#------------------------------------------------------------------------------
#$Date: 2020-10-06 09:59:02 +0300 (Tue, 06 Oct 2020) $
#$Revision: 257284 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/82/1558254.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_1558254
loop_
_publ_author_name
'Wang, Danfeng'
'Malmberg, Robert'
'Pernik, Indrek'
'Prasad, Shyamal K. K.'
'Roemer, Max'
'Venkatesan, Koushik'
'Schmidt, Timothy W.'
'Keaveney, Sinead T.'
'Messerle, Barbara A.'
_publ_section_title
;
 Development of tethered dual catalysts: synergy between photo- and
 transition metal catalysts for enhanced catalysis.
;
_journal_issue                   24
_journal_name_full               'Chemical science'
_journal_page_first              6256
_journal_page_last               6267
_journal_paper_doi               10.1039/d0sc02703k
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety
'C36 H40 B Cl F2 Ir N6, C24 H20 B, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C60.5 H61 B2 Cl2 F2 Ir N6'
_chemical_formula_weight         1194.87
_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_creation_date             2019-07-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-23 deposited with the CCDC.	2020-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.255(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4813(8)
_cell_length_b                   27.5680(13)
_cell_length_c                   12.5577(7)
_cell_measurement_reflns_used    9056
_cell_measurement_temperature    149.62
_cell_measurement_theta_max      26.959
_cell_measurement_theta_min      2.232
_cell_volume                     5530.0(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      149.62
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            76548
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.130
_diffrn_reflns_theta_min         2.232
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.562
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1336 before and 0.0885 after correction. The Ratio of minimum to maximum transmission is 0.6613. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       plate
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.338
_exptl_crystal_size_mid          0.267
_exptl_crystal_size_min          0.114
_refine_diff_density_max         2.304
_refine_diff_density_min         -1.168
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     712
_refine_ls_number_reflns         12187
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0356
_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)+(0.0320P)²+8.9442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0899
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10111
_reflns_number_total             12187
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02703k2.cif
_cod_data_source_block           indrek_18dec17_0ma_a
_cod_depositor_comments
;Adding full bibliography for 1558253--1558256.cif.

 Adding full bibliography for 1558253--1558256.cif.
;
_cod_original_formula_sum        'C60.50 H61 B2 Cl2 F2 Ir N6'
_cod_database_code               1558254
_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   0.759
_shelx_estimated_absorpt_t_min   0.478
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl0A-C0AA = Cl3-C27 = Cl2-C27 = Cl1A-C0AA
 1.77 with sigma of 0.02
 Cl1A-Cl0A = Cl3-Cl2
 2.92 with sigma of 0.02
 Cl1A-C0AA \\sim Cl0A-C0AA
 with sigma of 0.02
 Cl2-C27 \\sim Cl3-C27
 with sigma of 0.02
 Cl1A-Cl0A \\sim Cl2-Cl3
 with sigma of 0.02
 Cl0A-C0AA \\sim Cl3-C27 \\sim Cl2-C27 \\sim Cl1A-C0AA
 with sigma of 0.02
3. Rigid bond restraints
 C0AA, Cl0A, Cl1A, Cl2, C27, Cl3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Fixed Sof: Cl0A(0.25) Cl1A(0.25) C0AA(0.25) H0AA(0.25) H0AB(0.25) Cl2(0.25)
 Cl3(0.25) C27(0.25) H27B(0.25) H27A(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C0AA(H0AA,H0AB), C27(H27B,H27A)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C22(H22),
 C24(H24), C25(H25), C26(H26), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A),
  C8A(H8A), C9A(H9A), C10A(H10G), C11A(H11D), C12A(H12D), C14A(H14A),
 C15A(H15A), C16A(H16A), C17A(H17A), C18A(H18A), C20A(H20A), C21A(H21A),
 C22A(H22A), C23A(H23C), C24A(H24A)
5.c Idealised Me refined as rotating group:
 C6CP(H6CA,H6CB,H6CC), C7CP(H7CA,H7CB,H7CC), C8CP(H8CA,H8CB,H8CC), C9CP(H9CA,
 H9CB,H9CC), C10(H10A,H10B,H10C), C10C(H10D,H10E,H10F), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
B1 B 0.9379(3) 0.18078(18) 0.2730(5) 0.0349(11) Uani 1 1 d . . . . .
