#------------------------------------------------------------------------------
#$Date: 2016-03-21 11:16:47 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178686 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/97/4079737.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_4079737
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)'
_chemical_formula_sum            'C37 H29 B F15 Ir N2'
_chemical_formula_weight         989.63
_chemical_name_common            jmm03045
_chemical_name_systematic
;
 jmm03045
;
_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             2011-04-08T10:49:49-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                108.4180(10)
_cell_angle_beta                 101.066(2)
_cell_angle_gamma                102.7070(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9815(4)
_cell_length_b                   12.0906(4)
_cell_length_c                   13.5037(4)
_cell_measurement_reflns_used    217
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     1736.80(10)
_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 0.994
_diffrn_measured_fraction_theta_max 0.988
_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  0.0267
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            64113
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_min         1.82
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.957
_exptl_absorpt_correction_T_max  0.7692
_exptl_absorpt_correction_T_min  0.5883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             964
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         7.538
_refine_diff_density_min         -1.638
_refine_diff_density_rms         0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     513
_refine_ls_number_reflns         10499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0186P)²+5.1414P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0583
_reflns_number_gt                9740
_reflns_number_total             10499
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            om3010492_si_001.cif
_cod_data_source_block           jmm03045_0m
_cod_database_code               4079737
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 0.5946(2) 0.8640(2) 0.7836(2) 0.0187(5) Uani 1 1 d .
C2 C 0.7006(2) 0.8271(2) 0.7931(2) 0.0176(5) Uani 1 1 d .
C3 C 0.6774(2) 0.7209(2) 0.8220(2) 0.0178(5) Uani 1 1 d .
C4 C 0.5585(2) 0.6960(2) 0.8347(2) 0.0191(5) Uani 1 1 d .
C5 C 0.5063(2) 0.7837(2) 0.8101(2) 0.0194(5) Uani 1 1 d .
C6 C 0.5799(3) 0.9736(3) 0.7597(3) 0.0260(6) Uani 1 1 d .
H6A H 0.5929 1.0416 0.828 0.039 Uiso 1 1 calc R
H6B H 0.499 0.9539 0.7131 0.039 Uiso 1 1 calc R
H6C H 0.6381 0.997 0.7223 0.039 Uiso 1 1 calc R
C7 C 0.8182(3) 0.8901(3) 0.7840(3) 0.0249(6) Uani 1 1 d .
H7A H 0.8068 0.9433 0.7436 0.037 Uiso 1 1 calc R
H7B H 0.8525 0.8289 0.7454 0.037 Uiso 1 1 calc R
H7C H 0.8723 0.9393 0.857 0.037 Uiso 1 1 calc R
C8 C 0.7655(3) 0.6543(3) 0.8416(2) 0.0228(5) Uani 1 1 d .
H8A H 0.7951 0.6291 0.7777 0.034 Uiso 1 1 calc R
H8B H 0.7268 0.5819 0.8544 0.034 Uiso 1 1 calc R
H8C H 0.8324 0.7083 0.9054 0.034 Uiso 1 1 calc R
C9 C 0.5005(3) 0.5980(3) 0.8704(2) 0.0259(6) Uani 1 1 d .
H9A H 0.519 0.6299 0.9499 0.039 Uiso 1 1 calc R
H9B H 0.5306 0.5279 0.8461 0.039 Uiso 1 1 calc R
H9C H 0.4139 0.5722 0.8384 0.039 Uiso 1 1 calc R
C10 C 0.3898(3) 0.8005(3) 0.8254(3) 0.0279(6) Uani 1 1 d .
H10A H 0.3314 0.7204 0.8046 0.042 Uiso 1 1 calc R
H10B H 0.3608 0.843 0.7798 0.042 Uiso 1 1 calc R
H10C H 0.401 0.8491 0.902 0.042 Uiso 1 1 calc R
C11 C 0.4666(2) 0.7271(2) 0.5441(2) 0.0164(5) Uani 1 1 d .
C12 C 0.3307(3) 0.7646(3) 0.4286(3) 0.0299(7) Uani 1 1 d .
H12 H 0.2562 0.7661 0.39 0.036 Uiso 1 1 calc R
C13 C 0.4382(3) 0.8103(3) 0.4170(3) 0.0296(7) Uani 1 1 d .
