#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:27:13 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179750 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/46/7004674.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_7004674
loop_
_publ_author_name
'Chen, Fang-Fang'
'Bian, Zu-Qiang'
'Lou, Bin'
'Ma, En'
'Liu, Zhi-Wei'
'Nie, Dao-Bo'
'Chen, Zhu-Qi'
'Bian, Jiang'
'Chen, Zhong-Ning'
'Huang, Chun-Hui'
_publ_section_title
;
 Sensitised near-infrared emission from lanthanides using an iridium
 complex as a ligand in heteronuclear Ir2Ln arrays
;
_journal_issue                   41
_journal_name_full               'Dalton Transactions'
_journal_page_first              5577
_journal_paper_doi               10.1039/b810016k
_journal_year                    2008
_chemical_formula_sum            'C39 H24 F5 Ir N4 O2'
_chemical_formula_weight         867.82
_chemical_name_common
;
Iridium bis(2-phenylpyridinato-N,C2) (4,4,5,5,5-pentafluoro-1-
(1,10-phenanthrolin-2-yl)pentane-1,3-dionate)
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 98.554(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.612(2)
_cell_length_b                   17.190(3)
_cell_length_c                   18.641(3)
_cell_measurement_reflns_used    4775
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.85
_cell_measurement_theta_min      2.51
_cell_volume                     3996.4(11)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0790
_diffrn_reflns_av_sigmaI/netI    0.1016
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19499
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    3.400
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.704585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.405
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7008
_refine_ls_number_restraints     313
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1168
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0479P)²+3.1411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                3935
_reflns_number_total             7008
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b810016k.txt
_cod_data_source_block           61106c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        3996.4(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7004674
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir -0.01728(3) 0.755021(19) 0.864383(18) 0.03921(12) Uani 1 1 d . . .
O1 O 0.1509(6) 0.6419(4) 1.0221(4) 0.064(2) Uani 1 1 d . . .
O2 O 0.3013(5) 0.8558(4) 0.9931(4) 0.074(2) Uani 1 1 d . A .
N1 N -0.1028(6) 0.6712(4) 0.9106(4) 0.043(2) Uani 1 1 d . . .
N2 N 0.0710(6) 0.8273(4) 0.8086(4) 0.0387(18) Uani 1 1 d . . .
N3 N -0.1231(6) 0.8516(4) 0.8777(4) 0.0400(19) Uani 1 1 d . . .
N4 N 0.0421(6) 0.7991(4) 0.9762(4) 0.0383(18) Uani 1 1 d . . .
C1 C -0.1956(8) 0.6845(6) 0.9360(5) 0.055(3) Uani 1 1 d . . .
H1 H -0.2241 0.7345 0.9340 0.065 Uiso 1 1 calc R . .
C2 C -0.2487(9) 0.6255(6) 0.9648(6) 0.072(3) Uani 1 1 d . . .
H2 H -0.3123 0.6353 0.9828 0.087 Uiso 1 1 calc R . .
C3 C -0.2067(10) 0.5508(6) 0.9669(6) 0.068(3) Uani 1 1 d . . .
H3 H -0.2415 0.5102 0.9869 0.082 Uiso 1 1 calc R . .
C4 C -0.1137(9) 0.5373(6) 0.9393(6) 0.060(3) Uani 1 1 d . . .
H4 H -0.0853 0.4873 0.9408 0.071 Uiso 1 1 calc R . .
C5 C -0.0609(8) 0.5979(5) 0.9088(5) 0.046(2) Uani 1 1 d . . .
C6 C 0.0353(7) 0.5911(5) 0.8755(5) 0.044(2) Uani 1 1 d . . .
C7 C 0.0868(9) 0.5207(5) 0.8682(6) 0.060(3) Uani 1 1 d . . .
H7 H 0.0591 0.4754 0.8853 0.072 Uiso 1 1 calc R . .
C8 C 0.1773(10) 0.5171(6) 0.8362(6) 0.074(4) Uani 1 1 d . . .
H8 H 0.2101 0.4696 0.8299 0.089 Uiso 1 1 calc R . .
C9 C 0.2194(9) 0.5864(7) 0.8133(6) 0.068(3) Uani 1 1 d . . .