C1 C 0.8933(3) 0.11093(15) 0.3813(4) 0.0378(10) Uani 1 1 d . . . . .
C1CP C 0.3466(3) 0.34911(14) 0.8498(3) 0.0258(8) Uani 1 1 d . . . . .
Cl1 Cl 0.35482(6) 0.25008(3) 0.70221(8) 0.0288(2) Uani 1 1 d . . . . .
F1 F 1.02273(16) 0.18057(11) 0.3247(3) 0.0574(8) Uani 1 1 d . . . . .
Ir1 Ir 0.34026(2) 0.33579(2) 0.67704(2) 0.01742(5) Uani 1 1 d . . . . .
N1 N 0.8886(2) 0.15730(11) 0.3484(3) 0.0289(8) Uani 1 1 d . . . . .
C2 C 0.8364(3) 0.10273(16) 0.4450(4) 0.0439(12) Uani 1 1 d . . . . .
H2 H 0.829075 0.072984 0.479680 0.053 Uiso 1 1 calc R . . . .
C2CP C 0.4165(2) 0.37163(14) 0.8186(3) 0.0236(8) Uani 1 1 d . . . . .
F2 F 0.9242(2) 0.15611(10) 0.1748(3) 0.0615(9) Uani 1 1 d . . . . .
N2 N 0.9084(2) 0.23353(11) 0.2547(3) 0.0256(7) Uani 1 1 d . . . . .
C3 C 0.7925(3) 0.14475(16) 0.4494(4) 0.0351(10) Uani 1 1 d . . . . .
C3CP C 0.3821(3) 0.40758(13) 0.7356(3) 0.0265(9) Uani 1 1 d . . . . .
N3 N 0.4180(2) 0.32802(10) 0.5686(2) 0.0209(7) Uani 1 1 d . . . . .
C4 C 0.8262(2) 0.18043(15) 0.3887(3) 0.0275(8) Uani 1 1 d . . . . .
C4CP C 0.2928(3) 0.40523(14) 0.7128(3) 0.0271(9) Uani 1 1 d . . . . .
N4 N 0.3905(2) 0.33976(10) 0.4604(3) 0.0198(6) Uani 1 1 d . . . . .
C5 C 0.8070(2) 0.22865(14) 0.3653(3) 0.0234(8) Uani 1 1 d . . . . .
C5CP C 0.2703(2) 0.36878(14) 0.7828(3) 0.0261(8) Uani 1 1 d . . . . .
N5 N 0.2437(2) 0.33377(11) 0.4364(3) 0.0223(7) Uani 1 1 d . . . . .
C6 C 0.8498(2) 0.25629(13) 0.3026(3) 0.0234(8) Uani 1 1 d . . . . .
C6CP C 0.3547(3) 0.31044(16) 0.9353(4) 0.0382(11) Uani 1 1 d . . . . .
H6CA H 0.305067 0.289521 0.917407 0.057 Uiso 1 1 calc GR . . . .
H6CB H 0.359459 0.325474 1.007263 0.057 Uiso 1 1 calc GR . . . .
H6CC H 0.404738 0.290968 0.937133 0.057 Uiso 1 1 calc GR . . . .
N6 N 0.24430(19) 0.31812(11) 0.5386(2) 0.0211(6) Uani 1 1 d . . . . .
C7 C 0.8461(3) 0.30580(15) 0.2727(3) 0.0296(9) Uani 1 1 d . . . . .
C7CP C 0.5063(3) 0.36394(17) 0.8724(4) 0.0409(11) Uani 1 1 d . . . . .
H7CA H 0.524138 0.387356 0.932331 0.061 Uiso 1 1 calc GR . . . .
H7CB H 0.539616 0.368463 0.818453 0.061 Uiso 1 1 calc GR . . . .
H7CC H 0.514375 0.330920 0.902040 0.061 Uiso 1 1 calc GR . . . .
C8 C 0.9017(3) 0.31148(16) 0.2058(4) 0.0357(10) Uani 1 1 d . . . . .
H8 H 0.912514 0.340937 0.172523 0.043 Uiso 1 1 calc R . . . .
