#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/18/7001827.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_7001827
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)(C4H8O)0.5
_chemical_formula_sum            'C39 H27 F4 Ir N2 O2.5'
_chemical_formula_weight         831.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 94.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   23.963(5)
_cell_length_b                   19.684(4)
_cell_length_c                   27.110(5)
_cell_measurement_reflns_used    19220
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.78
_cell_measurement_theta_min      1.41
_cell_volume                     12756(4)
_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 0.956
_diffrn_measured_fraction_theta_max 0.956
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            36083
_diffrn_reflns_theta_full        32.78
_diffrn_reflns_theta_max         32.78
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    4.251
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   HKL2000-Scalepack
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6528
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.862
_refine_diff_density_min         -4.137
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         19220
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0427
_refine_ls_shift/su_max          1.404
_refine_ls_shift/su_mean         0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0860P)²+47.1400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                16835
_reflns_number_total             19220
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907058c.txt
_cod_data_source_block           1A
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C39 H27 F4 Ir1 N2 O2.5'
_cod_database_code               7001827
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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 0.258385(6) 0.147560(7) 0.132347(5) 0.01631(5) Uani 1 1 d . . .
Ir2 Ir 0.095851(6) 0.729075(6) 0.037339(5) 0.01415(5) Uani 1 1 d . . .
O1 O 0.18812(12) 0.08371(14) 0.14165(11) 0.0210(5) Uani 1 1 d . . .
O2 O 0.20143(13) 0.23194(14) 0.12909(12) 0.0224(6) Uani 1 1 d . . .
O3 O 0.09989(12) 0.74039(14) -0.04079(10) 0.0175(5) Uani 1 1 d . . .
O4 O 0.04010(11) 0.81379(14) 0.03515(10) 0.0181(5) Uani 1 1 d . . .
N5 N 0.26977(15) 0.14793(17) 0.20761(13) 0.0210(7) Uani 1 1 d . . .
N6 N 0.25191(15) 0.14723(16) 0.05715(13) 0.0183(6) Uani 1 1 d . . .
N7 N 0.16657(13) 0.78574(15) 0.04856(11) 0.0150(5) Uani 1 1 d . . .
N8 N 0.02854(13) 0.66524(16) 0.03224(12) 0.0174(6) Uani 1 1 d . . .
F1 F 0.39832(15) 0.00500(18) 0.24788(11) 0.0461(8) Uani 1 1 d . . .
F2 F 0.39208(11) -0.05939(13) 0.08224(11) 0.0289(5) Uani 1 1 d . . .
F3 F 0.44795(13) 0.29041(17) 0.17346(12) 0.0402(7) Uani 1 1 d . . .
F4 F 0.39557(12) 0.24747(15) 0.00717(11) 0.0341(6) Uani 1 1 d . . .
F5 F 0.17504(13) 0.47236(13) 0.03807(14) 0.0412(7) Uani 1 1 d . . .
F6 F 0.30410(12) 0.64727(14) 0.06839(13) 0.0355(7) Uani 1 1 d . . .
F7 F -0.01019(14) 0.61803(19) 0.18010(11) 0.0444(8) Uani 1 1 d . . .
F8 F 0.13178(14) 0.77015(17) 0.23266(10) 0.0388(7) Uani 1 1 d . . .
C1 C 0.13902(16) 0.10298(19) 0.14966(14) 0.0191(7) Uani 1 1 d . . .
C2 C 0.09960(17) 0.04722(19) 0.16227(14) 0.0197(7) Uani 1 1 d . . .
C3 C 0.04644(18) 0.0595(2) 0.17806(16) 0.0259(8) Uani 1 1 d . . .
H3 H 0.0340 0.1039 0.1813 0.031 Uiso 1 1 calc R . .
C4 C 0.01179(19) 0.0054(2) 0.18899(17) 0.0283(9) Uani 1 1 d . . .
H4 H -0.0237 0.0140 0.1994 0.034 Uiso 1 1 calc R . .
C5 C 0.0296(2) -0.0606(2) 0.18453(18) 0.0328(10) Uani 1 1 d . . .
