#------------------------------------------------------------------------------
#$Date: 2025-03-07 18:30:27 +0200 (Fri, 07 Mar 2025) $
#$Revision: 298328 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/28/7712833.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_7712833
loop_
_publ_author_name
'Tatarin, Sergei V.'
'Smirnov, Daniil E.'
'Taydakov, Ilya V.'
'Metlin, Mikhail T.'
'Emets, Victor'
'Bezzubov, Stanislav'
_publ_section_title
;
 Tailoring the π-system of benzimidazole ligands towards stable
 light-harvesting cyclometalated iridium(III) complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00200D
_journal_year                    2023
_chemical_formula_moiety         'C92 H60 Cl2 Ir2 N8, C H2 Cl2'
_chemical_formula_sum            'C93 H62 Cl4 Ir2 N8'
_chemical_formula_weight         1817.70
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-12-21
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2022-12-21 deposited with the CCDC.	2023-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.499(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.3752(9)
_cell_length_b                   17.3873(7)
_cell_length_c                   27.6519(11)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.56
_cell_measurement_theta_min      2.24
_cell_volume                     8737.6(7)
_computing_cell_refinement       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker AXS, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'Bruker PHOTON III CMOS'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS sensor'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0561
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            77403
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.048
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         2.086
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\mS microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.213
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4146
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1467 before and 0.0710 after correction.
The Ratio of minimum to maximum transmission is 0.5557.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       plate
_exptl_crystal_F_000             3592
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CH2Cl2'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.957
_refine_diff_density_min         -1.652
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         15431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0504
_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)+(0.0533P)²+42.6819P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1218
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12382
_reflns_number_total             15431
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00200d2.cif
_cod_data_source_block           st223
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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 

2025-03-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         908.85
_cod_original_formula_moiety         '0.5(C92 H60 Cl2 Ir2 N8), 0.5(C H2 Cl2)'
_cod_original_formula_units_Z            8
_cod_original_formula_sum        'C46.50 H31 Cl2 Ir N4'
_cod_database_code               7712833
_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.
;
_shelx_estimated_absorpt_t_max   0.939
_shelx_estimated_absorpt_t_min   0.699
_computing.bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C034(H03A,H03B)
2.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00O(H00O), C2(H2), C8(H8), C00V(H00V), C22(H22), C25(H25),
 C45(H45), C016(H016), C6(H6), C01B(H01B), C01D(H01D), C37(H37), C19(H19),
 C01I(H01I), C3(H3), C13(H13), C21(H21), C31(H31), C40(H40), C7(H7), C36(H36),
 C20(H20), C39(H39), C01W(H01W), C01Y(H01Y), C021(H021), C022(H022), C023(H023),
  C024(H024), C025(H025), C026(H026), C027(H027), C42(H42), C02A(H02A),
 C17(H17), C4(H4), C26(H26), C38(H38), C14(H14), C02I(H02I), C44(H44),
 C02K(H02K), C29(H29), C27(H27), C43(H43), C02P(H02P), C02Q(H02Q), C02R(H02R),
 C02S(H02S), C16(H16), C02U(H02U), C02V(H02V), C30(H30), C15(H15), C02Z(H02Z),
 C030(H030), C032(H032), C033(H033), C035(H035)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.44933(2) 0.46060(2) 0.31273(2) 0.02258(8) Uani 1 1 d . . . . .
Ir2 Ir 0.55709(2) 0.27349(2) 0.33294(2) 0.02616(9) Uani 1 1 d . . . . .
Cl2 Cl 0.49564(9) 0.35477(9) 0.26407(6) 0.0269(4) Uani 1 1 d . . . . .
Cl1 Cl 0.50694(9) 0.37622(9) 0.38187(6) 0.0262(4) Uani 1 1 d . . . . .
Cl05 Cl 0.59362(14) -0.02764(17) 0.38530(10) 0.0698(7) Uani 1 1 d . . . . .
Cl06 Cl 0.75195(15) -0.04010(19) 0.38969(10) 0.0773(8) Uani 1 1 d . . . . .
N007 N 0.6516(3) 0.3309(3) 0.3262(2) 0.0278(13) Uani 1 1 d . . . . .
N1 N 0.5474(3) 0.5169(3) 0.3253(2) 0.0233(12) Uani 1 1 d . . . . .
N3 N 0.3518(3) 0.4029(3) 0.2995(2) 0.0265(13) Uani 1 1 d . . . . .
N4 N 0.2502(3) 0.3518(3) 0.2584(2) 0.0302(14) Uani 1 1 d . . . . .
N00B N 0.4650(3) 0.2144(3) 0.3444(2) 0.0308(14) Uani 1 1 d . . . . .
N2 N 0.6400(3) 0.5832(3) 0.3666(2) 0.0308(14) Uani 1 1 d . . . . .
N00D N 0.3897(3) 0.1538(3) 0.3872(2) 0.0306(14) Uani 1 1 d . . . . .
C1 C 0.4082(4) 0.5364(4) 0.3571(3) 0.0271(15) Uani 1 1 d . . . . .
C11 C 0.5714(4) 0.5516(4) 0.3673(3) 0.0285(16) Uani 1 1 d . . . . .
C00G C 0.3877(4) 0.1954(4) 0.2610(3) 0.0310(17) Uani 1 1 d . . . . .
H00G H 0.419122 0.221622 0.242123 0.037 Uiso 1 1 calc R U . . .
C34 C 0.3142(4) 0.3941(4) 0.2559(3) 0.0277(16) Uani 1 1 d . . . . .
C10 C 0.4526(4) 0.5628(4) 0.4012(3) 0.0283(16) Uani 1 1 d . . . . .
C24 C 0.4162(4) 0.5267(4) 0.2536(3) 0.0285(16) Uani 1 1 d . . . . .
N00K N 0.7547(3) 0.3555(3) 0.2963(2) 0.0348(15) Uani 1 1 d . . . . .
C9 C 0.5317(4) 0.5585(4) 0.4094(3) 0.0292(16) Uani 1 1 d . . . . .
C00M C 0.4053(4) 0.1898(4) 0.3117(3) 0.0245(15) Uani 1 1 d . . . . .
C33 C 0.3753(4) 0.4938(4) 0.2102(3) 0.0317(17) Uani 1 1 d . . . . .
C00O C 0.2757(4) 0.1232(4) 0.2671(3) 0.0378(19) Uani 1 1 d . . . . .
H00O H 0.231439 0.101005 0.250933 0.045 Uiso 1 1 calc R U . . .
C00P C 0.3573(4) 0.1512(4) 0.3385(3) 0.0265(15) Uani 1 1 d . . . . .
C00Q C 0.6985(4) 0.3707(4) 0.3620(3) 0.0280(16) Uani 1 1 d . . . . .
C00R C 0.6127(4) 0.2186(4) 0.3918(3) 0.0335(17) Uani 1 1 d . . . . .
C2 C 0.3343(4) 0.5550(4) 0.3516(3) 0.0277(16) Uani 1 1 d . . . . .
H2 H 0.304149 0.541645 0.321812 0.033 Uiso 1 1 calc R U . . .
C46 C 0.3122(4) 0.3674(4) 0.3327(3) 0.0288(16) Uani 1 1 d . . . . .
C8 C 0.5691(4) 0.5701(4) 0.4558(3) 0.0346(18) Uani 1 1 d . . . . .
H8 H 0.621025 0.563785 0.461530 0.042 Uiso 1 1 calc R U . . .
C00V C 0.6914(4) 0.3900(4) 0.4100(3) 0.0347(18) Uani 1 1 d . . . . .
H00V H 0.646611 0.381525 0.422431 0.042 Uiso 1 1 calc R U . . .
C00W C 0.6861(4) 0.3232(4) 0.2872(3) 0.0308(17) Uani 1 1 d . . . . .
C22 C 0.6044(4) 0.5018(4) 0.2477(3) 0.0316(17) Uani 1 1 d . . . . .
