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#$Date: 2025-10-06 09:56:25 +0300 (Mon, 06 Oct 2025) $
#$Revision: 302413 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/49/7134903.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_7134903
loop_
_publ_author_name
'Fukumoto, Ryo'
'Yokoo, Takuya'
'Sakuda, Eri'
'Omoto, Kenichiro'
'Horiuchi, Shinnosuke'
'Arikawa, Yasuhiro'
'Umakoshi, Keisuke'
_publ_section_title
;
 Covalently linked triarylborane-iridium(III) complex as a photocatalyst
 for CO₂ reduction.
;
_journal_issue                   77
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14943
_journal_page_last               14946
_journal_paper_doi               10.1039/d5cc03094c
_journal_volume                  61
_journal_year                    2025
_chemical_formula_sum            'C69 H73 B2 Cl2 F4 Ir N4'
_chemical_formula_weight         1319.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc2kdmcz
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-06-25 deposited with the CCDC.	2025-08-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.954(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.023(6)
_cell_length_b                   13.643(3)
_cell_length_c                   19.181(5)
_cell_measurement_reflns_used    10021
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.7
_cell_volume                     6172(3)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b46 (Rigaku. 2016)'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b46 (Rigaku. 2016)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b46 (Rigaku. 2016)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'enCIFer 1.7.3, CCDC, 2008'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1634
_diffrn_reflns_av_unetI/netI     0.1833
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52633
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_min         1.724
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    2.307
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       Chip
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         14108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.1960
_refine_ls_R_factor_gt           0.1310
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0120P)²+28.4704P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1597
_refine_ls_wR_factor_ref         0.1845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8793
_reflns_number_total             14108
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc03094c2.cif
_cod_data_source_block           shelx_trans
_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 

 Adding full bibliography for 7134903.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7134903
_shelx_shelxl_version_number     2019/3
_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_min   0.785
_shelx_estimated_absorpt_t_max   0.955
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.09130(2) 0.54233(4) 0.21476(3) 0.03536(14) Uani 1 1 d . . . . .
N1 N 0.1220(4) 0.4096(7) 0.2545(5) 0.041(3) Uani 1 1 d . . . . .
C1 C 0.1286(5) 0.3403(10) 0.2025(8) 0.053(4) Uani 1 1 d . . . . .
C2 C 0.1499(5) 0.2467(9) 0.2233(8) 0.050(4) Uani 1 1 d . . . . .
H2 H 0.154568 0.199033 0.188802 0.060 Uiso 1 1 calc R U . . .
C3 C 0.1637(5) 0.2258(10) 0.2937(8) 0.055(4) Uani 1 1 d . . . . .
H3 H 0.177636 0.162263 0.307909 0.066 Uiso 1 1 calc R U . . .
C4 C 0.1581(5) 0.2935(9) 0.3451(7) 0.049(4) Uani 1 1 d . . . . .
H4 H 0.169110 0.278427 0.394153 0.059 Uiso 1 1 calc R U . . .
C5 C 0.1359(5) 0.3846(10) 0.3228(7) 0.046(3) Uani 1 1 d . . . . .
H5 H 0.130330 0.431167 0.357645 0.056 Uiso 1 1 calc R U . . .
C6 C 0.1089(5) 0.3761(10) 0.1304(7) 0.039(3) Uani 1 1 d . . . . .
C7 C 0.0899(4) 0.4717(9) 0.1233(6) 0.037(3) Uani 1 1 d . . . . .
C8 C 0.0728(5) 0.5038(10) 0.0537(6) 0.048(3) Uani 1 1 d . . . . .
H8 H 0.059446 0.569217 0.046317 0.058 Uiso 1 1 calc R U . . .
C9 C 0.0740(5) 0.4470(12) -0.0046(7) 0.062(4) Uani 1 1 d . . . . .
H9 H 0.061065 0.472521 -0.050923 0.075 Uiso 1 1 calc R U . . .
C10 C 0.0943(5) 0.3523(11) 0.0043(7) 0.056(4) Uani 1 1 d . . . . .
H10 H 0.096371 0.313373 -0.036247 0.067 Uiso 1 1 calc R U . . .
C11 C 0.1117(5) 0.3132(11) 0.0715(8) 0.056(4) Uani 1 1 d . . . . .
H11 H 0.124953 0.247576 0.078282 0.067 Uiso 1 1 calc R U . . .
N2 N 0.0682(4) 0.6759(7) 0.1679(5) 0.034(2) Uani 1 1 d . . . . .
C12 C 0.1093(6) 0.7312(10) 0.1494(7) 0.048(3) Uani 1 1 d . . . . .
C13 C 0.0965(6) 0.8207(9) 0.1144(6) 0.048(4) Uani 1 1 d . . . . .
H13 H 0.125904 0.859039 0.101399 0.058 Uiso 1 1 calc R U . . .
C14 C 0.0421(7) 0.8526(10) 0.0990(7) 0.058(4) Uani 1 1 d . . . . .
