' C 0.8514(13) 0.5688(16) -0.1600(11) 0.041(4) Uani 0.474(17) 1 d D U P B 2
H35C H 0.8719 0.6473 -0.1204 0.049 Uiso 0.474(17) 1 calc R U P B 2
H35D H 0.8884 0.5773 -0.2025 0.049 Uiso 0.474(17) 1 calc R U P B 2
C36' C 0.7277(13) 0.5138(14) -0.1921(12) 0.041(4) Uani 0.474(17) 1 d D U P B 2
H36C H 0.6905 0.4983 -0.1511 0.049 Uiso 0.474(17) 1 calc R U P B 2
H36D H 0.7079 0.4386 -0.2354 0.049 Uiso 0.474(17) 1 calc R U P B 2
C37' C 0.6835(14) 0.5877(14) -0.2214(12) 0.036(4) Uani 0.474(17) 1 d D U P B 2
H37C H 0.7071 0.6644 -0.1789 0.043 Uiso 0.474(17) 1 calc R U P B 2
H37D H 0.7179 0.5996 -0.2642 0.043 Uiso 0.474(17) 1 calc R U P B 2
C38' C 0.5606(14) 0.5376(17) -0.2495(12) 0.045(5) Uani 0.474(17) 1 d D U P B 2
H38D H 0.5409 0.5768 -0.2805 0.068 Uiso 0.474(17) 1 calc R U P B 2
H38E H 0.5263 0.5481 -0.2050 0.068 Uiso 0.474(17) 1 calc R U P B 2
H38F H 0.5339 0.4549 -0.2814 0.068 Uiso 0.474(17) 1 calc R U P B 2
N5 N 0.6033(5) 0.2762(4) 0.4356(3) 0.0247(12) Uani 1 1 d . . . . .
C39 C 0.5784(6) 0.3599(5) 0.4831(3) 0.0264(15) Uani 1 1 d . . . . .
H39 H 0.5173 0.3724 0.4635 0.032 Uiso 1 1 calc R U . . .
C40 C 0.6376(7) 0.4288(6) 0.5591(4) 0.0370(19) Uani 1 1 d . . . . .
H40 H 0.6176 0.4868 0.5912 0.044 Uiso 1 1 calc R U . . .
C41 C 0.7274(7) 0.4099(6) 0.5865(4) 0.040(2) Uani 1 1 d . . . . .
H41 H 0.7694 0.4550 0.6384 0.048 Uiso 1 1 calc R U . . .
C42 C 0.7556(7) 0.3257(6) 0.5386(4) 0.0365(19) Uani 1 1 d . . . . .
H42 H 0.8170 0.3133 0.5575 0.044 Uiso 1 1 calc R U . . .
C43 C 0.6936(6) 0.2584(5) 0.4617(4) 0.0267(15) Uani 1 1 d . . . . .
C44 C 0.7172(6) 0.1709(6) 0.4034(4) 0.0304(16) Uani 1 1 d . . . . .
C45 C 0.6496(6) 0.1211(6) 0.3276(4) 0.0286(16) Uani 1 1 d . . . . .
C46 C 0.6773(7) 0.0434(6) 0.2705(5) 0.0306(16) Uani 1 1 d . . . . .
H46 H 0.6345 0.0100 0.2188 0.037 Uiso 1 1 calc R U . . .
C47 C 0.7639(7) 0.0134(7) 0.2859(6) 0.0380(19) Uani 1 1 d . . . . .
C48 C 0.8255(7) 0.0611(8) 0.3634(6) 0.051(3) Uani 1 1 d . . . . .
H48 H 0.8831 0.0388 0.3759 0.062 Uiso 1 1 calc R U . . .
C49 C 0.8030(8) 0.1392(7) 0.4207(5) 0.043(2) Uani 1 1 d . . . . .
H49 H 0.8459 0.1719 0.4723 0.052 Uiso 1 1 calc R U . . .
C50 C 0.7911(9) -0.0713(8) 0.2241(6) 0.054(3) Uani 1 1 d . . . . .
H50A H 0.8697 -0.0366 0.2241 0.081 Uiso 1 1 calc R U . . .
H50B H 0.7456 -0.0911 0.1734 0.081 Uiso 1 1 calc R U . . .
H50C H 0.7757 -0.1415 0.2346 0.081 Uiso 1 1 calc R U . . .
N6 N 0.8726(5) 0.6380(4) 0.4447(3) 0.0246(12) Uani 1 1 d . . . . .
C51 C 0.9410(6) 0.6128(5) 0.4858(4) 0.0257(15) Uani 1 1 d . . . . .
H51 H 0.9867 0.5794 0.4601 0.031 Uiso 1 1 calc R U . . .
C52 C 0.9487(7) 0.6329(6) 0.5646(4) 0.0331(17) Uani 1 1 d . . . . .
H52 H 0.9990 0.6149 0.5920 0.040 Uiso 1 1 calc R U . . .
