#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:05:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179092 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/54/4305412.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_4305412
loop_
_publ_author_name
'Sebastian Mirtschin'
'Elvira Krasniqi'
'Rosario Scopelliti'
'Kay Severin'
_publ_contact_author_address
;
Institut des Sciences et Ingenierie Chimiques 
Ecole Polytechnique Federale de Lausanne
1015 Lausanne
Switzerland
;
_publ_contact_author_email       kay.severin@epfl.ch
_publ_contact_author_fax         '+41 21 693 9305'
_publ_contact_author_name        'Kay Severin'
_publ_contact_author_phone       '+41 21 693 9302'
_publ_section_title
;
Coordination Cages of Rhodium and Iridium as Exoreceptors for Alkali Metal
Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6375
_journal_page_last               6381
_journal_paper_doi               10.1021/ic800410x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C96 H96 Ir6 N6 O24'
_chemical_formula_sum            'C96 H96 Ir6 N6 O24'
_chemical_formula_weight         2870.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   23.3090(3)
_cell_length_b                   23.3090(3)
_cell_length_c                   18.8741(3)
_cell_measurement_reflns_used    15397
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.5116
_cell_measurement_theta_min      2.8655
_cell_volume                     8880.6(2)
_computing_cell_refinement
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) 
(compiled May  8 2007,13:10:02) 
;
_computing_data_collection
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) 
(compiled May  8 2007,13:10:02) 
;
_computing_data_reduction
; 
CrysAlis CCD, Oxford Diffraction Ltd., 
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) 
(compiled May  8 2007,13:10:02) 
;
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25358
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    6.779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.39267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlis RED, Oxford Diffraction Ltd., 
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET) 
(compiled May  8 2007,13:10:02) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             4104
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.37
_platon_squeeze_details
;
;
_refine_diff_density_max         1.254
_refine_diff_density_min         -2.083
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4044
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0333
_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)+(0.0281P)²+130.8577P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                3399
_reflns_number_total             4044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800410x-file001_3.cif
_cod_data_source_block           complex_2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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 
;
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4305412
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.757612(11) -0.150081(13) 0.665314(12) 0.04415(10) Uani 1 1 d . . .
O1 O 0.84219(18) -0.1522(2) 0.6324(2) 0.0388(9) Uani 1 1 d . A .
O2 O 0.9065(2) -0.1112(2) 0.7286(2) 0.0471(10) Uani 1 1 d . A .
O3 O 0.9956(3) -0.2672(2) 0.4603(2) 0.0567(12) Uani 1 1 d . . .
O4 O 0.9061(2) -0.25616(19) 0.4449(2) 0.0450(10) Uani 1 1 d . . .
N1 N 1.0502(3) -0.1397(2) 0.6316(2) 0.0375(11) Uani 1 1 d . . .
C1 C 1.0055(3) -0.1259(3) 0.6603(3) 0.0353(12) Uani 1 1 d . . .
H1 H 1.0182 -0.0962 0.6993 0.042 Uiso 1 1 calc R . .
C2 C 0.9417(3) -0.1540(3) 0.6345(3) 0.0333(12) Uani 1 1 d . A .
C3 C 0.9239(3) -0.1948(3) 0.5757(3) 0.0355(12) Uani 1 1 d . . .
H3 H 0.8812 -0.2120 0.5552 0.043 Uiso 1 1 calc R . .
C4 C 0.9693(3) -0.2100(3) 0.5473(3) 0.0377(13) Uani 1 1 d . . .
C5 C 1.0310(3) -0.1834(3) 0.5780(3) 0.0391(13) Uani 1 1 d . . .
H5 H 1.0611 -0.1963 0.5607 0.047 Uiso 1 1 calc R . .
C6 C 0.8944(3) -0.1363(3) 0.6699(3) 0.0343(12) Uani 1 1 d . . .
C7 C 0.9570(4) -0.2488(3) 0.4788(3) 0.0434(14) Uani 1 1 d . . .
C8A C 0.6847(6) -0.2475(4) 0.7121(6) 0.044(3) Uani 0.50 1 d PGU A 1
