#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/43/7014336.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_7014336
loop_
_publ_author_name
'Lee, Pui-Kei'
'Liu, Hua-Wei'
'Yiu, Shek-Man'
'Louie, Man-Wai'
'Lo, Kenneth Kam-Wing'
_publ_section_title
;
 Luminescent cyclometallated iridium(iii) bis(quinolylbenzaldehyde)
 diimine complexes-synthesis, photophysics, electrochemistry, protein
 cross-linking properties, cytotoxicity and cellular uptake.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2180
_journal_page_last               2189
_journal_paper_doi               10.1039/c0dt00501k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C44 H33 F6 Ir N4 O2.5 P'
_chemical_formula_weight         994.91
_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                93.7062(17)
_cell_angle_beta                 102.689(2)
_cell_angle_gamma                105.697(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6285(3)
_cell_length_b                   13.1359(3)
_cell_length_c                   14.5805(3)
_cell_measurement_reflns_used    31243
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      32.1903
_cell_measurement_theta_min      3.5956
_cell_volume                     1895.12(8)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd'
_computing_molecular_graphics    ortep-3
_computing_publication_material  wingx
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25201
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.60
_exptl_absorpt_coefficient_mu    3.641
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, Oxford Diffraction Ltd'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             982
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.122
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6659
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0170
_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)+(0.0321P)²+0.1169P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0452
_reflns_number_gt                6219
_reflns_number_total             6659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00501K.TXT
_cod_data_source_block           021810a_yuqin
_cod_original_cell_volume        1895.12(7)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C44 H33 F6 Ir N4 O2.50 P'
_cod_database_code               7014336
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
Ir1 Ir 0.427544(8) 0.272348(7) 0.703285(6) 0.01441(4) Uani 1 1 d . A .
P1 P 0.88328(7) 0.74314(6) 0.85356(5) 0.02742(16) Uani 1 1 d . . .
F1 F 1.0365(2) 0.76265(17) 0.85306(19) 0.0642(6) Uani 1 1 d . . .
F2 F 0.72842(17) 0.72310(15) 0.85353(13) 0.0427(4) Uani 1 1 d . . .
F3 F 0.91667(18) 0.86417(13) 0.89925(13) 0.0394(4) Uani 1 1 d . . .
F4 F 0.8528(2) 0.77724(15) 0.75018(13) 0.0516(5) Uani 1 1 d . . .
F5 F 0.8492(2) 0.62192(13) 0.80872(15) 0.0488(5) Uani 1 1 d . . .
F6 F 0.9119(2) 0.71044(15) 0.95787(14) 0.0525(5) Uani 1 1 d . . .
O2 O -0.1128(2) 0.13968(18) 0.34728(15) 0.0418(5) Uani 1 1 d . . .
N1 N 0.3697(2) 0.41230(16) 0.69162(14) 0.0183(4) Uani 1 1 d . A .
N2 N 0.4920(2) 0.13626(16) 0.69060(15) 0.0187(4) Uani 1 1 d . A .
N3 N 0.5286(2) 0.35213(17) 0.84626(15) 0.0191(4) Uani 1 1 d . . .
N4 N 0.31316(19) 0.18419(16) 0.79357(14) 0.0172(4) Uani 1 1 d . . .
C1A C 0.8481(9) 0.3501(7) 0.5282(7) 0.030(3) Uiso 0.50 1 d PD A 1
O1A O 0.9471(4) 0.4073(3) 0.5075(3) 0.0413(10) Uiso 0.50 1 d PD A 1
C1B C 0.8645(8) 0.3466(6) 0.5427(6) 0.022(3) Uiso 0.50 1 d PD A 2
O1B O 0.8561(4) 0.2538(3) 0.5319(3) 0.0278(8) Uiso 0.50 1 d PD A 2
C2 C 0.7541(3) 0.3878(2) 0.56795(19) 0.0240(6) Uani 1 1 d D . .
