#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:10:57 +0100 (vie 25 de mar de 2016) $
#$Revision: 179716 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/18/7001828.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_7001828
loop_
_publ_author_name
'Shin, Chang Hwan'
'Huh, Jung Oh'
'Lee, Min Hyung'
'Do, Youngkyu'
_publ_section_title
;
 Polymorphism-induced dual phosphorescent emission from solid-state
 iridium(III) complex
;
_journal_issue                   33
_journal_name_full               'Dalton Transactions'
_journal_page_first              6476
_journal_page_last               6479
_journal_paper_doi               10.1039/b907058c
_journal_year                    2009
_chemical_formula_moiety         C37H23F4IrN2O2
_chemical_formula_sum            'C37 H23 F4 Ir N2 O2'
_chemical_formula_weight         795.79
_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                113.67(3)
_cell_angle_beta                 107.93(3)
_cell_angle_gamma                94.38(3)
_cell_formula_units_Z            4
_cell_length_a                   11.745(2)
_cell_length_b                   16.325(3)
_cell_length_c                   17.965(4)
_cell_measurement_reflns_used    7817
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.54
_cell_measurement_theta_min      1.33
_cell_volume                     2921.5(15)
_computing_cell_refinement       HKL2000-Scalepack
_computing_data_collection       'PAL ADSC Quantum-210 ADX Program'
_computing_data_reduction        HKL2000-Scalepack
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  '4AMXW ADSC Quantum-210 detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  'Silicon double crystal monochromator'
_diffrn_radiation_source         PAL
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.74999
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7817
_diffrn_reflns_theta_full        24.92
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    4.635
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000-Scalepack
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.372
_refine_diff_density_min         -4.367
_refine_diff_density_rms         0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         7817
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1900P)²+14.9389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2075
_refine_ls_wR_factor_ref         0.2090
_reflns_number_gt                7594
_reflns_number_total             7817
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907058c.txt
_cod_data_source_block           1B
_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 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'Constr' changed to
'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2921.4(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001828
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
Ir2 Ir 0.46729(4) 0.75140(2) 0.49540(2) 0.0283(2) Uani 1 1 d . . .
O4 O 0.4866(6) 0.6464(4) 0.3845(4) 0.0236(14) Uani 1 1 d . . .
N2 N 0.5231(8) 0.6774(5) 0.5628(5) 0.0272(19) Uani 1 1 d . . .
F5 F 0.2021(7) 0.4901(5) 0.5141(5) 0.055(2) Uani 1 1 d . . .
N1 N 0.4005(7) 0.8234(5) 0.4275(4) 0.0235(17) Uani 1 1 d . . .
F6 F -0.0294(6) 0.6437(5) 0.3760(4) 0.0484(17) Uani 1 1 d . . .
C7 C 0.4077(10) 0.9259(7) 0.5680(6) 0.032(2) Uani 1 1 d . . .
C8 C 0.4503(8) 0.8577(6) 0.5916(6) 0.024(2) Uani 1 1 d . . .
F8 F 0.3596(6) 1.0755(4) 0.6101(3) 0.0382(15) Uani 1 1 d . . .
F7 F 0.5082(7) 0.9751(4) 0.8241(3) 0.0506(18) Uani 1 1 d . . .
C11 C 0.4008(10) 1.0085(7) 0.6321(6) 0.033(2) Uani 1 1 d . . .
C12 C 0.4315(10) 0.6110(7) 0.5539(6) 0.032(3) Uani 1 1 d . . .
C13 C 0.5867(10) 0.6451(6) 0.3683(6) 0.028(2) Uani 1 1 d . . .
C14 C 0.3751(9) 0.7948(6) 0.3430(5) 0.028(2) Uani 1 1 d . . .
H14 H 0.3918 0.7391 0.3119 0.034 Uiso 1 1 calc R . .
C15 C 0.4647(12) 0.5549(8) 0.5939(7) 0.041(3) Uani 1 1 d . . .
