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#$Date: 2021-07-05 20:44:41 +0300 (Mon, 05 Jul 2021) $
#$Revision: 267197 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/73/7707364.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_7707364
loop_
_publ_author_name
'Masaryk, Lukáš'
'Nemec, Ivan'
'Kašpárková, Jana'
'Brabec, Viktor'
'Štarha, Pavel'
_publ_section_title
;
 Unexpected solution behaviour of ester-functionalized half-sandwich
 Ru(II) and Ir(III) complexes.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8017
_journal_page_last               8028
_journal_paper_doi               10.1039/d1dt00466b
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C22 H27 Cl F6 Ir N2 O2 P'
_chemical_formula_weight         724.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-02-07 deposited with the CCDC.	2021-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                103.800(2)
_cell_angle_beta                 92.704(2)
_cell_angle_gamma                107.122(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0751(2)
_cell_length_b                   11.6201(2)
_cell_length_c                   14.4540(2)
_cell_measurement_reflns_used    6772
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.992
_cell_measurement_theta_min      3.174
_cell_volume                     1248.63(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.82a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11053
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.074
_diffrn_reflns_theta_min         3.174
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    12.567
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.82a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.761
_refine_diff_density_min         -1.784
_refine_diff_density_rms         0.105
_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     323
_refine_ls_number_reflns         4538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0427P)²+0.6847P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0802
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4275
_reflns_number_total             4538
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00466b2.cif
_cod_data_source_block           IrOH
_cod_depositor_comments
'Adding full bibliography for 7707364--7707367.cif.'
_cod_original_cell_volume        1248.63(4)
_cod_database_code               7707364
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C9 C 0.4532(8) 0.4634(5) 0.7450(4) 0.0524(13) Uani 1 1 d . . . . .
H9 H 0.3692 0.4537 0.7869 0.063 Uiso 1 1 calc R U . . .
C10 C 0.5326(8) 0.3721(5) 0.7194(4) 0.0549(13) Uani 1 1 d . . . . .
H10 H 0.5039 0.3032 0.7446 0.066 Uiso 1 1 calc R U . . .
C11 C 0.6549(7) 0.3845(5) 0.6561(3) 0.0461(11) Uani 1 1 d . . . . .
C12 C 0.7537(9) 0.2915(5) 0.6250(5) 0.0619(15) Uani 1 1 d . . . . .
H12A H 0.7528 0.2728 0.5559 0.074 Uiso 1 1 calc R U . . .
H12B H 0.8744 0.3291 0.6542 0.074 Uiso 1 1 calc R U . . .
C13 C 0.6921(7) 0.4872(5) 0.6192(3) 0.0424(10) Uani 1 1 d . . . . .
H13 H 0.7734 0.4972 0.5759 0.051 Uiso 1 1 calc R U . . .
C14 C 0.6074(6) 0.5755(4) 0.6473(3) 0.0357(9) Uani 1 1 d . . . . .
C15 C 0.6329(6) 0.6841(4) 0.6084(3) 0.0361(9) Uani 1 1 d . . . . .
C16 C 0.7426(6) 0.7101(5) 0.5402(3) 0.0417(10) Uani 1 1 d . . . . .
H16 H 0.8112 0.6598 0.5191 0.050 Uiso 1 1 calc R U . . .
C17 C 0.7505(7) 0.8107(5) 0.5034(3) 0.0460(11) Uani 1 1 d . . . . .
C18 C 0.8739(9) 0.8387(6) 0.4306(4) 0.0614(15) Uani 1 1 d . . . . .
H18A H 0.9935 0.8677 0.4614 0.074 Uiso 1 1 calc R U . . .
H18B H 0.8583 0.7630 0.3802 0.074 Uiso 1 1 calc R U . . .
C19 C 0.6483(8) 0.8839(5) 0.5373(4) 0.0569(14) Uani 1 1 d . . . . .
H19 H 0.6508 0.9524 0.5141 0.068 Uiso 1 1 calc R U . . .
C20 C 0.5428(8) 0.8547(5) 0.6056(4) 0.0523(13) Uani 1 1 d . . . . .
H20 H 0.4731 0.9041 0.6270 0.063 Uiso 1 1 calc R U . . .