C3 C 0.7559(3) 0.4931(2) 0.56405(19) 0.0261(6) Uani 1 1 d . A .
H3 H 0.8210 0.5389 0.5405 0.031 Uiso 1 1 calc R . .
C4 C 0.6608(3) 0.5299(2) 0.59510(19) 0.0256(6) Uani 1 1 d . . .
H4 H 0.6614 0.6006 0.5926 0.031 Uiso 1 1 calc R A .
C5 C 0.5636(2) 0.4604(2) 0.63035(17) 0.0199(5) Uani 1 1 d . A .
C6 C 0.5608(2) 0.35395(19) 0.63724(17) 0.0184(5) Uani 1 1 d . . .
C7 C 0.6578(2) 0.3184(2) 0.60354(18) 0.0217(5) Uani 1 1 d . A .
H7 H 0.6577 0.2477 0.6051 0.026 Uiso 1 1 calc R . .
C8 C 0.4571(3) 0.4915(2) 0.66326(18) 0.0212(5) Uani 1 1 d . . .
C9 C 0.4447(3) 0.5958(2) 0.6644(2) 0.0309(6) Uani 1 1 d . A .
H9 H 0.5087 0.6493 0.6467 0.037 Uiso 1 1 calc R . .
C10 C 0.2413(3) 0.5368(2) 0.7154(2) 0.0293(6) Uani 1 1 d . A .
C11 C 0.2570(3) 0.4325(2) 0.71479(18) 0.0222(5) Uani 1 1 d . . .
C12 C 0.1573(3) 0.3504(2) 0.73626(19) 0.0282(6) Uani 1 1 d . A .
H12 H 0.1649 0.2814 0.7338 0.034 Uiso 1 1 calc R . .
C13 C 0.0486(3) 0.3708(3) 0.7609(2) 0.0394(7) Uani 1 1 d . . .
H13 H -0.0171 0.3156 0.7750 0.047 Uiso 1 1 calc R A .
C14 C 0.0353(3) 0.4747(3) 0.7650(2) 0.0428(8) Uani 1 1 d . A .
H14 H -0.0377 0.4881 0.7834 0.051 Uiso 1 1 calc R . .
C15 C 0.1276(3) 0.5543(3) 0.7426(2) 0.0376(7) Uani 1 1 d . . .
H15 H 0.1171 0.6224 0.7448 0.045 Uiso 1 1 calc R A .
C16 C -0.0065(3) 0.1973(2) 0.39554(19) 0.0267(6) Uani 1 1 d . . .
H16 H 0.0066 0.2705 0.3996 0.032 Uiso 1 1 calc R . .
C17 C 0.1037(3) 0.1597(2) 0.44844(18) 0.0213(5) Uani 1 1 d . . .
C18 C 0.1091(3) 0.0560(2) 0.42708(19) 0.0256(6) Uani 1 1 d . . .
H18 H 0.0446 0.0100 0.3771 0.031 Uiso 1 1 calc R . .
C19 C 0.2095(3) 0.0223(2) 0.47987(19) 0.0269(6) Uani 1 1 d . . .
H19 H 0.2146 -0.0461 0.4649 0.032 Uiso 1 1 calc R . .
C20 C 0.3054(2) 0.0910(2) 0.55688(18) 0.0198(5) Uani 1 1 d . A .
C21 C 0.3015(2) 0.19550(19) 0.58117(17) 0.0168(5) Uani 1 1 d . . .
C22 C 0.2000(2) 0.22819(19) 0.52352(17) 0.0180(5) Uani 1 1 d . A .
H22 H 0.1967 0.2977 0.5357 0.022 Uiso 1 1 calc R . .
C23 C 0.4140(3) 0.0612(2) 0.61818(18) 0.0211(5) Uani 1 1 d . . .
C24 C 0.4398(3) -0.0376(2) 0.6015(2) 0.0318(6) Uani 1 1 d . A .