C53 C 0.8806(9) 0.6797(6) 0.6008(4) 0.045(2) Uani 1 1 d . . . . .
H53 H 0.8831 0.6947 0.6541 0.054 Uiso 1 1 calc R U . . .
C54 C 0.8081(7) 0.7049(6) 0.5588(4) 0.0337(18) Uani 1 1 d . . . . .
H54 H 0.7597 0.7357 0.5830 0.040 Uiso 1 1 calc R U . . .
C55 C 0.8065(7) 0.6849(5) 0.4808(4) 0.0289(16) Uani 1 1 d . . . . .
C56 C 0.7342(7) 0.7099(5) 0.4302(4) 0.0270(15) Uani 1 1 d . . . . .
C57 C 0.7467(6) 0.6831(5) 0.3527(4) 0.0249(14) Uani 1 1 d . . . . .
C58 C 0.6785(7) 0.7040(6) 0.3026(5) 0.0382(19) Uani 1 1 d . . . . .
H58 H 0.6843 0.6864 0.2503 0.046 Uiso 1 1 calc R U . . .
C59 C 0.6022(8) 0.7502(7) 0.3283(6) 0.044(2) Uani 1 1 d . . . . .
C60 C 0.5959(7) 0.7784(7) 0.4059(6) 0.043(2) Uani 1 1 d . . . . .
H60 H 0.5461 0.8119 0.4242 0.051 Uiso 1 1 calc R U . . .
C61 C 0.6609(7) 0.7585(6) 0.4564(5) 0.0392(18) Uani 1 1 d . . . . .
H61 H 0.6556 0.7779 0.5089 0.047 Uiso 1 1 calc R U . . .
C62 C 0.5267(9) 0.7699(10) 0.2731(7) 0.061(3) Uani 1 1 d . . . . .
H62A H 0.4494 0.7311 0.2745 0.091 Uiso 1 1 calc R U . . .
H62B H 0.5359 0.7383 0.2202 0.091 Uiso 1 1 calc R U . . .
H62C H 0.5464 0.8530 0.2891 0.091 Uiso 1 1 calc R U . . .
C63 C 0.4631(10) 0.4621(8) 0.0197(7) 0.090(4) Uani 1 1 d D U . . .
H63A H 0.5112 0.4667 0.0651 0.108 Uiso 1 1 calc R U . . .
H63B H 0.4099 0.4949 0.0388 0.108 Uiso 1 1 calc R U . . .
C64 C 0.3979(13) 0.3337(10) -0.0344(9) 0.098(4) Uani 1 1 d D U . . .
H64A H 0.4519 0.3002 -0.0504 0.118 Uiso 1 1 calc R U . . .
H64B H 0.3551 0.3301 -0.0818 0.118 Uiso 1 1 calc R U . . .
C65 C 0.3153(16) 0.2551(16) -0.0001(11) 0.153(8) Uani 1 1 d D U . . .
H65A H 0.2803 0.1753 -0.0385 0.230 Uiso 1 1 calc R U . . .
H65B H 0.2580 0.2838 0.0128 0.230 Uiso 1 1 calc R U . . .
H65C H 0.3561 0.2572 0.0469 0.230 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0029 0.0015 '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 0.0057 0.0031 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0101 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0165 0.0096 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1182 0.1501 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4833 7.6261 '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
Cl1 Ir1 N1 88.71(17) .
Cl1 Ir1 N2 92.24(16) .
Cl1 Ir1 C11 90.5(2) .
Cl1 Ir1 N5 91.92(17) .
Cl1 Ir1 C45 171.1(2) .
N1 Ir1 N2 160.3(2) .
N1 Ir1 C11 80.1(2) .
N1 Ir1 N5 101.13(19) .
N1 Ir1 C45 89.8(2) .
N2 Ir1 C11 80.2(2) .
N2 Ir1 N5 98.46(19) .
N2 Ir1 C45 92.1(2) .
C11 Ir1 N5 177.3(3) .
C11 Ir1 C45 98.0(3) .
N5 Ir1 C45 79.7(3) .
Cl2 Ir2 N3 90.27(16) .
Cl2 Ir2 N4 91.70(17) .
Cl2 Ir2 C16 89.2(2) .
Cl2 Ir2 N6 92.71(16) .
Cl2 Ir2 C57 171.6(2) .
N3 Ir2 N4 160.2(2) .
N3 Ir2 C16 79.7(2) .
N3 Ir2 N6 100.6(2) .
N3 Ir2 C57 91.1(2) .
N4 Ir2 C16 80.6(3) .
N4 Ir2 N6 99.0(2) .
N4 Ir2 C57 89.8(2) .
C16 Ir2 N6 178.0(2) .
C16 Ir2 C57 99.1(3) .
N6 Ir2 C57 78.9(3) .
Ir1 N1 C1 126.1(5) .
Ir1 N1 C5 115.2(4) .