H15 H 0.4037 0.5099 0.5874 0.049 Uiso 1 1 calc R . .
C16 C 0.3099(10) 0.6121(6) 0.5015(6) 0.032(2) Uani 1 1 d . . .
C17 C 0.1867(10) 0.6891(7) 0.4283(6) 0.032(2) Uani 1 1 d . . .
H17 H 0.1790 0.7347 0.4097 0.038 Uiso 1 1 calc R . .
C18 C 0.3775(9) 0.9064(6) 0.4757(5) 0.024(2) Uani 1 1 d . . .
C19 C 0.7234(10) 0.7951(6) 0.4952(6) 0.031(2) Uani 1 1 d . . .
C20 C 0.2002(12) 0.5554(7) 0.4846(6) 0.039(3) Uani 1 1 d . . .
C21 C 0.6967(10) 0.7116(6) 0.4175(6) 0.032(2) Uani 1 1 d . . .
H21 H 0.7607 0.7002 0.3973 0.038 Uiso 1 1 calc R . .
C22 C 0.3250(10) 0.8434(7) 0.2988(6) 0.037(3) Uani 1 1 d . . .
H22 H 0.3096 0.8211 0.2394 0.044 Uiso 1 1 calc R . .
C23 C 0.0844(10) 0.6320(7) 0.4153(6) 0.036(3) Uani 1 1 d . . .
C24 C 0.4345(10) 1.0265(7) 0.7177(6) 0.037(3) Uani 1 1 d . . .
H24 H 0.4294 1.0814 0.7593 0.044 Uiso 1 1 calc R . .
C25 C 0.4847(9) 0.8778(7) 0.6801(6) 0.032(2) Uani 1 1 d . . .
H25 H 0.5132 0.8349 0.6985 0.038 Uiso 1 1 calc R . .
C26 C 0.6393(10) 0.6861(7) 0.6095(6) 0.038(3) Uani 1 1 d . . .
H26 H 0.7003 0.7302 0.6147 0.045 Uiso 1 1 calc R . .
C27 C 0.5754(10) 0.5696(6) 0.2817(6) 0.031(2) Uani 1 1 d . . .
C28 C 0.3051(10) 0.6793(6) 0.4703(5) 0.027(2) Uani 1 1 d . . .
C29 C 0.4768(11) 0.9596(7) 0.7399(6) 0.038(3) Uani 1 1 d . . .
C30 C 0.9228(10) 0.8614(6) 0.4888(6) 0.035(2) Uani 1 1 d . . .
H30 H 0.8928 0.8274 0.4283 0.042 Uiso 1 1 calc R . .
C31 C 0.8498(9) 0.8545(6) 0.5362(6) 0.028(2) Uani 1 1 d . . .
C32 C 0.3252(10) 0.9566(7) 0.4334(7) 0.038(3) Uani 1 1 d . . .
H32 H 0.3080 1.0117 0.4652 0.046 Uiso 1 1 calc R . .
C33 C 0.0862(11) 0.5643(7) 0.4415(6) 0.041(3) Uani 1 1 d . . .
H33 H 0.0142 0.5261 0.4307 0.049 Uiso 1 1 calc R . .
C34 C 0.6744(10) 0.5351(6) 0.2692(7) 0.038(3) Uani 1 1 d . . .
H34 H 0.7487 0.5550 0.3164 0.045 Uiso 1 1 calc R . .
C35 C 0.8949(10) 0.9097(6) 0.6269(6) 0.033(2) Uani 1 1 d . . .
H35 H 0.8458 0.9083 0.6585 0.040 Uiso 1 1 calc R . .
C36 C 1.0391(11) 0.9189(7) 0.5325(7) 0.041(3) Uani 1 1 d . . .
H36 H 1.0876 0.9220 0.5010 0.049 Uiso 1 1 calc R . .
C37 C 0.4629(10) 0.5379(6) 0.2115(6) 0.034(2) Uani 1 1 d . . .
