#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:03:39 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179522 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/19/4341911.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_4341911
loop_
_publ_author_name
'Li, Tian-Yi'
'Liang, Xiao'
'Zhou, Liang'
'Wu, Chen'
'Zhang, Song'
'Liu, Xuan'
'Lu, Guang-Zhao'
'Xue, Li-Sha'
'Zheng, You-Xuan'
'Zuo, Jing-Lin'
_publ_section_title
;
 N-Heterocyclic Carbenes: Versatile Second Cyclometalated Ligands for
 Neutral Iridium(III) Heteroleptic Complexes.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              161
_journal_page_last               173
_journal_paper_doi               10.1021/ic501949h
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C37 H22 F7 Ir N4, C2 H3 N'
_chemical_formula_sum            'C39 H25 F7 Ir N5'
_chemical_formula_weight         888.84
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.432(2)
_cell_angle_beta                 101.403(3)
_cell_angle_gamma                99.787(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3944(18)
_cell_length_b                   12.0002(13)
_cell_length_c                   15.9223(13)
_cell_measurement_temperature    291(2)
_cell_volume                     1732.4(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12383
_diffrn_reflns_theta_full        28.54
_diffrn_reflns_theta_max         28.54
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    3.928
_exptl_absorpt_correction_T_max  0.5383
_exptl_absorpt_correction_T_min  0.4524
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.169
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0550P)²+1.5500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1084
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                6927
_reflns_number_total             8556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501949h_si_007.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4341905--4341914.cif.
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4341911
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7915(6) 0.6395(4) 0.7338(4) 0.0392(12) Uani 1 1 d . . .
C2 C 0.5649(7) 0.6255(6) 0.7922(5) 0.0595(17) Uani 1 1 d . . .
H2A H 0.5537 0.6970 0.7675 0.089 Uiso 1 1 calc R . .
H2B H 0.5909 0.6355 0.8535 0.089 Uiso 1 1 calc R . .
H2C H 0.4738 0.5732 0.7762 0.089 Uiso 1 1 calc R . .
C3 C 0.6815(7) 0.4660(5) 0.7515(4) 0.0439(13) Uani 1 1 d . . .
C4 C 0.5901(8) 0.3719(6) 0.7707(5) 0.0592(17) Uani 1 1 d . . .
H4 H 0.5093 0.3795 0.7945 0.071 Uiso 1 1 calc R . .
C5 C 0.6191(8) 0.2680(6) 0.7545(5) 0.071(2) Uani 1 1 d . . .
H5 H 0.5533 0.2044 0.7639 0.085 Uiso 1 1 calc R . .
C6 C 0.7459(10) 0.2534(6) 0.7240(6) 0.079(2) Uani 1 1 d . . .
H6 H 0.7651 0.1809 0.7162 0.095 Uiso 1 1 calc R . .
C7 C 0.8439(9) 0.3483(5) 0.7052(6) 0.075(2) Uani 1 1 d . . .
H7 H 0.9291 0.3411 0.6858 0.090 Uiso 1 1 calc R . .
C8 C 0.8045(7) 0.4556(5) 0.7176(4) 0.0493(14) Uani 1 1 d . . .
C9 C 1.0026(6) 0.6096(5) 0.6751(4) 0.0413(12) Uani 1 1 d . . .
C10 C 1.0401(6) 0.7288(4) 0.6831(4) 0.0374(12) Uani 1 1 d . . .
C11 C 1.1659(7) 0.7762(5) 0.6544(4) 0.0500(15) Uani 1 1 d . . .
H11 H 1.1965 0.8542 0.6607 0.060 Uiso 1 1 calc R . .
C12 C 1.2483(7) 0.7121(5) 0.6164(4) 0.0512(15) Uani 1 1 d . . .
H12 H 1.3332 0.7459 0.5984 0.061 Uiso 1 1 calc R . .
C13 C 1.1983(8) 0.5930(6) 0.6062(5) 0.0581(17) Uani 1 1 d . . .
C14 C 1.0762(7) 0.5424(5) 0.6366(4) 0.0526(16) Uani 1 1 d . . .
H14 H 1.0451 0.4644 0.6310 0.063 Uiso 1 1 calc R . .
