#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:55:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179084 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/46/4304687.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_4304687
loop_
_publ_author_name
'Emily M. Gussenhoven'
'Marilyn M. Olmstead'
'James C. Fettinger'
'Alan L. Balch'
_publ_section_title
;
Interplay of Supramolecular Organization, Metallophilic Interactions, Phase
Changes, and Luminescence in Four Polymorphs of
IrI(CO)2(OC(CH3)CHC(CH3)N(p-tol))
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4570
_journal_page_last               4578
_journal_paper_doi               10.1021/ic702243z
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C14 H14 Ir N O3'
_chemical_formula_sum            'C14 H14 Ir N O3'
_chemical_formula_weight         436.46
_chemical_name_common            Ir(CO)₂(OC(CH₃)CHC(CH₃)(p-tol))
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.614(7)
_cell_length_b                   6.968(4)
_cell_length_c                   14.944(8)
_cell_measurement_reflns_used    5132
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      31.25
_cell_measurement_theta_min      2.73
_cell_volume                     1417.6(13)
_computing_cell_refinement       'SAINT 7.16 (Bruker, 2005)'
_computing_data_collection       'APEX II (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL 5.1 (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15527
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.421
_exptl_absorpt_correction_T_max  0.4723
_exptl_absorpt_correction_T_min  0.0897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Sheldrick, 2004)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       0.00254(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         2223
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0150
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0208P)²+0.3517P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0385
_refine_ls_wR_factor_ref         0.0397
_reflns_number_gt                1994
_reflns_number_total             2223
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic702243z-file005.cif
_cod_data_source_block           orange
_cod_database_code               4304687
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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_assembly
_atom_site_disorder_group
Ir1 Ir 0.529131(8) 0.2500 0.483870(7) 0.04069(5) Uani 1 2 d S . .
O1 O 0.6552(2) 0.2500 0.32228(19) 0.0871(9) Uani 1 2 d S . .
O2 O 0.71752(19) 0.2500 0.58599(19) 0.0720(7) Uani 1 2 d S . .
O3 O 0.45323(15) 0.2500 0.60031(14) 0.0456(5) Uani 1 2 d S . .
N1 N 0.39922(19) 0.2500 0.41268(16) 0.0435(5) Uani 1 2 d S . .
C1 C 0.6052(2) 0.2500 0.3828(2) 0.0554(8) Uani 1 2 d S . .
C2 C 0.6456(3) 0.2500 0.5476(2) 0.0502(7) Uani 1 2 d S . .
C3 C 0.3248(3) 0.2500 0.7050(2) 0.0667(10) Uani 1 2 d S . .
H3B H 0.2862 0.3621 0.7179 0.080 Uiso 1 1 d R . .
H3A H 0.3844 0.2500 0.7399 0.080 Uiso 1 2 d SR . .
C4 C 0.3584(3) 0.2500 0.6093(2) 0.0482(7) Uani 1 2 d S . .
C5 C 0.2920(3) 0.2500 0.5409(2) 0.0543(8) Uani 1 2 d S . .
H5 H 0.2262 0.2500 0.5577 0.065 Uiso 1 2 calc SR . .
C6 C 0.3104(2) 0.2500 0.4473(2) 0.0475(6) Uani 1 2 d S . .
C7 C 0.2210(3) 0.2500 0.3883(3) 0.0660(9) Uani 1 2 d S . .
H7A H 0.2219 0.1385 0.3505 0.079 Uiso 1 1 d R . .
H7B H 0.1616 0.2500 0.4239 0.079 Uiso 1 2 d SR . .
C8 C 0.4082(2) 0.2500 0.31577(19) 0.0431(6) Uani 1 2 d S . .
C9 C 0.4155(2) 0.0798(3) 0.26973(15) 0.0635(6) Uani 1 1 d . . .
H9 H 0.4147 -0.0361 0.3005 0.076 Uiso 1 1 calc R . .
C10 C 0.4241(2) 0.0815(4) 0.17725(16) 0.0672(7) Uani 1 1 d . . .
H10 H 0.4278 -0.0345 0.1467 0.081 Uiso 1 1 calc R . .
