#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:16:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178686 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/97/4079736.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_4079736
loop_
_publ_author_name
'Meredith, Joseph M.'
'Goldberg, Karen I.'
'Kaminsky, Werner'
'Heinekey, D. Michael'
_publ_section_title
;
 η6-Tetramethylfulvene and μ-η3:η3-Benzene Complexes of Iridium
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              8459
_journal_paper_doi               10.1021/om3010492
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety
'C36 H52 Ir2 N4, 2(C19 H3 B F15), 2(C H2 Cl2)'
_chemical_formula_sum            'C76 H62 B2 Cl4 F30 Ir2 N4'
_chemical_formula_weight         2149.12
_chemical_name_common            JMM02099
_chemical_name_systematic
;
JMM02099
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2010-02-16T11:36:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                109.9040(10)
_cell_angle_beta                 104.465(2)
_cell_angle_gamma                104.612(2)
_cell_formula_units_Z            1
_cell_length_a                   11.2424(4)
_cell_length_b                   13.1663(4)
_cell_length_c                   14.8575(5)
_cell_measurement_reflns_used    308
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     1859.81(12)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            81185
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         30.55
_diffrn_reflns_theta_min         1.57
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.842
_exptl_absorpt_correction_T_max  0.6999
_exptl_absorpt_correction_T_min  0.3919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.242
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         11323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1
_refine_ls_R_factor_all          0.0144
_refine_ls_R_factor_gt           0.0134
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0202P)²+1.2871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0351
_refine_ls_wR_factor_ref         0.0357
_reflns_number_gt                10922
_reflns_number_total             11323
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om3010492_si_001.cif
_cod_data_source_block           jmm02099_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1859.81(11)
_cod_database_code               4079736
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
C1 C 0.76580(13) 0.71638(11) 0.48686(11) 0.0153(2) Uani 1 1 d .
C2 C 0.87835(14) 0.76494(12) 0.46479(10) 0.0153(2) Uani 1 1 d .
C3 C 0.98608(13) 0.84242(11) 0.56120(10) 0.0139(2) Uani 1 1 d .
C4 C 0.94171(13) 0.83869(11) 0.64229(10) 0.0125(2) Uani 1 1 d .
C5 C 0.80461(13) 0.75947(11) 0.59576(10) 0.0135(2) Uani 1 1 d .
C6 C 0.62936(16) 0.63916(14) 0.40995(14) 0.0277(3) Uani 1 1 d .
H6A H 0.5875 0.5848 0.4345 0.042 Uiso 1 1 calc R
H6B H 0.6344 0.5955 0.3438 0.042 Uiso 1 1 calc R
H6C H 0.5768 0.6867 0.4013 0.042 Uiso 1 1 calc R
C7 C 0.8796(2) 0.74880(15) 0.36044(12) 0.0269(3) Uani 1 1 d .
H7A H 0.8194 0.6701 0.3096 0.04 Uiso 1 1 calc R
H7B H 0.9694 0.7599 0.3612 0.04 Uiso 1 1 calc R
H7C H 0.8508 0.8058 0.3422 0.04 Uiso 1 1 calc R
C8 C 1.11898(16) 0.91710(14) 0.57388(14) 0.0250(3) Uani 1 1 d .
H8A H 1.1149 0.9891 0.5701 0.038 Uiso 1 1 calc R
H8B H 1.1458 0.8753 0.519 0.038 Uiso 1 1 calc R
H8C H 1.1836 0.936 0.6409 0.038 Uiso 1 1 calc R
C9 C 1.01299(16) 0.91659(13) 0.75498(11) 0.0204(3) Uani 1 1 d .
H9A H 1.1086 0.9434 0.7709 0.031 Uiso 1 1 calc R
H9B H 0.991 0.8735 0.7947 0.031 Uiso 1 1 calc R
H9C H 0.9861 0.9838 0.7731 0.031 Uiso 1 1 calc R
C10 C 0.71618(16) 0.74361(14) 0.65416(14) 0.0232(3) Uani 1 1 d .
