#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:10:57 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179716 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/18/7001848.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_7001848
loop_
_publ_author_name
'Hung, Jui-Yi'
'Chi, Yun'
'Pai, I-Hsuan'
'Yu, Ya-Chien'
'Lee, Gene-Hsiang'
'Chou, Pi-Tai'
'Wong, Ken-Tsung'
'Chen, Chung-Chia'
'Wu, Chung-Chih'
_publ_section_title
;
 Blue-emitting Ir(iii) phosphors with ancillary 4,6-difluorobenzyl
 diphenylphosphine based cyclometalate
;
_journal_issue                   33
_journal_name_full               'Dalton Transactions'
_journal_page_first              6472
_journal_page_last               6475
_journal_paper_doi               10.1039/b912691k
_journal_year                    2009
_chemical_formula_moiety         'C41 H26 F6 Ir N2 P'
_chemical_formula_sum            'C42 H28 Cl2 F6 Ir N2 P'
_chemical_formula_weight         968.73
_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                80.580(1)
_cell_angle_beta                 80.553(1)
_cell_angle_gamma                80.913(1)
_cell_formula_units_Z            2
_cell_length_a                   9.7300(5)
_cell_length_b                   10.1357(5)
_cell_length_c                   18.3439(9)
_cell_measurement_reflns_used    6782
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.56
_cell_measurement_theta_min      2.14
_cell_volume                     1744.44(15)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22713
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    4.095
_exptl_absorpt_correction_T_max  0.7625
_exptl_absorpt_correction_T_min  0.2912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.663
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0293
_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)+(0.0228P)²+1.8487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                7431
_reflns_number_total             7985
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912691k.txt
_cod_data_source_block           complex3
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001848
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 0.715272(13) 0.918535(13) 0.729959(7) 0.01440(5) Uani 1 1 d . . .
P1 P 0.63228(9) 0.76451(9) 0.82217(5) 0.01571(18) Uani 1 1 d . . .
N1 N 0.7983(3) 1.0482(3) 0.63790(16) 0.0179(6) Uani 1 1 d . . .
N2 N 0.5176(3) 1.0445(3) 0.73947(16) 0.0176(6) Uani 1 1 d . . .
C1 C 0.9145(4) 0.8266(4) 0.7145(2) 0.0177(7) Uani 1 1 d . . .
C2 C 0.9766(4) 0.7047(4) 0.7510(2) 0.0204(8) Uani 1 1 d . . .
H2 H 0.9210 0.6527 0.7890 0.024 Uiso 1 1 calc R . .
C3 C 1.1167(4) 0.6594(4) 0.7325(2) 0.0256(9) Uani 1 1 d . . .
C4 C 1.2065(4) 0.7263(4) 0.6783(2) 0.0262(9) Uani 1 1 d . . .
H4 H 1.3029 0.6922 0.6664 0.031 Uiso 1 1 calc R . .
C5 C 1.1463(4) 0.8464(4) 0.6424(2) 0.0243(8) Uani 1 1 d . . .
C6 C 1.0054(4) 0.8987(4) 0.6573(2) 0.0199(8) Uani 1 1 d . . .
C7 C 0.9397(4) 1.0219(4) 0.6165(2) 0.0198(7) Uani 1 1 d . . .
C8 C 1.0051(4) 1.1095(4) 0.5585(2) 0.0279(9) Uani 1 1 d . . .
H8 H 1.1039 1.0936 0.5440 0.033 Uiso 1 1 calc R . .
C9 C 0.9266(5) 1.2185(4) 0.5223(2) 0.0302(9) Uani 1 1 d . . .
H9 H 0.9710 1.2770 0.4827 0.036 Uiso 1 1 calc R . .
C10 C 0.7832(4) 1.2422(4) 0.5441(2) 0.0278(9) Uani 1 1 d . . .
H10 H 0.7271 1.3160 0.5195 0.033 Uiso 1 1 calc R . .
C11 C 0.7236(4) 1.1556(4) 0.6027(2) 0.0251(8) Uani 1 1 d . . .
H11 H 0.6254 1.1728 0.6187 0.030 Uiso 1 1 calc R . .
C12 C 0.7499(4) 1.0561(3) 0.79490(19) 0.0165(7) Uani 1 1 d . . .
C13 C 0.8774(4) 1.0710(4) 0.8174(2) 0.0200(8) Uani 1 1 d . . .
H13 H 0.9602 1.0117 0.8040 0.024 Uiso 1 1 calc R . .
C14 C 0.8825(4) 1.1707(4) 0.8587(2) 0.0226(8) Uani 1 1 d . . .
C15 C 0.7678(4) 1.2595(4) 0.8817(2) 0.0247(8) Uani 1 1 d . . .
H15 H 0.7738 1.3260 0.9116 0.030 Uiso 1 1 calc R . .