C15 C 1.2878(9) 0.5233(6) 0.5640(5) 0.0622(18) Uani 1 1 d . . .
C16 C 0.7431(6) 0.8825(4) 0.7896(4) 0.0378(12) Uani 1 1 d . . .
C17 C 0.6172(7) 0.9228(5) 0.7471(4) 0.0493(14) Uani 1 1 d . . .
H17 H 0.5951 0.9233 0.6876 0.059 Uiso 1 1 calc R . .
C18 C 0.5271(7) 0.9615(5) 0.7947(5) 0.0541(16) Uani 1 1 d . . .
C19 C 0.5544(8) 0.9656(7) 0.8822(5) 0.0648(19) Uani 1 1 d . . .
H19 H 0.4973 0.9999 0.9125 0.078 Uiso 1 1 calc R . .
C20 C 0.6693(9) 0.9172(6) 0.9234(4) 0.0610(18) Uani 1 1 d . . .
C21 C 0.7749(7) 0.8856(5) 0.8797(4) 0.0450(14) Uani 1 1 d . . .
C22 C 0.9122(7) 0.8471(4) 0.9194(4) 0.0448(13) Uani 1 1 d . . .
C23 C 0.9736(10) 0.8494(6) 1.0063(4) 0.071(2) Uani 1 1 d . . .
H23 H 0.9234 0.8725 1.0463 0.086 Uiso 1 1 calc R . .
C24 C 1.1065(11) 0.8181(7) 1.0331(5) 0.079(2) Uani 1 1 d . . .
H24 H 1.1473 0.8212 1.0915 0.095 Uiso 1 1 calc R . .
C25 C 1.1819(9) 0.7819(6) 0.9759(5) 0.069(2) Uani 1 1 d . . .
H25 H 1.2745 0.7625 0.9939 0.083 Uiso 1 1 calc R . .
C26 C 1.1146(8) 0.7756(6) 0.8903(4) 0.0564(16) Uani 1 1 d . . .
H26 H 1.1613 0.7458 0.8512 0.068 Uiso 1 1 calc R . .
C27 C 0.9987(4) 0.9740(2) 0.7219(2) 0.0432(13) Uani 1 1 d G . .
C28 C 1.1117(4) 1.0357(3) 0.7829(2) 0.0487(14) Uani 1 1 d G . .
H28 H 1.1421 1.0054 0.8357 0.058 Uiso 1 1 calc R . .
C29 C 1.1792(4) 1.1427(3) 0.7650(2) 0.0576(17) Uani 1 1 d G . .
C30 C 1.1338(5) 1.1880(2) 0.6861(3) 0.0580(17) Uani 1 1 d G . .
H30 H 1.1789 1.2596 0.6741 0.070 Uiso 1 1 calc R . .
C31 C 1.0208(5) 1.1263(3) 0.6252(2) 0.0611(18) Uani 1 1 d G . .
C32 C 0.9532(4) 1.0193(3) 0.6431(2) 0.0492(14) Uani 1 1 d G . .
C33 C 0.8340(7) 0.9498(5) 0.5825(4) 0.0487(14) Uani 1 1 d . . .
C34 C 0.7643(10) 0.9796(7) 0.5033(5) 0.073(2) Uani 1 1 d . . .
H34 H 0.7955 1.0490 0.4813 0.088 Uiso 1 1 calc R . .
C35 C 0.6429(9) 0.9008(8) 0.4562(5) 0.078(2) Uani 1 1 d . . .
H35 H 0.5867 0.9217 0.4058 0.093 Uiso 1 1 calc R . .
C36 C 0.6090(9) 0.7927(7) 0.4858(4) 0.071(2) Uani 1 1 d . . .
H36 H 0.5377 0.7381 0.4525 0.085 Uiso 1 1 calc R . .
C37 C 0.6817(7) 0.7679(5) 0.5645(4) 0.0539(15) Uani 1 1 d . . .
H37 H 0.6541 0.6972 0.5856 0.065 Uiso 1 1 calc R . .
F1 F 1.2124(6) 0.4196(4) 0.5411(3) 0.0918(15) Uani 1 1 d . . .
F2 F 1.4044(6) 0.5210(5) 0.5989(3) 0.0993(18) Uani 1 1 d . . .