H22 H 0.565140 0.473760 0.229575 0.038 Uiso 1 1 calc R U . . .
C00Y C 0.6142(4) 0.2174(4) 0.2424(3) 0.0355(18) Uani 1 1 d . . . . .
C32 C 0.3326(4) 0.4251(4) 0.2101(3) 0.0313(17) Uani 1 1 d . . . . .
C5 C 0.4165(4) 0.5928(4) 0.4401(3) 0.0300(16) Uani 1 1 d . . . . .
C18 C 0.6598(4) 0.5655(4) 0.3216(3) 0.0285(16) Uani 1 1 d . . . . .
C012 C 0.5816(4) 0.1946(4) 0.2841(3) 0.0308(17) Uani 1 1 d . . . . .
C25 C 0.4420(4) 0.6000(4) 0.2502(3) 0.0325(17) Uani 1 1 d . . . . .
H25 H 0.463550 0.625450 0.279196 0.039 Uiso 1 1 calc R U . . .
C45 C 0.3259(4) 0.3625(4) 0.3835(3) 0.0330(17) Uani 1 1 d . . . . .
H45 H 0.368943 0.384534 0.401495 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6024(3) 0.5252(3) 0.2958(3) 0.0249(16) Uani 1 1 d . . . . .
C016 C 0.3234(4) 0.1619(4) 0.2392(3) 0.0328(17) Uani 1 1 d . . . . .
H016 H 0.310530 0.164802 0.204643 0.039 Uiso 1 1 calc R U . . .
C41 C 0.2489(4) 0.3350(4) 0.3068(3) 0.0290(16) Uani 1 1 d . . . . .
C018 C 0.4542(4) 0.1938(4) 0.3887(3) 0.0315(17) Uani 1 1 d . . . . .
C6 C 0.4601(5) 0.6052(4) 0.4865(3) 0.0387(19) Uani 1 1 d . . . . .
H6 H 0.437289 0.624243 0.512766 0.046 Uiso 1 1 calc R U . . .
C12 C 0.6760(4) 0.6418(4) 0.3989(3) 0.0371(18) Uani 1 1 d . . . . .
C01B C 0.7516(4) 0.4218(5) 0.4389(3) 0.045(2) Uani 1 1 d . . . . .
H01B H 0.748538 0.435042 0.471883 0.054 Uiso 1 1 calc R U . . .
C01C C 0.6592(4) 0.2845(4) 0.2416(3) 0.0355(18) Uani 1 1 d . . . . .
C01D C 0.2924(4) 0.1172(4) 0.3162(3) 0.0331(17) Uani 1 1 d . . . . .
H01D H 0.260918 0.090747 0.334894 0.040 Uiso 1 1 calc R U . . .
C01E C 0.6018(4) 0.1723(5) 0.1981(3) 0.0402(19) Uani 1 1 d . . . . .
C37 C 0.0872(4) 0.4172(4) 0.1731(3) 0.0402(19) Uani 1 1 d . . . . .
H37 H 0.062153 0.463699 0.163208 0.048 Uiso 1 1 calc R U . . .
C01G C 0.7635(4) 0.3850(4) 0.3434(3) 0.0326(17) Uani 1 1 d . . . . .
C19 C 0.7225(4) 0.5854(4) 0.3011(3) 0.0345(18) Uani 1 1 d . . . . .
H19 H 0.761349 0.614364 0.318953 0.041 Uiso 1 1 calc R U . . .
C01I C 0.5527(4) 0.1204(4) 0.2831(3) 0.041(2) Uani 1 1 d . . . . .
H01I H 0.536530 0.100393 0.311701 0.049 Uiso 1 1 calc R U . . .
C3 C 0.3021(4) 0.5923(4) 0.3876(3) 0.0350(18) Uani 1 1 d . . . . .
H3 H 0.251696 0.606376 0.381094 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6413(5) 0.7135(4) 0.4013(3) 0.042(2) Uani 1 1 d . . . . .
H13 H 0.595039 0.723819 0.382136 0.050 Uiso 1 1 calc R U . . .
C21 C 0.6669(4) 0.5217(4) 0.2278(3) 0.0361(18) Uani 1 1 d . . . . .
H21 H 0.670048 0.507835 0.194972 0.043 Uiso 1 1 calc R U . . .
C31 C 0.3037(4) 0.3897(5) 0.1658(3) 0.0382(19) Uani 1 1 d . . . . .
H31 H 0.278445 0.342052 0.166160 0.046 Uiso 1 1 calc R U . . .
C35 C 0.1848(4) 0.3488(4) 0.2225(3) 0.0283(16) Uani 1 1 d . . . . .
C28 C 0.3763(4) 0.5301(5) 0.1640(3) 0.0365(18) Uani 1 1 d . . . . .
C40 C 0.1585(4) 0.2786(4) 0.2023(3) 0.0407(19) Uani 1 1 d . . . . .
H40 H 0.181201 0.231302 0.213092 0.049 Uiso 1 1 calc R U . . .
C7 C 0.5331(4) 0.5906(4) 0.4942(3) 0.0375(19) Uani 1 1 d . . . . .
H7 H 0.559818 0.594433 0.526213 0.045 Uiso 1 1 calc R U . . .
C36 C 0.1490(4) 0.4181(4) 0.2090(3) 0.0366(18) Uani 1 1 d . . . . .
H36 H 0.166447 0.465041 0.224055 0.044 Uiso 1 1 calc R U . . .
C20 C 0.7252(4) 0.5616(4) 0.2548(3) 0.0366(19) Uani 1 1 d . . . . .
H20 H 0.767810 0.572277 0.240270 0.044 Uiso 1 1 calc R U . . .
C39 C 0.0978(4) 0.2807(5) 0.1657(3) 0.043(2) Uani 1 1 d . . . . .
H39 H 0.080306 0.234269 0.149944 0.051 Uiso 1 1 calc R U . . .
C01W C 0.8184(5) 0.4350(5) 0.4196(4) 0.050(2) Uani 1 1 d . . . . .
H01W H 0.859188 0.456553 0.440248 0.061 Uiso 1 1 calc R U . . .
C01X C 0.6270(5) 0.2017(4) 0.4824(3) 0.041(2) Uani 1 1 d . . . . .
C01Y C 0.6815(4) 0.3087(5) 0.1988(3) 0.042(2) Uani 1 1 d . . . . .
H01Y H 0.709874 0.354334 0.198831 0.051 Uiso 1 1 calc R U . . .
C01Z C 0.5798(4) 0.2094(4) 0.4357(3) 0.0381(19) Uani 1 1 d . . . . .
C021 C 0.6869(4) 0.2035(4) 0.3958(3) 0.040(2) Uani 1 1 d . . . . .
H021 H 0.709430 0.203055 0.366958 0.049 Uiso 1 1 calc R U . . .
C022 C 0.5468(5) 0.0749(5) 0.2415(4) 0.052(2) Uani 1 1 d . . . . .
H022 H 0.527614 0.024332 0.242526 0.063 Uiso 1 1 calc R U . . .
C023 C 0.6635(4) 0.2684(5) 0.1558(3) 0.048(2) Uani 1 1 d . . . . .
H023 H 0.677836 0.287614 0.126419 0.058 Uiso 1 1 calc R U . . .
C024 C 0.6254(4) 0.2010(5) 0.1551(3) 0.049(2) Uani 1 1 d . . . . .
H024 H 0.614540 0.172933 0.125412 0.059 Uiso 1 1 calc R U . . .
C025 C 0.8604(4) 0.3888(5) 0.2560(3) 0.047(2) Uani 1 1 d . . . . .
H025 H 0.849010 0.441836 0.258340 0.057 Uiso 1 1 calc R U . . .
C026 C 0.8339(4) 0.2566(5) 0.2698(3) 0.0404(19) Uani 1 1 d . . . . .
H026 H 0.803477 0.219157 0.281928 0.048 Uiso 1 1 calc R U . . .
