#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/03/7000372.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_7000372
loop_
_publ_author_name
'Dabb, Serin L.'
'Ho, Joanne H. H.'
'Hodgson, Richard'
'Messerle, Barbara A.'
'Wagler, Jörg'
_publ_section_title
;
 Weakly coordinating counter-ions for highly efficient catalysis of
 intramolecular hydroamination
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              634
_journal_paper_doi               10.1039/b814168a
_journal_year                    2009
_chemical_formula_moiety         'C32 H12 B F24, C11 H12 Ir N4 O2'
_chemical_formula_sum            'C43 H24 B F24 Ir N4 O2'
_chemical_formula_weight         1287.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 111.5840(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.40560(10)
_cell_length_b                   24.5181(3)
_cell_length_c                   16.1804(2)
_cell_measurement_reflns_used    197743
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      2.546
_cell_volume                     4576.36(9)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Nonius Collect, KappaCCD'
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP32 for windows (Farugia)'
_computing_publication_material  'Ciftab (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa 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  0.0664
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            74647
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    3.059
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.018
_refine_diff_density_min         -1.898
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         13330
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0717P)²+10.5637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                10589
_reflns_number_total             13330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814168a.txt
_cod_data_source_block           rh00401
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7000372
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ir1 Ir 0.967886(14) 0.012115(7) 0.585760(10) 0.02534(6) Uani 1 1 d . . .
O1 O 0.7589(4) 0.08296(18) 0.5047(3) 0.0505(10) Uani 1 1 d . . .
O2 O 1.1050(4) 0.11555(15) 0.6326(2) 0.0414(8) Uani 1 1 d . . .
N1 N 1.1129(3) -0.03626(17) 0.6490(2) 0.0267(7) Uani 1 1 d . . .
N2 N 1.2294(3) -0.10603(18) 0.6967(3) 0.0317(8) Uani 1 1 d . . .
N3 N 0.8161(3) -0.14461(17) 0.5341(3) 0.0309(8) Uani 1 1 d . . .
N4 N 0.8707(3) -0.05891(17) 0.5530(2) 0.0272(8) Uani 1 1 d . . .
C1 C 1.2261(4) -0.0172(2) 0.6893(4) 0.0385(12) Uani 1 1 d . . .
H1 H 1.2491 0.0200 0.6951 0.046 Uiso 1 1 calc R . .
C2 C 1.2978(4) -0.0604(2) 0.7187(3) 0.0392(12) Uani 1 1 d . . .
H2 H 1.3795 -0.0593 0.7487 0.047 Uiso 1 1 calc R . .
C3 C 1.1186(4) -0.0903(2) 0.6552(3) 0.0265(9) Uani 1 1 d . . .
C4 C 1.2713(5) -0.1625(2) 0.7137(4) 0.0387(11) Uani 1 1 d . . .
H4A H 1.2193 -0.1838 0.7344 0.058 Uiso 1 1 calc R . .
H4B H 1.3496 -0.1629 0.7592 0.058 Uiso 1 1 calc R . .
H4C H 1.2729 -0.1786 0.6587 0.058 Uiso 1 1 calc R . .
C5 C 1.0231(4) -0.1311(2) 0.6262(3) 0.0312(9) Uani 1 1 d . . .
H5A H 1.0442 -0.1597 0.5917 0.037 Uiso 1 1 calc R . .
H5B H 1.0187 -0.1488 0.6799 0.037 Uiso 1 1 calc R . .
C6 C 0.8196(5) -0.2042(2) 0.5393(4) 0.0434(12) Uani 1 1 d . . .
H6A H 0.8833 -0.2177 0.5229 0.065 Uiso 1 1 calc R . .
H6B H 0.7461 -0.2191 0.4983 0.065 Uiso 1 1 calc R . .
H6C H 0.8317 -0.2156 0.6001 0.065 Uiso 1 1 calc R . .
C7 C 0.9057(4) -0.1106(2) 0.5717(3) 0.0270(9) Uani 1 1 d . . .
C8 C 0.7196(4) -0.1139(2) 0.4887(3) 0.0366(11) Uani 1 1 d . . .
H8 H 0.6442 -0.1273 0.4555 0.044 Uiso 1 1 calc R . .
C9 C 0.7526(4) -0.0614(2) 0.5002(3) 0.0323(10) Uani 1 1 d . . .
H9 H 0.7037 -0.0309 0.4765 0.039 Uiso 1 1 calc R . .
C10 C 0.8375(5) 0.0558(2) 0.5350(3) 0.0343(10) Uani 1 1 d . . .
C11 C 1.0547(4) 0.0758(2) 0.6165(3) 0.0306(10) Uani 1 1 d . . .
B1 B 0.9728(4) 0.14920(18) 0.8572(3) 0.0186(8) Uani 1 1 d . . .
