#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:08:12 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178886 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/15/4111512.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_4111512
loop_
_publ_author_name
'Natalie M. Scott'
'Reto Dorta'
'Edwin D. Stevens'
'Andrea Correa'
'Luigi Cavallo'
'Steven P. Nolan'
_publ_section_title
;
 Interaction of a Bulky N-Heterocyclic Carbene Ligand with Rh(I) and
 Ir(I). Double C-H Activation and Isolation of Bare 14-Electron Rh(III)
 and Ir(III) Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3516
_journal_page_last               3526
_journal_paper_doi               10.1021/ja043249f
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C22 H38 F6 Ir N4 P'
_chemical_formula_weight         695.73
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 128.630(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.594(4)
_cell_length_b                   21.124(7)
_cell_length_c                   10.373(3)
_cell_measurement_reflns_used    4706
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.703
_cell_measurement_theta_min      3.499
_cell_volume                     2669.3(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            6025
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.50
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.121
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.731966
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_meas      0
_exptl_crystal_description       prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.697
_refine_diff_density_min         -1.562
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         1629
_refine_ls_number_restraints     617
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0836P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1201
_reflns_number_gt                1419
_reflns_number_total             1629
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja043249fsi20041109_040216.cif
_cod_data_source_block           nolan15m
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4111512
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ir1 Ir 0.0000 0.86228(2) 0.2500 0.0202(3) Uani 1 2 d SU .
P1 P -0.5000 0.89211(18) -0.7500 0.0313(9) Uani 1 2 d SDU .
F1 F -0.4760(11) 0.8210(5) -0.6844(15) 0.066(4) Uani 0.50 1 d PDU 1
C1 C -0.1541(9) 0.8664(4) 0.0319(13) 0.0238(18) Uani 1 1 d U .
N1 N -0.2164(7) 0.8373(4) -0.1214(10) 0.0245(16) Uani 1 1 d U .
C2 C -0.3204(10) 0.8663(5) -0.2234(17) 0.037(2) Uani 1 1 d U .
H2 H -0.381(9) 0.852(4) -0.336(15) 0.03(3) Uiso 1 1 d . .
N2 N -0.2223(7) 0.9108(4) 0.0196(11) 0.0293(16) Uani 1 1 d U .
F2 F -0.5080(13) 0.9089(8) -0.6053(17) 0.057(3) Uani 0.50 1 d PDU 1
C3 C -0.3225(9) 0.9112(5) -0.1336(15) 0.033(2) Uani 1 1 d U .
H3 H -0.383(10) 0.940(6) -0.177(14) 0.06(4) Uiso 1 1 d . .
F3 F -0.6282(9) 0.8757(7) -0.868(2) 0.059(4) Uani 0.50 1 d PDU 1
C4 C -0.1779(8) 0.7849(4) -0.1681(12) 0.029(2) Uani 1 1 d DU .
F4 F -0.5247(12) 0.9641(5) -0.7979(16) 0.068(4) Uani 0.50 1 d PDU 1
F5 F -0.3715(8) 0.9074(7) -0.6195(18) 0.047(3) Uani 0.50 1 d PDU 1
C5 C -0.2771(11) 0.7472(7) -0.3068(18) 0.067(4) Uani 1 1 d DU .
H5A H -0.323(5) 0.774(2) -0.410(5) 0.11(6) Uiso 1 1 d D .
H5B H -0.324(5) 0.734(4) -0.275(7) 0.17(10) Uiso 1 1 d D .
H5C H -0.252(3) 0.708(3) -0.330(9) 0.07(4) Uiso 1 1 d D .
C6 C -0.1175(12) 0.8127(6) -0.2250(19) 0.057(3) Uani 1 1 d DU .
H6B H -0.055(4) 0.840(3) -0.137(5) 0.03(3) Uiso 1 1 d D .
H6C H -0.086(6) 0.7782(17) -0.251(10) 0.12(6) Uiso 1 1 d D .
H6A H -0.168(3) 0.839(3) -0.328(6) 0.06(4) Uiso 1 1 d D .
F6 F -0.4900(14) 0.8745(7) -0.8843(18) 0.056(4) Uani 0.50 1 d PDU 1
C7 C -0.1036(11) 0.7413(6) -0.0170(15) 0.051(3) Uani 1 1 d DU .