C11 C 0.4275(2) 0.2500 0.1295(2) 0.0531(7) Uani 1 2 d S . .
C12 C 0.4344(4) 0.2500 0.0285(2) 0.0759(12) Uani 1 2 d S . .
H12A H 0.4305 0.3795 0.0068 0.114 Uiso 0.50 1 calc PR A -1
H12B H 0.3813 0.1762 0.0040 0.114 Uiso 0.50 1 calc PR A -1
H12C H 0.4959 0.1944 0.0105 0.114 Uiso 0.50 1 calc PR A -1
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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
C1 Ir1 C2 86.54(15) . . ?
C1 Ir1 O3 176.26(12) . . ?
C2 Ir1 O3 89.72(12) . . ?
C1 Ir1 N1 93.41(13) . . ?
C2 Ir1 N1 179.95(12) . . ?
O3 Ir1 N1 90.33(10) . . ?
C1 Ir1 O1 0.97(12) . . ?
C2 Ir1 O1 85.57(13) . . ?
O3 Ir1 O1 175.30(9) . . ?
N1 Ir1 O1 94.38(10) . . ?
C1 Ir1 O2 86.31(12) . . ?
C2 Ir1 O2 0.23(12) . . ?
O3 Ir1 O2 89.95(9) . . ?
N1 Ir1 O2 179.72(9) . . ?
O1 Ir1 O2 85.35(9) . . ?
C1 Ir1 C4 163.32(13) . . ?
C2 Ir1 C4 110.14(13) . . ?
O3 Ir1 C4 20.42(9) . . ?
N1 Ir1 C4 69.91(10) . . ?
O1 Ir1 C4 164.28(9) . . ?
O2 Ir1 C4 110.37(9) . . ?
C1 Ir1 C8 67.69(13) . . ?
C2 Ir1 C8 154.23(12) . . ?
O3 Ir1 C8 116.05(9) . . ?
N1 Ir1 C8 25.72(9) . . ?
O1 Ir1 C8 68.65(10) . . ?
O2 Ir1 C8 154.00(8) . . ?
C4 Ir1 C8 95.63(9) . . ?
C1 Ir1 C6 114.04(12) . . ?
C2 Ir1 C6 159.42(13) . . ?
O3 Ir1 C6 69.70(9) . . ?
N1 Ir1 C6 20.63(9) . . ?
O1 Ir1 C6 115.00(9) . . ?
O2 Ir1 C6 159.65(8) . . ?
C4 Ir1 C6 49.28(9) . . ?
C8 Ir1 C6 46.35(8) . . ?
C1 Ir1 C5 139.23(13) . . ?
C2 Ir1 C5 134.22(14) . . ?
O3 Ir1 C5 44.50(9) . . ?
N1 Ir1 C5 45.82(10) . . ?
O1 Ir1 C5 140.20(9) . . ?
O2 Ir1 C5 134.45(9) . . ?
C4 Ir1 C5 24.08(9) . . ?
C8 Ir1 C5 71.55(9) . . ?
C6 Ir1 C5 25.20(9) . . ?
C1 Ir1 Ir1 103.573(15) . 3_646 ?
C2 Ir1 Ir1 96.88(3) . 3_646 ?
O3 Ir1 Ir1 76.863(12) . 3_646 ?
N1 Ir1 Ir1 83.132(19) . 3_646 ?
O1 Ir1 Ir1 103.676(11) . 3_646 ?
O2 Ir1 Ir1 96.932(17) . 3_646 ?
C4 Ir1 Ir1 75.216(10) . 3_646 ?
C8 Ir1 Ir1 89.496(18) . 3_646 ?
C6 Ir1 Ir1 78.917(14) . 3_646 ?
C5 Ir1 Ir1 75.709(11) . 3_646 ?
C1 Ir1 Ir1 103.573(15) . 5_656 ?
C2 Ir1 Ir1 96.88(3) . 5_656 ?
O3 Ir1 Ir1 76.863(12) . 5_656 ?
N1 Ir1 Ir1 83.132(19) . 5_656 ?
O1 Ir1 Ir1 103.676(11) . 5_656 ?