C027 C 0.8254(4) 0.4177(4) 0.3722(3) 0.044(2) Uani 1 1 d . . . . .
H027 H 0.869805 0.427269 0.359436 0.052 Uiso 1 1 calc R U . . .
C028 C 0.3673(5) 0.1035(4) 0.4236(3) 0.041(2) Uani 1 1 d . . . . .
C42 C 0.1977(4) 0.2969(4) 0.3302(3) 0.0369(18) Uani 1 1 d . . . . .
H42 H 0.154647 0.274516 0.312463 0.044 Uiso 1 1 calc R U . . .
C02A C 0.5678(4) 0.1008(5) 0.1992(4) 0.047(2) Uani 1 1 d . . . . .
H02A H 0.559312 0.070183 0.170457 0.056 Uiso 1 1 calc R U . . .
C02B C 0.5026(4) 0.2078(4) 0.4346(3) 0.0384(19) Uani 1 1 d . . . . .
C17 C 0.7438(4) 0.6278(5) 0.4244(3) 0.043(2) Uani 1 1 d . . . . .
H17 H 0.767548 0.579923 0.421049 0.052 Uiso 1 1 calc R U . . .
C4 C 0.3414(4) 0.6087(4) 0.4314(3) 0.0383(19) Uani 1 1 d . . . . .
H4 H 0.317881 0.631075 0.456376 0.046 Uiso 1 1 calc R U . . .
C26 C 0.4381(4) 0.6394(4) 0.2051(3) 0.0382(19) Uani 1 1 d . . . . .
H26 H 0.456216 0.690439 0.204336 0.046 Uiso 1 1 calc R U . . .
C38 C 0.0629(4) 0.3482(5) 0.1522(3) 0.045(2) Uani 1 1 d . . . . .
H38 H 0.020785 0.347701 0.127664 0.054 Uiso 1 1 calc R U . . .
C02G C 0.8167(4) 0.3325(4) 0.2729(3) 0.0357(18) Uani 1 1 d . . . . .
C14 C 0.6763(5) 0.7682(5) 0.4324(3) 0.048(2) Uani 1 1 d . . . . .
H14 H 0.653516 0.816622 0.435452 0.058 Uiso 1 1 calc R U . . .
C02I C 0.8935(4) 0.2332(5) 0.2499(4) 0.052(2) Uani 1 1 d . . . . .
H02I H 0.904815 0.180090 0.248203 0.062 Uiso 1 1 calc R U . . .
C44 C 0.2755(4) 0.3251(5) 0.4068(3) 0.044(2) Uani 1 1 d . . . . .
H44 H 0.283541 0.321042 0.441457 0.053 Uiso 1 1 calc R U . . .
C02K C 0.4739(5) 0.2121(4) 0.4785(3) 0.043(2) Uani 1 1 d . . . . .
H02K H 0.422114 0.214501 0.477793 0.051 Uiso 1 1 calc R U . . .
C29 C 0.3454(4) 0.4925(6) 0.1205(3) 0.046(2) Uani 1 1 d . . . . .
H29 H 0.348637 0.516316 0.090002 0.056 Uiso 1 1 calc R U . . .
C27 C 0.4084(4) 0.6043(5) 0.1633(3) 0.043(2) Uani 1 1 d . . . . .
H27 H 0.408987 0.629680 0.132905 0.052 Uiso 1 1 calc R U . . .
C43 C 0.2124(5) 0.2930(5) 0.3803(3) 0.047(2) Uani 1 1 d . . . . .
H43 H 0.178367 0.267495 0.397558 0.057 Uiso 1 1 calc R U . . .
C02P C 0.7305(5) 0.1888(5) 0.4410(4) 0.053(2) Uani 1 1 d . . . . .
H02P H 0.780904 0.175765 0.441823 0.064 Uiso 1 1 calc R U . . .
C02Q C 0.2809(6) 0.0643(5) 0.4745(3) 0.055(3) Uani 1 1 d . . . . .
H02Q H 0.235066 0.070671 0.486060 0.065 Uiso 1 1 calc R U . . .
C02R C 0.7022(5) 0.1929(5) 0.4831(4) 0.056(3) Uani 1 1 d . . . . .
H02R H 0.733826 0.189817 0.513482 0.067 Uiso 1 1 calc R U . . .
C02S C 0.3006(5) 0.1145(5) 0.4396(3) 0.047(2) Uani 1 1 d . . . . .
H02S H 0.269001 0.155377 0.427062 0.056 Uiso 1 1 calc R U . . .
C16 C 0.7781(5) 0.6843(6) 0.4553(4) 0.058(3) Uani 1 1 d . . . . .
H16 H 0.825112 0.674883 0.473701 0.070 Uiso 1 1 calc R U . . .
C02U C 0.5933(6) 0.2061(5) 0.5254(3) 0.051(2) Uani 1 1 d . . . . .
H02U H 0.623549 0.204017 0.556313 0.061 Uiso 1 1 calc R U . . .
C02V C 0.9213(5) 0.3648(5) 0.2357(4) 0.055(2) Uani 1 1 d . . . . .
H02V H 0.952334 0.402053 0.224054 0.066 Uiso 1 1 calc R U . . .
C30 C 0.3117(4) 0.4243(6) 0.1211(3) 0.051(2) Uani 1 1 d . . . . .
H30 H 0.293230 0.399430 0.091242 0.061 Uiso 1 1 calc R U . . .
C15 C 0.7444(6) 0.7530(6) 0.4590(3) 0.059(3) Uani 1 1 d . . . . .
H15 H 0.767960 0.791268 0.480328 0.071 Uiso 1 1 calc R U . . .
C02Z C 0.4137(5) 0.0446(5) 0.4412(3) 0.049(2) Uani 1 1 d . . . . .
H02Z H 0.459357 0.037741 0.429585 0.058 Uiso 1 1 calc R U . . .
C030 C 0.5201(6) 0.2131(5) 0.5238(3) 0.054(2) Uani 1 1 d . . . . .
H030 H 0.499680 0.218742 0.553181 0.064 Uiso 1 1 calc R U . . .
C032 C 0.9374(5) 0.2876(5) 0.2322(4) 0.056(2) Uani 1 1 d . . . . .
H032 H 0.978716 0.271993 0.217661 0.067 Uiso 1 1 calc R U . . .
C033 C 0.3271(6) 0.0055(6) 0.4925(3) 0.061(3) Uani 1 1 d . . . . .
H033 H 0.313061 -0.028293 0.516477 0.073 Uiso 1 1 calc R U . . .
C034 C 0.6726(6) 0.0086(5) 0.3646(4) 0.067(3) Uani 1 1 d . . . . .
H03A H 0.666564 0.004411 0.328521 0.081 Uiso 1 1 calc R U . . .
H03B H 0.677949 0.063810 0.373217 0.081 Uiso 1 1 calc R U . . .
C035 C 0.3930(7) -0.0047(5) 0.4762(3) 0.064(3) Uani 1 1 d . . . . .
H035 H 0.424632 -0.045547 0.488732 0.077 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'
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
Cl2 Ir1 Cl1 80.88(5) . . ?
N1 Ir1 Cl2 94.76(16) . . ?
N1 Ir1 Cl1 83.58(15) . . ?
N1 Ir1 N3 179.1(2) . . ?
N3 Ir1 Cl2 84.34(16) . . ?
N3 Ir1 Cl1 96.26(16) . . ?
C1 Ir1 Cl2 173.31(19) . . ?
C1 Ir1 Cl1 94.1(2) . . ?
C1 Ir1 N1 89.1(2) . . ?
C1 Ir1 N3 91.8(2) . . ?
C24 Ir1 Cl2 94.0(2) . . ?
C24 Ir1 Cl1 172.18(19) . . ?
C24 Ir1 N1 91.0(3) . . ?
C24 Ir1 N3 89.0(3) . . ?
C24 Ir1 C1 91.4(3) . . ?
