#------------------------------------------------------------------------------
#$Date: 2021-08-25 01:11:48 +0300 (Wed, 25 Aug 2021) $
#$Revision: 268186 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/43/1564395.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_1564395
loop_
_publ_author_name
'Yan, Juchao'
'Wilson, Reid W.'
'Buck, Jason T.'
'Grills, David C.'
'Reinheimer, Eric W.'
'Mani, Tomoyasu'
_publ_section_title
;
 IR linewidth and intensity amplifications of nitrile vibrations report
 nuclear-electronic couplings and associated structural heterogeneity in
 radical anions
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC03455C
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C90 H76 Ir2 N6 P4 2+, 2(H2 O), 2(F6 P -)2 '
_chemical_formula_sum            'C90 H80 F12 Ir2 N6 O2 P6'
_chemical_formula_weight         2075.92
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_audit_block_doi                 10.5517/cc716m2
_audit_update_record
;
2003-05-03 deposited with the CCDC.	2021-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 137.769(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   24.420(8)
_cell_length_b                   15.445(4)
_cell_length_c                   18.629(6)
_cell_measurement_reflns_used    7481
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.6
_cell_volume                     4722(3)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    DirectMethod
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9948
_diffrn_measured_fraction_theta_max 0.9948
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       w
_diffrn_radiation_type           'Mo Ka'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18720
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    2.995
_exptl_absorpt_correction_T_max  0.549
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2060.0
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.79
_refine_diff_density_min         -1.65
_refine_ls_abs_structure_details 'Flack(1983), 5041 Friedel pairs'
_refine_ls_abs_structure_Flack   0.008(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     459
_refine_ls_number_reflns         10630
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.0015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[s²(Fo²) + (0.06000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                9321
_reflns_number_total             5589
_reflns_threshold_expression     F²>2.0s(F²)
_cod_data_source_file            d1sc03455c2.cif
_cod_data_source_block           Complex_2
_cod_original_cell_volume        4722(2)
_cod_original_formula_sum        'C90 H80 F12 Ir2 N6 O2 P6 '
_cod_database_code               1564395
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2+x,1/2+y,z
1/2-x,1/2+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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir(1) Ir 0.50012(2) 0.06390(1) 0.32684(2) 0.02120(6) Uani 1.00 d . . .
P(1) P 0.3657(1) 0.0995(2) 0.1739(2) 0.0359(6) Uani 1.00 d . . .
P(2) P 0.6398(1) 0.0469(1) 0.4559(1) 0.0223(5) Uani 1.00 d . . .
P(3) P 0.0000 0.3860(3) 0.0000 0.050(1) Uani 1.00 d S . .
P(4) P 0.5000 0.5796(2) 0.5000 0.051(1) Uani 1.00 d S . .
F(1) F 0.0000 0.4920(9) 0.0000 0.181(7) Uani 1.00 d S . .
F(2) F 0.0320(8) 0.3816(8) 0.1130(8) 0.138(5) Uani 1.00 d . . .
F(3) F 0.0962(4) 0.3959(5) 0.0794(6) 0.074(2) Uani 1.00 d . . .
F(4) F 0.0000 0.289(1) 0.0000 0.30(1) Uani 1.00 d S . .
F(5) F 0.4307(5) 0.5074(5) 0.4344(10) 0.099(3) Uani 1.00 d . . .
F(6) F 0.5028(4) 0.5823(5) 0.5874(6) 0.073(3) Uani 1.00 d . . .
F(7) F 0.5674(5) 0.6537(4) 0.5616(7) 0.063(2) Uani 1.00 d . . .
O(1) O 0.458(2) 0.579(3) 0.115(2) 0.32(1) Uiso 1.00 d . . .
N(1) N 0.4803(4) -0.0732(4) 0.2920(5) 0.025(2) Uani 1.00 d . . .
N(2) N 0.4928(4) 0.0114(4) 0.4292(5) 0.021(2) Uani 1.00 d . . .
N(3) N 0.5000 -0.1217(6) 0.5000 0.023(2) Uani 1.00 d S . .
N(4) N 0.4055(6) 0.1699(6) 0.4032(9) 0.0437 Uiso 0.50 d G . .
C(1) C 0.3270(5) 0.2056(4) 0.1653(8) 0.0736 Uiso 1.00 d G . .
C(2) C 0.3798(4) 0.2763(6) 0.2132(7) 0.0736 Uiso 1.00 d G . .