H7B H -0.045(5) 0.723(3) -0.019(7) 0.06(4) Uiso 1 1 d D .
H7C H -0.069(6) 0.767(2) 0.086(4) 0.09(5) Uiso 1 1 d D .
H7A H -0.149(3) 0.707(3) -0.022(8) 0.6(4) Uiso 1 1 d D .
C8 C -0.1792(9) 0.9505(5) 0.1664(14) 0.037(2) Uani 1 1 d DU .
C9 C -0.2662(10) 0.9570(7) 0.1909(15) 0.055(3) Uani 1 1 d DU .
H9A H -0.333(3) 0.979(3) 0.093(5) 0.03(3) Uiso 1 1 d D .
H9B H -0.287(5) 0.9140(17) 0.204(8) 0.03(3) Uiso 1 1 d D .
H9C H -0.235(4) 0.982(3) 0.293(6) 0.17(9) Uiso 1 1 d D .
C10 C -0.1490(11) 1.0151(5) 0.1392(15) 0.050(3) Uani 1 1 d DU .
H10A H -0.217(3) 1.0396(18) 0.053(6) 0.01(2) Uiso 1 1 d D .
H10B H -0.104(4) 1.0396(18) 0.245(4) 0.05(3) Uiso 1 1 d D .
H10C H -0.104(5) 1.0091(18) 0.101(8) 0.10(5) Uiso 1 1 d D .
C11 C -0.0757(9) 0.9169(5) 0.3144(13) 0.032(2) Uani 1 1 d DU .
H11B H -0.099(8) 0.887(4) 0.361(11) 0.04(3) Uiso 1 1 d D .
H11C H -0.021(8) 0.948(4) 0.402(9) 0.07(4) Uiso 1 1 d D .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 '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'
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
C1 Ir1 C1 175.0(5) . 2
C1 Ir1 C11 79.4(4) . .
C1 Ir1 C11 97.8(4) 2 .
C1 Ir1 C11 97.8(4) . 2
C1 Ir1 C11 79.4(4) 2 2
C11 Ir1 C11 111.0(6) . 2
F6 P1 F6 152.0(12) 2_453 .
F6 P1 F4 112.1(10) 2_453 .
F6 P1 F4 95.2(8) . .
F6 P1 F4 95.3(9) 2_453 2_453
F6 P1 F4 112.1(9) . 2_453
F4 P1 F4 29.1(9) . 2_453
F6 P1 F1 61.0(8) 2_453 .
F6 P1 F1 91.7(8) . .
F4 P1 F1 173.1(9) . .
F4 P1 F1 146.2(7) 2_453 .
F6 P1 F1 91.7(8) 2_453 2_453
F6 P1 F1 61.0(8) . 2_453
F4 P1 F1 146.2(7) . 2_453
F4 P1 F1 173.1(9) 2_453 2_453
F1 P1 F1 39.1(10) . 2_453
F6 P1 F3 81.8(9) 2_453 .
F6 P1 F3 92.2(9) . .
F4 P1 F3 91.4(7) . .
F4 P1 F3 113.2(8) 2_453 .
F1 P1 F3 88.3(8) . .
F1 P1 F3 67.8(8) 2_453 .
F6 P1 F3 92.2(9) 2_453 2_453
F6 P1 F3 81.8(9) . 2_453
F4 P1 F3 113.2(8) . 2_453
F4 P1 F3 91.4(7) 2_453 2_453
F1 P1 F3 67.8(8) . 2_453
F1 P1 F3 88.3(8) 2_453 2_453
F3 P1 F3 155.0(11) . 2_453
F6 P1 F5 91.9(9) 2_453 2_453
F6 P1 F5 93.7(9) . 2_453
F4 P1 F5 66.9(8) . 2_453
F4 P1 F5 90.2(8) 2_453 2_453
F1 P1 F5 112.8(8) . 2_453
F1 P1 F5 89.6(7) 2_453 2_453
F3 P1 F5 24.5(6) . 2_453
F3 P1 F5 175.4(12) 2_453 2_453
F6 P1 F5 93.7(9) 2_453 .
F6 P1 F5 91.9(9) . .
F4 P1 F5 90.2(8) . .
F4 P1 F5 66.9(8) 2_453 .
F1 P1 F5 89.6(7) . .
F1 P1 F5 112.8(8) 2_453 .
F3 P1 F5 175.4(12) . .
