#------------------------------------------------------------------------------
#$Date: 2019-11-17 12:03:26 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229762 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/58/7045832.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_7045832
loop_
_publ_author_name
'Sreedharan, Sreejesh'
'Sinopoli, Alessandro'
'Jarman, Paul J.'
'Robinson, Darren'
'Clemmet, Christopher'
'Scattergood, Paul A.'
'Rice, Craig R.'
'Smythe, Carl G. W.'
'Thomas, James A.'
'Elliott, Paul I. P.'
_publ_section_title
;
 Mitochondria-localising DNA-binding biscyclometalated phenyltriazole
 iridium(iii) dipyridophenazene complexes: syntheses and cellular imaging
 properties.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4931
_journal_page_last               4940
_journal_paper_doi               10.1039/C8DT00046H
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C101 H78 Cl10 Ir2 N22 O6'
_chemical_formula_weight         2434.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-02-27 deposited with the CCDC.
2018-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.912(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.6282(8)
_cell_length_b                   16.6165(11)
_cell_length_c                   22.7142(14)
_cell_measurement_reflns_used    9881
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.33
_cell_volume                     4992.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_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 APEX-II CCD'
_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  0.0918
_diffrn_reflns_av_sigmaI/netI    0.1130
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            47264
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    2.997
_exptl_absorpt_correction_T_max  0.9706
_exptl_absorpt_correction_T_min  0.5855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.324
_refine_diff_density_min         -1.757
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         12373
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+28.1941P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0975
_reflns_number_gt                7889
_reflns_number_total             12373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt00046h6.cif
_cod_data_source_block           mo_alessandro_unk_0m
_cod_depositor_comments          'Adding full bibliography for 7045832.cif.'
_cod_database_code               7045832
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ir1 Ir 0.871543(17) 0.179749(15) 0.818274(10) 0.02057(7) Uani 1 1 d .
Cl1 Cl 1.03853(17) 0.41009(14) 0.74700(10) 0.0678(6) Uani 1 1 d .
Cl2 Cl 1.02470(19) 0.55039(15) 0.66879(12) 0.0819(8) Uani 1 1 d .
Cl3 Cl 1.0000 0.0000 0.0000 0.0519(7) Uani 1 2 d S
Cl4 Cl 0.9846(3) 0.1729(3) 0.02886(16) 0.0507(9) Uani 0.50 1 d P
Cl5 Cl 0.25791(18) 0.2643(2) 0.82878(11) 0.0953(10) Uani 1 1 d .
Cl6 Cl 0.47421(18) 0.27143(16) 0.84187(13) 0.0820(8) Uani 1 1 d .
N1 N 0.7995(4) 0.1426(3) 0.8816(2) 0.0257(12) Uani 1 1 d .
N2 N 1.0136(3) 0.1908(3) 0.8835(2) 0.0218(11) Uani 1 1 d .
N3 N 0.8790(3) 0.3055(3) 0.8386(2) 0.0230(12) Uani 1 1 d .
N4 N 0.9268(4) 0.2031(3) 0.7461(2) 0.0244(12) Uani 1 1 d .
N5 N 1.0116(4) 0.2256(3) 0.6820(2) 0.0315(13) Uani 1 1 d .
N6 N 1.0208(4) 0.2128(3) 0.7413(2) 0.0303(13) Uani 1 1 d .
N7 N 0.7527(4) 0.1831(3) 0.9166(2) 0.0302(12) Uani 1 1 d .
N8 N 0.7084(4) 0.1266(4) 0.9431(2) 0.0347(14) Uani 1 1 d .
N9 N 1.2284(4) 0.3814(3) 1.0110(2) 0.0273(12) Uani 1 1 d .
N10 N 1.0925(4) 0.5053(3) 0.9603(2) 0.0307(13) Uani 1 1 d .
N11 N 0.4150(4) 0.1413(4) 0.0232(3) 0.0430(16) Uani 1 1 d .
O1 O 0.4516(4) 0.2094(3) 0.0229(2) 0.0435(13) Uani 1 1 d .
O3 O 0.4155(4) 0.0952(4) -0.0193(3) 0.090(2) Uani 1 1 d U
O4 O 0.3743(4) 0.1210(4) 0.0638(3) 0.0676(17) Uani 1 1 d .
C1 C 0.7408(4) 0.1801(4) 0.7511(3) 0.0274(13) Uani 1 1 d .