O2 Ir1 Ir1 96.932(17) . 5_656 ?
C4 Ir1 Ir1 75.216(10) . 5_656 ?
C8 Ir1 Ir1 89.496(18) . 5_656 ?
C6 Ir1 Ir1 78.917(14) . 5_656 ?
C5 Ir1 Ir1 75.709(11) . 5_656 ?
Ir1 Ir1 Ir1 0.000(5) 3_646 5_656 ?
C1 Ir1 Ir1 103.573(15) . 3_656 ?
C2 Ir1 Ir1 96.88(3) . 3_656 ?
O3 Ir1 Ir1 76.863(12) . 3_656 ?
N1 Ir1 Ir1 83.132(19) . 3_656 ?
O1 Ir1 Ir1 103.676(12) . 3_656 ?
O2 Ir1 Ir1 96.932(17) . 3_656 ?
C4 Ir1 Ir1 75.216(10) . 3_656 ?
C8 Ir1 Ir1 89.496(18) . 3_656 ?
C6 Ir1 Ir1 78.917(14) . 3_656 ?
C5 Ir1 Ir1 75.709(11) . 3_656 ?
Ir1 Ir1 Ir1 150.16(2) 3_646 3_656 ?
Ir1 Ir1 Ir1 150.16(2) 5_656 3_656 ?
C1 Ir1 Ir1 103.573(15) . 5_666 ?
C2 Ir1 Ir1 96.88(3) . 5_666 ?
O3 Ir1 Ir1 76.863(12) . 5_666 ?
N1 Ir1 Ir1 83.132(19) . 5_666 ?
O1 Ir1 Ir1 103.676(12) . 5_666 ?
O2 Ir1 Ir1 96.932(17) . 5_666 ?
C4 Ir1 Ir1 75.216(10) . 5_666 ?
C8 Ir1 Ir1 89.496(18) . 5_666 ?
C6 Ir1 Ir1 78.917(14) . 5_666 ?
C5 Ir1 Ir1 75.709(11) . 5_666 ?
Ir1 Ir1 Ir1 150.16(2) 3_646 5_666 ?
Ir1 Ir1 Ir1 150.16(2) 5_656 5_666 ?
Ir1 Ir1 Ir1 0.000(3) 3_656 5_666 ?
C1 Ir1 O3 71.57(4) . 5_666 ?
C2 Ir1 O3 96.83(5) . 5_666 ?
O3 Ir1 O3 108.93(3) . 5_666 ?
N1 Ir1 O3 83.15(4) . 5_666 ?
O1 Ir1 O3 71.72(4) . 5_666 ?
O2 Ir1 O3 96.76(4) . 5_666 ?
C4 Ir1 O3 105.25(4) . 5_666 ?
C8 Ir1 O3 75.64(4) . 5_666 ?
C6 Ir1 O3 90.14(4) . 5_666 ?
C5 Ir1 O3 98.57(4) . 5_666 ?
Ir1 Ir1 O3 165.13(3) 3_646 5_666 ?
Ir1 Ir1 O3 165.13(3) 5_656 5_666 ?
Ir1 Ir1 O3 32.07(4) 3_656 5_666 ?
Ir1 Ir1 O3 32.07(4) 5_666 5_666 ?
C1 Ir1 O3 71.57(4) . 5_656 ?
C2 Ir1 O3 96.83(5) . 5_656 ?
O3 Ir1 O3 108.93(3) . 5_656 ?
N1 Ir1 O3 83.15(4) . 5_656 ?
O1 Ir1 O3 71.72(4) . 5_656 ?
O2 Ir1 O3 96.76(4) . 5_656 ?
C4 Ir1 O3 105.25(4) . 5_656 ?
C8 Ir1 O3 75.64(4) . 5_656 ?
C6 Ir1 O3 90.14(4) . 5_656 ?
C5 Ir1 O3 98.57(4) . 5_656 ?
Ir1 Ir1 O3 32.07(4) 3_646 5_656 ?
Ir1 Ir1 O3 32.07(4) 5_656 5_656 ?
Ir1 Ir1 O3 165.13(3) 3_656 5_656 ?