H14 H 0.032973 0.912168 0.073847 0.069 Uiso 1 1 calc R U . . .
C15 C 0.0007(6) 0.7982(9) 0.1202(6) 0.046(3) Uani 1 1 d . . . . .
H15 H -0.037133 0.822094 0.112339 0.056 Uiso 1 1 calc R U . . .
C16 C 0.0134(5) 0.7078(9) 0.1532(6) 0.043(3) Uani 1 1 d . . . . .
H16 H -0.015969 0.668545 0.165421 0.051 Uiso 1 1 calc R U . . .
C17 C 0.1654(6) 0.6841(10) 0.1676(7) 0.049(4) Uani 1 1 d . . . . .
C18 C 0.1676(5) 0.5945(9) 0.2032(6) 0.041(3) Uani 1 1 d . . . . .
C19 C 0.2205(5) 0.5490(11) 0.2212(7) 0.054(4) Uani 1 1 d . . . . .
H19 H 0.222615 0.486166 0.242866 0.064 Uiso 1 1 calc R U . . .
C20 C 0.2712(6) 0.5928(12) 0.2084(8) 0.069(5) Uani 1 1 d . . . . .
H20 H 0.307134 0.562790 0.223465 0.083 Uiso 1 1 calc R U . . .
C21 C 0.2655(7) 0.6821(12) 0.1727(8) 0.074(5) Uani 1 1 d . . . . .
H21 H 0.298270 0.711847 0.161041 0.089 Uiso 1 1 calc R U . . .
C22 C 0.2143(6) 0.7288(11) 0.1537(8) 0.065(4) Uani 1 1 d . . . . .
H22 H 0.212211 0.791128 0.131161 0.078 Uiso 1 1 calc R U . . .
N3 N 0.0833(4) 0.6103(6) 0.3131(5) 0.032(2) Uani 1 1 d . . . . .
C23 C 0.0297(5) 0.6078(8) 0.3288(6) 0.034(3) Uani 1 1 d . . . . .
C24 C 0.0168(6) 0.6621(9) 0.3856(7) 0.050(4) Uani 1 1 d . . . . .
H24 H -0.020666 0.663839 0.394783 0.059 Uiso 1 1 calc R U . . .
C25 C 0.0612(7) 0.7139(9) 0.4287(6) 0.053(4) Uani 1 1 d . . . . .
H25 H 0.053983 0.749960 0.468462 0.063 Uiso 1 1 calc R U . . .
C26 C 0.1141(6) 0.7127(8) 0.4137(7) 0.049(4) Uani 1 1 d . . . . .
H26 H 0.144017 0.748353 0.442141 0.059 Uiso 1 1 calc R U . . .
C27 C 0.1238(5) 0.6585(8) 0.3562(6) 0.043(3) Uani 1 1 d . . . . .
H27 H 0.161313 0.655733 0.347212 0.052 Uiso 1 1 calc R U . . .
N4 N 0.0085(4) 0.5025(7) 0.2283(5) 0.038(2) Uani 1 1 d . . . . .
C28 C -0.0106(5) 0.5479(9) 0.2808(6) 0.036(3) Uani 1 1 d . . . . .
C29 C -0.0671(5) 0.5352(8) 0.2908(6) 0.036(3) Uani 1 1 d . . . . .
H29 H -0.079853 0.566138 0.329241 0.043 Uiso 1 1 calc R U . . .
C30 C -0.1033(5) 0.4768(8) 0.2434(6) 0.038(3) Uani 1 1 d . . . . .
C31 C -0.0830(5) 0.4264(9) 0.1916(7) 0.047(3) Uani 1 1 d . . . . .
H31 H -0.106727 0.382993 0.160373 0.056 Uiso 1 1 calc R U . . .
C32 C -0.0260(5) 0.4409(8) 0.1860(6) 0.041(3) Uani 1 1 d . . . . .
H32 H -0.011314 0.405589 0.150831 0.050 Uiso 1 1 calc R U . . .
C33 C -0.1622(5) 0.4638(10) 0.2476(6) 0.047(3) Uani 1 1 d . . . . .
C34 C -0.2117(5) 0.4572(9) 0.2510(6) 0.044(3) Uani 1 1 d . . . . .
C35 C -0.2696(5) 0.4481(10) 0.2539(6) 0.042(3) Uani 1 1 d . . . . .
C40 C -0.3032(6) 0.3804(9) 0.2072(7) 0.047(3) Uani 1 1 d . . . . .
C41 C -0.3613(6) 0.3710(10) 0.2101(7) 0.048(3) Uani 1 1 d . . . . .
C42 C -0.3867(5) 0.4298(10) 0.2558(7) 0.050(4) Uani 1 1 d . . . . .
C43 C -0.3528(6) 0.4952(10) 0.3009(8) 0.055(4) Uani 1 1 d . . . . .
C44 C -0.2938(6) 0.5029(9) 0.2991(6) 0.045(3) Uani 1 1 d . . . . .
C45 C -0.2767(5) 0.3166(10) 0.1587(7) 0.060(4) Uani 1 1 d . . . . .