C(3) C 0.3519(5) 0.3588(5) 0.2042(7) 0.0736 Uiso 1.00 d G . .
C(4) C 0.2712(5) 0.3706(4) 0.1473(8) 0.0736 Uiso 1.00 d G . .
C(5) C 0.2185(4) 0.2999(6) 0.0994(7) 0.0736 Uiso 1.00 d G . .
C(6) C 0.2463(5) 0.2174(5) 0.1084(7) 0.0736 Uiso 1.00 d G . .
C(7) C 0.3371(6) 0.1076(7) 0.0501(7) 0.044(3) Uani 1.00 d . . .
C(8) C 0.2523(8) 0.118(1) -0.0466(9) 0.089(5) Uani 1.00 d . . .
C(9) C 0.2271(8) 0.130(1) -0.1413(9) 0.086(5) Uani 1.00 d . . .
C(10) C 0.2832(8) 0.1305(9) -0.1423(8) 0.066(4) Uani 1.00 d . . .
C(11) C 0.3623(7) 0.1169(8) -0.0506(8) 0.053(3) Uani 1.00 d . . .
C(12) C 0.3887(6) 0.1057(6) 0.0446(7) 0.041(3) Uani 1.00 d . . .
C(13) C 0.2944(5) 0.0184(7) 0.1379(7) 0.042(2) Uani 1.00 d . . .
C(14) C 0.2777(6) -0.0533(9) 0.0808(9) 0.057(3) Uani 1.00 d . . .
C(15) C 0.2290(8) -0.117(1) 0.057(1) 0.083(5) Uani 1.00 d . . .
C(16) C 0.1952(6) -0.118(1) 0.0911(9) 0.068(4) Uani 1.00 d . . .
C(17) C 0.2090(7) -0.042(1) 0.1480(9) 0.070(4) Uani 1.00 d . . .
C(18) C 0.2605(6) 0.0188(8) 0.1749(8) 0.052(3) Uani 1.00 d . . .
C(19) C 0.7001(6) 0.1280(6) 0.5588(7) 0.034(2) Uani 1.00 d . . .
C(20) C 0.6810(10) 0.2146(7) 0.529(1) 0.061(4) Uani 1.00 d . . .
C(21) C 0.730(1) 0.2813(9) 0.601(1) 0.090(6) Uani 1.00 d . . .
C(22) C 0.797(1) 0.2622(9) 0.707(1) 0.095(5) Uani 1.00 d . . .
C(23) C 0.8159(9) 0.181(1) 0.7411(9) 0.079(4) Uani 1.00 d . . .
C(24) C 0.7684(7) 0.1102(7) 0.6663(8) 0.055(3) Uani 1.00 d . . .
C(25) C 0.6865(5) 0.0451(4) 0.4122(6) 0.024(2) Uani 1.00 d . . .
C(26) C 0.7720(5) 0.0507(7) 0.4901(7) 0.039(2) Uani 1.00 d . . .
C(27) C 0.8101(5) 0.0384(6) 0.4616(8) 0.044(3) Uani 1.00 d . . .
C(28) C 0.7646(6) 0.0222(6) 0.3559(8) 0.037(2) Uani 1.00 d . . .
C(29) C 0.6800(6) 0.0170(6) 0.2777(7) 0.034(2) Uani 1.00 d . . .
C(30) C 0.6405(5) 0.0289(5) 0.3050(6) 0.028(2) Uani 1.00 d . . .
C(31) C 0.6714(6) -0.0590(6) 0.5186(8) 0.031(2) Uani 1.00 d . . .
C(32) C 0.6817(6) -0.1281(5) 0.4823(8) 0.039(2) Uani 1.00 d . . .
C(33) C 0.6921(6) -0.2130(6) 0.5148(9) 0.045(3) Uani 1.00 d . . .
C(34) C 0.6924(6) -0.2299(6) 0.5890(9) 0.049(3) Uani 1.00 d . . .
C(35) C 0.6851(6) -0.1632(7) 0.6309(8) 0.047(3) Uani 1.00 d . . .
C(36) C 0.6747(5) -0.0772(6) 0.5963(7) 0.035(2) Uani 1.00 d . . .
C(37) C 0.4732(5) -0.1124(6) 0.2213(7) 0.033(2) Uani 1.00 d . . .
C(38) C 0.4660(6) -0.2020(6) 0.2089(8) 0.045(3) Uani 1.00 d . . .
C(39) C 0.4674(7) -0.2513(6) 0.2707(9) 0.045(3) Uani 1.00 d . . .