H8A H 0.6705 -0.2905 0.6937 0.053 Uiso 0.50 1 calc PR A 1
C9A C 0.7377(5) -0.2123(6) 0.7604(5) 0.036(3) Uani 0.50 1 d PGU A 1
C10A C 0.7423(5) -0.1502(5) 0.7743(5) 0.029(3) Uani 0.50 1 d PGU A 1
C11A C 0.6923(6) -0.1470(5) 0.7345(7) 0.039(3) Uani 0.50 1 d PGU A 1
C12A C 0.6567(5) -0.2072(7) 0.6961(6) 0.050(5) Uani 0.50 1 d PGU A 1
C13A C 0.7773(7) -0.2392(7) 0.7903(7) 0.056(3) Uani 0.50 1 d PU A 1
H13A H 0.8198 -0.2027 0.8072 0.085 Uiso 0.50 1 calc PR A 1
H13B H 0.7854 -0.2641 0.7537 0.085 Uiso 0.50 1 calc PR A 1
H13C H 0.7534 -0.2686 0.8299 0.085 Uiso 0.50 1 calc PR A 1
C14A C 0.7887(7) -0.0982(8) 0.8251(8) 0.062(4) Uani 0.50 1 d PU A 1
H14A H 0.8057 -0.0543 0.8038 0.093 Uiso 0.50 1 calc PR A 1
H14B H 0.8258 -0.1054 0.8356 0.093 Uiso 0.50 1 calc PR A 1
H14C H 0.7651 -0.1009 0.8690 0.093 Uiso 0.50 1 calc PR A 1
C15A C 0.6768(9) -0.0930(9) 0.7339(9) 0.066(4) Uani 0.50 1 d PU A 1
H15A H 0.6674 -0.0855 0.6853 0.098 Uiso 0.50 1 calc PR A 1
H15B H 0.7148 -0.0525 0.7522 0.098 Uiso 0.50 1 calc PR A 1
H15C H 0.6381 -0.1052 0.7638 0.098 Uiso 0.50 1 calc PR A 1
C16A C 0.5996(9) -0.2242(11) 0.6421(10) 0.083(5) Uani 0.50 1 d PU A 1
H16A H 0.6069 -0.2435 0.5993 0.124 Uiso 0.50 1 calc PR A 1
H16B H 0.5989 -0.1838 0.6297 0.124 Uiso 0.50 1 calc PR A 1
H16C H 0.5571 -0.2562 0.6635 0.124 Uiso 0.50 1 calc PR A 1
C8B C 0.7490(5) -0.1692(9) 0.7762(6) 0.055(5) Uani 0.50 1 d PGU A 2
H8B H 0.7851 -0.1613 0.8059 0.066 Uiso 0.50 1 calc PR A 2
C9B C 0.7249(7) -0.1249(5) 0.7641(6) 0.055(4) Uani 0.50 1 d PGU A 2
C10B C 0.6706(6) -0.1558(7) 0.7164(7) 0.043(4) Uani 0.50 1 d PGU A 2
C11B C 0.6612(6) -0.2192(6) 0.6991(7) 0.046(4) Uani 0.50 1 d PGU A 2
C12B C 0.7097(7) -0.2275(6) 0.7360(8) 0.049(4) Uani 0.50 1 d PGU A 2
C13B C 0.7545(11) -0.0551(10) 0.7981(10) 0.096(6) Uani 0.50 1 d PU A 2
H13D H 0.7992 -0.0410 0.8159 0.144 Uiso 0.50 1 calc PR A 2
H13E H 0.7263 -0.0568 0.8375 0.144 Uiso 0.50 1 calc PR A 2
H13F H 0.7568 -0.0234 0.7625 0.144 Uiso 0.50 1 calc PR A 2
C14B C 0.6347(11) -0.1195(11) 0.6976(13) 0.098(6) Uani 0.50 1 d PU A 2
H14D H 0.6186 -0.1300 0.6487 0.147 Uiso 0.50 1 calc PR A 2
H14E H 0.6649 -0.0717 0.7020 0.147 Uiso 0.50 1 calc PR A 2
H14F H 0.5970 -0.1330 0.7297 0.147 Uiso 0.50 1 calc PR A 2
C15B C 0.6071(7) -0.2608(8) 0.6524(9) 0.062(4) Uani 0.50 1 d PU A 2
H15D H 0.5654 -0.2807 0.6789 0.093 Uiso 0.50 1 calc PR A 2
H15E H 0.6140 -0.2958 0.6330 0.093 Uiso 0.50 1 calc PR A 2
H15F H 0.6051 -0.2339 0.6135 0.093 Uiso 0.50 1 calc PR A 2
C16B C 0.7110(10) -0.2903(9) 0.7266(11) 0.086(5) Uani 0.50 1 d PU A 2
H16D H 0.7559 -0.2821 0.7357 0.129 Uiso 0.50 1 calc PR A 2
H16E H 0.6980 -0.3065 0.6781 0.129 Uiso 0.50 1 calc PR A 2
H16F H 0.6801 -0.3236 0.7600 0.129 Uiso 0.50 1 calc PR 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'
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
C11A Ir1 C12B 61.9(4) . . ?
C11A Ir1 C10A 40.29(18) . . ?
C12B Ir1 C10A 49.1(4) . . ?
C11A Ir1 O1 157.3(3) . . ?
C12B Ir1 O1 106.0(3) . . ?
C10A Ir1 O1 117.0(3) . . ?
C11A Ir1 O4 125.0(4) . 11_666 ?
C12B Ir1 O4 122.8(5) . 11_666 ?
C10A Ir1 O4 163.8(3) . 11_666 ?
O1 Ir1 O4 77.60(15) . 11_666 ?
C11A Ir1 C11B 45.7(4) . . ?
C12B Ir1 C11B 39.8(2) . . ?
C10A Ir1 C11B 65.5(4) . . ?
O1 Ir1 C11B 136.9(4) . . ?
O4 Ir1 C11B 99.4(3) 11_666 . ?
C11A Ir1 N1 100.7(3) . 3_765 ?
C12B Ir1 N1 156.7(4) . 3_765 ?
C10A Ir1 N1 107.6(3) . 3_765 ?
O1 Ir1 N1 84.43(16) . 3_765 ?
O4 Ir1 N1 79.40(17) 11_666 3_765 ?
C11B Ir1 N1 138.0(4) . 3_765 ?
C11A Ir1 C12A 39.9(2) . . ?
C12B Ir1 C12A 48.0(4) . . ?
C10A Ir1 C12A 66.1(2) . . ?
O1 Ir1 C12A 145.9(4) . . ?
O4 Ir1 C12A 98.0(3) 11_666 . ?
C11B Ir1 C12A 9.5(5) . . ?
N1 Ir1 C12A 128.5(4) 3_765 . ?
C11A Ir1 C8B 51.9(4) . . ?
C12B Ir1 C8B 39.55(19) . . ?
C10A Ir1 C8B 14.7(4) . . ?
O1 Ir1 C8B 106.1(4) . . ?
O4 Ir1 C8B 162.3(5) 11_666 . ?
C11B Ir1 C8B 65.7(2) . . ?
N1 Ir1 C8B 118.0(5) 3_765 . ?
C12A Ir1 C8B 69.0(4) . . ?
C11A Ir1 C10B 14.6(4) . . ?
C12B Ir1 C10B 65.3(3) . . ?
C10A Ir1 C10B 54.1(4) . . ?
O1 Ir1 C10B 170.1(3) . . ?
O4 Ir1 C10B 110.7(4) 11_666 . ?
C11B Ir1 C10B 38.6(2) . . ?
N1 Ir1 C10B 102.0(3) 3_765 . ?
C12A Ir1 C10B 30.6(5) . . ?
C8B Ir1 C10B 64.3(2) . . ?