Ir1 Ir1 O3 165.13(3) 5_666 5_656 ?
O3 Ir1 O3 139.63(7) 5_666 5_656 ?
C1 O1 Ir1 1.6(2) . . ?
C2 O2 Ir1 0.37(19) . . ?
C2 O2 Ir1 46.22(6) . 3_646 ?
Ir1 O2 Ir1 46.31(3) . 3_646 ?
C2 O2 Ir1 46.22(6) . 5_656 ?
Ir1 O2 Ir1 46.31(3) . 5_656 ?
Ir1 O2 Ir1 0.000(2) 3_646 5_656 ?
C2 O2 Ir1 46.22(5) . 3_656 ?
Ir1 O2 Ir1 46.31(3) . 3_656 ?
Ir1 O2 Ir1 89.47(6) 3_646 3_656 ?
Ir1 O2 Ir1 89.47(6) 5_656 3_656 ?
C2 O2 Ir1 46.22(5) . 5_666 ?
Ir1 O2 Ir1 46.31(3) . 5_666 ?
Ir1 O2 Ir1 89.47(6) 3_646 5_666 ?
Ir1 O2 Ir1 89.47(6) 5_656 5_666 ?
Ir1 O2 Ir1 0.000(3) 3_656 5_666 ?
C4 O3 Ir1 126.6(2) . . ?
C4 O3 Ir1 95.70(7) . 3_646 ?
Ir1 O3 Ir1 71.07(3) . 3_646 ?
C4 O3 Ir1 95.70(7) . 5_656 ?
Ir1 O3 Ir1 71.07(3) . 5_656 ?
Ir1 O3 Ir1 0.000(5) 3_646 5_656 ?
C4 O3 Ir1 95.70(7) . 3_656 ?
Ir1 O3 Ir1 71.07(3) . 3_656 ?
Ir1 O3 Ir1 139.63(7) 3_646 3_656 ?
Ir1 O3 Ir1 139.63(7) 5_656 3_656 ?
C4 O3 Ir1 95.70(7) . 5_666 ?
Ir1 O3 Ir1 71.07(3) . 5_666 ?
Ir1 O3 Ir1 139.63(7) 3_646 5_666 ?
Ir1 O3 Ir1 139.63(7) 5_656 5_666 ?
Ir1 O3 Ir1 0.000(5) 3_656 5_666 ?
C6 N1 C8 118.0(3) . . ?
C6 N1 Ir1 125.8(2) . . ?
C8 N1 Ir1 116.2(2) . . ?
C6 N1 Ir1 94.20(9) . 3_656 ?
C8 N1 Ir1 111.76(6) . 3_656 ?
Ir1 N1 Ir1 65.48(4) . 3_656 ?
C6 N1 Ir1 94.20(9) . 5_666 ?
C8 N1 Ir1 111.76(6) . 5_666 ?
Ir1 N1 Ir1 65.48(4) . 5_666 ?
Ir1 N1 Ir1 0.000(4) 3_656 5_666 ?
C6 N1 Ir1 94.20(9) . 5_656 ?
C8 N1 Ir1 111.76(6) . 5_656 ?
Ir1 N1 Ir1 65.48(4) . 5_656 ?
Ir1 N1 Ir1 124.63(7) 3_656 5_656 ?
Ir1 N1 Ir1 124.63(7) 5_666 5_656 ?
C6 N1 Ir1 94.20(9) . 3_646 ?
C8 N1 Ir1 111.76(6) . 3_646 ?
Ir1 N1 Ir1 65.48(4) . 3_646 ?
Ir1 N1 Ir1 124.63(7) 3_656 3_646 ?
Ir1 N1 Ir1 124.63(7) 5_666 3_646 ?
Ir1 N1 Ir1 0.000(3) 5_656 3_646 ?
O1 C1 Ir1 177.5(3) . . ?
O1 C1 Ir1 127.60(4) . 3_656 ?
Ir1 C1 Ir1 52.63(4) . 3_656 ?
O1 C1 Ir1 127.60(4) . 5_666 ?
Ir1 C1 Ir1 52.63(4) . 5_666 ?
Ir1 C1 Ir1 0.000(4) 3_656 5_666 ?