Cl1 Ir2 Cl2 81.22(5) . . ?
N007 Ir2 Cl2 87.04(16) . . ?
N007 Ir2 Cl1 94.99(16) . . ?
N007 Ir2 N00B 176.2(2) . . ?
N00B Ir2 Cl2 96.38(17) . . ?
N00B Ir2 Cl1 83.99(17) . . ?
C00R Ir2 Cl2 173.5(2) . . ?
C00R Ir2 Cl1 94.9(2) . . ?
C00R Ir2 N007 88.2(3) . . ?
C00R Ir2 N00B 88.3(3) . . ?
C012 Ir2 Cl2 89.7(2) . . ?
C012 Ir2 Cl1 169.5(2) . . ?
C012 Ir2 N007 89.7(3) . . ?
C012 Ir2 N00B 91.9(3) . . ?
C012 Ir2 C00R 94.6(3) . . ?
Ir1 Cl2 Ir2 99.04(6) . . ?
Ir2 Cl1 Ir1 98.79(6) . . ?
C00Q N007 Ir2 128.7(5) . . ?
C00W N007 Ir2 122.5(5) . . ?
C00W N007 C00Q 107.7(6) . . ?
C11 N1 Ir1 122.7(4) . . ?
C11 N1 C23 106.9(5) . . ?
C23 N1 Ir1 130.4(5) . . ?
C34 N3 Ir1 123.6(5) . . ?
C34 N3 C46 107.4(6) . . ?
C46 N3 Ir1 129.0(5) . . ?
C34 N4 C35 127.3(6) . . ?
C41 N4 C34 107.3(6) . . ?
C41 N4 C35 122.0(6) . . ?
C00M N00B Ir2 130.5(5) . . ?
C018 N00B Ir2 121.5(5) . . ?
C018 N00B C00M 108.0(6) . . ?
C11 N2 C18 106.7(6) . . ?
C11 N2 C12 127.3(6) . . ?
C18 N2 C12 123.8(6) . . ?
C00P N00D C028 122.1(6) . . ?
C018 N00D C00P 107.0(6) . . ?
C018 N00D C028 128.5(6) . . ?
C10 C1 Ir1 120.4(5) . . ?
C2 C1 Ir1 122.3(5) . . ?
C2 C1 C10 116.4(6) . . ?
N1 C11 N2 110.8(6) . . ?
N1 C11 C9 126.3(6) . . ?
N2 C11 C9 122.9(6) . . ?
C00M C00G H00G 121.0 . . ?
C016 C00G H00G 121.0 . . ?
C016 C00G C00M 117.9(7) . . ?
N3 C34 N4 110.4(6) . . ?
N3 C34 C32 126.8(6) . . ?
N4 C34 C32 122.8(6) . . ?
C1 C10 C9 123.4(6) . . ?
C1 C10 C5 118.8(6) . . ?
C9 C10 C5 117.8(6) . . ?
C33 C24 Ir1 120.5(5) . . ?
C25 C24 Ir1 121.4(6) . . ?
C25 C24 C33 117.2(7) . . ?
C00W N00K C01G 107.6(6) . . ?
C00W N00K C02G 124.6(6) . . ?
C01G N00K C02G 122.1(6) . . ?
C10 C9 C11 119.2(6) . . ?
C8 C9 C11 120.8(7) . . ?
C8 C9 C10 119.5(7) . . ?
N00B C00M C00G 132.8(6) . . ?
N00B C00M C00P 107.7(6) . . ?
C00G C00M C00P 119.5(6) . . ?
C32 C33 C24 123.7(7) . . ?
C32 C33 C28 116.5(7) . . ?
C28 C33 C24 119.8(7) . . ?
C016 C00O H00O 119.5 . . ?
C01D C00O H00O 119.5 . . ?
C01D C00O C016 121.0(7) . . ?
N00D C00P C00M 106.4(6) . . ?
C01D C00P N00D 131.3(7) . . ?
C01D C00P C00M 122.3(7) . . ?
C00V C00Q N007 131.2(6) . . ?
C01G C00Q N007 107.6(6) . . ?
C01G C00Q C00V 121.0(7) . . ?
C01Z C00R Ir2 120.2(5) . . ?
C021 C00R Ir2 122.0(6) . . ?
C021 C00R C01Z 116.4(7) . . ?
C1 C2 H2 118.5 . . ?
C1 C2 C3 122.9(7) . . ?
C3 C2 H2 118.5 . . ?
C45 C46 N3 131.0(6) . . ?
C41 C46 N3 108.5(6) . . ?
C41 C46 C45 120.5(6) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 C9 121.7(7) . . ?
C7 C8 H8 119.2 . . ?
C00Q C00V H00V 121.0 . . ?
C01B C00V C00Q 117.9(7) . . ?
C01B C00V H00V 121.0 . . ?
N007 C00W N00K 110.1(6) . . ?
N007 C00W C01C 127.3(6) . . ?
N00K C00W C01C 122.5(6) . . ?
C23 C22 H22 121.8 . . ?
C21 C22 H22 121.8 . . ?
C21 C22 C23 116.4(7) . . ?
C012 C00Y C01E 119.9(7) . . ?
C01C C00Y C012 123.4(7) . . ?
C01C C00Y C01E 116.7(7) . . ?
C33 C32 C34 120.2(7) . . ?
C31 C32 C34 119.2(7) . . ?
C31 C32 C33 120.5(7) . . ?
C6 C5 C10 117.8(7) . . ?
C4 C5 C10 119.7(7) . . ?
C4 C5 C6 122.5(7) . . ?
N2 C18 C19 130.6(7) . . ?
C23 C18 N2 107.3(6) . . ?
C23 C18 C19 122.1(7) . . ?
C00Y C012 Ir2 120.7(5) . . ?
C01I C012 Ir2 121.3(6) . . ?
C01I C012 C00Y 116.4(7) . . ?
C24 C25 H25 118.7 . . ?
C24 C25 C26 122.7(8) . . ?
C26 C25 H25 118.7 . . ?
C46 C45 H45 121.0 . . ?
C44 C45 C46 118.0(7) . . ?
C44 C45 H45 121.0 . . ?
C22 C23 N1 130.5(6) . . ?
C18 C23 N1 108.4(6) . . ?
C18 C23 C22 121.1(6) . . ?
C00G C016 C00O 121.5(7) . . ?
C00G C016 H016 119.3 . . ?
C00O C016 H016 119.3 . . ?
N4 C41 C46 106.4(6) . . ?
N4 C41 C42 131.9(7) . . ?
C42 C41 C46 121.7(7) . . ?
N00B C018 N00D 110.9(6) . . ?
N00B C018 C02B 127.3(7) . . ?
N00D C018 C02B 121.8(7) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.7(7) . . ?
C7 C6 H6 119.1 . . ?
C13 C12 N2 118.9(7) . . ?
C17 C12 N2 119.5(7) . . ?
C17 C12 C13 121.5(7) . . ?
C00V C01B H01B 119.8 . . ?
C00V C01B C01W 120.4(8) . . ?
C01W C01B H01B 119.8 . . ?
C00Y C01C C00W 119.3(7) . . ?
C01Y C01C C00W 120.0(7) . . ?
C01Y C01C C00Y 120.5(8) . . ?
C00O C01D C00P 117.7(7) . . ?
C00O C01D H01D 121.2 . . ?
C00P C01D H01D 121.2 . . ?
C024 C01E C00Y 119.4(8) . . ?
C02A C01E C00Y 118.8(8) . . ?
C02A C01E C024 121.8(8) . . ?
C36 C37 H37 120.4 . . ?
C38 C37 H37 120.4 . . ?
C38 C37 C36 119.3(7) . . ?
N00K C01G C00Q 107.0(6) . . ?
N00K C01G C027 130.7(7) . . ?
C00Q C01G C027 122.0(7) . . ?
C18 C19 H19 121.5 . . ?
C20 C19 C18 117.0(7) . . ?