H10A H 0.6962 0.8138 0.6804 0.035 Uiso 1 1 calc R
H10B H 0.7606 0.7297 0.712 0.035 Uiso 1 1 calc R
H10C H 0.6338 0.6769 0.6084 0.035 Uiso 1 1 calc R
C11 C 0.94973(12) 0.61696(11) 0.67107(10) 0.0116(2) Uani 1 1 d .
C12 C 1.03277(15) 0.61323(14) 0.82468(11) 0.0195(3) Uani 1 1 d .
H12 H 1.0934 0.6294 0.8898 0.023 Uiso 1 1 calc R
C13 C 0.90550(16) 0.53996(14) 0.77946(12) 0.0205(3) Uani 1 1 d .
H13 H 0.859 0.4946 0.8065 0.025 Uiso 1 1 calc R
C14 C 0.71897(14) 0.47498(12) 0.61506(12) 0.0188(3) Uani 1 1 d .
H14A H 0.7057 0.4857 0.5517 0.028 Uiso 1 1 calc R
H14B H 0.6591 0.5007 0.6472 0.028 Uiso 1 1 calc R
H14C H 0.7003 0.3926 0.5986 0.028 Uiso 1 1 calc R
C15 C 1.18743(13) 0.74433(12) 0.78183(11) 0.0172(2) Uani 1 1 d .
H15A H 1.1868 0.7617 0.7227 0.026 Uiso 1 1 calc R
H15B H 1.2553 0.7117 0.7967 0.026 Uiso 1 1 calc R
H15C H 1.2071 0.816 0.842 0.026 Uiso 1 1 calc R
C16 C 0.86895(12) 0.47294(11) 0.43814(10) 0.0122(2) Uani 1 1 d .
H16 H 0.7840(19) 0.4408(16) 0.3871(15) 0.015 Uiso 1 1 d .
C17 C 0.97081(13) 0.55673(11) 0.43137(10) 0.0123(2) Uani 1 1 d .
H17 H 0.9587(18) 0.5802(16) 0.3769(15) 0.015 Uiso 1 1 d .
C18 C 1.09335(12) 0.60440(11) 0.51620(10) 0.0120(2) Uani 1 1 d .
H18 H 1.1634(18) 0.6633(16) 0.5168(14) 0.014 Uiso 1 1 d .
C19 C 0.41452(16) 0.42871(12) 0.12724(11) 0.0194(3) Uani 1 1 d .
H19A H 0.3673 0.4334 0.1748 0.029 Uiso 1 1 calc R
H19B H 0.3902 0.4706 0.0867 0.029 Uiso 1 1 calc R
H19C H 0.5101 0.4639 0.1665 0.029 Uiso 1 1 calc R
C20 C 0.41726(12) 0.21280(11) 0.10798(10) 0.0113(2) Uani 1 1 d .
C21 C 0.48540(12) 0.25205(11) 0.21247(10) 0.0120(2) Uani 1 1 d .
C22 C 0.51992(13) 0.18203(12) 0.25755(10) 0.0135(2) Uani 1 1 d .
C23 C 0.48674(13) 0.06568(12) 0.19780(11) 0.0144(2) Uani 1 1 d .
C24 C 0.41917(13) 0.02110(11) 0.09265(10) 0.0134(2) Uani 1 1 d .
C25 C 0.38740(13) 0.09467(11) 0.05155(10) 0.0125(2) Uani 1 1 d .
C26 C 0.21184(13) 0.24715(11) -0.00678(10) 0.0131(2) Uani 1 1 d .
C27 C 0.11944(13) 0.18366(12) 0.02005(10) 0.0141(2) Uani 1 1 d .
C28 C -0.01532(13) 0.15958(12) -0.01818(11) 0.0158(2) Uani 1 1 d .
C29 C -0.06471(14) 0.20019(13) -0.08752(11) 0.0178(3) Uani 1 1 d .