C16 C 0.6439(4) 1.2460(4) 0.8588(2) 0.0234(8) Uani 1 1 d . . .
C17 C 0.6305(4) 1.1504(4) 0.8145(2) 0.0189(7) Uani 1 1 d . . .
C18 C 0.5031(4) 1.1434(4) 0.7829(2) 0.0185(7) Uani 1 1 d . . .
C19 C 0.3771(4) 1.2321(4) 0.7911(2) 0.0269(9) Uani 1 1 d . . .
H19 H 0.3667 1.3007 0.8219 0.032 Uiso 1 1 calc R . .
C20 C 0.2681(4) 1.2190(4) 0.7540(2) 0.0304(9) Uani 1 1 d . . .
H20 H 0.1826 1.2789 0.7589 0.036 Uiso 1 1 calc R . .
C21 C 0.2848(4) 1.1183(4) 0.7097(2) 0.0255(9) Uani 1 1 d . . .
H21 H 0.2117 1.1086 0.6832 0.031 Uiso 1 1 calc R . .
C22 C 0.4092(4) 1.0325(4) 0.7046(2) 0.0227(8) Uani 1 1 d . . .
H22 H 0.4194 0.9616 0.6752 0.027 Uiso 1 1 calc R . .
C23 C 0.6584(4) 0.7904(4) 0.6630(2) 0.0182(7) Uani 1 1 d . . .
C24 C 0.6502(4) 0.8265(4) 0.5860(2) 0.0233(8) Uani 1 1 d . . .
H24 H 0.6746 0.9114 0.5614 0.028 Uiso 1 1 calc R . .
C25 C 0.6073(4) 0.7409(5) 0.5460(2) 0.0291(9) Uani 1 1 d . . .
C26 C 0.5725(4) 0.6151(4) 0.5773(2) 0.0290(9) Uani 1 1 d . . .
H26 H 0.5443 0.5561 0.5489 0.035 Uiso 1 1 calc R . .
C27 C 0.5813(4) 0.5807(4) 0.6523(2) 0.0228(8) Uani 1 1 d . . .
C28 C 0.6219(4) 0.6623(4) 0.6959(2) 0.0196(7) Uani 1 1 d . . .
C29 C 0.6262(4) 0.6161(4) 0.7782(2) 0.0210(8) Uani 1 1 d . . .
H29A H 0.7104 0.5492 0.7855 0.025 Uiso 1 1 calc R . .
H29B H 0.5416 0.5733 0.8009 0.025 Uiso 1 1 calc R . .
C30 C 0.7155(4) 0.6952(4) 0.9052(2) 0.0183(7) Uani 1 1 d . . .
C31 C 0.6680(4) 0.5826(4) 0.9506(2) 0.0251(8) Uani 1 1 d . . .
H31 H 0.5949 0.5428 0.9375 0.030 Uiso 1 1 calc R . .
C32 C 0.7268(4) 0.5284(4) 1.0145(2) 0.0304(9) Uani 1 1 d . . .
H32 H 0.6959 0.4501 1.0447 0.036 Uiso 1 1 calc R . .
C33 C 0.8305(4) 0.5885(5) 1.0344(2) 0.0318(10) Uani 1 1 d . . .
H33 H 0.8701 0.5520 1.0786 0.038 Uiso 1 1 calc R . .
C34 C 0.8766(5) 0.7008(5) 0.9905(2) 0.0325(10) Uani 1 1 d . . .
H34 H 0.9476 0.7418 1.0046 0.039 Uiso 1 1 calc R . .
C35 C 0.8201(4) 0.7543(4) 0.9258(2) 0.0235(8) Uani 1 1 d . . .
H35 H 0.8528 0.8315 0.8954 0.028 Uiso 1 1 calc R . .
C36 C 0.4536(4) 0.8136(4) 0.8657(2) 0.0183(7) Uani 1 1 d . . .
C37 C 0.3370(4) 0.7803(4) 0.8417(2) 0.0274(9) Uani 1 1 d . . .
H37 H 0.3494 0.7266 0.8026 0.033 Uiso 1 1 calc R . .
C38 C 0.2027(4) 0.8250(5) 0.8744(2) 0.0324(10) Uani 1 1 d . . .
H38 H 0.1238 0.8002 0.8581 0.039 Uiso 1 1 calc R . .
C39 C 0.1821(4) 0.9042(5) 0.9295(2) 0.0335(10) Uani 1 1 d . . .
H39 H 0.0895 0.9352 0.9512 0.040 Uiso 1 1 calc R . .
C40 C 0.2975(4) 0.9392(4) 0.9537(2) 0.0319(10) Uani 1 1 d . . .
H40 H 0.2838 0.9947 0.9920 0.038 Uiso 1 1 calc R . .