C11A Ir1 C9B 23.4(4) . . ?
C12B Ir1 C9B 65.0(2) . . ?
C10A Ir1 C9B 23.7(4) . . ?
O1 Ir1 C9B 135.6(4) . . ?
O4 Ir1 C9B 145.5(5) 11_666 . ?
C11B Ir1 C9B 64.4(2) . . ?
N1 Ir1 C9B 92.8(3) 3_765 . ?
C12A Ir1 C9B 60.9(4) . . ?
C8B Ir1 C9B 38.24(16) . . ?
C10B Ir1 C9B 37.74(16) . . ?
C11A Ir1 C9A 65.5(2) . . ?
C12B Ir1 C9A 19.3(4) . . ?
C10A Ir1 C9A 38.51(14) . . ?
O1 Ir1 C9A 96.7(2) . . ?
O4 Ir1 C9A 138.5(3) 11_666 . ?
C11B Ir1 C9A 57.1(4) . . ?
N1 Ir1 C9A 141.6(3) 3_765 . ?
C12A Ir1 C9A 64.1(2) . . ?
C8B Ir1 C9A 25.2(4) . . ?
C10B Ir1 C9A 73.5(4) . . ?
C9B Ir1 C9A 59.9(3) . . ?
C6 O1 Ir1 126.5(3) . . ?
C7 O4 Ir1 121.9(4) . 12_546 ?
C5 N1 C1 118.7(5) . . ?
C5 N1 Ir1 118.9(4) . 2_645 ?
C1 N1 Ir1 122.3(4) . 2_645 ?
N1 C1 C2 121.5(5) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C1 C2 C3 119.4(5) . . ?
C1 C2 C6 118.3(5) . . ?
C3 C2 C6 122.2(5) . . ?
C4 C3 C2 118.9(5) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 C7 118.0(6) . . ?
C3 C4 C7 122.9(6) . . ?
N1 C5 C4 122.3(5) . . ?
N1 C5 H5 118.8 . . ?
C4 C5 H5 118.8 . . ?
O2 C6 O1 126.5(5) . . ?
O2 C6 C2 120.5(5) . . ?
O1 C6 C2 113.0(5) . . ?
O3 C7 O4 127.1(6) . . ?
O3 C7 C4 119.9(6) . . ?
O4 C7 C4 112.9(5) . . ?
C12A C8A C9A 108.0 . . ?
C12A C8A Ir1 67.1(4) . . ?
C9A C8A Ir1 70.5(4) . . ?
C12A C8A H8A 126.0 . . ?
C9A C8A H8A 126.0 . . ?
Ir1 C8A H8A 128.0 . . ?
C10A C9A C8A 108.0 . . ?
C10A C9A C13A 128.5(12) . . ?
C8A C9A C13A 123.5(12) . . ?
C10A C9A Ir1 66.2(4) . . ?
C8A C9A Ir1 72.2(4) . . ?
C13A C9A Ir1 128.6(7) . . ?
C9A C10A C11A 108.0 . . ?
C9A C10A C14A 126.7(12) . . ?
C11A C10A C14A 125.2(12) . . ?
C9A C10A Ir1 75.3(4) . . ?
C11A C10A Ir1 67.9(4) . . ?
C14A C10A Ir1 125.2(8) . . ?
C12A C11A C10A 108.0 . . ?
C12A C11A C15A 124.6(13) . . ?
C10A C11A C15A 127.3(13) . . ?
C12A C11A Ir1 73.5(4) . . ?
C10A C11A Ir1 71.9(4) . . ?
C15A C11A Ir1 122.2(9) . . ?
C8A C12A C11A 108.0 . . ?
C8A C12A C16A 125.9(14) . . ?
C11A C12A C16A 126.0(14) . . ?
C8A C12A Ir1 75.0(4) . . ?
C11A C12A Ir1 66.6(4) . . ?
C16A C12A Ir1 121.2(10) . . ?
C9A C13A H13A 109.5 . . ?
C9A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C9A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C10A C14A H14A 109.5 . . ?
C10A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C10A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C11A C15A H15A 109.5 . . ?
C11A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C11A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C12A C16A H16A 109.5 . . ?
C12A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C12A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C9B C8B C12B 108.0 . . ?
C9B C8B Ir1 73.7(4) . . ?
C12B C8B Ir1 67.9(4) . . ?
C9B C8B H8B 126.0 . . ?
C12B C8B H8B 126.0 . . ?
Ir1 C8B H8B 124.0 . . ?
C8B C9B C10B 108.0 . . ?
C8B C9B C13B 124.4(16) . . ?
C10B C9B C13B 127.6(16) . . ?
C8B C9B Ir1 68.1(4) . . ?
C10B C9B Ir1 70.6(5) . . ?
C13B C9B Ir1 126.7(9) . . ?
C11B C10B C9B 108.0 . . ?
C11B C10B C14B 133.9(16) . . ?
C9B C10B C14B 118.1(16) . . ?
C11B C10B Ir1 67.5(4) . . ?
C9B C10B Ir1 71.7(4) . . ?
C14B C10B Ir1 128.5(11) . . ?
C10B C11B C12B 108.0 . . ?
C10B C11B C15B 117.9(15) . . ?
C12B C11B C15B 134.1(15) . . ?
C10B C11B Ir1 73.9(4) . . ?
C12B C11B Ir1 68.6(5) . . ?
C15B C11B Ir1 124.7(11) . . ?
C8B C12B C11B 108.0 . . ?
C8B C12B C16B 133.0(16) . . ?
C11B C12B C16B 119.0(16) . . ?
C8B C12B Ir1 72.6(4) . . ?
C11B C12B Ir1 71.6(5) . . ?
C16B C12B Ir1 120.9(10) . . ?
C9B C13B H13D 109.5 . . ?
C9B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C9B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C10B C14B H14D 109.5 . . ?
C10B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C10B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C11B C15B H15D 109.5 . . ?
C11B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C11B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C12B C16B H16D 109.5 . . ?