H45A H -0.299593 0.319097 0.110684 0.091 Uiso 1 1 calc R U . . .
H45B H -0.274854 0.248893 0.176089 0.091 Uiso 1 1 calc R U . . .
H45C H -0.238290 0.340107 0.157766 0.091 Uiso 1 1 calc R U . . .
C46 C -0.3957(5) 0.2950(11) 0.1619(7) 0.067(4) Uani 1 1 d . . . . .
H46A H -0.435882 0.301433 0.164499 0.101 Uiso 1 1 calc R U . . .
H46B H -0.382436 0.229169 0.177274 0.101 Uiso 1 1 calc R U . . .
H46C H -0.390898 0.305570 0.112813 0.101 Uiso 1 1 calc R U . . .
C47 C -0.3767(5) 0.5613(11) 0.3513(7) 0.070(5) Uani 1 1 d . . . . .
H47A H -0.356646 0.624160 0.355443 0.105 Uiso 1 1 calc R U . . .
H47B H -0.371883 0.530159 0.398071 0.105 Uiso 1 1 calc R U . . .
H47C H -0.417168 0.572378 0.332900 0.105 Uiso 1 1 calc R U . . .
C48 C -0.2564(5) 0.5741(10) 0.3507(7) 0.063(4) Uani 1 1 d . . . . .
H48A H -0.216568 0.564792 0.347433 0.094 Uiso 1 1 calc R U . . .
H48B H -0.261391 0.560971 0.399343 0.094 Uiso 1 1 calc R U . . .
H48C H -0.267697 0.641815 0.337890 0.094 Uiso 1 1 calc R U . . .
B1 B -0.4525(6) 0.4257(12) 0.2556(10) 0.055(5) Uani 1 1 d . . . . .
C49 C -0.4748(5) 0.3998(10) 0.3267(7) 0.052(4) Uani 1 1 d . . . . .
C50 C -0.5193(6) 0.4562(11) 0.3481(8) 0.064(4) Uani 1 1 d . . . . .
C51 C -0.5350(6) 0.4359(12) 0.4116(8) 0.065(4) Uani 1 1 d . . . . .
H51 H -0.564017 0.474653 0.425102 0.078 Uiso 1 1 calc R U . . .
C52 C -0.5108(6) 0.3616(12) 0.4577(8) 0.062(4) Uani 1 1 d . . . . .
C53 C -0.4678(5) 0.3098(11) 0.4371(7) 0.058(4) Uani 1 1 d . . . . .
H53 H -0.449961 0.258832 0.467004 0.069 Uiso 1 1 calc R U . . .
C54 C -0.4487(5) 0.3294(11) 0.3724(8) 0.058(4) Uani 1 1 d . . . . .
C55 C -0.5488(5) 0.5375(12) 0.3021(7) 0.077(5) Uani 1 1 d . . . . .
H55A H -0.568282 0.510329 0.256744 0.116 Uiso 1 1 calc R U . . .
H55B H -0.520745 0.586002 0.293500 0.116 Uiso 1 1 calc R U . . .
H55C H -0.576488 0.569147 0.326268 0.116 Uiso 1 1 calc R U . . .
C56 C -0.5317(6) 0.3397(11) 0.5250(7) 0.071(5) Uani 1 1 d . . . . .
H56A H -0.544774 0.400392 0.544005 0.106 Uiso 1 1 calc R U . . .
H56B H -0.500841 0.311342 0.560008 0.106 Uiso 1 1 calc R U . . .
H56C H -0.563218 0.292921 0.515056 0.106 Uiso 1 1 calc R U . . .
C57 C -0.4035(6) 0.2604(11) 0.3560(8) 0.079(5) Uani 1 1 d . . . . .
H57A H -0.418124 0.224695 0.311984 0.119 Uiso 1 1 calc R U . . .
H57B H -0.393096 0.213607 0.395088 0.119 Uiso 1 1 calc R U . . .
H57C H -0.369930 0.298154 0.350271 0.119 Uiso 1 1 calc R U . . .
C58 C -0.4949(6) 0.4445(11) 0.1847(7) 0.062(4) Uani 1 1 d . . . . .
C59 C -0.5428(6) 0.3846(12) 0.1613(9) 0.066(4) Uani 1 1 d . . . . .
C60 C -0.5811(6) 0.4021(13) 0.0982(9) 0.076(5) Uani 1 1 d . . . . .
H60 H -0.612511 0.359137 0.084930 0.092 Uiso 1 1 calc R U . . .
C61 C -0.5748(7) 0.4788(12) 0.0553(8) 0.065(4) Uani 1 1 d . . . . .
C62 C -0.5283(6) 0.5406(11) 0.0764(8) 0.067(4) Uani 1 1 d . . . . .
H62 H -0.523164 0.594709 0.047151 0.081 Uiso 1 1 calc R U . . .
C63 C -0.4888(6) 0.5252(11) 0.1397(8) 0.059(4) Uani 1 1 d . . . . .