C8CP C 0.4321(3) 0.44182(15) 0.6840(4) 0.0406(11) Uani 1 1 d . . . . .
H8CA H 0.484585 0.426214 0.679763 0.061 Uiso 1 1 calc GR . . . .
H8CB H 0.444417 0.471294 0.728714 0.061 Uiso 1 1 calc GR . . . .
H8CC H 0.399766 0.450312 0.609916 0.061 Uiso 1 1 calc GR . . . .
C9 C 0.9384(3) 0.26701(15) 0.1959(3) 0.0319(9) Uani 1 1 d . . . . .
C9CP C 0.2317(3) 0.43594(16) 0.6323(4) 0.0402(11) Uani 1 1 d . . . . .
H9CA H 0.260476 0.451612 0.581862 0.060 Uiso 1 1 calc GR . . . .
H9CB H 0.208472 0.460799 0.672097 0.060 Uiso 1 1 calc GR . . . .
H9CC H 0.186365 0.415474 0.590461 0.060 Uiso 1 1 calc GR . . . .
C10 C 0.9495(4) 0.07469(17) 0.3471(5) 0.0542(14) Uani 1 1 d . . . . .
H10A H 0.922357 0.062061 0.274095 0.081 Uiso 1 1 calc GR . . . .
H10B H 0.960588 0.047927 0.400085 0.081 Uiso 1 1 calc GR . . . .
H10C H 1.002438 0.090344 0.344794 0.081 Uiso 1 1 calc GR . . . .
C10C C 0.1844(3) 0.35644(18) 0.7910(4) 0.0422(11) Uani 1 1 d . . . . .
H10D H 0.182412 0.322292 0.811938 0.063 Uiso 1 1 calc GR . . . .
H10E H 0.144778 0.361870 0.719777 0.063 Uiso 1 1 calc GR . . . .
H10F H 0.169139 0.377010 0.846711 0.063 Uiso 1 1 calc GR . . . .
C11 C 0.7227(3) 0.14978(18) 0.5052(4) 0.0449(12) Uani 1 1 d . . . . .
H11A H 0.709686 0.117952 0.531583 0.067 Uiso 1 1 calc GR . . . .
H11B H 0.673028 0.162626 0.453045 0.067 Uiso 1 1 calc GR . . . .
H11C H 0.739547 0.172050 0.567563 0.067 Uiso 1 1 calc GR . . . .
C12 C 0.7958(3) 0.34575(16) 0.3065(4) 0.0425(12) Uani 1 1 d . . . . .
H12A H 0.736017 0.338584 0.279639 0.064 Uiso 1 1 calc GR . . . .
H12B H 0.808585 0.376527 0.275140 0.064 Uiso 1 1 calc GR . . . .
H12C H 0.810006 0.348210 0.386833 0.064 Uiso 1 1 calc GR . . . .
C13 C 0.9984(3) 0.25373(18) 0.1282(4) 0.0439(12) Uani 1 1 d . . . . .
H13A H 1.055305 0.263108 0.167417 0.066 Uiso 1 1 calc GR . . . .
H13B H 0.982876 0.270759 0.057580 0.066 Uiso 1 1 calc GR . . . .
H13C H 0.996390 0.218633 0.115337 0.066 Uiso 1 1 calc GR . . . .
C14 C 0.7344(2) 0.25094(13) 0.3990(3) 0.0231(8) Uani 1 1 d . . . . .
C15 C 0.6582(3) 0.25374(17) 0.3194(3) 0.0348(10) Uani 1 1 d . . . . .
H15 H 0.655409 0.243739 0.246218 0.042 Uiso 1 1 calc R . . . .
C16 C 0.5872(3) 0.27093(15) 0.3467(4) 0.0316(9) Uani 1 1 d . . . . .
H16 H 0.535487 0.271389 0.292623 0.038 Uiso 1 1 calc R . . . .
C17 C 0.5905(2) 0.28760(13) 0.4522(3) 0.0222(8) Uani 1 1 d . . . . .
C18 C 0.6672(2) 0.28694(14) 0.5292(3) 0.0262(8) Uani 1 1 d . . . . .
H18 H 0.670862 0.299272 0.600857 0.031 Uiso 1 1 calc R . . . .
C19 C 0.7389(2) 0.26851(14) 0.5034(3) 0.0269(8) Uani 1 1 d . . . . .