H13 H 0.4542 0.8504 0.3688 0.035 Uiso 1 1 calc R
C14 C 0.2521(2) 0.6577(3) 0.5427(3) 0.0251(6) Uani 1 1 d .
H14A H 0.2827 0.6197 0.592 0.038 Uiso 1 1 calc R
H14B H 0.19 0.5951 0.4791 0.038 Uiso 1 1 calc R
H14C H 0.2183 0.7197 0.5808 0.038 Uiso 1 1 calc R
C15 C 0.6487(3) 0.8256(3) 0.5006(3) 0.0251(6) Uani 1 1 d .
H15A H 0.6902 0.7955 0.5516 0.038 Uiso 1 1 calc R
H15B H 0.6787 0.915 0.5285 0.038 Uiso 1 1 calc R
H15C H 0.6629 0.7918 0.4296 0.038 Uiso 1 1 calc R
C16 C 0.4320(2) 0.4784(2) 0.5699(2) 0.0165(5) Uani 1 1 d .
H16 H 0.3822 0.4435 0.605 0.02 Uiso 1 1 d R
C17 C 0.5578(2) 0.4985(2) 0.6061(2) 0.0157(5) Uani 1 1 d .
H17 H 0.5951 0.4777 0.6639 0.019 Uiso 1 1 d R
C18 C 0.6231(2) 0.5543(2) 0.5471(2) 0.0161(5) Uani 1 1 d .
H18 H 0.7058 0.5748 0.5689 0.019 Uiso 1 1 d R
C19 C 0.0724(3) 0.6963(3) 0.1783(2) 0.0232(6) Uani 1 1 d .
H19A H 0.1239 0.6531 0.2051 0.035 Uiso 1 1 calc R
H19B H 0.1151 0.7839 0.2073 0.035 Uiso 1 1 calc R
H19C H 0.0506 0.665 0.0986 0.035 Uiso 1 1 calc R
C20 C -0.0168(2) 0.7279(2) 0.3533(2) 0.0137(4) Uani 1 1 d .
C21 C -0.0593(2) 0.6684(2) 0.4178(2) 0.0147(4) Uani 1 1 d .
C22 C -0.0326(2) 0.7201(2) 0.5298(2) 0.0168(5) Uani 1 1 d .
C23 C 0.0400(2) 0.8393(2) 0.5851(2) 0.0183(5) Uani 1 1 d .
C24 C 0.0833(2) 0.9041(2) 0.5257(2) 0.0171(5) Uani 1 1 d .
C25 C 0.0535(2) 0.8484(2) 0.4136(2) 0.0156(5) Uani 1 1 d .
C26 C -0.1105(2) 0.5245(2) 0.1593(2) 0.0140(4) Uani 1 1 d .
C27 C -0.2063(2) 0.4639(2) 0.0660(2) 0.0142(4) Uani 1 1 d .
C28 C -0.2435(2) 0.3387(2) 0.0074(2) 0.0161(5) Uani 1 1 d .
C29 C -0.1842(2) 0.2665(2) 0.0421(2) 0.0164(5) Uani 1 1 d .
C30 C -0.0894(2) 0.3204(2) 0.1347(2) 0.0172(5) Uani 1 1 d .
C31 C -0.0546(2) 0.4455(2) 0.1894(2) 0.0161(5) Uani 1 1 d .
C32 C -0.1414(3) 0.7473(2) 0.1834(2) 0.0184(5) Uani 1 1 d .
C33 C -0.2478(3) 0.7353(3) 0.2117(2) 0.0218(5) Uani 1 1 d .
C34 C -0.3325(3) 0.7904(3) 0.1861(3) 0.0322(7) Uani 1 1 d .
C35 C -0.3125(4) 0.8643(3) 0.1278(3) 0.0390(9) Uani 1 1 d .
C36 C -0.2087(4) 0.8823(3) 0.0993(3) 0.0380(9) Uani 1 1 d .
C37 C -0.1255(3) 0.8248(3) 0.1266(2) 0.0271(6) Uani 1 1 d .
