#------------------------------------------------------------------------------
#$Date: 2019-11-23 13:59:45 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233536 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/89/4348997.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_4348997
loop_
_publ_author_name
'Rota Martir, Diego'
'Bansal, Ashu K.'
'Di Mascio, Vincent'
'Cordes, David B.'
'Henwood, Adam F.'
'Slawin, Alexandra M. Z.'
'Kamer, Paul C. J.'
'Martínez-Sarti, Laura'
'Pertegás, Antonio'
'Bolink, Henk J.'
'Samuel, Ifor D. W.'
'Zysman-Colman, Eli'
_publ_section_title
;
 Enhancing the photoluminescence quantum yields of blue-emitting cationic
 iridium(iii) complexes bearing bisphosphine ligands
;
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              218
_journal_paper_doi               10.1039/C5QI00177C
_journal_volume                  3
_journal_year                    2016
_chemical_formula_moiety         '3(C48 H38 Ir N2 P2), 3(F6 P), 2(C H2 Cl2)'
_chemical_formula_sum            'C146 H118 Cl4 F18 Ir3 N6 P9'
_chemical_formula_weight         3295.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-04-27
_audit_creation_method           'by CrystalStructure 4.1'
_audit_update_record
;
2015-09-09 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.377(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   26.593(3)
_cell_length_b                   9.8215(8)
_cell_length_c                   51.956(5)
_cell_measurement_reflns_used    18225
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      1.60
_cell_volume                     13145(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_collection
'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 11.628
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            77362
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.408
_diffrn_reflns_theta_min         1.581
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.310
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6528.00
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Dichloromethane/hexane'
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.23
_refine_diff_density_min         -1.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     871
_refine_ls_number_reflns         12067
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0407P)²+76.3298P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                10580
_reflns_number_total             12067
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c5qi00177c2.cif
_cod_data_source_block           1c
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               4348997
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.55561(2) 0.49227(2) 0.68745(2) 0.02448(6) Uani 1 1 d . . . . .
Ir51 Ir 0.2500 0.29966(3) 0.5000 0.03789(8) Uani 1 2 d S T P E .
Cl11 Cl 0.6053(2) 0.3004(4) 0.56677(8) 0.1926(18) Uani 1 1 d . . . . .
Cl12 Cl 0.58555(19) 0.0390(4) 0.58411(10) 0.1084(18) Uani 0.570(6) 1 d . . P A
1
Cl2A Cl 0.6728(4) 0.1833(11) 0.54436(16) 0.198(5) Uani 0.430(6) 1 d . . P A 2
P1 P 0.64006(4) 0.40845(11) 0.68962(2) 0.0296(2) Uani 1 1 d . . . . .
P2 P 0.53507(4) 0.39960(11) 0.64420(2) 0.0299(2) Uani 1 1 d . . . . .
P51 P 0.29765(6) 0.47817(13) 0.52500(3) 0.0447(3) Uani 1 1 d . . . . .
P81 P 0.75839(7) 0.04981(16) 0.64534(3) 0.0591(4) Uani 1 1 d . . . . .
P91 P 0.5000 0.0000 0.5000 0.434(11) Uani 1 2 d DS U P . .
F81 F 0.7616(3) -0.1040(4) 0.63854(10) 0.139(2) Uani 1 1 d . . . . .
F82 F 0.7126(4) 0.0755(6) 0.62194(16) 0.230(5) Uani 1 1 d . . . . .
F83 F 0.7220(2) 0.0136(5) 0.66365(14) 0.123(2) Uani 1 1 d . . . . .
F84 F 0.75654(14) 0.2055(4) 0.65293(9) 0.0812(12) Uani 1 1 d . . . . .
F85 F 0.80661(19) 0.0255(5) 0.66958(13) 0.1167(19) Uani 1 1 d . . . . .
F86 F 0.7972(3) 0.0902(6) 0.62860(15) 0.177(4) Uani 1 1 d . . . . .
F91 F 0.5331(9) -0.1241(17) 0.5171(5) 0.565(14) Uani 1 1 d D U . B -1
F92 F 0.4917(10) 0.030(3) 0.5305(4) 0.541(14) Uani 1 1 d D U . C -1
F93 F 0.5483(8) 0.0915(17) 0.5107(4) 0.488(12) Uani 1 1 d D U . D -1
N1 N 0.55817(14) 0.6830(3) 0.67059(7) 0.0293(8) Uani 1 1 d . . . . .
N13 N 0.54720(13) 0.3209(3) 0.70924(7) 0.0261(7) Uani 1 1 d . . . . .