O1 C1 Ir1 127.60(4) . 5_656 ?
Ir1 C1 Ir1 52.63(4) . 5_656 ?
Ir1 C1 Ir1 104.37(8) 3_656 5_656 ?
Ir1 C1 Ir1 104.37(8) 5_666 5_656 ?
O1 C1 Ir1 127.60(4) . 3_646 ?
Ir1 C1 Ir1 52.63(4) . 3_646 ?
Ir1 C1 Ir1 104.37(8) 3_656 3_646 ?
Ir1 C1 Ir1 104.37(8) 5_666 3_646 ?
Ir1 C1 Ir1 0.000(4) 5_656 3_646 ?
O2 C2 Ir1 179.4(3) . . ?
O2 C2 Ir1 122.64(7) . 3_646 ?
Ir1 C2 Ir1 57.50(5) . 3_646 ?
O2 C2 Ir1 122.64(7) . 5_656 ?
Ir1 C2 Ir1 57.50(5) . 5_656 ?
Ir1 C2 Ir1 0.000(4) 3_646 5_656 ?
O2 C2 Ir1 122.64(7) . 3_656 ?
Ir1 C2 Ir1 57.50(5) . 3_656 ?
Ir1 C2 Ir1 110.34(9) 3_646 3_656 ?
Ir1 C2 Ir1 110.34(9) 5_656 3_656 ?
O2 C2 Ir1 122.64(7) . 5_666 ?
Ir1 C2 Ir1 57.50(5) . 5_666 ?
Ir1 C2 Ir1 110.34(9) 3_646 5_666 ?
Ir1 C2 Ir1 110.34(9) 5_656 5_666 ?
Ir1 C2 Ir1 0.000(4) 3_656 5_666 ?
C4 C3 Ir1 22.37(17) . . ?
C4 C3 Ir1 47.81(6) . 3_646 ?
Ir1 C3 Ir1 45.46(3) . 3_646 ?
C4 C3 Ir1 47.81(6) . 5_656 ?
Ir1 C3 Ir1 45.46(3) . 5_656 ?
Ir1 C3 Ir1 0.000(2) 3_646 5_656 ?
C4 C3 Ir1 47.81(6) . 3_656 ?
Ir1 C3 Ir1 45.46(3) . 3_656 ?
Ir1 C3 Ir1 90.51(7) 3_646 3_656 ?
Ir1 C3 Ir1 90.51(7) 5_656 3_656 ?
C4 C3 Ir1 47.81(6) . 5_666 ?
Ir1 C3 Ir1 45.46(3) . 5_666 ?
Ir1 C3 Ir1 90.51(7) 3_646 5_666 ?
Ir1 C3 Ir1 90.51(7) 5_656 5_666 ?
Ir1 C3 Ir1 0.000(2) 3_656 5_666 ?
C4 C3 H3B 110.9 . . ?
Ir1 C3 H3B 120.3 . . ?
Ir1 C3 H3B 156.1 3_646 . ?
Ir1 C3 H3B 156.1 5_656 . ?
Ir1 C3 H3B 76.1 3_656 . ?
Ir1 C3 H3B 76.1 5_666 . ?
C4 C3 H3A 105.0 . . ?
Ir1 C3 H3A 82.6 . . ?
Ir1 C3 H3A 88.3 3_646 . ?
Ir1 C3 H3A 88.3 5_656 . ?
Ir1 C3 H3A 88.3 3_656 . ?
Ir1 C3 H3A 88.3 5_666 . ?
H3B C3 H3A 110.6 . . ?
O3 C4 C5 125.5(3) . . ?
O3 C4 C3 113.7(3) . . ?
C5 C4 C3 120.8(3) . . ?
O3 C4 Ir1 32.94(14) . . ?
C5 C4 Ir1 92.6(2) . . ?
C3 C4 Ir1 146.6(3) . . ?
O3 C4 Ir1 65.70(7) . 3_656 ?
C5 C4 Ir1 89.60(11) . 3_656 ?
C3 C4 Ir1 116.25(8) . 3_656 ?
Ir1 C4 Ir1 59.34(4) . 3_656 ?
