#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:46:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179863 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/59/7015991.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_7015991
loop_
_publ_author_name
'Baranoff, Etienne'
'Jung, Il'
'Scopelliti, Rosario'
'Solari, Euro'
'Grätzel, Michael'
'Nazeeruddin, Md Khaja'
_publ_section_title
;
 Room-temperature combinatorial screening of cyclometallated
 iridium(iii) complexes for a step towards molecular control of colour
 purity.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6860
_journal_page_last               6867
_journal_paper_doi               10.1039/c0dt01697g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C40 H42 F4 Ir N8, F6 P'
_chemical_formula_sum            'C40 H42 F10 Ir N8 P'
_chemical_formula_weight         1047.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.031(2)
_cell_angle_beta                 74.703(2)
_cell_angle_gamma                82.763(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8685(3)
_cell_length_b                   12.1840(3)
_cell_length_c                   18.1833(5)
_cell_measurement_reflns_used    15149
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.4241
_cell_measurement_theta_min      2.9469
_cell_volume                     2079.33(10)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_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      140(2)
_diffrn_detector_area_resol_mean 8.2812
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Oxford Diffraction, KM4/Sapphire CCD'
_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  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19019
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    3.335
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         1.829
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         8132
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0279
_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)+(0.0474P)²+1.8605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0715
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                7301
_reflns_number_total             8132
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01697g.txt
_cod_data_source_block           eb43
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               7015991
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.244272(13) 0.306284(11) 0.294940(7) 0.02295(6) Uani 1 1 d . . .
F1 F -0.1731(3) 0.0730(2) 0.47947(14) 0.0432(6) Uani 1 1 d . . .
F2 F -0.0118(2) 0.34018(19) 0.58648(11) 0.0310(5) Uani 1 1 d . . .
F3 F -0.1655(3) 0.3897(3) 0.15329(16) 0.0542(7) Uani 1 1 d . . .
F4 F -0.0791(3) 0.6918(2) 0.26059(16) 0.0482(6) Uani 1 1 d . . .
N1 N 0.2814(3) 0.4068(2) 0.36806(16) 0.0232(6) Uani 1 1 d . . .
N2 N 0.3334(3) 0.6012(3) 0.52940(17) 0.0282(7) Uani 1 1 d . . .
N3 N 0.4077(3) 0.1877(3) 0.32824(17) 0.0264(6) Uani 1 1 d . . .
N4 N 0.7241(3) -0.0562(3) 0.3720(2) 0.0325(7) Uani 1 1 d . . .
N5 N 0.3969(3) 0.3632(3) 0.19044(17) 0.0295(7) Uani 1 1 d . . .
N6 N 0.7196(4) 0.4676(4) 0.0012(2) 0.0526(11) Uani 1 1 d . . .
N7 N 0.1789(3) 0.2075(3) 0.23123(17) 0.0287(7) Uani 1 1 d . . .
N8 N -0.0060(5) 0.0067(4) 0.1237(3) 0.0571(11) Uani 1 1 d . . .
C1 C 0.1012(3) 0.2590(3) 0.3913(2) 0.0230(7) Uani 1 1 d . . .
C2 C 0.0086(4) 0.1760(3) 0.4013(2) 0.0279(8) Uani 1 1 d . . .
H2 H 0.0106 0.1360 0.3597 0.033 Uiso 1 1 calc R . .
C3 C -0.0844(4) 0.1531(3) 0.4711(2) 0.0305(8) Uani 1 1 d . . .
C4 C -0.0942(4) 0.2071(3) 0.5341(2) 0.0276(8) Uani 1 1 d . . .
H4 H -0.1598 0.1896 0.5817 0.033 Uiso 1 1 calc R . .
C5 C -0.0033(4) 0.2881(3) 0.52403(19) 0.0234(7) Uani 1 1 d . . .
C6 C 0.0952(3) 0.3157(3) 0.45505(19) 0.0219(7) Uani 1 1 d . . .
C7 C 0.1974(3) 0.3982(3) 0.44181(19) 0.0208(7) Uani 1 1 d . . .