H5 H 0.0065 -0.0964 0.1923 0.039 Uiso 1 1 calc R . .
C6 C 0.0824(2) -0.0734(2) 0.1682(2) 0.0390(12) Uani 1 1 d . . .
H6 H 0.0942 -0.1179 0.1642 0.047 Uiso 1 1 calc R . .
C7 C 0.1175(2) -0.0199(2) 0.15800(19) 0.0311(9) Uani 1 1 d . . .
H7 H 0.1532 -0.0289 0.1482 0.037 Uiso 1 1 calc R . .
C8 C 0.11948(17) 0.1701(2) 0.14688(15) 0.0215(7) Uani 1 1 d . . .
H8 H 0.0819 0.1763 0.1523 0.026 Uiso 1 1 calc R . .
C9 C 0.14977(17) 0.22930(19) 0.13689(15) 0.0198(7) Uani 1 1 d . . .
C10 C 0.12083(18) 0.2964(2) 0.13849(15) 0.0220(7) Uani 1 1 d . . .
C11 C 0.1527(2) 0.3555(2) 0.1433(2) 0.0346(11) Uani 1 1 d . . .
H11 H 0.1915 0.3526 0.1439 0.042 Uiso 1 1 calc R . .
C12 C 0.1277(2) 0.4185(2) 0.1472(2) 0.0420(13) Uani 1 1 d . . .
H12 H 0.1498 0.4573 0.1495 0.050 Uiso 1 1 calc R . .
C13 C 0.0705(2) 0.4245(2) 0.1478(2) 0.0353(11) Uani 1 1 d . . .
H13 H 0.0540 0.4666 0.1523 0.042 Uiso 1 1 calc R . .
C14 C 0.0381(2) 0.3666(3) 0.1414(2) 0.0368(11) Uani 1 1 d . . .
H14 H -0.0006 0.3702 0.1399 0.044 Uiso 1 1 calc R . .
C15 C 0.0626(2) 0.3036(2) 0.1372(2) 0.0327(10) Uani 1 1 d . . .
H15 H 0.0401 0.2652 0.1334 0.039 Uiso 1 1 calc R . .
C16 C 0.2413(2) 0.1883(2) 0.23750(17) 0.0304(9) Uani 1 1 d . . .
H16 H 0.2161 0.2197 0.2232 0.036 Uiso 1 1 calc R . .
C17 C 0.2483(2) 0.1845(3) 0.28850(18) 0.0372(11) Uani 1 1 d . . .
H17 H 0.2279 0.2126 0.3082 0.045 Uiso 1 1 calc R . .
C18 C 0.2859(2) 0.1382(3) 0.30966(17) 0.0354(11) Uani 1 1 d . . .
H18 H 0.2909 0.1341 0.3439 0.042 Uiso 1 1 calc R . .
C19 C 0.3160(2) 0.0982(2) 0.27944(16) 0.0306(9) Uani 1 1 d . . .
H19 H 0.3424 0.0679 0.2933 0.037 Uiso 1 1 calc R . .
C20 C 0.30720(18) 0.1027(2) 0.22829(15) 0.0226(7) Uani 1 1 d . . .
C21 C 0.33281(17) 0.0611(2) 0.19120(15) 0.0222(7) Uani 1 1 d . . .
C22 C 0.3753(2) 0.0136(2) 0.20140(17) 0.0279(9) Uani 1 1 d . . .
C23 C 0.3962(2) -0.0278(2) 0.16555(18) 0.0292(9) Uani 1 1 d . . .
H23 H 0.4245 -0.0593 0.1730 0.035 Uiso 1 1 calc R . .
C24 C 0.37250(17) -0.01930(19) 0.11824(16) 0.0226(7) Uani 1 1 d . . .
C25 C 0.33165(16) 0.02896(19) 0.10490(15) 0.0207(7) Uani 1 1 d . . .
H25 H 0.3179 0.0335 0.0721 0.025 Uiso 1 1 calc R . .