F3 P1 F5 24.5(6) 2_453 .
F5 P1 F5 156.8(11) 2_453 .
F6 P1 F2 26.7(6) 2_453 .
F6 P1 F2 178.3(10) . .
F4 P1 F2 86.3(9) . .
F4 P1 F2 68.9(9) 2_453 .
F1 P1 F2 86.8(8) . .
F1 P1 F2 117.9(9) 2_453 .
F3 P1 F2 88.6(9) . .
F3 P1 F2 96.9(9) 2_453 .
F5 P1 F2 87.7(8) 2_453 .
F5 P1 F2 87.2(8) . .
F6 P1 F2 178.3(10) 2_453 2_453
F6 P1 F2 26.7(6) . 2_453
F4 P1 F2 68.9(9) . 2_453
F4 P1 F2 86.3(9) 2_453 2_453
F1 P1 F2 117.9(9) . 2_453
F1 P1 F2 86.8(8) 2_453 2_453
F3 P1 F2 96.9(9) . 2_453
F3 P1 F2 88.6(9) 2_453 2_453
F5 P1 F2 87.2(8) 2_453 2_453
F5 P1 F2 87.7(8) . 2_453
F2 P1 F2 154.7(12) . 2_453
F1 F1 F6 114.0(13) 2_453 2_453
F1 F1 P1 70.4(5) 2_453 .
F6 F1 P1 57.8(5) 2_453 .
N2 C1 N1 104.5(9) . .
N2 C1 Ir1 116.5(7) . .
N1 C1 Ir1 139.0(7) . .
C1 N1 C2 108.8(8) . .
C1 N1 C4 124.8(8) . .
C2 N1 C4 126.4(9) . .
C3 C2 N1 107.5(11) . .
C1 N2 C3 111.9(9) . .
C1 N2 C8 117.8(9) . .
C3 N2 C8 130.3(8) . .
F6 F2 P1 70.6(12) 2_453 .
C2 C3 N2 107.3(10) . .
F5 F3 P1 77.8(13) 2_453 .
N1 C4 C6 108.4(7) . .
N1 C4 C5 108.7(8) . .
C6 C4 C5 110.4(11) . .
N1 C4 C7 108.4(8) . .
C6 C4 C7 112.0(10) . .
C5 C4 C7 108.9(10) . .
F4 F4 P1 75.4(5) 2_453 .
F4 F4 F5 120(2) 2_453 2_453
P1 F4 F5 57.4(5) . 2_453
F3 F5 P1 77.6(13) 2_453 .
F3 F5 F4 133.4(15) 2_453 2_453
P1 F5 F4 55.8(6) . 2_453
F2 F6 P1 82.7(12) 2_453 .
F2 F6 F1 140.6(18) 2_453 2_453
P1 F6 F1 61.1(6) . 2_453
N2 C8 C10 108.1(8) . .
N2 C8 C9 109.9(9) . .
C10 C8 C9 111.0(9) . .
N2 C8 C11 106.5(8) . .
C10 C8 C11 110.1(9) . .
C9 C8 C11 111.2(8) . .
C8 C11 Ir1 113.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C1 2.028(11) .
Ir1 C1 2.028(11) 2
Ir1 C11 2.038(10) .
Ir1 C11 2.038(10) 2
P1 F6 1.542(11) 2_453
P1 F6 1.542(11) .
P1 F4 1.572(10) .
P1 F4 1.572(10) 2_453
P1 F1 1.595(10) .
P1 F1 1.595(10) 2_453
P1 F3 1.600(10) .
P1 F3 1.600(10) 2_453
P1 F5 1.601(10) 2_453
P1 F5 1.601(10) .
P1 F2 1.621(10) .
P1 F2 1.621(10) 2_453
F1 F1 1.07(3) 2_453
F1 F6 1.59(2) 2_453
C1 N2 1.363(12) .
C1 N1 1.386(13) .
N1 C2 1.408(14) .
N1 C4 1.479(12) .
C2 C3 1.344(16) .
N2 C3 1.366(14) .
N2 C8 1.482(14) .
F2 F6 0.733(17) 2_453
F3 F5 0.680(17) 2_453
C4 C6 1.508(12) .
C4 C5 1.522(13) .
C4 C7 1.542(13) .