C30 C 0.02194(14) 0.26582(13) -0.11581(11) 0.0180(3) Uani 1 1 d .
C31 C 0.15565(14) 0.28873(12) -0.07476(10) 0.0153(2) Uani 1 1 d .
C32 C 0.45329(13) 0.28539(11) -0.03172(10) 0.0125(2) Uani 1 1 d .
C33 C 0.39772(13) 0.22562(11) -0.13841(10) 0.0132(2) Uani 1 1 d .
C34 C 0.46543(14) 0.23266(12) -0.20349(10) 0.0156(2) Uani 1 1 d .
C35 C 0.59802(14) 0.30084(12) -0.16191(11) 0.0168(2) Uani 1 1 d .
C36 C 0.66117(13) 0.35636(12) -0.05636(12) 0.0171(2) Uani 1 1 d .
C37 C 0.58928(13) 0.34713(11) 0.00530(10) 0.0146(2) Uani 1 1 d .
C38 C 0.32694(18) -0.09751(15) 0.36837(13) 0.0254(3) Uani 1 1 d .
H38A H 0.407 -0.0641 0.3557 0.03 Uiso 1 1 calc R
H38B H 0.2643 -0.1661 0.3041 0.03 Uiso 1 1 calc R
N1 N 0.85548(11) 0.54341(10) 0.68598(9) 0.0142(2) Uani 1 1 d .
N2 N 1.05825(11) 0.66040(10) 0.75827(9) 0.0137(2) Uani 1 1 d .
B1 B 0.37455(14) 0.29241(12) 0.04993(11) 0.0123(2) Uani 1 1 d .
F1 F 0.52278(9) 0.36450(7) 0.27951(6) 0.01710(16) Uani 1 1 d .
F2 F 0.58599(9) 0.22698(8) 0.36004(6) 0.02031(17) Uani 1 1 d .
F3 F 0.51989(9) -0.00260(8) 0.24087(7) 0.02179(18) Uani 1 1 d .
F4 F 0.38598(9) -0.09201(7) 0.03305(7) 0.01862(16) Uani 1 1 d .
F5 F 0.32068(9) 0.04510(7) -0.05140(6) 0.01704(16) Uani 1 1 d .
F6 F 0.15787(8) 0.14340(8) 0.09045(7) 0.01834(16) Uani 1 1 d .
F7 F -0.09746(9) 0.10034(8) 0.01404(7) 0.02146(17) Uani 1 1 d .
F8 F -0.19512(9) 0.17765(9) -0.12556(7) 0.02457(19) Uani 1 1 d .
F9 F -0.02490(9) 0.30822(9) -0.18205(7) 0.02505(19) Uani 1 1 d .
F10 F 0.23368(9) 0.35653(8) -0.10443(7) 0.01851(16) Uani 1 1 d .
F11 F 0.26890(8) 0.15380(7) -0.18676(6) 0.01634(15) Uani 1 1 d .
F12 F 0.40369(10) 0.17351(8) -0.30636(7) 0.02133(17) Uani 1 1 d .
F13 F 0.66508(10) 0.31359(9) -0.22304(8) 0.02459(19) Uani 1 1 d .
F14 F 0.79143(9) 0.42071(8) -0.01580(8) 0.02337(18) Uani 1 1 d .
F15 F 0.66007(9) 0.40205(8) 0.10805(7) 0.02040(17) Uani 1 1 d .
Cl1 Cl 0.25355(5) 0.00657(4) 0.39971(4) 0.03598(10) Uani 1 1 d .
Cl2 Cl 0.37089(4) -0.14217(4) 0.46722(3) 0.02633(7) Uani 1 1 d .
Ir1 Ir 0.928867(4) 0.661032(4) 0.551057(3) 0.00884(2) 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 0 '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'
B B 0.0013 0.0007 '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
C5 C1 C2 108.01(11) . .
C5 C1 C6 125.53(14) . .