C8 C 0.2140(4) 0.4619(3) 0.49566(19) 0.0224(7) Uani 1 1 d . . .
H8 H 0.1556 0.4531 0.5464 0.027 Uiso 1 1 calc R . .
C9 C 0.3147(4) 0.5390(3) 0.4771(2) 0.0243(7) Uani 1 1 d . . .
C10 C 0.3983(4) 0.5484(3) 0.4009(2) 0.0266(7) Uani 1 1 d . . .
H10 H 0.4668 0.6007 0.3846 0.032 Uiso 1 1 calc R . .
C11 C 0.3791(4) 0.4810(3) 0.3510(2) 0.0256(7) Uani 1 1 d . . .
H11 H 0.4389 0.4868 0.3005 0.031 Uiso 1 1 calc R . .
C12 C 0.2556(4) 0.5833(4) 0.6094(2) 0.0344(9) Uani 1 1 d . . .
H12A H 0.1549 0.6041 0.6137 0.052 Uiso 1 1 calc R . .
H12B H 0.2896 0.6291 0.6398 0.052 Uiso 1 1 calc R . .
H12C H 0.2701 0.5046 0.6285 0.052 Uiso 1 1 calc R . .
C13 C 0.4265(4) 0.6897(3) 0.5067(2) 0.0327(8) Uani 1 1 d . . .
H13A H 0.5249 0.6573 0.4955 0.049 Uiso 1 1 calc R . .
H13B H 0.4094 0.7366 0.5485 0.049 Uiso 1 1 calc R . .
H13C H 0.4082 0.7350 0.4608 0.049 Uiso 1 1 calc R . .
C14 C 0.3788(4) 0.0916(3) 0.3730(2) 0.0317(8) Uani 1 1 d . . .
H14 H 0.2824 0.0787 0.3935 0.038 Uiso 1 1 calc R . .
C15 C 0.4781(4) 0.0115(3) 0.3910(2) 0.0316(8) Uani 1 1 d . . .
H15 H 0.4494 -0.0533 0.4243 0.038 Uiso 1 1 calc R . .
C16 C 0.6234(4) 0.0241(3) 0.3606(2) 0.0286(8) Uani 1 1 d . . .
C17 C 0.6535(4) 0.1282(3) 0.3177(2) 0.0288(8) Uani 1 1 d . . .
H17 H 0.7485 0.1452 0.2981 0.035 Uiso 1 1 calc R . .
C18 C 0.5455(4) 0.2046(3) 0.3044(2) 0.0279(8) Uani 1 1 d . . .
H18 H 0.5696 0.2742 0.2765 0.033 Uiso 1 1 calc R . .
C19 C 0.6866(4) -0.1615(4) 0.4160(3) 0.0439(11) Uani 1 1 d . . .
H19A H 0.6190 -0.1478 0.4648 0.066 Uiso 1 1 calc R . .
H19B H 0.7716 -0.2050 0.4261 0.066 Uiso 1 1 calc R . .
H19C H 0.6439 -0.2030 0.3868 0.066 Uiso 1 1 calc R . .
C20 C 0.8692(4) -0.0537(3) 0.3283(3) 0.0379(9) Uani 1 1 d . . .
H20A H 0.8949 0.0230 0.3194 0.057 Uiso 1 1 calc R . .
H20B H 0.8805 -0.0820 0.2790 0.057 Uiso 1 1 calc R . .
H20C H 0.9306 -0.1004 0.3570 0.057 Uiso 1 1 calc R . .
C21 C 0.4165(4) 0.4712(4) 0.1671(2) 0.0321(8) Uani 1 1 d . . .
H21 H 0.3539 0.5250 0.1955 0.039 Uiso 1 1 calc R . .
C22 C 0.5188(4) 0.5092(4) 0.1061(2) 0.0373(9) Uani 1 1 d . . .
H22 H 0.5269 0.5869 0.0943 0.045 Uiso 1 1 calc R . .