C64 C -0.5539(6) 0.2959(11) 0.2049(8) 0.074(5) Uani 1 1 d . . . . .
H64A H -0.580826 0.251978 0.175388 0.111 Uiso 1 1 calc R U . . .
H64B H -0.569708 0.317655 0.245797 0.111 Uiso 1 1 calc R U . . .
H64C H -0.518176 0.261025 0.221683 0.111 Uiso 1 1 calc R U . . .
C65 C -0.6178(7) 0.5021(13) -0.0118(8) 0.101(6) Uani 1 1 d . . . . .
H65A H -0.597760 0.517770 -0.050417 0.151 Uiso 1 1 calc R U . . .
H65B H -0.640865 0.558307 -0.003053 0.151 Uiso 1 1 calc R U . . .
H65C H -0.642328 0.445098 -0.025166 0.151 Uiso 1 1 calc R U . . .
C66 C -0.4400(6) 0.5995(10) 0.1587(8) 0.078(5) Uani 1 1 d . . . . .
H66A H -0.404721 0.570081 0.150026 0.116 Uiso 1 1 calc R U . . .
H66B H -0.435548 0.617520 0.208914 0.116 Uiso 1 1 calc R U . . .
H66C H -0.448646 0.658297 0.129244 0.116 Uiso 1 1 calc R U . . .
B1A B -0.1270(7) 0.5468(13) 0.4920(7) 0.047(4) Uani 1 1 d . . . . .
F1A F -0.1086(3) 0.5654(6) 0.4290(4) 0.068(2) Uani 1 1 d . . . . .
F2A F -0.0817(3) 0.5278(5) 0.5453(4) 0.061(2) Uani 1 1 d . . . . .
F3A F -0.1595(3) 0.6221(5) 0.5079(4) 0.069(2) Uani 1 1 d . . . . .
F4A F -0.1604(3) 0.4608(6) 0.4817(4) 0.063(2) Uani 1 1 d . . . . .
C1S C 0.2288(7) 0.4653(13) 0.0386(8) 0.095(6) Uani 1 1 d . . . . .
H1SA H 0.193206 0.472458 0.056975 0.113 Uiso 1 1 calc R U . . .
H1SB H 0.256551 0.513040 0.063842 0.113 Uiso 1 1 calc R U . . .
Cl1S Cl 0.2157(2) 0.4916(5) -0.0519(3) 0.130(2) Uani 1 1 d . . . . .
Cl2S Cl 0.2553(2) 0.3463(5) 0.0561(3) 0.139(2) Uani 1 1 d . . . . .
C3S C -0.3137(8) 0.7735(16) 0.6863(11) 0.151(10) Uani 1 1 d . . . . .
H3SA H -0.274537 0.778062 0.712197 0.227 Uiso 1 1 calc R U . . .
H3SB H -0.336439 0.736535 0.714640 0.227 Uiso 1 1 calc R U . . .
H3SC H -0.329529 0.839554 0.677304 0.227 Uiso 1 1 calc R U . . .
C4S C -0.3149(7) 0.7209(15) 0.6153(10) 0.105(7) Uani 1 1 d . . . . .
H4SA H -0.351867 0.732774 0.583564 0.126 Uiso 1 1 calc R U . . .
H4SB H -0.284793 0.748003 0.592131 0.126 Uiso 1 1 calc R U . . .
C5S C -0.3060(6) 0.6120(13) 0.6259(8) 0.081(5) Uani 1 1 d . . . . .
H5SA H -0.336514 0.586138 0.648966 0.097 Uiso 1 1 calc R U . . .
H5SB H -0.269616 0.601586 0.659189 0.097 Uiso 1 1 calc R U . . .
C6S C -0.3051(6) 0.5510(13) 0.5580(8) 0.082(5) Uani 1 1 d . . . . .
H6SA H -0.341913 0.560027 0.525251 0.098 Uiso 1 1 calc R U . . .
H6SB H -0.275270 0.577874 0.534322 0.098 Uiso 1 1 calc R U . . .
C7S C -0.2947(7) 0.4416(12) 0.5693(9) 0.086(6) Uani 1 1 d . . . . .
H7SA H -0.257771 0.432869 0.601725 0.103 Uiso 1 1 calc R U . . .
H7SB H -0.324307 0.415217 0.593714 0.103 Uiso 1 1 calc R U . . .
C8S C -0.2944(7) 0.3813(13) 0.5046(8) 0.098(6) Uani 1 1 d . . . . .
H8SA H -0.333154 0.375750 0.477315 0.148 Uiso 1 1 calc R U . . .
H8SB H -0.279656 0.315849 0.518655 0.148 Uiso 1 1 calc R U . . .
H8SC H -0.270261 0.412752 0.475319 0.148 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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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
C7 Ir1 C18 86.4(4) . . ?
C7 Ir1 N1 81.1(5) . . ?
C18 Ir1 N1 94.7(4) . . ?
C7 Ir1 N2 94.9(4) . . ?
C18 Ir1 N2 79.4(4) . . ?
