#------------------------------------------------------------------------------
#$Date: 2023-06-29 10:58:36 +0300 (Thu, 29 Jun 2023) $
#$Revision: 284542 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/17/7131743.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_7131743
loop_
_publ_author_name
'Okayasu, Yoshinori'
'Miyahara, Takuya'
'Shimada, Rintaro'
'Nagai, Yuki'
'Sakamoto, Akira'
'Abe, Jiro'
'Kobayashi, Yoichi'
_publ_section_title
;
 Photochromic dinuclear iridium(III) complexes having phenoxyl-imidazolyl
 radical complex derivatives.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d3cc02208k
_journal_year                    2023
_chemical_formula_sum            'C110 H68 Cl6 Ir2 N8 O4'
_chemical_formula_weight         2162.94
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-03-01 deposited with the CCDC.	2023-06-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.0785(8)
_cell_length_b                   31.5718(8)
_cell_length_c                   22.0025(7)
_cell_measurement_reflns_used    9502
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      30.2392
_cell_measurement_theta_min      2.4222
_cell_volume                     18115.7(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            64523
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.256
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.113
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_description       block
_exptl_crystal_F_000             8224
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.095
_exptl_transmission_factor_max   0.746200
_exptl_transmission_factor_min   0.608400
_refine_diff_density_max         1.347
_refine_diff_density_min         -1.580
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Flack x determined using 3611 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.760
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         7866
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.760
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0806
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_full    0.968
_reflns_Friedel_fraction_max     0.968
_reflns_number_gt                7712
_reflns_number_total             7866
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc02208k2.cif
_cod_data_source_block           mo_220725PIC4Ir2Cl2_0ma_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               7131743
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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
Cl2 Cl 0.5995(2) 0.77845(16) 0.2562(2) 0.0817(8) Uani 0.610(4) 1 d D U P A 1
Cl4 Cl 0.6507(2) 0.77554(16) 0.3709(3) 0.0817(8) Uani 0.610(4) 1 d D U P A 1
Cl3 Cl 0.6410(4) 0.7855(3) 0.3087(4) 0.0817(8) Uani 0.390(4) 1 d D . P A 2
Cl5 Cl 0.5789(4) 0.7490(3) 0.4030(4) 0.0817(8) Uani 0.390(4) 1 d D . P A 2
Ir1 Ir 0.45905(2) 0.55060(2) 0.56964(2) 0.01609(10) Uani 1 1 d . . . . .
O1 O 0.4118(2) 0.58692(18) 0.1406(2) 0.0429(14) Uani 1 1 d . . . . .
C1 C 0.4764(2) 0.61260(18) 0.5696(4) 0.0210(11) Uani 1 1 d . . . . .
N1 N 0.46327(18) 0.5598(2) 0.4768(3) 0.0166(12) Uani 1 1 d . . . . .
Cl1 Cl 0.55147(5) 0.52870(4) 0.57235(8) 0.0186(3) Uani 1 1 d . . . . .
N3 N 0.4443(3) 0.55034(15) 0.6623(3) 0.0187(12) Uani 1 1 d . . . . .
C3 C 0.4967(3) 0.6819(2) 0.6117(3) 0.0302(15) Uani 1 1 d . . . . .
H3 H 0.499870 0.699900 0.646144 0.036 Uiso 1 1 calc R U . . .
N4 N 0.4329(2) 0.55763(18) 0.7605(2) 0.0218(12) Uani 1 1 d . . . . .
C4 C 0.5063(3) 0.6978(2) 0.5536(4) 0.0279(16) Uani 1 1 d . . . . .
H4 H 0.517195 0.726325 0.548725 0.033 Uiso 1 1 calc R U . . .
C9 C 0.5173(3) 0.6462(2) 0.3192(5) 0.0407(17) Uani 1 1 d . . . . .
H9 H 0.544719 0.626540 0.323108 0.049 Uiso 1 1 calc R U . . .
C8 C 0.5195(4) 0.6774(3) 0.2750(5) 0.058(3) Uani 1 1 d . . . . .
H8 H 0.548321 0.678566 0.248742 0.070 Uiso 1 1 calc R U . . .
C7 C 0.4809(4) 0.7067(2) 0.2683(4) 0.041(2) Uani 1 1 d . . . . .
H7 H 0.482908 0.727868 0.237733 0.049 Uiso 1 1 calc R U . . .