N51 N 0.2149(3) 0.2804(6) 0.53125(14) 0.052(2) Uani 0.671(7) 1 d . . P E 1
N51A N 0.1845(5) 0.2766(11) 0.5147(2) 0.030(3) Uiso 0.329(7) 1 d . . P E 2
C2 C 0.51297(17) 0.7553(4) 0.66508(8) 0.0315(10) Uani 1 1 d . . . . .
C3 C 0.5109(2) 0.8833(5) 0.65319(10) 0.0432(12) Uani 1 1 d . . . . .
H3 H 0.4793 0.9330 0.6491 0.052 Uiso 1 1 calc R U . . .
C4 C 0.5542(2) 0.9380(5) 0.64733(10) 0.0451(12) Uani 1 1 d . . . . .
H4 H 0.5526 1.0251 0.6392 0.054 Uiso 1 1 calc R U . . .
C5 C 0.5998(2) 0.8658(5) 0.65328(10) 0.0434(12) Uani 1 1 d . . . . .
H5 H 0.6304 0.9024 0.6497 0.052 Uiso 1 1 calc R U . . .
C6 C 0.60006(18) 0.7387(5) 0.66462(9) 0.0357(10) Uani 1 1 d . . . . .
H6 H 0.6315 0.6880 0.6684 0.043 Uiso 1 1 calc R U . . .
C7 C 0.47002(17) 0.6881(5) 0.67269(9) 0.0324(10) Uani 1 1 d . . . . .
C8 C 0.48110(16) 0.5592(4) 0.68465(8) 0.0285(9) Uani 1 1 d . . . . .
C9 C 0.44120(18) 0.4933(5) 0.69321(9) 0.0340(10) Uani 1 1 d . . . . .
H9 H 0.4477 0.4076 0.7019 0.041 Uiso 1 1 calc R U . . .
C10 C 0.39250(18) 0.5520(6) 0.68912(10) 0.0412(11) Uani 1 1 d . . . . .
H10 H 0.3660 0.5050 0.6948 0.049 Uiso 1 1 calc R U . . .
C11 C 0.38168(19) 0.6770(6) 0.67697(10) 0.0445(12) Uani 1 1 d . . . . .
H11 H 0.3480 0.7154 0.6743 0.053 Uiso 1 1 calc R U . . .
C12 C 0.42008(19) 0.7462(5) 0.66872(10) 0.0410(11) Uani 1 1 d . . . . .
H12 H 0.4129 0.8326 0.6604 0.049 Uiso 1 1 calc R U . . .
C14 C 0.55538(15) 0.3401(4) 0.73605(8) 0.0284(9) Uani 1 1 d . . . . .
C15 C 0.54997(17) 0.2304(5) 0.75225(9) 0.0355(10) Uani 1 1 d . . . . .
H15 H 0.5539 0.2443 0.7707 0.043 Uiso 1 1 calc R U . . .
C16 C 0.53905(17) 0.1024(5) 0.74167(9) 0.0361(10) Uani 1 1 d . . . . .
H16 H 0.5356 0.0278 0.7527 0.043 Uiso 1 1 calc R U . . .
C17 C 0.53314(17) 0.0837(5) 0.71467(10) 0.0367(11) Uani 1 1 d . . . . .
H17 H 0.5260 -0.0042 0.7070 0.044 Uiso 1 1 calc R U . . .
C18 C 0.53773(16) 0.1939(4) 0.69919(9) 0.0307(9) Uani 1 1 d . . . . .
H18 H 0.5341 0.1804 0.6807 0.037 Uiso 1 1 calc R U . . .
C19 C 0.57086(16) 0.4770(4) 0.74514(9) 0.0292(9) Uani 1 1 d . . . . .
C20 C 0.57415(15) 0.5716(4) 0.72531(8) 0.0275(9) Uani 1 1 d . . . . .
C21 C 0.58858(17) 0.7052(5) 0.73330(10) 0.0357(10) Uani 1 1 d . . . . .
H21 H 0.5899 0.7722 0.7203 0.043 Uiso 1 1 calc R U . . .
C22 C 0.60105(18) 0.7413(5) 0.76006(10) 0.0408(11) Uani 1 1 d . . . . .
H22 H 0.6107 0.8325 0.7651 0.049 Uiso 1 1 calc R U . . .
C23 C 0.59944(19) 0.6452(5) 0.77937(10) 0.0414(12) Uani 1 1 d . . . . .
H23 H 0.6089 0.6703 0.7976 0.050 Uiso 1 1 calc R U . . .
C24 C 0.58420(18) 0.5137(5) 0.77231(9) 0.0366(11) Uani 1 1 d . . . . .
