#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:43:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180352 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/21/7202144.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_7202144
loop_
_publ_author_name
'Orselli, Enrico'
'Albuquerque, Rodrigo Q.'
'Fransen, P. Michel'
'Fröhlich, Roland'
'Janssen, Henk M.'
'De Cola, Luisa'
_publ_section_title
;
 1,2,3-Triazolyl-pyridine derivatives as chelating ligands for blue
 iridium(iii) complexes. Photophysics and electroluminescent devices
;
_journal_issue                   38
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4579
_journal_paper_doi               10.1039/b805324c
_journal_volume                  18
_journal_year                    2008
_chemical_formula_sum            'C36 H21 Cl2 F6 Ir N6'
_chemical_formula_weight         914.69
_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                 117.8320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.1732(2)
_cell_length_b                   15.7673(2)
_cell_length_c                   18.1899(2)
_cell_measurement_reflns_used    6490
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      0.41
_cell_volume                     6638.26(14)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22679
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    4.255
_exptl_absorpt_correction_T_max  0.6586
_exptl_absorpt_correction_T_min  0.3770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.352
_refine_diff_density_min         -1.874
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         8192
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0338
_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)+(0.0468P)²+20.4566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0886
_reflns_number_gt                6738
_reflns_number_total             8192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b805324c.txt
_cod_data_source_block           fro4435
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7202144
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
Ir Ir -0.305571(6) 0.442018(9) 1.112632(8) 0.02166(6) Uani 1 1 d . . .
N1 N -0.25807(15) 0.4370(2) 1.2472(2) 0.0229(7) Uani 1 1 d . . .
C2 C -0.28176(19) 0.4279(3) 1.2986(3) 0.0291(9) Uani 1 1 d . . .
H2 H -0.3219 0.4203 1.2756 0.035 Uiso 1 1 calc R . .
C3 C -0.2488(2) 0.4293(3) 1.3843(3) 0.0309(9) Uani 1 1 d . . .
H3 H -0.2664 0.4230 1.4187 0.037 Uiso 1 1 calc R . .
C4 C -0.1894(2) 0.4403(3) 1.4189(3) 0.0300(9) Uani 1 1 d . . .
H4 H -0.1663 0.4416 1.4769 0.036 Uiso 1 1 calc R . .
C5 C -0.16459(19) 0.4493(3) 1.3664(3) 0.0294(9) Uani 1 1 d . . .
H5 H -0.1244 0.4563 1.3885 0.035 Uiso 1 1 calc R . .
C6 C -0.19993(18) 0.4479(2) 1.2807(2) 0.0238(8) Uani 1 1 d . . .
C7 C -0.17929(17) 0.4602(3) 1.2199(2) 0.0249(8) Uani 1 1 d . . .
N8 N -0.21971(15) 0.4706(2) 1.1391(2) 0.0244(7) Uani 1 1 d . . .
N9 N -0.19320(16) 0.4861(2) 1.0936(2) 0.0316(8) Uani 1 1 d . . .
N10 N -0.13581(16) 0.4851(3) 1.1427(2) 0.0379(9) Uani 1 1 d . . .
C11 C -0.12572(18) 0.4687(3) 1.2220(3) 0.0294(9) Uani 1 1 d . . .
C12 C -0.06740(19) 0.4561(3) 1.2918(3) 0.0339(10) Uani 1 1 d . . .
C13 C -0.0442(2) 0.3752(4) 1.3095(3) 0.0507(13) Uani 1 1 d . . .
H13 H -0.0646 0.3291 1.2759 0.061 Uiso 1 1 calc R . .
C14 C 0.0093(3) 0.3634(4) 1.3771(4) 0.0599(16) Uani 1 1 d . . .
F14 F 0.0310(2) 0.2831(3) 1.3939(3) 0.1110(18) Uani 1 1 d . . .
C15 C 0.0416(2) 0.4281(4) 1.4280(4) 0.0534(15) Uani 1 1 d . . .
H15 H 0.0784 0.4187 1.4731 0.064 Uiso 1 1 calc R . .