H24 H 0.3821 -0.0889 0.5523 0.038 Uiso 1 1 calc R . .
C25 C 0.5479(3) -0.0578(2) 0.6566(2) 0.0364(7) Uani 1 1 d . . .
H25 H 0.5643 -0.1230 0.6458 0.044 Uiso 1 1 calc R A .
C26 C 0.6356(3) 0.0202(2) 0.7304(2) 0.0297(6) Uani 1 1 d . A .
C27 C 0.6054(2) 0.1178(2) 0.74667(19) 0.0216(5) Uani 1 1 d . . .
C28 C 0.6950(3) 0.1961(2) 0.8184(2) 0.0291(6) Uani 1 1 d . A .
H28 H 0.6784 0.2613 0.8287 0.035 Uiso 1 1 calc R . .
C29 C 0.8065(3) 0.1782(3) 0.8734(2) 0.0372(7) Uani 1 1 d . . .
H29 H 0.8647 0.2313 0.9209 0.045 Uiso 1 1 calc R A .
C30 C 0.8347(3) 0.0812(3) 0.8596(2) 0.0382(8) Uani 1 1 d . A .
H30 H 0.9096 0.0693 0.8988 0.046 Uiso 1 1 calc R . .
C31 C 0.7524(3) 0.0047(3) 0.7887(2) 0.0382(7) Uani 1 1 d . . .
H31 H 0.7729 -0.0589 0.7783 0.046 Uiso 1 1 calc R A .
C32 C 0.6364(3) 0.4396(2) 0.86862(19) 0.0246(6) Uani 1 1 d . . .
H32 H 0.6733 0.4677 0.8202 0.029 Uiso 1 1 calc R . .
C33 C 0.6940(3) 0.4891(2) 0.9598(2) 0.0337(7) Uani 1 1 d . . .
H33 H 0.7700 0.5482 0.9731 0.040 Uiso 1 1 calc R . .
C34 C 0.6374(3) 0.4497(2) 1.0314(2) 0.0363(7) Uani 1 1 d . . .
H34 H 0.6748 0.4819 1.0937 0.044 Uiso 1 1 calc R . .
C35 C 0.5253(3) 0.3624(2) 1.00980(19) 0.0304(6) Uani 1 1 d . . .
H35 H 0.4850 0.3359 1.0573 0.037 Uiso 1 1 calc R . .
C36 C 0.4723(2) 0.3140(2) 0.91639(17) 0.0203(5) Uani 1 1 d . . .
C37 C 0.3553(2) 0.21783(19) 0.88749(17) 0.0177(5) Uani 1 1 d . . .
C38 C 0.2941(3) 0.1623(2) 0.95123(19) 0.0233(5) Uani 1 1 d . . .
H38 H 0.3231 0.1874 1.0157 0.028 Uiso 1 1 calc R . .
C39 C 0.1905(3) 0.0698(2) 0.91874(19) 0.0256(6) Uani 1 1 d . . .
H39 H 0.1478 0.0323 0.9608 0.031 Uiso 1 1 calc R . .
C40 C 0.1505(3) 0.0335(2) 0.8236(2) 0.0254(6) Uani 1 1 d . . .
H40 H 0.0823 -0.0300 0.8004 0.031 Uiso 1 1 calc R . .
C41 C 0.2133(2) 0.0929(2) 0.76304(19) 0.0219(5) Uani 1 1 d . . .
H41 H 0.1852 0.0687 0.6984 0.026 Uiso 1 1 calc R . .
C43 C 0.3400(3) 0.6183(2) 0.6910(2) 0.0345(7) Uani 1 1 d . . .
H43 H 0.3333 0.6875 0.6932 0.041 Uiso 1 1 calc R A .
O1S O 0.4953(6) 0.9981(5) 1.0179(3) 0.0372(11) Uiso 0.50 1 d P . .