C21 C 0.3948(7) 0.8926(4) 0.8368(3) 0.0486(12) Uani 1 1 d . . . . .
C22 C 0.2171(7) 0.8155(5) 0.8159(3) 0.0485(12) Uani 1 1 d . . . . .
C23 C 0.2009(7) 0.7102(5) 0.8550(3) 0.0486(12) Uani 1 1 d . . . . .
C24 C 0.3666(7) 0.7240(5) 0.9011(3) 0.0487(12) Uani 1 1 d . . . . .
C25 C 0.4911(7) 0.8332(5) 0.8863(3) 0.0496(12) Uani 1 1 d . . . . .
C26 C 0.6810(8) 0.8873(7) 0.9258(4) 0.0726(18) Uani 1 1 d . . . . .
H26A H 0.7245 0.8219 0.9351 0.109 Uiso 1 1 calc R U . . .
H26B H 0.6949 0.9481 0.9861 0.109 Uiso 1 1 calc R U . . .
H26C H 0.7452 0.9266 0.8813 0.109 Uiso 1 1 calc R U . . .
C27 C 0.4088(10) 0.6412(6) 0.9581(4) 0.0733(19) Uani 1 1 d . . . . .
H27A H 0.3203 0.5610 0.9399 0.110 Uiso 1 1 calc R U . . .
H27B H 0.4129 0.6785 1.0254 0.110 Uiso 1 1 calc R U . . .
H27C H 0.5201 0.6313 0.9454 0.110 Uiso 1 1 calc R U . . .
C28 C 0.0322(8) 0.6091(6) 0.8533(4) 0.0672(17) Uani 1 1 d . . . . .
H28A H -0.0265 0.5756 0.7888 0.101 Uiso 1 1 calc R U . . .
H28B H -0.0411 0.6435 0.8942 0.101 Uiso 1 1 calc R U . . .
H28C H 0.0571 0.5438 0.8756 0.101 Uiso 1 1 calc R U . . .
C29 C 0.0697(9) 0.8399(7) 0.7664(5) 0.0760(19) Uani 1 1 d . . . . .
H29A H 0.1118 0.8824 0.7186 0.114 Uiso 1 1 calc R U . . .
H29B H 0.0212 0.8909 0.8125 0.114 Uiso 1 1 calc R U . . .
H29C H -0.0189 0.7621 0.7361 0.114 Uiso 1 1 calc R U . . .
C30 C 0.4705(10) 1.0168(6) 0.8159(5) 0.0713(18) Uani 1 1 d . . . . .
H30A H 0.5896 1.0281 0.8044 0.107 Uiso 1 1 calc R U . . .
H30B H 0.4662 1.0821 0.8699 0.107 Uiso 1 1 calc R U . . .
H30C H 0.4041 1.0197 0.7602 0.107 Uiso 1 1 calc R U . . .
N2 N 0.4923(5) 0.5655(4) 0.7119(3) 0.0406(9) Uani 1 1 d . . . . .
N1 N 0.5351(5) 0.7583(4) 0.6429(3) 0.0411(9) Uani 1 1 d . . . . .
O1 O 0.8426(8) 0.9303(5) 0.3903(3) 0.0875(16) Uani 1 1 d . . . . .
H1 H 0.8531 0.9133 0.3329 0.131 Uiso 1 1 calc R U . . .
O2 O 0.6818(7) 0.1800(4) 0.6508(4) 0.0845(14) Uani 1 1 d . . . . .
H2 H 0.7405 0.1804 0.6988 0.127 Uiso 1 1 calc R U . . .
F10 F 1.0052(9) 0.1422(5) 0.9322(4) 0.148(3) Uani 1 1 d . . . . .
F11 F 1.2062(7) 0.1879(6) 0.8350(4) 0.130(2) Uani 1 1 d . . . . .
F12 F 0.9252(6) 0.1069(4) 0.7760(3) 0.0887(12) Uani 1 1 d . . . . .
F13 F 1.0722(7) 0.3051(4) 0.7862(3) 0.1015(14) Uani 1 1 d . . . . .
F14 F 0.8710(7) 0.2590(6) 0.8820(4) 0.132(2) Uani 1 1 d . . . . .
F15 F 1.1526(7) 0.3398(4) 0.9430(3) 0.1027(15) Uani 1 1 d . . . . .
