#------------------------------------------------------------------------------
#$Date: 2024-02-04 12:57:32 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/00/1570094.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_1570094
loop_
_publ_author_name
'Tan, Yi Zhen'
'Wu, Xiangyang'
'Lu, Yunpeng'
'Chiba, Shunsuke'
'Yeow, Edwin K. L.'
_publ_section_title
;
 Towards catalytic redox-active iridium polypyridyl complex by in situ
 photosubstitution
;
_journal_issue                   1
_journal_name_full               'Catalysis Science & Technology'
_journal_page_first              66
_journal_page_last               75
_journal_paper_doi               10.1039/D3CY00942D
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C47.25 H43.5 Cl2.5 F10 Ir N4 O4'
_chemical_formula_weight         1202.18
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2023-02-09 deposited with the CCDC.	2023-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.9150(8)
_cell_length_b                   22.4618(9)
_cell_length_c                   25.0531(8)
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.2876
_cell_measurement_theta_min      2.2737
_cell_volume                     10081.4(7)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'APEX3 (Ver 2019.11, Bruker AXS Inc., 2020)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_publication_material  'APEX3 (Ver 2019.11, Bruker AXS Inc., 2020)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Photon II CPADs detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1430
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            141121
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.18
_diffrn_source                   'Incoatec microfocus source'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Bruker D8 Quest'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.864
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4772
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.005
_refine_diff_density_max         1.828
_refine_diff_density_min         -0.894
_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     795
_refine_ls_number_reflns         10989
_refine_ls_number_restraints     584
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0477
_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)+(0.0587P)²+58.9019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1493
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7185
_reflns_number_total             10989
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cy00942d2.cif
_cod_data_source_block           ey6m
_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.

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 

 Adding full bibliography for 1570094--1570095.cif.
;
_cod_original_formula_sum        'C47.25 H43.50 Cl2.50 F10 Ir N4 O4'
_cod_database_code               1570094
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5486(4) 0.4667(3) 0.2850(3) 0.0313(16) Uani d . . . 1.0 . .
H H1 0.513981 0.482301 0.259916 0.038 Uiso calc U . R 1.0 . .
C C2 0.5519(4) 0.4063(3) 0.2922(3) 0.0360(17) Uani d . . . 1.0 . .
H H2 0.520235 0.381018 0.271867 0.043 Uiso calc U . DR 1.0 . .
C C3 0.6015(4) 0.3813(4) 0.3293(3) 0.0371(18) Uani d . . D 1.0 . .
C C4 0.6491(4) 0.4214(3) 0.3560(3) 0.0349(17) Uani d . . . 1.0 . .
H H4 0.684554 0.406635 0.380894 0.042 Uiso calc U . R 1.0 . .
C C5 0.6447(4) 0.4822(3) 0.3464(3) 0.0288(15) Uani d . . . 1.0 . .
C C6 0.6929(4) 0.5274(3) 0.3719(3) 0.0288(15) Uani d . . . 1.0 . .
C C7 0.7533(4) 0.5137(4) 0.4052(3) 0.0345(17) Uani d . . . 1.0 . .
H H7 0.763719 0.473323 0.413736 0.041 Uiso calc U . R 1.0 . .
C C8 0.7979(4) 0.5584(4) 0.4259(3) 0.0383(19) Uani d . . . 1.0 . .
C C9 0.7788(4) 0.6166(4) 0.4133(3) 0.0410(19) Uani d . . . 1.0 . .
H H9 0.807088 0.648793 0.427338 0.049 Uiso calc U . R 1.0 . .
C C10 0.7186(4) 0.6277(4) 0.3801(3) 0.0345(17) Uani d . . . 1.0 . .
H H10 0.706803 0.667795 0.371552 0.041 Uiso calc U . R 1.0 . .
C C11 0.8640(4) 0.5436(4) 0.4617(3) 0.042(2) Uani d . . . 1.0 . .