H24 H 0.5826 0.4482 0.7856 0.044 Uiso 1 1 calc R U . . .
C25 C 0.63670(19) 0.3145(5) 0.65912(10) 0.0386(11) Uani 1 1 d . . . . .
H25 H 0.6662 0.2658 0.6569 0.046 Uiso 1 1 calc R U . . .
C26 C 0.59300(19) 0.3136(5) 0.63980(10) 0.0374(11) Uani 1 1 d . . . . .
H26 H 0.5921 0.2676 0.6236 0.045 Uiso 1 1 calc R U . . .
C27 C 0.69420(17) 0.5255(4) 0.69171(9) 0.0320(10) Uani 1 1 d . . . . .
C28 C 0.70346(18) 0.6247(5) 0.71157(10) 0.0397(11) Uani 1 1 d . . . . .
H28 H 0.6838 0.6250 0.7245 0.048 Uiso 1 1 calc R U . . .
C29 C 0.7413(2) 0.7228(6) 0.71245(12) 0.0494(13) Uani 1 1 d . . . . .
H29 H 0.7480 0.7889 0.7262 0.059 Uiso 1 1 calc R U . . .
C30 C 0.7692(2) 0.7247(6) 0.69337(12) 0.0513(14) Uani 1 1 d . . . . .
H30 H 0.7946 0.7933 0.6938 0.062 Uiso 1 1 calc R U . . .
C31 C 0.7603(2) 0.6278(6) 0.67382(12) 0.0533(14) Uani 1 1 d . . . . .
H31 H 0.7796 0.6295 0.6607 0.064 Uiso 1 1 calc R U . . .
C32 C 0.72340(19) 0.5269(5) 0.67309(11) 0.0426(12) Uani 1 1 d . . . . .
H32 H 0.7182 0.4586 0.6597 0.051 Uiso 1 1 calc R U . . .
C33 C 0.66439(17) 0.2855(5) 0.71630(10) 0.0388(11) Uani 1 1 d . . . . .
C34 C 0.67978(17) 0.3308(6) 0.74255(10) 0.0455(13) Uani 1 1 d . . . . .
H34 H 0.6810 0.4257 0.7462 0.055 Uiso 1 1 calc R U . . .
C35 C 0.6934(2) 0.2388(7) 0.76345(13) 0.0608(17) Uani 1 1 d . . . . .
H35 H 0.7037 0.2710 0.7812 0.073 Uiso 1 1 calc R U . . .
C36 C 0.6919(2) 0.1027(8) 0.75846(16) 0.070(2) Uani 1 1 d . . . . .
H36 H 0.7010 0.0399 0.7728 0.085 Uiso 1 1 calc R U . . .
C37 C 0.6774(2) 0.0560(7) 0.73288(18) 0.072(2) Uani 1 1 d . . . . .
H37 H 0.6767 -0.0393 0.7296 0.086 Uiso 1 1 calc R U . . .
C38 C 0.6636(2) 0.1473(5) 0.71120(14) 0.0548(15) Uani 1 1 d . . . . .
H38 H 0.6538 0.1142 0.6935 0.066 Uiso 1 1 calc R U . . .
C39 C 0.5183(2) 0.5251(5) 0.61774(9) 0.0401(12) Uani 1 1 d . . . . .
C40 C 0.5552(3) 0.5878(6) 0.60723(11) 0.0582(15) Uani 1 1 d . . . . .
H40 H 0.5904 0.5593 0.6124 0.070 Uiso 1 1 calc R U . . .
C41 C 0.5403(4) 0.6938(7) 0.58880(13) 0.079(2) Uani 1 1 d . . . . .
H41 H 0.5655 0.7370 0.5814 0.095 Uiso 1 1 calc R U . . .
C42 C 0.4894(4) 0.7354(7) 0.58136(13) 0.084(3) Uani 1 1 d . . . . .
H42 H 0.4797 0.8079 0.5690 0.101 Uiso 1 1 calc R U . . .
C43 C 0.4529(3) 0.6729(7) 0.59163(13) 0.075(2) Uani 1 1 d . . . . .
H43 H 0.4177 0.7021 0.5864 0.090 Uiso 1 1 calc R U . . .
C44 C 0.4668(2) 0.5672(6) 0.60962(11) 0.0551(15) Uani 1 1 d . . . . .
H44 H 0.4411 0.5231 0.6165 0.066 Uiso 1 1 calc R U . . .
C45 C 0.48336(18) 0.2742(5) 0.63214(9) 0.0354(10) Uani 1 1 d . . . . .