H19 H 0.790633 0.268060 0.557372 0.032 Uiso 1 1 calc R . . . .
C20 C 0.4475(2) 0.32742(12) 0.4050(3) 0.0214(8) Uani 1 1 d . . . . .
H20 H 0.442555 0.332211 0.328790 0.026 Uiso 1 1 calc R . . . .
C21 C 0.5141(2) 0.30662(12) 0.4784(3) 0.0205(8) Uani 1 1 d . . . . .
C22 C 0.4922(2) 0.30789(13) 0.5783(3) 0.0210(8) Uani 1 1 d . . . . .
H22 H 0.526325 0.295790 0.645315 0.025 Uiso 1 1 calc R . . . .
C23 C 0.3115(2) 0.36439(13) 0.4214(3) 0.0240(8) Uani 1 1 d . . . . .
H23A H 0.303103 0.372383 0.342611 0.029 Uiso 1 1 calc R . . . .
H23B H 0.311926 0.395086 0.462488 0.029 Uiso 1 1 calc R . . . .
C24 C 0.1784(3) 0.28913(15) 0.5266(4) 0.0308(9) Uani 1 1 d . . . . .
H24 H 0.162521 0.272836 0.584932 0.037 Uiso 1 1 calc R . . . .
C25 C 0.1359(3) 0.28591(18) 0.4163(4) 0.0434(11) Uani 1 1 d . . . . .
H25 H 0.086756 0.267647 0.385732 0.052 Uiso 1 1 calc R . . . .
C26 C 0.1794(3) 0.31442(18) 0.3616(4) 0.0387(10) Uani 1 1 d . . . . .
H26 H 0.166644 0.319684 0.284525 0.046 Uiso 1 1 calc R . . . .
B1A B 0.3104(3) 0.46569(15) 0.1899(4) 0.0254(9) Uani 1 1 d . . . . .
C1A C 0.2936(2) 0.51048(14) 0.2678(3) 0.0271(8) Uani 1 1 d . . . . .
C2A C 0.3154(3) 0.55842(14) 0.2507(4) 0.0321(9) Uani 1 1 d . . . . .
H2A H 0.340357 0.564878 0.191575 0.039 Uiso 1 1 calc R . . . .
C3A C 0.3025(3) 0.59662(15) 0.3149(4) 0.0405(11) Uani 1 1 d . . . . .
H3A H 0.318293 0.628519 0.299566 0.049 Uiso 1 1 calc R . . . .
C4A C 0.2667(3) 0.58859(16) 0.4018(4) 0.0407(11) Uani 1 1 d . . . . .
H4A H 0.256387 0.614861 0.445646 0.049 Uiso 1 1 calc R . . . .
C5A C 0.2462(3) 0.54194(17) 0.4239(4) 0.0440(12) Uani 1 1 d . . . . .
H5A H 0.222571 0.535650 0.484324 0.053 Uiso 1 1 calc R . . . .
C6A C 0.2601(3) 0.50406(15) 0.3577(4) 0.0373(10) Uani 1 1 d . . . . .
H6A H 0.245889 0.472109 0.374981 0.045 Uiso 1 1 calc R . . . .
C7A C 0.2333(3) 0.42598(14) 0.1681(3) 0.0314(9) Uani 1 1 d . . . . .
C8A C 0.1518(3) 0.44002(17) 0.1684(4) 0.0458(12) Uani 1 1 d . . . . .
H8A H 0.143700 0.470522 0.199511 0.055 Uiso 1 1 calc R . . . .
C9A C 0.0821(3) 0.4113(2) 0.1253(5) 0.0579(15) Uani 1 1 d . . . . .
H9A H 0.027911 0.422574 0.126984 0.070 Uiso 1 1 calc R . . . .
C10A C 0.0908(4) 0.3674(2) 0.0809(5) 0.0573(15) Uani 1 1 d . . . . .
H10G H 0.042963 0.348335 0.048767 0.069 Uiso 1 1 calc R . . . .
C11A C 0.1708(4) 0.35062(17) 0.0832(4) 0.0466(13) Uani 1 1 d . . . . .
H11D H 0.178086 0.319418 0.054819 0.056 Uiso 1 1 calc R . . . .