C12B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C12B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 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 C11A 2.034(11) . ?
Ir1 C12B 2.066(12) . ?
Ir1 C10A 2.087(10) . ?
Ir1 O1 2.091(4) . ?
Ir1 O4 2.103(4) 11_666 ?
Ir1 C11B 2.105(13) . ?
Ir1 N1 2.116(5) 3_765 ?
Ir1 C12A 2.125(12) . ?
Ir1 C8B 2.128(11) . ?
Ir1 C10B 2.188(12) . ?
Ir1 C9B 2.202(10) . ?
Ir1 C9A 2.206(9) . ?
O1 C6 1.291(7) . ?
O2 C6 1.219(7) . ?
O3 C7 1.224(8) . ?
O4 C7 1.283(8) . ?
O4 Ir1 2.103(4) 12_546 ?
N1 C5 1.343(7) . ?
N1 C1 1.348(7) . ?
N1 Ir1 2.116(5) 2_645 ?
C1 C2 1.378(8) . ?
C1 H1 0.9500 . ?
C2 C3 1.383(7) . ?
C2 C6 1.512(8) . ?
C3 C4 1.381(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(9) . ?
C4 C7 1.521(8) . ?
C5 H5 0.9500 . ?
C8A C12A 1.4200 . ?
C8A C9A 1.4200 . ?
C8A H8A 0.9500 . ?
C9A C10A 1.4200 . ?
C9A C13A 1.465(15) . ?
C10A C11A 1.4200 . ?
C10A C14A 1.499(16) . ?
C11A C12A 1.4200 . ?
C11A C15A 1.472(17) . ?
C12A C16A 1.560(19) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C8B C9B 1.4200 . ?
C8B C12B 1.4200 . ?
C8B H8B 0.9500 . ?
C9B C10B 1.4200 . ?
C9B C13B 1.55(2) . ?
C10B C11B 1.4200 . ?
C10B C14B 1.50(2) . ?
C11B C12B 1.4200 . ?
C11B C15B 1.444(18) . ?
C12B C16B 1.49(2) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
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
C11A Ir1 O1 C6 -17.3(10) . . . . ?
C12B Ir1 O1 C6 -71.5(7) . . . . ?
C10A Ir1 O1 C6 -19.6(5) . . . . ?
O4 Ir1 O1 C6 167.6(5) 11_666 . . . ?
C11B Ir1 O1 C6 -101.8(6) . . . . ?
N1 Ir1 O1 C6 87.3(4) 3_765 . . . ?
C12A Ir1 O1 C6 -106.4(6) . . . . ?
C8B Ir1 O1 C6 -30.2(7) . . . . ?
C9B Ir1 O1 C6 -1.0(7) . . . . ?
C9A Ir1 O1 C6 -54.1(5) . . . . ?
C5 N1 C1 C2 -2.1(7) . . . . ?
Ir1 N1 C1 C2 175.6(4) 2_645 . . . ?
N1 C1 C2 C3 -3.1(8) . . . . ?
N1 C1 C2 C6 179.7(5) . . . . ?
C1 C2 C3 C4 4.5(7) . . . . ?
C6 C2 C3 C4 -178.4(5) . . . . ?
C2 C3 C4 C5 -0.8(7) . . . . ?
C2 C3 C4 C7 -173.9(5) . . . . ?
C1 N1 C5 C4 6.0(8) . . . . ?
Ir1 N1 C5 C4 -171.8(4) 2_645 . . . ?
C3 C4 C5 N1 -4.5(8) . . . . ?
C7 C4 C5 N1 168.9(5) . . . . ?
Ir1 O1 C6 O2 -7.6(8) . . . . ?
Ir1 O1 C6 C2 170.6(3) . . . . ?
C1 C2 C6 O2 -17.0(7) . . . . ?
C3 C2 C6 O2 165.9(5) . . . . ?
C1 C2 C6 O1 164.7(5) . . . . ?
C3 C2 C6 O1 -12.4(7) . . . . ?
Ir1 O4 C7 O3 -41.3(8) 12_546 . . . ?
Ir1 O4 C7 C4 135.8(4) 12_546 . . . ?
C5 C4 C7 O3 14.9(8) . . . . ?
C3 C4 C7 O3 -171.9(5) . . . . ?
C5 C4 C7 O4 -162.5(5) . . . . ?
C3 C4 C7 O4 10.7(8) . . . . ?
C11A Ir1 C8A C12A 38.7(2) . . . . ?
C12B Ir1 C8A C12A 114.3(13) . . . . ?
C10A Ir1 C8A C12A 83.5(3) . . . . ?
O1 Ir1 C8A C12A -165.2(5) . . . . ?
O4 Ir1 C8A C12A -83.1(5) 11_666 . . . ?
C11B Ir1 C8A C12A -2.0(10) . . . . ?
N1 Ir1 C8A C12A 24.9(16) 3_765 . . . ?
C8B Ir1 C8A C12A 98.1(5) . . . . ?
C10B Ir1 C8A C12A 22.7(5) . . . . ?
C9B Ir1 C8A C12A 61.1(5) . . . . ?
C9A Ir1 C8A C12A 120.4(2) . . . . ?
C11A Ir1 C8A C9A -81.7(3) . . . . ?
C12B Ir1 C8A C9A -6.1(13) . . . . ?
C10A Ir1 C8A C9A -36.9(2) . . . . ?
O1 Ir1 C8A C9A 74.4(5) . . . . ?
O4 Ir1 C8A C9A 156.5(4) 11_666 . . . ?
C11B Ir1 C8A C9A -122.4(10) . . . . ?
N1 Ir1 C8A C9A -95.5(15) 3_765 . . . ?
C12A Ir1 C8A C9A -120.4(2) . . . . ?
C8B Ir1 C8A C9A -22.3(5) . . . . ?
C10B Ir1 C8A C9A -97.7(5) . . . . ?
C9B Ir1 C8A C9A -59.3(4) . . . . ?