C6 C 0.4856(2) 0.63037(19) 0.5112(3) 0.0200(12) Uani 1 1 d . . . . .
C5 C 0.5002(2) 0.6723(2) 0.5032(3) 0.0252(14) Uani 1 1 d . . . . .
H5 H 0.505805 0.683283 0.463522 0.030 Uiso 1 1 calc R U . . .
C49 C 0.4542(2) 0.5683(2) 0.8205(4) 0.0223(13) Uani 1 1 d . . . . .
C40 C 0.3915(2) 0.55405(18) 0.6753(3) 0.0190(12) Uani 1 1 d . . . . .
C15 C 0.4503(3) 0.5411(3) 0.4254(3) 0.0195(13) Uani 1 1 d . . . . .
C42 C 0.4688(3) 0.5536(2) 0.7161(4) 0.0216(17) Uani 1 1 d . . . . .
C45 C 0.6083(3) 0.5641(2) 0.7591(3) 0.0274(15) Uani 1 1 d . . . . .
H45 H 0.642308 0.561310 0.744168 0.033 Uiso 1 1 calc R U . . .
C48 C 0.5111(2) 0.56898(18) 0.8040(3) 0.0196(13) Uani 1 1 d . . . . .
C44 C 0.5689(3) 0.5561(2) 0.7207(3) 0.0238(14) Uani 1 1 d . . . . .
H44 H 0.575081 0.549046 0.679341 0.029 Uiso 1 1 calc R U . . .
C10 C 0.4758(3) 0.6435(2) 0.3573(3) 0.0231(13) Uani 1 1 d . . . . .
C11 C 0.4358(3) 0.6735(2) 0.3521(3) 0.0259(14) Uani 1 1 d . . . . .
H11 H 0.407168 0.672642 0.378766 0.031 Uiso 1 1 calc R U . . .
C12 C 0.4391(3) 0.7047(2) 0.3067(3) 0.0266(16) Uani 1 1 d . . . . .
H12 H 0.412149 0.724773 0.302448 0.032 Uiso 1 1 calc R U . . .
C13 C 0.4703(3) 0.6074(2) 0.3997(3) 0.0228(13) Uani 1 1 d . . . . .
C14 C 0.4753(2) 0.60190(18) 0.4612(3) 0.0191(12) Uani 1 1 d . . . . .
C16 C 0.4265(2) 0.5022(2) 0.4010(2) 0.0194(12) Uani 1 1 d . . . . .
C41 C 0.3847(3) 0.5589(2) 0.7363(3) 0.0234(13) Uani 1 1 d . . . . .
C17 C 0.4130(3) 0.4636(2) 0.4261(3) 0.0239(12) Uani 1 1 d . . . . .
H17 H 0.420260 0.457535 0.467565 0.029 Uiso 1 1 calc R U . . .
C18 C 0.3885(3) 0.4336(2) 0.3893(3) 0.0267(14) Uani 1 1 d . . . . .
H18 H 0.378209 0.407330 0.406295 0.032 Uiso 1 1 calc R U . . .
C47 C 0.5518(3) 0.5788(2) 0.8422(3) 0.0271(14) Uani 1 1 d . . . . .
H47 H 0.545744 0.587002 0.883057 0.033 Uiso 1 1 calc R U . . .
C19 C 0.3791(3) 0.4417(2) 0.3283(4) 0.0286(15) Uani 1 1 d . . . . .
H19 H 0.362745 0.420840 0.304005 0.034 Uiso 1 1 calc R U . . .
C54 C 0.4353(3) 0.6114(2) 0.8403(3) 0.0273(14) Uani 1 1 d . . . . .
H54 H 0.436038 0.633996 0.811724 0.033 Uiso 1 1 calc R U . . .
C43 C 0.5191(3) 0.5586(2) 0.7433(3) 0.0235(14) Uani 1 1 d . . . . .
C52 C 0.4147(3) 0.5860(3) 0.9427(3) 0.0373(17) Uani 1 1 d . . . . .
C53 C 0.4178(3) 0.6191(2) 0.8951(3) 0.0308(15) Uani 1 1 d . . . . .
H53 H 0.406760 0.646982 0.904712 0.037 Uiso 1 1 calc R U . . .
C51 C 0.4285(3) 0.5427(3) 0.9229(3) 0.0341(17) Uani 1 1 d . . . . .