N1 Ir1 N2 173.1(4) . . ?
C7 Ir1 N4 97.1(4) . . ?
C18 Ir1 N4 174.2(4) . . ?
N1 Ir1 N4 90.4(3) . . ?
N2 Ir1 N4 95.6(3) . . ?
C7 Ir1 N3 173.2(4) . . ?
C18 Ir1 N3 100.3(4) . . ?
N1 Ir1 N3 98.1(4) . . ?
N2 Ir1 N3 86.5(3) . . ?
N4 Ir1 N3 76.2(4) . . ?
C5 N1 C1 118.9(12) . . ?
C5 N1 Ir1 126.7(9) . . ?
C1 N1 Ir1 114.4(9) . . ?
N1 C1 C2 119.7(13) . . ?
N1 C1 C6 112.8(12) . . ?
C2 C1 C6 127.5(13) . . ?
C3 C2 C1 118.7(13) . . ?
C2 C3 C4 122.2(13) . . ?
C3 C4 C5 117.6(13) . . ?
N1 C5 C4 122.8(13) . . ?
C7 C6 C11 123.7(12) . . ?
C7 C6 C1 116.8(12) . . ?
C11 C6 C1 119.5(13) . . ?
C6 C7 C8 115.1(11) . . ?
C6 C7 Ir1 114.8(9) . . ?
C8 C7 Ir1 130.1(10) . . ?
C9 C8 C7 124.0(13) . . ?
C8 C9 C10 119.5(13) . . ?
C9 C10 C11 120.8(13) . . ?
C10 C11 C6 116.9(13) . . ?
C12 N2 C16 119.7(11) . . ?
C12 N2 Ir1 117.4(9) . . ?
C16 N2 Ir1 122.8(8) . . ?
N2 C12 C13 120.7(13) . . ?
N2 C12 C17 112.1(12) . . ?
C13 C12 C17 127.1(13) . . ?
C14 C13 C12 120.0(13) . . ?
C13 C14 C15 119.2(13) . . ?
C14 C15 C16 120.5(13) . . ?
N2 C16 C15 119.7(11) . . ?
C22 C17 C18 121.4(14) . . ?
C22 C17 C12 121.9(13) . . ?
C18 C17 C12 116.6(12) . . ?
C17 C18 C19 117.3(12) . . ?
C17 C18 Ir1 114.2(10) . . ?
C19 C18 Ir1 128.3(10) . . ?
C18 C19 C20 122.7(14) . . ?
C21 C20 C19 116.5(14) . . ?
C22 C21 C20 122.5(14) . . ?
C21 C22 C17 119.4(15) . . ?
C27 N3 C23 118.8(10) . . ?
C27 N3 Ir1 125.9(8) . . ?
C23 N3 Ir1 115.2(7) . . ?
N3 C23 C24 120.8(12) . . ?
N3 C23 C28 114.4(10) . . ?
C24 C23 C28 124.8(12) . . ?
C23 C24 C25 117.9(13) . . ?
C26 C25 C24 120.2(12) . . ?
C25 C26 C27 118.9(13) . . ?
N3 C27 C26 123.2(12) . . ?
C28 N4 C32 119.2(10) . . ?
C28 N4 Ir1 115.9(8) . . ?
C32 N4 Ir1 124.8(8) . . ?
N4 C28 C29 121.3(11) . . ?
N4 C28 C23 117.2(10) . . ?
C29 C28 C23 121.5(11) . . ?
C30 C29 C28 118.7(10) . . ?
C31 C30 C29 119.9(11) . . ?
C31 C30 C33 117.7(11) . . ?
C29 C30 C33 122.4(11) . . ?
C30 C31 C32 117.9(11) . . ?
N4 C32 C31 122.7(11) . . ?
C34 C33 C30 177.2(15) . . ?
C33 C34 C35 178.8(16) . . ?
C44 C35 C34 121.4(12) . . ?
C44 C35 C40 120.0(12) . . ?
C34 C35 C40 118.6(12) . . ?
C41 C40 C35 118.6(12) . . ?
C41 C40 C45 120.7(12) . . ?
C35 C40 C45 120.6(12) . . ?
C42 C41 C40 121.3(12) . . ?
C42 C41 C46 121.1(12) . . ?
C40 C41 C46 117.6(12) . . ?
C43 C42 C41 118.7(12) . . ?
C43 C42 B1 119.3(13) . . ?
C41 C42 B1 121.9(13) . . ?
C42 C43 C44 119.9(12) . . ?
C42 C43 C47 122.1(12) . . ?
C44 C43 C47 118.1(13) . . ?
C35 C44 C43 121.4(13) . . ?
C35 C44 C48 119.3(12) . . ?
C43 C44 C48 119.3(12) . . ?
C58 B1 C42 118.9(14) . . ?
C58 B1 C49 120.8(12) . . ?
C42 B1 C49 120.3(13) . . ?
C54 C49 C50 117.8(12) . . ?
C54 C49 B1 121.0(12) . . ?