H37 H 0.3943 0.5588 0.2200 0.041 Uiso 1 1 calc R . .
C38 C 0.6650(11) 0.4696(7) 0.1857(7) 0.046(3) Uani 1 1 d . . .
H38 H 0.7315 0.4450 0.1775 0.055 Uiso 1 1 calc R . .
C39 C 0.2979(11) 0.9260(8) 0.3439(7) 0.038(3) Uani 1 1 d . . .
H39 H 0.2628 0.9598 0.3156 0.045 Uiso 1 1 calc R . .
C40 C 0.5542(13) 0.4431(7) 0.1167(8) 0.049(3) Uani 1 1 d . . .
H40 H 0.5481 0.4028 0.0607 0.059 Uiso 1 1 calc R . .
C41 C 0.5823(13) 0.5635(9) 0.6420(8) 0.043(3) Uani 1 1 d . . .
H41 H 0.6028 0.5253 0.6685 0.051 Uiso 1 1 calc R . .
C42 C 1.0117(10) 0.9665(8) 0.6698(7) 0.039(3) Uani 1 1 d . . .
H42 H 1.0421 1.0011 0.7303 0.047 Uiso 1 1 calc R . .
C43 C 0.6719(12) 0.6305(8) 0.6508(7) 0.047(3) Uani 1 1 d . . .
H43 H 0.7538 0.6385 0.6843 0.057 Uiso 1 1 calc R . .
C44 C 1.0842(10) 0.9716(7) 0.6223(7) 0.040(3) Uani 1 1 d . . .
H44 H 1.1623 1.0104 0.6509 0.048 Uiso 1 1 calc R . .
C45 C 0.4538(11) 0.4743(7) 0.1281(7) 0.040(3) Uani 1 1 d . . .
H45 H 0.3795 0.4536 0.0809 0.048 Uiso 1 1 calc R . .
Ir1 Ir 0.99813(4) 0.24646(3) 0.00520(2) 0.0309(2) Uani 1 1 d . . .
O2 O 0.8116(7) 0.2603(5) -0.0410(4) 0.0360(17) Uani 1 1 d . . .
F4 F 1.0032(7) 0.1822(4) -0.3129(3) 0.0505(18) Uani 1 1 d . . .
N3 N 0.9469(9) 0.1061(5) -0.0687(5) 0.031(2) Uani 1 1 d . . .
O1 O 0.9687(6) 0.2363(5) 0.1129(4) 0.0327(16) Uani 1 1 d . . .
F2 F 1.4805(6) 0.3021(5) 0.1907(4) 0.0556(18) Uani 1 1 d . . .
N4 N 1.0628(8) 0.3843(5) 0.0745(5) 0.0307(19) Uani 1 1 d . . .
F3 F 1.1699(7) 0.4813(5) -0.0881(4) 0.0552(19) Uani 1 1 d . . .
F1 F 1.2693(7) 0.0020(5) -0.0108(5) 0.0549(19) Uani 1 1 d . . .
C55 C 1.2712(11) 0.2782(7) 0.1056(6) 0.037(3) Uani 1 1 d . . .
H55 H 1.2753 0.3409 0.1325 0.045 Uiso 1 1 calc R . .
C56 C 1.0404(12) 0.0621(8) -0.0589(7) 0.040(3) Uani 1 1 d . . .
C57 C 1.0875(10) 0.3658(7) -0.0561(7) 0.034(2) Uani 1 1 d . . .
C58 C 1.0058(9) 0.2101(7) -0.1738(6) 0.030(2) Uani 1 1 d . . .
H58 H 0.9710 0.1483 -0.1946 0.036 Uiso 1 1 calc R . .
C59 C 1.3781(11) 0.1514(8) 0.0906(6) 0.043(3) Uani 1 1 d . . .
H59 H 1.4491 0.1306 0.1065 0.052 Uiso 1 1 calc R . .