N1 N 0.3494(2) 0.7153(2) 0.5075(2) 0.0202(5) Uani 1 1 d .
N2 N 0.5212(2) 0.7876(2) 0.4887(2) 0.0202(5) Uani 1 1 d .
B1 B -0.0487(3) 0.6743(3) 0.2182(2) 0.0155(5) Uani 1 1 d .
F1 F -0.13320(14) 0.55219(14) 0.37232(13) 0.0197(3) Uani 1 1 d .
F2 F -0.07550(16) 0.65511(16) 0.58611(14) 0.0260(4) Uani 1 1 d .
F3 F 0.06889(17) 0.89040(17) 0.69361(13) 0.0278(4) Uani 1 1 d .
F4 F 0.15396(16) 1.02023(15) 0.57750(14) 0.0255(4) Uani 1 1 d .
F5 F 0.09600(16) 0.92176(15) 0.36272(14) 0.0242(4) Uani 1 1 d .
F6 F -0.27070(15) 0.52594(14) 0.02364(13) 0.0208(3) Uani 1 1 d .
F7 F -0.33639(16) 0.28802(15) -0.08228(14) 0.0245(4) Uani 1 1 d .
F8 F -0.21911(16) 0.14536(14) -0.01317(14) 0.0241(4) Uani 1 1 d .
F9 F -0.03222(16) 0.25049(15) 0.17043(15) 0.0245(4) Uani 1 1 d .
F10 F 0.04171(15) 0.49199(15) 0.27801(13) 0.0219(3) Uani 1 1 d .
F11 F -0.27544(15) 0.66160(17) 0.26697(14) 0.0251(4) Uani 1 1 d .
F12 F -0.4329(2) 0.7733(2) 0.21755(18) 0.0482(6) Uani 1 1 d .
F13 F -0.3942(3) 0.9174(2) 0.09959(19) 0.0609(8) Uani 1 1 d .
F14 F -0.1860(3) 0.95590(19) 0.04434(19) 0.0574(8) Uani 1 1 d .
F15 F -0.02695(19) 0.84710(18) 0.09320(16) 0.0376(5) Uani 1 1 d .
Ir1 Ir 0.546779(8) 0.675598(8) 0.662750(8) 0.01208(3) 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'
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
C2 C1 C5 108.8(2) . .
C2 C1 C6 126.0(2) . .
C5 C1 C6 125.0(3) . .
C2 C1 Ir1 72.88(15) . .
C5 C1 Ir1 70.94(15) . .
C6 C1 Ir1 126.1(2) . .
C1 C2 C3 107.5(2) . .
C1 C2 C7 127.6(3) . .
C3 C2 C7 124.7(3) . .
C1 C2 Ir1 69.76(15) . .
C3 C2 Ir1 70.18(14) . .
C7 C2 Ir1 128.85(19) . .
C2 C3 C4 108.2(2) . .
C2 C3 C8 124.9(2) . .
C4 C3 C8 126.7(2) . .
C2 C3 Ir1 72.29(15) . .
C4 C3 Ir1 71.16(15) . .
C8 C3 Ir1 125.13(19) . .
C5 C4 C3 108.1(2) . .
C5 C4 C9 125.7(3) . .
C3 C4 C9 126.1(3) . .
C5 C4 Ir1 70.64(15) . .
C3 C4 Ir1 70.99(15) . .
C9 C4 Ir1 125.33(19) . .
C4 C5 C1 107.3(2) . .
C4 C5 C10 125.9(3) . .
C1 C5 C10 126.2(3) . .
C4 C5 Ir1 71.69(15) . .
C1 C5 Ir1 70.83(15) . .
C10 C5 Ir1 129.7(2) . .
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 . .
N1 C11 N2 104.6(2) . .
N1 C11 Ir1 128.3(2) . .
N2 C11 Ir1 127.0(2) . .
C13 C12 N1 106.8(3) . .
C13 C12 H12 126.6 . .
N1 C12 H12 126.6 . .
C12 C13 N2 107.0(3) . .
C12 C13 H13 126.5 . .
N2 C13 H13 126.5 . .
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 118.1(2) . 2_666
C17 C16 Ir1 63.63(14) . .
C18 C16 Ir1 115.52(17) 2_666 .