C50 C49 B1 120.9(12) . . ?
C51 C50 C49 119.4(14) . . ?
C51 C50 C55 119.4(13) . . ?
C49 C50 C55 121.2(13) . . ?
C50 C51 C52 124.0(14) . . ?
C53 C52 C51 115.8(13) . . ?
C53 C52 C56 122.6(15) . . ?
C51 C52 C56 121.5(13) . . ?
C52 C53 C54 122.6(14) . . ?
C49 C54 C53 120.3(13) . . ?
C49 C54 C57 124.2(13) . . ?
C53 C54 C57 115.2(13) . . ?
C59 C58 C63 115.2(14) . . ?
C59 C58 B1 122.6(14) . . ?
C63 C58 B1 122.2(14) . . ?
C60 C59 C58 122.7(15) . . ?
C60 C59 C64 117.2(14) . . ?
C58 C59 C64 120.1(14) . . ?
C61 C60 C59 121.8(16) . . ?
C60 C61 C62 117.7(15) . . ?
C60 C61 C65 122.5(15) . . ?
C62 C61 C65 119.7(15) . . ?
C61 C62 C63 122.1(15) . . ?
C62 C63 C58 120.6(14) . . ?
C62 C63 C66 117.6(13) . . ?
C58 C63 C66 121.7(14) . . ?
F3A B1A F2A 112.6(12) . . ?
F3A B1A F1A 110.4(12) . . ?
F2A B1A F1A 110.1(12) . . ?
F3A B1A F4A 109.0(12) . . ?
F2A B1A F4A 107.2(12) . . ?
F1A B1A F4A 107.2(11) . . ?
Cl1S C1S Cl2S 111.9(10) . . ?
C5S C4S C3S 111.3(17) . . ?
C4S C5S C6S 116.1(15) . . ?
C7S C6S C5S 115.8(14) . . ?
C8S C7S C6S 116.7(14) . . ?
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 C7 1.996(11) . ?
Ir1 C18 2.017(11) . ?
Ir1 N1 2.046(10) . ?
Ir1 N2 2.061(9) . ?
Ir1 N4 2.126(10) . ?
Ir1 N3 2.143(9) . ?
N1 C5 1.333(14) . ?
N1 C1 1.404(15) . ?
C1 C2 1.405(17) . ?
C1 C6 1.459(17) . ?
C2 C3 1.358(17) . ?
C3 C4 1.376(16) . ?
C4 C5 1.389(16) . ?
C6 C7 1.380(16) . ?
C6 C11 1.430(16) . ?
C7 C8 1.389(15) . ?
C8 C9 1.366(15) . ?
C9 C10 1.381(18) . ?
C10 C11 1.385(17) . ?
N2 C12 1.344(14) . ?
N2 C16 1.363(13) . ?
C12 C13 1.399(17) . ?
C12 C17 1.473(17) . ?
C13 C14 1.355(17) . ?
C14 C15 1.363(16) . ?
C15 C16 1.394(15) . ?
C17 C22 1.396(16) . ?
C17 C18 1.396(16) . ?
C18 C19 1.397(15) . ?
C19 C20 1.419(16) . ?
C20 C21 1.392(19) . ?
C21 C22 1.371(18) . ?
N3 C27 1.325(13) . ?
N3 C23 1.377(13) . ?
C23 C24 1.400(14) . ?
C23 C28 1.454(15) . ?
C24 C25 1.409(17) . ?
C25 C26 1.356(16) . ?
C26 C27 1.383(15) . ?
N4 C28 1.334(13) . ?
N4 C32 1.339(13) . ?
C28 C29 1.418(14) . ?
C29 C30 1.385(15) . ?
C30 C31 1.373(15) . ?
C30 C33 1.443(15) . ?
C31 C32 1.409(14) . ?
C33 C34 1.205(15) . ?
C34 C35 1.410(15) . ?
C35 C44 1.357(16) . ?
C35 C40 1.425(16) . ?
C40 C41 1.414(16) . ?
C40 C45 1.501(16) . ?
C41 C42 1.410(16) . ?
C41 C46 1.524(16) . ?
C42 C43 1.393(17) . ?
C42 B1 1.581(18) . ?
C43 C44 1.429(16) . ?
C43 C47 1.512(16) . ?
C44 C48 1.546(16) . ?
B1 C58 1.56(2) . ?
B1 C49 1.597(19) . ?
C49 C54 1.370(17) . ?
C49 C50 1.438(17) . ?
C50 C51 1.370(17) . ?
C50 C55 1.508(17) . ?
C51 C52 1.397(18) . ?
C52 C53 1.372(17) . ?
C52 C56 1.502(16) . ?
C53 C54 1.427(17) . ?
C54 C57 1.516(17) . ?
C58 C59 1.414(18) . ?
C58 C63 1.423(18) . ?
C59 C60 1.395(18) . ?
C59 C64 1.522(18) . ?
C60 C61 1.359(19) . ?
C61 C62 1.397(18) . ?
C61 C65 1.522(18) . ?
