#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/57/7035768.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_7035768
loop_
_publ_author_name
'Duan, Tainan'
'Chang, Ting-Kuang'
'Chi, Yun'
'Wang, Jin-Yun'
'Chen, Zhong-Ning'
'Hung, Wen-Yi'
'Chen, Chang-Hsuan'
'Lee, Gene-Hsiang'
_publ_section_title
;
 Blue-emitting heteroleptic Ir(iii) phosphors with functional
 2,3'-bipyridine or 2-(pyrimidin-5-yl)pyridine cyclometalates.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14613
_journal_page_last               14624
_journal_paper_doi               10.1039/c5dt01844g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C48 H56 F6 Ir N8 O4'
_chemical_formula_weight         1115.21
_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_block_doi                 10.5517/cc13w3wz
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-15 deposited with the CCDC.
2015-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                106.7420(10)
_cell_angle_beta                 96.0820(10)
_cell_angle_gamma                99.5340(10)
_cell_formula_units_Z            2
_cell_length_a                   12.8914(5)
_cell_length_b                   13.0578(5)
_cell_length_c                   15.8885(6)
_cell_measurement_reflns_used    9160
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.28
_cell_volume                     2492.16(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       '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  0.0411
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32464
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    2.751
_exptl_absorpt_correction_T_max  0.7337
_exptl_absorpt_correction_T_min  0.4548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2001)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1126
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.502
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         11416
_refine_ls_number_restraints     201
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0447P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                10481
_reflns_number_total             11416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt01844g2.cif
_cod_data_source_block           complex
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7035768--7035769.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7035768
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
Ir Ir 0.794413(10) 0.848845(10) 0.671682(8) 0.02291(5) Uani 1 1 d . A .
O1 O 0.8839(2) 0.7757(2) 0.34886(17) 0.0397(7) Uani 1 1 d . . .
O2 O 0.8789(2) 1.1276(2) 0.49525(18) 0.0372(6) Uani 1 1 d . . .
O3 O 0.4738(2) 1.0395(3) 0.6385(2) 0.0481(8) Uani 1 1 d . A .
O4 O 0.4343(2) 0.6992(2) 0.4459(2) 0.0481(8) Uani 1 1 d . A .
N1 N 0.9522(2) 0.8646(2) 0.7401(2) 0.0252(6) Uani 1 1 d . A .
N2 N 0.7704(2) 0.7862(2) 0.7812(2) 0.0276(6) Uani 1 1 d . A .
N3 N 0.8030(2) 0.7039(2) 0.5830(2) 0.0265(6) Uani 1 1 d . . .
N4 N 0.8833(2) 0.9544(3) 0.4235(2) 0.0306(7) Uani 1 1 d . . .
N5 N 0.8471(2) 1.0053(2) 0.5731(2) 0.0273(6) Uani 1 1 d . . .
N6 N 0.7775(2) 1.0014(2) 0.74215(19) 0.0264(6) Uani 1 1 d . A .
N7 N 0.4522(3) 0.8664(3) 0.5418(2) 0.0396(8) Uani 1 1 d . A .
N8 N 0.5895(2) 0.7634(3) 0.5472(2) 0.0315(7) Uani 1 1 d . A .
C1 C 1.0428(3) 0.9057(3) 0.7146(3) 0.0300(8) Uani 1 1 d . . .
H1 H 1.0378 0.9188 0.6586 0.036 Uiso 1 1 calc R . .
C2 C 1.1411(3) 0.9294(3) 0.7657(3) 0.0347(8) Uani 1 1 d . A .
H2 H 1.2021 0.9587 0.7449 0.042 Uiso 1 1 calc R . .
C3 C 1.1526(3) 0.9110(4) 0.8475(3) 0.0384(9) Uani 1 1 d . . .
C4 C 1.0604(3) 0.8633(3) 0.8712(3) 0.0379(9) Uani 1 1 d . A .
H4 H 1.0646 0.8466 0.9257 0.045 Uiso 1 1 calc R . .
C5 C 0.9620(3) 0.8395(3) 0.8169(2) 0.0283(7) Uani 1 1 d . . .
C6 C 0.8603(3) 0.7913(3) 0.8372(2) 0.0267(7) Uani 1 1 d . A .
C7 C 0.8332(3) 0.7457(3) 0.9030(2) 0.0313(8) Uani 1 1 d . . .