C23 C 0.6129(4) 0.4340(4) 0.0603(2) 0.0423(11) Uani 1 1 d . . .
C24 C 0.5868(4) 0.3218(4) 0.0814(2) 0.0421(11) Uani 1 1 d . . .
H24 H 0.6417 0.2666 0.0510 0.050 Uiso 1 1 calc R . .
C25 C 0.4829(4) 0.2904(4) 0.1454(2) 0.0362(9) Uani 1 1 d . . .
H25 H 0.4711 0.2134 0.1586 0.043 Uiso 1 1 calc R . .
C26 C 0.7538(6) 0.5814(5) -0.0128(3) 0.0657(16) Uani 1 1 d . . .
H26A H 0.6788 0.6290 -0.0309 0.099 Uiso 1 1 calc R . .
H26B H 0.8433 0.5871 -0.0519 0.099 Uiso 1 1 calc R . .
H26C H 0.7625 0.6055 0.0348 0.099 Uiso 1 1 calc R . .
C27 C 0.8119(6) 0.3874(6) -0.0452(3) 0.0739(19) Uani 1 1 d . . .
H27A H 0.8712 0.3414 -0.0150 0.111 Uiso 1 1 calc R . .
H27B H 0.8720 0.4267 -0.0904 0.111 Uiso 1 1 calc R . .
H27C H 0.7551 0.3398 -0.0617 0.111 Uiso 1 1 calc R . .
C28 C 0.2317(4) 0.1007(3) 0.2202(2) 0.0361(9) Uani 1 1 d . . .
H28 H 0.3113 0.0712 0.2391 0.043 Uiso 1 1 calc R . .
C29 C 0.1770(5) 0.0333(4) 0.1836(3) 0.0420(10) Uani 1 1 d . . .
H29 H 0.2205 -0.0398 0.1761 0.050 Uiso 1 1 calc R . .
C30 C 0.0563(5) 0.0720(4) 0.1568(3) 0.0443(11) Uani 1 1 d . . .
C31 C 0.0029(4) 0.1836(4) 0.1673(2) 0.0376(9) Uani 1 1 d . . .
H31 H -0.0771 0.2144 0.1491 0.045 Uiso 1 1 calc R . .
C32 C 0.0644(4) 0.2486(3) 0.2034(2) 0.0302(8) Uani 1 1 d . . .
C33 C 0.0187(4) 0.3646(3) 0.2181(2) 0.0282(8) Uani 1 1 d . . .
C34 C -0.0885(4) 0.4319(4) 0.1930(2) 0.0344(9) Uani 1 1 d . . .
C35 C -0.1247(4) 0.5412(4) 0.2061(2) 0.0355(9) Uani 1 1 d . . .
H35 H -0.1992 0.5850 0.1886 0.043 Uiso 1 1 calc R . .
C36 C -0.0464(4) 0.5835(3) 0.2461(2) 0.0325(8) Uani 1 1 d . . .
C37 C 0.0608(4) 0.5223(3) 0.2733(2) 0.0280(8) Uani 1 1 d . . .
H37 H 0.1111 0.5556 0.3010 0.034 Uiso 1 1 calc R . .
C38 C 0.0947(4) 0.4113(3) 0.26007(19) 0.0257(7) Uani 1 1 d . . .
C39 C 0.0479(7) -0.1098(5) 0.1170(3) 0.0671(16) Uani 1 1 d . . .
H39A H 0.1438 -0.1137 0.0835 0.101 Uiso 1 1 calc R . .
H39B H -0.0134 -0.1458 0.0951 0.101 Uiso 1 1 calc R . .
H39C H 0.0496 -0.1480 0.1679 0.101 Uiso 1 1 calc R . .
C40 C -0.1389(6) 0.0459(5) 0.1037(4) 0.0681(16) Uani 1 1 d . . .
H40A H -0.2087 0.0706 0.1491 0.102 Uiso 1 1 calc R . .
H40B H -0.1734 -0.0148 0.0857 0.102 Uiso 1 1 calc R . .