C46 C 0.44654(18) 0.2473(5) 0.64635(10) 0.0406(11) Uani 1 1 d . . . . .
H46 H 0.4492 0.2905 0.6630 0.049 Uiso 1 1 calc R U . . .
C47 C 0.4057(2) 0.1575(6) 0.63635(12) 0.0512(14) Uani 1 1 d . . . . .
H47 H 0.3806 0.1399 0.6461 0.061 Uiso 1 1 calc R U . . .
C48 C 0.4018(2) 0.0946(6) 0.61228(12) 0.0551(15) Uani 1 1 d . . . . .
H48 H 0.3742 0.0329 0.6055 0.066 Uiso 1 1 calc R U . . .
C49 C 0.4379(2) 0.1208(6) 0.59797(11) 0.0548(15) Uani 1 1 d . . . . .
H49 H 0.4349 0.0771 0.5813 0.066 Uiso 1 1 calc R U . . .
C50 C 0.4788(2) 0.2103(5) 0.60755(10) 0.0469(13) Uani 1 1 d . . . . .
H50 H 0.5035 0.2280 0.5975 0.056 Uiso 1 1 calc R U . . .
C52 C 0.2354(4) 0.1807(9) 0.54923(18) 0.065(3) Uani 0.671(7) 1 d . . P E 1
C53 C 0.2157(5) 0.1640(12) 0.5718(2) 0.084(4) Uani 0.671(7) 1 d . . P E 1
H53 H 0.2298 0.0952 0.5844 0.101 Uiso 0.671(7) 1 calc R U P E 1
C54 C 0.1762(5) 0.2454(14) 0.5761(2) 0.092(4) Uani 0.671(7) 1 d . . P E 1
H54 H 0.1635 0.2350 0.5915 0.110 Uiso 0.671(7) 1 calc R U P E 1
C55 C 0.1556(5) 0.3439(12) 0.5569(2) 0.082(3) Uani 0.671(7) 1 d . . P E 1
H55 H 0.1280 0.4006 0.5591 0.098 Uiso 0.671(7) 1 calc R U P E 1
C52A C 0.1508(5) 0.1763(14) 0.5039(3) 0.035(3) Uiso 0.329(7) 1 d . . P E 2
C53A C 0.1063(7) 0.1551(19) 0.5115(3) 0.055(5) Uiso 0.329(7) 1 d . . P E 2
H53A H 0.0839 0.0817 0.5044 0.066 Uiso 0.329(7) 1 calc R U P E 2
C54A C 0.0938(8) 0.247(2) 0.5309(4) 0.059(5) Uiso 0.329(7) 1 d . . P E 2
H54A H 0.0623 0.2364 0.5362 0.071 Uiso 0.329(7) 1 calc R U P E 2
C55A C 0.1261(8) 0.345(2) 0.5409(4) 0.055(5) Uiso 0.329(7) 1 d . . P E 2
H55A H 0.1165 0.4090 0.5527 0.066 Uiso 0.329(7) 1 calc R U P E 2
C56 C 0.1750(3) 0.3592(6) 0.53485(12) 0.0591(15) Uani 1 1 d . . . . .
H56 H 0.1604 0.4259 0.5219 0.071 Uiso 0.671(7) 1 calc R U P E 1
H56A H 0.2003 0.4220 0.5441 0.071 Uiso 0.329(7) 1 calc R U P E 2
C57 C 0.2752(3) 0.0893(7) 0.54321(12) 0.0626(16) Uani 0.671(7) 1 d . . P E 1
C57A C 0.2752(3) 0.0893(7) 0.54321(12) 0.0626(16) Uani 0.329(7) 1 d . . P E 2
H57A H 0.2469 0.1297 0.5485 0.075 Uiso 0.329(7) 1 calc R U P E 2
C58 C 0.2910(2) 0.1428(5) 0.52193(11) 0.0490(14) Uani 1 1 d . . . . .
C59 C 0.3336(2) 0.0840(6) 0.51546(13) 0.0608(16) Uani 0.671(7) 1 d . . P E 1
H59 H 0.3458 0.1204 0.5011 0.073 Uiso 0.671(7) 1 calc R U P E 1
C59A C 0.3336(2) 0.0840(6) 0.51546(13) 0.0608(16) Uani 0.329(7) 1 d . . P E 2
C60 C 0.3591(3) -0.0273(6) 0.52953(15) 0.0668(19) Uani 1 1 d . . . . .
H60 H 0.3882 -0.0664 0.5248 0.080 Uiso 1 1 calc R U . E 1
C61 C 0.3424(3) -0.0792(6) 0.54984(15) 0.075(2) Uani 1 1 d . . . . .