H9 H 0.2817 0.5851 0.7922 0.081 Uiso 1 1 calc R . .
C10 C 0.1696(8) 0.6569(6) 0.8217(5) 0.056(3) Uani 1 1 d . . .
H10 H 0.1995 0.7024 0.8065 0.067 Uiso 1 1 calc R . .
C11 C 0.0757(7) 0.6610(5) 0.8524(5) 0.042(2) Uani 1 1 d . . .
C12 C 0.1555(8) 0.8672(5) 0.8387(6) 0.056(3) Uani 1 1 d . . .
H12 H 0.1755 0.8648 0.8887 0.067 Uiso 1 1 calc R . .
C13 C 0.2160(9) 0.9128(6) 0.7978(7) 0.067(3) Uani 1 1 d . . .
H13 H 0.2730 0.9425 0.8205 0.080 Uiso 1 1 calc R . .
C14 C 0.1898(9) 0.9130(7) 0.7237(7) 0.072(3) Uani 1 1 d . . .
H14 H 0.2306 0.9414 0.6952 0.087 Uiso 1 1 calc R . .
C15 C 0.1030(9) 0.8711(6) 0.6924(6) 0.063(3) Uani 1 1 d . . .
H15 H 0.0841 0.8712 0.6423 0.075 Uiso 1 1 calc R . .
C16 C 0.0423(8) 0.8277(5) 0.7356(5) 0.047(2) Uani 1 1 d . . .
C17 C -0.0512(8) 0.7791(5) 0.7079(6) 0.051(3) Uani 1 1 d . . .
C18 C -0.1004(9) 0.7784(6) 0.6368(6) 0.060(3) Uani 1 1 d . . .
H18 H -0.0756 0.8107 0.6029 0.072 Uiso 1 1 calc R . .
C19 C -0.1851(10) 0.7306(7) 0.6164(6) 0.073(3) Uani 1 1 d . . .
H19 H -0.2189 0.7299 0.5685 0.088 Uiso 1 1 calc R . .
C20 C -0.2212(9) 0.6821(7) 0.6686(6) 0.073(3) Uani 1 1 d . . .
H20 H -0.2786 0.6486 0.6549 0.088 Uiso 1 1 calc R . .
C21 C -0.1716(8) 0.6839(6) 0.7405(6) 0.059(3) Uani 1 1 d . . .
H21 H -0.1956 0.6504 0.7739 0.070 Uiso 1 1 calc R . .
C22 C -0.0888(7) 0.7332(5) 0.7634(6) 0.051(3) Uani 1 1 d . . .
C23 C -0.2008(8) 0.8780(5) 0.8290(6) 0.054(3) Uani 1 1 d . . .
H23 H -0.2139 0.8531 0.7843 0.065 Uiso 1 1 calc R . .
C24 C -0.2633(8) 0.9400(6) 0.8405(6) 0.061(3) Uani 1 1 d . . .
H24 H -0.3150 0.9577 0.8033 0.074 Uiso 1 1 calc R . .
C25 C -0.2505(8) 0.9761(6) 0.9063(6) 0.061(3) Uani 1 1 d . . .
H25 H -0.2941 1.0176 0.9153 0.074 Uiso 1 1 calc R . .
C26 C -0.1698(8) 0.9490(5) 0.9597(6) 0.049(3) Uani 1 1 d . . .
C27 C -0.1491(8) 0.9819(5) 1.0316(6) 0.058(3) Uani 1 1 d . . .
H27 H -0.1916 1.0227 1.0436 0.069 Uiso 1 1 calc R . .
C28 C -0.0709(8) 0.9554(5) 1.0810(6) 0.055(3) Uani 1 1 d . . .
H28 H -0.0607 0.9775 1.1271 0.067 Uiso 1 1 calc R . .
C29 C -0.0019(7) 0.8938(5) 1.0652(5) 0.044(2) Uani 1 1 d . . .
C30 C 0.0821(8) 0.8661(5) 1.1157(5) 0.053(3) Uani 1 1 d . . .
H30 H 0.0952 0.8868 1.1623 0.063 Uiso 1 1 calc R . .