C16 C 0.0173(2) 0.5063(4) 1.4094(4) 0.0563(15) Uani 1 1 d . . .
F16 F 0.04767(19) 0.5710(3) 1.4591(3) 0.1007(18) Uani 1 1 d . . .
C17 C -0.0357(2) 0.5231(4) 1.3438(3) 0.0497(13) Uani 1 1 d . . .
H17 H -0.0506 0.5786 1.3338 0.060 Uiso 1 1 calc R . .
N21 N -0.33012(15) 0.5627(2) 1.1209(2) 0.0250(7) Uani 1 1 d . . .
C22 C -0.2983(2) 0.6320(3) 1.1268(3) 0.0323(10) Uani 1 1 d . . .
H22 H -0.2612 0.6244 1.1319 0.039 Uiso 1 1 calc R . .
C23 C -0.3177(2) 0.7131(3) 1.1256(3) 0.0398(11) Uani 1 1 d . . .
H23 H -0.2944 0.7601 1.1299 0.048 Uiso 1 1 calc R . .
C24 C -0.3729(2) 0.7240(3) 1.1180(3) 0.0439(12) Uani 1 1 d . . .
H24 H -0.3874 0.7788 1.1165 0.053 Uiso 1 1 calc R . .
C25 C -0.4058(2) 0.6543(3) 1.1126(3) 0.0370(10) Uani 1 1 d . . .
H25 H -0.4428 0.6613 1.1081 0.044 Uiso 1 1 calc R . .
C26 C -0.38439(18) 0.5727(3) 1.1138(2) 0.0264(8) Uani 1 1 d . . .
C27 C -0.41417(17) 0.4919(3) 1.1063(2) 0.0264(9) Uani 1 1 d . . .
C28 C -0.46827(19) 0.4818(3) 1.1022(3) 0.0321(9) Uani 1 1 d . . .
F28 F -0.49747(12) 0.55092(18) 1.10743(19) 0.0443(7) Uani 1 1 d . . .
C29 C -0.4943(2) 0.4041(3) 1.0940(3) 0.0381(11) Uani 1 1 d . . .
H29 H -0.5307 0.3988 1.0919 0.046 Uiso 1 1 calc R . .
C30 C -0.4644(2) 0.3349(3) 1.0893(3) 0.0398(11) Uani 1 1 d . . .
F30 F -0.48970(14) 0.2574(2) 1.0800(2) 0.0616(9) Uani 1 1 d . . .
C31 C -0.41069(19) 0.3393(3) 1.0927(3) 0.0328(9) Uani 1 1 d . . .
H31 H -0.3922 0.2898 1.0886 0.039 Uiso 1 1 calc R . .
C32 C -0.38421(17) 0.4183(3) 1.1023(2) 0.0244(8) Uani 1 1 d . . .
N41 N -0.29236(15) 0.3187(2) 1.0916(2) 0.0268(7) Uani 1 1 d . . .
C42 C -0.2625(2) 0.2619(3) 1.1518(3) 0.0372(10) Uani 1 1 d . . .
H42 H -0.2444 0.2805 1.2073 0.045 Uiso 1 1 calc R . .
C43 C -0.2572(2) 0.1783(3) 1.1361(3) 0.0435(12) Uani 1 1 d . . .
H43 H -0.2365 0.1403 1.1799 0.052 Uiso 1 1 calc R . .
C44 C -0.2830(2) 0.1511(3) 1.0542(3) 0.0445(12) Uani 1 1 d . . .
H44 H -0.2799 0.0942 1.0414 0.053 Uiso 1 1 calc R . .
C45 C -0.3134(2) 0.2088(3) 0.9916(3) 0.0392(11) Uani 1 1 d . . .
H45 H -0.3312 0.1907 0.9359 0.047 Uiso 1 1 calc R . .
C46 C -0.31794(19) 0.2929(3) 1.0100(3) 0.0298(9) Uani 1 1 d . . .
C47 C -0.34661(19) 0.3624(3) 0.9519(2) 0.0295(9) Uani 1 1 d . . .