C26 C 0.31175(16) 0.07048(18) 0.14169(14) 0.0185(7) Uani 1 1 d . . .
C27 C 0.29315(17) 0.17857(18) 0.03354(15) 0.0197(7) Uani 1 1 d . . .
C28 C 0.28995(19) 0.1825(2) -0.01772(15) 0.0240(8) Uani 1 1 d . . .
H28 H 0.3188 0.2027 -0.0337 0.029 Uiso 1 1 calc R . .
C29 C 0.2440(2) 0.1564(2) -0.04505(16) 0.0272(9) Uani 1 1 d . . .
H29 H 0.2417 0.1594 -0.0794 0.033 Uiso 1 1 calc R . .
C30 C 0.2011(2) 0.1257(2) -0.02102(16) 0.0273(8) Uani 1 1 d . . .
H30 H 0.1696 0.1085 -0.0387 0.033 Uiso 1 1 calc R . .
C31 C 0.20706(18) 0.1217(2) 0.03015(16) 0.0234(8) Uani 1 1 d . . .
H31 H 0.1790 0.1006 0.0466 0.028 Uiso 1 1 calc R . .
C32 C 0.32562(15) 0.20246(17) 0.11896(14) 0.0162(6) Uani 1 1 d . . .
C33 C 0.36375(19) 0.2314(2) 0.15416(16) 0.0242(8) Uani 1 1 d . . .
H33 H 0.3575 0.2293 0.1876 0.029 Uiso 1 1 calc R . .
C34 C 0.41096(19) 0.2633(2) 0.13873(18) 0.0272(9) Uani 1 1 d . . .
C35 C 0.42277(19) 0.2693(2) 0.09024(18) 0.0278(9) Uani 1 1 d . . .
H35 H 0.4549 0.2911 0.0811 0.033 Uiso 1 1 calc R . .
C36 C 0.38442(18) 0.2412(2) 0.05551(16) 0.0234(8) Uani 1 1 d . . .
C37 C 0.33600(16) 0.20767(19) 0.06809(14) 0.0190(7) Uani 1 1 d . . .
C38 C 0.07318(16) 0.78506(19) -0.06755(14) 0.0177(6) Uani 1 1 d . . .
C39 C 0.08287(17) 0.7811(2) -0.12130(14) 0.0202(7) Uani 1 1 d . . .
C40 C 0.0767(2) 0.8379(3) -0.15260(17) 0.0365(11) Uani 1 1 d . . .
H40 H 0.0674 0.8798 -0.1396 0.044 Uiso 1 1 calc R . .
C41 C 0.0845(3) 0.8322(3) -0.20288(19) 0.0463(15) Uani 1 1 d . . .
H41 H 0.0809 0.8703 -0.2232 0.056 Uiso 1 1 calc R . .
C42 C 0.0977(2) 0.7691(3) -0.22258(18) 0.0371(12) Uani 1 1 d . . .
H42 H 0.1018 0.7647 -0.2563 0.045 Uiso 1 1 calc R . .
C43 C 0.1048(2) 0.7132(3) -0.19202(16) 0.0312(9) Uani 1 1 d . . .
H43 H 0.1141 0.6715 -0.2052 0.037 Uiso 1 1 calc R . .
C44 C 0.09806(19) 0.7191(2) -0.14174(16) 0.0248(8) Uani 1 1 d . . .
H44 H 0.1037 0.6814 -0.1214 0.030 Uiso 1 1 calc R . .
C45 C 0.03531(17) 0.8337(2) -0.05195(14) 0.0213(7) Uani 1 1 d . . .
H45 H 0.0182 0.8613 -0.0764 0.026 Uiso 1 1 calc R . .
C46 C 0.02044(15) 0.84527(17) -0.00353(13) 0.0151(6) Uani 1 1 d . . .
C47 C -0.02055(16) 0.90042(18) 0.00606(14) 0.0178(6) Uani 1 1 d . . .
C48 C -0.02418(17) 0.9234(2) 0.05451(15) 0.0214(7) Uani 1 1 d . . .
H48 H -0.0015 0.9040 0.0799 0.026 Uiso 1 1 calc R . .