C17 C16 H16 118.9 . .
C18 C16 H16 114.4 2_666 .
Ir1 C16 H16 116.8 . .
C18 C17 C16 113.0(2) . .
C18 C17 Ir1 77.86(15) . .
C16 C17 Ir1 78.23(15) . .
C18 C17 H17 122.9 . .
C16 C17 H17 124.1 . .
Ir1 C17 H17 111.6 . .
C17 C18 C16 118.7(2) . 2_666
C17 C18 Ir1 63.91(14) . .
C16 C18 Ir1 115.96(17) 2_666 .
C17 C18 H18 118.1 . .
C16 C18 H18 115.7 2_666 .
Ir1 C18 H18 114.1 . .
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 112.7(2) . .
C21 C20 B1 127.5(2) . .
C25 C20 B1 119.6(2) . .
F1 C21 C22 114.7(2) . .
F1 C21 C20 120.8(2) . .
C22 C21 C20 124.5(2) . .
F2 C22 C23 119.4(2) . .
F2 C22 C21 120.6(2) . .
C23 C22 C21 119.9(2) . .
F3 C23 C24 120.6(2) . .
F3 C23 C22 121.0(2) . .
C24 C23 C22 118.4(2) . .
F4 C24 C23 119.6(2) . .
F4 C24 C25 120.9(2) . .
C23 C24 C25 119.5(2) . .
F5 C25 C24 114.8(2) . .
F5 C25 C20 120.3(2) . .
C24 C25 C20 124.9(2) . .
C27 C26 C31 112.6(2) . .
C27 C26 B1 125.8(2) . .
C31 C26 B1 120.6(2) . .
F6 C27 C28 114.3(2) . .
F6 C27 C26 121.1(2) . .
C28 C27 C26 124.7(2) . .
F7 C28 C29 119.9(2) . .
F7 C28 C27 120.6(2) . .
C29 C28 C27 119.5(2) . .
F8 C29 C28 120.4(2) . .
F8 C29 C30 120.7(2) . .
C28 C29 C30 119.0(2) . .
F9 C30 C29 119.5(2) . .
F9 C30 C31 121.1(2) . .
C29 C30 C31 119.4(2) . .
F10 C31 C30 115.8(2) . .
F10 C31 C26 119.3(2) . .
C30 C31 C26 124.9(2) . .
C37 C32 C33 112.9(3) . .
C37 C32 B1 126.8(3) . .
C33 C32 B1 120.3(2) . .
F11 C33 C34 115.2(3) . .
F11 C33 C32 119.3(2) . .
C34 C33 C32 125.5(3) . .
F12 C34 C35 120.2(3) . .
F12 C34 C33 121.1(3) . .
C35 C34 C33 118.8(3) . .
F13 C35 C36 120.8(4) . .
F13 C35 C34 120.4(4) . .
C36 C35 C34 118.9(3) . .
F14 C36 C35 120.1(3) . .
F14 C36 C37 119.3(4) . .
C35 C36 C37 120.6(3) . .
F15 C37 C32 120.8(3) . .
F15 C37 C36 115.9(3) . .
C32 C37 C36 123.3(3) . .
C11 N1 C12 111.0(3) . .
C11 N1 C14 126.5(2) . .
C12 N1 C14 122.5(3) . .
C11 N2 C13 110.6(3) . .
C11 N2 C15 126.4(2) . .
C13 N2 C15 123.0(3) . .
C19 B1 C32 114.8(2) . .
C19 B1 C26 102.9(2) . .
C32 B1 C26 111.1(2) . .
C19 B1 C20 111.5(2) . .
C32 B1 C20 102.9(2) . .
C26 B1 C20 114.1(2) . .
C11 Ir1 C17 114.18(10) . .
C11 Ir1 C1 90.45(10) . .
C17 Ir1 C1 154.46(11) . .
C11 Ir1 C5 103.75(10) . .
C17 Ir1 C5 132.50(10) . .
C1 Ir1 C5 38.24(10) . .
C11 Ir1 C3 150.79(10) . .
C17 Ir1 C3 91.57(10) . .
C1 Ir1 C3 62.91(10) . .
C5 Ir1 C3 63.34(10) . .