H40C H -0.1241 0.1082 0.0631 0.102 Uiso 1 1 calc R . .
P1 P -0.47392(17) 0.80160(11) 0.21201(8) 0.0565(4) Uani 1 1 d . . .
F5 F -0.5884(5) 0.7770(5) 0.1751(4) 0.142(2) Uani 1 1 d . . .
F6 F -0.3548(4) 0.7771(3) 0.1360(2) 0.0931(12) Uani 1 1 d . . .
F7 F -0.4448(5) 0.6769(3) 0.2419(3) 0.1149(18) Uani 1 1 d . . .
F8 F -0.3493(5) 0.8344(5) 0.2443(3) 0.1292(19) Uani 1 1 d . . .
F9 F -0.5857(6) 0.8266(4) 0.2870(3) 0.131(2) Uani 1 1 d . . .
F10 F -0.4926(5) 0.9271(3) 0.1814(3) 0.1011(14) 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 0.0033 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
_geom_angle_publ_flag
C38 Ir1 C1 89.56(13) . . ?
C38 Ir1 N7 79.81(14) . . ?
C1 Ir1 N7 93.25(13) . . ?
C38 Ir1 N1 96.08(13) . . ?
C1 Ir1 N1 79.80(13) . . ?
N7 Ir1 N1 172.01(11) . . ?
C38 Ir1 N3 177.28(12) . . ?
C1 Ir1 N3 91.63(12) . . ?
N7 Ir1 N3 97.67(12) . . ?
N1 Ir1 N3 86.54(11) . . ?
C38 Ir1 N5 89.05(13) . . ?
C1 Ir1 N5 178.15(12) . . ?
N7 Ir1 N5 87.70(12) . . ?
N1 Ir1 N5 99.14(12) . . ?
N3 Ir1 N5 89.82(11) . . ?
C11 N1 C7 116.7(3) . . ?
C11 N1 Ir1 126.7(2) . . ?
C7 N1 Ir1 116.6(2) . . ?
C9 N2 C13 121.1(3) . . ?
C9 N2 C12 120.5(3) . . ?
C13 N2 C12 118.4(3) . . ?
C14 N3 C18 115.2(3) . . ?
C14 N3 Ir1 122.6(2) . . ?
C18 N3 Ir1 122.3(2) . . ?
C16 N4 C20 122.3(3) . . ?
C16 N4 C19 120.4(3) . . ?
C20 N4 C19 115.8(3) . . ?
C21 N5 C25 115.1(3) . . ?
C21 N5 Ir1 123.6(2) . . ?
C25 N5 Ir1 121.3(3) . . ?
C23 N6 C26 121.3(4) . . ?
C23 N6 C27 120.4(5) . . ?
C26 N6 C27 118.0(4) . . ?
C28 N7 C32 117.2(3) . . ?
C28 N7 Ir1 125.3(3) . . ?
C32 N7 Ir1 117.2(2) . . ?
C30 N8 C40 120.8(4) . . ?
C30 N8 C39 120.4(5) . . ?
C40 N8 C39 118.3(4) . . ?
C2 C1 C6 117.9(3) . . ?
C2 C1 Ir1 126.7(3) . . ?
C6 C1 Ir1 115.4(3) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
F1 C3 C2 119.1(3) . . ?
F1 C3 C4 117.2(3) . . ?
C2 C3 C4 123.7(3) . . ?
C3 C4 C5 116.1(3) . . ?
C3 C4 H4 122.0 . . ?
C5 C4 H4 122.0 . . ?
F2 C5 C4 116.0(3) . . ?
F2 C5 C6 120.3(3) . . ?
C4 C5 C6 123.7(3) . . ?
C5 C6 C1 118.6(3) . . ?
C5 C6 C7 126.1(3) . . ?
C1 C6 C7 115.3(3) . . ?
N1 C7 C8 121.3(3) . . ?
N1 C7 C6 112.8(3) . . ?
C8 C7 C6 125.9(3) . . ?
C7 C8 C9 121.5(3) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
N2 C9 C8 122.2(3) . . ?