C41 C 0.4322(4) 0.8936(4) 0.9225(2) 0.0265(9) Uani 1 1 d . . .
H41 H 0.5107 0.9171 0.9398 0.032 Uiso 1 1 calc R . .
F1 F 1.1716(2) 0.5408(2) 0.77097(14) 0.0372(6) Uani 1 1 d . . .
F2 F 1.2361(2) 0.9139(3) 0.58978(13) 0.0343(6) Uani 1 1 d . . .
F3 F 1.0081(2) 1.1845(2) 0.87879(14) 0.0332(6) Uani 1 1 d . . .
F4 F 0.5292(2) 1.3331(2) 0.88264(14) 0.0348(6) Uani 1 1 d . . .
F5 F 0.5977(3) 0.7805(3) 0.47243(13) 0.0416(6) Uani 1 1 d . . .
F6 F 0.5460(3) 0.4569(2) 0.68507(14) 0.0357(6) Uani 1 1 d . . .
C42 C 0.9556(4) 0.4847(4) 0.6200(2) 0.0281(9) Uani 1 1 d . . .
H42A H 0.9449 0.5750 0.6359 0.034 Uiso 1 1 calc R . .
H42B H 0.8926 0.4894 0.5821 0.034 Uiso 1 1 calc R . .
Cl1 Cl 0.90664(11) 0.36634(11) 0.69720(6) 0.0352(2) Uani 1 1 d . . .
Cl2 Cl 1.13178(11) 0.44098(12) 0.57983(6) 0.0371(2) 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C1 Ir C12 96.74(14) . . ?
C1 Ir N1 80.07(13) . . ?
C12 Ir N1 86.36(12) . . ?
C1 Ir C23 89.30(13) . . ?
C12 Ir C23 173.84(13) . . ?
N1 Ir C23 93.56(13) . . ?
C1 Ir N2 171.01(13) . . ?
C12 Ir N2 78.16(12) . . ?
N1 Ir N2 92.13(11) . . ?
C23 Ir N2 95.70(12) . . ?
C1 Ir P1 97.12(11) . . ?
C12 Ir P1 98.37(10) . . ?
N1 Ir P1 174.79(8) . . ?
C23 Ir P1 81.98(10) . . ?
N2 Ir P1 90.98(8) . . ?
C36 P1 C30 100.05(16) . . ?
C36 P1 C29 106.04(17) . . ?
C30 P1 C29 103.96(17) . . ?
C36 P1 Ir 114.43(12) . . ?
C30 P1 Ir 124.93(12) . . ?
C29 P1 Ir 105.79(13) . . ?
C11 N1 C7 119.8(3) . . ?
C11 N1 Ir 124.6(3) . . ?
C7 N1 Ir 115.5(2) . . ?
C22 N2 C18 119.1(3) . . ?
C22 N2 Ir 124.2(3) . . ?
C18 N2 Ir 116.7(2) . . ?
C2 C1 C6 116.1(3) . . ?
C2 C1 Ir 129.8(3) . . ?
C6 C1 Ir 114.0(3) . . ?
C3 C2 C1 120.9(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
F1 C3 C2 118.1(4) . . ?
F1 C3 C4 117.5(3) . . ?
C2 C3 C4 124.3(4) . . ?
C3 C4 C5 115.1(3) . . ?
C3 C4 H4 122.5 . . ?
C5 C4 H4 122.5 . . ?
F2 C5 C4 115.0(3) . . ?
F2 C5 C6 120.8(4) . . ?
C4 C5 C6 124.2(4) . . ?
C5 C6 C1 119.3(3) . . ?
C5 C6 C7 124.3(3) . . ?
C1 C6 C7 116.3(3) . . ?
N1 C7 C8 119.1(3) . . ?
N1 C7 C6 113.6(3) . . ?
C8 C7 C6 127.3(3) . . ?
C9 C8 C7 120.4(4) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.6(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C11 118.1(4) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
N1 C11 C10 122.9(4) . . ?
N1 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C13 C12 C17 117.4(3) . . ?
C13 C12 Ir 127.9(3) . . ?
C17 C12 Ir 114.6(3) . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
F3 C14 C13 119.1(3) . . ?
F3 C14 C15 117.0(3) . . ?
C13 C14 C15 123.9(4) . . ?
C14 C15 C16 115.8(3) . . ?
C14 C15 H15 122.1 . . ?
C16 C15 H15 122.1 . . ?
F4 C16 C15 115.7(3) . . ?
F4 C16 C17 120.2(3) . . ?
C15 C16 C17 124.1(3) . . ?
C16 C17 C12 118.5(3) . . ?
C16 C17 C18 124.9(3) . . ?
C12 C17 C18 116.5(3) . . ?
N2 C18 C19 120.2(3) . . ?
N2 C18 C17 113.9(3) . . ?