C8 C 0.7218(3) 0.7116(3) 0.8865(3) 0.0364(9) Uani 1 1 d . A .
H8 H 0.6794 0.6769 0.9198 0.044 Uiso 1 1 calc R . .
C9 C 0.6868(3) 0.7382(3) 0.8129(2) 0.0295(8) Uani 1 1 d . . .
C10 C 1.260(3) 0.933(2) 0.908(3) 0.055(3) Uani 0.554(5) 1 d PU A 1
C11 C 1.3303(8) 0.8741(11) 0.8811(8) 0.085(3) Uani 0.554(5) 1 d PU A 1
H11A H 1.3297 0.8615 0.8171 0.127 Uiso 0.554(5) 1 calc PR A 1
H11B H 1.3123 0.8039 0.8923 0.127 Uiso 0.554(5) 1 calc PR A 1
H11C H 1.4014 0.9130 0.9137 0.127 Uiso 0.554(5) 1 calc PR A 1
C12 C 1.3162(8) 1.0711(10) 0.9084(7) 0.080(2) Uani 0.554(5) 1 d PU A 1
H12A H 1.3267 1.0698 0.8479 0.119 Uiso 0.554(5) 1 calc PR A 1
H12B H 1.3849 1.0981 0.9484 0.119 Uiso 0.554(5) 1 calc PR A 1
H12C H 1.2672 1.1193 0.9290 0.119 Uiso 0.554(5) 1 calc PR A 1
C13 C 1.2480(11) 0.9709(11) 1.0108(8) 0.068(3) Uani 0.554(5) 1 d PU A 1
H13A H 1.2153 0.9075 1.0270 0.102 Uiso 0.554(5) 1 calc PR A 1
H13B H 1.2029 1.0253 1.0213 0.102 Uiso 0.554(5) 1 calc PR A 1
H13C H 1.3186 1.0031 1.0473 0.102 Uiso 0.554(5) 1 calc PR A 1
C10' C 1.260(4) 0.954(3) 0.911(4) 0.055(3) Uani 0.446(5) 1 d PU A 2
C11' C 1.2774(10) 0.8255(12) 0.9332(10) 0.085(3) Uani 0.446(5) 1 d PU A 2
H11D H 1.2202 0.8020 0.9638 0.127 Uiso 0.446(5) 1 calc PR A 2
H11E H 1.3465 0.8378 0.9708 0.127 Uiso 0.446(5) 1 calc PR A 2
H11F H 1.2747 0.7687 0.8766 0.127 Uiso 0.446(5) 1 calc PR A 2
C12' C 1.3530(9) 0.9633(14) 0.8616(9) 0.080(2) Uani 0.446(5) 1 d PU A 2
H12D H 1.3600 1.0304 0.8449 0.119 Uiso 0.446(5) 1 calc PR A 2
H12E H 1.3409 0.9000 0.8077 0.119 Uiso 0.446(5) 1 calc PR A 2
H12F H 1.4186 0.9653 0.8998 0.119 Uiso 0.446(5) 1 calc PR A 2
C13' C 1.2548(15) 1.0131(15) 0.9880(10) 0.068(3) Uani 0.446(5) 1 d PU A 2
H13D H 1.2374 1.0823 0.9849 0.102 Uiso 0.446(5) 1 calc PR A 2
H13E H 1.3238 1.0278 1.0265 0.102 Uiso 0.446(5) 1 calc PR A 2
H13F H 1.1994 0.9752 1.0126 0.102 Uiso 0.446(5) 1 calc PR A 2
C14 C 0.9012(4) 0.7375(4) 0.9806(3) 0.0440(10) Uani 1 1 d . A .
C15 C 0.5747(3) 0.7212(4) 0.7723(3) 0.0422(10) Uani 1 1 d . A .
C16 C 0.7808(3) 0.6046(3) 0.5959(3) 0.0337(8) Uani 1 1 d . . .
H16 H 0.7637 0.6012 0.6519 0.040 Uiso 1 1 calc R . .
C17 C 0.7820(3) 0.5090(3) 0.5310(3) 0.0391(9) Uani 1 1 d . . .
H17 H 0.7649 0.4412 0.5426 0.047 Uiso 1 1 calc R . .