C1 N1 C5 118.6(6) .
Ir1 N2 C12 115.2(4) .
Ir1 N2 C15 126.6(4) .
C12 N2 C15 118.2(5) .
Ir2 N3 C14 115.7(4) .
Ir2 N3 C15 126.7(4) .
C14 N3 C15 117.6(5) .
Ir2 N4 C22 114.8(4) .
Ir2 N4 C26 127.0(5) .
C22 N4 C26 118.2(6) .
N1 C1 H1 118.5 .
N1 C1 C2 123.1(6) .
H1 C1 C2 118.5 .
C1 C2 H2 120.5 .
C1 C2 C3 118.9(6) .
H2 C2 C3 120.5 .
C2 C3 H3 121.1 .
C2 C3 C4 117.9(7) .
H3 C3 C4 121.1 .
C3 C4 H4 119.2 .
C3 C4 C5 121.6(6) .
H4 C4 C5 119.2 .
N1 C5 C4 119.8(6) .
N1 C5 C6 112.8(5) .
C4 C5 C6 127.3(6) .
C5 C6 C7 130.7(6) .
C5 C6 C11 112.9(5) .
C7 C6 C11 116.3(6) .
C6 C7 C8 123.7(6) .
C6 C7 F1 120.2(6) .
C8 C7 F1 116.1(5) .
C7 C8 C9 118.1(5) .
C7 C8 O1 120.9(6) .
C9 C8 O1 120.9(6) .
C8 C9 C10 122.3(5) .
C8 C9 F2 117.5(5) .
C10 C9 F2 120.1(6) .
C9 C10 C11 116.5(6) .
C9 C10 C12 130.6(5) .
C11 C10 C12 113.0(5) .
Ir1 C11 C6 118.8(4) .
Ir1 C11 C10 118.1(4) .
C6 C11 C10 122.9(5) .
N2 C12 C10 113.4(5) .
N2 C12 C13 119.8(5) .
C10 C12 C13 126.8(5) .
C12 C13 H13 120.5 .
C12 C13 C14 119.0(5) .
H13 C13 C14 120.5 .
N3 C14 C13 120.4(5) .
N3 C14 C17 113.0(5) .
C13 C14 C17 126.5(5) .
N2 C15 N3 125.1(6) .
N2 C15 H15 117.5 .
N3 C15 H15 117.5 .
Ir2 C16 C17 118.9(4) .
Ir2 C16 C21 117.2(5) .
C17 C16 C21 123.9(6) .
C14 C17 C16 112.7(5) .
C14 C17 C18 130.6(6) .
C16 C17 C18 116.7(6) .
C17 C18 C19 122.0(6) .
C17 C18 F3 119.7(6) .
C19 C18 F3 118.3(6) .
C18 C19 C20 118.8(6) .
C18 C19 O2 122.4(6) .
C20 C19 O2 118.6(6) .
C19 C20 C21 122.7(6) .
C19 C20 F4 116.4(6) .
C21 C20 F4 120.9(6) .
C16 C21 C20 115.9(6) .
C16 C21 C22 114.0(6) .
C20 C21 C22 130.1(6) .
N4 C22 C21 113.2(6) .
N4 C22 C23 119.9(6) .
C21 C22 C23 126.8(6) .
C22 C23 H23 120.0 .
C22 C23 C24 120.0(7) .
H23 C23 C24 120.0 .
C23 C24 H24 120.1 .
C23 C24 C25 119.7(7) .
H24 C24 C25 120.1 .
C24 C25 H25 120.7 .
C24 C25 C26 118.7(6) .
H25 C25 C26 120.7 .
N4 C26 C25 123.4(6) .
N4 C26 H26 118.3 .
C25 C26 H26 118.3 .
C8 O1 C27 119.8(8) .
C8 O1 C27' 115.9(7) .
O1 C27 H27A 111.2 .
O1 C27 H27B 108.5 .
O1 C27 C28 108.0(10) .
H27A C27 H27B 108.4 .
H27A C27 C28 111.8 .
H27B C27 C28 108.9 .
C27 C28 H28A 109.2 .
C27 C28 H28B 109.2 .
C27 C28 C29 111.9(10) .
H28A C28 H28B 107.9 .
H28A C28 C29 109.2 .
H28B C28 C29 109.2 .
C28 C29 H29A 108.7 .
C28 C29 H29B 109.1 .
C28 C29 C30 113.5(8) .
H29A C29 H29B 107.8 .
H29A C29 C30 108.9 .
H29B C29 C30 108.7 .
H29C C29 H29D 107.6 .
H29C C29 C30 108.4 .
H29C C29 C28' 108.9 .
H29D C29 C30 108.9 .
H29D C29 C28' 108.4 .
C30 C29 C28' 114.4(8) .
C29 C30 H30A 108.6 .
C29 C30 H30B 108.6 .
C29 C30 C31 114.6(6) .
H30A C30 H30B 107.6 .