C(40) C 0.4750(6) -0.2125(5) 0.3446(8) 0.037(3) Uani 1.00 d . . .
C(41) C 0.4806(4) -0.1234(4) 0.3526(6) 0.023(2) Uani 1.00 d . . .
C(42) C 0.4915(4) -0.0765(4) 0.4314(6) 0.020(2) Uani 1.00 d . . .
C(43) C 0.5000 0.0525(7) 0.5000 0.019(2) Uiso 1.00 d S . .
C(44) C 0.4869(7) 0.1448(5) 0.487(1) 0.0437 Uiso 0.50 d G . .
C(45) C 0.5480(5) 0.2073(8) 0.5512(10) 0.0437 Uiso 0.50 d G . .
C(46) C 0.5277(6) 0.2950(7) 0.531(1) 0.0437 Uiso 0.50 d G . .
C(47) C 0.4462(7) 0.3201(5) 0.446(1) 0.0437 Uiso 0.50 d G . .
C(48) C 0.3852(5) 0.2576(7) 0.3826(8) 0.0437 Uiso 0.50 d G . .
H(1) H 0.4348 0.2682 0.252 0.0736 Uiso 1.00 calc G . .
H(2) H 0.3879 0.4069 0.237 0.0736 Uiso 1.00 calc G . .
H(3) H 0.2523 0.4268 0.141 0.0736 Uiso 1.00 calc G . .
H(4) H 0.1635 0.3080 0.061 0.0736 Uiso 1.00 calc G . .
H(5) H 0.2104 0.1693 0.076 0.0736 Uiso 1.00 calc G . .
H(6) H 0.2130 0.1155 -0.0457 0.1082 Uiso 1.00 calc . . .
H(7) H 0.1695 0.1379 -0.2075 0.1015 Uiso 1.00 calc . . .
H(8) H 0.2658 0.1407 -0.2077 0.0778 Uiso 1.00 calc . . .
H(9) H 0.4017 0.1154 -0.0510 0.0634 Uiso 1.00 calc . . .
H(10) H 0.4460 0.0963 0.1090 0.0502 Uiso 1.00 calc . . .
H(11) H 0.3017 -0.0574 0.0570 0.0673 Uiso 1.00 calc . . .
H(12) H 0.2176 -0.1655 0.0134 0.0967 Uiso 1.00 calc . . .
H(13) H 0.1643 -0.1661 0.0785 0.0819 Uiso 1.00 calc . . .
H(14) H 0.1813 -0.0357 0.1656 0.0834 Uiso 1.00 calc . . .
H(15) H 0.2751 0.0643 0.2211 0.0628 Uiso 1.00 calc . . .
H(16) H 0.6333 0.2288 0.4565 0.0732 Uiso 1.00 calc . . .
H(17) H 0.7175 0.3397 0.5773 0.1080 Uiso 1.00 calc . . .
H(18) H 0.8299 0.3076 0.7565 0.1144 Uiso 1.00 calc . . .
H(19) H 0.8620 0.1679 0.8155 0.0949 Uiso 1.00 calc . . .
H(20) H 0.7835 0.0518 0.6903 0.0660 Uiso 1.00 calc . . .
H(21) H 0.8035 0.0627 0.5622 0.0458 Uiso 1.00 calc . . .
H(22) H 0.8679 0.0408 0.5146 0.0520 Uiso 1.00 calc . . .
H(23) H 0.7915 0.0146 0.3373 0.0448 Uiso 1.00 calc . . .
H(24) H 0.6495 0.0054 0.2059 0.0406 Uiso 1.00 calc . . .
H(25) H 0.5828 0.0262 0.2518 0.0339 Uiso 1.00 calc . . .
H(26) H 0.6819 -0.1168 0.4320 0.0460 Uiso 1.00 calc . . .
H(27) H 0.6990 -0.2584 0.4876 0.0544 Uiso 1.00 calc . . .
H(28) H 0.6980 -0.2878 0.6110 0.0579 Uiso 1.00 calc . . .
H(29) H 0.6869 -0.1751 0.6825 0.0567 Uiso 1.00 calc . . .
H(30) H 0.6696 -0.0316 0.6252 0.0421 Uiso 1.00 calc . . .
H(31) H 0.4733 -0.0786 0.1790 0.0398 Uiso 1.00 calc . . .
H(32) H 0.4599 -0.2285 0.1575 0.0539 Uiso 1.00 calc . . .