C18 C 0.8082(3) 0.5105(3) 0.4480(3) 0.0363(9) Uani 1 1 d . A .
C19 C 0.8317(3) 0.6124(3) 0.4368(3) 0.0317(8) Uani 1 1 d . . .
H19 H 0.8510 0.6174 0.3819 0.038 Uiso 1 1 calc R . .
C20 C 0.8280(3) 0.7073(3) 0.5025(2) 0.0262(7) Uani 1 1 d . . .
C21 C 0.8470(3) 0.8181(3) 0.4963(2) 0.0256(7) Uani 1 1 d . . .
C22 C 0.8351(3) 0.8995(3) 0.5720(2) 0.0247(7) Uani 1 1 d . . .
C23 C 0.8720(3) 0.8520(3) 0.4234(2) 0.0293(8) Uani 1 1 d . . .
C24 C 0.8692(3) 1.0245(3) 0.4992(2) 0.0282(8) Uani 1 1 d . . .
C25 C 0.8142(4) 0.4066(3) 0.3762(3) 0.0489(11) Uani 1 1 d . . .
C26 C 0.923(3) 0.371(3) 0.4081(19) 0.071(6) Uani 0.554(5) 1 d PU A 1
H26A H 0.9246 0.3687 0.4694 0.106 Uiso 0.554(5) 1 calc PR A 1
H26B H 0.9850 0.4243 0.4056 0.106 Uiso 0.554(5) 1 calc PR A 1
H26C H 0.9255 0.2986 0.3687 0.106 Uiso 0.554(5) 1 calc PR A 1
C27 C 0.8272(11) 0.4218(10) 0.2879(8) 0.070(3) Uani 0.554(5) 1 d PU A 1
H27A H 0.7617 0.4376 0.2619 0.105 Uiso 0.554(5) 1 calc PR A 1
H27B H 0.8417 0.3548 0.2480 0.105 Uiso 0.554(5) 1 calc PR A 1
H27C H 0.8869 0.4828 0.2959 0.105 Uiso 0.554(5) 1 calc PR A 1
C26' C 0.920(4) 0.390(3) 0.380(3) 0.071(6) Uani 0.446(5) 1 d PU A 2
H26D H 0.9205 0.3169 0.3397 0.106 Uiso 0.446(5) 1 calc PR A 2
H26E H 0.9490 0.3950 0.4408 0.106 Uiso 0.446(5) 1 calc PR A 2
H26F H 0.9642 0.4453 0.3612 0.106 Uiso 0.446(5) 1 calc PR A 2
C27' C 0.7629(14) 0.4189(13) 0.2822(11) 0.070(3) Uani 0.446(5) 1 d PU A 2
H27D H 0.6911 0.4334 0.2860 0.105 Uiso 0.446(5) 1 calc PR A 2
H27E H 0.7591 0.3511 0.2339 0.105 Uiso 0.446(5) 1 calc PR A 2
H27F H 0.8078 0.4797 0.2700 0.105 Uiso 0.446(5) 1 calc PR A 2
C28 C 0.7290(4) 0.3106(4) 0.3753(4) 0.0662(15) Uani 1 1 d . A .
H28A H 0.7362 0.2448 0.3292 0.099 Uiso 0.554(5) 1 calc PR A 1
H28B H 0.6583 0.3263 0.3625 0.099 Uiso 0.554(5) 1 calc PR A 1
H28C H 0.7376 0.2987 0.4335 0.099 Uiso 0.554(5) 1 calc PR A 1
H28D H 0.7361 0.2448 0.3292 0.099 Uiso 0.446(5) 1 d PR A 2
H28E H 0.6583 0.3262 0.3626 0.099 Uiso 0.446(5) 1 d PR A 2
H28F H 0.7378 0.2988 0.4336 0.099 Uiso 0.446(5) 1 d PR A 2
C29 C 0.9085(5) 0.8137(4) 0.2743(3) 0.0555(13) Uani 1 1 d . . .
H29A H 0.8524 0.8496 0.2573 0.083 Uiso 1 1 calc R . .
H29B H 0.9127 0.7513 0.2237 0.083 Uiso 1 1 calc R . .
H29C H 0.9770 0.8658 0.2918 0.083 Uiso 1 1 calc R . .
C30 C 0.8516(4) 1.2058(4) 0.5683(3) 0.0509(12) Uani 1 1 d . . .