C C12 0.9080(5) 0.5997(5) 0.4779(4) 0.062(3) Uani d . . . 1.0 . .
H H12A 0.875641 0.62609 0.498742 0.093 Uiso calc U . R 1.0 . .
H H12B 0.924983 0.620497 0.44573 0.093 Uiso calc U . R 1.0 . .
H H12C 0.951243 0.588147 0.499456 0.093 Uiso calc U . R 1.0 . .
C C13 0.9161(5) 0.5031(6) 0.4316(4) 0.068(3) Uani d . . . 1.0 . .
H H13A 0.960345 0.495072 0.453458 0.102 Uiso calc U . R 1.0 . .
H H13B 0.931304 0.522394 0.39824 0.102 Uiso calc U . R 1.0 . .
H H13C 0.890614 0.465589 0.423537 0.102 Uiso calc U . R 1.0 . .
C C14 0.8372(5) 0.5132(5) 0.5122(3) 0.058(3) Uani d . . . 1.0 . .
H H14A 0.808267 0.477662 0.502752 0.088 Uiso calc U . R 1.0 . .
H H14B 0.805657 0.54066 0.532528 0.088 Uiso calc U . R 1.0 . .
H H14C 0.8803 0.50155 0.533871 0.088 Uiso calc U . R 1.0 . .
C C15 0.598(2) 0.3145(5) 0.3373(13) 0.047(3) Uani d U P D 0.23(2) A 1
C C16 0.558(3) 0.3079(18) 0.3915(14) 0.050(4) Uani d U P D 0.23(2) A 1
H H16A 0.591028 0.320848 0.4203 0.075 Uiso calc U P R 0.23(2) A 1
H H16B 0.544073 0.266075 0.397033 0.075 Uiso calc U P R 0.23(2) A 1
H H16C 0.512547 0.332463 0.391621 0.075 Uiso calc U P R 0.23(2) A 1
C C17 0.555(2) 0.280(2) 0.2939(16) 0.047(4) Uani d U P D 0.23(2) A 1
H H17A 0.571674 0.292483 0.258532 0.071 Uiso calc U P DR 0.23(2) A 1
H H17B 0.501181 0.287798 0.297541 0.071 Uiso calc U P DR 0.23(2) A 1
H H17C 0.563851 0.237033 0.29825 0.071 Uiso calc U P R 0.23(2) A 1
C C18 0.6778(19) 0.289(2) 0.341(2) 0.048(4) Uani d U P D 0.23(2) A 1
H H18A 0.67512 0.24543 0.34508 0.072 Uiso calc U P R 0.23(2) A 1
H H18B 0.703764 0.306163 0.37146 0.072 Uiso calc U P R 0.23(2) A 1
H H18C 0.705134 0.298261 0.307984 0.072 Uiso calc U P R 0.23(2) A 1
C C15A 0.6023(11) 0.3146(4) 0.3388(8) 0.046(3) Uani d U P D 0.40(2) A 2
C C16A 0.6801(12) 0.2904(13) 0.3229(12) 0.049(4) Uani d U P D 0.40(2) A 2
H H16D 0.681124 0.247115 0.327933 0.073 Uiso calc U P R 0.40(2) A 2
H H16E 0.718381 0.308873 0.345388 0.073 Uiso calc U P R 0.40(2) A 2
H H16F 0.689973 0.299778 0.285378 0.073 Uiso calc U P R 0.40(2) A 2
C C17A 0.5896(17) 0.3038(11) 0.3991(9) 0.053(4) Uani d U P D 0.40(2) A 2
H H17D 0.544255 0.324566 0.410512 0.08 Uiso calc U P R 0.40(2) A 2
H H17E 0.632477 0.319021 0.419217 0.08 Uiso calc U P R 0.40(2) A 2
H H17F 0.58414 0.261046 0.405656 0.08 Uiso calc U P R 0.40(2) A 2
C C18A 0.5415(14) 0.2805(12) 0.3072(10) 0.047(4) Uani d U P D 0.40(2) A 2