F3 F 1.2982(6) 0.5563(5) 0.4916(3) 0.0931(15) Uani 1 1 d . . .
F4 F 0.4092(5) 1.0014(4) 0.7506(3) 0.0751(12) Uani 1 1 d . . .
F5 F 0.6996(5) 0.9218(4) 1.0087(2) 0.0678(11) Uani 1 1 d . . .
F6 F 1.2875(5) 1.2038(4) 0.8219(3) 0.0755(12) Uani 1 1 d . . .
F7 F 0.9817(5) 1.1734(4) 0.5505(3) 0.0841(14) Uani 1 1 d . . .
Ir1 Ir 0.89063(2) 0.811016(17) 0.733739(13) 0.03685(8) Uani 1 1 d . . .
N1 N 0.6812(6) 0.5813(4) 0.7609(3) 0.0459(11) Uani 1 1 d . . .
N2 N 0.8728(5) 0.5643(4) 0.7074(3) 0.0432(11) Uani 1 1 d . . .
N3 N 0.9883(6) 0.8091(3) 0.8605(3) 0.0429(11) Uani 1 1 d . . .
N4 N 0.7956(6) 0.8444(4) 0.6145(3) 0.0469(12) Uani 1 1 d . . .
C38 C 0.2906(17) 0.4928(13) 0.9567(11) 0.068(4) Uani 0.50 1 d P A 1
C39 C 0.129(4) 0.471(3) 0.908(2) 0.080(10) Uani 0.50 1 d P A 1
H39A H 0.0656 0.4745 0.9484 0.120 Uiso 0.50 1 calc PR A 1
H39B H 0.1064 0.3973 0.8801 0.120 Uiso 0.50 1 calc PR A 1
H39C H 0.1147 0.5274 0.8667 0.120 Uiso 0.50 1 calc PR A 1
N5 N 0.4072(13) 0.5189(8) 0.9929(7) 0.056(3) Uani 0.50 1 d P . 1
C40 C 0.1648(15) 0.4714(9) 1.0272(7) 0.046(3) Uani 0.50 1 d P B 2
H40A H 0.2445 0.5320 1.0494 0.069 Uiso 0.50 1 calc PR B 2
H40B H 0.1821 0.4033 1.0557 0.069 Uiso 0.50 1 calc PR B 2
H40C H 0.0739 0.4903 1.0369 0.069 Uiso 0.50 1 calc PR B 2
C41 C 0.155(2) 0.453(2) 0.9329(16) 0.043(4) Uani 0.50 1 d P B 2
N6 N 0.1498(18) 0.4435(14) 0.8592(8) 0.072(4) Uani 0.50 1 d P B 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'
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_3
N1 C1 N2 108.2(5) .
N1 C1 Ir1 137.4(4) .
N2 C1 Ir1 113.9(4) .
N1 C2 H2A 109.5 .
N1 C2 H2B 109.5 .
H2A C2 H2B 109.5 .
N1 C2 H2C 109.5 .
H2A C2 H2C 109.5 .
H2B C2 H2C 109.5 .
C4 C3 N1 132.4(6) .
C4 C3 C8 120.8(6) .
N1 C3 C8 106.7(5) .
C5 C4 C3 119.2(7) .
C5 C4 H4 120.4 .
C3 C4 H4 120.4 .
C4 C5 C6 122.0(7) .
C4 C5 H5 119.0 .
C6 C5 H5 119.0 .
C5 C6 C7 120.2(7) .
C5 C6 H6 119.9 .
C7 C6 H6 119.9 .
C6 C7 C8 116.1(7) .
C6 C7 H7 122.0 .
C8 C7 H7 122.0 .
N2 C8 C3 106.1(5) .
N2 C8 C7 132.2(6) .
C3 C8 C7 121.6(6) .
C14 C9 C10 124.0(5) .
C14 C9 N2 122.0(5) .
C10 C9 N2 113.9(4) .
C11 C10 C9 116.0(5) .
C11 C10 Ir1 128.9(4) .
C9 C10 Ir1 115.1(4) .
C10 C11 C12 122.8(6) .
C10 C11 H11 118.6 .
C12 C11 H11 118.6 .
C11 C12 C13 117.7(6) .
C11 C12 H12 121.1 .