H30A H 0.7742 1.1907 0.5662 0.076 Uiso 1 1 calc R . .
H30B H 0.8752 1.2794 0.5646 0.076 Uiso 1 1 calc R . .
H30C H 0.8868 1.2008 0.6244 0.076 Uiso 1 1 calc R . .
C31 C 0.8542(3) 1.0770(3) 0.8038(2) 0.0321(8) Uani 1 1 d . . .
H31 H 0.9148 1.0543 0.8260 0.039 Uiso 1 1 calc R . .
C32 C 0.8488(4) 1.1843(3) 0.8357(3) 0.0419(10) Uani 1 1 d . A .
H32 H 0.9049 1.2343 0.8791 0.050 Uiso 1 1 calc R . .
C33 C 0.7611(4) 1.2210(3) 0.8050(3) 0.0451(11) Uani 1 1 d . . .
C34 C 0.6803(4) 1.1432(3) 0.7446(3) 0.0428(10) Uani 1 1 d . A .
H34 H 0.6178 1.1643 0.7241 0.051 Uiso 1 1 calc R . .
C35 C 0.6892(3) 1.0340(3) 0.7132(2) 0.0313(8) Uani 1 1 d . . .
C36 C 0.6142(3) 0.9463(3) 0.6451(2) 0.0309(8) Uani 1 1 d . A .
C37 C 0.6492(3) 0.8483(3) 0.6147(2) 0.0273(7) Uani 1 1 d . . .
C38 C 0.5125(3) 0.9495(3) 0.6073(3) 0.0347(8) Uani 1 1 d . . .
C39 C 0.4962(3) 0.7799(3) 0.5151(3) 0.0349(9) Uani 1 1 d . . .
C40 C 0.7707(17) 1.347(3) 0.832(2) 0.053(3) Uani 0.554(5) 1 d PU A 1
C41 C 0.8738(15) 1.4075(19) 0.8223(14) 0.104(6) Uani 0.554(5) 1 d PU A 1
H41A H 0.8738 1.4859 0.8403 0.156 Uiso 0.554(5) 1 calc PR A 1
H41B H 0.8843 1.3828 0.7601 0.156 Uiso 0.554(5) 1 calc PR A 1
H41C H 0.9317 1.3941 0.8603 0.156 Uiso 0.554(5) 1 calc PR A 1
C42 C 0.7512(11) 1.3782(14) 0.9365(11) 0.074(3) Uani 0.554(5) 1 d PU A 1
H42A H 0.7600 1.4576 0.9614 0.111 Uiso 0.554(5) 1 calc PR A 1
H42B H 0.8032 1.3529 0.9710 0.111 Uiso 0.554(5) 1 calc PR A 1
H42C H 0.6790 1.3428 0.9391 0.111 Uiso 0.554(5) 1 calc PR A 1
C43 C 0.6774(11) 1.3736(11) 0.7808(9) 0.083(4) Uani 0.554(5) 1 d PU A 1
H43A H 0.6851 1.4530 0.7966 0.124 Uiso 0.554(5) 1 calc PR A 1
H43B H 0.6104 1.3420 0.7962 0.124 Uiso 0.554(5) 1 calc PR A 1
H43C H 0.6767 1.3428 0.7166 0.124 Uiso 0.554(5) 1 calc PR A 1
C40' C 0.745(2) 1.338(3) 0.840(3) 0.053(3) Uani 0.446(5) 1 d PU A 2
C41' C 0.821(2) 1.400(2) 0.7878(18) 0.104(6) Uani 0.446(5) 1 d PU A 2
H41D H 0.8949 1.3930 0.8033 0.156 Uiso 0.446(5) 1 calc PR A 2
H41E H 0.8175 1.4773 0.8050 0.156 Uiso 0.446(5) 1 calc PR A 2
H41F H 0.7979 1.3667 0.7235 0.156 Uiso 0.446(5) 1 calc PR A 2
C42' C 0.8001(13) 1.3953(18) 0.9312(14) 0.074(3) Uani 0.446(5) 1 d PU A 2
H42D H 0.8709 1.3777 0.9383 0.111 Uiso 0.446(5) 1 calc PR A 2
H42E H 0.7586 1.3718 0.9731 0.111 Uiso 0.446(5) 1 calc PR A 2
H42F H 0.8076 1.4744 0.9434 0.111 Uiso 0.446(5) 1 calc PR A 2
C43' C 0.6361(14) 1.3549(14) 0.8177(12) 0.083(4) Uani 0.446(5) 1 d PU A 2
H43D H 0.6151 1.3310 0.7528 0.124 Uiso 0.446(5) 1 calc PR A 2
H43E H 0.6345 1.4325 0.8420 0.124 Uiso 0.446(5) 1 calc PR A 2
H43F H 0.5864 1.3120 0.8435 0.124 Uiso 0.446(5) 1 calc PR A 2
C44 C 0.3668(4) 1.0390(4) 0.6005(4) 0.0566(13) Uani 1 1 d . . .