C12A C8A C9A C10A 0.0 . . . . ?
Ir1 C8A C9A C10A 56.6(4) . . . . ?
C12A C8A C9A C13A 178.4(11) . . . . ?
Ir1 C8A C9A C13A -124.9(10) . . . . ?
C12A C8A C9A Ir1 -56.6(4) . . . . ?
C11A Ir1 C9A C10A -39.35(18) . . . . ?
C12B Ir1 C9A C10A -114.0(12) . . . . ?
O1 Ir1 C9A C10A 125.9(5) . . . . ?
O4 Ir1 C9A C10A -155.2(5) 11_666 . . . ?
C11B Ir1 C9A C10A -91.1(5) . . . . ?
N1 Ir1 C9A C10A 36.4(6) 3_765 . . . ?
C12A Ir1 C9A C10A -83.6(3) . . . . ?
C8B Ir1 C9A C10A 12.0(9) . . . . ?
C10B Ir1 C9A C10A -52.3(4) . . . . ?
C9B Ir1 C9A C10A -13.7(4) . . . . ?
C11A Ir1 C9A C8A 80.4(3) . . . . ?
C12B Ir1 C9A C8A 5.8(12) . . . . ?
C10A Ir1 C9A C8A 119.8(3) . . . . ?
O1 Ir1 C9A C8A -114.3(5) . . . . ?
O4 Ir1 C9A C8A -35.4(6) 11_666 . . . ?
C11B Ir1 C9A C8A 28.7(6) . . . . ?
N1 Ir1 C9A C8A 156.2(6) 3_765 . . . ?
C12A Ir1 C9A C8A 36.18(18) . . . . ?
C8B Ir1 C9A C8A 131.7(9) . . . . ?
C10B Ir1 C9A C8A 67.5(5) . . . . ?
C9B Ir1 C9A C8A 106.0(5) . . . . ?
C11A Ir1 C9A C13A -160.5(15) . . . . ?
C12B Ir1 C9A C13A 124.8(18) . . . . ?
C10A Ir1 C9A C13A -121.2(15) . . . . ?
O1 Ir1 C9A C13A 4.7(12) . . . . ?
O4 Ir1 C9A C13A 83.6(12) 11_666 . . . ?
C11B Ir1 C9A C13A 147.8(15) . . . . ?
N1 Ir1 C9A C13A -84.8(13) 3_765 . . . ?
C12A Ir1 C9A C13A 155.2(15) . . . . ?
C8B Ir1 C9A C13A -109.2(16) . . . . ?
C10B Ir1 C9A C13A -173.5(15) . . . . ?
C9B Ir1 C9A C13A -134.9(15) . . . . ?
C8A C9A C10A C11A 0.0 . . . . ?
C13A C9A C10A C11A -178.3(12) . . . . ?
Ir1 C9A C10A C11A 60.3(5) . . . . ?
C8A C9A C10A C14A 176.5(12) . . . . ?
C13A C9A C10A C14A -1.8(14) . . . . ?
Ir1 C9A C10A C14A -123.1(11) . . . . ?
C8A C9A C10A Ir1 -60.3(5) . . . . ?
C13A C9A C10A Ir1 121.3(10) . . . . ?
C11A Ir1 C10A C9A 116.9(2) . . . . ?
C12B Ir1 C10A C9A 23.6(5) . . . . ?
O1 Ir1 C10A C9A -64.5(5) . . . . ?
O4 Ir1 C10A C9A 89.1(15) 11_666 . . . ?
C11B Ir1 C10A C9A 67.4(5) . . . . ?
N1 Ir1 C10A C9A -157.3(4) 3_765 . . . ?
C12A Ir1 C10A C9A 77.8(2) . . . . ?
C8B Ir1 C10A C9A -20.4(15) . . . . ?
C10B Ir1 C10A C9A 110.4(5) . . . . ?
C9B Ir1 C10A C9A 149.3(10) . . . . ?
C12B Ir1 C10A C11A -93.3(5) . . . . ?
O1 Ir1 C10A C11A 178.6(5) . . . . ?
O4 Ir1 C10A C11A -27.8(15) 11_666 . . . ?
C11B Ir1 C10A C11A -49.5(5) . . . . ?
N1 Ir1 C10A C11A 85.9(5) 3_765 . . . ?
C12A Ir1 C10A C11A -39.10(18) . . . . ?
C8B Ir1 C10A C11A -137.3(15) . . . . ?
C10B Ir1 C10A C11A -6.4(6) . . . . ?
C9B Ir1 C10A C11A 32.4(9) . . . . ?
C9A Ir1 C10A C11A -116.9(2) . . . . ?
C11A Ir1 C10A C14A -118.3(15) . . . . ?
C12B Ir1 C10A C14A 148.4(16) . . . . ?
O1 Ir1 C10A C14A 60.3(12) . . . . ?
O4 Ir1 C10A C14A -146.1(10) 11_666 . . . ?
C11B Ir1 C10A C14A -167.8(15) . . . . ?
N1 Ir1 C10A C14A -32.4(12) 3_765 . . . ?
C12A Ir1 C10A C14A -157.4(14) . . . . ?
C8B Ir1 C10A C14A 104(2) . . . . ?
C10B Ir1 C10A C14A -124.7(15) . . . . ?
C9B Ir1 C10A C14A -85.9(15) . . . . ?
C9A Ir1 C10A C14A 124.8(15) . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
C14A C10A C11A C12A -176.6(12) . . . . ?
Ir1 C10A C11A C12A 65.1(4) . . . . ?
C9A C10A C11A C15A 177.8(13) . . . . ?
C14A C10A C11A C15A 1.2(16) . . . . ?
Ir1 C10A C11A C15A -117.0(12) . . . . ?
C9A C10A C11A Ir1 -65.1(4) . . . . ?
C14A C10A C11A Ir1 118.3(10) . . . . ?
C12B Ir1 C11A C12A -57.0(5) . . . . ?