C49 C -0.06093(18) 0.9746(2) 0.06529(16) 0.0254(8) Uani 1 1 d . . .
H49 H -0.0627 0.9894 0.0977 0.031 Uiso 1 1 calc R . .
C50 C -0.09550(18) 1.0043(2) 0.02732(17) 0.0245(8) Uani 1 1 d . . .
H50 H -0.1204 1.0386 0.0346 0.029 Uiso 1 1 calc R . .
C51 C -0.09245(18) 0.9825(2) -0.02085(17) 0.0247(8) Uani 1 1 d . . .
H51 H -0.1149 1.0024 -0.0462 0.030 Uiso 1 1 calc R . .
C52 C -0.05528(17) 0.9300(2) -0.03138(15) 0.0212(7) Uani 1 1 d . . .
H52 H -0.0538 0.9149 -0.0638 0.025 Uiso 1 1 calc R . .
C53 C 0.16696(18) 0.85388(19) 0.05150(16) 0.0221(7) Uani 1 1 d . . .
H53 H 0.1332 0.8770 0.0468 0.027 Uiso 1 1 calc R . .
C54 C 0.21532(19) 0.8909(2) 0.06115(18) 0.0279(9) Uani 1 1 d . . .
H54 H 0.2143 0.9380 0.0634 0.033 Uiso 1 1 calc R . .
C55 C 0.2656(2) 0.8559(2) 0.0675(2) 0.0305(10) Uani 1 1 d . . .
H55 H 0.2990 0.8795 0.0732 0.037 Uiso 1 1 calc R . .
C56 C 0.26577(18) 0.7855(2) 0.06523(17) 0.0253(8) Uani 1 1 d . . .
H56 H 0.2993 0.7619 0.0698 0.030 Uiso 1 1 calc R . .
C57 C 0.21585(16) 0.7503(2) 0.05616(14) 0.0189(7) Uani 1 1 d . . .
C58 C 0.15229(17) 0.65442(18) 0.04238(14) 0.0180(7) Uani 1 1 d . . .
C59 C 0.14123(18) 0.5849(2) 0.03799(15) 0.0223(7) Uani 1 1 d . . .
H59 H 0.1048 0.5693 0.0314 0.027 Uiso 1 1 calc R . .
C60 C 0.18520(19) 0.5398(2) 0.04352(17) 0.0266(8) Uani 1 1 d . . .
C61 C 0.2405(2) 0.5591(2) 0.05381(18) 0.0290(9) Uani 1 1 d . . .
H61 H 0.2693 0.5275 0.0572 0.035 Uiso 1 1 calc R . .
C62 C 0.25028(17) 0.6282(2) 0.05871(16) 0.0239(8) Uani 1 1 d . . .
C63 C 0.20804(16) 0.67664(18) 0.05258(14) 0.0176(6) Uani 1 1 d . . .
C64 C 0.00367(18) 0.6440(2) -0.01063(15) 0.0236(8) Uani 1 1 d . . .
H64 H 0.0168 0.6597 -0.0400 0.028 Uiso 1 1 calc R . .
C65 C -0.0408(2) 0.5995(3) -0.01271(18) 0.0315(9) Uani 1 1 d . . .
H65 H -0.0578 0.5856 -0.0429 0.038 Uiso 1 1 calc R . .
C66 C -0.0595(2) 0.5761(3) 0.03122(18) 0.0319(10) Uani 1 1 d . . .
H66 H -0.0897 0.5463 0.0308 0.038 Uiso 1 1 calc R . .
C67 C -0.03380(19) 0.5967(2) 0.07567(17) 0.0291(9) Uani 1 1 d . . .
H67 H -0.0458 0.5802 0.1053 0.035 Uiso 1 1 calc R . .
C68 C 0.01043(17) 0.6425(2) 0.07588(15) 0.0215(7) Uani 1 1 d . . .
C69 C 0.08564(16) 0.71680(19) 0.10846(13) 0.0163(6) Uani 1 1 d . . .