H44A H 0.3624 1.0257 0.5362 0.085 Uiso 1 1 calc R A .
H44B H 0.3488 1.1098 0.6281 0.085 Uiso 1 1 calc R . .
H44C H 0.3166 0.9810 0.6116 0.085 Uiso 1 1 calc R . .
C45 C 0.4761(4) 0.6026(4) 0.4133(4) 0.0618(14) Uani 1 1 d . . .
H45A H 0.5445 0.6219 0.3942 0.093 Uiso 1 1 calc R A .
H45B H 0.4257 0.5504 0.3626 0.093 Uiso 1 1 calc R . .
H45C H 0.4866 0.5695 0.4608 0.093 Uiso 1 1 calc R . .
F1 F 0.9803(2) 0.6842(2) 0.95949(18) 0.0580(7) Uani 1 1 d . . .
F2 F 0.9498(2) 0.8356(2) 1.03846(16) 0.0544(7) Uani 1 1 d . . .
F3 F 0.8462(2) 0.6847(3) 1.02747(19) 0.0691(9) Uani 1 1 d . . .
F4 F 0.5437(2) 0.8142(2) 0.7711(2) 0.0586(7) Uani 1 1 d . . .
F5 F 0.5093(2) 0.6759(3) 0.8175(2) 0.0718(10) Uani 1 1 d . . .
F6 F 0.5519(2) 0.6562(2) 0.68788(18) 0.0564(7) Uani 1 1 d . . .
C46 C 0.5315(13) 0.5591(6) 0.0216(10) 0.249(5) Uiso 1 1 d D . .
H46A H 0.5818 0.5842 -0.0148 0.299 Uiso 1 1 calc R . .
H46B H 0.4865 0.6128 0.0424 0.299 Uiso 1 1 calc R . .
C47 C 0.5824(12) 0.5214(12) 0.0937(9) 0.223(7) Uiso 1 1 d D . .
H47A H 0.5285 0.4810 0.1188 0.267 Uiso 1 1 calc R . .
H47B H 0.6335 0.4750 0.0719 0.267 Uiso 1 1 calc R . .
C48 C 0.6382(13) 0.6287(12) 0.1602(10) 0.249(5) Uiso 1 1 d D . .
H48A H 0.5940 0.6831 0.1612 0.374 Uiso 1 1 calc R . .
H48B H 0.7069 0.6531 0.1435 0.374 Uiso 1 1 calc R . .
H48C H 0.6502 0.6199 0.2195 0.374 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_3
C22 Ir C37 81.82(14) .
C22 Ir N3 80.06(13) .
C37 Ir N3 93.84(13) .
C22 Ir N6 91.74(13) .
C37 Ir N6 79.80(13) .
N3 Ir N6 170.32(11) .
C22 Ir N1 98.01(12) .
C37 Ir N1 174.81(12) .
N3 Ir N1 91.23(11) .
N6 Ir N1 95.03(11) .
C22 Ir N2 172.16(12) .
C37 Ir N2 105.39(13) .
N3 Ir N2 96.18(11) .
N6 Ir N2 92.57(11) .
N1 Ir N2 75.10(11) .
C23 O1 C29 116.8(3) .
C24 O2 C30 116.7(3) .
C38 O3 C44 117.6(4) .
C39 O4 C45 116.3(3) .
C5 N1 C1 117.5(3) .
C5 N1 Ir 118.2(2) .
C1 N1 Ir 124.1(2) .
C6 N2 C9 106.1(3) .
C6 N2 Ir 116.0(2) .