H61 H 0.3598 -0.1551 0.5594 0.090 Uiso 1 1 calc R U . . .
C62 C 0.3003(3) -0.0232(7) 0.55692(14) 0.074(2) Uani 1 1 d . . . . .
H62 H 0.2883 -0.0613 0.5711 0.089 Uiso 1 1 calc R U . E 1
C63 C 0.2700(2) 0.6372(5) 0.51033(10) 0.0514(14) Uani 1 1 d . . . . .
H63 H 0.2845 0.7211 0.5177 0.062 Uiso 1 1 calc R U . . .
C64 C 0.2962(2) 0.4997(5) 0.55980(11) 0.0464(13) Uani 1 1 d . . . . .
C65 C 0.3204(5) 0.4144(11) 0.57863(14) 0.147(5) Uani 1 1 d . . . . .
H65 H 0.3379 0.3375 0.5739 0.176 Uiso 1 1 calc R U . . .
C66 C 0.3208(5) 0.4350(12) 0.60513(15) 0.140(5) Uani 1 1 d . . . . .
H66 H 0.3384 0.3720 0.6182 0.168 Uiso 1 1 calc R U . . .
C67 C 0.2972(3) 0.5402(9) 0.61245(15) 0.089(2) Uani 1 1 d . . . . .
H67 H 0.2995 0.5579 0.6307 0.106 Uiso 1 1 calc R U . . .
C68 C 0.2691(5) 0.6241(9) 0.59287(19) 0.133(4) Uani 1 1 d . . . . .
H68 H 0.2482 0.6947 0.5972 0.160 Uiso 1 1 calc R U . . .
C69 C 0.2715(5) 0.6046(9) 0.56709(17) 0.129(4) Uani 1 1 d . . . . .
H69 H 0.2549 0.6684 0.5540 0.154 Uiso 1 1 calc R U . . .
C70 C 0.3668(2) 0.4914(6) 0.52653(11) 0.0512(14) Uani 1 1 d . . . . .
C71 C 0.3997(2) 0.3864(7) 0.53725(16) 0.077(2) Uani 1 1 d . . . . .
H71 H 0.3859 0.3092 0.5441 0.092 Uiso 1 1 calc R U . . .
C72 C 0.4523(3) 0.3895(9) 0.53834(17) 0.089(2) Uani 1 1 d . . . . .
H72 H 0.4743 0.3162 0.5460 0.107 Uiso 1 1 calc R U . . .
C73 C 0.4720(3) 0.5007(9) 0.52817(15) 0.082(2) Uani 1 1 d . . . . .
H73 H 0.5081 0.5061 0.5292 0.098 Uiso 1 1 calc R U . . .
C74 C 0.4398(3) 0.6034(9) 0.51662(15) 0.084(2) Uani 1 1 d . . . . .
H74 H 0.4536 0.6779 0.5090 0.101 Uiso 1 1 calc R U . . .
C75 C 0.3872(3) 0.6014(7) 0.51582(13) 0.0700(18) Uani 1 1 d . . . . .
H75 H 0.3654 0.6748 0.5080 0.084 Uiso 1 1 calc R U . . .
C101 C 0.6215(6) 0.1267(13) 0.5647(3) 0.175(6) Uani 1 1 d . . . . .
H10A H 0.6593 0.1123 0.5718 0.210 Uiso 0.570(6) 1 calc R U P A 1
H10B H 0.6116 0.0949 0.5460 0.210 Uiso 0.570(6) 1 calc R U P A 1
H10C H 0.5927 0.0703 0.5543 0.210 Uiso 0.430(6) 1 calc R U P A 2
H10D H 0.6375 0.0842 0.5820 0.210 Uiso 0.430(6) 1 calc R U P A 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(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
C8 Ir1 C20 86.82(16) . .
C8 Ir1 N13 93.76(16) . .
C20 Ir1 N13 79.51(15) . .
C8 Ir1 N1 79.27(16) . .
C20 Ir1 N1 92.10(16) . .
N13 Ir1 N1 169.44(14) . .
C8 Ir1 P2 93.72(12) . .
C20 Ir1 P2 179.38(12) . .
N13 Ir1 P2 100.15(10) . .
N1 Ir1 P2 88.30(10) . .
C8 Ir1 P1 177.89(12) . .
C20 Ir1 P1 94.97(11) . .
N13 Ir1 P1 85.48(9) . .
N1 Ir1 P1 101.76(10) . .
P2 Ir1 P1 84.49(4) . .