C2 C 0.8771(4) 0.0586(3) 0.8083(2) 0.0202(13) Uani 1 1 d .
C3 C 0.6428(4) 0.1661(3) 0.7561(3) 0.0273(14) Uani 1 1 d .
H3 H 0.6304 0.1565 0.7950 0.033 Uiso 1 1 calc R
C4 C 0.5626(5) 0.1659(4) 0.7053(3) 0.0336(16) Uani 1 1 d .
H4 H 0.4962 0.1562 0.7098 0.040 Uiso 1 1 calc R
C5 C 0.5775(4) 0.1794(4) 0.6485(3) 0.0350(15) Uani 1 1 d .
H5 H 0.5219 0.1787 0.6140 0.042 Uiso 1 1 calc R
C6 C 0.6740(5) 0.1942(4) 0.6418(3) 0.0328(17) Uani 1 1 d .
H6 H 0.6850 0.2042 0.6028 0.039 Uiso 1 1 calc R
C7 C 0.7552(4) 0.1944(3) 0.6927(3) 0.0238(14) Uani 1 1 d .
C8 C 0.8595(5) 0.2079(4) 0.6912(3) 0.0249(14) Uani 1 1 d .
C9 C 0.9150(5) 0.2228(4) 0.6499(3) 0.0322(16) Uani 1 1 d .
H9 H 0.8906 0.2296 0.6073 0.039 Uiso 1 1 calc R
C10 C 0.8299(4) 0.0128(4) 0.8457(3) 0.0245(14) Uani 1 1 d .
C11 C 0.7840(4) 0.0623(4) 0.8849(3) 0.0269(14) Uani 1 1 d .
C12 C 0.7252(5) 0.0524(4) 0.9257(3) 0.0345(16) Uani 1 1 d .
H12 H 0.7016 0.0033 0.9386 0.041 Uiso 1 1 calc R
C13 C 0.8318(5) -0.0707(4) 0.8465(3) 0.0361(17) Uani 1 1 d .
H13 H 0.7989 -0.1000 0.8721 0.043 Uiso 1 1 calc R
C14 C 0.8822(5) -0.1101(4) 0.8095(3) 0.0319(16) Uani 1 1 d .
H14 H 0.8853 -0.1672 0.8102 0.038 Uiso 1 1 calc R
C15 C 0.9256(4) 0.0163(4) 0.7707(3) 0.0271(15) Uani 1 1 d .
H15 H 0.9572 0.0450 0.7442 0.032 Uiso 1 1 calc R
C16 C 1.0358(4) 0.2659(3) 0.9052(3) 0.0200(13) Uani 1 1 d .
C17 C 0.9637(4) 0.3286(4) 0.8804(2) 0.0221(13) Uani 1 1 d .
C18 C 0.9285(5) -0.0678(4) 0.7714(3) 0.0361(17) Uani 1 1 d .
H18 H 0.9624 -0.0959 0.7456 0.043 Uiso 1 1 calc R
C19 C 1.1035(5) 0.2317(5) 0.6592(3) 0.0433(19) Uani 1 1 d .
H19A H 1.1583 0.2566 0.6906 0.052 Uiso 1 1 calc R
H19B H 1.0903 0.2665 0.6228 0.052 Uiso 1 1 calc R
C20 C 1.1358(7) 0.1503(6) 0.6435(4) 0.0655(18) Uani 1 1 d U
C21 C 1.0793(4) 0.1319(4) 0.9028(3) 0.0287(15) Uani 1 1 d .
H21 H 1.0651 0.0794 0.8863 0.034 Uiso 1 1 calc R
C22 C 1.1683(5) 0.1452(4) 0.9464(3) 0.0325(16) Uani 1 1 d .
H22 H 1.2135 0.1018 0.9600 0.039 Uiso 1 1 calc R
C23 C 1.1912(5) 0.2203(4) 0.9699(3) 0.0316(16) Uani 1 1 d .
H23 H 1.2515 0.2296 1.0002 0.038 Uiso 1 1 calc R
C24 C 1.1242(4) 0.2832(4) 0.9484(3) 0.0234(14) Uani 1 1 d .
C25 C 0.9841(4) 0.4093(4) 0.8981(3) 0.0251(14) Uani 1 1 d .
C26 C 0.9142(5) 0.4670(4) 0.8692(3) 0.0309(15) Uani 1 1 d .
H26 H 0.9250 0.5224 0.8791 0.037 Uiso 1 1 calc R
C27 C 0.8296(5) 0.4431(4) 0.8263(3) 0.0353(17) Uani 1 1 d .