H(33) H 0.4634 -0.3126 0.2635 0.0545 Uiso 1.00 calc . . .
H(34) H 0.4763 -0.2461 0.3886 0.0441 Uiso 1.00 calc . . .
H(35) H 0.6035 0.190 0.609 0.0437 Uiso 0.50 calc G . .
H(36) H 0.5692 0.3377 0.574 0.0437 Uiso 0.50 calc G . .
H(37) H 0.4324 0.3799 0.432 0.0437 Uiso 0.50 calc G . .
H(38) H 0.3297 0.275 0.325 0.0437 Uiso 0.50 calc G . .
H(39) H 0.5138 0.1591 0.3508 0.0254 Uiso 1.00 calc . . .
H(40) H 0.5052 0.0997 0.2570 0.0254 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Ir Ir -1.444 7.990
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.ica.2004.03.052 2004
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P(1) Ir(1) P(2) 164.7(1) . . . yes
P(1) Ir(1) N(1) 93.7(2) . . . yes
P(1) Ir(1) N(2) 101.7(2) . . . yes
P(1) Ir(1) H(39) 86.2 . . . no
P(1) Ir(1) H(40) 78.3 . . . no
P(2) Ir(1) N(1) 91.7(2) . . . yes
P(2) Ir(1) N(2) 93.5(2) . . . yes
P(2) Ir(1) H(39) 88.3 . . . no
P(2) Ir(1) H(40) 86.5 . . . no
N(1) Ir(1) N(2) 75.8(4) . . . yes
N(1) Ir(1) H(39) 179.9 . . . no
N(1) Ir(1) H(40) 104.2 . . . no
N(2) Ir(1) H(39) 104.3 . . . no
N(2) Ir(1) H(40) 180.0 . . . no
H(39) Ir(1) H(40) 75.8 . . . no
Ir(1) P(1) C(7) 115.6(4) . . . yes
Ir(1) P(1) C(13) 112.8(3) . . . yes
Ir(1) P(1) C(1) 119.2(2) . . . yes
C(7) P(1) C(13) 102.2(5) . . . yes
C(7) P(1) C(1) 97.8(6) . . . yes
C(13) P(1) C(1) 107.0(6) . . . yes
Ir(1) P(2) C(19) 116.2(4) . . . yes
Ir(1) P(2) C(25) 117.7(2) . . . yes
Ir(1) P(2) C(31) 111.7(4) . . . yes
C(19) P(2) C(25) 101.4(6) . . . yes
C(19) P(2) C(31) 108.6(4) . . . yes
C(25) P(2) C(31) 99.5(6) . . . yes
F(1) P(3) F(2) 92.4(5) . . . yes
F(1) P(3) F(2) 92.4(5) . . 2_555 yes
F(1) P(3) F(3) 84.5(3) . . . yes
F(1) P(3) F(3) 84.5(3) . . 2_555 yes
F(1) P(3) F(4) 180.0 . . . yes
F(2) P(3) F(2) 175.2(10) . . 2_555 yes
F(2) P(3) F(3) 80.7(7) . . . yes
F(2) P(3) F(3) 99.8(8) . . 2_555 yes
F(2) P(3) F(4) 87.6(5) . . . yes
F(2) P(3) F(3) 99.8(8) 2_555 . . yes
F(2) P(3) F(3) 80.7(7) 2_555 . 2_555 yes
F(2) P(3) F(4) 87.6(5) 2_555 . . yes
F(3) P(3) F(3) 169.1(7) . . 2_555 yes
F(3) P(3) F(4) 95.5(3) . . . yes
F(3) P(3) F(4) 95.5(3) 2_555 . . yes
F(5) P(4) F(5) 91.2(6) . . 2_656 yes
F(5) P(4) F(6) 91.1(8) . . . yes
F(5) P(4) F(6) 91.0(8) . . 2_656 yes
F(5) P(4) F(7) 177.8(6) . . . yes
F(5) P(4) F(7) 90.4(4) . . 2_656 yes
F(5) P(4) F(6) 91.0(8) 2_656 . . yes
F(5) P(4) F(6) 91.1(8) 2_656 . 2_656 yes
F(5) P(4) F(7) 90.4(4) 2_656 . . yes
F(5) P(4) F(7) 177.8(6) 2_656 . 2_656 yes
F(6) P(4) F(6) 176.9(5) . . 2_656 yes
F(6) P(4) F(7) 90.3(6) . . . yes