N2 C9 C10 121.1(3) . . ?
C8 C9 C10 116.7(3) . . ?
C11 C10 C9 119.0(3) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
N1 C11 C10 124.9(3) . . ?
N1 C11 H11 117.5 . . ?
C10 C11 H11 117.5 . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 H13A 109.5 . . ?
N2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 124.6(3) . . ?
N3 C14 H14 117.7 . . ?
C15 C14 H14 117.7 . . ?
C14 C15 C16 120.5(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
N4 C16 C15 122.4(4) . . ?
N4 C16 C17 122.9(3) . . ?
C15 C16 C17 114.7(3) . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
N3 C18 C17 124.6(3) . . ?
N3 C18 H18 117.7 . . ?
C17 C18 H18 117.7 . . ?
N4 C19 H19A 109.5 . . ?
N4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 C22 125.2(4) . . ?
N5 C21 H21 117.4 . . ?
C22 C21 H21 117.4 . . ?
C21 C22 C23 120.3(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
N6 C23 C24 123.0(4) . . ?
N6 C23 C22 122.3(5) . . ?
C24 C23 C22 114.7(4) . . ?
C25 C24 C23 121.0(4) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
N5 C25 C24 123.6(4) . . ?
N5 C25 H25 118.2 . . ?
C24 C25 H25 118.2 . . ?
N6 C26 H26A 109.5 . . ?
N6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N6 C27 H27A 109.5 . . ?
N6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N7 C28 C29 123.9(4) . . ?
N7 C28 H28 118.0 . . ?
C29 C28 H28 118.0 . . ?
C28 C29 C30 120.1(4) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
N8 C30 C29 122.3(4) . . ?
N8 C30 C31 121.8(4) . . ?
C29 C30 C31 115.9(4) . . ?
C32 C31 C30 121.4(4) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
N7 C32 C31 121.4(4) . . ?
N7 C32 C33 112.0(3) . . ?
C31 C32 C33 126.6(4) . . ?
C34 C33 C38 118.1(4) . . ?
C34 C33 C32 126.1(4) . . ?
C38 C33 C32 115.8(3) . . ?
F3 C34 C35 116.1(4) . . ?
F3 C34 C33 119.9(4) . . ?
C35 C34 C33 124.0(4) . . ?
C34 C35 C36 115.8(4) . . ?
C34 C35 H35 122.1 . . ?
C36 C35 H35 122.1 . . ?
F4 C36 C35 117.7(4) . . ?
F4 C36 C37 118.4(4) . . ?
C35 C36 C37 123.8(4) . . ?
C36 C37 C38 119.4(4) . . ?
C36 C37 H37 120.3 . . ?
C38 C37 H37 120.3 . . ?
C37 C38 C33 118.9(3) . . ?
C37 C38 Ir1 126.4(3) . . ?
C33 C38 Ir1 114.7(3) . . ?
N8 C39 H39A 109.5 . . ?
N8 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N8 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N8 C40 H40A 109.5 . . ?
N8 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N8 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
F5 P1 F9 91.4(3) . . ?
F5 P1 F7 92.9(3) . . ?
F9 P1 F7 93.2(3) . . ?
F5 P1 F10 90.2(3) . . ?
F9 P1 F10 88.8(3) . . ?
F7 P1 F10 176.3(3) . . ?
F5 P1 F6 90.6(3) . . ?
F9 P1 F6 178.0(3) . . ?
F7 P1 F6 86.9(2) . . ?
F10 P1 F6 91.0(2) . . ?
F5 P1 F8 175.2(4) . . ?
F9 P1 F8 91.6(3) . . ?
F7 P1 F8 90.7(3) . . ?
F10 P1 F8 86.1(3) . . ?
F6 P1 F8 86.4(3) . . ?
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 C38 2.003(4) . ?
Ir1 C1 2.003(3) . ?
Ir1 N7 2.045(3) . ?
Ir1 N1 2.055(3) . ?
Ir1 N3 2.177(3) . ?