C70 C 0.04188(17) 0.6716(2) 0.11936(14) 0.0209(7) Uani 1 1 d . . .
C71 C 0.03134(19) 0.6611(2) 0.16887(16) 0.0278(9) Uani 1 1 d . . .
C72 C 0.0606(2) 0.6930(3) 0.20768(16) 0.0317(9) Uani 1 1 d . . .
H72 H 0.0527 0.6853 0.2403 0.038 Uiso 1 1 calc R . .
C73 C 0.1022(2) 0.7370(2) 0.19540(15) 0.0258(8) Uani 1 1 d . . .
C74 C 0.11590(17) 0.7490(2) 0.14789(15) 0.0213(7) Uani 1 1 d . . .
H74 H 0.1451 0.7783 0.1419 0.026 Uiso 1 1 calc R . .
O5 O 0.3094(5) 0.4006(7) 0.2023(6) 0.185(5) Uani 1 1 d DU . .
C76 C 0.3662(5) 0.4960(5) 0.1809(5) 0.099(3) Uani 1 1 d DU . .
H76A H 0.3918 0.5145 0.2067 0.118 Uiso 1 1 calc R . .
H76B H 0.3768 0.5117 0.1490 0.118 Uiso 1 1 calc R . .
C75 C 0.3640(6) 0.4232(7) 0.1831(6) 0.141(5) Uani 1 1 d DU . .
H75A H 0.3949 0.4065 0.2047 0.169 Uiso 1 1 calc R . .
H75B H 0.3674 0.4045 0.1504 0.169 Uiso 1 1 calc R . .
C77 C 0.3152(11) 0.5112(14) 0.1878(11) 0.279(13) Uani 1 1 d DU . .
H77A H 0.2999 0.5321 0.1574 0.335 Uiso 1 1 calc R . .
H77B H 0.3167 0.5465 0.2128 0.335 Uiso 1 1 calc R . .
C78 C 0.2734(9) 0.4620(11) 0.2021(10) 0.248(11) Uani 1 1 d DU . .
H78A H 0.2417 0.4589 0.1779 0.298 Uiso 1 1 calc R . .
H78B H 0.2604 0.4716 0.2345 0.298 Uiso 1 1 calc R . .
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
C26 Ir1 C32 85.19(15) . . ?
C26 Ir1 N6 97.39(14) . . ?
C32 Ir1 N6 79.95(15) . . ?
C26 Ir1 N5 80.52(15) . . ?
C32 Ir1 N5 97.28(15) . . ?
N6 Ir1 N5 176.70(13) . . ?
C26 Ir1 O1 92.37(13) . . ?
C32 Ir1 O1 175.27(13) . . ?
N6 Ir1 O1 96.38(13) . . ?
N5 Ir1 O1 86.30(13) . . ?
C26 Ir1 O2 175.03(14) . . ?
C32 Ir1 O2 95.31(13) . . ?
N6 Ir1 O2 87.55(12) . . ?
N5 Ir1 O2 94.52(13) . . ?
O1 Ir1 O2 87.47(11) . . ?
C69 Ir2 C58 88.43(15) . . ?
C69 Ir2 N7 94.57(14) . . ?
C58 Ir2 N7 80.79(14) . . ?
C69 Ir2 N8 80.78(15) . . ?
C58 Ir2 N8 94.58(15) . . ?
N7 Ir2 N8 173.58(12) . . ?
C69 Ir2 O4 90.17(13) . . ?
C58 Ir2 O4 175.55(14) . . ?
N7 Ir2 O4 95.11(11) . . ?
N8 Ir2 O4 89.36(12) . . ?
C69 Ir2 O3 175.36(13) . . ?
C58 Ir2 O3 93.86(13) . . ?
N7 Ir2 O3 89.78(12) . . ?
N8 Ir2 O3 95.00(12) . . ?
O4 Ir2 O3 87.85(10) . . ?
C1 O1 Ir1 126.4(3) . . ?
C9 O2 Ir1 125.8(2) . . ?
C38 O3 Ir2 125.2(2) . . ?