C12 C 1.1116(3) 0.13824(16) 0.8818(2) 0.0190(7) Uani 1 1 d . . .
C13 C 1.1751(3) 0.10346(16) 0.9523(3) 0.0202(7) Uani 1 1 d . . .
H13 H 1.1386 0.0895 0.9902 0.024 Uiso 1 1 calc R . .
C14 C 1.2894(3) 0.08890(18) 0.9682(3) 0.0229(8) Uani 1 1 d . . .
C15 C 1.3474(3) 0.10995(19) 0.9160(3) 0.0252(8) Uani 1 1 d . . .
H15 H 1.4252 0.0998 0.9262 0.030 Uiso 1 1 calc R . .
C16 C 1.2881(3) 0.14605(18) 0.8487(3) 0.0236(8) Uani 1 1 d . . .
C17 C 1.1727(3) 0.15986(17) 0.8318(3) 0.0205(7) Uani 1 1 d . . .
H17 H 1.1346 0.1846 0.7850 0.025 Uiso 1 1 calc R . .
C18 C 1.3527(4) 0.0495(2) 1.0403(3) 0.0295(9) Uani 1 1 d . . .
F18A F 1.2941(3) 0.0342(2) 1.0894(3) 0.0631(12) Uani 1 1 d . . .
F18B F 1.4530(3) 0.07125(16) 1.0975(2) 0.0537(9) Uani 1 1 d . . .
F18C F 1.3869(4) 0.00534(15) 1.0095(3) 0.0653(12) Uani 1 1 d . . .
C19 C 1.3516(4) 0.1711(2) 0.7949(3) 0.0295(9) Uani 1 1 d . . .
F19A F 1.4395(4) 0.2012(3) 0.8426(3) 0.097(2) Uani 1 1 d . . .
F19B F 1.3928(5) 0.13387(18) 0.7553(3) 0.0844(16) Uani 1 1 d . . .
F19C F 1.2858(3) 0.20249(17) 0.7288(2) 0.0544(9) Uani 1 1 d . . .
C20 C 0.8996(3) 0.09542(16) 0.8052(2) 0.0189(7) Uani 1 1 d . C .
C21 C 0.9445(3) 0.04230(16) 0.8223(3) 0.0209(7) Uani 1 1 d . . .
H21 H 1.0225 0.0376 0.8619 0.025 Uiso 1 1 calc R . .
C22 C 0.8804(4) -0.00333(18) 0.7841(3) 0.0257(8) Uani 1 1 d . C .
C23 C 0.7653(4) 0.00085(18) 0.7268(3) 0.0260(9) Uani 1 1 d . . .
H23 H 0.7204 -0.0306 0.7016 0.031 Uiso 1 1 calc R A 1
C25 C 0.7831(3) 0.09871(17) 0.7468(3) 0.0220(8) Uani 1 1 d . . .
H25 H 0.7473 0.1335 0.7335 0.026 Uiso 1 1 calc R B 1
C26 C 0.9340(4) -0.05845(19) 0.8099(3) 0.0320(10) Uani 1 1 d . . .
F26A F 1.0416(3) -0.06088(14) 0.8094(3) 0.0506(9) Uani 1 1 d . C .
F26B F 0.9438(4) -0.07299(15) 0.8902(2) 0.0618(11) Uani 1 1 d . C .
F26C F 0.8779(4) -0.09795(14) 0.7528(3) 0.0711(13) Uani 1 1 d . C .
C24A C 0.7189(3) 0.05289(18) 0.7081(3) 0.0247(8) Uani 0.24 1 d PD C 1
C27A C 0.5973(5) 0.0614(5) 0.6413(7) 0.0380(13) Uani 0.24 1 d PGD C 1
F27A F 0.5249(5) 0.0822(5) 0.6835(7) 0.084(2) Uani 0.24 1 d PR C 1
F27B F 0.5829(5) 0.0872(5) 0.5753(7) 0.082(6) Uani 0.24 1 d PRU C 1
F27C F 0.5476(5) 0.0164(5) 0.6058(7) 0.0680(16) Uani 0.24 1 d PRU C 1
C24B C 0.7189(3) 0.05289(18) 0.7081(3) 0.0247(8) Uani 0.76 1 d PD C 2
C27B C 0.5914(2) 0.06081(13) 0.6540(2) 0.0380(13) Uani 0.76 1 d PGD C 2
F27D F 0.5203(2) 0.04611(13) 0.6877(2) 0.084(2) Uani 0.76 1 d PR C 2
F27E F 0.5750(2) 0.11008(13) 0.6067(2) 0.0702(16) Uani 0.76 1 d PRU C 2
F27F F 0.5627(2) 0.01878(13) 0.5793(2) 0.0680(16) Uani 0.76 1 d PRU C 2
C28 C 0.9366(3) 0.20281(16) 0.7921(3) 0.0192(7) Uani 1 1 d . F .