C48 C -0.3746(2) 0.3559(3) 0.8653(3) 0.0397(11) Uani 1 1 d . . .
F48 F -0.37865(16) 0.2798(2) 0.82850(18) 0.0618(9) Uani 1 1 d . . .
C49 C -0.3996(2) 0.4240(4) 0.8133(3) 0.0454(13) Uani 1 1 d . . .
H49 H -0.4195 0.4180 0.7552 0.054 Uiso 1 1 calc R . .
C50 C -0.3938(2) 0.5010(3) 0.8514(3) 0.0384(11) Uani 1 1 d . . .
F50 F -0.41711(16) 0.5700(2) 0.80138(18) 0.0568(9) Uani 1 1 d . . .
C51 C -0.36655(18) 0.5130(3) 0.9361(3) 0.0305(9) Uani 1 1 d . . .
H51 H -0.3638 0.5674 0.9588 0.037 Uiso 1 1 calc R . .
C52 C -0.34309(17) 0.4428(2) 0.9876(2) 0.0234(8) Uani 1 1 d . . .
Cl1A Cl -0.1446(2) 0.7063(3) 1.2286(3) 0.1393(11) Uani 0.731(3) 1 d PDU A 1
Cl2A Cl -0.1734(2) 0.7363(3) 1.0699(2) 0.1393(11) Uani 0.731(3) 1 d PDU A 1
C61A C -0.1089(4) 0.7096(9) 1.1700(5) 0.161(5) Uani 0.731(3) 1 d PDU A 1
H61A H -0.0919 0.6548 1.1681 0.194 Uiso 0.731(3) 1 calc PR A 1
H61B H -0.0793 0.7541 1.1884 0.194 Uiso 0.731(3) 1 calc PR A 1
Cl1B Cl -0.1831(4) 0.7364(7) 1.1473(7) 0.1393(11) Uani 0.269(3) 1 d PDU A 2
Cl2B Cl -0.1186(6) 0.7381(7) 1.0759(6) 0.1393(11) Uani 0.269(3) 1 d PDU A 2
C61B C -0.1089(4) 0.7096(9) 1.1700(5) 0.161(5) Uani 0.269(3) 1 d PDU A 2
H61C H -0.0798 0.7442 1.2148 0.194 Uiso 0.269(3) 1 calc PR A 2
H61D H -0.1001 0.6492 1.1816 0.194 Uiso 0.269(3) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C32 Ir C52 87.53(16) . . ?
C32 Ir N21 80.58(16) . . ?
C52 Ir N21 94.23(14) . . ?
C32 Ir N41 93.48(16) . . ?
C52 Ir N41 80.19(15) . . ?
N21 Ir N41 172.07(13) . . ?
C32 Ir N8 172.90(14) . . ?
C52 Ir N8 99.34(14) . . ?
N21 Ir N8 97.04(14) . . ?
N41 Ir N8 89.47(14) . . ?
C32 Ir N1 96.97(14) . . ?
C52 Ir N1 174.77(14) . . ?
N21 Ir N1 89.14(12) . . ?
N41 Ir N1 96.84(12) . . ?
N8 Ir N1 76.24(13) . . ?
C2 N1 C6 118.9(3) . . ?
C2 N1 Ir 125.4(3) . . ?
C6 N1 Ir 115.6(3) . . ?
N1 C2 C3 122.1(4) . . ?
C2 C3 C4 119.3(4) . . ?
C5 C4 C3 119.0(4) . . ?
C4 C5 C6 119.3(4) . . ?
N1 C6 C5 121.5(4) . . ?
N1 C6 C7 114.3(3) . . ?
C5 C6 C7 124.1(4) . . ?
N8 C7 C11 106.4(3) . . ?
N8 C7 C6 117.4(4) . . ?
C11 C7 C6 136.1(4) . . ?
N9 N8 C7 109.0(3) . . ?
N9 N8 Ir 134.9(3) . . ?
C7 N8 Ir 115.3(3) . . ?
N8 N9 N10 109.3(3) . . ?
N9 N10 C11 108.0(3) . . ?