C60 C 1.1588(11) 0.1228(7) 0.0019(6) 0.035(2) Uani 1 1 d . . .
C61 C 1.2683(11) 0.0929(7) 0.0270(6) 0.036(2) Uani 1 1 d . . .
C62 C 1.0751(10) 0.4350(7) 0.1575(6) 0.038(3) Uani 1 1 d . . .
H62 H 1.0505 0.4049 0.1863 0.045 Uiso 1 1 calc R . .
C63 C 0.6026(10) 0.2460(7) -0.0562(6) 0.031(2) Uani 1 1 d . . .
C64 C 0.8329(9) 0.0591(7) -0.1212(6) 0.033(2) Uani 1 1 d . . .
H64 H 0.7707 0.0910 -0.1249 0.039 Uiso 1 1 calc R . .
C65 C 0.5758(11) 0.2896(7) -0.1106(6) 0.039(3) Uani 1 1 d . . .
H65 H 0.6393 0.3195 -0.1177 0.046 Uiso 1 1 calc R . .
C66 C 1.0889(11) 0.3329(7) -0.2006(7) 0.039(3) Uani 1 1 d . . .
H66 H 1.1076 0.3519 -0.2386 0.047 Uiso 1 1 calc R . .
C67 C 0.4562(12) 0.2884(8) -0.1533(8) 0.042(3) Uani 1 1 d . . .
H67 H 0.4399 0.3185 -0.1884 0.050 Uiso 1 1 calc R . .
C68 C 0.5070(10) 0.2001(7) -0.0496(6) 0.031(2) Uani 1 1 d . . .
H68 H 0.5230 0.1684 -0.0159 0.037 Uiso 1 1 calc R . .
C69 C 0.8698(10) 0.2410(6) 0.1254(6) 0.032(2) Uani 1 1 d . . .
C70 C 0.7567(11) 0.2461(7) 0.0719(6) 0.035(2) Uani 1 1 d . . .
H70 H 0.6917 0.2463 0.0911 0.042 Uiso 1 1 calc R . .
C71 C 0.7328(10) 0.2508(6) -0.0076(6) 0.032(2) Uani 1 1 d . . .
C72 C 1.1613(11) 0.2184(7) 0.0418(6) 0.036(3) Uani 1 1 d . . .
C73 C 1.0132(13) -0.0361(8) -0.1093(7) 0.043(3) Uani 1 1 d . . .
H73 H 1.0759 -0.0673 -0.1048 0.051 Uiso 1 1 calc R . .
C74 C 0.8771(10) 0.2432(7) 0.2124(6) 0.034(2) Uani 1 1 d . . .
C75 C 0.3604(11) 0.2440(8) -0.1454(8) 0.045(3) Uani 1 1 d . . .
H75 H 0.2799 0.2435 -0.1752 0.054 Uiso 1 1 calc R . .
C76 C 1.1576(13) 0.5731(9) 0.1603(10) 0.055(4) Uani 1 1 d . . .
H76 H 1.1888 0.6364 0.1893 0.066 Uiso 1 1 calc R . .
C77 C 1.0309(11) 0.2410(8) -0.2278(6) 0.042(3) Uani 1 1 d . . .
C78 C 1.1039(11) 0.4277(7) 0.0327(6) 0.039(3) Uani 1 1 d . . .
C79 C 1.3748(11) 0.2449(8) 0.1295(6) 0.041(3) Uani 1 1 d . . .
C80 C 0.9836(12) 0.2872(8) 0.2841(7) 0.047(3) Uani 1 1 d . . .
H80 H 1.0494 0.3178 0.2796 0.056 Uiso 1 1 calc R . .
C81 C 0.9960(14) 0.2875(9) 0.3635(7) 0.054(4) Uani 1 1 d . . .
H81 H 1.0696 0.3171 0.4113 0.065 Uiso 1 1 calc R . .