C29 C 0.9373(4) 0.25557(17) 0.8231(3) 0.0242(8) Uani 1 1 d . . .
H29 H 0.9504 0.2607 0.8842 0.029 Uiso 1 1 calc R . .
C30 C 0.9197(4) 0.30124(17) 0.7691(3) 0.0292(9) Uani 1 1 d . F .
C31 C 0.8982(4) 0.29625(18) 0.6791(3) 0.0278(9) Uani 1 1 d . . .
H31 H 0.8853 0.3274 0.6418 0.033 Uiso 1 1 calc R D 1
C33 C 0.9142(3) 0.19855(17) 0.6998(3) 0.0210(7) Uani 1 1 d . . .
H33 H 0.9117 0.1634 0.6746 0.025 Uiso 1 1 calc R E 1
C34 C 0.9258(5) 0.3563(2) 0.8110(4) 0.0418(12) Uani 1 1 d . . .
F34A F 0.8515(3) 0.36079(13) 0.8530(2) 0.0481(8) Uani 1 1 d . F .
F34B F 0.9069(6) 0.39724(14) 0.7559(3) 0.0945(19) Uani 1 1 d . F .
F34C F 1.0311(4) 0.36630(18) 0.8739(4) 0.0847(16) Uani 1 1 d . F .
C32A C 0.8960(3) 0.24355(18) 0.6455(3) 0.0246(8) Uani 0.75 1 d PD F 1
C35A C 0.8723(3) 0.23624(13) 0.54932(15) 0.0292(9) Uani 0.75 1 d PGD F 1
F35A F 0.9081(3) 0.18859(13) 0.52789(15) 0.0709(16) Uani 0.75 1 d PRU F 1
F35B F 0.7634(3) 0.23728(13) 0.49793(15) 0.0710(16) Uani 0.75 1 d PRU F 1
F35C F 0.9228(3) 0.27153(13) 0.51501(15) 0.0794(18) Uani 0.75 1 d PRU F 1
C32B C 0.8960(3) 0.24355(18) 0.6455(3) 0.0246(8) Uani 0.25 1 d PD F 2
C35B C 0.8680(7) 0.2380(3) 0.54848(18) 0.0292(9) Uani 0.25 1 d PGD F 2
F35D F 0.8418(7) 0.1844(3) 0.52106(18) 0.048(3) Uani 0.25 1 d PRU F 2
F35E F 0.7815(7) 0.2675(3) 0.49716(18) 0.049(3) Uani 0.25 1 d PRU F 2
F35F F 0.9728(7) 0.2356(3) 0.53787(18) 0.067(4) Uani 0.25 1 d PRU F 2
C36 C 0.9432(3) 0.16101(16) 0.9459(3) 0.0192(7) Uani 1 1 d . I .
C37 C 0.8410(3) 0.14282(16) 0.9548(3) 0.0204(7) Uani 1 1 d . . .
H37 H 0.7899 0.1200 0.9099 0.025 Uiso 1 1 calc R . .
C38 C 0.8119(3) 0.15709(17) 1.0271(3) 0.0227(8) Uani 1 1 d . I .
C39 C 0.8839(3) 0.19030(18) 1.0944(3) 0.0244(8) Uani 1 1 d . . .
H39 H 0.8634 0.2005 1.1433 0.029 Uiso 1 1 calc R G 1
C41 C 1.0164(3) 0.19363(16) 1.0161(3) 0.0206(7) Uani 1 1 d . . .
H41 H 1.0880 0.2060 1.0142 0.025 Uiso 1 1 calc R H 1
C42 C 0.7021(4) 0.1368(2) 1.0350(3) 0.0317(10) Uani 1 1 d . . .
F42A F 0.7213(3) 0.10119(16) 1.1014(2) 0.0511(9) Uani 1 1 d . I .
F42B F 0.6326(3) 0.11121(16) 0.9617(2) 0.0490(9) Uani 1 1 d . I .
F42C F 0.6407(3) 0.17696(15) 1.0518(3) 0.0566(10) Uani 1 1 d . I .
C40A C 0.9866(3) 0.20817(17) 1.0879(3) 0.0221(8) Uani 0.77 1 d PD I 1
C43A C 1.0628(2) 0.24450(11) 1.15997(17) 0.0289(9) Uani 0.77 1 d PGD I 1
F43A F 1.1462(2) 0.26759(11) 1.14301(17) 0.0512(12) Uani 0.77 1 d PRU I 1
F43B F 1.1089(2) 0.21974(11) 1.23617(17) 0.0766(17) Uani 0.77 1 d PRU I 1
F43C F 1.0033(2) 0.28723(11) 1.17571(17) 0.0493(12) Uani 0.77 1 d PRU I 1
C40B C 0.9866(3) 0.20817(17) 1.0879(3) 0.0221(8) Uani 0.23 1 d PD I 2
C43B C 1.0703(8) 0.2422(4) 1.1597(6) 0.0289(9) Uani 0.23 1 d PGD I 2
F43D F 1.1343(8) 0.2818(4) 1.1180(6) 0.0512(12) Uani 0.23 1 d PRU I 2
F43E F 1.1651(8) 0.2120(4) 1.2201(6) 0.069(5) Uani 0.23 1 d PRU I 2
F43F F 1.0261(8) 0.2682(4) 1.2075(6) 0.071(6) Uani 0.23 1 d PRU I 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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
C11 Ir1 C10 87.6(2) . . ?