H30A C30 C31 108.6 .
H30B C30 C31 108.6 .
C30 C31 H31A 109.0 .
C30 C31 H31B 109.0 .
C30 C31 C32 113.1(6) .
H31A C31 H31B 107.8 .
H31A C31 C32 109.0 .
H31B C31 C32 109.0 .
C31 C32 H32A 109.5 .
C31 C32 H32B 109.5 .
C31 C32 H32C 109.5 .
H32A C32 H32B 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
O1 C27' H27C 110.5 .
O1 C27' H27D 108.5 .
O1 C27' C28' 110.1(10) .
H27C C27' H27D 108.1 .
H27C C27' C28' 110.4 .
H27D C27' C28' 109.2 .
C29 C28' C27' 111.4(10) .
C29 C28' H28C 109.3 .
C29 C28' H28D 109.3 .
C27' C28' H28C 109.3 .
C27' C28' H28D 109.3 .
H28C C28' H28D 108.0 .
C19 O2 C33 116.7(8) .
C19 O2 C33' 115.8(8) .
O2 C33 H33A 110.5 .
O2 C33 H33B 109.2 .
O2 C33 C34 108.9(14) .
H33A C33 H33B 108.1 .
H33A C33 C34 110.6 .
H33B C33 C34 109.5 .
C33 C34 H34A 108.3 .
C33 C34 H34B 108.3 .
C33 C34 C35 116.0(15) .
H34A C34 H34B 107.4 .
H34A C34 C35 108.3 .
H34B C34 C35 108.3 .
C34 C35 H35A 108.0 .
C34 C35 H35B 108.0 .
C34 C35 C36 117.3(13) .
H35A C35 H35B 107.2 .
H35A C35 C36 108.0 .
H35B C35 C36 108.0 .
C35 C36 H36A 109.3 .
C35 C36 H36B 109.3 .
C35 C36 C37 111.7(11) .
H36A C36 H36B 107.9 .
H36A C36 C37 109.3 .
H36B C36 C37 109.3 .
C36 C37 H37A 109.5 .
C36 C37 H37B 109.5 .
C36 C37 C38 110.8(12) .
H37A C37 H37B 108.1 .
H37A C37 C38 109.5 .
H37B C37 C38 109.5 .
C37 C38 H38A 109.5 .
C37 C38 H38B 109.5 .
C37 C38 H38C 109.5 .
H38A C38 H38B 109.5 .
H38A C38 H38C 109.5 .
H38B C38 H38C 109.5 .
O2 C33' H33C 110.5 .
O2 C33' H33D 109.4 .
O2 C33' C34' 107.8(12) .
H33C C33' H33D 108.4 .
H33C C33' C34' 111.7 .
H33D C33' C34' 109.1 .
C33' C34' H34C 108.5 .
C33' C34' H34D 108.5 .
C33' C34' C35' 115.0(14) .
H34C C34' H34D 107.5 .
H34C C34' C35' 108.5 .
H34D C34' C35' 108.5 .
C34' C35' H35C 108.6 .
C34' C35' H35D 108.6 .
C34' C35' C36' 114.7(13) .
H35C C35' H35D 107.6 .
H35C C35' C36' 108.6 .
H35D C35' C36' 108.6 .
C35' C36' H36C 108.8 .
C35' C36' H36D 108.8 .
C35' C36' C37' 113.9(12) .
H36C C36' H36D 107.7 .
H36C C36' C37' 108.8 .
H36D C36' C37' 108.8 .
C36' C37' H37C 108.6 .
C36' C37' H37D 108.6 .
C36' C37' C38' 114.7(13) .
H37C C37' H37D 107.6 .
H37C C37' C38' 108.6 .
H37D C37' C38' 108.6 .
C37' C38' H38D 109.5 .
C37' C38' H38E 109.5 .
C37' C38' H38F 109.5 .
H38D C38' H38E 109.5 .
H38D C38' H38F 109.5 .
H38E C38' H38F 109.5 .
Ir1 N5 C39 127.0(5) .
Ir1 N5 C43 113.3(4) .
C39 N5 C43 119.6(6) .
N5 C39 H39 118.4 .
N5 C39 C40 123.2(7) .
H39 C39 C40 118.4 .
C39 C40 H40 121.2 .
C39 C40 C41 117.6(7) .
H40 C40 C41 121.2 .
C40 C41 H41 119.9 .
C40 C41 C42 120.3(7) .
H41 C41 C42 119.9 .
C41 C42 H42 119.9 .
C41 C42 C43 120.2(8) .
H42 C42 C43 119.9 .
N5 C43 C42 119.1(7) .
N5 C43 C44 114.7(6) .
C42 C43 C44 126.2(7) .
C43 C44 C45 116.5(6) .
C43 C44 C49 122.2(7) .
C45 C44 C49 121.3(8) .
Ir1 C45 C44 115.5(6) .
Ir1 C45 C46 128.0(5) .