C2 C1 C6 126.38(14) . .
C5 C1 Ir1 69.57(7) . .
C2 C1 Ir1 71.28(7) . .
C6 C1 Ir1 127.19(10) . .
C1 C2 C3 108.12(11) . .
C1 C2 C7 125.97(14) . .
C3 C2 C7 125.57(14) . .
C1 C2 Ir1 71.55(7) . .
C3 C2 Ir1 71.44(7) . .
C7 C2 Ir1 127.91(10) . .
C4 C3 C2 108.01(11) . .
C4 C3 C8 126.03(13) . .
C2 C3 C8 125.92(13) . .
C4 C3 Ir1 69.96(7) . .
C2 C3 Ir1 71.24(7) . .
C8 C3 Ir1 126.27(10) . .
C3 C4 C5 107.75(11) . .
C3 C4 C9 126.87(12) . .
C5 C4 C9 124.58(12) . .
C3 C4 Ir1 72.84(7) . .
C5 C4 Ir1 70.49(7) . .
C9 C4 Ir1 130.09(9) . .
C1 C5 C4 108.07(11) . .
C1 C5 C10 126.69(13) . .
C4 C5 C10 124.49(13) . .
C1 C5 Ir1 73.20(7) . .
C4 C5 Ir1 71.16(7) . .
C10 C5 Ir1 129.08(10) . .
C1 C6 H6A 109.5 . .
C1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C2 C7 H7A 109.5 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C3 C8 H8A 109.5 . .
C3 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C3 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C4 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C4 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C5 C10 H10A 109.5 . .
C5 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C5 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N2 C11 N1 104.05(11) . .
N2 C11 Ir1 127.91(9) . .
N1 C11 Ir1 127.89(9) . .
C13 C12 N2 106.84(12) . .
C13 C12 H12 126.6 . .
N2 C12 H12 126.6 . .
C12 C13 N1 106.76(12) . .
C12 C13 H13 126.6 . .
N1 C13 H13 126.6 . .
N1 C14 H14A 109.5 . .
N1 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
N1 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
N2 C15 H15A 109.5 . .
N2 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
N2 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 C18 118.15(11) . 2_766
C17 C16 Ir1 63.95(7) . .
C18 C16 Ir1 115.75(8) 2_766 .
C17 C16 H16 118.2(11) . .
C18 C16 H16 115.9(11) 2_766 .
Ir1 C16 H16 114.5(12) . .
C16 C17 C18 113.17(11) . .
C16 C17 Ir1 78.16(7) . .
C18 C17 Ir1 78.02(7) . .
C16 C17 H17 123.9(11) . .
C18 C17 H17 122.9(11) . .
Ir1 C17 H17 110.9(11) . .
C17 C18 C16 118.39(11) . 2_766
C17 C18 Ir1 64.02(7) . .
C16 C18 Ir1 115.94(8) 2_766 .
C17 C18 H18 116.4(11) . .
C16 C18 H18 116.9(11) 2_766 .
Ir1 C18 H18 114.5(11) . .
B1 C19 H19A 109.5 . .
B1 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
B1 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 C25 113.08(11) . .
C21 C20 B1 126.24(11) . .
C25 C20 B1 120.67(11) . .
F1 C21 C22 114.35(11) . .
F1 C21 C20 121.49(11) . .
C22 C21 C20 124.15(12) . .
F2 C22 C23 119.45(12) . .
F2 C22 C21 120.48(12) . .
C23 C22 C21 120.07(12) . .
F3 C23 C22 120.40(12) . .
F3 C23 C24 120.96(12) . .
C22 C23 C24 118.64(12) . .
F4 C24 C25 121.42(12) . .
F4 C24 C23 119.59(11) . .
C25 C24 C23 118.99(12) . .
F5 C25 C24 115.78(11) . .
F5 C25 C20 119.15(11) . .
C24 C25 C20 125.07(12) . .
C27 C26 C31 112.87(12) . .