C9 N2 Ir 137.9(2) .
C16 N3 C20 118.0(3) .
C16 N3 Ir 125.4(3) .
C20 N3 Ir 116.5(2) .
C23 N4 C24 114.7(3) .
C24 N5 C22 115.9(3) .
C31 N6 C35 117.9(3) .
C31 N6 Ir 125.0(2) .
C35 N6 Ir 116.1(2) .
C39 N7 C38 114.7(3) .
C39 N8 C37 115.2(3) .
N1 C1 C2 123.0(4) .
C1 C2 C3 120.7(4) .
C2 C3 C4 116.1(4) .
C2 C3 C10 124.0(17) .
C4 C3 C10 119.8(16) .
C2 C3 C10' 120(2) .
C4 C3 C10' 123(2) .
C10 C3 C10' 10(2) .
C3 C4 C5 121.4(4) .
N1 C5 C4 121.1(3) .
N1 C5 C6 113.6(3) .
C4 C5 C6 125.2(3) .
N2 C6 C7 109.8(3) .
N2 C6 C5 116.7(3) .
C7 C6 C5 133.5(3) .
C6 C7 C8 106.8(3) .
C6 C7 C14 130.0(4) .
C8 C7 C14 123.2(4) .
C9 C8 C7 106.2(3) .
C8 C9 N2 111.1(3) .
C8 C9 C15 125.8(3) .
N2 C9 C15 123.0(3) .
C11 C10 C3 119(3) .
C11 C10 C13 120(3) .
C3 C10 C13 111(3) .
C11 C10 C12 106(3) .
C3 C10 C12 100.5(19) .
C13 C10 C12 93.9(17) .
C13' C10' C12' 127(4) .
C13' C10' C3 115(4) .
C12' C10' C3 112(3) .
C13' C10' C11' 101(3) .
C12' C10' C11' 96(2) .
C3 C10' C11' 99(2) .
F3 C14 F1 105.6(4) .
F3 C14 F2 106.0(4) .
F1 C14 F2 105.2(4) .
F3 C14 C7 112.3(4) .
F1 C14 C7 114.0(4) .
F2 C14 C7 113.0(4) .
F5 C15 F6 106.6(4) .
F5 C15 F4 105.8(4) .
F6 C15 F4 105.4(3) .
F5 C15 C9 110.9(3) .
F6 C15 C9 113.9(4) .
F4 C15 C9 113.6(4) .
N3 C16 C17 122.4(4) .
C16 C17 C18 120.6(4) .
C19 C18 C17 115.9(4) .
C19 C18 C25 122.3(4) .
C17 C18 C25 121.8(4) .
C18 C19 C20 122.5(4) .
N3 C20 C19 120.6(3) .
N3 C20 C21 112.5(3) .
C19 C20 C21 126.9(3) .
C22 C21 C23 116.5(3) .
C22 C21 C20 115.3(3) .
C23 C21 C20 128.2(3) .
N5 C22 C21 120.7(3) .
N5 C22 Ir 123.6(3) .
C21 C22 Ir 115.6(3) .
N4 C23 O1 118.3(3) .
N4 C23 C21 123.3(3) .
O1 C23 C21 118.3(3) .
N5 C24 N4 128.8(3) .
N5 C24 O2 118.7(3) .
N4 C24 O2 112.5(3) .
C26' C25 C27 85.2(13) .
C26' C25 C28 116.2(16) .
C27 C25 C28 116.4(6) .
C26' C25 C18 110.8(19) .
C27 C25 C18 114.2(6) .
C28 C25 C18 111.6(4) .
C26' C25 C26 20.1(18) .
C27 C25 C26 104.7(11) .
C28 C25 C26 102.0(11) .
C18 C25 C26 106.2(13) .
C26' C25 C27' 114.6(14) .
C27 C25 C27' 29.9(7) .
C28 C25 C27' 96.4(7) .
C18 C25 C27' 106.1(6) .
C26 C25 C27' 133.2(12) .
N6 C31 C32 123.2(4) .
C31 C32 C33 120.2(4) .
C34 C33 C32 116.9(4) .
C34 C33 C40' 118.8(13) .
C32 C33 C40' 124.1(13) .
C34 C33 C40 126.1(10) .
C32 C33 C40 116.4(10) .
C40' C33 C40 14.0(16) .