C13 C12 H12 121.1 .
C14 C13 C12 121.0(6) .
C14 C13 C15 121.3(6) .
C12 C13 C15 117.7(6) .
C9 C14 C13 118.3(6) .
C9 C14 H14 120.9 .
C13 C14 H14 120.9 .
F2 C15 F3 105.8(7) .
F2 C15 F1 111.5(7) .
F3 C15 F1 98.2(7) .
F2 C15 C13 117.3(7) .
F3 C15 C13 111.2(6) .
F1 C15 C13 111.0(6) .
C17 C16 C21 118.8(5) .
C17 C16 Ir1 127.1(4) .
C21 C16 Ir1 114.0(4) .
C18 C17 C16 119.2(6) .
C18 C17 H17 120.4 .
C16 C17 H17 120.4 .
F4 C18 C19 119.8(6) .
F4 C18 C17 116.6(6) .
C19 C18 C17 123.6(6) .
C18 C19 C20 117.3(6) .
C18 C19 H19 121.4 .
C20 C19 H19 121.4 .
F5 C20 C19 118.4(6) .
F5 C20 C21 118.4(6) .
C19 C20 C21 121.7(6) .
C16 C21 C20 118.2(6) .
C16 C21 C22 115.5(5) .
C20 C21 C22 126.1(6) .
C23 C22 N3 118.9(6) .
C23 C22 C21 126.8(6) .
N3 C22 C21 114.2(5) .
C24 C23 C22 120.2(7) .
C24 C23 H23 119.9 .
C22 C23 H23 119.9 .
C23 C24 C25 121.2(7) .
C23 C24 H24 119.4 .
C25 C24 H24 119.4 .
C24 C25 C26 117.2(7) .
C24 C25 H25 121.4 .
C26 C25 H25 121.4 .
N3 C26 C25 124.0(7) .
N3 C26 H26 118.0 .
C25 C26 H26 118.0 .
C28 C27 C32 120.0 .
C28 C27 Ir1 126.0(2) .
C32 C27 Ir1 113.9(2) .
C27 C28 C29 120.0 .
C27 C28 H28 120.0 .
C29 C28 H28 120.0 .
F6 C29 C28 121.5(3) .
F6 C29 C30 118.5(3) .
C28 C29 C30 120.0 .
C31 C30 C29 120.0 .
C31 C30 H30 120.0 .
C29 C30 H30 120.0 .
F7 C31 C30 117.6(4) .
F7 C31 C32 122.4(4) .
C30 C31 C32 120.0 .
C31 C32 C27 120.0 .
C31 C32 C33 123.1(3) .
C27 C32 C33 116.9(3) .
C34 C33 N4 122.1(7) .
C34 C33 C32 127.2(6) .
N4 C33 C32 110.7(5) .
C33 C34 C35 118.1(7) .
C33 C34 H34 120.9 .
C35 C34 H34 120.9 .
C36 C35 C34 119.8(7) .
C36 C35 H35 120.1 .
C34 C35 H35 120.1 .
C37 C36 C35 119.1(8) .
C37 C36 H36 120.5 .
C35 C36 H36 120.5 .
C36 C37 N4 122.6(6) .
C36 C37 H37 118.7 .
N4 C37 H37 118.7 .
N4 Ir1 N3 169.00(17) .
N4 Ir1 C27 78.38(19) .
N3 Ir1 C27 92.63(16) .
N4 Ir1 C16 93.2(2) .
N3 Ir1 C16 80.0(2) .
C27 Ir1 C16 87.67(18) .
N4 Ir1 C1 98.5(2) .
N3 Ir1 C1 91.12(19) .
C27 Ir1 C1 173.30(17) .
C16 Ir1 C1 98.5(2) .
N4 Ir1 C10 89.9(2) .
N3 Ir1 C10 97.4(2) .
C27 Ir1 C10 95.56(18) .
C16 Ir1 C10 175.9(2) .
C1 Ir1 C10 78.4(2) .
C1 N1 C3 110.4(5) .
C1 N1 C2 126.8(5) .
C3 N1 C2 122.7(5) .
C8 N2 C1 108.5(5) .
C8 N2 C9 133.1(5) .
C1 N2 C9 118.4(4) .
C26 N3 C22 118.4(5) .