C46 O4 Ir2 126.5(2) . . ?
C16 N5 C20 119.0(4) . . ?
C16 N5 Ir1 124.3(3) . . ?
C20 N5 Ir1 116.7(3) . . ?
C31 N6 C27 119.2(4) . . ?
C31 N6 Ir1 123.0(3) . . ?
C27 N6 Ir1 117.5(3) . . ?
C53 N7 C57 119.7(3) . . ?
C53 N7 Ir2 124.0(3) . . ?
C57 N7 Ir2 116.3(2) . . ?
C64 N8 C68 120.2(3) . . ?
C64 N8 Ir2 123.6(3) . . ?
C68 N8 Ir2 116.2(3) . . ?
O1 C1 C8 125.6(4) . . ?
O1 C1 C2 115.2(3) . . ?
C8 C1 C2 119.2(3) . . ?
C3 C2 C7 118.8(4) . . ?
C3 C2 C1 123.1(4) . . ?
C7 C2 C1 118.1(4) . . ?
C2 C3 C4 120.3(4) . . ?
C5 C4 C3 120.6(4) . . ?
C4 C5 C6 119.6(4) . . ?
C7 C6 C5 120.2(4) . . ?
C6 C7 C2 120.6(4) . . ?
C1 C8 C9 128.0(4) . . ?
O2 C9 C8 125.9(4) . . ?
O2 C9 C10 115.3(3) . . ?
C8 C9 C10 118.6(4) . . ?
C11 C10 C15 117.2(4) . . ?
C11 C10 C9 119.2(4) . . ?
C15 C10 C9 123.5(4) . . ?
C12 C11 C10 121.1(5) . . ?
C13 C12 C11 121.0(5) . . ?
C12 C13 C14 118.5(4) . . ?
C15 C14 C13 120.9(5) . . ?
C14 C15 C10 121.1(5) . . ?
N5 C16 C17 122.5(5) . . ?
C18 C17 C16 118.8(5) . . ?
C19 C18 C17 119.0(4) . . ?
C18 C19 C20 120.6(5) . . ?
N5 C20 C19 120.2(4) . . ?
N5 C20 C21 112.3(3) . . ?
C19 C20 C21 127.4(4) . . ?
C22 C21 C26 118.9(4) . . ?
C22 C21 C20 125.0(4) . . ?
C26 C21 C20 116.1(4) . . ?
F1 C22 C23 115.8(4) . . ?
F1 C22 C21 120.9(4) . . ?
C23 C22 C21 123.3(4) . . ?
C24 C23 C22 115.7(4) . . ?
F2 C24 C23 117.1(4) . . ?
F2 C24 C25 118.6(4) . . ?
C23 C24 C25 124.2(4) . . ?
C24 C25 C26 118.8(4) . . ?
C25 C26 C21 118.9(4) . . ?
C25 C26 Ir1 127.1(3) . . ?
C21 C26 Ir1 113.9(3) . . ?
N6 C27 C28 120.3(4) . . ?
N6 C27 C37 112.2(3) . . ?
C28 C27 C37 127.5(4) . . ?
C29 C28 C27 120.1(4) . . ?
C28 C29 C30 119.8(4) . . ?
C31 C30 C29 117.7(4) . . ?
N6 C31 C30 122.8(4) . . ?
C33 C32 C37 118.9(3) . . ?
C33 C32 Ir1 126.5(3) . . ?
C37 C32 Ir1 114.4(3) . . ?
C34 C33 C32 119.2(4) . . ?
F3 C34 C35 117.6(4) . . ?
F3 C34 C33 118.5(4) . . ?
C35 C34 C33 123.9(4) . . ?
C34 C35 C36 116.5(4) . . ?
F4 C36 C35 116.9(4) . . ?
F4 C36 C37 120.0(4) . . ?
C35 C36 C37 123.1(4) . . ?
C36 C37 C32 118.4(4) . . ?
C36 C37 C27 126.0(4) . . ?
C32 C37 C27 115.6(3) . . ?
O3 C38 C45 127.2(3) . . ?