H27 H 0.7823 0.4819 0.8060 0.042 Uiso 1 1 calc R
C28 C 0.8140(5) 0.3625(4) 0.8130(3) 0.0293(15) Uani 1 1 d .
H28 H 0.7540 0.3469 0.7843 0.035 Uiso 1 1 calc R
C29 C 0.9604(6) 0.4702(5) 0.6935(4) 0.065(2) Uani 1 1 d .
H29A H 0.9061 0.4922 0.7110 0.078 Uiso 1 1 calc R
H29B H 0.9281 0.4367 0.6581 0.078 Uiso 1 1 calc R
C30 C 1.1448(4) 0.3664(4) 0.9689(3) 0.0228(14) Uani 1 1 d .
C31 C 1.0757(4) 0.4291(4) 0.9436(3) 0.0240(14) Uani 1 1 d .
C33 C 0.6483(5) 0.1508(5) 0.9864(3) 0.047(2) Uani 1 1 d .
H33A H 0.5855 0.1185 0.9788 0.057 Uiso 1 1 calc R
H33B H 0.6289 0.2081 0.9797 0.057 Uiso 1 1 calc R
C34 C 0.7067(5) 0.1392(5) 1.0509(3) 0.0385(17) Uani 1 1 d .
C35 C 0.6894(6) 0.0709(5) 1.0826(4) 0.050(2) Uani 1 1 d .
H35 H 0.6403 0.0326 1.0635 0.060 Uiso 1 1 calc R
C36 C 0.7751(6) 0.1961(6) 1.0809(4) 0.066(3) Uani 1 1 d .
H36 H 0.7859 0.2441 1.0606 0.080 Uiso 1 1 calc R
C41 C 0.9540(10) 0.0753(9) 0.0448(6) 0.041(4) Uani 0.50 1 d P
H41A H 0.8796 0.0706 0.0371 0.049 Uiso 0.50 1 calc PR
H41B H 0.9829 0.0642 0.0883 0.049 Uiso 0.50 1 calc PR
C42 C 1.0983(6) 0.1188(6) 0.5868(4) 0.060(2) Uani 1 1 d .
H42 H 1.0547 0.1503 0.5566 0.072 Uiso 1 1 calc R
C43 C 1.1237(7) 0.0407(7) 0.5728(5) 0.084(3) Uani 1 1 d .
H43 H 1.0971 0.0191 0.5335 0.101 Uiso 1 1 calc R
C44 C 1.1868(8) -0.0038(7) 0.6159(5) 0.090(2) Uani 1 1 d U
H44 H 1.2018 -0.0577 0.6070 0.108 Uiso 1 1 calc R
C45 C 1.2295(8) 0.0277(6) 0.6726(5) 0.0885(18) Uani 1 1 d U
H45 H 1.2769 -0.0027 0.7016 0.106 Uiso 1 1 calc R
C46 C 1.2015(7) 0.1054(6) 0.6864(4) 0.0795(18) Uani 1 1 d U
H46 H 1.2282 0.1271 0.7257 0.095 Uiso 1 1 calc R
C47 C 0.8279(6) 0.1834(7) 1.1404(4) 0.077(3) Uani 1 1 d U
H47 H 0.8747 0.2226 1.1608 0.093 Uiso 1 1 calc R
C48 C 0.8126(6) 0.1146(7) 1.1695(4) 0.076(3) Uani 1 1 d .
H48 H 0.8506 0.1054 1.2098 0.092 Uiso 1 1 calc R
C49 C 0.7436(7) 0.0587(6) 1.1417(4) 0.070(3) Uani 1 1 d .
H49 H 0.7329 0.0115 1.1629 0.084 Uiso 1 1 calc R
C51 C 0.3779(6) 0.2565(7) 0.8782(4) 0.089(3) Uani 1 1 d .
H51A H 0.3839 0.2969 0.9109 0.107 Uiso 1 1 calc R
H51B H 0.3854 0.2025 0.8971 0.107 Uiso 1 1 calc R
C52 C 1.3352(5) 0.4777(4) 1.0737(3) 0.0404(18) Uani 1 1 d .
H52 H 1.3806 0.4363 1.0917 0.049 Uiso 1 1 calc R
C53 C 1.2468(5) 0.4588(4) 1.0289(3) 0.0318(15) Uani 1 1 d .