N10 C11 C7 107.1(4) . . ?
N10 C11 C12 123.3(4) . . ?
C7 C11 C12 129.4(4) . . ?
C13 C12 C17 118.7(5) . . ?
C13 C12 C11 119.4(4) . . ?
C17 C12 C11 121.9(4) . . ?
C14 C13 C12 119.0(5) . . ?
F14 C14 C15 118.6(5) . . ?
F14 C14 C13 118.0(6) . . ?
C15 C14 C13 123.4(6) . . ?
C16 C15 C14 116.0(5) . . ?
F16 C16 C15 117.4(5) . . ?
F16 C16 C17 118.6(6) . . ?
C15 C16 C17 124.0(5) . . ?
C16 C17 C12 118.8(5) . . ?
C22 N21 C26 119.1(4) . . ?
C22 N21 Ir 124.0(3) . . ?
C26 N21 Ir 116.7(3) . . ?
N21 C22 C23 123.0(4) . . ?
C22 C23 C24 118.3(4) . . ?
C25 C24 C23 119.6(4) . . ?
C24 C25 C26 120.2(5) . . ?
N21 C26 C25 119.7(4) . . ?
N21 C26 C27 112.9(4) . . ?
C25 C26 C27 127.3(4) . . ?
C28 C27 C32 118.4(4) . . ?
C28 C27 C26 125.9(4) . . ?
C32 C27 C26 115.6(4) . . ?
F28 C28 C29 117.1(4) . . ?
F28 C28 C27 119.7(4) . . ?
C29 C28 C27 123.2(4) . . ?
C30 C29 C28 116.7(4) . . ?
F30 C30 C29 117.8(4) . . ?
F30 C30 C31 118.4(5) . . ?
C29 C30 C31 123.8(4) . . ?
C30 C31 C32 119.1(4) . . ?
C31 C32 C27 118.7(4) . . ?
C31 C32 Ir 127.2(3) . . ?
C27 C32 Ir 114.1(3) . . ?
C42 N41 C46 119.2(4) . . ?
C42 N41 Ir 124.4(3) . . ?
C46 N41 Ir 116.4(3) . . ?
N41 C42 C43 123.2(4) . . ?
C42 C43 C44 118.5(5) . . ?
C45 C44 C43 119.1(4) . . ?
C44 C45 C46 120.8(4) . . ?
N41 C46 C45 119.3(4) . . ?
N41 C46 C47 112.7(4) . . ?
C45 C46 C47 127.9(4) . . ?
C48 C47 C52 118.3(4) . . ?
C48 C47 C46 125.6(4) . . ?
C52 C47 C46 116.0(4) . . ?
F48 C48 C49 116.6(4) . . ?
F48 C48 C47 120.2(4) . . ?
C49 C48 C47 123.2(4) . . ?
C50 C49 C48 116.0(4) . . ?
F50 C50 C49 117.3(4) . . ?
F50 C50 C51 118.3(5) . . ?
C49 C50 C51 124.4(5) . . ?
C50 C51 C52 118.7(4) . . ?
C51 C52 C47 119.4(4) . . ?
C51 C52 Ir 126.4(3) . . ?
C47 C52 Ir 114.2(3) . . ?
Cl1A C61A Cl2A 96.1(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir C32 2.012(4) . ?
Ir C52 2.012(4) . ?
Ir N21 2.036(3) . ?
Ir N41 2.042(3) . ?
Ir N8 2.115(3) . ?
Ir N1 2.168(3) . ?
N1 C2 1.350(5) . ?
N1 C6 1.360(5) . ?
C2 C3 1.385(6) . ?
C3 C4 1.389(7) . ?
C4 C5 1.388(6) . ?
C5 C6 1.394(6) . ?
C6 C7 1.452(6) . ?
C7 N8 1.362(5) . ?
C7 C11 1.392(6) . ?
N8 N9 1.328(5) . ?
N9 N10 1.342(5) . ?
N10 C11 1.364(5) . ?
C11 C12 1.474(6) . ?
C12 C13 1.384(7) . ?