C20 C19 H19 121.5 . . ?
C012 C01I H01I 119.1 . . ?
C022 C01I C012 121.7(8) . . ?
C022 C01I H01I 119.1 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(7) . . ?
C4 C3 H3 119.5 . . ?
C12 C13 H13 121.0 . . ?
C14 C13 C12 118.0(8) . . ?
C14 C13 H13 121.0 . . ?
C22 C21 H21 119.1 . . ?
C22 C21 C20 121.8(7) . . ?
C20 C21 H21 119.1 . . ?
C32 C31 H31 119.8 . . ?
C32 C31 C30 120.3(8) . . ?
C30 C31 H31 119.8 . . ?
C40 C35 N4 120.7(6) . . ?
C36 C35 N4 117.6(6) . . ?
C36 C35 C40 121.7(7) . . ?
C29 C28 C33 120.1(7) . . ?
C29 C28 C27 121.7(8) . . ?
C27 C28 C33 118.3(8) . . ?
C35 C40 H40 121.3 . . ?
C39 C40 C35 117.4(7) . . ?
C39 C40 H40 121.3 . . ?
C8 C7 H7 119.8 . . ?
C6 C7 C8 120.5(7) . . ?
C6 C7 H7 119.8 . . ?
C37 C36 C35 118.9(7) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C19 C20 C21 121.6(7) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C40 C39 H39 119.5 . . ?
C38 C39 C40 121.1(7) . . ?
C38 C39 H39 119.5 . . ?
C01B C01W H01W 118.9 . . ?
C027 C01W C01B 122.1(8) . . ?
C027 C01W H01W 118.9 . . ?
C02R C01X C01Z 119.1(8) . . ?
C02R C01X C02U 123.3(8) . . ?
C02U C01X C01Z 117.5(8) . . ?
C01C C01Y H01Y 119.2 . . ?
C01C C01Y C023 121.6(8) . . ?
C023 C01Y H01Y 119.2 . . ?
C00R C01Z C01X 119.3(7) . . ?
C02B C01Z C00R 121.8(7) . . ?
C02B C01Z C01X 118.9(7) . . ?
C00R C021 H021 118.9 . . ?
C00R C021 C02P 122.3(9) . . ?
C02P C021 H021 118.9 . . ?
C01I C022 H022 119.1 . . ?
C02A C022 C01I 121.9(8) . . ?
C02A C022 H022 119.1 . . ?
C01Y C023 H023 119.8 . . ?
C024 C023 C01Y 120.4(9) . . ?
C024 C023 H023 119.8 . . ?
C01E C024 H024 119.6 . . ?
C023 C024 C01E 120.8(9) . . ?
C023 C024 H024 119.6 . . ?
C02G C025 H025 121.2 . . ?
C02V C025 H025 121.2 . . ?
C02V C025 C02G 117.7(8) . . ?
C02G C026 H026 119.3 . . ?
C02I C026 H026 119.3 . . ?
C02I C026 C02G 121.4(8) . . ?
C01G C027 H027 121.7 . . ?
C01W C027 C01G 116.5(7) . . ?
C01W C027 H027 121.7 . . ?
C02S C028 N00D 120.0(7) . . ?
C02Z C028 N00D 118.3(8) . . ?
C02Z C028 C02S 121.7(8) . . ?
C41 C42 H42 121.7 . . ?
C43 C42 C41 116.6(7) . . ?
C43 C42 H42 121.7 . . ?
C01E C02A H02A 120.1 . . ?
C022 C02A C01E 119.9(8) . . ?
C022 C02A H02A 120.1 . . ?
C01Z C02B C018 120.3(7) . . ?
C02K C02B C018 120.4(7) . . ?
C02K C02B C01Z 119.0(8) . . ?
C12 C17 H17 120.4 . . ?
C12 C17 C16 119.2(8) . . ?
C16 C17 H17 120.4 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 119.9(7) . . ?
C3 C4 H4 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 119.9(7) . . ?
C27 C26 H26 120.0 . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.6(7) . . ?
C39 C38 H38 119.2 . . ?
C025 C02G N00K 119.2(7) . . ?
C026 C02G N00K 119.9(7) . . ?
C026 C02G C025 120.8(7) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.3(8) . . ?
C15 C14 H14 119.8 . . ?
C026 C02I H02I 120.4 . . ?
C026 C02I C032 119.2(8) . . ?
C032 C02I H02I 120.4 . . ?
C45 C44 H44 119.6 . . ?
C45 C44 C43 120.8(8) . . ?
C43 C44 H44 119.6 . . ?
C02B C02K H02K 119.3 . . ?
C02B C02K C030 121.3(9) . . ?
C030 C02K H02K 119.3 . . ?
C28 C29 H29 119.0 . . ?
C30 C29 C28 121.9(8) . . ?
C30 C29 H29 119.0 . . ?
C28 C27 H27 119.5 . . ?
C26 C27 C28 121.0(8) . . ?
C26 C27 H27 119.5 . . ?
C42 C43 C44 122.3(7) . . ?
C42 C43 H43 118.8 . . ?
C44 C43 H43 118.8 . . ?
C021 C02P H02P 119.4 . . ?
C02R C02P C021 121.2(9) . . ?
C02R C02P H02P 119.4 . . ?
C02S C02Q H02Q 119.7 . . ?
C033 C02Q H02Q 119.7 . . ?
C033 C02Q C02S 120.5(9) . . ?
C01X C02R H02R 119.8 . . ?
C02P C02R C01X 120.3(9) . . ?
C02P C02R H02R 119.8 . . ?
C028 C02S C02Q 118.1(9) . . ?
C028 C02S H02S 120.9 . . ?
C02Q C02S H02S 120.9 . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.9(9) . . ?
C15 C16 H16 120.1 . . ?
C01X C02U H02U 118.8 . . ?
C030 C02U C01X 122.3(8) . . ?
C030 C02U H02U 118.8 . . ?
C025 C02V H02V 119.5 . . ?
C032 C02V C025 120.9(8) . . ?
C032 C02V H02V 119.5 . . ?
C31 C30 H30 120.0 . . ?
C29 C30 C31 120.0(9) . . ?
C29 C30 H30 120.0 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.1(8) . . ?
C16 C15 H15 119.5 . . ?
C028 C02Z H02Z 120.4 . . ?
C028 C02Z C035 119.3(9) . . ?
C035 C02Z H02Z 120.4 . . ?
C02K C030 H030 120.1 . . ?
C02U C030 C02K 119.9(9) . . ?
C02U C030 H030 120.1 . . ?
C02I C032 C02V 119.9(8) . . ?
C02I C032 H032 120.0 . . ?
C02V C032 H032 120.0 . . ?
C02Q C033 H033 119.7 . . ?
C035 C033 C02Q 120.6(9) . . ?
C035 C033 H033 119.7 . . ?
Cl05 C034 H03A 109.1 . . ?
Cl05 C034 H03B 109.1 . . ?
Cl06 C034 Cl05 112.3(6) . . ?
Cl06 C034 H03A 109.1 . . ?
Cl06 C034 H03B 109.1 . . ?
H03A C034 H03B 107.9 . . ?
C02Z C035 H035 120.1 . . ?
C033 C035 C02Z 119.8(10) . . ?
C033 C035 H035 120.1 . . ?
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 Cl2 2.5018(16) . ?
Ir1 Cl1 2.5161(16) . ?
Ir1 N1 2.036(5) . ?
Ir1 N3 2.039(5) . ?
Ir1 C1 2.022(7) . ?
Ir1 C24 2.017(7) . ?
Ir2 Cl2 2.5027(17) . ?
Ir2 Cl1 2.4978(16) . ?
Ir2 N007 2.035(5) . ?
Ir2 N00B 2.043(6) . ?
Ir2 C00R 2.028(8) . ?
Ir2 C012 2.022(7) . ?
Cl05 C034 1.754(10) . ?
Cl06 C034 1.740(11) . ?