C19 C18 C17 125.8(3) . . ?
C20 C19 C18 119.7(4) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 119.4(4) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C20 118.7(4) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
N2 C22 C21 122.9(4) . . ?
N2 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
C28 C23 C24 116.6(3) . . ?
C28 C23 Ir 119.6(3) . . ?
C24 C23 Ir 123.7(3) . . ?
C25 C24 C23 121.1(4) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
F5 C25 C24 119.3(4) . . ?
F5 C25 C26 117.7(4) . . ?
C24 C25 C26 123.0(4) . . ?
C27 C26 C25 115.5(4) . . ?
C27 C26 H26 122.3 . . ?
C25 C26 H26 122.3 . . ?
F6 C27 C26 116.8(3) . . ?
F6 C27 C28 118.7(3) . . ?
C26 C27 C28 124.6(4) . . ?
C27 C28 C23 119.3(3) . . ?
C27 C28 C29 120.6(3) . . ?
C23 C28 C29 120.1(3) . . ?
C28 C29 P1 107.9(3) . . ?
C28 C29 H29A 110.1 . . ?
P1 C29 H29A 110.1 . . ?
C28 C29 H29B 110.1 . . ?
P1 C29 H29B 110.1 . . ?
H29A C29 H29B 108.4 . . ?
C35 C30 C31 119.3(3) . . ?
C35 C30 P1 122.1(3) . . ?
C31 C30 P1 118.5(3) . . ?
C32 C31 C30 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 119.8(4) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 120.3(4) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.3(4) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C30 120.0(4) . . ?
C34 C35 H35 120.0 . . ?
C30 C35 H35 120.0 . . ?
C37 C36 C41 118.6(3) . . ?
C37 C36 P1 122.4(3) . . ?
C41 C36 P1 118.9(3) . . ?
C38 C37 C36 120.3(4) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C39 C38 C37 120.9(4) . . ?
C39 C38 H38 119.5 . . ?
C37 C38 H38 119.5 . . ?
C38 C39 C40 119.5(4) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C41 C40 C39 120.3(4) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C40 C41 C36 120.4(4) . . ?
C40 C41 H41 119.8 . . ?
C36 C41 H41 119.8 . . ?
Cl1 C42 Cl2 111.2(2) . . ?
Cl1 C42 H42A 109.4 . . ?
Cl2 C42 H42A 109.4 . . ?
Cl1 C42 H42B 109.4 . . ?
Cl2 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
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
Ir C1 2.010(3) . ?
Ir C12 2.074(3) . ?
Ir N1 2.096(3) . ?
Ir C23 2.115(4) . ?
Ir N2 2.132(3) . ?
Ir P1 2.2441(9) . ?
P1 C36 1.819(4) . ?
P1 C30 1.829(4) . ?
P1 C29 1.832(4) . ?
N1 C11 1.344(5) . ?
N1 C7 1.363(5) . ?
N2 C22 1.352(5) . ?
N2 C18 1.355(5) . ?
C1 C2 1.402(5) . ?
C1 C6 1.437(5) . ?
C2 C3 1.372(5) . ?
C2 H2 0.9500 . ?
C3 F1 1.368(4) . ?
C3 C4 1.377(6) . ?
C4 C5 1.377(6) . ?
C4 H4 0.9500 . ?
C5 F2 1.363(4) . ?
C5 C6 1.389(5) . ?
C6 C7 1.458(5) . ?
C7 C8 1.405(5) . ?
C8 C9 1.379(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.407(5) . ?
C12 C17 1.421(5) . ?
C13 C14 1.369(5) . ?
C13 H13 0.9500 . ?
C14 F3 1.367(4) . ?
C14 C15 1.373(5) . ?
C15 C16 1.373(6) . ?
C15 H15 0.9500 . ?
C16 F4 1.368(4) . ?
C16 C17 1.395(5) . ?
C17 C18 1.468(5) . ?
C18 C19 1.403(5) . ?
C19 C20 1.384(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.373(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.413(5) . ?
C23 C24 1.413(5) . ?
C24 C25 1.374(6) . ?
C24 H24 0.9500 . ?
C25 F5 1.358(4) . ?
C25 C26 1.380(6) . ?
C26 C27 1.378(6) . ?
C26 H26 0.9500 . ?
C27 F6 1.370(4) . ?
C27 C28 1.380(5) . ?
C28 C29 1.511(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C35 1.389(5) . ?
C30 C31 1.392(5) . ?
C31 C32 1.384(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.374(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.384(5) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C37 1.389(5) . ?
C36 C41 1.392(5) . ?
C37 C38 1.384(6) . ?
C37 H37 0.9500 . ?
C38 C39 1.362(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(5) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 Cl1 1.754(4) . ?
C42 Cl2 1.769(4) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