C62 C63 1.406(17) . ?
C63 C66 1.542(17) . ?
B1A F3A 1.359(17) . ?
B1A F2A 1.368(15) . ?
B1A F1A 1.388(15) . ?
B1A F4A 1.413(17) . ?
C1S Cl1S 1.741(14) . ?
C1S Cl2S 1.752(17) . ?
C3S C4S 1.53(2) . ?
C4S C5S 1.51(2) . ?
C5S C6S 1.549(19) . ?
C6S C7S 1.52(2) . ?
C7S C8S 1.490(19) . ?
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
C5 N1 C1 C2 -0.4(17) . . . . ?
Ir1 N1 C1 C2 179.3(9) . . . . ?
C5 N1 C1 C6 177.0(10) . . . . ?
Ir1 N1 C1 C6 -3.3(12) . . . . ?
N1 C1 C2 C3 0.0(18) . . . . ?
C6 C1 C2 C3 -177.0(12) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C1 N1 C5 C4 1.7(18) . . . . ?
Ir1 N1 C5 C4 -177.9(9) . . . . ?
C3 C4 C5 N1 -2.6(19) . . . . ?
N1 C1 C6 C7 3.1(15) . . . . ?
C2 C1 C6 C7 -179.8(12) . . . . ?
N1 C1 C6 C11 -178.7(10) . . . . ?
C2 C1 C6 C11 -1.6(19) . . . . ?
C11 C6 C7 C8 0.5(17) . . . . ?
C1 C6 C7 C8 178.5(10) . . . . ?
C11 C6 C7 Ir1 -179.5(9) . . . . ?
C1 C6 C7 Ir1 -1.4(13) . . . . ?
C6 C7 C8 C9 0.1(18) . . . . ?
Ir1 C7 C8 C9 -180.0(10) . . . . ?
C7 C8 C9 C10 -1(2) . . . . ?
C8 C9 C10 C11 2(2) . . . . ?
C9 C10 C11 C6 -1.5(19) . . . . ?
C7 C6 C11 C10 0.2(18) . . . . ?
C1 C6 C11 C10 -177.8(11) . . . . ?
C16 N2 C12 C13 -0.9(17) . . . . ?
Ir1 N2 C12 C13 177.0(9) . . . . ?
C16 N2 C12 C17 -178.5(10) . . . . ?
Ir1 N2 C12 C17 -0.5(13) . . . . ?
N2 C12 C13 C14 0.3(19) . . . . ?
C17 C12 C13 C14 177.5(12) . . . . ?
C12 C13 C14 C15 2(2) . . . . ?
C13 C14 C15 C16 -4.1(19) . . . . ?
C12 N2 C16 C15 -1.0(17) . . . . ?
Ir1 N2 C16 C15 -178.8(8) . . . . ?
C14 C15 C16 N2 3.5(18) . . . . ?
N2 C12 C17 C22 -179.6(11) . . . . ?
C13 C12 C17 C22 3(2) . . . . ?
N2 C12 C17 C18 -3.0(16) . . . . ?
C13 C12 C17 C18 179.7(12) . . . . ?
C22 C17 C18 C19 -3.0(18) . . . . ?
C12 C17 C18 C19 -179.7(11) . . . . ?
C22 C17 C18 Ir1 -178.3(10) . . . . ?
C12 C17 C18 Ir1 5.1(14) . . . . ?
C17 C18 C19 C20 3.7(19) . . . . ?
Ir1 C18 C19 C20 178.2(10) . . . . ?
C18 C19 C20 C21 -4(2) . . . . ?
C19 C20 C21 C22 3(2) . . . . ?
C20 C21 C22 C17 -3(2) . . . . ?
C18 C17 C22 C21 3(2) . . . . ?
C12 C17 C22 C21 179.1(13) . . . . ?
C27 N3 C23 C24 5.5(16) . . . . ?
Ir1 N3 C23 C24 -170.3(8) . . . . ?
C27 N3 C23 C28 -176.2(10) . . . . ?
Ir1 N3 C23 C28 8.0(12) . . . . ?
N3 C23 C24 C25 -4.0(17) . . . . ?
C28 C23 C24 C25 177.9(11) . . . . ?
C23 C24 C25 C26 1.7(18) . . . . ?
C24 C25 C26 C27 -1.0(19) . . . . ?
C23 N3 C27 C26 -4.8(17) . . . . ?
Ir1 N3 C27 C26 170.5(9) . . . . ?
C25 C26 C27 N3 2.6(19) . . . . ?
C32 N4 C28 C29 -2.5(17) . . . . ?
Ir1 N4 C28 C29 173.6(8) . . . . ?
C32 N4 C28 C23 175.2(10) . . . . ?
Ir1 N4 C28 C23 -8.7(13) . . . . ?
N3 C23 C28 N4 0.4(15) . . . . ?
C24 C23 C28 N4 178.6(11) . . . . ?
N3 C23 C28 C29 178.1(10) . . . . ?
C24 C23 C28 C29 -3.7(17) . . . . ?