C44 C45 C46 116.4(7) .
C45 C46 H46 118.4 .
C45 C46 C47 123.2(8) .
H46 C46 C47 118.4 .
C46 C47 C48 118.1(8) .
C46 C47 C50 122.3(8) .
C48 C47 C50 119.5(8) .
C47 C48 H48 119.7 .
C47 C48 C49 120.6(7) .
H48 C48 C49 119.7 .
C44 C49 C48 120.2(8) .
C44 C49 H49 119.9 .
C48 C49 H49 119.9 .
C47 C50 H50A 109.5 .
C47 C50 H50B 109.5 .
C47 C50 H50C 109.5 .
H50A C50 H50B 109.5 .
H50A C50 H50C 109.5 .
H50B C50 H50C 109.5 .
Ir2 N6 C51 126.6(5) .
Ir2 N6 C55 114.7(4) .
C51 N6 C55 118.6(5) .
N6 C51 H51 118.2 .
N6 C51 C52 123.7(7) .
H51 C51 C52 118.2 .
C51 C52 H52 121.3 .
C51 C52 C53 117.4(7) .
H52 C52 C53 121.3 .
C52 C53 H53 120.2 .
C52 C53 C54 119.6(6) .
H53 C53 C54 120.2 .
C53 C54 H54 120.1 .
C53 C54 C55 119.8(7) .
H54 C54 C55 120.1 .
N6 C55 C54 120.8(7) .
N6 C55 C56 114.3(5) .
C54 C55 C56 124.8(7) .
C55 C56 C57 115.4(6) .
C55 C56 C61 123.1(6) .
C57 C56 C61 121.5(7) .
Ir2 C57 C56 116.6(5) .
Ir2 C57 C58 126.3(6) .
C56 C57 C58 117.1(7) .
C57 C58 H58 119.2 .
C57 C58 C59 121.6(8) .
H58 C58 C59 119.2 .
C58 C59 C60 118.9(8) .
C58 C59 C62 121.2(9) .
C60 C59 C62 119.9(8) .
C59 C60 H60 119.5 .
C59 C60 C61 121.0(8) .
H60 C60 C61 119.5 .
C56 C61 C60 119.8(8) .
C56 C61 H61 120.1 .
C60 C61 H61 120.1 .
C59 C62 H62A 109.5 .
C59 C62 H62B 109.5 .
C59 C62 H62C 109.5 .
H62A C62 H62B 109.5 .
H62A C62 H62C 109.5 .
H62B C62 H62C 109.5 .
C63 C63 H63A 108.7 2_665
C63 C63 H63B 108.7 2_665
C63 C63 C64 114.1(13) 2_665
H63A C63 H63B 107.6 .
H63A C63 C64 108.7 .
H63B C63 C64 108.7 .
C63 C64 H64A 108.2 .
C63 C64 H64B 108.2 .
C63 C64 C65 116.4(14) .
H64A C64 H64B 107.3 .
H64A C64 C65 108.2 .
H64B C64 C65 108.2 .
C64 C65 H65A 109.5 .
C64 C65 H65B 109.5 .
C64 C65 H65C 109.5 .
H65A C65 H65B 109.5 .
H65A C65 H65C 109.5 .
H65B C65 H65C 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 Cl1 2.4601(18) .
Ir1 N1 2.047(5) .
Ir1 N2 2.041(5) .
Ir1 C11 1.925(6) .
Ir1 N5 2.153(5) .
Ir1 C45 2.015(8) .
Ir2 Cl2 2.4653(19) .
Ir2 N3 2.046(5) .
Ir2 N4 2.040(5) .
Ir2 C16 1.939(6) .
Ir2 N6 2.161(5) .
Ir2 C57 2.010(7) .
N1 C1 1.341(7) .
N1 C5 1.393(8) .
N2 C12 1.388(7) .
N2 C15 1.343(8) .
N3 C14 1.391(7) .
N3 C15 1.337(7) .
N4 C22 1.398(8) .
N4 C26 1.341(8) .
C1 H1 0.950 .
C1 C2 1.390(10) .
C2 H2 0.950 .
C2 C3 1.400(10) .
C3 H3 0.950 .
C3 C4 1.390(9) .
C4 H4 0.950 .
C4 C5 1.380(9) .
C5 C6 1.470(9) .
C6 C7 1.376(9) .
C6 C11 1.406(9) .
C7 C8 1.394(9) .
C7 F1 1.375(7) .
C8 C9 1.383(9) .
C8 O1 1.372(7) .
C9 C10 1.399(8) .
C9 F2 1.352(7) .
C10 C11 1.421(8) .
C10 C12 1.450(8) .
C12 C13 1.393(8) .
C13 H13 0.950 .
C13 C14 1.389(9) .
C14 C17 1.465(8) .
C15 H15 0.950 .
C16 C17 1.407(9) .
C16 C21 1.412(9) .
C17 C18 1.398(8) .