P4 P 1.0385(2) 0.22377(14) 0.86175(10) 0.0534(3) Uani 1 1 d . . . . .
Cl1 Cl 0.15851(18) 0.58046(15) 0.61426(9) 0.0636(4) Uani 1 1 d . . . . .
Ir1 Ir 0.37653(2) 0.70736(2) 0.74732(2) 0.03659(8) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 '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
N2 C9 C10 122.6(5) . . ?
N2 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C11 C10 C9 119.2(5) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C13 118.7(5) . . ?
C10 C11 C12 123.5(5) . . ?
C13 C11 C12 117.7(5) . . ?
O2 C12 C11 112.6(5) . . ?
O2 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
O2 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C11 C13 C14 119.5(4) . . ?
C11 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
N2 C14 C13 121.7(4) . . ?
N2 C14 C15 115.1(4) . . ?
C13 C14 C15 123.1(4) . . ?
N1 C15 C16 121.2(4) . . ?
N1 C15 C14 114.5(4) . . ?
C16 C15 C14 124.2(4) . . ?
C17 C16 C15 120.2(4) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C19 C17 C16 118.2(4) . . ?
C19 C17 C18 122.6(5) . . ?
C16 C17 C18 119.2(5) . . ?
O1 C18 C17 110.6(5) . . ?
O1 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C17 119.3(5) . . ?
C20 C19 H19 120.4 . . ?
C17 C19 H19 120.4 . . ?
N1 C20 C19 123.3(5) . . ?
N1 C20 H20 118.4 . . ?
C19 C20 H20 118.4 . . ?
C22 C21 C25 108.0(4) . . ?
C22 C21 C30 126.8(6) . . ?
C25 C21 C30 125.1(5) . . ?
C22 C21 Ir1 70.1(3) . . ?
C25 C21 Ir1 69.4(3) . . ?
C30 C21 Ir1 128.2(4) . . ?
C21 C22 C23 107.9(5) . . ?
C21 C22 C29 127.0(6) . . ?
C23 C22 C29 125.0(5) . . ?
C21 C22 Ir1 71.8(3) . . ?
C23 C22 Ir1 70.1(3) . . ?
C29 C22 Ir1 125.7(4) . . ?
C24 C23 C22 108.2(5) . . ?
C24 C23 C28 126.5(5) . . ?
C22 C23 C28 125.2(5) . . ?
C24 C23 Ir1 72.5(3) . . ?
C22 C23 Ir1 71.0(3) . . ?
C28 C23 Ir1 126.0(3) . . ?
C23 C24 C25 108.6(5) . . ?
C23 C24 C27 126.7(5) . . ?
C25 C24 C27 124.7(5) . . ?
C23 C24 Ir1 69.6(3) . . ?
C25 C24 Ir1 69.4(3) . . ?
C27 C24 Ir1 127.6(4) . . ?
C24 C25 C21 107.1(5) . . ?
C24 C25 C26 127.3(5) . . ?
C21 C25 C26 125.1(5) . . ?
C24 C25 Ir1 72.0(3) . . ?
C21 C25 Ir1 71.7(3) . . ?
C26 C25 Ir1 127.7(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C29 H29A 109.5 . . ?
C22 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C22 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 C30 H30A 109.5 . . ?
C21 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C21 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C9 N2 C14 118.2(4) . . ?
C9 N2 Ir1 124.7(3) . . ?
C14 N2 Ir1 117.0(3) . . ?
C20 N1 C15 117.7(4) . . ?
C20 N1 Ir1 125.5(3) . . ?
C15 N1 Ir1 116.7(3) . . ?
C18 O1 H1 109.5 . . ?
C12 O2 H2 109.5 . . ?
F10 P4 F14 90.9(4) . . ?
F10 P4 F15 91.4(3) . . ?
F14 P4 F15 91.7(3) . . ?
F10 P4 F11 91.8(4) . . ?
F14 P4 F11 176.7(3) . . ?
F15 P4 F11 90.2(3) . . ?
F10 P4 F13 178.4(3) . . ?
F14 P4 F13 89.7(3) . . ?
F15 P4 F13 90.1(3) . . ?
F11 P4 F13 87.6(3) . . ?
F10 P4 F12 90.3(3) . . ?