C54 C 1.1785(5) 0.5213(4) 1.0025(3) 0.0304(15) Uani 1 1 d .
C55 C 1.2015(5) 0.6018(4) 1.0221(3) 0.0378(17) Uani 1 1 d .
H55 H 1.1568 0.6443 1.0055 0.045 Uiso 1 1 calc R
C56 C 1.3547(5) 0.5554(4) 1.0909(3) 0.0434(19) Uani 1 1 d .
H56 H 1.4141 0.5682 1.1210 0.052 Uiso 1 1 calc R
C57 C 1.2878(6) 0.6176(4) 1.0645(3) 0.0450(19) Uani 1 1 d .
H57 H 1.3036 0.6717 1.0768 0.054 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'
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'
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'
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
N4 Ir1 N1 170.0(2) .
N4 Ir1 C2 94.0(2) .
N1 Ir1 C2 79.3(2) .
N4 Ir1 C1 79.6(2) .
N1 Ir1 C1 92.7(2) .
C2 Ir1 C1 88.2(2) .
N4 Ir1 N3 88.82(18) .
N1 Ir1 N3 98.67(19) .
C2 Ir1 N3 173.2(2) .
C1 Ir1 N3 98.4(2) .
N4 Ir1 N2 95.44(18) .
N1 Ir1 N2 92.64(18) .
C2 Ir1 N2 96.3(2) .
C1 Ir1 N2 173.5(2) .
N3 Ir1 N2 77.23(18) .
C41 Cl3 C41 180.0(7) 3_755
N7 N1 C11 111.3(5) .
N7 N1 Ir1 131.5(4) .
C11 N1 Ir1 116.7(4) .
C21 N2 C16 119.2(5) .
C21 N2 Ir1 126.2(4) .
C16 N2 Ir1 114.6(4) .
C28 N3 C17 117.9(5) .
C28 N3 Ir1 127.5(4) .
C17 N3 Ir1 114.5(4) .
N6 N4 C8 111.7(5) .
N6 N4 Ir1 131.0(4) .
C8 N4 Ir1 117.3(4) .
C9 N5 N6 112.5(5) .
C9 N5 C19 128.2(5) .
N6 N5 C19 119.0(5) .
N4 N6 N5 104.2(5) .
N1 N7 N8 104.5(5) .
C12 N8 N7 112.8(5) .
C12 N8 C33 127.8(6) .
N7 N8 C33 119.4(6) .
C30 N9 C53 117.4(5) .
C31 N10 C54 116.9(5) .
O3 N11 O4 120.3(7) .
O3 N11 O1 119.0(7) .
O4 N11 O1 120.6(6) .
C3 C1 C7 117.5(5) .
C3 C1 Ir1 128.3(4) .
C7 C1 Ir1 114.2(4) .
C15 C2 C10 116.9(5) .
C15 C2 Ir1 127.3(4) .
C10 C2 Ir1 115.8(4) .
C4 C3 C1 120.8(6) .
C4 C3 H3 119.6 .
C1 C3 H3 119.6 .
C5 C4 C3 121.2(6) .
C5 C4 H4 119.4 .
C3 C4 H4 119.4 .
C4 C5 C6 119.5(6) .
C4 C5 H5 120.2 .
C6 C5 H5 120.2 .
C5 C6 C7 119.7(6) .
C5 C6 H6 120.1 .
C7 C6 H6 120.1 .
C6 C7 C1 121.2(6) .
C6 C7 C8 124.6(5) .
C1 C7 C8 114.2(5) .
C9 C8 N4 106.2(5) .
C9 C8 C7 139.1(6) .
N4 C8 C7 114.7(5) .
N5 C9 C8 105.4(5) .
N5 C9 H9 127.3 .
C8 C9 H9 127.3 .
C13 C10 C2 122.6(6) .
C13 C10 C11 124.5(6) .
C2 C10 C11 112.9(5) .
N1 C11 C12 106.3(6) .
N1 C11 C10 115.2(5) .
C12 C11 C10 138.5(6) .
N8 C12 C11 105.1(6) .
N8 C12 H12 127.5 .
C11 C12 H12 127.5 .
C14 C13 C10 118.7(6) .
C14 C13 H13 120.6 .
C10 C13 H13 120.6 .
C13 C14 C18 120.8(6) .
C13 C14 H14 119.6 .
C18 C14 H14 119.6 .
C2 C15 C18 121.0(6) .
C2 C15 H15 119.5 .
C18 C15 H15 119.5 .