C18 C19 1.387(10) .
C18 F3 1.354(8) .
C19 C20 1.405(10) .
C19 O2 1.376(7) .
C20 C21 1.388(9) .
C20 F4 1.347(8) .
C21 C22 1.450(9) .
C22 C23 1.395(10) .
C23 H23 0.950 .
C23 C24 1.383(10) .
C24 H24 0.950 .
C24 C25 1.380(10) .
C25 H25 0.950 .
C25 C26 1.381(10) .
C26 H26 0.950 .
O1 C27 1.439(13) .
O1 C27' 1.463(12) .
C27 H27A 0.990 .
C27 H27B 0.990 .
C27 C28 1.488(14) .
C28 H28A 0.990 .
C28 H28B 0.990 .
C28 C29 1.566(13) .
C29 H29A 0.990 .
C29 H29B 0.990 .
C29 H29C 0.990 .
C29 H29D 0.990 .
C29 C30 1.525(10) .
C29 C28' 1.533(12) .
C30 H30A 0.990 .
C30 H30B 0.990 .
C30 C31 1.521(10) .
C31 H31A 0.990 .
C31 H31B 0.990 .
C31 C32 1.510(10) .
C32 H32A 0.980 .
C32 H32B 0.980 .
C32 H32C 0.980 .
C27' H27C 0.990 .
C27' H27D 0.990 .
C27' C28' 1.476(14) .
C28' H28C 0.990 .
C28' H28D 0.990 .
O2 C33 1.448(14) .
O2 C33' 1.478(14) .
C33 H33A 0.990 .
C33 H33B 0.990 .
C33 C34 1.474(15) .
C34 H34A 0.990 .
C34 H34B 0.990 .
C34 C35 1.528(15) .
C35 H35A 0.990 .
C35 H35B 0.990 .
C35 C36 1.507(15) .
C36 H36A 0.990 .
C36 H36B 0.990 .
C36 C37 1.536(14) .
C37 H37A 0.990 .
C37 H37B 0.990 .
C37 C38 1.498(15) .
C38 H38A 0.980 .
C38 H38B 0.980 .
C38 H38C 0.980 .
C33' H33C 0.990 .
C33' H33D 0.990 .
C33' C34' 1.482(15) .
C34' H34C 0.990 .
C34' H34D 0.990 .
C34' C35' 1.540(15) .
C35' H35C 0.990 .
C35' H35D 0.990 .
C35' C36' 1.508(15) .
C36' H36C 0.990 .
C36' H36D 0.990 .
C36' C37' 1.531(15) .
C37' H37C 0.990 .
C37' H37D 0.990 .
C37' C38' 1.491(16) .
C38' H38D 0.980 .
C38' H38E 0.980 .
C38' H38F 0.980 .
N5 C39 1.347(9) .
N5 C43 1.381(9) .
C39 H39 0.950 .
C39 C40 1.388(9) .
C40 H40 0.950 .
C40 C41 1.393(12) .
C41 H41 0.950 .
C41 C42 1.383(12) .
C42 H42 0.950 .
C42 C43 1.407(9) .
C43 C44 1.465(10) .
C44 C45 1.413(10) .
C44 C49 1.396(11) .
C45 C46 1.405(10) .
C46 H46 0.950 .
C46 C47 1.382(11) .
C47 C48 1.416(13) .
C47 C50 1.502(13) .
C48 H48 0.950 .
C48 C49 1.369(13) .
C49 H49 0.950 .
C50 H50A 0.980 .
C50 H50B 0.980 .
C50 H50C 0.980 .
N6 C51 1.342(9) .
N6 C55 1.355(9) .
C51 H51 0.950 .
C51 C52 1.402(9) .
C52 H52 0.950 .
C52 C53 1.378(12) .
C53 H53 0.950 .
C53 C54 1.392(13) .
C54 H54 0.950 .
C54 C55 1.396(9) .
C55 C56 1.487(10) .
C56 C57 1.421(9) .
C56 C61 1.389(11) .
C57 C58 1.408(10) .
C58 H58 0.950 .
C58 C59 1.404(12) .
C59 C60 1.399(13) .
C59 C62 1.527(13) .
C60 H60 0.950 .
C60 C61 1.379(12) .
C61 H61 0.950 .
C62 H62A 0.980 .
C62 H62B 0.980 .
C62 H62C 0.980 .
C63 C63 1.569(15) 2_665
C63 H63A 0.990 .
C63 H63B 0.990 .
C63 C64 1.543(13) .
C64 H64A 0.990 .
C64 H64B 0.990 .
C64 C65 1.579(14) .
C65 H65A 0.980 .
C65 H65B 0.980 .
C65 H65C 0.980 .
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
Ir1 N1 C1 C2 177.3(5) .
C5 N1 C1 C2 -2.3(11) .
N1 C1 C2 C3 1.8(12) .
C1 C2 C3 C4 0.1(11) .