C11 Ir1 N4 179.26(17) . . ?
C10 Ir1 N4 92.4(2) . . ?
C11 Ir1 N1 92.07(18) . . ?
C10 Ir1 N1 177.00(18) . . ?
N4 Ir1 N1 87.89(15) . . ?
C11 Ir1 Ir1 94.79(14) . 3_756 ?
C10 Ir1 Ir1 100.18(15) . 3_756 ?
N4 Ir1 Ir1 85.94(10) . 3_756 ?
N1 Ir1 Ir1 82.81(10) . 3_756 ?
C3 N1 C1 106.4(4) . . ?
C3 N1 Ir1 128.1(3) . . ?
C1 N1 Ir1 125.4(3) . . ?
C3 N2 C2 108.5(4) . . ?
C3 N2 C4 126.1(4) . . ?
C2 N2 C4 125.3(4) . . ?
C7 N3 C8 108.4(4) . . ?
C7 N3 C6 126.3(4) . . ?
C8 N3 C6 125.3(4) . . ?
C7 N4 C9 106.1(4) . . ?
C7 N4 Ir1 128.9(3) . . ?
C9 N4 Ir1 125.0(3) . . ?
C2 C1 N1 108.8(5) . . ?
C2 C1 H1 125.6 . . ?
N1 C1 H1 125.6 . . ?
C1 C2 N2 106.5(4) . . ?
C1 C2 H2 126.8 . . ?
N2 C2 H2 126.8 . . ?
N1 C3 N2 109.9(4) . . ?
N1 C3 C5 129.3(4) . . ?
N2 C3 C5 120.8(4) . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C5 C3 116.8(4) . . ?
C7 C5 H5A 108.1 . . ?
C3 C5 H5A 108.1 . . ?
C7 C5 H5B 108.1 . . ?
C3 C5 H5B 108.1 . . ?
H5A C5 H5B 107.3 . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N4 C7 N3 109.9(4) . . ?
N4 C7 C5 128.5(4) . . ?
N3 C7 C5 121.7(4) . . ?
C9 C8 N3 106.8(4) . . ?
C9 C8 H8 126.6 . . ?
N3 C8 H8 126.6 . . ?
C8 C9 N4 108.9(4) . . ?
C8 C9 H9 125.6 . . ?
N4 C9 H9 125.6 . . ?
O1 C10 Ir1 179.1(6) . . ?
O2 C11 Ir1 177.5(5) . . ?
C36 B1 C28 109.0(3) . . ?
C36 B1 C12 111.8(3) . . ?
C28 B1 C12 107.5(3) . . ?
C36 B1 C20 109.4(3) . . ?
C28 B1 C20 110.1(3) . . ?
C12 B1 C20 109.0(3) . . ?
C17 C12 C13 115.9(4) . . ?
C17 C12 B1 122.8(3) . . ?
C13 C12 B1 121.2(3) . . ?
C14 C13 C12 122.1(4) . . ?
C14 C13 H13 118.9 . . ?
C12 C13 H13 118.9 . . ?
C13 C14 C15 120.7(4) . . ?
C13 C14 C18 121.1(4) . . ?
C15 C14 C18 118.2(4) . . ?
C16 C15 C14 118.0(4) . . ?
C16 C15 H15 121.0 . . ?
C14 C15 H15 121.0 . . ?
C15 C16 C17 121.2(4) . . ?
C15 C16 C19 118.4(4) . . ?
C17 C16 C19 120.4(4) . . ?
C16 C17 C12 121.9(4) . . ?
C16 C17 H17 119.0 . . ?
C12 C17 H17 119.0 . . ?
F18A C18 F18C 108.6(5) . . ?
F18A C18 F18B 105.8(4) . . ?
F18C C18 F18B 103.7(4) . . ?
F18A C18 C14 114.1(4) . . ?
F18C C18 C14 112.5(4) . . ?
F18B C18 C14 111.4(4) . . ?
F19A C19 F19B 106.8(5) . . ?
F19A C19 F19C 106.2(5) . . ?
F19B C19 F19C 104.0(4) . . ?
F19A C19 C16 113.0(4) . . ?