C1S C 0.4697(7) 0.9607(5) 0.9192(5) 0.0408(15) Uiso 0.50 1 d P . .
C2S C 0.3973(6) 0.9047(5) 0.9546(5) 0.0357(14) Uiso 0.50 1 d P . .
C3S C 0.3547(8) 0.8561(7) 0.8952(6) 0.0543(19) Uiso 0.50 1 d P . .
C4S C 0.3826(7) 0.8670(6) 0.8523(5) 0.0429(16) Uiso 0.50 1 d P . .
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'
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'
P P 0.1023 0.0942 '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'
H H 0.0000 0.0000 '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
C21 Ir1 C6 92.27(9) . . ?
C21 Ir1 N2 79.61(9) . . ?
C6 Ir1 N2 92.44(9) . . ?
C21 Ir1 N1 94.42(9) . . ?
C6 Ir1 N1 79.17(9) . . ?
N2 Ir1 N1 169.57(7) . . ?
C21 Ir1 N4 95.77(8) . . ?
C6 Ir1 N4 170.19(8) . . ?
N2 Ir1 N4 83.52(7) . . ?
N1 Ir1 N4 105.72(8) . . ?
C21 Ir1 N3 168.59(8) . . ?
C6 Ir1 N3 97.63(9) . . ?
N2 Ir1 N3 105.50(8) . . ?
N1 Ir1 N3 81.96(8) . . ?
N4 Ir1 N3 74.99(8) . . ?
F1 P1 F4 90.31(13) . . ?
F1 P1 F6 90.61(13) . . ?
F4 P1 F6 178.75(12) . . ?
F1 P1 F2 179.70(13) . . ?
F4 P1 F2 89.49(11) . . ?
F6 P1 F2 89.59(11) . . ?
F1 P1 F5 90.52(11) . . ?
F4 P1 F5 90.19(11) . . ?
F6 P1 F5 90.64(11) . . ?
F2 P1 F5 89.26(10) . . ?
F1 P1 F3 89.83(11) . . ?
F4 P1 F3 90.23(10) . . ?
F6 P1 F3 88.93(10) . . ?
F2 P1 F3 90.39(10) . . ?
F5 P1 F3 179.45(11) . . ?
C8 N1 C11 118.5(2) . . ?
C8 N1 Ir1 114.29(16) . . ?
C11 N1 Ir1 127.13(17) . . ?
C23 N2 C27 118.5(2) . . ?
C23 N2 Ir1 114.40(16) . . ?
C27 N2 Ir1 127.10(17) . . ?
C32 N3 C36 118.4(2) . . ?
C32 N3 Ir1 124.95(17) . . ?
C36 N3 Ir1 116.49(17) . . ?
C41 N4 C37 118.4(2) . . ?
C41 N4 Ir1 123.99(17) . . ?
C37 N4 Ir1 117.18(16) . . ?
O1A C1A C2 125.0(7) . . ?
O1B C1B C2 122.8(6) . . ?
C3 C2 C7 120.9(2) . . ?
C3 C2 C1A 118.2(4) . . ?
C7 C2 C1A 120.8(4) . . ?
C3 C2 C1B 121.3(4) . . ?
C7 C2 C1B 117.5(4) . . ?
C1A C2 C1B 9.5(6) . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.6(2) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 122.1(2) . . ?
C4 C5 C8 123.6(2) . . ?
C6 C5 C8 114.3(2) . . ?
C5 C6 C7 116.9(2) . . ?
C5 C6 Ir1 115.95(18) . . ?
C7 C6 Ir1 126.93(18) . . ?
C2 C7 C6 120.7(2) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
N1 C8 C9 122.0(2) . . ?
N1 C8 C5 114.9(2) . . ?
C9 C8 C5 123.1(2) . . ?
C43 C9 C8 120.3(3) . . ?
C43 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C43 C10 C15 122.9(3) . . ?
C43 C10 C11 118.7(3) . . ?