C58 Ir51 C58 83.2(3) 2_556 .
C58 Ir51 N51 77.2(3) 2_556 2_556
C58 Ir51 N51 94.9(3) . 2_556
C58 Ir51 N51 94.9(3) 2_556 .
C58 Ir51 N51 77.2(3) . .
N51 Ir51 N51 169.5(4) 2_556 .
C58 Ir51 N51A 95.3(4) 2_556 2_556
C58 Ir51 N51A 75.2(4) . 2_556
C58 Ir51 N51A 75.2(4) 2_556 .
C58 Ir51 N51A 95.3(4) . .
N51A Ir51 N51A 167.5(6) 2_556 .
C58 Ir51 P51 179.43(18) 2_556 .
C58 Ir51 P51 96.51(14) . .
N51 Ir51 P51 102.4(2) 2_556 .
N51 Ir51 P51 85.48(19) . .
N51A Ir51 P51 84.1(3) 2_556 .
N51A Ir51 P51 105.3(3) . .
C58 Ir51 P51 96.51(14) 2_556 2_556
C58 Ir51 P51 179.43(18) . 2_556
N51 Ir51 P51 85.48(19) 2_556 2_556
N51 Ir51 P51 102.4(2) . 2_556
N51A Ir51 P51 105.3(3) 2_556 2_556
N51A Ir51 P51 84.1(3) . 2_556
P51 Ir51 P51 83.81(7) . 2_556
C25 P1 C27 103.8(2) . .
C25 P1 C33 104.9(2) . .
C27 P1 C33 104.2(2) . .
C25 P1 Ir1 107.11(16) . .
C27 P1 Ir1 120.59(15) . .
C33 P1 Ir1 114.72(15) . .
C39 P2 C26 106.0(2) . .
C39 P2 C45 100.1(2) . .
C26 P2 C45 103.4(2) . .
C39 P2 Ir1 114.45(16) . .
C26 P2 Ir1 107.19(16) . .
C45 P2 Ir1 124.08(16) . .
C63 P51 C70 104.9(3) . .
C63 P51 C64 102.1(2) . .
C70 P51 C64 102.5(3) . .
C63 P51 Ir51 107.62(17) . .
C70 P51 Ir51 118.38(18) . .
C64 P51 Ir51 119.38(19) . .
F82 P81 F83 91.8(5) . .
F82 P81 F86 91.2(5) . .
F83 P81 F86 176.3(5) . .
F82 P81 F81 93.3(4) . .
F83 P81 F81 89.7(3) . .
F86 P81 F81 92.2(3) . .
F82 P81 F85 178.9(4) . .
F83 P81 F85 89.0(4) . .
F86 P81 F85 87.9(4) . .
F81 P81 F85 87.4(3) . .
F82 P81 F84 88.3(3) . .
F83 P81 F84 90.3(3) . .
F86 P81 F84 87.7(3) . .
F81 P81 F84 178.4(3) . .
F85 P81 F84 91.0(3) . .
F93 P91 F91 87.2(8) . .
F93 P91 F92 81.4(8) . .
F91 P91 F92 78.3(8) . .
C6 N1 C2 118.5(4) . .
C6 N1 Ir1 125.5(3) . .
C2 N1 Ir1 116.0(3) . .
C18 N13 C14 119.2(4) . .
C18 N13 Ir1 125.0(3) . .
C14 N13 Ir1 115.6(3) . .
C56 N51 C52 120.2(8) . .
C56 N51 Ir51 125.0(5) . .
C52 N51 Ir51 114.8(7) . .
C52A N51A C56 120.4(10) . .
C52A N51A Ir51 117.2(9) . .
C56 N51A Ir51 122.4(8) . .
N1 C2 C3 119.8(4) . .
N1 C2 C7 114.7(4) . .
C3 C2 C7 125.5(4) . .
C4 C3 C2 120.6(5) . .
C3 C4 C5 119.4(4) . .
C4 C5 C6 118.4(5) . .
N1 C6 C5 123.3(5) . .
C8 C7 C12 120.9(4) . .
C8 C7 C2 115.8(4) . .
C12 C7 C2 123.3(4) . .
C9 C8 C7 117.5(4) . .
C9 C8 Ir1 128.3(3) . .
C7 C8 Ir1 114.2(3) . .
C10 C9 C8 120.7(4) . .
C11 C10 C9 121.5(5) . .
C10 C11 C12 119.6(4) . .
C11 C12 C7 119.8(5) . .
N13 C14 C15 119.5(4) . .
N13 C14 C19 114.8(4) . .
C15 C14 C19 125.6(4) . .