C82 C 1.1211(12) 0.5274(8) 0.2027(7) 0.047(3) Uani 1 1 d . . .
H82 H 1.1279 0.5592 0.2606 0.056 Uiso 1 1 calc R . .
C83 C 0.3846(11) 0.1999(7) -0.0928(6) 0.038(3) Uani 1 1 d . . .
H83 H 0.3205 0.1704 -0.0859 0.045 Uiso 1 1 calc R . .
C84 C 1.1154(10) 0.3912(7) -0.1155(7) 0.038(3) Uani 1 1 d . . .
C85 C 0.8025(11) -0.0348(7) -0.1705(7) 0.041(3) Uani 1 1 d . . .
H85 H 0.7218 -0.0655 -0.2078 0.049 Uiso 1 1 calc R . .
C86 C 0.9002(14) 0.2445(9) 0.3707(7) 0.052(3) Uani 1 1 d . . .
H86 H 0.9065 0.2466 0.4244 0.062 Uiso 1 1 calc R . .
C87 C 1.0329(9) 0.2728(7) -0.0852(6) 0.033(2) Uani 1 1 d . . .
C88 C 1.1473(10) 0.5247(7) 0.0767(7) 0.042(3) Uani 1 1 d . . .
H88 H 1.1690 0.5553 0.0474 0.050 Uiso 1 1 calc R . .
C89 C 0.8958(14) -0.0833(8) -0.1635(7) 0.047(3) Uani 1 1 d . . .
H89 H 0.8777 -0.1469 -0.1955 0.056 Uiso 1 1 calc R . .
C90 C 0.7818(13) 0.1982(10) 0.2204(8) 0.064(4) Uani 1 1 d . . .
H90 H 0.7083 0.1674 0.1727 0.077 Uiso 1 1 calc R . .
C91 C 0.7954(14) 0.1986(14) 0.3005(9) 0.085(6) Uani 1 1 d . . .
H91 H 0.7312 0.1667 0.3054 0.102 Uiso 1 1 calc R . .
O5 O 0.6463(7) 0.8233(4) 0.5328(4) 0.0297(15) 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 0.0000 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'
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
C8 Ir2 C28 91.4(3) . . ?
C8 Ir2 N2 97.4(3) . . ?
C28 Ir2 N2 80.5(4) . . ?
C8 Ir2 N1 81.6(3) . . ?
C28 Ir2 N1 96.0(4) . . ?
N2 Ir2 N1 176.4(3) . . ?
C8 Ir2 O5 87.8(3) . . ?
C28 Ir2 O5 173.7(3) . . ?
N2 Ir2 O5 93.4(3) . . ?
N1 Ir2 O5 90.0(3) . . ?
C8 Ir2 O4 173.5(3) . . ?
C28 Ir2 O4 91.8(3) . . ?
N2 Ir2 O4 88.7(3) . . ?
N1 Ir2 O4 92.4(3) . . ?
O5 Ir2 O4 89.7(2) . . ?
C13 O4 Ir2 124.4(5) . . ?
C26 N2 C12 119.7(10) . . ?
C26 N2 Ir2 124.1(7) . . ?
C12 N2 Ir2 116.1(8) . . ?
C14 N1 C18 119.6(9) . . ?
C14 N1 Ir2 124.9(6) . . ?
C18 N1 Ir2 115.4(6) . . ?
C11 C7 C8 119.9(9) . . ?
C11 C7 C18 123.6(10) . . ?
C8 C7 C18 116.4(9) . . ?
C25 C8 C7 116.7(9) . . ?
C25 C8 Ir2 128.8(8) . . ?
C7 C8 Ir2 114.2(6) . . ?
C24 C11 F8 117.0(8) . . ?
C24 C11 C7 122.4(11) . . ?
F8 C11 C7 120.6(9) . . ?
C15 C12 N2 118.8(11) . . ?
C15 C12 C16 129.2(10) . . ?
N2 C12 C16 112.0(10) . . ?