C10A Ir1 C11A C12A -115.86(17) . . . . ?
O1 Ir1 C11A C12A -119.1(11) . . . . ?
O4 Ir1 C11A C12A 55.0(4) 11_666 . . . ?
C11B Ir1 C11A C12A -11.1(6) . . . . ?
N1 Ir1 C11A C12A 139.5(5) 3_765 . . . ?
C8B Ir1 C11A C12A -103.2(5) . . . . ?
C10B Ir1 C11A C12A 43.0(18) . . . . ?
C9B Ir1 C11A C12A -148.8(10) . . . . ?
C9A Ir1 C11A C12A -78.2(2) . . . . ?
C12B Ir1 C11A C10A 58.8(4) . . . . ?
O1 Ir1 C11A C10A -3.2(11) . . . . ?
O4 Ir1 C11A C10A 170.9(4) 11_666 . . . ?
C11B Ir1 C11A C10A 104.8(6) . . . . ?
N1 Ir1 C11A C10A -104.6(5) 3_765 . . . ?
C12A Ir1 C11A C10A 115.86(17) . . . . ?
C8B Ir1 C11A C10A 12.6(5) . . . . ?
C10B Ir1 C11A C10A 158.8(18) . . . . ?
C9B Ir1 C11A C10A -32.9(10) . . . . ?
C9A Ir1 C11A C10A 37.63(16) . . . . ?
C12B Ir1 C11A C15A -177.9(16) . . . . ?
C10A Ir1 C11A C15A 123.2(15) . . . . ?
O1 Ir1 C11A C15A 120.0(11) . . . . ?
O4 Ir1 C11A C15A -65.9(13) 11_666 . . . ?
C11B Ir1 C11A C15A -132.0(16) . . . . ?
N1 Ir1 C11A C15A 18.6(13) 3_765 . . . ?
C12A Ir1 C11A C15A -120.9(15) . . . . ?
C8B Ir1 C11A C15A 135.9(17) . . . . ?
C10B Ir1 C11A C15A -78(2) . . . . ?
C9B Ir1 C11A C15A 90.3(19) . . . . ?
C9A Ir1 C11A C15A 160.9(15) . . . . ?
C9A C8A C12A C11A 0.0 . . . . ?
Ir1 C8A C12A C11A -58.7(4) . . . . ?
C9A C8A C12A C16A 176.6(15) . . . . ?
Ir1 C8A C12A C16A 117.8(13) . . . . ?
C9A C8A C12A Ir1 58.7(4) . . . . ?
C10A C11A C12A C8A 0.0 . . . . ?
C15A C11A C12A C8A -177.9(13) . . . . ?
Ir1 C11A C12A C8A 64.0(4) . . . . ?
C10A C11A C12A C16A -176.6(15) . . . . ?
C15A C11A C12A C16A 5.5(15) . . . . ?
Ir1 C11A C12A C16A -112.5(13) . . . . ?
C10A C11A C12A Ir1 -64.0(4) . . . . ?
C15A C11A C12A Ir1 118.0(11) . . . . ?
C11A Ir1 C12A C8A -117.7(2) . . . . ?
C12B Ir1 C12A C8A -22.6(5) . . . . ?
C10A Ir1 C12A C8A -78.2(2) . . . . ?
O1 Ir1 C12A C8A 25.3(7) . . . . ?
O4 Ir1 C12A C8A 105.0(4) 11_666 . . . ?
C11B Ir1 C12A C8A 6(3) . . . . ?
N1 Ir1 C12A C8A -172.2(4) 3_765 . . . ?
C8B Ir1 C12A C8A -62.6(4) . . . . ?
C10B Ir1 C12A C8A -137.4(9) . . . . ?
C9B Ir1 C12A C8A -104.1(5) . . . . ?
C9A Ir1 C12A C8A -35.58(15) . . . . ?
C12B Ir1 C12A C11A 95.1(5) . . . . ?
C10A Ir1 C12A C11A 39.52(17) . . . . ?
O1 Ir1 C12A C11A 143.0(7) . . . . ?
O4 Ir1 C12A C11A -137.3(5) 11_666 . . . ?
C11B Ir1 C12A C11A 123(3) . . . . ?
N1 Ir1 C12A C11A -54.5(5) 3_765 . . . ?
C8B Ir1 C12A C11A 55.1(4) . . . . ?
C10B Ir1 C12A C11A -19.7(8) . . . . ?
C9B Ir1 C12A C11A 13.6(4) . . . . ?
C9A Ir1 C12A C11A 82.1(2) . . . . ?
C11A Ir1 C12A C16A 119.2(16) . . . . ?
C12B Ir1 C12A C16A -145.7(18) . . . . ?
C10A Ir1 C12A C16A 158.7(16) . . . . ?
O1 Ir1 C12A C16A -97.8(14) . . . . ?
O4 Ir1 C12A C16A -18.2(14) 11_666 . . . ?
C11B Ir1 C12A C16A -117(4) . . . . ?
N1 Ir1 C12A C16A 64.6(15) 3_765 . . . ?
C8B Ir1 C12A C16A 174.3(17) . . . . ?
C10B Ir1 C12A C16A 99.5(18) . . . . ?
C9B Ir1 C12A C16A 132.8(17) . . . . ?
C9A Ir1 C12A C16A -158.7(16) . . . . ?
C11A Ir1 C8B C9B -27.2(5) . . . . ?
C12B Ir1 C8B C9B -117.8(3) . . . . ?
C10A Ir1 C8B C9B 6.7(14) . . . . ?
O1 Ir1 C8B C9B 146.5(5) . . . . ?
O4 Ir1 C8B C9B -113.7(17) 11_666 . . . ?
C11B Ir1 C8B C9B -78.9(3) . . . . ?
N1 Ir1 C8B C9B 54.2(6) 3_765 . . . ?
C12A Ir1 C8B C9B -69.2(5) . . . . ?
C10B Ir1 C8B C9B -36.17(17) . . . . ?