C26 N3 Ir1 125.5(4) .
C22 N3 Ir1 116.0(4) .
C33 N4 C37 117.8(5) .
C33 N4 Ir1 119.9(4) .
C37 N4 Ir1 122.0(4) .
N5 C38 C39 174(2) .
C38 N5 N5 142.4(16) 2_667
C41 C40 H40A 109.5 .
C41 C40 H40B 109.5 .
H40A C40 H40B 109.5 .
C41 C40 H40C 109.5 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
N6 C41 C40 178(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.297(7) .
C1 N2 1.388(6) .
C1 Ir1 2.110(5) .
C2 N1 1.461(7) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 C4 1.373(9) .
C3 N1 1.391(7) .
C3 C8 1.391(8) .
C4 C5 1.354(9) .
C4 H4 0.9300 .
C5 C6 1.409(11) .
C5 H5 0.9300 .
C6 C7 1.411(10) .
C6 H6 0.9300 .
C7 C8 1.421(9) .
C7 H7 0.9300 .
C8 N2 1.379(7) .
C9 C14 1.362(7) .
C9 C10 1.411(7) .
C9 N2 1.440(7) .
C10 C11 1.385(8) .
C10 Ir1 2.122(4) .
C11 C12 1.392(8) .
C11 H11 0.9300 .
C12 C13 1.424(9) .
C12 H12 0.9300 .
C13 C14 1.381(9) .
C13 C15 1.520(9) .
C14 H14 0.9300 .
C15 F2 1.131(8) .
C15 F3 1.238(9) .
C15 F1 1.332(9) .
C16 C17 1.405(8) .
C16 C21 1.406(8) .
C16 Ir1 2.079(5) .
C17 C18 1.375(8) .
C17 H17 0.9300 .
C18 F4 1.352(7) .
C18 C19 1.364(10) .
C19 C20 1.368(10) .
C19 H19 0.9300 .
C20 F5 1.330(7) .
C20 C21 1.418(8) .
C21 C22 1.470(9) .
C22 C23 1.389(9) .
C22 N3 1.402(7) .
C23 C24 1.353(11) .
C23 H23 0.9300 .
C24 C25 1.369(12) .
C24 H24 0.9300 .
C25 C26 1.380(9) .
C25 H25 0.9300 .
C26 N3 1.318(8) .
C26 H26 0.9300 .
C27 C28 1.3900 .
C27 C32 1.3900 .
C27 Ir1 2.073(3) .
C28 C29 1.3900 .
C28 H28 0.9300 .
C29 F6 1.328(5) .
C29 C30 1.3900 .
C30 C31 1.3900 .
C30 H30 0.9300 .
C31 F7 1.332(5) .
C31 C32 1.3900 .
C32 C33 1.457(7) .
C33 C34 1.381(10) .
C33 N4 1.385(7) .
C34 C35 1.429(12) .
C34 H34 0.9300 .
C35 C36 1.391(11) .
C35 H35 0.9300 .
C36 C37 1.365(9) .
C36 H36 0.9300 .
C37 N4 1.393(8) .
C37 H37 0.9300 .
Ir1 N4 2.005(5) .
Ir1 N3 2.048(5) .
C38 N5 1.123(18) .
C38 C39 1.54(3) .
C39 H39A 0.9600 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
N5 N5 1.85(2) 2_667
C40 C41 1.50(3) .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
C41 N6 1.17(3) .
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_4
N1 C3 C4 C5 -179.6(7) .
C8 C3 C4 C5 -1.4(11) .
C3 C4 C5 C6 4.4(12) .
C4 C5 C6 C7 -3.1(14) .
C5 C6 C7 C8 -1.1(13) .
C4 C3 C8 N2 -179.0(6) .
N1 C3 C8 N2 -0.4(7) .
C4 C3 C8 C7 -2.8(10) .
N1 C3 C8 C7 175.8(7) .
C6 C7 C8 N2 178.9(7) .
C6 C7 C8 C3 3.9(12) .
C14 C9 C10 C11 -4.4(9) .
N2 C9 C10 C11 178.8(5) .
C14 C9 C10 Ir1 173.5(5) .
N2 C9 C10 Ir1 -3.2(6) .