C15 C10 C11 118.4(3) . . ?
C12 C11 N1 120.6(2) . . ?
C12 C11 C10 119.0(2) . . ?
N1 C11 C10 120.4(2) . . ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C10 121.3(3) . . ?
C14 C15 H15 119.3 . . ?
C10 C15 H15 119.3 . . ?
O2 C16 C17 124.7(3) . . ?
O2 C16 H16 117.7 . . ?
C17 C16 H16 117.7 . . ?
C22 C17 C18 120.0(2) . . ?
C22 C17 C16 118.7(2) . . ?
C18 C17 C16 121.2(2) . . ?
C19 C18 C17 119.7(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 121.5(2) . . ?
C19 C20 C23 123.9(2) . . ?
C21 C20 C23 114.6(2) . . ?
C22 C21 C20 116.6(2) . . ?
C22 C21 Ir1 127.45(18) . . ?
C20 C21 Ir1 115.44(18) . . ?
C17 C22 C21 121.9(2) . . ?
C17 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
N2 C23 C24 121.9(2) . . ?
N2 C23 C20 115.1(2) . . ?
C24 C23 C20 122.9(2) . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 119.7(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C31 122.2(3) . . ?
C25 C26 C27 118.6(3) . . ?
C31 C26 C27 119.1(3) . . ?
N2 C27 C28 120.8(2) . . ?
N2 C27 C26 120.8(2) . . ?
C28 C27 C26 118.3(2) . . ?
C29 C28 C27 121.0(3) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C30 121.0(3) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C31 C30 C29 119.7(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C26 120.9(3) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
N3 C32 C33 122.7(3) . . ?
N3 C32 H32 118.6 . . ?
C33 C32 H32 118.6 . . ?
C32 C33 C34 118.8(3) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C35 C34 C33 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 119.5(3) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
N3 C36 C35 121.1(2) . . ?
N3 C36 C37 115.8(2) . . ?
C35 C36 C37 123.1(2) . . ?
N4 C37 C38 121.3(2) . . ?
N4 C37 C36 115.4(2) . . ?
C38 C37 C36 123.3(2) . . ?
C39 C38 C37 119.6(2) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C40 C39 C38 119.2(2) . . ?
C40 C39 H39 120.4 . . ?
C38 C39 H39 120.4 . . ?
C39 C40 C41 118.8(3) . . ?
C39 C40 H40 120.6 . . ?
C41 C40 H40 120.6 . . ?
N4 C41 C40 122.6(2) . . ?
N4 C41 H41 118.7 . . ?
C40 C41 H41 118.7 . . ?
C9 C43 C10 119.9(3) . . ?
C9 C43 H43 120.1 . . ?
C10 C43 H43 120.1 . . ?
O1S O1S C1S 137.0(16) 2_677 2_677 ?
O1S O1S C2S 83.9(13) 2_677 2_677 ?
C1S O1S C2S 53.1(6) 2_677 2_677 ?
O1S O1S C1S 27.7(11) 2_677 . ?
C1S O1S C1S 164.7(6) 2_677 . ?
C2S O1S C1S 111.6(5) 2_677 . ?
O1S O1S C2S 74.1(13) 2_677 . ?
C1S O1S C2S 148.8(7) 2_677 . ?
C2S O1S C2S 158.1(3) 2_677 . ?
C1S O1S C2S 46.5(4) . . ?
O1S C1S C2S 84.2(7) 2_677 . ?
O1S C1S O1S 15.3(6) 2_677 . ?
C2S C1S O1S 68.8(5) . . ?
O1S C1S C4S 152.9(8) 2_677 . ?
C2S C1S C4S 68.9(6) . . ?
O1S C1S C4S 137.6(6) . . ?
O1S C1S C3S 124.0(8) 2_677 . ?
C2S C1S C3S 39.8(5) . . ?
O1S C1S C3S 108.7(6) . . ?
C4S C1S C3S 29.1(4) . . ?