C12 C17 1.402(7) . ?
C13 C14 1.378(8) . ?
C14 F14 1.363(7) . ?
C14 C15 1.372(9) . ?
C15 C16 1.357(8) . ?
C16 F16 1.348(7) . ?
C16 C17 1.369(7) . ?
N21 C22 1.347(6) . ?
N21 C26 1.374(6) . ?
C22 C23 1.373(7) . ?
C23 C24 1.396(7) . ?
C24 C25 1.371(7) . ?
C25 C26 1.399(6) . ?
C26 C27 1.467(6) . ?
C27 C28 1.392(6) . ?
C27 C32 1.421(6) . ?
C28 F28 1.360(5) . ?
C28 C29 1.375(7) . ?
C29 C30 1.368(7) . ?
C30 F30 1.362(6) . ?
C30 C31 1.381(7) . ?
C31 C32 1.396(6) . ?
N41 C42 1.347(5) . ?
N41 C46 1.374(5) . ?
C42 C43 1.369(7) . ?
C43 C44 1.386(7) . ?
C44 C45 1.383(7) . ?
C45 C46 1.387(6) . ?
C46 C47 1.463(6) . ?
C47 C48 1.395(6) . ?
C47 C52 1.408(6) . ?
C48 F48 1.353(5) . ?
C48 C49 1.378(7) . ?
C49 C50 1.372(7) . ?
C50 F50 1.366(5) . ?
C50 C51 1.376(6) . ?
C51 C52 1.394(6) . ?
Cl1A C61A 1.716(8) . ?
Cl2A C61A 1.864(8) . ?
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
C32 Ir N1 C2 -5.0(3) . . . . ?
C52 Ir N1 C2 -154.4(15) . . . . ?
N21 Ir N1 C2 75.4(3) . . . . ?
N41 Ir N1 C2 -99.4(3) . . . . ?
N8 Ir N1 C2 172.8(3) . . . . ?
C32 Ir N1 C6 178.0(3) . . . . ?
C52 Ir N1 C6 28.6(17) . . . . ?
N21 Ir N1 C6 -101.6(3) . . . . ?
N41 Ir N1 C6 83.6(3) . . . . ?
N8 Ir N1 C6 -4.2(3) . . . . ?
C6 N1 C2 C3 0.1(6) . . . . ?
Ir N1 C2 C3 -176.8(3) . . . . ?
N1 C2 C3 C4 -0.1(6) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C2 N1 C6 C5 0.3(6) . . . . ?
Ir N1 C6 C5 177.5(3) . . . . ?
C2 N1 C6 C7 -177.8(3) . . . . ?
Ir N1 C6 C7 -0.6(4) . . . . ?
C4 C5 C6 N1 -0.6(6) . . . . ?
C4 C5 C6 C7 177.3(4) . . . . ?
N1 C6 C7 N8 8.3(5) . . . . ?
C5 C6 C7 N8 -169.7(4) . . . . ?
N1 C6 C7 C11 -175.5(5) . . . . ?
C5 C6 C7 C11 6.4(8) . . . . ?
C11 C7 N8 N9 -1.0(5) . . . . ?
C6 C7 N8 N9 176.2(3) . . . . ?
C11 C7 N8 Ir 170.7(3) . . . . ?
C6 C7 N8 Ir -12.0(5) . . . . ?
C32 Ir N8 N9 -165.0(11) . . . . ?
C52 Ir N8 N9 0.4(4) . . . . ?
N21 Ir N8 N9 -95.0(4) . . . . ?
N41 Ir N8 N9 80.4(4) . . . . ?
N1 Ir N8 N9 177.6(4) . . . . ?
C32 Ir N8 C7 26.0(13) . . . . ?
C52 Ir N8 C7 -168.5(3) . . . . ?
N21 Ir N8 C7 96.0(3) . . . . ?
N41 Ir N8 C7 -88.6(3) . . . . ?
N1 Ir N8 C7 8.6(3) . . . . ?
C7 N8 N9 N10 0.8(5) . . . . ?