C9A Ir1 C8B C9B -142.7(9) . . . . ?
C11A Ir1 C8B C12B 90.5(5) . . . . ?
C10A Ir1 C8B C12B 124.5(15) . . . . ?
O1 Ir1 C8B C12B -95.7(5) . . . . ?
O4 Ir1 C8B C12B 4.1(17) 11_666 . . . ?
C11B Ir1 C8B C12B 38.92(19) . . . . ?
N1 Ir1 C8B C12B 172.0(6) 3_765 . . . ?
C12A Ir1 C8B C12B 48.6(5) . . . . ?
C10B Ir1 C8B C12B 81.6(3) . . . . ?
C9B Ir1 C8B C12B 117.8(3) . . . . ?
C9A Ir1 C8B C12B -24.9(9) . . . . ?
C12B C8B C9B C10B 0.0 . . . . ?
Ir1 C8B C9B C10B 59.5(5) . . . . ?
C12B C8B C9B C13B -179.8(13) . . . . ?
Ir1 C8B C9B C13B -120.3(11) . . . . ?
C12B C8B C9B Ir1 -59.5(5) . . . . ?
C11A Ir1 C9B C8B 114.9(10) . . . . ?
C12B Ir1 C9B C8B 38.4(2) . . . . ?
C10A Ir1 C9B C8B -4.2(9) . . . . ?
O1 Ir1 C9B C8B -49.3(5) . . . . ?
O4 Ir1 C9B C8B 150.6(8) 11_666 . . . ?
C11B Ir1 C9B C8B 82.6(3) . . . . ?
N1 Ir1 C9B C8B -134.2(6) 3_765 . . . ?
C12A Ir1 C9B C8B 92.5(5) . . . . ?
C10B Ir1 C9B C8B 119.7(3) . . . . ?
C9A Ir1 C9B C8B 17.4(5) . . . . ?
C11A Ir1 C9B C10B -4.8(10) . . . . ?
C12B Ir1 C9B C10B -81.3(3) . . . . ?
C10A Ir1 C9B C10B -123.9(9) . . . . ?
O1 Ir1 C9B C10B -169.0(5) . . . . ?
O4 Ir1 C9B C10B 30.9(8) 11_666 . . . ?
C11B Ir1 C9B C10B -37.1(2) . . . . ?
N1 Ir1 C9B C10B 106.2(6) 3_765 . . . ?
C12A Ir1 C9B C10B -27.2(6) . . . . ?
C8B Ir1 C9B C10B -119.7(3) . . . . ?
C9A Ir1 C9B C10B -102.3(5) . . . . ?
C11A Ir1 C9B C13B -128(2) . . . . ?
C12B Ir1 C9B C13B 156(2) . . . . ?
C10A Ir1 C9B C13B 113(2) . . . . ?
O1 Ir1 C9B C13B 68.1(18) . . . . ?
O4 Ir1 C9B C13B -92.1(16) 11_666 . . . ?
C11B Ir1 C9B C13B -160(2) . . . . ?
N1 Ir1 C9B C13B -16.8(17) 3_765 . . . ?
C12A Ir1 C9B C13B -150(2) . . . . ?
C8B Ir1 C9B C13B 117(2) . . . . ?
C10B Ir1 C9B C13B -123(2) . . . . ?
C9A Ir1 C9B C13B 134.7(19) . . . . ?
C8B C9B C10B C11B 0.0 . . . . ?
C13B C9B C10B C11B 179.8(13) . . . . ?
Ir1 C9B C10B C11B 57.9(4) . . . . ?
C8B C9B C10B C14B 177.6(14) . . . . ?
C13B C9B C10B C14B -2.6(18) . . . . ?
Ir1 C9B C10B C14B -124.5(13) . . . . ?
C8B C9B C10B Ir1 -57.9(4) . . . . ?
C13B C9B C10B Ir1 121.9(12) . . . . ?
C11A Ir1 C10B C11B -111.7(16) . . . . ?
C12B Ir1 C10B C11B -38.8(2) . . . . ?
C10A Ir1 C10B C11B -94.9(5) . . . . ?
O4 Ir1 C10B C11B 78.8(6) 11_666 . . . ?
N1 Ir1 C10B C11B 161.9(6) 3_765 . . . ?
C12A Ir1 C10B C11B 9.1(9) . . . . ?
C8B Ir1 C10B C11B -82.7(3) . . . . ?
C9B Ir1 C10B C11B -119.3(2) . . . . ?
C9A Ir1 C10B C11B -57.5(4) . . . . ?
C11A Ir1 C10B C9B 7.6(16) . . . . ?
C12B Ir1 C10B C9B 80.5(3) . . . . ?
C10A Ir1 C10B C9B 24.4(5) . . . . ?
O4 Ir1 C10B C9B -161.9(6) 11_666 . . . ?
C11B Ir1 C10B C9B 119.3(2) . . . . ?
N1 Ir1 C10B C9B -78.8(6) 3_765 . . . ?
C12A Ir1 C10B C9B 128.4(9) . . . . ?
C8B Ir1 C10B C9B 36.6(2) . . . . ?
C9A Ir1 C10B C9B 61.8(4) . . . . ?
C11A Ir1 C10B C14B 119(3) . . . . ?
C12B Ir1 C10B C14B -168(2) . . . . ?
C10A Ir1 C10B C14B 136.1(19) . . . . ?
O4 Ir1 C10B C14B -50.1(17) 11_666 . . . ?
C11B Ir1 C10B C14B -129(2) . . . . ?
N1 Ir1 C10B C14B 32.9(17) 3_765 . . . ?
C12A Ir1 C10B C14B -120(2) . . . . ?
C8B Ir1 C10B C14B 148(2) . . . . ?
C9B Ir1 C10B C14B 112(2) . . . . ?
C9A Ir1 C10B C14B 173.5(19) . . . . ?
C9B C10B C11B C12B 0.0 . . . . ?
C14B C10B C11B C12B -177.0(17) . . . . ?