H51 H 0.425800 0.520007 0.951082 0.041 Uiso 1 1 calc R U . . .
C46 C 0.6013(3) 0.5764(2) 0.8200(4) 0.0300(14) Uani 1 1 d . . . . .
H46 H 0.629837 0.582801 0.845211 0.036 Uiso 1 1 calc R U . . .
O2 O 0.3986(3) 0.5934(3) 0.9937(3) 0.0597(19) Uani 1 1 d . . . . .
C2 C 0.4824(3) 0.6399(2) 0.6191(3) 0.0251(14) Uani 1 1 d . . . . .
H2 H 0.476503 0.629380 0.658971 0.030 Uiso 1 1 calc R U . . .
N2 N 0.4542(2) 0.56886(18) 0.3785(3) 0.0214(12) Uani 1 1 d . . . . .
C29 C 0.2744(2) 0.5605(2) 0.5775(3) 0.0256(14) Uani 1 1 d . . . . .
H29 H 0.238039 0.559307 0.580224 0.031 Uiso 1 1 calc R U . . .
C28 C 0.3046(3) 0.5551(2) 0.6281(3) 0.0260(15) Uani 1 1 d . . . . .
H28 H 0.288943 0.550762 0.666598 0.031 Uiso 1 1 calc R U . . .
C27 C 0.3882(2) 0.5792(2) 0.2992(3) 0.0240(13) Uani 1 1 d . . . . .
H27 H 0.363540 0.587911 0.328374 0.029 Uiso 1 1 calc R U . . .
C26 C 0.3817(3) 0.5893(2) 0.2413(3) 0.0264(13) Uani 1 1 d . . . . .
H26 H 0.351134 0.603596 0.229815 0.032 Uiso 1 1 calc R U . . .
C25 C 0.4198(3) 0.5794(2) 0.1938(3) 0.0288(15) Uani 1 1 d . . . . .
C24 C 0.4688(3) 0.5616(3) 0.2153(4) 0.0317(16) Uani 1 1 d . . . . .
H24 H 0.495901 0.557156 0.187081 0.038 Uiso 1 1 calc R U . . .
C23 C 0.4757(3) 0.5515(2) 0.2729(3) 0.0260(15) Uani 1 1 d . . . . .
H23 H 0.508812 0.542375 0.285188 0.031 Uiso 1 1 calc R U . . .
C22 C 0.4345(2) 0.55376(17) 0.3198(4) 0.0214(13) Uani 1 1 d . . . . .
C21 C 0.4164(2) 0.50956(18) 0.3388(3) 0.0217(13) Uani 1 1 d . . . . .
C20 C 0.3932(3) 0.4800(2) 0.3025(3) 0.0256(14) Uani 1 1 d . . . . .
H20 H 0.387037 0.485515 0.260670 0.031 Uiso 1 1 calc R U . . .
C39 C 0.3226(3) 0.5408(3) 0.8187(4) 0.0413(18) Uani 1 1 d . . . . .
H39 H 0.339187 0.514275 0.823975 0.050 Uiso 1 1 calc R U . . .
C38 C 0.2815(4) 0.5522(4) 0.8553(6) 0.065(4) Uani 1 1 d . . . . .
H38 H 0.270555 0.533300 0.886299 0.078 Uiso 1 1 calc R U . . .
C37 C 0.2566(3) 0.5897(3) 0.8478(5) 0.058(3) Uani 1 1 d . . . . .
H37 H 0.228684 0.596831 0.873658 0.069 Uiso 1 1 calc R U . . .
C36 C 0.2718(4) 0.6170(3) 0.8030(4) 0.054(2) Uani 1 1 d . . . . .
H36 H 0.254350 0.643136 0.797143 0.065 Uiso 1 1 calc R U . . .
C35 C 0.3131(3) 0.6061(3) 0.7660(4) 0.0414(18) Uani 1 1 d . . . . .
H35 H 0.323464 0.624884 0.734620 0.050 Uiso 1 1 calc R U . . .
C34 C 0.3390(2) 0.5691(2) 0.7740(3) 0.0268(14) Uani 1 1 d . . . . .
C33 C 0.3576(3) 0.55580(19) 0.6237(3) 0.0195(13) Uani 1 1 d . . . . .
C32 C 0.3830(2) 0.56057(18) 0.5670(4) 0.0197(11) Uani 1 1 d . . . . .