F4 F4 0.79(2) 2_453
F4 F5 1.75(2) 2_453
F5 F3 0.680(17) 2_453
F5 F4 1.75(2) 2_453
F6 F2 0.733(17) 2_453
F6 F1 1.59(2) 2_453
C8 C10 1.525(13) .
C8 C9 1.533(12) .
C8 C11 1.540(15) .
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_4
F6 P1 F1 F1 137(2) 2_453 2_453
F6 P1 F1 F1 -36.6(18) . 2_453
F4 P1 F1 F1 144(5) . 2_453
F4 P1 F1 F1 -172.6(15) 2_453 2_453
F3 P1 F1 F1 55.6(18) . 2_453
F3 P1 F1 F1 -116.9(19) 2_453 2_453
F5 P1 F1 F1 58.1(19) 2_453 2_453
F5 P1 F1 F1 -128.5(17) . 2_453
F2 P1 F1 F1 144.3(17) . 2_453
F2 P1 F1 F1 -41.3(19) 2_453 2_453
F6 P1 F1 F6 -173.7(4) . 2_453
F4 P1 F1 F6 6(6) . 2_453
F4 P1 F1 F6 50.3(18) 2_453 2_453
F1 P1 F1 F6 -137(2) 2_453 2_453
F3 P1 F1 F6 -81.5(10) . 2_453
F3 P1 F1 F6 105.9(11) 2_453 2_453
F5 P1 F1 F6 -79.0(10) 2_453 2_453
F5 P1 F1 F6 94.4(10) . 2_453
F2 P1 F1 F6 7.2(11) . 2_453
F2 P1 F1 F6 -178.4(12) 2_453 2_453
C1 Ir1 C1 N2 -41.7(6) 2 .
C11 Ir1 C1 N2 13.7(7) . .
C11 Ir1 C1 N2 -96.4(7) 2 .
C1 Ir1 C1 N1 136.5(10) 2 .
C11 Ir1 C1 N1 -168.1(10) . .
C11 Ir1 C1 N1 81.9(10) 2 .
N2 C1 N1 C2 1.3(10) . .
Ir1 C1 N1 C2 -177.0(8) . .
N2 C1 N1 C4 -179.2(8) . .
Ir1 C1 N1 C4 2.4(15) . .
C1 N1 C2 C3 -1.2(11) . .
C4 N1 C2 C3 179.3(8) . .
N1 C1 N2 C3 -1.0(10) . .
Ir1 C1 N2 C3 177.8(6) . .
N1 C1 N2 C8 179.8(7) . .
Ir1 C1 N2 C8 -1.4(10) . .
F6 P1 F2 F6 -43(38) . 2_453
F4 P1 F2 F6 166(2) . 2_453
F4 P1 F2 F6 -170(2) 2_453 2_453
F1 P1 F2 F6 -14(2) . 2_453
F1 P1 F2 F6 11(2) 2_453 2_453
F3 P1 F2 F6 74(2) . 2_453
F3 P1 F2 F6 -81(2) 2_453 2_453
F5 P1 F2 F6 99(2) 2_453 2_453
F5 P1 F2 F6 -104(2) . 2_453
F2 P1 F2 F6 177(2) 2_453 2_453
N1 C2 C3 N2 0.6(12) . .
C1 N2 C3 C2 0.3(12) . .
C8 N2 C3 C2 179.4(9) . .
F6 P1 F3 F5 114(3) 2_453 2_453
F6 P1 F3 F5 -94(3) . 2_453
F4 P1 F3 F5 1(3) . 2_453
F4 P1 F3 F5 21(3) 2_453 2_453
F1 P1 F3 F5 175(3) . 2_453
F1 P1 F3 F5 -151(3) 2_453 2_453
F3 P1 F3 F5 -169(3) 2_453 2_453
F5 P1 F3 F5 111(11) . 2_453
F2 P1 F3 F5 88(3) . 2_453
F2 P1 F3 F5 -68(3) 2_453 2_453
C1 N1 C4 C6 -85.1(12) . .
C2 N1 C4 C6 94.3(12) . .
C1 N1 C4 C5 154.9(10) . .
C2 N1 C4 C5 -25.7(13) . .
C1 N1 C4 C7 36.7(11) . .
C2 N1 C4 C7 -144.0(10) . .