C2 C3 C4 C5 -1.5(11) .
C3 C4 C5 N1 1.0(11) .
C3 C4 C5 C6 -179.9(7) .
Ir1 N1 C5 C4 -178.8(5) .
Ir1 N1 C5 C6 2.0(7) .
C1 N1 C5 C4 0.9(10) .
C1 N1 C5 C6 -178.4(6) .
N1 C5 C6 C7 -178.6(7) .
N1 C5 C6 C11 -0.1(9) .
C4 C5 C6 C7 2.2(13) .
C4 C5 C6 C11 -179.3(7) .
C5 C6 C7 C8 178.0(7) .
C5 C6 C7 F1 -1.1(12) .
C11 C6 C7 C8 -0.5(11) .
C11 C6 C7 F1 -179.6(6) .
C6 C7 C8 C9 -2.0(11) .
C6 C7 C8 O1 175.1(7) .
F1 C7 C8 C9 177.2(6) .
F1 C7 C8 O1 -5.8(10) .
C7 C8 C9 C10 3.9(11) .
C7 C8 C9 F2 -177.0(6) .
O1 C8 C9 C10 -173.2(6) .
O1 C8 C9 F2 6.0(10) .
C8 C9 C10 C11 -3.2(10) .
C8 C9 C10 C12 179.2(7) .
F2 C9 C10 C11 177.7(6) .
F2 C9 C10 C12 0.1(12) .
C5 C6 C11 Ir1 -2.0(8) .
C5 C6 C11 C10 -177.6(6) .
C7 C6 C11 Ir1 176.8(5) .
C7 C6 C11 C10 1.2(11) .
C9 C10 C11 Ir1 -175.1(5) .
C9 C10 C11 C6 0.5(10) .
C12 C10 C11 Ir1 3.0(8) .
C12 C10 C11 C6 178.6(6) .
Ir1 N2 C12 C10 -0.7(7) .
Ir1 N2 C12 C13 -179.3(5) .
C15 N2 C12 C10 177.1(6) .
C15 N2 C12 C13 -1.5(9) .
C9 C10 C12 N2 176.4(7) .
C9 C10 C12 C13 -5.2(13) .
C11 C10 C12 N2 -1.3(9) .
C11 C10 C12 C13 177.1(7) .
N2 C12 C13 C14 0.6(10) .
C10 C12 C13 C14 -177.8(7) .
C12 C13 C14 N3 1.1(11) .
C12 C13 C14 C17 179.7(7) .
Ir2 N3 C14 C13 -179.7(5) .
Ir2 N3 C14 C17 1.5(8) .
C15 N3 C14 C13 -1.9(10) .
C15 N3 C14 C17 179.3(6) .
Ir2 N3 C15 N2 178.6(4) .
C14 N3 C15 N2 1.0(9) .
Ir1 N2 C15 N3 178.2(5) .
C12 N2 C15 N3 0.7(9) .
Ir2 C16 C17 C14 2.7(9) .
Ir2 C16 C17 C18 -175.9(5) .
C21 C16 C17 C14 179.1(7) .
C21 C16 C17 C18 0.5(11) .
N3 C14 C17 C16 -2.6(9) .
N3 C14 C17 C18 175.7(7) .
C13 C14 C17 C16 178.7(7) .
C13 C14 C17 C18 -3.0(14) .
C14 C17 C18 C19 -177.3(8) .
C14 C17 C18 F3 3.1(13) .
C16 C17 C18 C19 1.0(12) .
C16 C17 C18 F3 -178.6(6) .
C17 C18 C19 C20 -1.9(13) .
C17 C18 C19 O2 -176.7(7) .
F3 C18 C19 C20 177.7(7) .
F3 C18 C19 O2 2.9(12) .
C18 C19 C20 C21 1.4(13) .
C18 C19 C20 F4 -179.9(7) .
O2 C19 C20 C21 176.4(8) .
O2 C19 C20 F4 -4.9(12) .
C19 C20 C21 C16 0.0(12) .
C19 C20 C21 C22 179.1(8) .
F4 C20 C21 C16 -178.6(7) .
F4 C20 C21 C22 0.4(14) .
Ir2 C16 C21 C20 175.4(6) .
Ir2 C16 C21 C22 -3.8(9) .
C17 C16 C21 C20 -1.0(11) .
C17 C16 C21 C22 179.8(7) .
Ir2 N4 C22 C21 2.9(8) .
Ir2 N4 C22 C23 -179.6(6) .
C26 N4 C22 C21 -176.1(6) .
C26 N4 C22 C23 1.4(11) .
C16 C21 C22 N4 0.4(9) .
C16 C21 C22 C23 -176.9(7) .
C20 C21 C22 N4 -178.7(8) .
C20 C21 C22 C23 4.0(14) .
N4 C22 C23 C24 -0.5(11) .
C21 C22 C23 C24 176.7(7) .
C22 C23 C24 C25 -1.5(12) .