C31 C 0.3511(3) 0.5679(2) 0.5164(3) 0.0214(13) Uani 1 1 d . . . . .
H31 H 0.366187 0.572871 0.477754 0.026 Uiso 1 1 calc R U . . .
C30 C 0.2990(3) 0.5681(2) 0.5215(4) 0.0285(16) Uani 1 1 d . . . . .
H30 H 0.278756 0.573351 0.486450 0.034 Uiso 1 1 calc R U . . .
C55 C 0.6096(6) 0.7451(4) 0.3232(7) 0.085(3) Uani 1 1 d . . . . .
C50 C 0.4447(3) 0.5345(2) 0.8663(3) 0.0282(14) Uani 1 1 d . . . . .
H50 H 0.450411 0.505879 0.854962 0.034 Uiso 1 1 calc R U . . .
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 C32 94.0(2) . . ?
C1 Ir1 N1 81.4(3) . . ?
C32 Ir1 N1 90.1(3) . . ?
C1 Ir1 N3 92.6(3) . . ?
C32 Ir1 N3 81.1(3) . . ?
N1 Ir1 N3 169.1(2) . . ?
C1 Ir1 Cl1 92.97(15) . . ?
C32 Ir1 Cl1 173.01(16) . . ?
N1 Ir1 Cl1 90.63(14) . . ?
N3 Ir1 Cl1 98.9(2) . . ?
C1 Ir1 Cl1 173.09(16) . 2_665 ?
C32 Ir1 Cl1 92.81(16) . 2_665 ?
N1 Ir1 Cl1 99.7(2) . 2_665 ?
N3 Ir1 Cl1 87.28(14) . 2_665 ?
Cl1 Ir1 Cl1 80.21(4) . 2_665 ?
C2 C1 C6 116.3(5) . . ?
C2 C1 Ir1 128.7(5) . . ?
C6 C1 Ir1 115.0(5) . . ?
C15 N1 C14 105.6(6) . . ?
C15 N1 Ir1 140.5(6) . . ?
C14 N1 Ir1 112.7(5) . . ?
Ir1 Cl1 Ir1 99.72(4) . 2_665 ?
C42 N3 C40 106.2(7) . . ?
C42 N3 Ir1 140.6(6) . . ?
C40 N3 Ir1 112.4(5) . . ?
C2 C3 C4 119.9(6) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C42 N4 C41 110.8(6) . . ?
C42 N4 C49 114.0(6) . . ?
C41 N4 C49 133.7(6) . . ?
C5 C4 C3 120.4(6) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C10 C9 C8 120.3(7) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C7 C8 C9 121.7(8) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C7 C12 118.8(7) . . ?
C8 C7 H7 120.6 . . ?
C12 C7 H7 120.6 . . ?
C5 C6 C1 122.4(6) . . ?
C5 C6 C14 123.1(6) . . ?
C1 C6 C14 114.3(5) . . ?
C4 C5 C6 119.1(6) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
N4 C49 C50 112.4(6) . . ?
N4 C49 C54 109.9(5) . . ?
C50 C49 C54 113.3(6) . . ?
N4 C49 C48 99.0(5) . . ?
C50 C49 C48 109.4(5) . . ?
C54 C49 C48 111.9(5) . . ?
C41 C40 N3 109.6(6) . . ?
C41 C40 C33 133.9(6) . . ?
N3 C40 C33 116.2(6) . . ?
N1 C15 N2 110.2(8) . . ?
N1 C15 C16 142.2(7) . . ?
N2 C15 C16 106.9(6) . . ?
N3 C42 N4 108.1(7) . . ?
N3 C42 C43 143.1(9) . . ?
N4 C42 C43 108.4(7) . . ?
C44 C45 C46 123.2(7) . . ?
C44 C45 H45 118.4 . . ?
C46 C45 H45 118.4 . . ?
C47 C48 C43 121.3(6) . . ?
C47 C48 C49 127.0(6) . . ?
C43 C48 C49 111.7(6) . . ?
C45 C44 C43 118.3(7) . . ?
C45 C44 H44 120.9 . . ?
C43 C44 H44 120.9 . . ?
C9 C10 C11 119.4(6) . . ?
C9 C10 C13 120.6(6) . . ?
C11 C10 C13 119.7(6) . . ?
C12 C11 C10 118.9(6) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C7 C12 C11 121.0(6) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
N2 C13 C14 104.6(5) . . ?