F14 P4 F12 89.1(3) . . ?
F15 P4 F12 178.1(3) . . ?
F11 P4 F12 88.9(3) . . ?
F13 P4 F12 88.2(2) . . ?
N2 Ir1 N1 76.52(15) . . ?
N2 Ir1 C23 121.48(19) . . ?
N1 Ir1 C23 161.95(19) . . ?
N2 Ir1 C25 111.06(19) . . ?
N1 Ir1 C25 109.38(18) . . ?
C23 Ir1 C25 64.90(19) . . ?
N2 Ir1 C22 160.42(18) . . ?
N1 Ir1 C22 123.06(18) . . ?
C23 Ir1 C22 38.9(2) . . ?
C25 Ir1 C22 64.9(2) . . ?
N2 Ir1 C21 147.5(2) . . ?
N1 Ir1 C21 100.00(17) . . ?
C23 Ir1 C21 64.42(19) . . ?
C25 Ir1 C21 38.9(2) . . ?
C22 Ir1 C21 38.1(2) . . ?
N2 Ir1 C24 100.38(17) . . ?
N1 Ir1 C24 145.14(19) . . ?
C23 Ir1 C24 37.9(2) . . ?
C25 Ir1 C24 38.6(2) . . ?
C22 Ir1 C24 64.0(2) . . ?
C21 Ir1 C24 63.92(19) . . ?
N2 Ir1 Cl1 85.13(12) . . ?
N1 Ir1 Cl1 85.81(12) . . ?
C23 Ir1 Cl1 96.44(14) . . ?
C25 Ir1 Cl1 159.64(15) . . ?
C22 Ir1 Cl1 95.62(15) . . ?
C21 Ir1 Cl1 127.17(16) . . ?
C24 Ir1 Cl1 128.88(15) . . ?
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
C9 N2 1.343(6) . ?
C9 C10 1.382(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.377(8) . ?
C10 H10 0.9300 . ?
C11 C13 1.381(7) . ?
C11 C12 1.523(7) . ?
C12 O2 1.401(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.388(6) . ?
C13 H13 0.9300 . ?
C14 N2 1.349(6) . ?
C14 C15 1.466(6) . ?
C15 N1 1.359(6) . ?
C15 C16 1.384(6) . ?
C16 C17 1.381(7) . ?
C16 H16 0.9300 . ?
C17 C19 1.377(7) . ?
C17 C18 1.510(7) . ?
C18 O1 1.406(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.373(7) . ?
C19 H19 0.9300 . ?
C20 N1 1.341(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.423(8) . ?
C21 C25 1.446(8) . ?
C21 C30 1.501(8) . ?
C21 Ir1 2.189(5) . ?
C22 C23 1.441(8) . ?
C22 C29 1.492(8) . ?
C22 Ir1 2.168(5) . ?
C23 C24 1.414(8) . ?
C23 C28 1.509(7) . ?
C23 Ir1 2.156(4) . ?
C24 C25 1.437(8) . ?
C24 C27 1.505(8) . ?
C24 Ir1 2.192(4) . ?
C25 C26 1.501(8) . ?
C25 Ir1 2.158(5) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N2 Ir1 2.098(4) . ?
N1 Ir1 2.105(4) . ?
O1 H1 0.8200 . ?
O2 H2 0.8200 . ?
F10 P4 1.532(4) . ?
F11 P4 1.569(5) . ?
F12 P4 1.605(4) . ?
F13 P4 1.590(4) . ?
F14 P4 1.545(5) . ?
F15 P4 1.568(4) . ?
Cl1 Ir1 2.4024(13) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
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_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
N2 C9 C10 C11 -1.1(9) . . . . ?
C9 C10 C11 C13 -0.9(8) . . . . ?
C9 C10 C11 C12 178.4(5) . . . . ?
C10 C11 C12 O2 12.8(8) . . . . ?
C13 C11 C12 O2 -167.9(5) . . . . ?
C10 C11 C13 C14 0.6(7) . . . . ?
C12 C11 C13 C14 -178.7(5) . . . . ?
C11 C13 C14 N2 1.7(7) . . . . ?
C11 C13 C14 C15 -177.1(4) . . . . ?
N2 C14 C15 N1 -0.5(6) . . . . ?