F6 P1 F4 F4 58(3) 2_453 2_453
F6 P1 F4 F4 -128(3) . 2_453
F1 P1 F4 F4 52(8) . 2_453
F1 P1 F4 F4 -170(2) 2_453 2_453
F3 P1 F4 F4 140(3) . 2_453
F3 P1 F4 F4 -44(3) 2_453 2_453
F5 P1 F4 F4 141(3) 2_453 2_453
F5 P1 F4 F4 -36(3) . 2_453
F2 P1 F4 F4 52(3) . 2_453
F2 P1 F4 F4 -123(3) 2_453 2_453
F6 P1 F4 F5 -82.3(10) 2_453 2_453
F6 P1 F4 F5 91.7(10) . 2_453
F4 P1 F4 F5 -141(3) 2_453 2_453
F1 P1 F4 F5 -88(6) . 2_453
F1 P1 F4 F5 49.2(18) 2_453 2_453
F3 P1 F4 F5 -0.6(12) . 2_453
F3 P1 F4 F5 175.0(13) 2_453 2_453
F5 P1 F4 F5 -176.3(3) . 2_453
F2 P1 F4 F5 -89.1(9) . 2_453
F2 P1 F4 F5 96.2(9) 2_453 2_453
F6 P1 F5 F3 87(3) 2_453 2_453
F6 P1 F5 F3 -65(3) . 2_453
F4 P1 F5 F3 -160(3) . 2_453
F4 P1 F5 F3 -178(3) 2_453 2_453
F1 P1 F5 F3 26(3) . 2_453
F1 P1 F5 F3 -6(3) 2_453 2_453
F3 P1 F5 F3 90(13) . 2_453
F5 P1 F5 F3 -169(3) 2_453 2_453
F2 P1 F5 F3 113(3) . 2_453
F2 P1 F5 F3 -92(3) 2_453 2_453
F6 P1 F5 F4 -94.2(9) 2_453 2_453
F6 P1 F5 F4 113.2(10) . 2_453
F4 P1 F5 F4 18.0(14) . 2_453
F1 P1 F5 F4 -155.1(10) . 2_453
F1 P1 F5 F4 172.5(9) 2_453 2_453
F3 P1 F5 F4 -92(12) . 2_453
F3 P1 F5 F4 178(3) 2_453 2_453
F5 P1 F5 F4 9.4(7) 2_453 2_453
F2 P1 F5 F4 -68.3(10) . 2_453
F2 P1 F5 F4 86.9(9) 2_453 2_453
F6 P1 F6 F2 177(2) 2_453 2_453
F4 P1 F6 F2 9(2) . 2_453
F4 P1 F6 F2 -15(2) 2_453 2_453
F1 P1 F6 F2 -171(2) . 2_453
F1 P1 F6 F2 164(3) 2_453 2_453
F3 P1 F6 F2 101(2) . 2_453
F3 P1 F6 F2 -103(2) 2_453 2_453
F5 P1 F6 F2 76(2) 2_453 2_453
F5 P1 F6 F2 -81(2) . 2_453
F2 P1 F6 F2 -141(35) . 2_453
F6 P1 F6 F1 13.6(6) 2_453 2_453
F4 P1 F6 F1 -154.6(8) . 2_453
F4 P1 F6 F1 -179.2(8) 2_453 2_453
F1 P1 F6 F1 25.4(11) . 2_453
F3 P1 F6 F1 -63.0(9) . 2_453
F3 P1 F6 F1 92.7(8) 2_453 2_453
F5 P1 F6 F1 -87.5(8) 2_453 2_453
F5 P1 F6 F1 115.1(9) . 2_453
F2 P1 F6 F1 55(37) . 2_453
F2 P1 F6 F1 -164(3) 2_453 2_453
C1 N2 C8 C10 101.9(10) . .
C3 N2 C8 C10 -77.2(12) . .
C1 N2 C8 C9 -136.9(9) . .
C3 N2 C8 C9 44.1(13) . .
C1 N2 C8 C11 -16.4(11) . .
C3 N2 C8 C11 164.6(9) . .
N2 C8 C11 Ir1 26.9(10) . .
C10 C8 C11 Ir1 -90.0(9) . .
C9 C8 C11 Ir1 146.5(8) . .
C1 Ir1 C11 C8 -22.6(7) . .
C1 Ir1 C11 C8 153.3(7) 2 .
C11 Ir1 C11 C8 71.8(7) 2 .