H H18D 0.492081 0.291953 0.320393 0.071 Uiso calc U P R 0.40(2) A 2
H H18E 0.548583 0.237565 0.312019 0.071 Uiso calc U P R 0.40(2) A 2
H H18F 0.545471 0.290376 0.2692 0.071 Uiso calc U P R 0.40(2) A 2
C C15B 0.6057(9) 0.3151(5) 0.3407(7) 0.046(3) Uani d U P D 0.373(9) A 3
C C16B 0.6557(12) 0.2963(10) 0.3880(8) 0.051(4) Uani d U P D 0.373(9) A 3
H H16G 0.705788 0.313075 0.383262 0.076 Uiso calc U P R 0.373(9) A 3
H H16H 0.658977 0.252765 0.389274 0.076 Uiso calc U P R 0.373(9) A 3
H H16I 0.634152 0.311088 0.421381 0.076 Uiso calc U P R 0.373(9) A 3
C C17B 0.6363(13) 0.2870(9) 0.2887(8) 0.046(4) Uani d U P D 0.373(9) A 3
H H17G 0.68323 0.306524 0.278859 0.07 Uiso calc U P R 0.373(9) A 3
H H17H 0.599823 0.29218 0.259945 0.07 Uiso calc U P R 0.373(9) A 3
H H17I 0.64526 0.244427 0.294466 0.07 Uiso calc U P R 0.373(9) A 3
C C18B 0.5257(10) 0.2911(10) 0.3494(10) 0.054(4) Uani d U P D 0.373(9) A 3
H H18G 0.50462 0.308812 0.381857 0.08 Uiso calc U P R 0.373(9) A 3
H H18H 0.527297 0.247741 0.353233 0.08 Uiso calc U P R 0.373(9) A 3
H H18I 0.494458 0.301667 0.318718 0.08 Uiso calc U P R 0.373(9) A 3
C C19 0.5068(4) 0.6054(3) 0.2495(3) 0.0308(15) Uani d . . . 1.0 . .
C C20 0.4292(4) 0.6088(3) 0.2583(3) 0.0351(18) Uani d . . . 1.0 . .
H H20 0.409325 0.606814 0.293392 0.042 Uiso calc U . R 1.0 . .
C C21 0.3831(4) 0.6152(3) 0.2148(4) 0.0403(19) Uani d . . . 1.0 . .
C C22 0.4075(5) 0.6186(4) 0.1627(3) 0.043(2) Uani d . . . 1.0 . .
H H22 0.373961 0.623038 0.133616 0.052 Uiso calc U . R 1.0 . .
C C23 0.4827(5) 0.6152(4) 0.1557(3) 0.0402(19) Uani d . . . 1.0 . .
C C24 0.5337(4) 0.6086(3) 0.1969(3) 0.0320(16) Uani d . . . 1.0 . .
C C25 0.6138(4) 0.6010(3) 0.1913(3) 0.0342(16) Uani d . . . 1.0 . .
C C26 0.6548(5) 0.6005(4) 0.1434(3) 0.049(2) Uani d . . . 1.0 . .
H H26 0.630105 0.60837 0.110595 0.059 Uiso calc U . R 1.0 . .
C C27 0.7303(5) 0.5886(4) 0.1434(3) 0.049(2) Uani d . . . 1.0 . .
H H27 0.75794 0.588221 0.11108 0.059 Uiso calc U . R 1.0 . .
C C28 0.7648(4) 0.5772(3) 0.1916(3) 0.0361(17) Uani d . . . 1.0 . .
C C29 0.7239(4) 0.5801(3) 0.2383(3) 0.0281(15) Uani d . . . 1.0 . .
H H29 0.748233 0.573086 0.27139 0.034 Uiso calc U . R 1.0 . .
C C30 0.8467(4) 0.5629(4) 0.1934(3) 0.0410(19) Uani d . . . 1.0 . .
C C31 0.5863(4) 0.6883(3) 0.3081(3) 0.0287(14) Uani d . . . 1.0 . .