F19B C19 C16 112.2(4) . . ?
F19C C19 C16 113.9(4) . . ?
C21 C20 C25 114.9(4) . . ?
C21 C20 B1 122.5(3) . . ?
C25 C20 B1 122.3(3) . . ?
C22 C21 C20 122.8(4) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C21 C22 C23 121.3(4) . . ?
C21 C22 C26 118.9(4) . . ?
C23 C22 C26 119.6(4) . . ?
C24A C23 C22 117.0(4) . . ?
C24A C23 H23 121.5 . . ?
C22 C23 H23 121.5 . . ?
C24A C25 C20 122.3(4) . . ?
C24A C25 H25 118.9 . . ?
C20 C25 H25 118.9 . . ?
F26B C26 F26A 105.3(4) . . ?
F26B C26 F26C 108.8(4) . . ?
F26A C26 F26C 103.3(4) . . ?
F26B C26 C22 113.1(4) . . ?
F26A C26 C22 112.3(4) . . ?
F26C C26 C22 113.3(4) . . ?
C23 C24A C25 121.6(4) . . ?
C23 C24A C27A 120.5(6) . . ?
C25 C24A C27A 117.8(6) . . ?
F27B C27A F27C 99.5 . . ?
F27B C27A F27A 109.2 . . ?
F27C C27A F27A 103.8 . . ?
F27B C27A C24A 119.5(6) . . ?
F27C C27A C24A 112.8(5) . . ?
F27A C27A C24A 110.5(5) . . ?
F27D C27B F27E 120.2 . . ?
F27D C27B F27F 98.9 . . ?
F27E C27B F27F 101.8 . . ?
C29 C28 C33 115.0(4) . . ?
C29 C28 B1 123.5(4) . . ?
C33 C28 B1 121.2(3) . . ?
C28 C29 C30 123.2(4) . . ?
C28 C29 H29 118.4 . . ?
C30 C29 H29 118.4 . . ?
C31 C30 C29 121.0(4) . . ?
C31 C30 C34 120.8(4) . . ?
C29 C30 C34 118.2(4) . . ?
C30 C31 C32A 117.3(4) . . ?
C30 C31 H31 121.3 . . ?
C32A C31 H31 121.3 . . ?
C32A C33 C28 122.4(4) . . ?
C32A C33 H33 118.8 . . ?
C28 C33 H33 118.8 . . ?
F34B C34 F34A 107.5(5) . . ?
F34B C34 F34C 104.9(6) . . ?
F34A C34 F34C 105.0(5) . . ?
F34B C34 C30 114.6(5) . . ?
F34A C34 C30 111.9(4) . . ?
F34C C34 C30 112.2(5) . . ?
C33 C32A C31 121.2(4) . . ?
C33 C32A C35A 119.7(4) . . ?
C31 C32A C35A 119.2(4) . . ?
F35B C35A F35C 105.3 . . ?
F35B C35A F35A 102.5 . . ?
F35C C35A F35A 102.2 . . ?
F35B C35A C32A 115.26(19) . . ?
F35C C35A C32A 115.1(2) . . ?
F35A C35A C32A 114.8(2) . . ?
F35E C35B F35F 122.5 . . ?
F35E C35B F35D 106.3 . . ?
F35F C35B F35D 92.4 . . ?
C37 C36 C41 115.8(4) . . ?
C37 C36 B1 122.6(3) . . ?
C41 C36 B1 121.5(3) . . ?
C38 C37 C36 122.1(4) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C39 C38 C37 121.0(4) . . ?
C39 C38 C42 118.1(4) . . ?
C37 C38 C42 120.9(4) . . ?
C40A C39 C38 118.0(4) . . ?
C40A C39 H39 121.0 . . ?
C38 C39 H39 121.0 . . ?
C40A C41 C36 121.9(4) . . ?
C40A C41 H41 119.1 . . ?
C36 C41 H41 119.1 . . ?
F42C C42 F42A 105.4(4) . . ?
F42C C42 F42B 107.3(4) . . ?
F42A C42 F42B 105.8(4) . . ?
F42C C42 C38 112.3(4) . . ?
F42A C42 C38 112.7(4) . . ?
F42B C42 C38 112.9(4) . . ?
C39 C40A C41 121.1(4) . . ?
C39 C40A C43A 117.6(3) . . ?
C41 C40A C43A 121.2(3) . . ?
F43A C43A F43B 107.3 . . ?
F43A C43A F43C 103.6 . . ?
F43B C43A F43C 105.2 . . ?
F43A C43A C40A 114.88(19) . . ?
F43B C43A C40A 113.1(2) . . ?
F43C C43A C40A 111.95(19) . . ?
F43F C43B F43E 105.9 . . ?
F43F C43B F43D 110.7 . . ?
F43E C43B F43D 101.4 . . ?