C12A C 0.2403(3) 0.37967(15) 0.1272(3) 0.0356(10) Uani 1 1 d . . . . .
H12D H 0.294483 0.367340 0.129359 0.043 Uiso 1 1 calc R . . . .
C13A C 0.4034(3) 0.44169(13) 0.2459(3) 0.0264(8) Uani 1 1 d . . . . .
C14A C 0.4481(3) 0.45104(13) 0.3537(3) 0.0288(9) Uani 1 1 d . . . . .
H14A H 0.421910 0.469898 0.399093 0.035 Uiso 1 1 calc R . . . .
C15A C 0.5289(3) 0.43426(14) 0.3982(4) 0.0351(10) Uani 1 1 d . . . . .
H15A H 0.556683 0.441643 0.472114 0.042 Uiso 1 1 calc R . . . .
C16A C 0.5684(3) 0.40671(15) 0.3340(4) 0.0374(11) Uani 1 1 d . . . . .
H16A H 0.623965 0.395482 0.362857 0.045 Uiso 1 1 calc R . . . .
C17A C 0.5263(3) 0.39563(15) 0.2272(4) 0.0385(11) Uani 1 1 d . . . . .
H17A H 0.552637 0.376127 0.183083 0.046 Uiso 1 1 calc R . . . .
C18A C 0.4461(3) 0.41284(14) 0.1844(4) 0.0323(10) Uani 1 1 d . . . . .
H18A H 0.418602 0.404927 0.110727 0.039 Uiso 1 1 calc R . . . .
C19A C 0.3110(3) 0.48660(13) 0.0658(3) 0.0275(8) Uani 1 1 d . . . . .
C20A C 0.3830(3) 0.50630(14) 0.0420(4) 0.0334(10) Uani 1 1 d . . . . .
H20A H 0.433341 0.506828 0.098629 0.040 Uiso 1 1 calc R . . . .
C21A C 0.3846(3) 0.52507(15) -0.0601(4) 0.0382(11) Uani 1 1 d . . . . .
H21A H 0.435126 0.537606 -0.072506 0.046 Uiso 1 1 calc R . . . .
C22A C 0.3118(3) 0.52539(16) -0.1438(4) 0.0432(12) Uani 1 1 d . . . . .
H22A H 0.311835 0.538252 -0.213938 0.052 Uiso 1 1 calc R . . . .
C23A C 0.2394(3) 0.50678(17) -0.1237(4) 0.0444(11) Uani 1 1 d . . . . .
H23C H 0.189029 0.507170 -0.180152 0.053 Uiso 1 1 calc R . . . .
C24A C 0.2395(3) 0.48741(15) -0.0213(3) 0.0337(9) Uani 1 1 d . . . . .
H24A H 0.188946 0.474211 -0.010274 0.040 Uiso 1 1 calc R . . . .
Cl0A Cl 0.9997(4) 0.3941(3) 0.4962(5) 0.0521(15) Uani 0.25 1 d D U P A 1
Cl1A Cl 0.9589(5) 0.4616(3) 0.3153(6) 0.092(2) Uani 0.25 1 d D U P A 1
C0AA C 1.0284(11) 0.4183(7) 0.3863(12) 0.056(5) Uani 0.25 1 d D U P A 1
H0AA H 1.033366 0.391777 0.335063 0.067 Uiso 0.25 1 calc R . P A 1
H0AB H 1.084363 0.433335 0.412128 0.067 Uiso 0.25 1 calc R . P A 1
Cl2 Cl 0.9264(5) 0.4649(2) 0.4099(6) 0.079(2) Uani 0.25 1 d D U P B 2
Cl3 Cl 1.0211(4) 0.3779(2) 0.4664(5) 0.0457(15) Uani 0.25 1 d D U P B 2
C27 C 0.9710(10) 0.4238(4) 0.5121(11) 0.028(3) Uani 0.25 1 d D U P B 2
H27B H 1.011307 0.441198 0.571405 0.034 Uiso 0.25 1 calc R . P B 2
H27A H 0.926618 0.410245 0.543904 0.034 Uiso 0.25 1 calc R . P B 2
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'
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'
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
F1 B1 N1 109.5(4) . . ?
F1 B1 N2 108.6(4) . . ?