C C32 0.6337(4) 0.7265(3) 0.2808(3) 0.0368(18) Uani d . . . 1.0 . .
H H32 0.669096 0.71137 0.25603 0.044 Uiso calc U . R 1.0 . .
C C33 0.6284(5) 0.7862(4) 0.2900(3) 0.045(2) Uani d . . . 1.0 . .
C C34 0.5775(5) 0.8124(4) 0.3233(4) 0.046(2) Uani d . . . 1.0 . .
H H34 0.574576 0.854364 0.327657 0.056 Uiso calc U . R 1.0 . .
C C35 0.5304(5) 0.7738(4) 0.3503(3) 0.046(2) Uani d . . . 1.0 . .
C C36 0.5344(4) 0.7126(3) 0.3446(3) 0.0370(18) Uani d . . . 1.0 . .
C C37 0.4923(4) 0.6682(3) 0.3758(3) 0.0341(17) Uani d . . . 1.0 . .
C C38 0.4346(5) 0.6801(4) 0.4129(3) 0.048(2) Uani d . . . 1.0 . .
H H38 0.416659 0.719587 0.417597 0.058 Uiso calc U . R 1.0 . .
C C39 0.4047(5) 0.6342(4) 0.4420(4) 0.053(2) Uani d . . . 1.0 . .
H H39 0.366406 0.641604 0.467355 0.063 Uiso calc U . R 1.0 . .
C C40 0.4307(5) 0.5775(4) 0.4340(3) 0.048(2) Uani d . . . 1.0 . .
C C41 0.4846(4) 0.5667(4) 0.3963(3) 0.0372(18) Uani d . . . 1.0 . .
H H41 0.501352 0.527064 0.39058 0.045 Uiso calc U . R 1.0 . .
C C42 0.3983(6) 0.5261(5) 0.4650(4) 0.066(3) Uani d . . . 1.0 . .
C C43 0.1170(5) 0.6699(6) 0.5044(4) 0.080(4) Uani d . . D 1.0 . .
H H43A 0.081547 0.656714 0.531774 0.12 Uiso calc U . R 1.0 . .
H H43B 0.106909 0.648838 0.470933 0.12 Uiso calc U . R 1.0 . .
H H43C 0.111491 0.712854 0.498781 0.12 Uiso calc U . R 1.0 . .
C C44 0.1954(5) 0.6565(4) 0.5225(3) 0.047(2) Uani d . . D 1.0 . .
O O1 0.2478(4) 0.6761(4) 0.4921(2) 0.070(2) Uani d . . D 1.0 . .
H H1A 0.229438 0.698531 0.468685 0.105 Uiso calc U . R 1.0 . .
O O2 0.2098(4) 0.6293(3) 0.5638(2) 0.0623(19) Uani d . . D 1.0 . .