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
Ir1 C11 1.857(5) . ?
Ir1 C10 1.861(5) . ?
Ir1 N4 2.073(4) . ?
Ir1 N1 2.082(4) . ?
Ir1 Ir1 3.2120(3) 3_756 ?
O1 C10 1.132(6) . ?
O2 C11 1.135(6) . ?
N1 C3 1.329(6) . ?
N1 C1 1.393(6) . ?
N2 C3 1.345(6) . ?
N2 C2 1.369(7) . ?
N2 C4 1.469(7) . ?
N3 C7 1.344(6) . ?
N3 C8 1.375(7) . ?
N3 C6 1.462(7) . ?
N4 C7 1.337(6) . ?
N4 C9 1.400(6) . ?
C1 C2 1.352(8) . ?
C1 H1 0.9500 . ?
C2 H2 0.9500 . ?
C3 C5 1.488(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.486(6) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 C9 1.343(8) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
B1 C36 1.632(6) . ?
B1 C28 1.641(6) . ?
B1 C12 1.642(6) . ?
B1 C20 1.646(6) . ?
C12 C17 1.400(5) . ?
C12 C13 1.410(5) . ?
C13 C14 1.392(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.394(6) . ?
C14 C18 1.495(6) . ?
C15 C16 1.386(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(5) . ?
C16 C19 1.503(6) . ?
C17 H17 0.9500 . ?
C18 F18A 1.313(6) . ?
C18 F18C 1.326(6) . ?
C18 F18B 1.356(5) . ?
C19 F19A 1.308(6) . ?
C19 F19B 1.321(6) . ?
C19 F19C 1.327(6) . ?
C20 C21 1.404(5) . ?
C20 C25 1.407(5) . ?
C21 C22 1.380(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(6) . ?
C22 C26 1.496(6) . ?
C23 C24A 1.386(6) . ?
C23 H23 0.9500 . ?
C25 C24A 1.386(6) . ?
C25 H25 0.9500 . ?
C26 F26B 1.310(6) . ?
C26 F26A 1.339(6) . ?
C26 F26C 1.342(6) . ?
C24A C27A 1.513(5) . ?
C27A F27B 1.1980 . ?
C27A F27C 1.2912 . ?
C27A F27A 1.4084 . ?
C27B F27D 1.2492 . ?
C27B F27E 1.4043 . ?
C27B F27F 1.5270 . ?
C28 C29 1.386(6) . ?
C28 C33 1.419(6) . ?
C29 C30 1.387(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(7) . ?
C30 C34 1.501(7) . ?
C31 C32A 1.399(6) . ?
C31 H31 0.9500 . ?
C33 C32A 1.376(6) . ?
C33 H33 0.9500 . ?
C34 F34B 1.304(6) . ?
C34 F34A 1.337(6) . ?
C34 F34C 1.350(7) . ?
C32A C35A 1.485(5) . ?
C35A F35B 1.3007 . ?
C35A F35C 1.3056 . ?
C35A F35A 1.3398 . ?
C35B F35E 1.3083 . ?
C35B F35F 1.3728 . ?
C35B F35D 1.3859 . ?
C36 C37 1.401(5) . ?
C36 C41 1.413(5) . ?
C37 C38 1.391(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.389(6) . ?
C38 C42 1.499(6) . ?
C39 C40A 1.387(6) . ?
C39 H39 0.9500 . ?
C41 C40A 1.388(6) . ?
C41 H41 0.9500 . ?
C42 F42C 1.332(6) . ?
C42 F42A 1.336(6) . ?
C42 F42B 1.339(6) . ?
C40A C43A 1.496(4) . ?
C43A F43A 1.2942 . ?
C43A F43B 1.3028 . ?
C43A F43C 1.3589 . ?
C43B F43F 1.2726 . ?
C43B F43E 1.4281 . ?
C43B F43D 1.5556 . ?
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
C11 Ir1 N1 C3 -179.8(4) . . . . ?
N4 Ir1 N1 C3 0.9(4) . . . . ?
Ir1 Ir1 N1 C3 -85.3(4) 3_756 . . . ?
C11 Ir1 N1 C1 -3.8(4) . . . . ?
N4 Ir1 N1 C1 177.0(4) . . . . ?
Ir1 Ir1 N1 C1 90.8(4) 3_756 . . . ?
C10 Ir1 N4 C7 -177.2(4) . . . . ?
N1 Ir1 N4 C7 -0.2(4) . . . . ?
Ir1 Ir1 N4 C7 82.7(4) 3_756 . . . ?
C10 Ir1 N4 C9 7.1(4) . . . . ?
N1 Ir1 N4 C9 -175.9(4) . . . . ?
Ir1 Ir1 N4 C9 -93.0(4) 3_756 . . . ?
C3 N1 C1 C2 0.3(6) . . . . ?