C16 C15 C14 120.5(4) . .
C15 C16 C17 119.1(4) . .
C18 C17 C16 119.0(4) . .
N13 C18 C17 122.5(4) . .
C20 C19 C24 121.1(4) . .
C20 C19 C14 116.0(4) . .
C24 C19 C14 122.8(4) . .
C21 C20 C19 117.7(4) . .
C21 C20 Ir1 128.4(3) . .
C19 C20 Ir1 114.0(3) . .
C22 C21 C20 120.9(5) . .
C23 C22 C21 120.5(5) . .
C24 C23 C22 120.4(4) . .
C23 C24 C19 119.3(5) . .
C26 C25 P1 120.3(4) . .
C25 C26 P2 120.6(4) . .
C32 C27 C28 118.9(4) . .
C32 C27 P1 122.5(4) . .
C28 C27 P1 118.4(4) . .
C29 C28 C27 120.2(5) . .
C30 C29 C28 120.1(5) . .
C31 C30 C29 120.0(5) . .
C30 C31 C32 120.4(5) . .
C27 C32 C31 120.3(5) . .
C38 C33 C34 119.2(5) . .
C38 C33 P1 121.1(4) . .
C34 C33 P1 119.4(4) . .
C35 C34 C33 120.8(6) . .
C36 C35 C34 120.0(7) . .
C35 C36 C37 120.2(6) . .
C36 C37 C38 121.0(6) . .
C33 C38 C37 118.8(6) . .
C40 C39 C44 119.4(5) . .
C40 C39 P2 122.4(4) . .
C44 C39 P2 118.0(4) . .
C39 C40 C41 119.5(7) . .
C42 C41 C40 120.3(7) . .
C43 C42 C41 120.2(6) . .
C42 C43 C44 120.2(7) . .
C43 C44 C39 120.4(7) . .
C46 C45 C50 119.1(5) . .
C46 C45 P2 120.8(4) . .
C50 C45 P2 120.0(4) . .
C45 C46 C47 120.5(5) . .
C48 C47 C46 119.8(6) . .
C47 C48 C49 120.2(5) . .
C48 C49 C50 120.9(5) . .
C49 C50 C45 119.5(5) . .
N51 C52 C53 119.0(11) . .
N51 C52 C57 118.3(8) . .
C53 C52 C57 122.6(9) . .
C54 C53 C52 121.5(10) . .
C53 C54 C55 117.6(11) . .
C56 C55 C54 120.5(11) . .
C53A C52A N51A 122.0(14) . .
C53A C52A C59A 120.9(13) . 2_556
N51A C52A C59A 117.0(11) . 2_556
C52A C53A C54A 118.3(17) . .
C55A C54A C53A 119.6(18) . .
C54A C55A C56 121.9(17) . .
N51 C56 C55 121.2(8) . .
N51A C56 C55A 117.2(11) . .
C58 C57 C62 120.6(7) . .
C58 C57 C52 108.4(6) . .
C62 C57 C52 130.6(7) . .
C58 C57A C62 120.6(7) . .
C57A C58 C59A 117.8(5) . .
C57 C58 C59 117.8(5) . .
C57A C58 Ir51 120.2(4) . .
C57 C58 Ir51 120.2(4) . .
C59A C58 Ir51 122.0(5) . .
C59 C58 Ir51 122.0(5) . .
C58 C59 C60 121.3(7) . .
C58 C59A C60 121.3(7) . .
C58 C59A C52A 107.0(7) . 2_556
C60 C59A C52A 130.7(8) . 2_556
C61 C60 C59 119.8(7) . .
C61 C60 C59A 119.8(7) . .
C60 C61 C62 120.5(6) . .
C61 C62 C57 119.9(7) . .
C61 C62 C57A 119.9(7) . .
C63 C63 P51 120.48(17) 2_556 .
C69 C64 C65 117.6(7) . .
C69 C64 P51 120.3(5) . .
C65 C64 P51 122.0(5) . .
C64 C65 C66 121.5(8) . .
C67 C66 C65 121.0(8) . .
C66 C67 C68 117.9(7) . .
C69 C68 C67 119.3(9) . .
C64 C69 C68 122.3(8) . .
C71 C70 C75 118.2(6) . .
C71 C70 P51 119.8(5) . .
C75 C70 P51 121.9(5) . .
C70 C71 C72 122.3(7) . .
C73 C72 C71 118.6(8) . .
C74 C73 C72 120.2(7) . .
C73 C74 C75 121.3(7) . .
C70 C75 C74 119.4(7) . .
Cl11 C101 Cl12 104.9(7) . .