Ir1 C10B C11B C12B 60.5(4) . . . . ?
C9B C10B C11B C15B 178.3(14) . . . . ?
C14B C10B C11B C15B 1.3(18) . . . . ?
Ir1 C10B C11B C15B -121.2(12) . . . . ?
C9B C10B C11B Ir1 -60.5(4) . . . . ?
C14B C10B C11B Ir1 122.5(15) . . . . ?
C11A Ir1 C11B C10B 19.0(5) . . . . ?
C12B Ir1 C11B C10B 117.3(2) . . . . ?
C10A Ir1 C11B C10B 62.5(4) . . . . ?
O1 Ir1 C11B C10B 166.6(6) . . . . ?
O4 Ir1 C11B C10B -111.5(6) 11_666 . . . ?
N1 Ir1 C11B C10B -27.0(8) 3_765 . . . ?
C12A Ir1 C11B C10B -29(3) . . . . ?
C8B Ir1 C11B C10B 78.6(2) . . . . ?
C9B Ir1 C11B C10B 36.28(17) . . . . ?
C9A Ir1 C11B C10B 105.7(4) . . . . ?
C11A Ir1 C11B C12B -98.2(6) . . . . ?
C10A Ir1 C11B C12B -54.8(4) . . . . ?
O1 Ir1 C11B C12B 49.3(7) . . . . ?
O4 Ir1 C11B C12B 131.2(6) 11_666 . . . ?
N1 Ir1 C11B C12B -144.2(8) 3_765 . . . ?
C12A Ir1 C11B C12B -147(3) . . . . ?
C8B Ir1 C11B C12B -38.68(19) . . . . ?
C10B Ir1 C11B C12B -117.3(2) . . . . ?
C9B Ir1 C11B C12B -81.0(3) . . . . ?
C9A Ir1 C11B C12B -11.6(5) . . . . ?
C11A Ir1 C11B C15B 132.1(18) . . . . ?
C12B Ir1 C11B C15B -129.7(18) . . . . ?
C10A Ir1 C11B C15B 175.5(17) . . . . ?
O1 Ir1 C11B C15B -80.4(15) . . . . ?
O4 Ir1 C11B C15B 1.5(14) 11_666 . . . ?
N1 Ir1 C11B C15B 86.1(14) 3_765 . . . ?
C12A Ir1 C11B C15B 84(3) . . . . ?
C8B Ir1 C11B C15B -168.3(18) . . . . ?
C10B Ir1 C11B C15B 113.1(18) . . . . ?
C9B Ir1 C11B C15B 149.3(18) . . . . ?
C9A Ir1 C11B C15B -141.3(17) . . . . ?
C9B C8B C12B C11B 0.0 . . . . ?
Ir1 C8B C12B C11B -63.2(5) . . . . ?
C9B C8B C12B C16B 179.5(15) . . . . ?
Ir1 C8B C12B C16B 116.3(15) . . . . ?
C9B C8B C12B Ir1 63.2(5) . . . . ?
C10B C11B C12B C8B 0.0 . . . . ?
C15B C11B C12B C8B -178.0(18) . . . . ?
Ir1 C11B C12B C8B 63.9(4) . . . . ?
C10B C11B C12B C16B -179.6(13) . . . . ?
C15B C11B C12B C16B 2.4(19) . . . . ?
Ir1 C11B C12B C16B -115.7(12) . . . . ?
C10B C11B C12B Ir1 -63.9(4) . . . . ?
C15B C11B C12B Ir1 118.2(16) . . . . ?
C11A Ir1 C12B C8B -63.1(5) . . . . ?
C10A Ir1 C12B C8B -16.0(5) . . . . ?
O1 Ir1 C12B C8B 96.1(6) . . . . ?
O4 Ir1 C12B C8B -178.5(6) 11_666 . . . ?
C11B Ir1 C12B C8B -116.5(2) . . . . ?
N1 Ir1 C12B C8B -18.1(14) 3_765 . . . ?
C12A Ir1 C12B C8B -109.5(7) . . . . ?
C10B Ir1 C12B C8B -78.9(2) . . . . ?
C9B Ir1 C12B C8B -37.15(18) . . . . ?
C9A Ir1 C12B C8B 32.8(12) . . . . ?
C11A Ir1 C12B C11B 53.4(5) . . . . ?
C10A Ir1 C12B C11B 100.4(5) . . . . ?
O1 Ir1 C12B C11B -147.4(6) . . . . ?
O4 Ir1 C12B C11B -62.0(6) 11_666 . . . ?
N1 Ir1 C12B C11B 98.4(14) 3_765 . . . ?
C12A Ir1 C12B C11B 7.0(7) . . . . ?
C8B Ir1 C12B C11B 116.5(2) . . . . ?
C10B Ir1 C12B C11B 37.58(19) . . . . ?
C9B Ir1 C12B C11B 79.3(3) . . . . ?
C9A Ir1 C12B C11B 149.3(12) . . . . ?
C11A Ir1 C12B C16B 166.7(18) . . . . ?
C10A Ir1 C12B C16B -146.2(19) . . . . ?
O1 Ir1 C12B C16B -34.0(15) . . . . ?
O4 Ir1 C12B C16B 51.3(16) 11_666 . . . ?
C11B Ir1 C12B C16B 113.3(19) . . . . ?
N1 Ir1 C12B C16B -148.2(11) 3_765 . . . ?
C12A Ir1 C12B C16B 120.4(19) . . . . ?
C8B Ir1 C12B C16B -130.2(19) . . . . ?
C10B Ir1 C12B C16B 150.9(18) . . . . ?
C9B Ir1 C12B C16B -167.3(18) . . . . ?
C9A Ir1 C12B C16B -97(2) . . . . ?
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 -0.033 -0.026 -0.005 2015 448 ' '
2 0.333 0.667 0.167 102 27 ' '
3 0.000 0.000 0.500 101 27 ' '
4 0.667 0.333 0.833 102 27 ' '