F2 B1 F1 109.8(4) . . ?
F2 B1 N1 110.5(4) . . ?
F2 B1 N2 111.0(4) . . ?
N2 B1 N1 107.3(3) . . ?
N1 C1 C2 109.6(4) . . ?
N1 C1 C10 122.8(4) . . ?
C2 C1 C10 127.5(4) . . ?
C2CP C1CP Ir1 69.4(2) . . ?
C2CP C1CP C6CP 124.4(4) . . ?
C5CP C1CP Ir1 70.1(2) . . ?
C5CP C1CP C2CP 108.7(3) . . ?
C5CP C1CP C6CP 126.9(4) . . ?
C6CP C1CP Ir1 124.7(3) . . ?
C1CP Ir1 Cl1 93.24(11) . . ?
C2CP Ir1 C1CP 39.03(14) . . ?
C2CP Ir1 Cl1 109.05(11) . . ?
C2CP Ir1 C3CP 39.24(15) . . ?
C2CP Ir1 C4CP 65.64(15) . . ?
C2CP Ir1 C5CP 65.78(14) . . ?
C3CP Ir1 C1CP 64.79(14) . . ?
C3CP Ir1 Cl1 147.83(12) . . ?
N3 Ir1 C1CP 140.98(14) . . ?
N3 Ir1 Cl1 85.83(8) . . ?
N3 Ir1 C2CP 104.95(13) . . ?
N3 Ir1 C3CP 96.86(13) . . ?
N3 Ir1 C4CP 122.45(13) . . ?
N3 Ir1 C5CP 160.90(13) . . ?
N3 Ir1 N6 83.97(12) . . ?
C4CP Ir1 C1CP 64.76(15) . . ?
C4CP Ir1 Cl1 151.71(10) . . ?
C4CP Ir1 C3CP 38.66(15) . . ?
C4CP Ir1 C5CP 39.02(14) . . ?
C5CP Ir1 C1CP 38.64(15) . . ?
C5CP Ir1 Cl1 112.73(11) . . ?
C5CP Ir1 C3CP 65.17(14) . . ?
N6 Ir1 C1CP 134.87(13) . . ?
N6 Ir1 Cl1 84.87(9) . . ?
N6 Ir1 C2CP 163.70(13) . . ?
N6 Ir1 C3CP 127.30(14) . . ?
N6 Ir1 C4CP 98.08(14) . . ?
N6 Ir1 C5CP 101.49(13) . . ?
C1 N1 B1 126.4(4) . . ?
C1 N1 C4 108.3(3) . . ?
C4 N1 B1 125.1(3) . . ?
C3 C2 C1 108.8(4) . . ?
C1CP C2CP Ir1 71.6(2) . . ?
C1CP C2CP C3CP 107.0(3) . . ?
C1CP C2CP C7CP 126.0(4) . . ?
C3CP C2CP Ir1 71.0(2) . . ?
C3CP C2CP C7CP 126.5(4) . . ?
C7CP C2CP Ir1 128.8(3) . . ?
C6 N2 B1 125.8(3) . . ?
C9 N2 B1 125.9(3) . . ?
C9 N2 C6 108.2(3) . . ?
C2 C3 C4 106.2(4) . . ?
C2 C3 C11 124.8(4) . . ?
C4 C3 C11 128.9(4) . . ?
C2CP C3CP Ir1 69.8(2) . . ?
C2CP C3CP C8CP 125.6(4) . . ?
C4CP C3CP Ir1 70.4(2) . . ?
C4CP C3CP C2CP 108.3(3) . . ?
C4CP C3CP C8CP 126.1(4) . . ?
C8CP C3CP Ir1 126.3(3) . . ?
N4 N3 Ir1 121.1(2) . . ?
C22 N3 Ir1 133.0(3) . . ?
C22 N3 N4 105.4(3) . . ?
N1 C4 C3 107.0(4) . . ?
C5 C4 N1 120.7(3) . . ?
C5 C4 C3 132.3(4) . . ?
C3CP C4CP Ir1 71.0(2) . . ?
C3CP C4CP C5CP 108.4(4) . . ?
C3CP C4CP C9CP 126.6(4) . . ?
C5CP C4CP Ir1 70.7(2) . . ?