C31 C 0.1441(8) 0.8084(6) 1.0953(5) 0.056(3) Uani 1 1 d . . .
H31 H 0.2018 0.7901 1.1279 0.067 Uiso 1 1 calc R . .
C32 C 0.1223(7) 0.7750(5) 1.0241(5) 0.041(2) Uani 1 1 d . . .
C33 C -0.0199(7) 0.8587(4) 0.9958(5) 0.040(2) Uani 1 1 d . . .
C34 C -0.1069(7) 0.8867(5) 0.9440(5) 0.038(2) Uani 1 1 d . . .
C35 C 0.1899(8) 0.7062(5) 1.0097(5) 0.048(3) Uani 1 1 d . . .
C36 C 0.2941(8) 0.7179(6) 0.9910(6) 0.066(3) Uani 1 1 d . A .
H36 H 0.3344 0.6743 0.9830 0.079 Uiso 1 1 calc R . .
C37 C 0.3373(7) 0.7885(7) 0.9843(7) 0.071(3) Uani 1 1 d D . .
C38 C 0.4488(10) 0.7910(10) 0.9584(9) 0.143(7) Uani 0.50 1 d PDU A 1
C39 C 0.5303(12) 0.8528(9) 0.9900(10) 0.171(8) Uani 0.50 1 d PDU A 1
F1 F 0.4467(17) 0.8328(13) 0.8941(10) 0.160(6) Uani 0.50 1 d PDU A 1
F2 F 0.5138(13) 0.7380(10) 1.0004(10) 0.125(5) Uani 0.50 1 d PDU A 1
F3 F 0.5168(17) 0.8243(14) 1.0567(11) 0.238(9) Uani 0.50 1 d PDU A 1
F4 F 0.6341(12) 0.8456(11) 0.9769(11) 0.159(7) Uani 0.50 1 d PDU A 1
F5 F 0.4889(15) 0.9255(9) 0.9726(12) 0.174(7) Uani 0.50 1 d PDU A 1
C38' C 0.4460(11) 0.7856(7) 0.9570(9) 0.150(7) Uani 0.50 1 d PDU A 2
C39' C 0.5214(11) 0.8560(8) 0.9623(7) 0.174(8) Uani 0.50 1 d PDU A 2
F1' F 0.4361(17) 0.7689(12) 0.8838(9) 0.168(6) Uani 0.50 1 d PDU A 2
F2' F 0.4868(13) 0.7149(7) 0.9446(11) 0.121(5) Uani 0.50 1 d PDU A 2
F3' F 0.5307(16) 0.8808(13) 1.0323(8) 0.188(7) Uani 0.50 1 d PDU A 2
F4' F 0.6031(14) 0.8150(11) 0.9397(10) 0.166(7) Uani 0.50 1 d PDU A 2
F5' F 0.4684(14) 0.9046(8) 0.9116(10) 0.161(6) Uani 0.50 1 d PDU A 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'
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'
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'
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
C22 Ir1 C11 86.2(3) . . ?
C22 Ir1 N2 80.8(4) . . ?
C11 Ir1 N2 93.5(3) . . ?
C22 Ir1 N1 94.1(3) . . ?
C11 Ir1 N1 80.6(3) . . ?
N2 Ir1 N1 172.4(3) . . ?
C22 Ir1 N3 93.0(3) . . ?
C11 Ir1 N3 177.2(3) . . ?
N2 Ir1 N3 89.1(3) . . ?
N1 Ir1 N3 96.8(3) . . ?
C22 Ir1 N4 169.1(3) . . ?
C11 Ir1 N4 104.7(3) . . ?
N2 Ir1 N4 97.8(3) . . ?
N1 Ir1 N4 88.3(3) . . ?
N3 Ir1 N4 76.1(3) . . ?
C1 N1 C5 121.6(8) . . ?
C1 N1 Ir1 124.4(6) . . ?
C5 N1 Ir1 113.9(6) . . ?
C12 N2 C16 120.1(9) . . ?
C12 N2 Ir1 124.3(7) . . ?
C16 N2 Ir1 115.4(6) . . ?
C23 N3 C34 117.9(8) . . ?