O3 C38 C39 114.3(3) . . ?
C45 C38 C39 118.5(3) . . ?
C44 C39 C40 118.3(4) . . ?
C44 C39 C38 119.6(4) . . ?
C40 C39 C38 122.1(4) . . ?
C41 C40 C39 120.8(5) . . ?
C40 C41 C42 119.6(5) . . ?
C43 C42 C41 120.1(4) . . ?
C42 C43 C44 120.3(5) . . ?
C43 C44 C39 120.8(4) . . ?
C46 C45 C38 127.2(3) . . ?
O4 C46 C45 125.8(3) . . ?
O4 C46 C47 114.7(3) . . ?
C45 C46 C47 119.5(3) . . ?
C52 C47 C48 118.4(3) . . ?
C52 C47 C46 122.8(3) . . ?
C48 C47 C46 118.8(3) . . ?
C49 C48 C47 121.1(4) . . ?
C48 C49 C50 120.0(4) . . ?
C51 C50 C49 119.8(4) . . ?
C50 C51 C52 119.8(4) . . ?
C47 C52 C51 120.9(4) . . ?
N7 C53 C54 122.8(4) . . ?
C53 C54 C55 118.1(4) . . ?
C56 C55 C54 119.7(4) . . ?
C55 C56 C57 120.0(4) . . ?
N7 C57 C56 119.6(4) . . ?
N7 C57 C63 112.8(3) . . ?
C56 C57 C63 127.6(4) . . ?
C59 C58 C63 119.4(3) . . ?
C59 C58 Ir2 126.3(3) . . ?
C63 C58 Ir2 114.3(3) . . ?
C60 C59 C58 118.9(4) . . ?
F5 C60 C59 119.3(4) . . ?
F5 C60 C61 116.9(4) . . ?
C59 C60 C61 123.8(4) . . ?
C62 C61 C60 116.2(4) . . ?
F6 C62 C61 116.4(4) . . ?
F6 C62 C63 120.5(4) . . ?
C61 C62 C63 123.0(4) . . ?
C62 C63 C58 118.7(3) . . ?
C62 C63 C57 125.6(4) . . ?
C58 C63 C57 115.7(3) . . ?
N8 C64 C65 122.1(4) . . ?
C64 C65 C66 118.3(4) . . ?
C67 C66 C65 120.3(4) . . ?
C66 C67 C68 119.3(4) . . ?
N8 C68 C67 119.8(4) . . ?
N8 C68 C70 113.0(3) . . ?
C67 C68 C70 127.1(4) . . ?
C74 C69 C70 118.3(3) . . ?
C74 C69 Ir2 126.6(3) . . ?
C70 C69 Ir2 115.0(3) . . ?
C71 C70 C69 118.5(4) . . ?
C71 C70 C68 126.5(4) . . ?
C69 C70 C68 114.9(3) . . ?
F7 C71 C72 117.1(4) . . ?
F7 C71 C70 119.4(4) . . ?
C72 C71 C70 123.4(4) . . ?
C71 C72 C73 116.1(4) . . ?
F8 C73 C74 117.9(4) . . ?
F8 C73 C72 118.1(4) . . ?
C74 C73 C72 124.0(4) . . ?
C73 C74 C69 119.6(4) . . ?
C78 O5 C75 106.1(15) . . ?
C77 C76 C75 100.9(15) . . ?
C76 C75 O5 110.2(11) . . ?
C76 C77 C78 124(2) . . ?
C77 C78 O5 97.4(18) . . ?
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 C26 1.989(4) . ?
Ir1 C32 1.994(3) . ?
Ir1 N6 2.034(3) . ?
Ir1 N5 2.040(4) . ?
Ir1 O1 2.130(3) . ?
Ir1 O2 2.148(3) . ?
Ir2 C69 1.975(4) . ?
Ir2 C58 1.995(4) . ?
Ir2 N7 2.034(3) . ?
Ir2 N8 2.042(3) . ?
Ir2 O4 2.135(3) . ?
Ir2 O3 2.139(3) . ?
O1 C1 1.269(5) . ?