O3 C4 Ir1 65.70(7) . 5_666 ?
C5 C4 Ir1 89.60(11) . 5_666 ?
C3 C4 Ir1 116.25(8) . 5_666 ?
Ir1 C4 Ir1 59.34(4) . 5_666 ?
Ir1 C4 Ir1 0.000(4) 3_656 5_666 ?
O3 C4 Ir1 65.70(7) . 5_656 ?
C5 C4 Ir1 89.60(11) . 5_656 ?
C3 C4 Ir1 116.25(8) . 5_656 ?
Ir1 C4 Ir1 59.34(4) . 5_656 ?
Ir1 C4 Ir1 118.57(8) 3_656 5_656 ?
Ir1 C4 Ir1 118.57(8) 5_666 5_656 ?
O3 C4 Ir1 65.70(7) . 3_646 ?
C5 C4 Ir1 89.60(11) . 3_646 ?
C3 C4 Ir1 116.25(8) . 3_646 ?
Ir1 C4 Ir1 59.34(4) . 3_646 ?
Ir1 C4 Ir1 118.57(8) 3_656 3_646 ?
Ir1 C4 Ir1 118.57(8) 5_666 3_646 ?
Ir1 C4 Ir1 0.000(3) 5_656 3_646 ?
C4 C5 C6 128.3(3) . . ?
C4 C5 Ir1 63.31(18) . . ?
C6 C5 Ir1 65.03(17) . . ?
C4 C5 Ir1 71.76(10) . 3_656 ?
C6 C5 Ir1 79.26(11) . 3_656 ?
Ir1 C5 Ir1 54.97(4) . 3_656 ?
C4 C5 Ir1 71.76(10) . 5_666 ?
C6 C5 Ir1 79.26(11) . 5_666 ?
Ir1 C5 Ir1 54.97(4) . 5_666 ?
Ir1 C5 Ir1 0.000(3) 3_656 5_666 ?
C4 C5 Ir1 71.76(10) . 5_656 ?
C6 C5 Ir1 79.26(11) . 5_656 ?
Ir1 C5 Ir1 54.97(4) . 5_656 ?
Ir1 C5 Ir1 109.48(9) 3_656 5_656 ?
Ir1 C5 Ir1 109.48(9) 5_666 5_656 ?
C4 C5 Ir1 71.76(10) . 3_646 ?
C6 C5 Ir1 79.26(11) . 3_646 ?
Ir1 C5 Ir1 54.97(4) . 3_646 ?
Ir1 C5 Ir1 109.48(9) 3_656 3_646 ?
Ir1 C5 Ir1 109.48(9) 5_666 3_646 ?
Ir1 C5 Ir1 0.000(3) 5_656 3_646 ?
C4 C5 H5 115.8 . . ?
C6 C5 H5 115.8 . . ?
Ir1 C5 H5 179.1 . . ?
Ir1 C5 H5 125.0 3_656 . ?
Ir1 C5 H5 125.0 5_666 . ?
Ir1 C5 H5 125.0 5_656 . ?
Ir1 C5 H5 125.0 3_646 . ?
N1 C6 C5 123.4(3) . . ?
N1 C6 C7 120.9(3) . . ?
C5 C6 C7 115.8(3) . . ?
N1 C6 Ir1 33.58(14) . . ?
C5 C6 Ir1 89.8(2) . . ?
C7 C6 Ir1 154.5(2) . . ?
N1 C6 Ir1 67.78(9) . 3_656 ?
C5 C6 Ir1 81.50(11) . 3_656 ?
C7 C6 Ir1 124.03(5) . 3_656 ?
Ir1 C6 Ir1 56.59(4) . 3_656 ?
N1 C6 Ir1 67.78(9) . 5_666 ?
C5 C6 Ir1 81.50(11) . 5_666 ?
C7 C6 Ir1 124.03(5) . 5_666 ?
Ir1 C6 Ir1 56.59(4) . 5_666 ?
Ir1 C6 Ir1 0.000(2) 3_656 5_666 ?
N1 C6 Ir1 67.78(9) . 5_656 ?