C C45 0.2267(11) 0.7541(14) 0.3213(5) 0.065(6) Uani d U P D 0.5 B -1
H H45A 0.239591 0.793204 0.306629 0.097 Uiso calc U P R 0.5 B -1
H H45B 0.172883 0.747411 0.317551 0.097 Uiso calc U P R 0.5 B -1
H H45C 0.253966 0.723078 0.301973 0.097 Uiso calc U P R 0.5 B -1
C C46 0.247(3) 0.752(2) 0.3792(4) 0.055(4) Uani d U P D 0.5 B -1
O O3 0.199(2) 0.7200(17) 0.4022(10) 0.040(4) Uani d U P D 0.5 B -1
O O4 0.289(2) 0.789(2) 0.4043(12) 0.064(8) Uani d U P D 0.5 B -1
C C49 0.1622(9) 0.5809(9) 0.3634(5) 0.064(3) Uani d U P D 0.574(6) C 1
H H49A 0.189847 0.556497 0.389716 0.076 Uiso calc U P R 0.574(6) C 1
H H49B 0.159499 0.622156 0.377095 0.076 Uiso calc U P R 0.574(6) C 1
Cl Cl1 0.0720(6) 0.5525(8) 0.3555(7) 0.054(2) Uani d U P D 0.574(6) C 1
Cl Cl2 0.2095(3) 0.5801(2) 0.30222(18) 0.0666(15) Uani d U P D 0.574(6) C 1
C C49A 0.1588(9) 0.6063(9) 0.3383(10) 0.061(4) Uani d U P D 0.426(6) C 2
H H49C 0.150697 0.647125 0.351933 0.073 Uiso calc U P R 0.426(6) C 2
H H49D 0.163121 0.608261 0.298962 0.073 Uiso calc U P R 0.426(6) C 2
Cl Cl1A 0.0831(8) 0.5611(12) 0.3559(12) 0.073(4) Uani d U P D 0.426(6) C 2
Cl Cl2A 0.2411(3) 0.5770(3) 0.3655(3) 0.070(2) Uani d U P D 0.426(6) C 2
C C50 0.7216(9) 0.7487(17) 0.1083(8) 0.054(6) Uani d U P D 0.25 D -1
H H50A 0.726953 0.717429 0.08067 0.064 Uiso calc U P R 0.25 D -1
H H50B 0.733876 0.787497 0.091734 0.064 Uiso calc U P R 0.25 D -1
Cl Cl3 0.6301(5) 0.7499(4) 0.1314(4) 0.064(3) Uani d U P D 0.25 D -1
Cl Cl4 0.7831(5) 0.7346(3) 0.1604(3) 0.052(2) Uani d U P D 0.25 D -1
C C47 0.6003(8) 0.8450(8) 0.0033(7) 0.052(4) Uani d U P D 0.5 E 2
H H47A 0.600531 0.875292 -0.024841 0.077 Uiso calc U P R 0.5 E 2
H H47B 0.593409 0.86426 0.03806 0.077 Uiso calc U P R 0.5 E 2
H H47C 0.559442 0.816899 -0.003018 0.077 Uiso calc U P R 0.5 E 2
C C48 0.6728(8) 0.8124(7) 0.0029(6) 0.049(3) Uani d U P D 0.5 E 2
O O5 0.7166(6) 0.8475(5) 0.0274(4) 0.048(3) Uani d U P D 0.5 E 2
O O6 0.6888(6) 0.7659(4) -0.0265(4) 0.045(3) Uani d U P D 0.5 E 2
F F1 0.3079(3) 0.6172(2) 0.2234(2) 0.0592(14) Uani d . . . 1.0 . .
F F2 0.5070(3) 0.6190(3) 0.10412(19) 0.0621(15) Uani d . . . 1.0 . .
F F3 0.8722(3) 0.5541(2) 0.24249(19) 0.0498(12) Uani d . . . 1.0 . .
F F4 0.8876(3) 0.6064(3) 0.1720(2) 0.0638(15) Uani d . . . 1.0 . .
F F5 0.8633(3) 0.5137(3) 0.1655(2) 0.0677(16) Uani d . . . 1.0 . .
F F6 0.6760(3) 0.8242(2) 0.2650(2) 0.0607(14) Uani d . . . 1.0 . .
F F7 0.4801(3) 0.7984(2) 0.3853(2) 0.0630(15) Uani d . . . 1.0 . .
F F8 0.4343(4) 0.4759(3) 0.4575(3) 0.096(2) Uani d . . . 1.0 . .
F F9 0.3986(4) 0.5374(3) 0.5175(3) 0.098(2) Uani d . . . 1.0 . .
F F10 0.3275(4) 0.5159(3) 0.4517(3) 0.094(2) Uani d . . . 1.0 . .
Ir Ir1 0.58699(2) 0.59857(2) 0.30549(2) 0.02513(9) Uani d . . . 1.0 . .
N N1 0.5921(3) 0.5044(2) 0.3119(2) 0.0262(12) Uani d . . . 1.0 . .