C3S C2S C1S 91.7(8) . . ?
C3S C2S O1S 134.4(8) . 2_677 ?
C1S C2S O1S 42.8(4) . 2_677 ?
C3S C2S O1S 156.3(8) . . ?
C1S C2S O1S 64.7(5) . . ?
O1S C2S O1S 21.9(3) 2_677 . ?
C3S C2S C4S 26.0(6) . . ?
C1S C2S C4S 65.7(5) . . ?
O1S C2S C4S 108.4(5) 2_677 . ?
O1S C2S C4S 130.3(5) . . ?
C4S C3S C2S 119.2(13) . . ?
C4S C3S C1S 70.8(9) . . ?
C2S C3S C1S 48.5(6) . . ?
C3S C4S C1S 80.1(10) . . ?
C3S C4S C2S 34.8(8) . . ?
C1S C4S C2S 45.4(4) . . ?
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 C21 1.993(2) . ?
Ir1 C6 1.998(2) . ?
Ir1 N2 2.091(2) . ?
Ir1 N1 2.096(2) . ?
Ir1 N4 2.1657(19) . ?
Ir1 N3 2.173(2) . ?
P1 F1 1.5798(19) . ?
P1 F4 1.5903(19) . ?
P1 F6 1.5943(19) . ?
P1 F2 1.5949(17) . ?
P1 F5 1.5950(18) . ?
P1 F3 1.5972(18) . ?
O2 C16 1.209(3) . ?
N1 C8 1.349(3) . ?
N1 C11 1.398(3) . ?
N2 C23 1.347(3) . ?
N2 C27 1.389(3) . ?
N3 C32 1.347(3) . ?
N3 C36 1.352(3) . ?
N4 C41 1.341(3) . ?
N4 C37 1.348(3) . ?
C1A O1A 1.226(9) . ?
C1A C2 1.437(9) . ?
C1B O1B 1.195(8) . ?
C1B C2 1.521(8) . ?
C2 C3 1.384(4) . ?
C2 C7 1.392(3) . ?
C3 C4 1.377(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.402(3) . ?
C5 C8 1.463(4) . ?
C6 C7 1.407(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.410(4) . ?
C9 C43 1.352(4) . ?
C9 H9 0.9300 . ?
C10 C43 1.406(4) . ?
C10 C15 1.420(4) . ?
C10 C11 1.425(4) . ?
C11 C12 1.398(4) . ?
C12 C13 1.370(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.408(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.339(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.475(4) . ?
C16 H16 0.9300 . ?
C17 C22 1.392(4) . ?
C17 C18 1.397(4) . ?
C18 C19 1.366(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.408(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.409(3) . ?
C20 C23 1.456(4) . ?
C21 C22 1.398(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.414(4) . ?
C24 C25 1.350(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.406(4) . ?
C25 H25 0.9300 . ?
C26 C31 1.415(4) . ?
C26 C27 1.421(4) . ?
C27 C28 1.397(4) . ?
C28 C29 1.365(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.397(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.354(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.371(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.376(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.372(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.391(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.473(3) . ?
C37 C38 1.384(3) . ?
C38 C39 1.373(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.370(4) . ?
C39 H39 0.9300 . ?
C40 C41 1.379(4) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C43 H43 0.9300 . ?
O1S O1S 0.555(9) 2_677 ?
O1S C1S 0.975(7) 2_677 ?
O1S C2S 1.428(9) 2_677 ?
O1S C1S 1.431(10) . ?
O1S C2S 1.476(9) . ?
C1S O1S 0.975(7) 2_677 ?
C1S C2S 1.147(9) . ?
C1S C4S 1.468(10) . ?
C1S C3S 1.532(11) . ?
C2S C3S 0.982(9) . ?
C2S O1S 1.428(9) 2_677 ?
C2S C4S 1.503(10) . ?
C3S C4S 0.756(9) . ?