N2 C13 C10 119.9(6) . . ?
C14 C13 C10 135.4(6) . . ?
C13 C14 N1 109.9(6) . . ?
C13 C14 C6 133.6(6) . . ?
N1 C14 C6 116.2(5) . . ?
C17 C16 C21 119.0(6) . . ?
C17 C16 C15 133.9(5) . . ?
C21 C16 C15 107.0(6) . . ?
C40 C41 N4 105.3(6) . . ?
C40 C41 C34 132.6(6) . . ?
N4 C41 C34 121.7(6) . . ?
C16 C17 C18 118.6(6) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C19 C18 C17 121.1(7) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C46 C47 C48 119.2(7) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 H47 120.4 . . ?
C20 C19 C18 120.7(7) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C53 C54 C49 122.9(7) . . ?
C53 C54 H54 118.5 . . ?
C49 C54 H54 118.5 . . ?
C48 C43 C44 119.7(7) . . ?
C48 C43 C42 106.7(7) . . ?
C44 C43 C42 133.6(7) . . ?
O2 C52 C53 122.2(8) . . ?
O2 C52 C51 122.1(8) . . ?
C53 C52 C51 115.4(6) . . ?
C54 C53 C52 122.6(6) . . ?
C54 C53 H53 118.7 . . ?
C52 C53 H53 118.7 . . ?
C50 C51 C52 121.9(7) . . ?
C50 C51 H51 119.0 . . ?
C52 C51 H51 119.0 . . ?
C47 C46 C45 118.2(6) . . ?
C47 C46 H46 120.9 . . ?
C45 C46 H46 120.9 . . ?
C3 C2 C1 121.9(6) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C15 N2 C13 109.7(6) . . ?
C15 N2 C22 115.7(6) . . ?
C13 N2 C22 134.0(6) . . ?
C28 C29 C30 117.9(6) . . ?
C28 C29 H29 121.1 . . ?
C30 C29 H29 121.1 . . ?
C29 C28 C33 120.9(7) . . ?
C29 C28 H28 119.6 . . ?
C33 C28 H28 119.6 . . ?
C26 C27 C22 121.1(6) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
C27 C26 C25 122.9(6) . . ?
C27 C26 H26 118.6 . . ?
C25 C26 H26 118.6 . . ?
O1 C25 C26 121.7(7) . . ?
O1 C25 C24 122.3(7) . . ?
C26 C25 C24 116.0(6) . . ?
C23 C24 C25 121.2(7) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C24 C23 C22 123.8(8) . . ?
C24 C23 H23 118.1 . . ?
C22 C23 H23 118.1 . . ?
N2 C22 C23 111.9(6) . . ?
N2 C22 C27 111.6(5) . . ?
C23 C22 C27 113.0(6) . . ?
N2 C22 C21 99.5(5) . . ?
C23 C22 C21 111.6(5) . . ?
C27 C22 C21 108.5(5) . . ?
C20 C21 C16 122.3(6) . . ?
C20 C21 C22 126.8(6) . . ?
C16 C21 C22 110.9(5) . . ?
C21 C20 C19 118.2(6) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
C38 C39 C34 118.7(9) . . ?
C38 C39 H39 120.7 . . ?
C34 C39 H39 120.7 . . ?
C37 C38 C39 121.7(11) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C38 C37 C36 119.8(8) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C37 C36 C35 119.2(9) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C34 C35 C36 121.4(8) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C35 C34 C39 119.2(7) . . ?
C35 C34 C41 120.8(7) . . ?
C39 C34 C41 120.0(7) . . ?
C28 C33 C32 121.9(6) . . ?
C28 C33 C40 123.8(6) . . ?
C32 C33 C40 114.2(6) . . ?
C31 C32 C33 115.8(5) . . ?
C31 C32 Ir1 129.2(5) . . ?
C33 C32 Ir1 114.8(5) . . ?
C30 C31 C32 121.6(6) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C31 C30 C29 121.8(6) . . ?
C31 C30 H30 119.1 . . ?
C29 C30 H30 119.1 . . ?
Cl4 C55 Cl2 104.6(7) . . ?
Cl3 C55 Cl5 110.7(9) . . ?
C51 C50 C49 123.0(7) . . ?
C51 C50 H50 118.5 . . ?
C49 C50 H50 118.5 . . ?
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
Cl2 C55 1.831(15) . ?