N2 C16 C24 121.9(5) .
N2 C16 C17 116.9(5) .
C24 C16 C17 121.2(5) .
N3 C17 C25 122.9(5) .
N3 C17 C16 116.7(5) .
C25 C17 C16 120.3(5) .
C14 C18 C15 120.0(6) .
C14 C18 H18 120.0 .
C15 C18 H18 120.0 .
N5 C19 C20 110.3(6) .
N5 C19 H19A 109.6 .
C20 C19 H19A 109.6 .
N5 C19 H19B 109.6 .
C20 C19 H19B 109.6 .
H19A C19 H19B 108.1 .
C42 C20 C46 119.4(9) .
C42 C20 C19 120.4(8) .
C46 C20 C19 120.1(9) .
N2 C21 C22 121.4(6) .
N2 C21 H21 119.3 .
C22 C21 H21 119.3 .
C23 C22 C21 120.3(6) .
C23 C22 H22 119.8 .
C21 C22 H22 119.8 .
C22 C23 C24 118.7(6) .
C22 C23 H23 120.7 .
C24 C23 H23 120.7 .
C23 C24 C16 118.4(6) .
C23 C24 C30 122.5(5) .
C16 C24 C30 119.1(5) .
C17 C25 C26 117.0(5) .
C17 C25 C31 119.6(5) .
C26 C25 C31 123.4(6) .
C27 C26 C25 119.6(6) .
C27 C26 H26 120.2 .
C25 C26 H26 120.2 .
C28 C27 C26 119.7(6) .
C28 C27 H27 120.1 .
C26 C27 H27 120.1 .
N3 C28 C27 122.9(6) .
N3 C28 H28 118.5 .
C27 C28 H28 118.5 .
Cl1 C29 Cl2 113.1(5) .
Cl1 C29 H29A 109.0 .
Cl2 C29 H29A 109.0 .
Cl1 C29 H29B 109.0 .
Cl2 C29 H29B 109.0 .
H29A C29 H29B 107.8 .
N9 C30 C31 121.5(6) .
N9 C30 C24 118.2(5) .
C31 C30 C24 120.3(5) .
N10 C31 C30 122.0(6) .
N10 C31 C25 118.6(6) .
C30 C31 C25 119.4(5) .
N8 C33 C34 111.5(5) .
N8 C33 H33A 109.3 .
C34 C33 H33A 109.3 .
N8 C33 H33B 109.3 .
C34 C33 H33B 109.3 .
H33A C33 H33B 108.0 .
C36 C34 C35 118.6(7) .
C36 C34 C33 121.8(7) .
C35 C34 C33 119.5(7) .
C49 C35 C34 120.2(8) .
C49 C35 H35 119.9 .
C34 C35 H35 119.9 .
C34 C36 C47 120.4(9) .
C34 C36 H36 119.8 .
C47 C36 H36 119.8 .
Cl4 C41 Cl3 113.3(7) .
Cl4 C41 H41A 108.9 .
Cl3 C41 H41A 108.9 .
Cl4 C41 H41B 108.9 .
Cl3 C41 H41B 108.9 .
H41A C41 H41B 107.7 .
C20 C42 C43 120.8(9) .
C20 C42 H42 119.6 .
C43 C42 H42 119.6 .
C44 C43 C42 119.4(10) .
C44 C43 H43 120.3 .
C42 C43 H43 120.3 .
C43 C44 C45 121.2(10) .
C43 C44 H44 119.4 .
C45 C44 H44 119.4 .
C44 C45 C46 118.7(10) .
C44 C45 H45 120.6 .
C46 C45 H45 120.6 .
C20 C46 C45 120.4(10) .
C20 C46 H46 119.8 .
C45 C46 H46 119.8 .
C48 C47 C36 119.8(9) .
C48 C47 H47 120.1 .
C36 C47 H47 120.1 .
C49 C48 C47 121.1(9) .
C49 C48 H48 119.4 .
C47 C48 H48 119.4 .
C48 C49 C35 119.8(9) .
C48 C49 H49 120.1 .
C35 C49 H49 120.1 .
Cl6 C51 Cl5 112.5(5) .
Cl6 C51 H51A 109.1 .
Cl5 C51 H51A 109.1 .
Cl6 C51 H51B 109.1 .
Cl5 C51 H51B 109.1 .
H51A C51 H51B 107.8 .
C56 C52 C53 119.5(7) .
C56 C52 H52 120.2 .