F(6) P(4) F(7) 87.5(6) . . 2_656 yes
F(6) P(4) F(7) 87.5(6) 2_656 . . yes
F(6) P(4) F(7) 90.3(6) 2_656 . 2_656 yes
F(7) P(4) F(7) 88.1(6) . . 2_656 yes
Ir(1) N(1) C(37) 125.1(8) . . . yes
Ir(1) N(1) C(41) 116.4(7) . . . yes
C(37) N(1) C(41) 118.3(8) . . . yes
Ir(1) N(2) C(42) 114.5(8) . . . yes
Ir(1) N(2) C(43) 129.6(5) . . . yes
C(42) N(2) C(43) 115.3(10) . . . yes
C(42) N(3) C(42) 116.6(10) . . 2_656 yes
P(1) C(7) C(8) 115(1) . . . yes
P(1) C(7) C(12) 125.8(6) . . . yes
C(8) C(7) C(12) 118(1) . . . yes
C(7) C(8) C(9) 118(1) . . . yes
C(7) C(8) H(6) 120.1 . . . no
C(9) C(8) H(6) 120.9 . . . no
C(8) C(9) C(10) 120(1) . . . yes
C(8) C(9) H(7) 119.6 . . . no
C(10) C(9) H(7) 120.0 . . . no
C(9) C(10) C(11) 119(1) . . . yes
C(9) C(10) H(8) 120.4 . . . no
C(11) C(10) H(8) 120.4 . . . no
C(10) C(11) C(12) 121(1) . . . yes
C(10) C(11) H(9) 119.7 . . . no
C(12) C(11) H(9) 119.0 . . . no
C(7) C(12) C(11) 121.7(10) . . . yes
C(7) C(12) H(10) 119.1 . . . no
C(11) C(12) H(10) 119.2 . . . no
P(1) C(13) C(14) 119(1) . . . yes
P(1) C(13) C(18) 124.1(9) . . . yes
C(14) C(13) C(18) 115(1) . . . yes
C(13) C(14) C(15) 122(1) . . . yes
C(13) C(14) H(11) 118.4 . . . no
C(15) C(14) H(11) 119.1 . . . no
C(14) C(15) C(16) 122(1) . . . yes
C(14) C(15) H(12) 118.7 . . . no
C(16) C(15) H(12) 118.6 . . . no
C(15) C(16) C(17) 116(1) . . . yes
C(15) C(16) H(13) 122.3 . . . no
C(17) C(16) H(13) 121.4 . . . no
C(16) C(17) C(18) 119(1) . . . yes
C(16) C(17) H(14) 120.4 . . . no
C(18) C(17) H(14) 120.1 . . . no
C(13) C(18) C(17) 122(1) . . . yes
C(13) C(18) H(15) 118.8 . . . no
C(17) C(18) H(15) 118.6 . . . no
P(2) C(19) C(20) 118.4(7) . . . yes
P(2) C(19) C(24) 124.1(7) . . . yes
C(20) C(19) C(24) 117.3(9) . . . yes
C(19) C(20) C(21) 122(1) . . . yes
C(19) C(20) H(16) 119.2 . . . no
C(21) C(20) H(16) 118.5 . . . no
C(20) C(21) C(22) 119(1) . . . yes
C(20) C(21) H(17) 120.7 . . . no
C(22) C(21) H(17) 120.0 . . . no
C(21) C(22) C(23) 121(1) . . . yes
C(21) C(22) H(18) 119.8 . . . no
C(23) C(22) H(18) 119.0 . . . no
C(22) C(23) C(24) 120(1) . . . yes
C(22) C(23) H(19) 120.7 . . . no
C(24) C(23) H(19) 119.2 . . . no
C(19) C(24) C(23) 119(1) . . . yes
C(19) C(24) H(20) 120.1 . . . no
C(23) C(24) H(20) 120.4 . . . no
P(2) C(25) C(26) 118.5(9) . . . yes
P(2) C(25) C(30) 121.9(8) . . . yes
C(26) C(25) C(30) 119(1) . . . yes
C(25) C(26) C(27) 120.0(10) . . . yes
C(25) C(26) H(21) 120.0 . . . no
C(27) C(26) H(21) 120.0 . . . no
C(26) C(27) C(28) 120.7(9) . . . yes
C(26) C(27) H(22) 119.8 . . . no