C23 N3 Ir1 126.5(6) . . ?
C34 N3 Ir1 115.6(6) . . ?
C32 N4 C33 117.8(8) . . ?
C32 N4 Ir1 130.0(6) . . ?
C33 N4 Ir1 112.1(6) . . ?
N1 C1 C2 120.9(9) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C1 C2 C3 119.4(10) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 119.4(10) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 120.8(10) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
N1 C5 C4 117.8(9) . . ?
N1 C5 C6 115.8(8) . . ?
C4 C5 C6 126.4(9) . . ?
C7 C6 C11 121.4(9) . . ?
C7 C6 C5 123.1(9) . . ?
C11 C6 C5 115.5(8) . . ?
C8 C7 C6 121.1(10) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 118.3(10) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C10 C9 C8 120.9(10) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 121.2(10) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C6 117.0(8) . . ?
C10 C11 Ir1 128.8(7) . . ?
C6 C11 Ir1 114.1(6) . . ?
N2 C12 C13 122.1(10) . . ?
N2 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C14 C13 C12 118.8(11) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C15 C14 C13 119.0(11) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 120.4(10) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
N2 C16 C15 119.4(9) . . ?
N2 C16 C17 115.4(9) . . ?
C15 C16 C17 125.1(10) . . ?
C18 C17 C22 122.6(10) . . ?
C18 C17 C16 124.3(10) . . ?
C22 C17 C16 113.0(9) . . ?
C19 C18 C17 119.9(11) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 119.2(11) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 H19 120.4 . . ?
C21 C20 C19 120.4(11) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C20 121.9(11) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C21 C22 C17 115.8(10) . . ?
C21 C22 Ir1 129.0(8) . . ?
C17 C22 Ir1 115.1(7) . . ?
N3 C23 C24 123.5(10) . . ?
N3 C23 H23 118.3 . . ?
C24 C23 H23 118.3 . . ?
C23 C24 C25 120.4(10) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 117.7(9) . . ?
C24 C25 H25 121.1 . . ?
C26 C25 H25 121.1 . . ?
C34 C26 C25 119.1(9) . . ?
C34 C26 C27 117.9(10) . . ?
C25 C26 C27 122.9(9) . . ?
C28 C27 C26 121.5(9) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 121.7(9) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C30 C29 C33 118.4(8) . . ?
C30 C29 C28 122.6(9) . . ?
C33 C29 C28 119.0(9) . . ?
C31 C30 C29 118.3(9) . . ?
C31 C30 H30 120.9 . . ?
C29 C30 H30 120.9 . . ?
C30 C31 C32 121.0(10) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
N4 C32 C31 121.7(8) . . ?
N4 C32 C35 121.9(8) . . ?
C31 C32 C35 116.3(9) . . ?
N4 C33 C29 122.9(9) . . ?
N4 C33 C34 118.7(8) . . ?
C29 C33 C34 118.4(8) . . ?
N3 C34 C26 121.3(9) . . ?
N3 C34 C33 117.3(8) . . ?
C26 C34 C33 121.4(9) . . ?
O1 C35 C36 125.1(9) . . ?
O1 C35 C32 114.5(9) . . ?
C36 C35 C32 120.1(8) . . ?
C37 C36 C35 123.5(9) . . ?
C37 C36 H36 118.3 . . ?
C35 C36 H36 118.3 . . ?
O2 C37 C36 131.1(8) . . ?
O2 C37 C38' 115.4(10) . . ?
C36 C37 C38' 113.4(10) . . ?
O2 C37 C38 111.9(11) . . ?
C36 C37 C38 116.9(11) . . ?
C38' C37 C38 3.7(8) . . ?
F2 C38 F1 139.3(16) . . ?
F2 C38 C39 86.1(12) . . ?
F1 C38 C39 84.3(14) . . ?
F2 C38 C37 107.0(12) . . ?
F1 C38 C37 112.3(13) . . ?
C39 C38 C37 119.0(13) . . ?
F3 C39 F4 112.3(12) . . ?
F3 C39 F5 116.5(13) . . ?
F4 C39 F5 112.2(11) . . ?
F3 C39 C38 86.3(16) . . ?
F4 C39 C38 118.1(15) . . ?