N007 C00Q 1.396(9) . ?
N007 C00W 1.337(9) . ?
N1 C11 1.325(9) . ?
N1 C23 1.397(8) . ?
N3 C34 1.308(9) . ?
N3 C46 1.397(9) . ?
N4 C34 1.398(9) . ?
N4 C41 1.373(9) . ?
N4 C35 1.443(9) . ?
N00B C00M 1.383(9) . ?
N00B C018 1.321(9) . ?
N2 C11 1.378(8) . ?
N2 C18 1.382(9) . ?
N2 C12 1.449(9) . ?
N00D C00P 1.391(9) . ?
N00D C018 1.369(9) . ?
N00D C028 1.440(9) . ?
C1 C10 1.438(10) . ?
C1 C2 1.381(9) . ?
C11 C9 1.466(10) . ?
C00G H00G 0.9500 . ?
C00G C00M 1.396(10) . ?
C00G C016 1.374(10) . ?
C34 C32 1.462(10) . ?
C10 C9 1.440(10) . ?
C10 C5 1.443(10) . ?
C24 C33 1.438(11) . ?
C24 C25 1.368(10) . ?
N00K C00W 1.368(9) . ?
N00K C01G 1.387(10) . ?
N00K C02G 1.449(9) . ?
C9 C8 1.379(10) . ?
C00M C00P 1.403(9) . ?
C33 C32 1.428(10) . ?
C33 C28 1.429(10) . ?
C00O H00O 0.9500 . ?
C00O C016 1.420(11) . ?
C00O C01D 1.353(11) . ?
C00P C01D 1.389(10) . ?
C00Q C00V 1.395(10) . ?
C00Q C01G 1.389(10) . ?
C00R C01Z 1.444(11) . ?
C00R C021 1.377(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(10) . ?
C46 C45 1.393(10) . ?
C46 C41 1.393(10) . ?
C8 H8 0.9500 . ?
C8 C7 1.376(11) . ?
C00V H00V 0.9500 . ?
C00V C01B 1.381(11) . ?
C00W C01C 1.449(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(10) . ?
C22 C21 1.388(10) . ?
C00Y C012 1.432(11) . ?
C00Y C01C 1.431(10) . ?
C00Y C01E 1.445(11) . ?
C32 C31 1.401(11) . ?
C5 C6 1.425(10) . ?
C5 C4 1.393(10) . ?
C18 C23 1.374(10) . ?
C18 C19 1.400(9) . ?
C012 C01I 1.394(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.413(11) . ?
C45 H45 0.9500 . ?
C45 C44 1.368(10) . ?
C016 H016 0.9500 . ?
C41 C42 1.387(10) . ?
C018 C02B 1.457(11) . ?
C6 H6 0.9500 . ?
C6 C7 1.351(11) . ?
C12 C13 1.407(11) . ?
C12 C17 1.359(11) . ?
C01B H01B 0.9500 . ?
C01B C01W 1.427(12) . ?
C01C C01Y 1.375(11) . ?
C01D H01D 0.9500 . ?
C01E C024 1.416(12) . ?
C01E C02A 1.392(12) . ?
C37 H37 0.9500 . ?
C37 C36 1.393(11) . ?
C37 C38 1.378(11) . ?
C01G C027 1.409(10) . ?
C19 H19 0.9500 . ?
C19 C20 1.355(11) . ?
C01I H01I 0.9500 . ?
C01I C022 1.387(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.347(11) . ?
C13 H13 0.9500 . ?
C13 C14 1.375(11) . ?
C21 H21 0.9500 . ?
C21 C20 1.395(11) . ?
C31 H31 0.9500 . ?
C31 C30 1.403(12) . ?
C35 C40 1.399(10) . ?
C35 C36 1.397(10) . ?
C28 C29 1.410(12) . ?
C28 C27 1.421(11) . ?
C40 H40 0.9500 . ?
C40 C39 1.391(11) . ?
C7 H7 0.9500 . ?
C36 H36 0.9500 . ?
C20 H20 0.9500 . ?
C39 H39 0.9500 . ?
C39 C38 1.364(11) . ?
C01W H01W 0.9500 . ?
C01W C027 1.368(12) . ?
C01X C01Z 1.450(11) . ?
C01X C02R 1.388(12) . ?
C01X C02U 1.421(12) . ?
C01Y H01Y 0.9500 . ?
C01Y C023 1.378(12) . ?
C01Z C02B 1.414(11) . ?
C021 H021 0.9500 . ?
C021 C02P 1.405(12) . ?
C022 H022 0.9500 . ?
C022 C02A 1.361(13) . ?
C023 H023 0.9500 . ?
C023 C024 1.365(12) . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C025 C02G 1.388(11) . ?
C025 C02V 1.388(11) . ?
C026 H026 0.9500 . ?
C026 C02G 1.363(10) . ?
C026 C02I 1.359(11) . ?
C027 H027 0.9500 . ?
C028 C02S 1.375(12) . ?
C028 C02Z 1.374(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.375(11) . ?
C02A H02A 0.9500 . ?
C02B C02K 1.397(11) . ?
C17 H17 0.9500 . ?
C17 C16 1.391(12) . ?
C4 H4 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.350(12) . ?
C38 H38 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.380(13) . ?
C02I H02I 0.9500 . ?
C02I C032 1.378(12) . ?
C44 H44 0.9500 . ?
C44 C43 1.392(11) . ?
C02K H02K 0.9500 . ?
C02K C030 1.404(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.339(13) . ?
C27 H27 0.9500 . ?
C43 H43 0.9500 . ?
C02P H02P 0.9500 . ?
C02P C02R 1.347(13) . ?
C02Q H02Q 0.9500 . ?
C02Q C02S 1.390(11) . ?
C02Q C033 1.374(14) . ?
C02R H02R 0.9500 . ?
C02S H02S 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.357(14) . ?
C02U H02U 0.9500 . ?
C02U C030 1.345(13) . ?
C02V H02V 0.9500 . ?
C02V C032 1.381(12) . ?
C30 H30 0.9500 . ?
C15 H15 0.9500 . ?
C02Z H02Z 0.9500 . ?
C02Z C035 1.386(12) . ?
C030 H030 0.9500 . ?
C032 H032 0.9500 . ?
C033 H033 0.9500 . ?
C033 C035 1.365(14) . ?
C034 H03A 0.9900 . ?
C034 H03B 0.9900 . ?
C035 H035 0.9500 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N1 C11 N2 178.2(4) . . . . ?
Ir1 N1 C11 C9 -3.2(9) . . . . ?
Ir1 N1 C23 C22 5.0(10) . . . . ?
Ir1 N1 C23 C18 -177.2(4) . . . . ?
Ir1 N3 C34 N4 179.7(4) . . . . ?
Ir1 N3 C34 C32 -2.3(10) . . . . ?
Ir1 N3 C46 C45 2.0(11) . . . . ?
Ir1 N3 C46 C41 -179.8(5) . . . . ?
Ir1 C1 C10 C9 20.0(9) . . . . ?
Ir1 C1 C10 C5 -157.6(5) . . . . ?
Ir1 C1 C2 C3 164.7(5) . . . . ?
Ir1 C24 C33 C32 23.9(9) . . . . ?
Ir1 C24 C33 C28 -155.9(5) . . . . ?
Ir1 C24 C25 C26 160.8(5) . . . . ?
Ir2 N007 C00Q C00V -7.9(10) . . . . ?
Ir2 N007 C00Q C01G 166.5(5) . . . . ?
Ir2 N007 C00W N00K -168.0(4) . . . . ?
Ir2 N007 C00W C01C 9.8(10) . . . . ?
Ir2 N00B C00M C00G 0.9(11) . . . . ?
Ir2 N00B C00M C00P 179.6(4) . . . . ?
Ir2 N00B C018 N00D -178.9(4) . . . . ?
Ir2 N00B C018 C02B -0.4(10) . . . . ?
Ir2 C00R C01Z C01X -153.7(6) . . . . ?