Ir1 N5 2.179(3) . ?
F1 C3 1.358(4) . ?
F2 C5 1.355(4) . ?
F3 C34 1.361(5) . ?
F4 C36 1.364(5) . ?
N1 C11 1.352(5) . ?
N1 C7 1.376(4) . ?
N2 C9 1.357(5) . ?
N2 C13 1.451(5) . ?
N2 C12 1.455(5) . ?
N3 C14 1.346(5) . ?
N3 C18 1.346(5) . ?
N4 C16 1.340(5) . ?
N4 C20 1.444(5) . ?
N4 C19 1.450(5) . ?
N5 C21 1.347(5) . ?
N5 C25 1.350(5) . ?
N6 C23 1.350(5) . ?
N6 C26 1.440(8) . ?
N6 C27 1.448(7) . ?
N7 C28 1.361(5) . ?
N7 C32 1.369(5) . ?
N8 C30 1.350(6) . ?
N8 C40 1.458(7) . ?
N8 C39 1.462(7) . ?
C1 C2 1.409(5) . ?
C1 C6 1.414(5) . ?
C2 C3 1.373(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(6) . ?
C4 C5 1.378(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(5) . ?
C6 C7 1.465(5) . ?
C7 C8 1.384(5) . ?
C8 C9 1.398(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.410(5) . ?
C10 C11 1.368(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.364(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.414(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.415(5) . ?
C17 C18 1.373(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.360(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.409(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.405(7) . ?
C24 C25 1.377(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.364(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.407(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.415(6) . ?
C31 C32 1.380(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.467(5) . ?
C33 C34 1.391(5) . ?
C33 C38 1.414(5) . ?
C34 C35 1.371(6) . ?
C35 C36 1.376(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.377(5) . ?
C37 C38 1.390(5) . ?
C37 H37 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
P1 F5 1.536(5) . ?
P1 F9 1.551(4) . ?
P1 F7 1.559(4) . ?
P1 F10 1.559(4) . ?
P1 F6 1.597(4) . ?
P1 F8 1.609(5) . ?
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
C38 Ir1 N1 C11 -92.3(3) . . . . ?
C1 Ir1 N1 C11 179.3(3) . . . . ?
N3 Ir1 N1 C11 87.0(3) . . . . ?
N5 Ir1 N1 C11 -2.2(3) . . . . ?
C38 Ir1 N1 C7 87.2(3) . . . . ?
C1 Ir1 N1 C7 -1.2(2) . . . . ?
N3 Ir1 N1 C7 -93.5(2) . . . . ?
N5 Ir1 N1 C7 177.2(2) . . . . ?
C1 Ir1 N3 C14 28.9(3) . . . . ?
N7 Ir1 N3 C14 -64.6(3) . . . . ?
N1 Ir1 N3 C14 108.6(3) . . . . ?
N5 Ir1 N3 C14 -152.2(3) . . . . ?
C1 Ir1 N3 C18 -152.2(3) . . . . ?
N7 Ir1 N3 C18 114.3(3) . . . . ?
N1 Ir1 N3 C18 -72.5(3) . . . . ?
N5 Ir1 N3 C18 26.7(3) . . . . ?
C38 Ir1 N5 C21 52.4(3) . . . . ?
N7 Ir1 N5 C21 132.2(3) . . . . ?
N1 Ir1 N5 C21 -43.6(3) . . . . ?
N3 Ir1 N5 C21 -130.1(3) . . . . ?
C38 Ir1 N5 C25 -129.9(3) . . . . ?
N7 Ir1 N5 C25 -50.0(3) . . . . ?
N1 Ir1 N5 C25 134.1(3) . . . . ?
N3 Ir1 N5 C25 47.7(3) . . . . ?
C38 Ir1 N7 C28 -180.0(3) . . . . ?
C1 Ir1 N7 C28 -91.0(3) . . . . ?
N3 Ir1 N7 C28 1.1(3) . . . . ?
N5 Ir1 N7 C28 90.6(3) . . . . ?
C38 Ir1 N7 C32 -6.4(3) . . . . ?