N N2 0.6766(3) 0.5845(3) 0.3598(2) 0.0296(13) Uani d . . . 1.0 . .
N N3 0.6506(3) 0.5926(3) 0.2381(2) 0.0273(12) Uani d . . . 1.0 . .
N N4 0.5144(3) 0.6114(3) 0.3673(2) 0.0280(13) Uani d . . . 1.0 . .
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'
F F 0.0171 0.0103 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 122.5(7) ?
C1 C2 C3 . . 120.7(7) ?
C2 C3 C4 . . 116.3(7) ?
C2 C3 C15 . . 117.2(15) ?
C4 C3 C15 . . 126.5(15) ?
C2 C3 C15B . . 123.2(9) ?
C4 C3 C15B . . 120.5(9) ?
C2 C3 C15A . . 120.3(10) ?
C4 C3 C15A . . 123.4(10) ?
C5 C4 C3 . . 120.8(7) ?
N1 C5 C4 . . 120.3(7) ?
N1 C5 C6 . . 115.0(6) ?
C4 C5 C6 . . 124.6(7) ?
N2 C6 C7 . . 120.6(7) ?
N2 C6 C5 . . 115.5(6) ?
C7 C6 C5 . . 123.9(7) ?
C8 C7 C6 . . 120.6(7) ?
C7 C8 C9 . . 117.2(7) ?
C7 C8 C11 . . 120.6(8) ?
C9 C8 C11 . . 122.1(7) ?
C10 C9 C8 . . 119.8(7) ?
N2 C10 C9 . . 122.7(8) ?
C13 C11 C14 . . 110.1(8) ?
C13 C11 C8 . . 108.6(7) ?
C14 C11 C8 . . 110.2(7) ?
C13 C11 C12 . . 107.9(8) ?
C14 C11 C12 . . 108.1(7) ?
C8 C11 C12 . . 111.9(7) ?
C3 C15 C18 . . 110.(3) ?
C3 C15 C16 . . 103.(2) ?
C18 C15 C16 . . 110.3(16) ?
C3 C15 C17 . . 115.(3) ?
C18 C15 C17 . . 108.3(15) ?
C16 C15 C17 . . 109.5(16) ?
C3 C15A C17A . . 107.9(15) ?
C3 C15A C16A . . 108.4(16) ?
C17A C15A C16A . . 109.1(13) ?
C3 C15A C18A . . 113.7(16) ?
C17A C15A C18A . . 108.5(13) ?
C16A C15A C18A . . 109.1(13) ?
C3 C15B C16B . . 116.2(13) ?
C3 C15B C18B . . 108.9(12) ?
C16B C15B C18B . . 109.5(13) ?
C3 C15B C17B . . 105.1(11) ?
C16B C15B C17B . . 109.1(13) ?
C18B C15B C17B . . 107.8(13) ?
C24 C19 C20 . . 118.9(7) ?
C24 C19 Ir1 . . 114.4(5) ?
C20 C19 Ir1 . . 126.7(6) ?
C21 C20 C19 . . 118.3(8) ?
F1 C21 C20 . . 118.2(8) ?
F1 C21 C22 . . 117.4(7) ?
C20 C21 C22 . . 124.4(8) ?
C23 C22 C21 . . 115.7(7) ?
C22 C23 F2 . . 115.7(7) ?
C22 C23 C24 . . 124.2(8) ?
F2 C23 C24 . . 120.1(7) ?
C23 C24 C19 . . 118.5(7) ?
C23 C24 C25 . . 126.2(7) ?
C19 C24 C25 . . 115.1(6) ?
N3 C25 C26 . . 118.7(7) ?
N3 C25 C24 . . 114.4(6) ?
C26 C25 C24 . . 126.9(7) ?
C27 C26 C25 . . 120.9(8) ?
C28 C27 C26 . . 118.4(7) ?
C27 C28 C29 . . 119.6(7) ?
C27 C28 C30 . . 120.2(7) ?
C29 C28 C30 . . 120.2(7) ?