Ir N8 N9 N10 -168.7(3) . . . . ?
N8 N9 N10 C11 -0.3(5) . . . . ?
N9 N10 C11 C7 -0.4(5) . . . . ?
N9 N10 C11 C12 175.0(4) . . . . ?
N8 C7 C11 N10 0.9(5) . . . . ?
C6 C7 C11 N10 -175.6(5) . . . . ?
N8 C7 C11 C12 -174.1(4) . . . . ?
C6 C7 C11 C12 9.5(9) . . . . ?
N10 C11 C12 C13 -89.9(6) . . . . ?
C7 C11 C12 C13 84.4(6) . . . . ?
N10 C11 C12 C17 93.3(6) . . . . ?
C7 C11 C12 C17 -92.4(7) . . . . ?
C17 C12 C13 C14 -0.4(8) . . . . ?
C11 C12 C13 C14 -177.2(5) . . . . ?
C12 C13 C14 F14 179.2(6) . . . . ?
C12 C13 C14 C15 -0.8(10) . . . . ?
F14 C14 C15 C16 -178.6(6) . . . . ?
C13 C14 C15 C16 1.4(10) . . . . ?
C14 C15 C16 F16 179.0(6) . . . . ?
C14 C15 C16 C17 -0.9(10) . . . . ?
F16 C16 C17 C12 180.0(6) . . . . ?
C15 C16 C17 C12 -0.2(10) . . . . ?
C13 C12 C17 C16 0.8(8) . . . . ?
C11 C12 C17 C16 177.6(5) . . . . ?
C32 Ir N21 C22 -176.9(4) . . . . ?
C52 Ir N21 C22 -90.1(3) . . . . ?
N41 Ir N21 C22 -135.0(9) . . . . ?
N8 Ir N21 C22 9.9(3) . . . . ?
N1 Ir N21 C22 85.9(3) . . . . ?
C32 Ir N21 C26 -1.8(3) . . . . ?
C52 Ir N21 C26 85.0(3) . . . . ?
N41 Ir N21 C26 40.0(11) . . . . ?
N8 Ir N21 C26 -175.0(3) . . . . ?
N1 Ir N21 C26 -99.0(3) . . . . ?
C26 N21 C22 C23 -0.3(6) . . . . ?
Ir N21 C22 C23 174.6(3) . . . . ?
N21 C22 C23 C24 0.0(7) . . . . ?
C22 C23 C24 C25 0.6(8) . . . . ?
C23 C24 C25 C26 -0.7(7) . . . . ?
C22 N21 C26 C25 0.2(6) . . . . ?
Ir N21 C26 C25 -175.2(3) . . . . ?
C22 N21 C26 C27 178.8(3) . . . . ?
Ir N21 C26 C27 3.5(4) . . . . ?
C24 C25 C26 N21 0.4(7) . . . . ?
C24 C25 C26 C27 -178.1(4) . . . . ?
N21 C26 C27 C28 176.7(4) . . . . ?
C25 C26 C27 C28 -4.7(7) . . . . ?
N21 C26 C27 C32 -3.8(5) . . . . ?
C25 C26 C27 C32 174.7(4) . . . . ?
C32 C27 C28 F28 178.8(3) . . . . ?
C26 C27 C28 F28 -1.8(6) . . . . ?
C32 C27 C28 C29 -0.3(6) . . . . ?
C26 C27 C28 C29 179.2(4) . . . . ?
F28 C28 C29 C30 -179.6(4) . . . . ?
C27 C28 C29 C30 -0.5(7) . . . . ?
C28 C29 C30 F30 -179.0(4) . . . . ?
C28 C29 C30 C31 0.4(7) . . . . ?
F30 C30 C31 C32 -180.0(4) . . . . ?
C29 C30 C31 C32 0.6(7) . . . . ?
C30 C31 C32 C27 -1.4(6) . . . . ?
C30 C31 C32 Ir 177.9(3) . . . . ?
C28 C27 C32 C31 1.3(6) . . . . ?
C26 C27 C32 C31 -178.2(4) . . . . ?