O4 C13 C21 126.5(8) . . ?
O4 C13 C27 115.1(8) . . ?
C21 C13 C27 117.9(9) . . ?
N1 C14 C22 123.2(9) . . ?
C41 C15 C12 122.1(11) . . ?
C20 C16 C28 119.3(11) . . ?
C20 C16 C12 124.5(10) . . ?
C28 C16 C12 116.0(9) . . ?
C23 C17 C28 120.1(11) . . ?
C32 C18 N1 119.0(8) . . ?
C32 C18 C7 128.7(9) . . ?
N1 C18 C7 112.2(9) . . ?
O5 C19 C21 125.2(9) . . ?
O5 C19 C31 117.4(8) . . ?
C21 C19 C31 117.5(9) . . ?
F5 C20 C33 116.7(10) . . ?
F5 C20 C16 120.6(11) . . ?
C33 C20 C16 122.7(11) . . ?
C13 C21 C19 128.0(10) . . ?
C14 C22 C39 119.3(9) . . ?
C17 C23 C33 124.3(12) . . ?
C17 C23 F6 119.2(11) . . ?
C33 C23 F6 116.5(9) . . ?
C11 C24 C29 117.0(9) . . ?
C29 C25 C8 120.9(10) . . ?
N2 C26 C43 121.3(10) . . ?
C34 C27 C37 119.6(9) . . ?
C34 C27 C13 121.4(10) . . ?
C37 C27 C13 118.8(10) . . ?
C16 C28 C17 116.9(9) . . ?
C16 C28 Ir2 114.8(8) . . ?
C17 C28 Ir2 128.2(8) . . ?
F7 C29 C25 118.8(11) . . ?
F7 C29 C24 118.1(8) . . ?
C25 C29 C24 123.1(9) . . ?
C36 C30 C31 119.9(9) . . ?
C35 C31 C30 118.9(9) . . ?
C35 C31 C19 117.2(8) . . ?
C30 C31 C19 123.9(8) . . ?
C18 C32 C39 121.3(10) . . ?
C23 C33 C20 116.6(10) . . ?
C27 C34 C38 120.9(11) . . ?
C42 C35 C31 120.6(9) . . ?
C44 C36 C30 121.0(10) . . ?
C27 C37 C45 119.7(10) . . ?
C40 C38 C34 118.1(11) . . ?
C22 C39 C32 117.6(11) . . ?
C45 C40 C38 121.9(10) . . ?
C15 C41 C43 118.3(13) . . ?
C35 C42 C44 120.0(9) . . ?
C41 C43 C26 119.9(12) . . ?
C36 C44 C42 119.6(10) . . ?
C40 C45 C37 119.7(11) . . ?
C72 Ir1 C87 91.0(4) . . ?
C72 Ir1 N4 94.5(4) . . ?
C87 Ir1 N4 80.8(4) . . ?
C72 Ir1 N3 81.4(4) . . ?
C87 Ir1 N3 95.4(4) . . ?
N4 Ir1 N3 174.4(3) . . ?
C72 Ir1 O1 89.6(3) . . ?
C87 Ir1 O1 172.8(3) . . ?
N4 Ir1 O1 91.9(3) . . ?
N3 Ir1 O1 91.8(3) . . ?
C72 Ir1 O2 173.4(3) . . ?
C87 Ir1 O2 91.1(3) . . ?
N4 Ir1 O2 92.0(3) . . ?
N3 Ir1 O2 92.1(3) . . ?
O1 Ir1 O2 89.0(3) . . ?
C71 O2 Ir1 124.1(7) . . ?
C64 N3 C56 120.7(9) . . ?
C64 N3 Ir1 124.6(8) . . ?
C56 N3 Ir1 114.7(7) . . ?
C69 O1 Ir1 123.8(7) . . ?
C62 N4 C78 118.1(9) . . ?
C62 N4 Ir1 125.9(7) . . ?