N3 C29 C28 . . 121.7(7) ?
F3 C30 F4 . . 107.0(7) ?
F3 C30 F5 . . 106.4(7) ?
F4 C30 F5 . . 105.8(7) ?
F3 C30 C28 . . 113.3(6) ?
F4 C30 C28 . . 111.7(7) ?
F5 C30 C28 . . 112.2(7) ?
C32 C31 C36 . . 118.8(7) ?
C32 C31 Ir1 . . 126.8(6) ?
C36 C31 Ir1 . . 114.3(5) ?
C33 C32 C31 . . 118.8(8) ?
F6 C33 C32 . . 119.7(8) ?
F6 C33 C34 . . 115.4(7) ?
C32 C33 C34 . . 124.9(8) ?
C33 C34 C35 . . 115.7(8) ?
F7 C35 C36 . . 120.0(8) ?
F7 C35 C34 . . 117.3(7) ?
C36 C35 C34 . . 122.7(8) ?
C35 C36 C31 . . 119.0(8) ?
C35 C36 C37 . . 126.2(7) ?
C31 C36 C37 . . 114.8(6) ?
N4 C37 C38 . . 119.8(7) ?
N4 C37 C36 . . 113.7(6) ?
C38 C37 C36 . . 126.5(7) ?
C39 C38 C37 . . 119.4(8) ?
C40 C39 C38 . . 119.3(8) ?
C39 C40 C41 . . 120.2(8) ?
C39 C40 C42 . . 120.3(8) ?
C41 C40 C42 . . 119.4(9) ?
N4 C41 C40 . . 121.2(8) ?
F8 C42 F10 . . 106.5(10) ?
F8 C42 F9 . . 107.5(10) ?
F10 C42 F9 . . 106.4(8) ?
F8 C42 C40 . . 113.2(8) ?
F10 C42 C40 . . 111.7(10) ?
F9 C42 C40 . . 111.1(9) ?
O2 C44 O1 . . 121.0(8) ?
O2 C44 C43 . . 123.3(8) ?
O1 C44 C43 . . 115.7(7) ?
O3 C46 O4 . . 123.1(11) ?
O3 C46 C45 . . 106.7(16) ?
O4 C46 C45 . . 127.(2) ?
Cl1 C49 Cl2 . . 110.2(10) ?
Cl1A C49A Cl2A . . 109.7(11) ?
Cl4 C50 Cl3 . . 110.5(11) ?
O5 C48 O6 . . 129.1(13) ?
O5 C48 C47 . . 103.3(13) ?
O6 C48 C47 . . 125.9(13) ?
C19 Ir1 C31 . . 86.7(3) ?
C19 Ir1 N4 . . 93.6(3) ?
C31 Ir1 N4 . . 80.2(3) ?
C19 Ir1 N3 . . 80.0(3) ?
C31 Ir1 N3 . . 95.5(3) ?
N4 Ir1 N3 . . 172.6(2) ?
C19 Ir1 N1 . . 99.1(2) ?
C31 Ir1 N1 . . 173.5(2) ?
N4 Ir1 N1 . . 96.4(2) ?
N3 Ir1 N1 . . 88.5(2) ?
C19 Ir1 N2 . . 174.2(3) ?
C31 Ir1 N2 . . 97.6(2) ?
N4 Ir1 N2 . . 90.9(2) ?
N3 Ir1 N2 . . 95.6(2) ?
N1 Ir1 N2 . . 76.8(2) ?
C1 N1 C5 . . 119.2(6) ?
C1 N1 Ir1 . . 124.8(5) ?
C5 N1 Ir1 . . 116.0(5) ?
C10 N2 C6 . . 119.1(6) ?
C10 N2 Ir1 . . 124.3(5) ?
C6 N2 Ir1 . . 116.6(5) ?
C29 N3 C25 . . 120.5(6) ?
C29 N3 Ir1 . . 123.8(5) ?
C25 N3 Ir1 . . 115.7(5) ?