C9 C10 C11 C12 2.6(9) .
Ir1 C10 C11 C12 -175.0(5) .
C10 C11 C12 C13 0.9(10) .
C11 C12 C13 C14 -3.1(10) .
C11 C12 C13 C15 179.5(6) .
C10 C9 C14 C13 2.4(10) .
N2 C9 C14 C13 178.9(6) .
C12 C13 C14 C9 1.5(11) .
C15 C13 C14 C9 178.8(7) .
C14 C13 C15 F2 -113.1(10) .
C12 C13 C15 F2 64.2(10) .
C14 C13 C15 F3 125.0(8) .
C12 C13 C15 F3 -57.6(10) .
C14 C13 C15 F1 16.7(10) .
C12 C13 C15 F1 -165.9(7) .
C21 C16 C17 C18 -1.5(9) .
Ir1 C16 C17 C18 176.2(5) .
C16 C17 C18 F4 178.7(5) .
C16 C17 C18 C19 1.6(10) .
F4 C18 C19 C20 175.8(6) .
C17 C18 C19 C20 -7.2(11) .
C18 C19 C20 F5 179.0(6) .
C18 C19 C20 C21 13.0(11) .
C17 C16 C21 C20 7.1(8) .
Ir1 C16 C21 C20 -170.9(5) .
C17 C16 C21 C22 -177.1(5) .
Ir1 C16 C21 C22 4.8(6) .
F5 C20 C21 C16 -179.1(5) .
C19 C20 C21 C16 -13.2(10) .
F5 C20 C21 C22 5.6(10) .
C19 C20 C21 C22 171.5(6) .
C16 C21 C22 C23 175.0(6) .
C20 C21 C22 C23 -9.6(10) .
C16 C21 C22 N3 -2.2(7) .
C20 C21 C22 N3 173.3(6) .
N3 C22 C23 C24 1.6(10) .
C21 C22 C23 C24 -175.5(7) .
C22 C23 C24 C25 -1.1(13) .
C23 C24 C25 C26 -1.9(12) .
C24 C25 C26 N3 4.7(11) .
C32 C27 C28 C29 0.0 .
Ir1 C27 C28 C29 177.0(3) .
C27 C28 C29 F6 180.0(4) .
C27 C28 C29 C30 0.0 .
F6 C29 C30 C31 -180.0(4) .
C28 C29 C30 C31 0.0 .
C29 C30 C31 F7 -179.8(4) .
C29 C30 C31 C32 0.0 .
F7 C31 C32 C27 179.8(4) .
C30 C31 C32 C27 0.0 .
F7 C31 C32 C33 -0.3(5) .
C30 C31 C32 C33 179.9(4) .
C28 C27 C32 C31 0.0 .
Ir1 C27 C32 C31 -177.4(2) .
C28 C27 C32 C33 -179.9(4) .
Ir1 C27 C32 C33 2.8(4) .
C31 C32 C33 C34 -4.5(8) .
C27 C32 C33 C34 175.3(6) .
C31 C32 C33 N4 175.4(3) .
C27 C32 C33 N4 -4.8(5) .
N4 C33 C34 C35 4.0(11) .
C32 C33 C34 C35 -176.1(6) .
C33 C34 C35 C36 -7.4(12) .
C34 C35 C36 C37 7.4(12) .
C35 C36 C37 N4 -4.2(11) .
C28 C27 Ir1 N4 -177.3(3) .
C32 C27 Ir1 N4 -0.1(2) .
C28 C27 Ir1 N3 9.1(2) .
C32 C27 Ir1 N3 -173.7(2) .
C28 C27 Ir1 C16 88.9(3) .
C32 C27 Ir1 C16 -93.9(2) .
C28 C27 Ir1 C1 -114.9(16) .
C32 C27 Ir1 C1 62.3(16) .
C28 C27 Ir1 C10 -88.6(3) .
C32 C27 Ir1 C10 88.6(2) .
C17 C16 Ir1 N4 6.5(5) .
C21 C16 Ir1 N4 -175.7(4) .
C17 C16 Ir1 N3 177.8(5) .
C21 C16 Ir1 N3 -4.4(4) .
C17 C16 Ir1 C27 84.7(5) .
C21 C16 Ir1 C27 -97.5(4) .