C28 C27 C32 Ir -178.1(3) . . . . ?
C26 C27 C32 Ir 2.4(4) . . . . ?
C52 Ir C32 C31 85.5(4) . . . . ?
N21 Ir C32 C31 -179.7(4) . . . . ?
N41 Ir C32 C31 5.5(4) . . . . ?
N8 Ir C32 C31 -108.8(12) . . . . ?
N1 Ir C32 C31 -91.8(4) . . . . ?
C52 Ir C32 C27 -95.1(3) . . . . ?
N21 Ir C32 C27 -0.4(3) . . . . ?
N41 Ir C32 C27 -175.1(3) . . . . ?
N8 Ir C32 C27 70.5(12) . . . . ?
N1 Ir C32 C27 87.6(3) . . . . ?
C32 Ir N41 C42 -96.8(4) . . . . ?
C52 Ir N41 C42 176.3(4) . . . . ?
N21 Ir N41 C42 -138.1(9) . . . . ?
N8 Ir N41 C42 76.7(4) . . . . ?
N1 Ir N41 C42 0.6(4) . . . . ?
C32 Ir N41 C46 80.7(3) . . . . ?
C52 Ir N41 C46 -6.2(3) . . . . ?
N21 Ir N41 C46 39.5(11) . . . . ?
N8 Ir N41 C46 -105.8(3) . . . . ?
N1 Ir N41 C46 178.2(3) . . . . ?
C46 N41 C42 C43 -1.5(7) . . . . ?
Ir N41 C42 C43 176.0(4) . . . . ?
N41 C42 C43 C44 1.1(8) . . . . ?
C42 C43 C44 C45 -0.5(8) . . . . ?
C43 C44 C45 C46 0.3(8) . . . . ?
C42 N41 C46 C45 1.3(6) . . . . ?
Ir N41 C46 C45 -176.4(3) . . . . ?
C42 N41 C46 C47 -177.5(4) . . . . ?
Ir N41 C46 C47 4.8(5) . . . . ?
C44 C45 C46 N41 -0.7(7) . . . . ?
C44 C45 C46 C47 177.9(5) . . . . ?
N41 C46 C47 C48 177.9(4) . . . . ?
C45 C46 C47 C48 -0.8(8) . . . . ?
N41 C46 C47 C52 0.6(6) . . . . ?
C45 C46 C47 C52 -178.1(5) . . . . ?
C52 C47 C48 F48 179.6(4) . . . . ?
C46 C47 C48 F48 2.4(8) . . . . ?
C52 C47 C48 C49 -0.9(8) . . . . ?
C46 C47 C48 C49 -178.1(5) . . . . ?
F48 C48 C49 C50 -178.2(5) . . . . ?
C47 C48 C49 C50 2.3(8) . . . . ?
C48 C49 C50 F50 178.8(5) . . . . ?
C48 C49 C50 C51 -1.9(8) . . . . ?
F50 C50 C51 C52 179.4(4) . . . . ?
C49 C50 C51 C52 0.0(7) . . . . ?
C50 C51 C52 C47 1.5(6) . . . . ?
C50 C51 C52 Ir -176.1(3) . . . . ?
C48 C47 C52 C51 -1.1(6) . . . . ?
C46 C47 C52 C51 176.4(4) . . . . ?
C48 C47 C52 Ir 176.8(3) . . . . ?
C46 C47 C52 Ir -5.7(5) . . . . ?
C32 Ir C52 C51 90.0(4) . . . . ?
N21 Ir C52 C51 9.6(4) . . . . ?
N41 Ir C52 C51 -176.0(4) . . . . ?
N8 Ir C52 C51 -88.2(4) . . . . ?
N1 Ir C52 C51 -120.4(15) . . . . ?
C32 Ir C52 C47 -87.7(3) . . . . ?
N21 Ir C52 C47 -168.1(3) . . . . ?
N41 Ir C52 C47 6.3(3) . . . . ?
N8 Ir C52 C47 94.1(3) . . . . ?
N1 Ir C52 C47 61.9(17) . . . . ?