Cl11 C101 Cl2A 88.5(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C8 2.058(4) .
Ir1 C20 2.059(4) .
Ir1 N13 2.072(3) .
Ir1 N1 2.076(3) .
Ir1 P2 2.3593(11) .
Ir1 P1 2.3680(11) .
Ir51 C58 2.060(5) 2_556
Ir51 C58 2.060(5) .
Ir51 N51 2.072(7) 2_556
Ir51 N51 2.072(7) .
Ir51 N51A 2.079(11) 2_556
Ir51 N51A 2.080(11) .
Ir51 P51 2.3558(13) .
Ir51 P51 2.3558(13) 2_556
Cl11 C101 1.771(12) .
Cl12 C101 1.777(15) .
Cl2A C101 1.998(17) .
P1 C25 1.817(5) .
P1 C27 1.825(5) .
P1 C33 1.831(5) .
P2 C39 1.818(5) .
P2 C26 1.820(5) .
P2 C45 1.837(5) .
P51 C63 1.812(5) .
P51 C70 1.824(7) .
P51 C64 1.830(6) .
P81 F82 1.513(6) .
P81 F83 1.556(5) .
P81 F86 1.558(6) .
P81 F81 1.559(4) .
P81 F85 1.577(5) .
P81 F84 1.583(4) .
P91 F93 1.554(12) .
P91 F91 1.631(16) .
P91 F92 1.681(14) .
N1 C6 1.345(6) .
N1 C2 1.364(5) .
N13 C18 1.352(5) .
N13 C14 1.369(5) .
N51 C56 1.362(9) .
N51 C52 1.370(11) .
N51A C52A 1.356(18) .
N51A C56 1.397(13) .
C2 C3 1.396(6) .
C2 C7 1.456(7) .
C3 C4 1.371(8) .
C4 C5 1.372(7) .
C5 C6 1.379(6) .
C7 C8 1.409(6) .
C7 C12 1.412(6) .
C8 C9 1.406(6) .
C9 C10 1.385(7) .
C10 C11 1.378(8) .
C11 C12 1.381(7) .
C14 C15 1.397(6) .
C14 C19 1.450(6) .
C15 C16 1.374(7) .
C16 C17 1.384(7) .
C17 C18 1.372(6) .
C19 C20 1.406(6) .
C19 C24 1.414(7) .
C20 C21 1.401(6) .
C21 C22 1.392(7) .
C22 C23 1.386(7) .
C23 C24 1.376(7) .
C25 C26 1.334(7) .
C27 C32 1.383(7) .
C27 C28 1.396(7) .
C28 C29 1.386(7) .
C29 C30 1.377(8) .
C30 C31 1.369(8) .
C31 C32 1.388(7) .
C33 C38 1.382(8) .
C33 C34 1.397(8) .
C34 C35 1.390(7) .
C35 C36 1.361(10) .
C36 C37 1.368(11) .
C37 C38 1.415(9) .
C39 C40 1.381(8) .
C39 C44 1.391(8) .
C40 C41 1.404(9) .
C41 C42 1.374(11) .
C42 C43 1.366(11) .
C43 C44 1.385(8) .
C45 C46 1.390(7) .
C45 C50 1.401(7) .
C46 C47 1.396(7) .
C47 C48 1.376(8) .
C48 C49 1.377(9) .
C49 C50 1.390(8) .
C52 C53 1.408(15) .
C52 C57 1.479(13) .
C53 C54 1.380(18) .
C54 C55 1.401(16) .
C55 C56 1.376(12) .
C52A C53A 1.35(2) .
C52A C59A 1.488(15) 2_556
C53A C54A 1.45(3) .
C54A C55A 1.31(3) .
C55A C56 1.42(2) .
C57 C58 1.381(9) .
C57 C62 1.392(9) .
C57A C58 1.381(9) .
C57A C62 1.392(9) .
C58 C59A 1.386(9) .
C58 C59 1.386(9) .
C59 C60 1.394(8) .
C59A C60 1.394(8) .
C59A C52A 1.488(15) 2_556
C60 C61 1.343(11) .
C61 C62 1.379(11) .
C63 C63 1.309(10) 2_556
C64 C69 1.327(10) .
C64 C65 1.327(9) .
C65 C66 1.389(11) .
C66 C67 1.313(11) .
C67 C68 1.377(12) .
C68 C69 1.370(11) .
C70 C71 1.378(9) .
C70 C75 1.386(9) .
C71 C72 1.387(10) .
C72 C73 1.372(11) .
C73 C74 1.361(11) .
C74 C75 1.390(10) .