Ir1 N1 C1 C2 -176.5(3) . . . . ?
N1 C1 C2 N2 0.0(6) . . . . ?
C3 N2 C2 C1 -0.3(6) . . . . ?
C4 N2 C2 C1 178.1(5) . . . . ?
C1 N1 C3 N2 -0.5(5) . . . . ?
Ir1 N1 C3 N2 176.2(3) . . . . ?
C1 N1 C3 C5 177.6(5) . . . . ?
Ir1 N1 C3 C5 -5.7(7) . . . . ?
C2 N2 C3 N1 0.5(5) . . . . ?
C4 N2 C3 N1 -177.9(4) . . . . ?
C2 N2 C3 C5 -177.8(4) . . . . ?
C4 N2 C3 C5 3.8(7) . . . . ?
N1 C3 C5 C7 9.1(7) . . . . ?
N2 C3 C5 C7 -173.0(4) . . . . ?
C9 N4 C7 N3 -0.4(5) . . . . ?
Ir1 N4 C7 N3 -176.7(3) . . . . ?
C9 N4 C7 C5 -179.4(4) . . . . ?
Ir1 N4 C7 C5 4.2(7) . . . . ?
C8 N3 C7 N4 0.6(5) . . . . ?
C6 N3 C7 N4 179.9(5) . . . . ?
C8 N3 C7 C5 179.7(4) . . . . ?
C6 N3 C7 C5 -1.0(7) . . . . ?
C3 C5 C7 N4 -8.3(7) . . . . ?
C3 C5 C7 N3 172.8(4) . . . . ?
C7 N3 C8 C9 -0.5(6) . . . . ?
C6 N3 C8 C9 -179.9(5) . . . . ?
N3 C8 C9 N4 0.3(6) . . . . ?
C7 N4 C9 C8 0.1(5) . . . . ?
Ir1 N4 C9 C8 176.6(3) . . . . ?
C36 B1 C12 C17 -138.4(4) . . . . ?
C28 B1 C12 C17 -18.8(5) . . . . ?
C20 B1 C12 C17 100.6(4) . . . . ?
C36 B1 C12 C13 45.4(5) . . . . ?
C28 B1 C12 C13 165.0(3) . . . . ?
C20 B1 C12 C13 -75.7(4) . . . . ?
C17 C12 C13 C14 -3.6(6) . . . . ?
B1 C12 C13 C14 172.8(4) . . . . ?
C12 C13 C14 C15 2.2(6) . . . . ?
C12 C13 C14 C18 -176.6(4) . . . . ?
C13 C14 C15 C16 0.6(6) . . . . ?
C18 C14 C15 C16 179.5(4) . . . . ?
C14 C15 C16 C17 -1.8(6) . . . . ?
C14 C15 C16 C19 177.1(4) . . . . ?
C15 C16 C17 C12 0.2(6) . . . . ?
C19 C16 C17 C12 -178.6(4) . . . . ?
C13 C12 C17 C16 2.4(6) . . . . ?
B1 C12 C17 C16 -174.0(4) . . . . ?
C13 C14 C18 F18A -4.9(6) . . . . ?
C15 C14 C18 F18A 176.3(4) . . . . ?
C13 C14 C18 F18C 119.4(5) . . . . ?
C15 C14 C18 F18C -59.5(6) . . . . ?
C13 C14 C18 F18B -124.6(4) . . . . ?
C15 C14 C18 F18B 56.5(6) . . . . ?
C15 C16 C19 F19A -62.5(6) . . . . ?
C17 C16 C19 F19A 116.4(5) . . . . ?
C15 C16 C19 F19B 58.3(6) . . . . ?
C17 C16 C19 F19B -122.8(5) . . . . ?
C15 C16 C19 F19C 176.2(4) . . . . ?
C17 C16 C19 F19C -4.9(6) . . . . ?
C36 B1 C20 C21 -91.0(4) . . . . ?
C28 B1 C20 C21 149.2(4) . . . . ?
C12 B1 C20 C21 31.5(5) . . . . ?
C36 B1 C20 C25 82.5(4) . . . . ?
C28 B1 C20 C25 -37.3(5) . . . . ?
C12 B1 C20 C25 -155.0(4) . . . . ?
C25 C20 C21 C22 0.9(6) . . . . ?
B1 C20 C21 C22 174.8(4) . . . . ?
C20 C21 C22 C23 -1.2(7) . . . . ?
C20 C21 C22 C26 -177.0(4) . . . . ?
C21 C22 C23 C24A 1.6(7) . . . . ?
C26 C22 C23 C24A 177.4(4) . . . . ?
C21 C20 C25 C24A -1.2(6) . . . . ?
B1 C20 C25 C24A -175.1(4) . . . . ?
C21 C22 C26 F26B 72.5(6) . . . . ?
C23 C22 C26 F26B -103.4(6) . . . . ?