C11 Ir1 C4 140.72(10) . .
C17 Ir1 C4 97.86(10) . .
C1 Ir1 C4 63.10(10) . .
C5 Ir1 C4 37.67(10) . .
C3 Ir1 C4 37.85(10) . .
C11 Ir1 C2 113.57(10) . .
C17 Ir1 C2 120.14(10) . .
C1 Ir1 C2 37.36(10) . .
C5 Ir1 C2 63.23(10) . .
C3 Ir1 C2 37.53(9) . .
C4 Ir1 C2 62.89(10) . .
C11 Ir1 C18 92.08(10) . .
C17 Ir1 C18 38.24(9) . .
C1 Ir1 C18 140.67(10) . .
C5 Ir1 C18 163.88(10) . .
C3 Ir1 C18 101.18(10) . .
C4 Ir1 C18 126.96(10) . .
C2 Ir1 C18 107.82(10) . .
C11 Ir1 C16 91.03(10) . .
C17 Ir1 C16 38.13(10) . .
C1 Ir1 C16 155.60(10) . .
C5 Ir1 C16 118.22(9) . .
C3 Ir1 C16 118.18(10) . .
C4 Ir1 C16 101.99(9) . .
C2 Ir1 C16 154.74(10) . .
C18 Ir1 C16 63.60(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.432(4) .
C1 C5 1.450(4) .
C1 C6 1.497(4) .
C1 Ir1 2.213(3) .
C2 C3 1.442(4) .
C2 C7 1.494(4) .
C2 Ir1 2.255(3) .
C3 C4 1.445(4) .
C3 C8 1.495(4) .
C3 Ir1 2.227(3) .
C4 C5 1.435(4) .
C4 C9 1.499(4) .
C4 Ir1 2.229(3) .
C5 C10 1.497(4) .
C5 Ir1 2.215(3) .
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 N1 1.355(3) .
C11 N2 1.359(3) .
C11 Ir1 2.044(3) .
C12 C13 1.345(5) .
C12 N1 1.382(4) .
C12 H12 0.95 .
C13 N2 1.385(4) .
C13 H13 0.95 .
C14 N1 1.461(4) .
C14 H14A 0.98 .
C14 H14B 0.98 .
C14 H14C 0.98 .
C15 N2 1.456(4) .
C15 H15A 0.98 .
C15 H15B 0.98 .
C15 H15C 0.98 .
C16 C17 1.432(4) .
C16 C18 1.476(4) 2_666
C16 Ir1 2.270(2) .
C16 H16 0.9402 .
C17 C18 1.432(4) .
C17 Ir1 2.078(2) .
C17 H17 0.954 .
C18 C16 1.476(4) 2_666
C18 Ir1 2.262(3) .
C18 H18 0.9287 .
C19 B1 1.639(4) .
C19 H19A 0.98 .
C19 H19B 0.98 .
C19 H19C 0.98 .
C20 C21 1.393(3) .
C20 C25 1.394(3) .
C20 B1 1.665(4) .
C21 F1 1.354(3) .
C21 C22 1.383(4) .
C22 F2 1.345(3) .
C22 C23 1.382(4) .
C23 F3 1.337(3) .
C23 C24 1.380(4) .
C24 F4 1.345(3) .
C24 C25 1.384(4) .
C25 F5 1.356(3) .
C26 C27 1.391(4) .
C26 C31 1.395(4) .
C26 B1 1.654(4) .
C27 F6 1.358(3) .
C27 C28 1.388(3) .
C28 F7 1.340(3) .
C28 C29 1.375(4) .
C29 F8 1.340(3) .
C29 C30 1.376(4) .
C30 F9 1.342(3) .
C30 C31 1.381(4) .
C31 F10 1.357(3) .
C32 C37 1.390(4) .
C32 C33 1.390(4) .
C32 B1 1.651(4) .
C33 F11 1.359(3) .
C33 C34 1.378(4) .
C34 F12 1.346(4) .
C34 C35 1.378(5) .
C35 F13 1.343(4) .
C35 C36 1.363(6) .
C36 F14 1.345(4) .
C36 C37 1.392(5) .
C37 F15 1.346(4) .