C17 C16 Ir1 C1 -92.6(5) .
C21 C16 Ir1 C1 85.2(4) .
C17 C16 Ir1 C10 -133(3) .
C21 C16 Ir1 C10 45(3) .
N1 C1 Ir1 N4 -98.3(7) .
N2 C1 Ir1 N4 91.5(4) .
N1 C1 Ir1 N3 76.3(7) .
N2 C1 Ir1 N3 -93.9(4) .
N1 C1 Ir1 C27 -159.6(13) .
N2 C1 Ir1 C27 30.1(18) .
N1 C1 Ir1 C16 -3.7(7) .
N2 C1 Ir1 C16 -173.9(4) .
N1 C1 Ir1 C10 173.6(7) .
N2 C1 Ir1 C10 3.4(4) .
C11 C10 Ir1 N4 78.9(6) .
C9 C10 Ir1 N4 -98.7(4) .
C11 C10 Ir1 N3 -92.8(6) .
C9 C10 Ir1 N3 89.6(4) .
C11 C10 Ir1 C27 0.6(6) .
C9 C10 Ir1 C27 -177.0(4) .
C11 C10 Ir1 C16 -141(3) .
C9 C10 Ir1 C16 41(3) .
C11 C10 Ir1 C1 177.6(6) .
C9 C10 Ir1 C1 0.0(4) .
N2 C1 N1 C3 -1.7(7) .
Ir1 C1 N1 C3 -172.3(5) .
N2 C1 N1 C2 -178.1(6) .
Ir1 C1 N1 C2 11.3(10) .
C4 C3 N1 C1 179.7(7) .
C8 C3 N1 C1 1.3(7) .
C4 C3 N1 C2 -3.8(11) .
C8 C3 N1 C2 177.9(6) .
C3 C8 N2 C1 -0.6(7) .
C7 C8 N2 C1 -176.2(8) .
C3 C8 N2 C9 -179.5(6) .
C7 C8 N2 C9 5.0(12) .
N1 C1 N2 C8 1.5(7) .
Ir1 C1 N2 C8 174.5(4) .
N1 C1 N2 C9 -179.5(5) .
Ir1 C1 N2 C9 -6.4(6) .
C14 C9 N2 C8 8.4(10) .
C10 C9 N2 C8 -174.8(6) .
C14 C9 N2 C1 -170.4(6) .
C10 C9 N2 C1 6.4(7) .
C25 C26 N3 C22 -4.2(10) .
C25 C26 N3 Ir1 175.8(5) .
C23 C22 N3 C26 0.9(8) .
C21 C22 N3 C26 178.4(5) .
C23 C22 N3 Ir1 -179.1(5) .
C21 C22 N3 Ir1 -1.7(6) .
N4 Ir1 N3 C26 -124.3(10) .
C27 Ir1 N3 C26 -89.6(5) .
C16 Ir1 N3 C26 -176.7(5) .
C1 Ir1 N3 C26 84.9(5) .
C10 Ir1 N3 C26 6.4(5) .
N4 Ir1 N3 C22 55.7(11) .
C27 Ir1 N3 C22 90.5(4) .
C16 Ir1 N3 C22 3.3(4) .
C1 Ir1 N3 C22 -95.1(4) .
C10 Ir1 N3 C22 -173.6(4) .
C34 C33 N4 C37 -0.8(9) .
C32 C33 N4 C37 179.3(5) .
C34 C33 N4 Ir1 -175.3(5) .
C32 C33 N4 Ir1 4.8(6) .
C36 C37 N4 C33 0.8(9) .
C36 C37 N4 Ir1 175.2(5) .
N3 Ir1 N4 C33 32.8(12) .
C27 Ir1 N4 C33 -2.7(4) .
C16 Ir1 N4 C33 84.2(4) .
C1 Ir1 N4 C33 -176.7(4) .
C10 Ir1 N4 C33 -98.4(4) .
N3 Ir1 N4 C37 -141.4(9) .
C27 Ir1 N4 C37 -177.0(5) .
C16 Ir1 N4 C37 -90.1(5) .
C1 Ir1 N4 C37 9.0(5) .
C10 Ir1 N4 C37 87.3(5) .
C39 C38 N5 N5 -154(18) 2_667