C33 C34 C35 121.1(4) .
N6 C35 C34 120.6(4) .
N6 C35 C36 112.8(3) .
C34 C35 C36 126.5(3) .
C38 C36 C37 117.2(3) .
C38 C36 C35 127.3(3) .
C37 C36 C35 115.5(3) .
N8 C37 C36 120.9(3) .
N8 C37 Ir 123.8(3) .
C36 C37 Ir 115.2(3) .
N7 C38 O3 118.5(3) .
N7 C38 C36 122.6(4) .
O3 C38 C36 118.8(4) .
N7 C39 N8 129.2(4) .
N7 C39 O4 112.9(3) .
N8 C39 O4 117.9(4) .
C41 C40 C43 111(2) .
C41 C40 C33 114.2(19) .
C43 C40 C33 109.8(18) .
C41 C40 C42 112(2) .
C43 C40 C42 106.0(16) .
C33 C40 C42 102.9(17) .
C42' C40' C43' 117(3) .
C42' C40' C33 113(3) .
C43' C40' C33 116(2) .
C42' C40' C41' 99(2) .
C43' C40' C41' 108(2) .
C33 C40' C41' 102(2) .
C47 C46 C46 87.5(11) 2_665
C48 C47 C46 100.9(12) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir C22 1.972(3) .
Ir C37 1.989(4) .
Ir N3 2.037(3) .
Ir N6 2.044(3) .
Ir N1 2.151(3) .
Ir N2 2.155(3) .
O1 C23 1.352(4) .
O1 C29 1.454(5) .
O2 C24 1.351(4) .
O2 C30 1.427(5) .
O3 C38 1.337(5) .
O3 C44 1.444(5) .
O4 C39 1.351(5) .
O4 C45 1.434(6) .
N1 C5 1.352(4) .
N1 C1 1.354(5) .
N2 C6 1.364(4) .
N2 C9 1.372(4) .
N3 C16 1.360(5) .
N3 C20 1.362(4) .
N4 C23 1.321(5) .
N4 C24 1.335(5) .
N5 C24 1.320(5) .
N5 C22 1.359(4) .
N6 C31 1.352(5) .
N6 C35 1.361(4) .
N7 C39 1.328(5) .
N7 C38 1.329(5) .
N8 C39 1.332(5) .
N8 C37 1.353(5) .
C1 C2 1.367(5) .
C2 C3 1.386(6) .
C3 C4 1.390(6) .
C3 C10 1.53(4) .
C3 C10' 1.54(5) .
C4 C5 1.390(5) .
C5 C6 1.467(5) .
C6 C7 1.392(5) .
C7 C8 1.403(5) .
C7 C14 1.476(5) .
C8 C9 1.366(5) .
C9 C15 1.472(5) .
C10 C11 1.31(4) .
C10 C13 1.60(5) .
C10 C12 1.82(3) .
C10' C13' 1.25(5) .
C10' C12' 1.51(6) .
C10' C11' 1.86(4) .
C14 F3 1.333(5) .
C14 F1 1.345(5) .
C14 F2 1.346(5) .
C15 F5 1.336(5) .
C15 F6 1.336(5) .
C15 F4 1.344(5) .
C16 C17 1.375(5) .
C17 C18 1.400(6) .
C18 C19 1.381(5) .
C18 C25 1.520(6) .
C19 C20 1.383(5) .
C20 C21 1.460(5) .
C21 C22 1.398(5) .
C21 C23 1.404(5) .
C25 C26' 1.42(5) .
C25 C27 1.495(14) .
C25 C28 1.519(7) .
C25 C26 1.63(4) .
C25 C27' 1.630(18) .
C31 C32 1.362(6) .
C32 C33 1.394(6) .
C33 C34 1.383(6) .
C33 C40' 1.53(4) .
C33 C40 1.55(3) .
C34 C35 1.397(5) .
C35 C36 1.455(5) .
C36 C38 1.395(5) .
C36 C37 1.398(5) .
C40 C41 1.48(3) .
C40 C43 1.53(3) .
C40 C42 1.65(3) .
C40' C42' 1.47(4) .
C40' C43' 1.48(3) .
C40' C41' 1.61(4) .
C46 C47 1.504(9) .
C46 C46 1.539(10) 2_665
C47 C48 1.499(9) .