Cl4 C55 1.783(16) . ?
Cl3 C55 1.547(17) . ?
Cl5 C55 1.934(18) . ?
Ir1 C1 2.009(6) . ?
Ir1 C32 2.008(6) . ?
Ir1 N1 2.066(7) . ?
Ir1 N3 2.074(7) . ?
Ir1 Cl1 2.5083(13) . ?
Ir1 Cl1 2.5193(13) 2_665 ?
O1 C25 1.213(8) . ?
C1 C2 1.398(10) . ?
C1 C6 1.423(10) . ?
N1 C15 1.320(12) . ?
N1 C14 1.409(9) . ?
N3 C42 1.349(12) . ?
N3 C40 1.411(9) . ?
C3 C2 1.388(10) . ?
C3 C4 1.396(11) . ?
C3 H3 0.9500 . ?
N4 C42 1.361(11) . ?
N4 C41 1.365(9) . ?
N4 C49 1.471(9) . ?
C4 C5 1.380(10) . ?
C4 H4 0.9500 . ?
C9 C10 1.373(10) . ?
C9 C8 1.384(11) . ?
C9 H9 0.9500 . ?
C8 C7 1.375(13) . ?
C8 H8 0.9500 . ?
C7 C12 1.381(11) . ?
C7 H7 0.9500 . ?
C6 C5 1.389(9) . ?
C6 C14 1.446(9) . ?
C5 H5 0.9500 . ?
C49 C50 1.488(10) . ?
C49 C54 1.513(9) . ?
C49 C48 1.529(9) . ?
C40 C41 1.361(10) . ?
C40 C33 1.440(10) . ?
C15 N2 1.358(10) . ?
C15 C16 1.478(11) . ?
C42 C43 1.450(11) . ?
C45 C44 1.354(11) . ?
C45 C46 1.407(11) . ?
C45 H45 0.9500 . ?
C48 C47 1.389(9) . ?
C48 C43 1.391(9) . ?
C44 C43 1.393(11) . ?
C44 H44 0.9500 . ?
C10 C11 1.414(9) . ?
C10 C13 1.479(9) . ?
C11 C12 1.404(9) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 N2 1.371(9) . ?
C13 C14 1.370(9) . ?
C16 C17 1.383(9) . ?
C16 C21 1.414(8) . ?
C41 C34 1.489(9) . ?
C17 C18 1.400(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(11) . ?
C18 H18 0.9500 . ?
C47 C46 1.381(11) . ?
C47 H47 0.9500 . ?
C19 C20 1.383(10) . ?
C19 H19 0.9500 . ?
C54 C53 1.312(10) . ?
C54 H54 0.9500 . ?
C52 O2 1.219(9) . ?
C52 C53 1.482(11) . ?
C52 C51 1.480(11) . ?
C53 H53 0.9500 . ?
C51 C50 1.339(11) . ?
C51 H51 0.9500 . ?
C46 H46 0.9500 . ?
C2 H2 0.9500 . ?
N2 C22 1.468(9) . ?
C29 C28 1.375(11) . ?
C29 C30 1.409(11) . ?
C29 H29 0.9500 . ?
C28 C33 1.386(10) . ?
C28 H28 0.9500 . ?
C27 C26 1.326(9) . ?
C27 C22 1.518(9) . ?
C27 H27 0.9500 . ?
C26 C25 1.475(10) . ?
C26 H26 0.9500 . ?
C25 C24 1.474(11) . ?
C24 C23 1.318(11) . ?
C24 H24 0.9500 . ?
C23 C22 1.492(11) . ?
C23 H23 0.9500 . ?
C22 C21 1.531(8) . ?
C21 C20 1.370(9) . ?
C20 H20 0.9500 . ?
C39 C38 1.386(12) . ?
C39 C34 1.397(12) . ?
C39 H39 0.9500 . ?
C38 C37 1.361(17) . ?
C38 H38 0.9500 . ?
C37 C36 1.371(15) . ?
C37 H37 0.9500 . ?
C36 C35 1.394(12) . ?
C36 H36 0.9500 . ?
C35 C34 1.359(11) . ?
C35 H35 0.9500 . ?
C33 C32 1.420(10) . ?
C32 C31 1.412(10) . ?
C31 C30 1.362(10) . ?
C31 H31 0.9500 . ?
C30 H30 0.9500 . ?
C50 H50 0.9500 . ?