C13 C14 C15 N1 178.4(4) . . . . ?
N2 C14 C15 C16 -178.8(4) . . . . ?
C13 C14 C15 C16 0.1(7) . . . . ?
N1 C15 C16 C17 -2.1(7) . . . . ?
C14 C15 C16 C17 176.1(4) . . . . ?
C15 C16 C17 C19 0.7(8) . . . . ?
C15 C16 C17 C18 178.8(5) . . . . ?
C19 C17 C18 O1 -11.7(8) . . . . ?
C16 C17 C18 O1 170.2(5) . . . . ?
C16 C17 C19 C20 -0.1(9) . . . . ?
C18 C17 C19 C20 -178.2(6) . . . . ?
C17 C19 C20 N1 1.0(10) . . . . ?
C25 C21 C22 C23 1.8(5) . . . . ?
C30 C21 C22 C23 -175.5(5) . . . . ?
Ir1 C21 C22 C23 61.1(3) . . . . ?
C25 C21 C22 C29 179.3(5) . . . . ?
C30 C21 C22 C29 2.0(8) . . . . ?
Ir1 C21 C22 C29 -121.4(5) . . . . ?
C25 C21 C22 Ir1 -59.3(3) . . . . ?
C30 C21 C22 Ir1 123.4(5) . . . . ?
C21 C22 C23 C24 1.2(5) . . . . ?
C29 C22 C23 C24 -176.4(5) . . . . ?
Ir1 C22 C23 C24 63.3(3) . . . . ?
C21 C22 C23 C28 176.7(4) . . . . ?
C29 C22 C23 C28 -0.9(8) . . . . ?
Ir1 C22 C23 C28 -121.1(5) . . . . ?
C21 C22 C23 Ir1 -62.2(3) . . . . ?
C29 C22 C23 Ir1 120.3(5) . . . . ?
C22 C23 C24 C25 -3.7(5) . . . . ?
C28 C23 C24 C25 -179.2(5) . . . . ?
Ir1 C23 C24 C25 58.6(3) . . . . ?
C22 C23 C24 C27 175.2(5) . . . . ?
C28 C23 C24 C27 -0.2(8) . . . . ?
Ir1 C23 C24 C27 -122.4(5) . . . . ?
C22 C23 C24 Ir1 -62.4(3) . . . . ?
C28 C23 C24 Ir1 122.2(5) . . . . ?
C23 C24 C25 C21 4.8(5) . . . . ?
C27 C24 C25 C21 -174.2(5) . . . . ?
Ir1 C24 C25 C21 63.6(3) . . . . ?
C23 C24 C25 C26 177.1(5) . . . . ?
C27 C24 C25 C26 -1.9(8) . . . . ?
Ir1 C24 C25 C26 -124.1(5) . . . . ?
C23 C24 C25 Ir1 -58.8(3) . . . . ?
C27 C24 C25 Ir1 122.2(5) . . . . ?
C22 C21 C25 C24 -4.1(5) . . . . ?
C30 C21 C25 C24 173.3(5) . . . . ?
Ir1 C21 C25 C24 -63.8(3) . . . . ?
C22 C21 C25 C26 -176.5(5) . . . . ?
C30 C21 C25 C26 0.8(8) . . . . ?
Ir1 C21 C25 C26 123.7(5) . . . . ?
C22 C21 C25 Ir1 59.7(3) . . . . ?
C30 C21 C25 Ir1 -122.9(5) . . . . ?
C10 C9 N2 C14 3.4(8) . . . . ?
C10 C9 N2 Ir1 179.8(4) . . . . ?
C13 C14 N2 C9 -3.7(7) . . . . ?
C15 C14 N2 C9 175.2(4) . . . . ?
C13 C14 N2 Ir1 179.6(3) . . . . ?
C15 C14 N2 Ir1 -1.5(5) . . . . ?
C19 C20 N1 C15 -2.3(8) . . . . ?
C19 C20 N1 Ir1 -179.8(5) . . . . ?
C16 C15 N1 C20 2.8(7) . . . . ?
C14 C15 N1 C20 -175.5(4) . . . . ?
C16 C15 N1 Ir1 -179.4(3) . . . . ?
C14 C15 N1 Ir1 2.2(5) . . . . ?