F5 C39 C38 109.3(15) . . ?
F2' C38' F1' 68.0(12) . . ?
F2' C38' C39' 118.2(12) . . ?
F1' C38' C39' 101.1(8) . . ?
F2' C38' C37 117.8(12) . . ?
F1' C38' C37 112.3(16) . . ?
C39' C38' C37 122.0(11) . . ?
F5' C39' F3' 115.9(10) . . ?
F5' C39' F4' 114.6(11) . . ?
F3' C39' F4' 119.7(11) . . ?
F5' C39' C38' 101.8(8) . . ?
F3' C39' C38' 105.9(15) . . ?
F4' C39' C38' 93.5(12) . . ?
C38' F1' F2' 55.1(7) . . ?
C38' F2' F1' 56.9(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
Ir1 C22 1.998(11) . ?
Ir1 C11 2.028(8) . ?
Ir1 N2 2.052(7) . ?
Ir1 N1 2.063(7) . ?
Ir1 N3 2.166(7) . ?
Ir1 N4 2.239(7) . ?
O1 C35 1.245(10) . ?
O2 C37 1.263(12) . ?
N1 C1 1.346(11) . ?
N1 C5 1.369(10) . ?
N2 C12 1.320(11) . ?
N2 C16 1.355(11) . ?
N3 C23 1.314(11) . ?
N3 C34 1.364(10) . ?
N4 C32 1.313(11) . ?
N4 C33 1.370(10) . ?
C1 C2 1.368(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.387(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.402(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.448(12) . ?
C6 C7 1.390(12) . ?
C6 C11 1.398(12) . ?
C7 C8 1.365(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.396(15) . ?
C8 H8 0.9300 . ?
C9 C10 1.386(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.391(12) . ?
C10 H10 0.9300 . ?
C12 C13 1.396(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.372(15) . ?
C13 H13 0.9300 . ?
C14 C15 1.367(14) . ?
C14 H14 0.9300 . ?
C15 C16 1.405(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.475(13) . ?
C17 C18 1.377(14) . ?
C17 C22 1.437(13) . ?
C18 C19 1.358(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.407(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.393(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.363(13) . ?
C21 H21 0.9300 . ?
C23 C24 1.360(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.363(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.394(13) . ?
C25 H25 0.9300 . ?
C26 C34 1.389(11) . ?
C26 C27 1.443(13) . ?
C27 C28 1.326(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.428(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.392(12) . ?
C29 C33 1.415(12) . ?
C30 C31 1.354(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.435(12) . ?
C31 H31 0.9300 . ?
C32 C35 1.504(12) . ?
C33 C34 1.433(12) . ?
C35 C36 1.423(13) . ?
C36 C37 1.344(14) . ?
C36 H36 0.9300 . ?
C37 C38' 1.533(9) . ?
C37 C38 1.554(9) . ?
C38 F2 1.387(9) . ?
C38 F1 1.394(10) . ?
C38 C39 1.533(10) . ?
C39 F3 1.369(10) . ?
C39 F4 1.372(9) . ?
C39 F5 1.375(9) . ?
C38' F2' 1.353(9) . ?
C38' F1' 1.383(10) . ?
C38' C39' 1.532(9) . ?
C39' F5' 1.361(9) . ?
C39' F3' 1.361(9) . ?
C39' F4' 1.366(9) . ?
F1' F2' 1.53(2) . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C22 Ir1 N1 C1 -92.0(8) . . . . ?
C11 Ir1 N1 C1 -177.4(8) . . . . ?
N2 Ir1 N1 C1 -139(2) . . . . ?
N3 Ir1 N1 C1 1.5(8) . . . . ?
N4 Ir1 N1 C1 77.4(8) . . . . ?
C22 Ir1 N1 C5 83.5(6) . . . . ?
C11 Ir1 N1 C5 -2.0(6) . . . . ?
N2 Ir1 N1 C5 37(2) . . . . ?
N3 Ir1 N1 C5 177.0(6) . . . . ?
N4 Ir1 N1 C5 -107.2(6) . . . . ?
C22 Ir1 N2 C12 -174.4(8) . . . . ?