C21 C22 C26 F26A -46.6(6) . . . . ?
C23 C22 C26 F26A 137.5(5) . . . . ?
C21 C22 C26 F26C -163.1(5) . . . . ?
C23 C22 C26 F26C 21.0(7) . . . . ?
C22 C23 C24A C25 -2.0(7) . . . . ?
C22 C23 C24A C27A 175.5(7) . . . . ?
C20 C25 C24A C23 1.8(7) . . . . ?
C20 C25 C24A C27A -175.7(7) . . . . ?
C23 C24A C27A F27B -117.3(5) . . . . ?
C25 C24A C27A F27B 60.2(6) . . . . ?
C23 C24A C27A F27C -1.1(7) . . . . ?
C25 C24A C27A F27C 176.5(3) . . . . ?
C23 C24A C27A F27A 114.7(5) . . . . ?
C25 C24A C27A F27A -67.8(6) . . . . ?
C36 B1 C28 C29 29.0(5) . . . . ?
C12 B1 C28 C29 -92.4(4) . . . . ?
C20 B1 C28 C29 149.0(4) . . . . ?
C36 B1 C28 C33 -157.9(3) . . . . ?
C12 B1 C28 C33 80.7(4) . . . . ?
C20 B1 C28 C33 -37.9(5) . . . . ?
C33 C28 C29 C30 -1.2(6) . . . . ?
B1 C28 C29 C30 172.3(4) . . . . ?
C28 C29 C30 C31 1.1(7) . . . . ?
C28 C29 C30 C34 -178.3(4) . . . . ?
C29 C30 C31 C32A -0.6(7) . . . . ?
C34 C30 C31 C32A 178.8(4) . . . . ?
C29 C28 C33 C32A 0.8(6) . . . . ?
B1 C28 C33 C32A -172.8(4) . . . . ?
C31 C30 C34 F34B 1.5(8) . . . . ?
C29 C30 C34 F34B -179.2(5) . . . . ?
C31 C30 C34 F34A 124.2(5) . . . . ?
C29 C30 C34 F34A -56.4(7) . . . . ?
C31 C30 C34 F34C -118.1(6) . . . . ?
C29 C30 C34 F34C 61.3(7) . . . . ?
C28 C33 C32A C31 -0.4(6) . . . . ?
C28 C33 C32A C35A -179.6(3) . . . . ?
C30 C31 C32A C33 0.2(6) . . . . ?
C30 C31 C32A C35A 179.5(4) . . . . ?
C33 C32A C35A F35B 97.3(3) . . . . ?
C31 C32A C35A F35B -81.9(4) . . . . ?
C33 C32A C35A F35C -139.8(3) . . . . ?
C31 C32A C35A F35C 40.9(4) . . . . ?
C33 C32A C35A F35A -21.5(4) . . . . ?
C31 C32A C35A F35A 159.3(3) . . . . ?
C28 B1 C36 C37 97.3(4) . . . . ?
C12 B1 C36 C37 -143.9(4) . . . . ?
C20 B1 C36 C37 -23.1(5) . . . . ?
C28 B1 C36 C41 -78.3(4) . . . . ?
C12 B1 C36 C41 40.5(5) . . . . ?
C20 B1 C36 C41 161.3(3) . . . . ?
C41 C36 C37 C38 1.5(6) . . . . ?
B1 C36 C37 C38 -174.3(4) . . . . ?
C36 C37 C38 C39 0.0(6) . . . . ?
C36 C37 C38 C42 -179.8(4) . . . . ?
C37 C38 C39 C40A -1.0(6) . . . . ?
C42 C38 C39 C40A 178.8(4) . . . . ?
C37 C36 C41 C40A -2.1(6) . . . . ?
B1 C36 C41 C40A 173.8(4) . . . . ?
C39 C38 C42 F42C 50.5(6) . . . . ?
C37 C38 C42 F42C -129.8(5) . . . . ?
C39 C38 C42 F42A -68.3(6) . . . . ?
C37 C38 C42 F42A 111.4(5) . . . . ?
C39 C38 C42 F42B 171.9(4) . . . . ?
C37 C38 C42 F42B -8.3(6) . . . . ?
C38 C39 C40A C41 0.4(6) . . . . ?
C38 C39 C40A C43A 179.2(4) . . . . ?
C36 C41 C40A C39 1.2(6) . . . . ?
C36 C41 C40A C43A -177.6(3) . . . . ?
C39 C40A C43A F43A -168.3(3) . . . . ?
C41 C40A C43A F43A 10.5(4) . . . . ?
C39 C40A C43A F43B 68.0(4) . . . . ?
C41 C40A C43A F43B -113.1(3) . . . . ?
C39 C40A C43A F43C -50.6(4) . . . . ?
C41 C40A C43A F43C 128.3(3) . . . . ?