C5CP C4CP C9CP 125.0(4) . . ?
C9CP C4CP Ir1 125.3(3) . . ?
N3 N4 C23 120.1(3) . . ?
C20 N4 N3 110.7(3) . . ?
C20 N4 C23 129.2(3) . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 C14 119.5(3) . . ?
C6 C5 C14 118.9(3) . . ?
C1CP C5CP Ir1 71.3(2) . . ?
C1CP C5CP C4CP 107.5(3) . . ?
C1CP C5CP C10C 125.8(4) . . ?
C4CP C5CP Ir1 70.3(2) . . ?
C4CP C5CP C10C 126.5(4) . . ?
C10C C5CP Ir1 127.5(3) . . ?
N6 N5 C23 118.9(3) . . ?
C26 N5 N6 111.0(3) . . ?
C26 N5 C23 130.0(3) . . ?
N2 C6 C7 107.9(3) . . ?
C5 C6 N2 119.4(3) . . ?
C5 C6 C7 132.7(3) . . ?
N5 N6 Ir1 122.7(2) . . ?
C24 N6 Ir1 131.6(3) . . ?
C24 N6 N5 105.6(3) . . ?
C6 C7 C12 128.6(4) . . ?
C8 C7 C6 106.1(3) . . ?
C8 C7 C12 125.3(4) . . ?
C9 C8 C7 108.7(4) . . ?
N2 C9 C8 109.2(3) . . ?
N2 C9 C13 121.6(4) . . ?
C8 C9 C13 129.1(4) . . ?
C15 C14 C5 117.3(3) . . ?
C19 C14 C5 123.5(3) . . ?
C19 C14 C15 119.1(3) . . ?
C16 C15 C14 120.5(4) . . ?
C15 C16 C17 120.8(4) . . ?
C16 C17 C21 119.7(4) . . ?
C18 C17 C16 118.3(3) . . ?
C18 C17 C21 122.0(3) . . ?
C17 C18 C19 121.3(3) . . ?
C14 C19 C18 119.8(4) . . ?
N4 C20 C21 107.7(3) . . ?
C20 C21 C17 125.8(3) . . ?
C20 C21 C22 104.6(3) . . ?
C22 C21 C17 129.6(4) . . ?
N3 C22 C21 111.6(3) . . ?
N4 C23 N5 110.0(3) . . ?
N6 C24 C25 110.5(4) . . ?
C26 C25 C24 105.4(4) . . ?
N5 C26 C25 107.5(4) . . ?
C1A B1A C7A 111.2(3) . . ?
C1A B1A C13A 108.8(3) . . ?
C1A B1A C19A 109.8(3) . . ?
C7A B1A C13A 113.6(3) . . ?
C7A B1A C19A 104.8(3) . . ?
C13A B1A C19A 108.5(3) . . ?
C2A C1A B1A 122.1(3) . . ?
C6A C1A B1A 123.3(4) . . ?
C6A C1A C2A 114.5(4) . . ?
C3A C2A C1A 123.4(4) . . ?
C2A C3A C4A 119.9(4) . . ?
C5A C4A C3A 118.9(4) . . ?
C4A C5A C6A 119.8(4) . . ?
C1A C6A C5A 123.3(4) . . ?
C8A C7A B1A 121.2(4) . . ?
C12A C7A B1A 122.7(4) . . ?
C12A C7A C8A 115.0(4) . . ?
C9A C8A C7A 122.9(5) . . ?
C10A C9A C8A 120.5(5) . . ?
C9A C10A C11A 119.0(5) . . ?
C10A C11A C12A 119.9(5) . . ?
C7A C12A C11A 122.6(5) . . ?
C14A C13A B1A 123.3(3) . . ?
C14A C13A C18A 114.8(4) . . ?
C18A C13A B1A 121.7(4) . . ?
C15A C14A C13A 123.6(4) . . ?
C16A C15A C14A 119.4(4) . . ?
C15A C16A C17A 119.4(4) . . ?
C18A C17A C16A 120.3(4) . . ?
C17A C18A C13A 122.6(4) . . ?
C20A C19A B1A 122.3(4) . . ?
C24A C19A B1A 122.8(4) . . ?
C24A C19A C20A 114.9(4) . . ?