C27 C26 B1 125.10(11) . .
C31 C26 B1 121.08(12) . .
F6 C27 C28 114.61(12) . .
F6 C27 C26 120.76(12) . .
C28 C27 C26 124.59(12) . .
F7 C28 C29 119.65(12) . .
F7 C28 C27 120.80(12) . .
C29 C28 C27 119.52(13) . .
F8 C29 C28 120.40(13) . .
F8 C29 C30 120.73(13) . .
C28 C29 C30 118.86(13) . .
F9 C30 C29 119.44(13) . .
F9 C30 C31 120.98(13) . .
C29 C30 C31 119.57(12) . .
F10 C31 C30 115.55(12) . .
F10 C31 C26 119.92(12) . .
C30 C31 C26 124.53(13) . .
C33 C32 C37 113.00(12) . .
C33 C32 B1 126.99(11) . .
C37 C32 B1 119.97(11) . .
F11 C33 C34 114.65(12) . .
F11 C33 C32 120.77(11) . .
C34 C33 C32 124.58(12) . .
F12 C34 C35 119.79(12) . .
F12 C34 C33 120.94(13) . .
C35 C34 C33 119.27(13) . .
F13 C35 C36 120.28(13) . .
F13 C35 C34 120.68(13) . .
C36 C35 C34 119.03(12) . .
F14 C36 C35 119.02(13) . .
F14 C36 C37 121.48(13) . .
C35 C36 C37 119.49(13) . .
F15 C37 C36 115.43(12) . .
F15 C37 C32 120.19(12) . .
C36 C37 C32 124.38(13) . .
Cl1 C38 Cl2 112.08(9) . .
Cl1 C38 H38A 109.2 . .
Cl2 C38 H38A 109.2 . .
Cl1 C38 H38B 109.2 . .
Cl2 C38 H38B 109.2 . .
H38A C38 H38B 107.9 . .
C11 N1 C13 111.12(12) . .
C11 N1 C14 126.32(12) . .
C13 N1 C14 122.56(12) . .
C11 N2 C12 111.22(12) . .
C11 N2 C15 126.38(11) . .
C12 N2 C15 122.39(12) . .
C19 B1 C20 114.58(10) . .
C19 B1 C26 102.70(10) . .
C20 B1 C26 111.89(10) . .
C19 B1 C32 109.16(11) . .
C20 B1 C32 105.39(10) . .
C26 B1 C32 113.34(10) . .
C11 Ir1 C17 114.16(5) . .
C11 Ir1 C5 93.18(5) . .
C17 Ir1 C5 147.06(5) . .
C11 Ir1 C4 94.07(5) . .
C17 Ir1 C4 145.97(5) . .
C5 Ir1 C4 38.35(5) . .
C11 Ir1 C2 154.61(5) . .
C17 Ir1 C2 91.21(5) . .
C5 Ir1 C2 62.56(5) . .
C4 Ir1 C2 62.58(5) . .
C11 Ir1 C3 126.57(5) . .
C17 Ir1 C3 108.89(5) . .
C5 Ir1 C3 62.83(5) . .
C4 Ir1 C3 37.20(5) . .
C2 Ir1 C3 37.32(5) . .
C11 Ir1 C1 124.94(5) . .
C17 Ir1 C1 109.87(5) . .
C5 Ir1 C1 37.23(5) . .
C4 Ir1 C1 62.79(5) . .
C2 Ir1 C1 37.17(5) . .
C3 Ir1 C1 62.23(5) . .
C11 Ir1 C18 92.30(5) . .
C17 Ir1 C18 37.96(5) . .
C5 Ir1 C18 165.68(5) . .
C4 Ir1 C18 127.98(5) . .
C2 Ir1 C18 109.65(5) . .
C3 Ir1 C18 103.45(5) . .
C1 Ir1 C18 142.07(5) . .
C11 Ir1 C16 91.17(5) . .
C17 Ir1 C16 37.89(5) . .