C53 C52 H52 120.2 .
N9 C53 C52 119.4(6) .
N9 C53 C54 120.7(6) .
C52 C53 C54 119.9(6) .
N10 C54 C55 119.8(6) .
N10 C54 C53 121.5(6) .
C55 C54 C53 118.7(6) .
C57 C55 C54 119.6(7) .
C57 C55 H55 120.2 .
C54 C55 H55 120.2 .
C52 C56 C57 120.8(7) .
C52 C56 H56 119.6 .
C57 C56 H56 119.6 .
C55 C57 C56 121.4(7) .
C55 C57 H57 119.3 .
C56 C57 H57 119.3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 N4 2.000(5) .
Ir1 N1 2.023(5) .
Ir1 C2 2.029(6) .
Ir1 C1 2.049(6) .
Ir1 N3 2.137(5) .
Ir1 N2 2.145(4) .
Cl1 C29 1.728(8) .
Cl2 C29 1.760(9) .
Cl3 C41 1.816(14) 3_755
Cl3 C41 1.816(14) .
Cl4 C41 1.735(15) .
Cl5 C51 1.752(9) .
Cl6 C51 1.727(9) .
N1 N7 1.317(6) .
N1 C11 1.356(7) .
N2 C21 1.328(7) .
N2 C16 1.349(7) .
N3 C28 1.331(7) .
N3 C17 1.362(7) .
N4 N6 1.321(6) .
N4 C8 1.362(7) .
N5 C9 1.344(8) .
N5 N6 1.339(7) .
N5 C19 1.469(7) .
N7 N8 1.335(7) .
N8 C12 1.331(8) .
N8 C33 1.478(8) .
N9 C30 1.325(7) .
N9 C53 1.353(8) .
N10 C31 1.326(7) .
N10 C54 1.350(8) .
N11 O3 1.235(7) .
N11 O4 1.232(8) .
N11 O1 1.237(7) .
C1 C3 1.388(8) .
C1 C7 1.405(8) .
C2 C15 1.389(8) .
C2 C10 1.406(8) .
C3 C4 1.386(8) .
C3 H3 0.9500 .
C4 C5 1.371(9) .
C4 H4 0.9500 .
C5 C6 1.380(9) .
C5 H5 0.9500 .
C6 C7 1.395(8) .
C6 H6 0.9500 .
C7 C8 1.449(8) .
C8 C9 1.362(8) .
C9 H9 0.9500 .
C10 C13 1.387(8) .
C10 C11 1.460(8) .
C11 C12 1.371(8) .
C12 H12 0.9500 .
C13 C14 1.372(9) .
C13 H13 0.9500 .
C14 C18 1.379(9) .
C14 H14 0.9500 .
C15 C18 1.399(9) .
C15 H15 0.9500 .
C16 C24 1.390(8) .
C16 C17 1.449(8) .
C17 C25 1.408(8) .
C18 H18 0.9500 .
C19 C20 1.491(11) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 C42 1.372(11) .
C20 C46 1.374(11) .
C21 C22 1.388(8) .
C21 H21 0.9500 .
C22 C23 1.363(8) .
C22 H22 0.9500 .
C23 C24 1.397(8) .
C23 H23 0.9500 .
C24 C30 1.464(8) .
C25 C26 1.399(8) .
C25 C31 1.454(8) .
C26 C27 1.376(9) .
C26 H26 0.9500 .
C27 C28 1.378(9) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.428(8) .
C33 C34 1.503(9) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C36 1.386(10) .
C34 C35 1.393(10) .
C35 C49 1.384(10) .
C35 H35 0.9500 .
C36 C47 1.386(12) .
C36 H36 0.9500 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 C43 1.398(12) .
C42 H42 0.9500 .
C43 C44 1.357(13) .
C43 H43 0.9500 .
C44 C45 1.382(13) .
C44 H44 0.9500 .
C45 C46 1.404(13) .
C45 H45 0.9500 .
C46 H46 0.9500 .
C47 C48 1.361(13) .
C47 H47 0.9500 .
C48 C49 1.364(12) .
C48 H48 0.9500 .
C49 H49 0.9500 .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C56 1.357(9) .
C52 C53 1.413(9) .
C52 H52 0.9500 .
C53 C54 1.426(9) .
C54 C55 1.421(9) .
C55 C57 1.354(9) .
C55 H55 0.9500 .
C56 C57 1.412(10) .
C56 H56 0.9500 .
C57 H57 0.9500 .