C(28) C(27) H(22) 119.5 . . . no
C(27) C(28) C(29) 120(1) . . . yes
C(27) C(28) H(23) 119.7 . . . no
C(29) C(28) H(23) 120.2 . . . no
C(28) C(29) C(30) 120(1) . . . yes
C(28) C(29) H(24) 119.6 . . . no
C(30) C(29) H(24) 120.3 . . . no
C(25) C(30) C(29) 119.9(8) . . . yes
C(25) C(30) H(25) 119.8 . . . no
C(29) C(30) H(25) 120.4 . . . no
P(2) C(31) C(32) 121(1) . . . yes
P(2) C(31) C(36) 120.8(10) . . . yes
C(32) C(31) C(36) 116(1) . . . yes
C(31) C(32) C(33) 123(1) . . . yes
C(31) C(32) H(26) 118.2 . . . no
C(33) C(32) H(26) 117.9 . . . no
C(32) C(33) C(34) 118(1) . . . yes
C(32) C(33) H(27) 120.9 . . . no
C(34) C(33) H(27) 121.0 . . . no
C(33) C(34) C(35) 120(1) . . . yes
C(33) C(34) H(28) 119.6 . . . no
C(35) C(34) H(28) 119.7 . . . no
C(34) C(35) C(36) 119(1) . . . yes
C(34) C(35) H(29) 120.0 . . . no
C(36) C(35) H(29) 120.1 . . . no
C(31) C(36) C(35) 120(1) . . . yes
C(31) C(36) H(30) 119.9 . . . no
C(35) C(36) H(30) 119.6 . . . no
N(1) C(37) C(38) 121(1) . . . yes
N(1) C(37) H(31) 119.4 . . . no
C(38) C(37) H(31) 119.2 . . . no
C(37) C(38) C(39) 119(1) . . . yes
C(37) C(38) H(32) 120.2 . . . no
C(39) C(38) H(32) 120.1 . . . no
C(38) C(39) C(40) 120.1(9) . . . yes
C(38) C(39) H(33) 120.1 . . . no
C(40) C(39) H(33) 119.8 . . . no
C(39) C(40) C(41) 118(1) . . . yes
C(39) C(40) H(34) 121.1 . . . no
C(41) C(40) H(34) 120.8 . . . no
N(1) C(41) C(40) 122(1) . . . yes
N(1) C(41) C(42) 115.6(7) . . . yes
C(40) C(41) C(42) 121(1) . . . yes
N(2) C(42) N(3) 124(1) . . . yes
N(2) C(42) C(41) 116.8(10) . . . yes
N(3) C(42) C(41) 118.9(7) . . . yes
N(2) C(43) N(2) 124(1) . . 2_656 yes
N(2) C(43) C(44) 116(1) . . . yes
N(2) C(43) C(44) 118(1) . . 2_656 yes
P(1) C(1) C(2) 118.1(9) . . . yes
P(1) C(1) C(6) 121.9(6) . . . yes
C(2) C(1) C(6) 120.0(8) . . . yes
C(1) C(2) C(3) 120.0(9) . . . yes
C(1) C(2) H(1) 120.0 . . . no
C(3) C(2) H(1) 120.0 . . . no
C(2) C(3) C(4) 120.0(7) . . . yes
C(2) C(3) H(2) 120.0 . . . no
C(4) C(3) H(2) 120.0 . . . no
C(3) C(4) C(5) 120.0(8) . . . yes
C(3) C(4) H(3) 120.0 . . . no
C(5) C(4) H(3) 120.0 . . . no
C(4) C(5) C(6) 120.0(9) . . . yes
C(4) C(5) H(4) 120.0 . . . no
C(6) C(5) H(4) 120.0 . . . no
C(1) C(6) C(5) 120.0(7) . . . yes
C(1) C(6) H(5) 120.0 . . . no
C(5) C(6) H(5) 120.0 . . . no
C(44) N(4) C(48) 120.0(8) . . . yes
C(43) C(44) N(4) 114.7(8) . . . yes
C(43) C(44) C(45) 125.3(9) . . . yes
C(43) C(44) C(45) 157.4(9) . . 2_656 yes
N(4) C(44) C(45) 120.0(8) . . . yes
C(44) C(45) C(46) 120.0(8) . . . yes
C(44) C(45) H(35) 120.0 . . . no