C11 Ir1 N2 C12 -88.8(7) . . . . ?
N1 Ir1 N2 C12 -127(2) . . . . ?
N3 Ir1 N2 C12 92.5(7) . . . . ?
N4 Ir1 N2 C12 16.6(7) . . . . ?
C22 Ir1 N2 C16 0.5(6) . . . . ?
C11 Ir1 N2 C16 86.1(6) . . . . ?
N1 Ir1 N2 C16 48(2) . . . . ?
N3 Ir1 N2 C16 -92.6(6) . . . . ?
N4 Ir1 N2 C16 -168.5(6) . . . . ?
C22 Ir1 N3 C23 -1.1(8) . . . . ?
C11 Ir1 N3 C23 -74(7) . . . . ?
N2 Ir1 N3 C23 79.6(7) . . . . ?
N1 Ir1 N3 C23 -95.6(8) . . . . ?
N4 Ir1 N3 C23 177.9(8) . . . . ?
C22 Ir1 N3 C34 177.9(6) . . . . ?
C11 Ir1 N3 C34 105(6) . . . . ?
N2 Ir1 N3 C34 -101.4(6) . . . . ?
N1 Ir1 N3 C34 83.4(6) . . . . ?
N4 Ir1 N3 C34 -3.2(6) . . . . ?
C22 Ir1 N4 C32 -173.6(15) . . . . ?
C11 Ir1 N4 C32 3.5(8) . . . . ?
N2 Ir1 N4 C32 -92.2(7) . . . . ?
N1 Ir1 N4 C32 83.4(7) . . . . ?
N3 Ir1 N4 C32 -179.2(8) . . . . ?
C22 Ir1 N4 C33 8.9(19) . . . . ?
C11 Ir1 N4 C33 -174.0(5) . . . . ?
N2 Ir1 N4 C33 90.3(5) . . . . ?
N1 Ir1 N4 C33 -94.1(5) . . . . ?
N3 Ir1 N4 C33 3.2(5) . . . . ?
C5 N1 C1 C2 3.7(15) . . . . ?
Ir1 N1 C1 C2 178.8(8) . . . . ?
N1 C1 C2 C3 -0.9(17) . . . . ?
C1 C2 C3 C4 -0.8(17) . . . . ?
C2 C3 C4 C5 -0.2(17) . . . . ?
C1 N1 C5 C4 -4.6(13) . . . . ?
Ir1 N1 C5 C4 179.8(7) . . . . ?
C1 N1 C5 C6 175.8(8) . . . . ?
Ir1 N1 C5 C6 0.2(10) . . . . ?
C3 C4 C5 N1 2.9(14) . . . . ?
C3 C4 C5 C6 -177.6(10) . . . . ?
N1 C5 C6 C7 -178.9(9) . . . . ?
C4 C5 C6 C7 1.6(15) . . . . ?
N1 C5 C6 C11 2.7(12) . . . . ?
C4 C5 C6 C11 -176.8(9) . . . . ?
C11 C6 C7 C8 -1.8(15) . . . . ?
C5 C6 C7 C8 179.9(10) . . . . ?
C6 C7 C8 C9 2.3(16) . . . . ?
C7 C8 C9 C10 -1.1(17) . . . . ?
C8 C9 C10 C11 -0.6(17) . . . . ?
C9 C10 C11 C6 1.1(14) . . . . ?
C9 C10 C11 Ir1 -175.5(8) . . . . ?
C7 C6 C11 C10 0.0(14) . . . . ?
C5 C6 C11 C10 178.5(8) . . . . ?
C7 C6 C11 Ir1 177.2(7) . . . . ?
C5 C6 C11 Ir1 -4.3(11) . . . . ?
C22 Ir1 C11 C10 85.4(9) . . . . ?
N2 Ir1 C11 C10 4.9(9) . . . . ?
N1 Ir1 C11 C10 -179.8(9) . . . . ?
N3 Ir1 C11 C10 159(6) . . . . ?
N4 Ir1 C11 C10 -94.1(9) . . . . ?
C22 Ir1 C11 C6 -91.4(7) . . . . ?
N2 Ir1 C11 C6 -171.9(7) . . . . ?