C5 Ir1 C16 129.80(5) . .
C4 Ir1 C16 167.27(5) . .
C2 Ir1 C16 109.78(5) . .
C3 Ir1 C16 141.52(5) . .
C1 Ir1 C16 104.80(5) . .
C18 Ir1 C16 63.24(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C5 1.4240(19) .
C1 C2 1.435(2) .
C1 C6 1.496(2) .
C1 Ir1 2.2529(13) .
C2 C3 1.4403(19) .
C2 C7 1.496(2) .
C2 Ir1 2.2493(13) .
C3 C4 1.4251(18) .
C3 C8 1.492(2) .
C3 Ir1 2.2520(13) .
C4 C5 1.4516(18) .
C4 C9 1.4976(19) .
C4 Ir1 2.2142(12) .
C5 C10 1.4948(19) .
C5 Ir1 2.2053(13) .
C6 H6A 0.98 .
C6 H6B 0.98 .
C6 H6C 0.98 .
C7 H7A 0.98 .
C7 H7B 0.98 .
C7 H7C 0.98 .
C8 H8A 0.98 .
C8 H8B 0.98 .
C8 H8C 0.98 .
C9 H9A 0.98 .
C9 H9B 0.98 .
C9 H9C 0.98 .
C10 H10A 0.98 .
C10 H10B 0.98 .
C10 H10C 0.98 .
C11 N2 1.3593(16) .
C11 N1 1.3620(16) .
C11 Ir1 2.0336(13) .
C12 C13 1.346(2) .
C12 N2 1.3820(18) .
C12 H12 0.95 .
C13 N1 1.3831(18) .
C13 H13 0.95 .
C14 N1 1.4579(18) .
C14 H14A 0.98 .
C14 H14B 0.98 .
C14 H14C 0.98 .
C15 N2 1.4581(18) .
C15 H15A 0.98 .
C15 H15B 0.98 .
C15 H15C 0.98 .
C16 C17 1.4263(18) .
C16 C18 1.4905(18) 2_766
C16 Ir1 2.2729(12) .
C16 H16 0.939(19) .
C17 C18 1.4275(18) .
C17 Ir1 2.0865(12) .
C17 H17 0.951(19) .
C18 C16 1.4905(18) 2_766
C18 Ir1 2.2704(12) .
C18 H18 0.952(19) .
C19 B1 1.635(2) .
C19 H19A 0.98 .
C19 H19B 0.98 .
C19 H19C 0.98 .
C20 C21 1.3871(17) .
C20 C25 1.3938(17) .
C20 B1 1.6539(19) .
C21 F1 1.3541(14) .
C21 C22 1.3857(18) .
C22 F2 1.3493(15) .
C22 C23 1.3763(19) .
C23 F3 1.3408(15) .
C23 C24 1.3857(19) .
C24 F4 1.3409(15) .
C24 C25 1.3809(17) .
C25 F5 1.3522(14) .
C26 C27 1.3901(18) .
C26 C31 1.3969(18) .
C26 B1 1.658(2) .
C27 F6 1.3524(15) .
C27 C28 1.3869(18) .
C28 F7 1.3425(16) .
C28 C29 1.3765(19) .
C29 F8 1.3451(16) .
C29 C30 1.378(2) .
C30 F9 1.3494(15) .
C30 C31 1.3822(19) .
C31 F10 1.3516(16) .
C32 C33 1.3894(18) .
C32 C37 1.3961(18) .
C32 B1 1.663(2) .
C33 F11 1.3545(15) .
C33 C34 1.3841(18) .
C34 F12 1.3458(16) .
C34 C35 1.377(2) .
C35 F13 1.3429(15) .
C35 C36 1.378(2) .
C36 F14 1.3457(16) .
C36 C37 1.3796(19) .
C37 F15 1.3556(16) .
C38 Cl1 1.7616(16) .
C38 Cl2 1.7661(16) .
C38 H38A 0.99 .
C38 H38B 0.99 .