C(46) C(45) H(35) 120.0 . . . no
C(45) C(46) C(47) 120.0(8) . . . yes
C(45) C(46) H(36) 120.0 . . . no
C(47) C(46) H(36) 120.0 . . . no
C(46) C(47) C(48) 120.0(8) . . . yes
C(46) C(47) H(37) 120.0 . . . no
C(48) C(47) H(37) 120.0 . . . no
N(4) C(48) C(47) 120.0(8) . . . yes
N(4) C(48) H(38) 120.0 . . . no
C(47) C(48) H(38) 120.0 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir(1) P(1) 2.312(2) . . yes
Ir(1) P(2) 2.311(2) . . yes
Ir(1) N(1) 2.162(6) . . yes
Ir(1) N(2) 2.20(1) . . yes
Ir(1) H(39) 1.500 . . no
Ir(1) H(40) 1.500 . . no
P(1) C(7) 1.85(2) . . yes
P(1) C(13) 1.82(1) . . yes
P(1) C(1) 1.838(10) . . yes
P(2) C(19) 1.798(9) . . yes
P(2) C(25) 1.83(2) . . yes
P(2) C(31) 1.82(1) . . yes
P(3) F(1) 1.64(2) . . yes
P(3) F(2) 1.62(2) . . yes
P(3) F(2) 1.62(2) . 2_555 yes
P(3) F(3) 1.608(8) . . yes
P(3) F(3) 1.608(8) . 2_555 yes
P(3) F(4) 1.50(2) . . yes
P(4) F(5) 1.593(9) . . yes
P(4) F(5) 1.593(9) . 2_656 yes
P(4) F(6) 1.58(1) . . yes
P(4) F(6) 1.58(1) . 2_656 yes
P(4) F(7) 1.594(8) . . yes
P(4) F(7) 1.594(8) . 2_656 yes
N(1) C(37) 1.34(2) . . yes
N(1) C(41) 1.37(2) . . yes
N(2) C(42) 1.360(9) . . yes
N(2) C(43) 1.35(1) . . yes
N(3) C(42) 1.33(1) . . yes
N(3) C(42) 1.33(1) . 2_656 yes
C(7) C(8) 1.43(1) . . yes
C(7) C(12) 1.34(3) . . yes
C(8) C(9) 1.38(3) . . yes
C(8) H(6) 0.972 . . no
C(9) C(10) 1.38(3) . . yes
C(9) H(7) 0.971 . . no
C(10) C(11) 1.34(1) . . yes
C(10) H(8) 0.962 . . no
C(11) C(12) 1.38(2) . . yes
C(11) H(9) 0.968 . . no
C(12) H(10) 0.965 . . no
C(13) C(14) 1.37(2) . . yes
C(13) C(18) 1.42(3) . . yes
C(14) C(15) 1.34(2) . . yes
C(14) H(11) 0.965 . . no
C(15) C(16) 1.37(3) . . yes
C(15) H(12) 0.973 . . no
C(16) C(17) 1.44(2) . . yes
C(16) H(13) 0.953 . . no
C(17) C(18) 1.34(2) . . yes
C(17) H(14) 0.952 . . no
C(18) H(15) 0.951 . . no
C(19) C(20) 1.39(1) . . yes
C(19) C(24) 1.39(1) . . yes
C(20) C(21) 1.38(2) . . yes
C(20) H(16) 0.945 . . no
C(21) C(22) 1.37(2) . . yes
C(21) H(17) 0.949 . . no
C(22) C(23) 1.33(2) . . yes
C(22) H(18) 0.948 . . no
C(23) C(24) 1.44(2) . . yes
C(23) H(19) 0.956 . . no
C(24) H(20) 0.951 . . no
C(25) C(26) 1.41(1) . . yes
C(25) C(30) 1.41(1) . . yes
C(26) C(27) 1.38(2) . . yes
C(26) H(21) 0.948 . . no
C(27) C(28) 1.39(2) . . yes
C(27) H(22) 0.951 . . no
C(28) C(29) 1.39(1) . . yes
C(28) H(23) 0.949 . . no
C(29) C(30) 1.40(2) . . yes
C(29) H(24) 0.948 . . no
C(30) H(25) 0.949 . . no
C(31) C(32) 1.38(2) . . yes
C(31) C(36) 1.42(2) . . yes
C(32) C(33) 1.39(1) . . yes
C(32) H(26) 0.955 . . no
C(33) C(34) 1.40(3) . . yes