N1 Ir1 C11 C6 3.4(7) . . . . ?
N3 Ir1 C11 C6 -18(7) . . . . ?
N4 Ir1 C11 C6 89.2(7) . . . . ?
C16 N2 C12 C13 2.2(13) . . . . ?
Ir1 N2 C12 C13 176.9(7) . . . . ?
N2 C12 C13 C14 -3.4(15) . . . . ?
C12 C13 C14 C15 2.5(17) . . . . ?
C13 C14 C15 C16 -0.7(16) . . . . ?
C12 N2 C16 C15 -0.3(12) . . . . ?
Ir1 N2 C16 C15 -175.4(6) . . . . ?
C12 N2 C16 C17 178.0(8) . . . . ?
Ir1 N2 C16 C17 2.9(10) . . . . ?
C14 C15 C16 N2 -0.5(14) . . . . ?
C14 C15 C16 C17 -178.6(9) . . . . ?
N2 C16 C17 C18 172.2(9) . . . . ?
C15 C16 C17 C18 -9.7(15) . . . . ?
N2 C16 C17 C22 -6.0(11) . . . . ?
C15 C16 C17 C22 172.1(8) . . . . ?
C22 C17 C18 C19 -3.0(15) . . . . ?
C16 C17 C18 C19 179.0(9) . . . . ?
C17 C18 C19 C20 -0.1(16) . . . . ?
C18 C19 C20 C21 0.9(16) . . . . ?
C19 C20 C21 C22 1.5(17) . . . . ?
C20 C21 C22 C17 -4.3(14) . . . . ?
C20 C21 C22 Ir1 172.1(8) . . . . ?
C18 C17 C22 C21 5.1(13) . . . . ?
C16 C17 C22 C21 -176.6(8) . . . . ?
C18 C17 C22 Ir1 -171.8(7) . . . . ?
C16 C17 C22 Ir1 6.5(10) . . . . ?
C11 Ir1 C22 C21 85.5(9) . . . . ?
N2 Ir1 C22 C21 179.7(9) . . . . ?
N1 Ir1 C22 C21 5.2(9) . . . . ?
N3 Ir1 C22 C21 -91.8(9) . . . . ?
N4 Ir1 C22 C21 -97.2(18) . . . . ?
C11 Ir1 C22 C17 -98.1(7) . . . . ?
N2 Ir1 C22 C17 -3.9(6) . . . . ?
N1 Ir1 C22 C17 -178.4(6) . . . . ?
N3 Ir1 C22 C17 84.6(6) . . . . ?
N4 Ir1 C22 C17 79.1(18) . . . . ?
C34 N3 C23 C24 2.3(13) . . . . ?
Ir1 N3 C23 C24 -178.8(7) . . . . ?
N3 C23 C24 C25 -3.0(16) . . . . ?
C23 C24 C25 C26 1.9(15) . . . . ?
C24 C25 C26 C34 -0.3(14) . . . . ?
C24 C25 C26 C27 -179.4(9) . . . . ?
C34 C26 C27 C28 1.8(14) . . . . ?
C25 C26 C27 C28 -179.2(10) . . . . ?
C26 C27 C28 C29 1.1(15) . . . . ?
C27 C28 C29 C30 178.6(9) . . . . ?
C27 C28 C29 C33 -2.0(14) . . . . ?
C33 C29 C30 C31 1.7(13) . . . . ?
C28 C29 C30 C31 -179.0(9) . . . . ?
C29 C30 C31 C32 -1.7(14) . . . . ?
C33 N4 C32 C31 1.1(12) . . . . ?
Ir1 N4 C32 C31 -176.3(6) . . . . ?
C33 N4 C32 C35 175.5(8) . . . . ?
Ir1 N4 C32 C35 -1.9(12) . . . . ?
C30 C31 C32 N4 0.3(14) . . . . ?
C30 C31 C32 C35 -174.4(9) . . . . ?
C32 N4 C33 C29 -1.0(11) . . . . ?
Ir1 N4 C33 C29 176.8(6) . . . . ?
C32 N4 C33 C34 179.1(7) . . . . ?
Ir1 N4 C33 C34 -3.0(9) . . . . ?