O2 C9 1.271(5) . ?
O3 C38 1.282(4) . ?
O4 C46 1.279(4) . ?
N5 C16 1.353(5) . ?
N5 C20 1.357(6) . ?
N6 C31 1.354(5) . ?
N6 C27 1.362(5) . ?
N7 C53 1.344(5) . ?
N7 C57 1.374(5) . ?
N8 C64 1.336(5) . ?
N8 C68 1.364(5) . ?
F1 C22 1.351(5) . ?
F2 C24 1.364(5) . ?
F3 C34 1.357(5) . ?
F4 C36 1.361(5) . ?
F5 C60 1.355(5) . ?
F6 C62 1.352(5) . ?
F7 C71 1.358(5) . ?
F8 C73 1.360(5) . ?
C1 C8 1.402(5) . ?
C1 C2 1.503(5) . ?
C2 C3 1.393(6) . ?
C2 C7 1.397(6) . ?
C3 C4 1.394(6) . ?
C4 C5 1.376(7) . ?
C5 C6 1.392(7) . ?
C6 C7 1.386(6) . ?
C8 C9 1.409(5) . ?
C9 C10 1.494(5) . ?
C10 C11 1.393(6) . ?
C10 C15 1.400(6) . ?
C11 C12 1.385(6) . ?
C12 C13 1.376(7) . ?
C13 C14 1.382(7) . ?
C14 C15 1.382(6) . ?
C16 C17 1.383(7) . ?
C17 C18 1.378(8) . ?
C18 C19 1.376(7) . ?
C19 C20 1.391(6) . ?
C20 C21 1.464(6) . ?
C21 C22 1.395(6) . ?
C21 C26 1.413(6) . ?
C22 C23 1.389(6) . ?
C23 C24 1.377(6) . ?
C24 C25 1.393(6) . ?
C25 C26 1.399(5) . ?
C27 C28 1.388(6) . ?
C27 C37 1.458(6) . ?
C28 C29 1.383(7) . ?
C29 C30 1.393(7) . ?
C30 C31 1.387(6) . ?
C32 C33 1.396(5) . ?
C32 C37 1.422(5) . ?
C33 C34 1.383(6) . ?
C34 C35 1.369(7) . ?
C35 C36 1.384(7) . ?
C36 C37 1.398(5) . ?
C38 C45 1.405(5) . ?
C38 C39 1.494(5) . ?
C39 C44 1.399(6) . ?
C39 C40 1.405(6) . ?
C40 C41 1.393(7) . ?
C41 C42 1.398(8) . ?
C42 C43 1.380(7) . ?
C43 C44 1.389(6) . ?
C45 C46 1.402(5) . ?
C46 C47 1.499(5) . ?
C47 C52 1.395(5) . ?
C47 C48 1.398(5) . ?
C48 C49 1.383(5) . ?
C49 C50 1.403(6) . ?
C50 C51 1.382(6) . ?
C51 C52 1.406(5) . ?
C53 C54 1.378(6) . ?
C54 C55 1.388(7) . ?
C55 C56 1.386(6) . ?
C56 C57 1.389(6) . ?
C57 C63 1.465(5) . ?
C58 C59 1.398(5) . ?
C58 C63 1.415(5) . ?
C59 C60 1.378(6) . ?
C60 C61 1.388(7) . ?
C61 C62 1.384(6) . ?
C62 C63 1.393(5) . ?
C64 C65 1.377(6) . ?
C65 C66 1.381(7) . ?
C66 C67 1.376(7) . ?
C67 C68 1.391(6) . ?
C68 C70 1.470(6) . ?
C69 C74 1.400(5) . ?
C69 C70 1.422(5) . ?
C70 C71 1.398(6) . ?
C71 C72 1.374(7) . ?
C72 C73 1.379(7) . ?
C73 C74 1.372(6) . ?
O5 C78 1.485(14) . ?
O5 C75 1.507(13) . ?
C76 C77 1.28(3) . ?
C76 C75 1.434(14) . ?
C77 C78 1.466(15) . ?