C5 C6 Ir1 81.50(11) . 5_656 ?
C7 C6 Ir1 124.03(5) . 5_656 ?
Ir1 C6 Ir1 56.59(4) . 5_656 ?
Ir1 C6 Ir1 110.56(8) 3_656 5_656 ?
Ir1 C6 Ir1 110.56(8) 5_666 5_656 ?
N1 C6 Ir1 67.78(9) . 3_646 ?
C5 C6 Ir1 81.50(11) . 3_646 ?
C7 C6 Ir1 124.03(5) . 3_646 ?
Ir1 C6 Ir1 56.59(4) . 3_646 ?
Ir1 C6 Ir1 110.56(8) 3_656 3_646 ?
Ir1 C6 Ir1 110.56(8) 5_666 3_646 ?
Ir1 C6 Ir1 0.000(3) 5_656 3_646 ?
C6 C7 Ir1 17.12(15) . . ?
C6 C7 H7A 109.5 . . ?
Ir1 C7 H7A 100.2 . . ?
C6 C7 H7B 110.7 . . ?
Ir1 C7 H7B 127.9 . . ?
H7A C7 H7B 109.5 . . ?
C9 C8 C9 119.2(3) 7_565 . ?
C9 C8 N1 120.33(14) 7_565 . ?
C9 C8 N1 120.33(14) . . ?
C9 C8 Ir1 112.26(17) 7_565 . ?
C9 C8 Ir1 112.26(17) . . ?
N1 C8 Ir1 38.06(14) . . ?
C9 C8 Ir1 70.38(13) 7_565 3_656 ?
C9 C8 Ir1 161.9(2) . 3_656 ?
N1 C8 Ir1 51.45(6) . 3_656 ?
Ir1 C8 Ir1 50.50(3) . 3_656 ?
C9 C8 Ir1 70.38(13) 7_565 5_666 ?
C9 C8 Ir1 161.9(2) . 5_666 ?
N1 C8 Ir1 51.45(6) . 5_666 ?
Ir1 C8 Ir1 50.50(3) . 5_666 ?
Ir1 C8 Ir1 0.000(2) 3_656 5_666 ?
C9 C8 Ir1 161.9(2) 7_565 5_656 ?
C9 C8 Ir1 70.38(13) . 5_656 ?
N1 C8 Ir1 51.45(6) . 5_656 ?
Ir1 C8 Ir1 50.50(3) . 5_656 ?
Ir1 C8 Ir1 96.43(7) 3_656 5_656 ?
Ir1 C8 Ir1 96.43(7) 5_666 5_656 ?
C9 C8 Ir1 161.9(2) 7_565 3_646 ?
C9 C8 Ir1 70.38(13) . 3_646 ?
N1 C8 Ir1 51.45(6) . 3_646 ?
Ir1 C8 Ir1 50.50(3) . 3_646 ?
Ir1 C8 Ir1 96.43(7) 3_656 3_646 ?
Ir1 C8 Ir1 96.43(7) 5_666 3_646 ?
Ir1 C8 Ir1 0.0 5_656 3_646 ?
C8 C9 C10 119.8(2) . . ?
C8 C9 Ir1 47.89(14) . . ?
C10 C9 Ir1 144.4(2) . . ?
C8 C9 Ir1 92.52(15) . 3_646 ?
C10 C9 Ir1 145.35(19) . 3_646 ?
Ir1 C9 Ir1 51.73(4) . 3_646 ?
C8 C9 Ir1 92.52(15) . 5_656 ?
C10 C9 Ir1 145.35(19) . 5_656 ?
Ir1 C9 Ir1 51.73(4) . 5_656 ?
Ir1 C9 Ir1 0.000(3) 3_646 5_656 ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
Ir1 C9 H9 81.8 . . ?
Ir1 C9 H9 30.2 3_646 . ?
Ir1 C9 H9 30.2 5_656 . ?
C11 C10 C9 121.8(2) . . ?
C11 C10 Ir1 105.58(16) . . ?
C9 C10 Ir1 26.18(15) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
Ir1 C10 H10 130.3 . . ?
C10 C11 C10 117.3(3) 7_565 . ?