C41 N4 C37 . . 120.0(6) ?
C41 N4 Ir1 . . 123.7(5) ?
C37 N4 Ir1 . . 116.1(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.333(9) ?
C1 C2 . 1.370(10) ?
C2 C3 . 1.403(11) ?
C3 C4 . 1.408(11) ?
C3 C15 . 1.515(13) ?
C3 C15B . 1.516(12) ?
C3 C15A . 1.517(12) ?
C4 C5 . 1.389(10) ?
C5 N1 . 1.374(9) ?
C5 C6 . 1.478(10) ?
C6 N2 . 1.350(9) ?
C6 C7 . 1.401(10) ?
C7 C8 . 1.384(11) ?
C8 C9 . 1.387(12) ?
C8 C11 . 1.524(10) ?
C9 C10 . 1.384(10) ?
C10 N2 . 1.329(9) ?
C11 C13 . 1.505(12) ?
C11 C14 . 1.515(11) ?
C11 C12 . 1.541(12) ?
C15 C18 . 1.545(10) ?
C15 C16 . 1.545(10) ?
C15 C17 . 1.547(10) ?
C15A C17A . 1.546(10) ?
C15A C16A . 1.547(10) ?
C15A C18A . 1.549(10) ?
C15B C16B . 1.546(10) ?
C15B C18B . 1.546(10) ?
C15B C17B . 1.547(10) ?
C19 C24 . 1.404(10) ?
C19 C20 . 1.410(10) ?
C19 Ir1 . 2.014(7) ?
C20 C21 . 1.374(11) ?
C21 F1 . 1.365(9) ?
C21 C22 . 1.379(12) ?
C22 C23 . 1.361(11) ?
C23 F2 . 1.365(9) ?
C23 C24 . 1.387(10) ?
C24 C25 . 1.452(11) ?
C25 N3 . 1.358(9) ?
C25 C26 . 1.406(11) ?
C26 C27 . 1.380(12) ?
C27 C28 . 1.379(11) ?
C28 C29 . 1.382(10) ?
C28 C30 . 1.502(11) ?
C29 N3 . 1.342(9) ?
C30 F3 . 1.328(9) ?
C30 F4 . 1.333(10) ?
C30 F5 . 1.340(9) ?
C31 C32 . 1.388(10) ?
C31 C36 . 1.414(10) ?
C31 Ir1 . 2.016(7) ?
C32 C33 . 1.365(11) ?
C33 F6 . 1.359(9) ?
C33 C34 . 1.369(13) ?
C34 C35 . 1.386(12) ?
C35 F7 . 1.374(10) ?
C35 C36 . 1.384(11) ?
C36 C37 . 1.475(11) ?
C37 N4 . 1.353(9) ?
C37 C38 . 1.415(11) ?
C38 C39 . 1.371(13) ?
C39 C40 . 1.371(13) ?
C40 C41 . 1.373(11) ?
C40 C42 . 1.506(13) ?
C41 N4 . 1.350(9) ?
C42 F8 . 1.313(12) ?
C42 F10 . 1.332(12) ?
C42 F9 . 1.340(12) ?
C43 C44 . 1.506(12) ?
C44 O2 . 1.229(9) ?
C44 O1 . 1.287(9) ?
C45 C46 . 1.498(15) ?
C46 O3 . 1.266(14) ?
C46 O4 . 1.288(14) ?
C49 Cl1 . 1.749(14) ?
C49 Cl2 . 1.751(13) ?
C49A Cl1A . 1.750(15) ?
C49A Cl2A . 1.752(14) ?
C50 Cl4 . 1.738(14) ?
C50 Cl3 . 1.739(15) ?
C47 C48 . 1.491(15) ?
C48 O5 . 1.270(14) ?
C48 O6 . 1.310(14) ?
Ir1 N4 . 2.041(6) ?
Ir1 N3 . 2.043(6) ?
Ir1 N1 . 2.123(6) ?
Ir1 N2 . 2.129(5) ?