C78 N4 Ir1 115.9(6) . . ?
C79 C55 C72 120.4(11) . . ?
N3 C56 C73 118.4(11) . . ?
N3 C56 C60 114.0(10) . . ?
C73 C56 C60 127.6(12) . . ?
C84 C57 C87 118.5(9) . . ?
C84 C57 C78 125.7(10) . . ?
C87 C57 C78 115.8(9) . . ?
C77 C58 C87 119.4(10) . . ?
C61 C59 C79 115.0(11) . . ?
C61 C60 C72 119.1(10) . . ?
C61 C60 C56 124.5(10) . . ?
C72 C60 C56 116.3(11) . . ?
F1 C61 C59 115.9(10) . . ?
F1 C61 C60 120.5(10) . . ?
C59 C61 C60 123.5(10) . . ?
N4 C62 C82 124.4(11) . . ?
C68 C63 C65 118.3(10) . . ?
C68 C63 C71 121.9(10) . . ?
C65 C63 C71 119.7(9) . . ?
N3 C64 C85 122.8(11) . . ?
C67 C65 C63 120.2(11) . . ?
C84 C66 C77 115.6(9) . . ?
C75 C67 C65 121.6(13) . . ?
C63 C68 C83 121.1(11) . . ?
O1 C69 C70 129.3(9) . . ?
O1 C69 C74 113.4(10) . . ?
C70 C69 C74 117.3(10) . . ?
C71 C70 C69 126.3(10) . . ?
O2 C71 C70 126.6(11) . . ?
O2 C71 C63 117.5(9) . . ?
C70 C71 C63 115.9(9) . . ?
C55 C72 C60 118.1(11) . . ?
C55 C72 Ir1 128.1(8) . . ?
C60 C72 Ir1 113.5(8) . . ?
C89 C73 C56 120.2(13) . . ?
C80 C74 C90 118.2(10) . . ?
C80 C74 C69 119.8(10) . . ?
C90 C74 C69 122.0(10) . . ?
C67 C75 C83 119.2(12) . . ?
C88 C76 C82 119.2(12) . . ?
C58 C77 F4 120.0(10) . . ?
C58 C77 C66 123.9(9) . . ?
F4 C77 C66 116.1(9) . . ?
N4 C78 C88 118.8(9) . . ?
N4 C78 C57 113.0(9) . . ?
C88 C78 C57 128.0(10) . . ?
F2 C79 C55 120.6(10) . . ?
F2 C79 C59 115.6(11) . . ?
C55 C79 C59 123.8(11) . . ?
C74 C80 C81 121.6(11) . . ?
C86 C81 C80 119.4(12) . . ?
C62 C82 C76 118.4(11) . . ?
C75 C83 C68 119.5(10) . . ?
C66 C84 F3 116.5(10) . . ?
C66 C84 C57 124.2(10) . . ?
F3 C84 C57 119.3(9) . . ?
C64 C85 C89 118.7(11) . . ?
C91 C86 C81 120.2(11) . . ?
C57 C87 C58 118.4(9) . . ?
C57 C87 Ir1 114.3(7) . . ?
C58 C87 Ir1 127.3(8) . . ?
C76 C88 C78 120.9(12) . . ?
C73 C89 C85 119.1(11) . . ?
C74 C90 C91 119.7(12) . . ?
C86 C91 C90 120.8(13) . . ?
C19 O5 Ir2 126.1(5) . . ?
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
Ir2 C8 1.974(9) . ?
Ir2 C28 1.980(10) . ?
Ir2 N2 2.040(8) . ?
Ir2 N1 2.046(8) . ?
Ir2 O5 2.090(7) . ?
Ir2 O4 2.134(6) . ?
O4 C13 1.295(12) . ?
N2 C26 1.326(14) . ?
N2 C12 1.391(13) . ?
F5 C20 1.366(13) . ?
N1 C14 1.320(11) . ?
N1 C18 1.384(12) . ?