N4 C28 C29 C30 -2.1(17) . . . . ?
C23 C28 C29 C30 -179.7(10) . . . . ?
C28 C29 C30 C31 5.2(17) . . . . ?
C28 C29 C30 C33 -176.9(11) . . . . ?
C29 C30 C31 C32 -3.7(18) . . . . ?
C33 C30 C31 C32 178.3(11) . . . . ?
C28 N4 C32 C31 4.1(18) . . . . ?
Ir1 N4 C32 C31 -171.6(9) . . . . ?
C30 C31 C32 N4 -1.0(19) . . . . ?
C44 C35 C40 C41 -1.0(19) . . . . ?
C34 C35 C40 C41 179.9(12) . . . . ?
C44 C35 C40 C45 -177.8(12) . . . . ?
C34 C35 C40 C45 3.2(18) . . . . ?
C35 C40 C41 C42 2.6(19) . . . . ?
C45 C40 C41 C42 179.4(12) . . . . ?
C35 C40 C41 C46 -177.4(11) . . . . ?
C45 C40 C41 C46 -0.6(19) . . . . ?
C40 C41 C42 C43 -3(2) . . . . ?
C46 C41 C42 C43 177.3(12) . . . . ?
C40 C41 C42 B1 175.4(12) . . . . ?
C46 C41 C42 B1 -5(2) . . . . ?
C41 C42 C43 C44 1.2(19) . . . . ?
B1 C42 C43 C44 -177.0(12) . . . . ?
C41 C42 C43 C47 179.6(12) . . . . ?
B1 C42 C43 C47 1(2) . . . . ?
C34 C35 C44 C43 178.6(12) . . . . ?
C40 C35 C44 C43 -0.4(19) . . . . ?
C34 C35 C44 C48 -2.4(18) . . . . ?
C40 C35 C44 C48 178.6(11) . . . . ?
C42 C43 C44 C35 0(2) . . . . ?
C47 C43 C44 C35 -178.1(12) . . . . ?
C42 C43 C44 C48 -178.6(11) . . . . ?
C47 C43 C44 C48 2.9(18) . . . . ?
C43 C42 B1 C58 122.3(15) . . . . ?
C41 C42 B1 C58 -55.8(19) . . . . ?
C43 C42 B1 C49 -59.4(18) . . . . ?
C41 C42 B1 C49 122.5(15) . . . . ?
C58 B1 C49 C54 138.9(15) . . . . ?
C42 B1 C49 C54 -39(2) . . . . ?
C58 B1 C49 C50 -47(2) . . . . ?
C42 B1 C49 C50 134.3(14) . . . . ?
C54 C49 C50 C51 -2(2) . . . . ?
B1 C49 C50 C51 -175.9(13) . . . . ?
C54 C49 C50 C55 177.8(14) . . . . ?
B1 C49 C50 C55 4(2) . . . . ?
C49 C50 C51 C52 -1(2) . . . . ?
C55 C50 C51 C52 179.3(14) . . . . ?
C50 C51 C52 C53 2(2) . . . . ?
C50 C51 C52 C56 -177.1(14) . . . . ?
C51 C52 C53 C54 0(2) . . . . ?
C56 C52 C53 C54 178.7(13) . . . . ?
C50 C49 C54 C53 4(2) . . . . ?
B1 C49 C54 C53 177.5(13) . . . . ?
C50 C49 C54 C57 176.6(13) . . . . ?
B1 C49 C54 C57 -10(2) . . . . ?
C52 C53 C54 C49 -3(2) . . . . ?
C52 C53 C54 C57 -176.0(13) . . . . ?
C42 B1 C58 C59 134.3(15) . . . . ?
C49 B1 C58 C59 -44(2) . . . . ?
C42 B1 C58 C63 -48(2) . . . . ?
C49 B1 C58 C63 134.1(14) . . . . ?
C63 C58 C59 C60 1(2) . . . . ?
B1 C58 C59 C60 179.2(14) . . . . ?
C63 C58 C59 C64 179.9(13) . . . . ?
B1 C58 C59 C64 -2(2) . . . . ?
C58 C59 C60 C61 -1(3) . . . . ?
C64 C59 C60 C61 -179.5(14) . . . . ?
C59 C60 C61 C62 0(2) . . . . ?
C59 C60 C61 C65 -176.8(15) . . . . ?
C60 C61 C62 C63 0(2) . . . . ?
C65 C61 C62 C63 176.9(14) . . . . ?
C61 C62 C63 C58 0(2) . . . . ?
C61 C62 C63 C66 -178.4(13) . . . . ?
C59 C58 C63 C62 -1(2) . . . . ?
B1 C58 C63 C62 -179.2(13) . . . . ?
C59 C58 C63 C66 177.9(13) . . . . ?
B1 C58 C63 C66 0(2) . . . . ?
C3S C4S C5S C6S -178.8(14) . . . . ?
C4S C5S C6S C7S 178.6(14) . . . . ?
C5S C6S C7S C8S 179.3(14) . . . . ?