C1 Ir1 N7 C32 82.6(3) . . . . ?
N3 Ir1 N7 C32 174.7(3) . . . . ?
N5 Ir1 N7 C32 -95.8(3) . . . . ?
C38 Ir1 C1 C2 85.7(3) . . . . ?
N7 Ir1 C1 C2 5.9(3) . . . . ?
N1 Ir1 C1 C2 -178.1(3) . . . . ?
N3 Ir1 C1 C2 -91.9(3) . . . . ?
C38 Ir1 C1 C6 -94.6(3) . . . . ?
N7 Ir1 C1 C6 -174.4(3) . . . . ?
N1 Ir1 C1 C6 1.6(2) . . . . ?
N3 Ir1 C1 C6 87.8(3) . . . . ?
C6 C1 C2 C3 0.5(5) . . . . ?
Ir1 C1 C2 C3 -179.8(3) . . . . ?
C1 C2 C3 F1 179.8(3) . . . . ?
C1 C2 C3 C4 0.1(6) . . . . ?
F1 C3 C4 C5 -179.9(3) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C3 C4 C5 F2 -179.1(3) . . . . ?
C3 C4 C5 C6 -0.4(5) . . . . ?
F2 C5 C6 C1 179.6(3) . . . . ?
C4 C5 C6 C1 1.1(5) . . . . ?
F2 C5 C6 C7 0.8(5) . . . . ?
C4 C5 C6 C7 -177.8(3) . . . . ?
C2 C1 C6 C5 -1.1(5) . . . . ?
Ir1 C1 C6 C5 179.2(2) . . . . ?
C2 C1 C6 C7 177.9(3) . . . . ?
Ir1 C1 C6 C7 -1.8(4) . . . . ?
C11 N1 C7 C8 -0.7(5) . . . . ?
Ir1 N1 C7 C8 179.8(2) . . . . ?
C11 N1 C7 C6 -179.9(3) . . . . ?
Ir1 N1 C7 C6 0.6(4) . . . . ?
C5 C6 C7 N1 179.6(3) . . . . ?
C1 C6 C7 N1 0.7(4) . . . . ?
C5 C6 C7 C8 0.5(5) . . . . ?
C1 C6 C7 C8 -178.4(3) . . . . ?
N1 C7 C8 C9 1.2(5) . . . . ?
C6 C7 C8 C9 -179.7(3) . . . . ?
C13 N2 C9 C8 -172.6(3) . . . . ?
C12 N2 C9 C8 4.9(5) . . . . ?
C13 N2 C9 C10 8.2(5) . . . . ?
C12 N2 C9 C10 -174.2(3) . . . . ?
C7 C8 C9 N2 -179.3(3) . . . . ?
C7 C8 C9 C10 0.0(5) . . . . ?
N2 C9 C10 C11 177.6(3) . . . . ?
C8 C9 C10 C11 -1.6(5) . . . . ?
C7 N1 C11 C10 -1.1(5) . . . . ?
Ir1 N1 C11 C10 178.4(3) . . . . ?
C9 C10 C11 N1 2.3(6) . . . . ?
C18 N3 C14 C15 -3.7(6) . . . . ?
Ir1 N3 C14 C15 175.3(3) . . . . ?
N3 C14 C15 C16 -1.8(6) . . . . ?
C20 N4 C16 C15 166.5(4) . . . . ?
C19 N4 C16 C15 0.9(6) . . . . ?
C20 N4 C16 C17 -13.9(6) . . . . ?
C19 N4 C16 C17 -179.5(4) . . . . ?
C14 C15 C16 N4 -174.8(4) . . . . ?
C14 C15 C16 C17 5.6(6) . . . . ?
N4 C16 C17 C18 176.3(4) . . . . ?
C15 C16 C17 C18 -4.1(5) . . . . ?
C14 N3 C18 C17 5.4(5) . . . . ?
Ir1 N3 C18 C17 -173.6(3) . . . . ?
C16 C17 C18 N3 -1.5(6) . . . . ?