Ir2 C00R C01Z C02B 26.3(9) . . . . ?
Ir2 C00R C021 C02P 159.2(6) . . . . ?
Ir2 C012 C01I C022 157.2(6) . . . . ?
N007 C00Q C00V C01B 172.1(7) . . . . ?
N007 C00Q C01G N00K 1.5(8) . . . . ?
N007 C00Q C01G C027 -173.7(6) . . . . ?
N007 C00W C01C C00Y -34.6(11) . . . . ?
N007 C00W C01C C01Y 150.3(7) . . . . ?
N1 C11 C9 C10 -31.3(10) . . . . ?
N1 C11 C9 C8 156.6(7) . . . . ?
N3 C34 C32 C33 -27.1(10) . . . . ?
N3 C34 C32 C31 157.3(7) . . . . ?
N3 C46 C45 C44 178.2(7) . . . . ?
N3 C46 C41 N4 -0.6(8) . . . . ?
N3 C46 C41 C42 -178.8(7) . . . . ?
N4 C34 C32 C33 150.6(6) . . . . ?
N4 C34 C32 C31 -25.0(10) . . . . ?
N4 C41 C42 C43 -177.2(8) . . . . ?
N4 C35 C40 C39 -176.2(7) . . . . ?
N4 C35 C36 C37 177.7(7) . . . . ?
N00B C00M C00P N00D 0.1(7) . . . . ?
N00B C00M C00P C01D -178.1(6) . . . . ?
N00B C018 C02B C01Z -32.7(11) . . . . ?
N00B C018 C02B C02K 153.6(7) . . . . ?
N2 C11 C9 C10 147.2(7) . . . . ?
N2 C11 C9 C8 -24.9(10) . . . . ?
N2 C18 C23 N1 -0.8(7) . . . . ?
N2 C18 C23 C22 177.2(6) . . . . ?
N2 C18 C19 C20 -177.6(7) . . . . ?
N2 C12 C13 C14 179.8(7) . . . . ?
N2 C12 C17 C16 179.9(7) . . . . ?
N00D C00P C01D C00O -178.6(7) . . . . ?
N00D C018 C02B C01Z 145.7(7) . . . . ?
N00D C018 C02B C02K -28.0(10) . . . . ?
N00D C028 C02S C02Q 179.6(7) . . . . ?
N00D C028 C02Z C035 -179.8(7) . . . . ?
C1 C10 C9 C11 21.1(10) . . . . ?
C1 C10 C9 C8 -166.7(6) . . . . ?
C1 C10 C5 C6 168.5(6) . . . . ?
C1 C10 C5 C4 -11.6(10) . . . . ?
C1 C2 C3 C4 -3.7(11) . . . . ?
C11 N1 C23 C22 -177.6(7) . . . . ?
C11 N1 C23 C18 0.1(7) . . . . ?
C11 N2 C18 C23 1.2(7) . . . . ?
C11 N2 C18 C19 177.7(7) . . . . ?
C11 N2 C12 C13 -58.6(10) . . . . ?
C11 N2 C12 C17 124.6(8) . . . . ?
C11 C9 C8 C7 168.0(7) . . . . ?
C00G C00M C00P N00D 178.9(6) . . . . ?
C00G C00M C00P C01D 0.8(10) . . . . ?
C34 N3 C46 C45 -177.1(7) . . . . ?
C34 N3 C46 C41 1.1(8) . . . . ?
C34 N4 C41 C46 -0.1(7) . . . . ?
C34 N4 C41 C42 177.8(8) . . . . ?
C34 N4 C35 C40 123.1(8) . . . . ?
C34 N4 C35 C36 -57.2(10) . . . . ?
C34 C32 C31 C30 170.9(7) . . . . ?
C10 C1 C2 C3 -4.6(10) . . . . ?
C10 C9 C8 C7 -4.1(11) . . . . ?
C10 C5 C6 C7 0.8(11) . . . . ?
C10 C5 C4 C3 3.5(11) . . . . ?
C24 C33 C32 C34 14.5(10) . . . . ?
C24 C33 C32 C31 -170.0(6) . . . . ?
C24 C33 C28 C29 170.8(7) . . . . ?
C24 C33 C28 C27 -9.8(10) . . . . ?
C24 C25 C26 C27 -0.6(11) . . . . ?
N00K C00W C01C C00Y 143.0(7) . . . . ?
N00K C00W C01C C01Y -32.1(10) . . . . ?
N00K C01G C027 C01W -174.0(8) . . . . ?
C9 C10 C5 C6 -9.3(9) . . . . ?
C9 C10 C5 C4 170.6(6) . . . . ?
C9 C8 C7 C6 -4.7(12) . . . . ?
C00M N00B C018 N00D 1.7(8) . . . . ?
C00M N00B C018 C02B -179.8(7) . . . . ?
C00M C00G C016 C00O 0.5(10) . . . . ?
C00M C00P C01D C00O -0.9(10) . . . . ?
C33 C24 C25 C26 -8.1(10) . . . . ?
C33 C32 C31 C30 -4.6(11) . . . . ?
C33 C28 C29 C30 3.0(12) . . . . ?
C33 C28 C27 C26 0.9(11) . . . . ?
C00P N00D C018 N00B -1.6(8) . . . . ?
C00P N00D C018 C02B 179.7(6) . . . . ?
C00P N00D C028 C02S -72.1(9) . . . . ?
C00P N00D C028 C02Z 107.3(8) . . . . ?
C00Q N007 C00W N00K 0.9(8) . . . . ?
C00Q N007 C00W C01C 178.7(7) . . . . ?
C00Q C00V C01B C01W 0.7(11) . . . . ?
C00Q C01G C027 C01W -0.2(11) . . . . ?
C00R C01Z C02B C018 17.2(10) . . . . ?
C00R C01Z C02B C02K -169.0(7) . . . . ?
C00R C021 C02P C02R -3.6(13) . . . . ?
C2 C1 C10 C9 -170.5(6) . . . . ?
C2 C1 C10 C5 11.9(9) . . . . ?
C2 C3 C4 C5 4.2(11) . . . . ?
C46 N3 C34 N4 -1.2(7) . . . . ?
C46 N3 C34 C32 176.8(6) . . . . ?
C46 C45 C44 C43 0.0(12) . . . . ?
C46 C41 C42 C43 0.5(11) . . . . ?
C00V C00Q C01G N00K 176.6(6) . . . . ?
C00V C00Q C01G C027 1.5(11) . . . . ?
C00V C01B C01W C027 0.6(13) . . . . ?
C00W N007 C00Q C00V -175.9(7) . . . . ?
C00W N007 C00Q C01G -1.5(7) . . . . ?
C00W N00K C01G C00Q -0.9(8) . . . . ?
C00W N00K C01G C027 173.6(8) . . . . ?
C00W N00K C02G C025 135.5(8) . . . . ?
C00W N00K C02G C026 -47.9(11) . . . . ?
C00W C01C C01Y C023 172.9(7) . . . . ?
C22 C21 C20 C19 -2.6(11) . . . . ?
C00Y C012 C01I C022 -8.4(11) . . . . ?
C00Y C01C C01Y C023 -2.2(11) . . . . ?
C00Y C01E C024 C023 3.9(11) . . . . ?
C00Y C01E C02A C022 0.3(11) . . . . ?
C32 C33 C28 C29 -9.0(10) . . . . ?
C32 C33 C28 C27 170.4(6) . . . . ?
C32 C31 C30 C29 -1.8(12) . . . . ?
C5 C10 C9 C11 -161.3(6) . . . . ?
C5 C10 C9 C8 10.9(9) . . . . ?
C5 C6 C7 C8 6.3(12) . . . . ?
C18 N2 C11 N1 -1.1(8) . . . . ?
C18 N2 C11 C9 -179.8(6) . . . . ?
C18 N2 C12 C13 102.1(8) . . . . ?
C18 N2 C12 C17 -74.7(10) . . . . ?