C(33) H(27) 0.949 . . no
C(34) C(35) 1.38(2) . . yes
C(34) H(28) 0.951 . . no
C(35) C(36) 1.41(1) . . yes
C(35) H(29) 0.947 . . no
C(36) H(30) 0.950 . . no
C(37) C(38) 1.39(1) . . yes
C(37) H(31) 0.947 . . no
C(38) C(39) 1.36(2) . . yes
C(38) H(32) 0.947 . . no
C(39) C(40) 1.38(2) . . yes
C(39) H(33) 0.951 . . no
C(40) C(41) 1.38(1) . . yes
C(40) H(34) 0.951 . . no
C(41) C(42) 1.47(2) . . yes
C(43) C(44) 1.44(1) . . yes
C(1) C(2) 1.39(1) . . yes
C(1) C(6) 1.39(2) . . yes
C(2) C(3) 1.39(1) . . yes
C(2) H(1) 0.950 . . no
C(3) C(4) 1.39(2) . . yes
C(3) H(2) 0.950 . . no
C(4) C(5) 1.39(1) . . yes
C(4) H(3) 0.950 . . no
C(5) C(6) 1.39(1) . . yes
C(5) H(4) 0.950 . . no
C(6) H(5) 0.950 . . no
N(4) C(44) 1.40(1) . . yes
N(4) C(48) 1.39(1) . . yes
C(44) C(45) 1.39(1) . . yes
C(45) C(46) 1.39(2) . . yes
C(45) H(35) 0.950 . . no
C(46) C(47) 1.39(1) . . yes
C(46) H(36) 0.950 . . no
C(47) C(48) 1.39(1) . . yes
C(47) H(37) 0.950 . . no
C(48) H(38) 0.950 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Ir(1) C(44) 3.46(2) . 2_656 ?
Ir(1) C(44) 3.47(2) . . ?
Ir(1) C(1) 3.588(8) . . ?
P(1) C(2) 2.782(9) . . ?
P(1) C(6) 2.83(1) . . ?
F(1) C(11) 3.35(2) . 3_455 ?
F(1) C(11) 3.35(2) . 4_555 ?
F(1) C(29) 3.544(8) . 3_455 ?
F(1) C(29) 3.544(8) . 4_555 ?
F(2) C(37) 3.23(3) . 3_455 ?
F(2) C(29) 3.23(1) . 3_455 ?
F(2) C(30) 3.31(1) . 3_455 ?
F(2) C(22) 3.37(2) . 2_656 ?
F(2) C(38) 3.42(3) . 3_455 ?
F(3) C(5) 3.10(2) . . ?
F(3) C(29) 3.18(1) . 3_455 ?
F(3) C(22) 3.40(2) . 2_656 ?
F(3) C(4) 3.47(2) . . ?
F(5) C(47) 2.90(1) . . ?
F(5) C(28) 3.14(2) . 3_455 ?
F(5) C(46) 3.35(1) . 2_656 ?
F(5) C(27) 3.37(3) . 3_455 ?
F(5) C(47) 3.53(1) . 2_656 ?
F(6) C(40) 3.30(1) . 2_666 ?
F(6) C(39) 3.36(2) . 2_666 ?
F(6) C(27) 3.43(2) . 3_455 ?
F(7) C(34) 3.24(2) . 1_565 ?
F(7) C(40) 3.33(2) . 2_666 ?
F(7) C(40) 3.49(2) . 1_565 ?
F(7) C(35) 3.53(1) . 1_565 ?
N(2) N(4) 3.04(2) . . ?
N(2) N(4) 3.23(1) . 2_656 ?
N(2) C(45) 3.29(1) . 2_656 ?
N(2) C(45) 3.41(1) . . ?
C(7) C(1) 2.78(2) . . ?
C(7) C(2) 3.52(2) . . ?
C(7) C(6) 3.54(2) . . ?
C(8) C(1) 3.17(2) . . ?
C(8) C(6) 3.37(3) . . ?
C(13) C(1) 2.94(1) . . ?
C(13) C(6) 3.19(1) . . ?
C(18) C(6) 3.23(2) . . ?
C(18) C(1) 3.38(2) . . ?
C(19) N(4) 3.20(3) . 2_656 ?
C(19) C(48) 3.59(2) . 2_656 ?
C(20) C(48) 3.12(3) . 2_656 ?
C(20) N(4) 3.24(4) . 2_656 ?
C(20) C(45) 3.57(3) . . ?
C(21) C(48) 3.07(4) . 2_656 ?
C(22) C(48) 3.40(3) . 2_656 ?
C(24) N(4) 3.52(2) . 2_656 ?
C(42) C(44) 3.60(1) . . ?
C(43) C(45) 2.52(2) . . ?
C(43) C(45) 2.52(2) . 2_656 ?