C23 C24 C25 C26 2.4(12) .
Ir2 N4 C26 C25 -179.3(5) .
C22 N4 C26 C25 -0.5(11) .
C24 C25 C26 N4 -1.5(12) .
C7 C8 O1 C27 74.0(11) .
C7 C8 O1 C27' 110.1(11) .
C9 C8 O1 C27 -109.0(11) .
C9 C8 O1 C27' -72.9(11) .
C8 O1 C27 C28 132.8(12) .
C27' O1 C27 C28 40.9(14) .
O1 C27 C28 C29 175.2(11) .
C27 C28 C29 C30 59.7(16) .
C27 C28 C29 C28' -39.7(14) .
C28 C29 C30 C31 160.5(8) .
C28' C29 C30 C31 -161.7(9) .
C29 C30 C31 C32 -179.7(7) .
C8 O1 C27' C28' -149.4(12) .
C27 O1 C27' C28' -44.1(16) .
O1 C27' C28' C29 -174.5(12) .
C28 C29 C28' C27' 38.5(13) .
C30 C29 C28' C27' -58.0(17) .
C18 C19 O2 C33 -76.9(15) .
C18 C19 O2 C33' -53.5(15) .
C20 C19 O2 C33 108.3(14) .
C20 C19 O2 C33' 131.7(13) .
C19 O2 C33 C34 -155.0(12) .
C33' O2 C33 C34 112(4) .
O2 C33 C34 C35 -73(2) .
C33 C34 C35 C36 62(3) .
C34 C35 C36 C37 172.9(15) .
C35 C36 C37 C38 173.7(15) .
C19 O2 C33' C34' -146.3(12) .
C33 O2 C33' C34' -49(3) .
O2 C33' C34' C35' -51(2) .
C33' C34' C35' C36' -50(2) .
C34' C35' C36' C37' 174.5(16) .
C35' C36' C37' C38' -176.9(18) .
Ir1 N5 C39 C40 -177.8(5) .
C43 N5 C39 C40 -1.9(10) .
N5 C39 C40 C41 0.5(10) .
C39 C40 C41 C42 0.6(10) .
C40 C41 C42 C43 -0.2(11) .
Ir1 N5 C43 C42 178.6(5) .
Ir1 N5 C43 C44 0.6(7) .
C39 N5 C43 C42 2.2(9) .
C39 N5 C43 C44 -175.8(6) .
C41 C42 C43 N5 -1.2(10) .
C41 C42 C43 C44 176.6(6) .
N5 C43 C44 C45 3.5(9) .
N5 C43 C44 C49 -177.7(6) .
C42 C43 C44 C45 -174.4(6) .
C42 C43 C44 C49 4.5(11) .
C43 C44 C45 Ir1 -6.1(8) .
C43 C44 C45 C46 175.5(6) .
C49 C44 C45 Ir1 175.0(6) .
C49 C44 C45 C46 -3.3(10) .
Ir1 C45 C46 C47 -176.7(6) .
C44 C45 C46 C47 1.5(11) .
C45 C46 C47 C48 1.7(12) .
C45 C46 C47 C50 179.0(7) .
C46 C47 C48 C49 -3.1(12) .
C50 C47 C48 C49 179.4(8) .
C47 C48 C49 C44 1.3(13) .
C43 C44 C49 C48 -176.8(7) .
C45 C44 C49 C48 2.0(12) .
Ir2 N6 C51 C52 177.0(5) .
C55 N6 C51 C52 -0.4(10) .
N6 C51 C52 C53 1.0(10) .
C51 C52 C53 C54 0.0(11) .
C52 C53 C54 C55 -1.4(11) .
Ir2 N6 C55 C54 -178.7(5) .
Ir2 N6 C55 C56 2.2(7) .
C51 N6 C55 C54 -1.0(10) .
C51 N6 C55 C56 179.9(5) .
C53 C54 C55 N6 1.9(11) .
C53 C54 C55 C56 -179.1(7) .
N6 C55 C56 C57 -1.2(9) .
N6 C55 C56 C61 -179.7(6) .
C54 C55 C56 C57 179.7(7) .
C54 C55 C56 C61 1.2(11) .
C55 C56 C57 Ir2 -0.5(8) .
C55 C56 C57 C58 179.1(6) .
C61 C56 C57 Ir2 178.1(5) .
C61 C56 C57 C58 -2.3(10) .
Ir2 C57 C58 C59 -179.9(6) .
C56 C57 C58 C59 0.6(11) .
C57 C58 C59 C60 1.5(12) .
C57 C58 C59 C62 -178.6(8) .
C58 C59 C60 C61 -1.9(12) .
C62 C59 C60 C61 178.2(8) .
C59 C60 C61 C56 0.2(12) .
C55 C56 C61 C60 -179.6(7) .
C57 C56 C61 C60 2.0(11) .
C63 C63 C64 C65 -175.6(15) 2_665