C21A C20A C19A 123.3(4) . . ?
C22A C21A C20A 119.6(4) . . ?
C23A C22A C21A 119.0(4) . . ?
C22A C23A C24A 120.5(5) . . ?
C23A C24A C19A 122.6(4) . . ?
Cl0A C0AA Cl1A 113.9(9) . . ?
Cl3 C27 Cl2 113.1(8) . . ?
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
B1 F1 1.390(6) . ?
B1 N1 1.534(6) . ?
B1 F2 1.377(6) . ?
B1 N2 1.532(6) . ?
C1 N1 1.340(5) . ?
C1 C2 1.393(7) . ?
C1 C10 1.495(6) . ?
C1CP Ir1 2.177(4) . ?
C1CP C2CP 1.445(5) . ?
C1CP C5CP 1.435(6) . ?
C1CP C6CP 1.496(6) . ?
Cl1 Ir1 2.3882(9) . ?
Ir1 C2CP 2.148(4) . ?
Ir1 C3CP 2.164(4) . ?
Ir1 N3 2.098(3) . ?
Ir1 C4CP 2.156(4) . ?
Ir1 C5CP 2.161(3) . ?
Ir1 N6 2.099(3) . ?
N1 C4 1.406(5) . ?
C2 C3 1.373(6) . ?
C2CP C3CP 1.448(6) . ?
C2CP C7CP 1.483(6) . ?
N2 C6 1.406(4) . ?
N2 C9 1.349(5) . ?
C3 C4 1.437(6) . ?
C3 C11 1.494(6) . ?
C3CP C4CP 1.430(6) . ?
C3CP C8CP 1.500(5) . ?
N3 N4 1.362(4) . ?
N3 C22 1.321(5) . ?
C4 C5 1.381(6) . ?
C4CP C5CP 1.442(5) . ?
C4CP C9CP 1.500(6) . ?
N4 C20 1.342(4) . ?
N4 C23 1.442(5) . ?
C5 C6 1.405(5) . ?
C5 C14 1.496(5) . ?
C5CP C10C 1.486(5) . ?
N5 N6 1.352(4) . ?
N5 C23 1.450(5) . ?
N5 C26 1.341(5) . ?
C6 C7 1.413(5) . ?
N6 C24 1.326(5) . ?
C7 C8 1.396(6) . ?
C7 C12 1.501(6) . ?
C8 C9 1.386(6) . ?
C9 C13 1.500(5) . ?
C14 C15 1.401(6) . ?
C14 C19 1.382(5) . ?
C15 C16 1.381(5) . ?
C16 C17 1.391(5) . ?
C17 C18 1.389(6) . ?
C17 C21 1.474(5) . ?
C18 C19 1.396(5) . ?
C20 C21 1.374(5) . ?
C21 C22 1.389(5) . ?
C24 C25 1.393(6) . ?
C25 C26 1.359(6) . ?
B1A C1A 1.640(6) . ?
B1A C7A 1.649(6) . ?
B1A C13A 1.659(6) . ?
B1A C19A 1.664(6) . ?
C1A C2A 1.400(5) . ?
C1A C6A 1.385(6) . ?
C2A C3A 1.375(6) . ?
C3A C4A 1.380(6) . ?
C4A C5A 1.375(6) . ?
C5A C6A 1.388(6) . ?
C7A C8A 1.399(6) . ?
C7A C12A 1.391(6) . ?
C8A C9A 1.390(7) . ?
C9A C10A 1.356(8) . ?
C10A C11A 1.391(8) . ?
C11A C12A 1.396(7) . ?
C13A C14A 1.397(6) . ?
C13A C18A 1.411(5) . ?
C14A C15A 1.390(6) . ?
C15A C16A 1.382(6) . ?
C16A C17A 1.384(7) . ?
C17A C18A 1.383(6) . ?
C19A C20A 1.403(6) . ?
C19A C24A 1.397(6) . ?
C20A C21A 1.388(6) . ?
C21A C22A 1.386(7) . ?
C22A C23A 1.378(7) . ?
C23A C24A 1.392(6) . ?
Cl0A C0AA 1.701(11) . ?
Cl1A C0AA 1.742(11) . ?
Cl2 C27 1.734(10) . ?
Cl3 C27 1.688(11) . ?