C25 N5 C21 C22 -3.9(6) . . . . ?
Ir1 N5 C21 C22 173.9(3) . . . . ?
N5 C21 C22 C23 1.6(6) . . . . ?
C26 N6 C23 C24 -172.2(4) . . . . ?
C27 N6 C23 C24 1.5(7) . . . . ?
C26 N6 C23 C22 7.5(7) . . . . ?
C27 N6 C23 C22 -178.7(4) . . . . ?
C21 C22 C23 N6 -177.2(4) . . . . ?
C21 C22 C23 C24 2.6(6) . . . . ?
N6 C23 C24 C25 175.4(4) . . . . ?
C22 C23 C24 C25 -4.4(6) . . . . ?
C21 N5 C25 C24 2.0(6) . . . . ?
Ir1 N5 C25 C24 -175.9(3) . . . . ?
C23 C24 C25 N5 2.2(6) . . . . ?
C32 N7 C28 C29 -0.1(6) . . . . ?
Ir1 N7 C28 C29 173.5(3) . . . . ?
N7 C28 C29 C30 -2.1(7) . . . . ?
C40 N8 C30 C29 173.7(5) . . . . ?
C39 N8 C30 C29 2.3(8) . . . . ?
C40 N8 C30 C31 -5.7(8) . . . . ?
C39 N8 C30 C31 -177.1(5) . . . . ?
C28 C29 C30 N8 -176.6(5) . . . . ?
C28 C29 C30 C31 2.8(6) . . . . ?
N8 C30 C31 C32 177.8(4) . . . . ?
C29 C30 C31 C32 -1.6(6) . . . . ?
C28 N7 C32 C31 1.5(5) . . . . ?
Ir1 N7 C32 C31 -172.6(3) . . . . ?
C28 N7 C32 C33 -179.3(3) . . . . ?
Ir1 N7 C32 C33 6.5(4) . . . . ?
C30 C31 C32 N7 -0.6(6) . . . . ?
C30 C31 C32 C33 -179.7(4) . . . . ?
N7 C32 C33 C34 175.7(3) . . . . ?
C31 C32 C33 C34 -5.1(6) . . . . ?
N7 C32 C33 C38 -2.5(5) . . . . ?
C31 C32 C33 C38 176.6(4) . . . . ?
C38 C33 C34 F3 -179.1(3) . . . . ?
C32 C33 C34 F3 2.6(6) . . . . ?
C38 C33 C34 C35 0.4(6) . . . . ?
C32 C33 C34 C35 -177.9(4) . . . . ?
F3 C34 C35 C36 -179.9(3) . . . . ?
C33 C34 C35 C36 0.6(6) . . . . ?
C34 C35 C36 F4 -179.8(3) . . . . ?
C34 C35 C36 C37 -1.1(6) . . . . ?
F4 C36 C37 C38 179.2(3) . . . . ?
C35 C36 C37 C38 0.5(6) . . . . ?
C36 C37 C38 C33 0.6(5) . . . . ?
C36 C37 C38 Ir1 -179.4(3) . . . . ?
C34 C33 C38 C37 -1.0(5) . . . . ?
C32 C33 C38 C37 177.4(3) . . . . ?
C34 C33 C38 Ir1 179.0(3) . . . . ?
C32 C33 C38 Ir1 -2.6(4) . . . . ?
C1 Ir1 C38 C37 91.2(3) . . . . ?
N7 Ir1 C38 C37 -175.4(3) . . . . ?
N1 Ir1 C38 C37 11.5(3) . . . . ?
N5 Ir1 C38 C37 -87.6(3) . . . . ?
C1 Ir1 C38 C33 -88.8(3) . . . . ?
N7 Ir1 C38 C33 4.6(2) . . . . ?
N1 Ir1 C38 C33 -168.5(3) . . . . ?
N5 Ir1 C38 C33 92.5(3) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.000 117 17 ' '
2 0.146 0.792 0.281 8 0 ' '
3 0.854 0.208 0.719 8 0 ' '