C30 C29 C33 N4 -0.4(12) . . . . ?
C28 C29 C33 N4 -179.7(8) . . . . ?
C30 C29 C33 C34 179.5(8) . . . . ?
C28 C29 C33 C34 0.1(12) . . . . ?
C23 N3 C34 C26 -0.6(12) . . . . ?
Ir1 N3 C34 C26 -179.6(6) . . . . ?
C23 N3 C34 C33 -178.2(8) . . . . ?
Ir1 N3 C34 C33 2.7(9) . . . . ?
C25 C26 C34 N3 -0.4(13) . . . . ?
C27 C26 C34 N3 178.7(8) . . . . ?
C25 C26 C34 C33 177.2(8) . . . . ?
C27 C26 C34 C33 -3.7(12) . . . . ?
N4 C33 C34 N3 0.3(11) . . . . ?
C29 C33 C34 N3 -179.5(7) . . . . ?
N4 C33 C34 C26 -177.4(8) . . . . ?
C29 C33 C34 C26 2.8(12) . . . . ?
N4 C32 C35 O1 -82.7(11) . . . . ?
C31 C32 C35 O1 92.0(10) . . . . ?
N4 C32 C35 C36 103.3(11) . . . . ?
C31 C32 C35 C36 -82.0(11) . . . . ?
O1 C35 C36 C37 -173.9(11) . . . . ?
C32 C35 C36 C37 -0.7(17) . . . . ?
C35 C36 C37 O2 1(2) . . . . ?
C35 C36 C37 C38' -174.8(11) . . . . ?
C35 C36 C37 C38 -176.0(11) . . . . ?
O2 C37 C38 F2 133.7(15) . . . . ?
C36 C37 C38 F2 -48.6(19) . . . . ?
C38' C37 C38 F2 -67(14) . . . . ?
O2 C37 C38 F1 -57(2) . . . . ?
C36 C37 C38 F1 120.4(17) . . . . ?
C38' C37 C38 F1 102(14) . . . . ?
O2 C37 C38 C39 38.6(17) . . . . ?
C36 C37 C38 C39 -143.6(14) . . . . ?
C38' C37 C38 C39 -162(14) . . . . ?
F2 C38 C39 F3 -52.3(12) . . . . ?
F1 C38 C39 F3 167.3(14) . . . . ?
C37 C38 C39 F3 55.0(14) . . . . ?
F2 C38 C39 F4 61.1(16) . . . . ?
F1 C38 C39 F4 -79.3(17) . . . . ?
C37 C38 C39 F4 168.4(13) . . . . ?
F2 C38 C39 F5 -169.1(14) . . . . ?
F1 C38 C39 F5 50.5(15) . . . . ?
C37 C38 C39 F5 -61.8(17) . . . . ?
O2 C37 C38' F2' -178.1(15) . . . . ?
C36 C37 C38' F2' -1(2) . . . . ?
C38 C37 C38' F2' 161(15) . . . . ?
O2 C37 C38' F1' -102.1(14) . . . . ?
C36 C37 C38' F1' 74.6(16) . . . . ?
C38 C37 C38' F1' -123(14) . . . . ?
O2 C37 C38' C39' 18.1(19) . . . . ?
C36 C37 C38' C39' -165.2(12) . . . . ?
C38 C37 C38' C39' -3(13) . . . . ?
F2' C38' C39' F5' 125.1(16) . . . . ?
F1' C38' C39' F5' 54.3(15) . . . . ?
C37 C38' C39' F5' -71.2(16) . . . . ?
F2' C38' C39' F3' -113.3(17) . . . . ?
F1' C38' C39' F3' 175.9(15) . . . . ?
C37 C38' C39' F3' 50.4(16) . . . . ?
F2' C38' C39' F4' 9.0(17) . . . . ?
F1' C38' C39' F4' -61.8(15) . . . . ?
C37 C38' C39' F4' 172.7(14) . . . . ?
C39' C38' F1' F2' 116.1(13) . . . . ?
C37 C38' F1' F2' -112.2(13) . . . . ?
C39' C38' F2' F1' -91.1(12) . . . . ?
C37 C38' F2' F1' 104.5(19) . . . . ?