C10 C11 C12 121.33(15) 7_565 . ?
C10 C11 C12 121.33(15) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
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 C1 1.831(3) . ?
Ir1 C2 1.849(4) . ?
Ir1 O3 2.024(2) . ?
Ir1 N1 2.064(3) . ?
Ir1 O1 2.963(3) . ?
Ir1 O2 2.984(3) . ?
Ir1 C4 2.986(3) . ?
Ir1 C8 3.004(3) . ?
Ir1 C6 3.027(4) . ?
Ir1 C5 3.339(4) . ?
Ir1 Ir1 3.6055(18) 3_646 ?
Ir1 Ir1 3.6055(18) 5_656 ?
Ir1 Ir1 3.6055(18) 3_656 ?
Ir1 Ir1 3.6055(18) 5_666 ?
Ir1 O3 3.7119(19) 5_666 ?
Ir1 O3 3.7119(19) 5_656 ?
O1 C1 1.133(4) . ?
O2 C2 1.136(4) . ?
O2 Ir1 4.950(3) 3_646 ?
O2 Ir1 4.950(3) 5_656 ?
O2 Ir1 4.950(3) 3_656 ?
O2 Ir1 4.950(3) 5_666 ?
O3 C4 1.299(4) . ?
O3 Ir1 3.7119(19) 3_646 ?
O3 Ir1 3.7119(19) 5_656 ?
O3 Ir1 3.7119(19) 3_656 ?
O3 Ir1 3.7119(19) 5_666 ?
N1 C6 1.315(4) . ?
N1 C8 1.453(4) . ?
N1 Ir1 3.934(2) 3_656 ?
N1 Ir1 3.934(2) 5_666 ?
N1 Ir1 3.934(2) 5_656 ?
N1 Ir1 3.934(2) 3_646 ?
C1 Ir1 4.410(3) 3_656 ?
C1 Ir1 4.410(3) 5_666 ?
C1 Ir1 4.410(3) 5_656 ?
C1 Ir1 4.410(3) 3_646 ?
C2 Ir1 4.244(3) 3_646 ?
C2 Ir1 4.244(3) 5_656 ?
C2 Ir1 4.244(3) 3_656 ?
C2 Ir1 4.244(3) 5_666 ?
C3 C4 1.502(4) . ?
C3 Ir1 4.905(3) 3_646 ?
C3 Ir1 4.905(3) 5_656 ?
C3 Ir1 4.905(3) 3_656 ?
C3 Ir1 4.905(3) 5_666 ?
C3 H3B 0.9604 . ?
C3 H3A 0.9645 . ?
C4 C5 1.364(5) . ?
C4 Ir1 4.053(2) 3_656 ?
C4 Ir1 4.053(2) 5_666 ?
C4 Ir1 4.053(2) 5_656 ?
C4 Ir1 4.053(2) 3_646 ?
C5 C6 1.422(5) . ?
C5 Ir1 4.267(3) 3_656 ?
C5 Ir1 4.267(3) 5_666 ?
C5 Ir1 4.267(3) 5_656 ?
C5 Ir1 4.267(3) 3_646 ?
C5 H5 0.9300 . ?
C6 C7 1.503(5) . ?
C6 Ir1 4.239(2) 3_656 ?
C6 Ir1 4.239(2) 5_666 ?
C6 Ir1 4.239(2) 5_656 ?
C6 Ir1 4.239(2) 3_646 ?
C7 H7A 0.9604 . ?
C7 H7B 0.9677 . ?
C8 C9 1.374(3) 7_565 ?
C8 C9 1.375(3) . ?
C8 Ir1 4.672(3) 3_656 ?
C8 Ir1 4.672(3) 5_666 ?
C8 Ir1 4.672(3) 5_656 ?
C8 Ir1 4.672(3) 3_646 ?
C9 C10 1.387(3) . ?
C9 Ir1 4.406(3) 3_646 ?
C9 Ir1 4.406(3) 5_656 ?
C9 H9 0.9300 . ?
C10 C11 1.374(3) . ?
C10 H10 0.9300 . ?
C11 C10 1.374(3) 7_565 ?
C11 C12 1.513(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