C18 C19 C20 C21 2.6(11) . . . . ?
C012 C00Y C01C C00W 13.0(10) . . . . ?
C012 C00Y C01C C01Y -171.9(7) . . . . ?
C012 C00Y C01E C024 171.1(7) . . . . ?
C012 C00Y C01E C02A -10.0(10) . . . . ?
C012 C01I C022 C02A -1.1(12) . . . . ?
C25 C24 C33 C32 -167.0(6) . . . . ?
C25 C24 C33 C28 13.2(9) . . . . ?
C25 C26 C27 C28 4.4(11) . . . . ?
C45 C46 C41 N4 177.8(6) . . . . ?
C45 C46 C41 C42 -0.4(11) . . . . ?
C45 C44 C43 C42 0.1(14) . . . . ?
C23 N1 C11 N2 0.6(7) . . . . ?
C23 N1 C11 C9 179.2(6) . . . . ?
C23 C22 C21 C20 1.3(10) . . . . ?
C23 C18 C19 C20 -1.5(10) . . . . ?
C016 C00G C00M N00B 178.0(7) . . . . ?
C016 C00G C00M C00P -0.5(10) . . . . ?
C016 C00O C01D C00P 0.8(11) . . . . ?
C41 N4 C34 N3 0.8(8) . . . . ?
C41 N4 C34 C32 -177.2(6) . . . . ?
C41 N4 C35 C40 -80.4(9) . . . . ?
C41 N4 C35 C36 99.3(8) . . . . ?
C41 C46 C45 C44 0.1(11) . . . . ?
C41 C42 C43 C44 -0.3(13) . . . . ?
C018 N00B C00M C00G -179.7(7) . . . . ?
C018 N00B C00M C00P -1.1(7) . . . . ?
C018 N00D C00P C00M 0.9(7) . . . . ?
C018 N00D C00P C01D 178.9(7) . . . . ?
C018 N00D C028 C02S 127.8(8) . . . . ?
C018 N00D C028 C02Z -52.8(11) . . . . ?
C018 C02B C02K C030 169.6(7) . . . . ?
C6 C5 C4 C3 -176.7(7) . . . . ?
C12 N2 C11 N1 162.2(7) . . . . ?
C12 N2 C11 C9 -16.5(11) . . . . ?
C12 N2 C18 C23 -162.9(6) . . . . ?
C12 N2 C18 C19 13.7(12) . . . . ?
C12 C13 C14 C15 1.8(12) . . . . ?
C12 C17 C16 C15 -1.2(13) . . . . ?
C01B C01W C027 C01G -0.8(13) . . . . ?
C01C C00Y C012 Ir2 27.5(9) . . . . ?
C01C C00Y C012 C01I -166.8(7) . . . . ?
C01C C00Y C01E C024 -8.4(10) . . . . ?
C01C C00Y C01E C02A 170.5(7) . . . . ?
C01C C01Y C023 C024 -2.7(12) . . . . ?
C01D C00O C016 C00G -0.6(11) . . . . ?
C01E C00Y C012 Ir2 -151.9(5) . . . . ?
C01E C00Y C012 C01I 13.8(10) . . . . ?
C01E C00Y C01C C00W -167.5(6) . . . . ?
C01E C00Y C01C C01Y 7.6(10) . . . . ?
C01G N00K C00W N007 0.0(8) . . . . ?
C01G N00K C00W C01C -177.9(7) . . . . ?
C01G N00K C02G C025 -74.4(10) . . . . ?
C01G N00K C02G C026 102.1(9) . . . . ?
C01G C00Q C00V C01B -1.7(11) . . . . ?
C19 C18 C23 N1 -177.7(6) . . . . ?
C19 C18 C23 C22 0.3(10) . . . . ?
C01I C022 C02A C01E 5.4(12) . . . . ?
C13 C12 C17 C16 3.2(12) . . . . ?
C13 C14 C15 C16 0.0(14) . . . . ?
C21 C22 C23 N1 177.4(6) . . . . ?
C21 C22 C23 C18 -0.2(10) . . . . ?
C35 N4 C34 N3 160.1(6) . . . . ?
C35 N4 C34 C32 -17.9(10) . . . . ?
C35 N4 C41 C46 -160.7(6) . . . . ?
C35 N4 C41 C42 17.2(12) . . . . ?
C35 C40 C39 C38 -3.6(12) . . . . ?
C28 C33 C32 C34 -165.7(6) . . . . ?
C28 C33 C32 C31 9.8(10) . . . . ?
C28 C29 C30 C31 2.7(13) . . . . ?
C40 C35 C36 C37 -2.6(11) . . . . ?
C40 C39 C38 C37 1.6(13) . . . . ?
C36 C37 C38 C39 0.1(13) . . . . ?
C36 C35 C40 C39 4.1(12) . . . . ?
C01X C01Z C02B C018 -162.8(7) . . . . ?
C01X C01Z C02B C02K 11.0(10) . . . . ?
C01X C02U C030 C02K 3.4(13) . . . . ?
C01Y C023 C024 C01E 1.8(12) . . . . ?
C01Z C00R C021 C02P -7.3(11) . . . . ?
C01Z C01X C02R C02P -2.5(12) . . . . ?
C01Z C01X C02U C030 3.5(12) . . . . ?
C01Z C02B C02K C030 -4.2(11) . . . . ?
C021 C00R C01Z C01X 13.0(10) . . . . ?
C021 C00R C01Z C02B -167.0(7) . . . . ?
C021 C02P C02R C01X 8.7(13) . . . . ?
C024 C01E C02A C022 179.1(7) . . . . ?
C025 C02V C032 C02I -1.2(16) . . . . ?
C026 C02I C032 C02V 1.2(15) . . . . ?
C028 N00D C00P C00M -162.9(6) . . . . ?
C028 N00D C00P C01D 15.0(11) . . . . ?
C028 N00D C018 N00B 160.8(7) . . . . ?
C028 N00D C018 C02B -17.8(11) . . . . ?
C028 C02Z C035 C033 0.2(13) . . . . ?
C02A C01E C024 C023 -174.9(7) . . . . ?
C02B C02K C030 C02U -3.2(12) . . . . ?
C17 C12 C13 C14 -3.5(12) . . . . ?
C17 C16 C15 C14 -0.4(15) . . . . ?
C4 C5 C6 C7 -179.0(7) . . . . ?
C38 C37 C36 C35 0.4(12) . . . . ?
C02G N00K C00W N007 153.7(7) . . . . ?
C02G N00K C00W C01C -24.2(11) . . . . ?
C02G N00K C01G C00Q -155.4(6) . . . . ?
C02G N00K C01G C027 19.1(12) . . . . ?
C02G C025 C02V C032 0.3(15) . . . . ?
C02G C026 C02I C032 -0.2(14) . . . . ?
C02I C026 C02G N00K -177.2(8) . . . . ?
C02I C026 C02G C025 -0.7(13) . . . . ?
C29 C28 C27 C26 -179.7(7) . . . . ?
C27 C28 C29 C30 -176.4(8) . . . . ?
C02Q C033 C035 C02Z 0.1(14) . . . . ?
C02R C01X C01Z C00R -8.5(11) . . . . ?
C02R C01X C01Z C02B 171.5(7) . . . . ?
C02R C01X C02U C030 -178.7(8) . . . . ?
C02S C028 C02Z C035 -0.3(13) . . . . ?
C02S C02Q C033 C035 -0.3(14) . . . . ?
C02U C01X C01Z C00R 169.4(7) . . . . ?
C02U C01X C01Z C02B -10.6(10) . . . . ?
C02U C01X C02R C02P 179.7(8) . . . . ?
C02V C025 C02G N00K 177.2(8) . . . . ?
C02V C025 C02G C026 0.6(13) . . . . ?
C02Z C028 C02S C02Q 0.1(12) . . . . ?
C033 C02Q C02S C028 0.2(12) . . . . ?