F6 C23 1.374(14) . ?
C7 C11 1.407(14) . ?
C7 C8 1.414(15) . ?
C7 C18 1.474(13) . ?
C8 C25 1.402(13) . ?
F8 C11 1.378(13) . ?
F7 C29 1.351(11) . ?
C11 C24 1.359(15) . ?
C12 C15 1.384(17) . ?
C12 C16 1.455(16) . ?
C13 C21 1.393(13) . ?
C13 C27 1.505(12) . ?
C14 C22 1.377(15) . ?
C15 C41 1.347(19) . ?
C16 C20 1.401(15) . ?
C16 C28 1.417(15) . ?
C17 C23 1.359(14) . ?
C17 C28 1.419(15) . ?
C18 C32 1.384(15) . ?
C19 O5 1.297(12) . ?
C19 C21 1.429(13) . ?
C19 C31 1.490(13) . ?
C20 C33 1.377(18) . ?
C22 C39 1.387(16) . ?
C23 C33 1.363(16) . ?
C24 C29 1.382(16) . ?
C25 C29 1.369(14) . ?
C26 C43 1.393(17) . ?
C27 C34 1.370(15) . ?
C27 C37 1.396(15) . ?
C30 C36 1.384(15) . ?
C30 C31 1.408(14) . ?
C31 C35 1.401(13) . ?
C32 C39 1.396(15) . ?
C34 C38 1.414(14) . ?
C35 C42 1.384(15) . ?
C36 C44 1.384(15) . ?
C37 C45 1.404(14) . ?
C38 C40 1.382(19) . ?
C40 C45 1.359(18) . ?
C41 C43 1.383(18) . ?
C42 C44 1.398(16) . ?
Ir1 C72 1.979(13) . ?
Ir1 C87 1.983(10) . ?
Ir1 N4 2.025(8) . ?
Ir1 N3 2.057(8) . ?
Ir1 O1 2.132(6) . ?
Ir1 O2 2.156(8) . ?
O2 C71 1.278(12) . ?
F4 C77 1.355(11) . ?
N3 C64 1.325(13) . ?
N3 C56 1.362(15) . ?
O1 C69 1.253(13) . ?
F2 C79 1.335(13) . ?
N4 C62 1.338(12) . ?
N4 C78 1.377(13) . ?
F3 C84 1.378(12) . ?
F1 C61 1.364(13) . ?
C55 C79 1.388(17) . ?
C55 C72 1.390(15) . ?
C56 C73 1.438(16) . ?
C56 C60 1.447(16) . ?
C57 C84 1.402(15) . ?
C57 C87 1.413(15) . ?
C57 C78 1.446(14) . ?
C58 C77 1.351(15) . ?
C58 C87 1.419(13) . ?
C59 C61 1.382(16) . ?
C59 C79 1.411(16) . ?
C60 C61 1.418(16) . ?
C60 C72 1.425(15) . ?
C62 C82 1.360(15) . ?
C63 C68 1.365(14) . ?
C63 C65 1.401(16) . ?
C63 C71 1.487(15) . ?
C64 C85 1.377(15) . ?
C65 C67 1.373(18) . ?
C66 C84 1.354(15) . ?
C66 C77 1.415(16) . ?
C67 C75 1.365(17) . ?
C68 C83 1.407(16) . ?
C69 C70 1.410(16) . ?
C69 C74 1.524(13) . ?
C70 C71 1.404(15) . ?
C73 C89 1.360(19) . ?
C74 C80 1.367(15) . ?
C74 C90 1.369(16) . ?
C75 C83 1.380(17) . ?
C76 C88 1.348(18) . ?
C76 C82 1.389(19) . ?
C78 C88 1.419(15) . ?
C80 C81 1.386(16) . ?
C81 C86 1.348(18) . ?
C85 C89 1.404(19) . ?
C86 C91 1.346(19) . ?
C90 C91 1.395(17) . ?
