#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:09:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179914 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/09/7020937.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_7020937
loop_
_publ_author_name
'Inui, Yuji'
'Shiro, Motoo'
'Kusukawa, Takahiro'
'Fukuzumi, Shunichi'
'Kojima, Takahiko'
_publ_section_title
;
 A triangular prismatic hexanuclear iridium(iii) complex bridged by flavin
 analogues showing reversible redox processes.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2773
_journal_page_last               2778
_journal_paper_doi               10.1039/c2dt32535g
_journal_volume                  42
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C90 H99 Cl6 Ir6 N12 O9, 3(F6 P)'
_chemical_formula_sum            'C90 H99 Cl6 F18 Ir6 N12 O9 P3'
_chemical_formula_weight         3293.78
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      161
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     vecmap
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            6
_cell_length_a                   16.0783(6)
_cell_length_b                   16.0783(6)
_cell_length_c                   74.528(6)
_cell_measurement_reflns_used    29825
_cell_measurement_temperature    123
_cell_measurement_theta_max      39.94
_cell_measurement_theta_min      3.23
_cell_volume                     16685.2(16)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2000-2010)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976)'
_computing_publication_material  'CrystalStructure (Rigaku, 2000-2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'PATTY (Beurskens, 1994)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.051
_diffrn_measured_fraction_theta_max 1.047
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1684
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       60
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_number            31593
_diffrn_reflns_theta_full        39.95
_diffrn_reflns_theta_max         39.96
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.017
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.967
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             9396.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.010
_platon_squeeze_details
;
;
_refine_diff_density_max         3.390
_refine_diff_density_min         -0.760
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 1100 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.14(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2214
_refine_ls_number_restraints     198
_refine_ls_R_factor_gt           0.0965
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1361P)²+1691.4005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2415
_reflns_number_gt                2016
_reflns_number_total             2214
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            c2dt32535g.txt
_cod_data_source_block           Ir-2
_cod_original_cell_volume        16685.1(15)
_cod_original_sg_symbol_H-M      'R 3 c:H'
_cod_database_code               7020937
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -Y,+X-Y,+Z
3 -X+Y,-X,+Z
4 -X+Y,+Y,1/2+Z
5 +X,+X-Y,1/2+Z
6 -Y,-X,1/2+Z
7 2/3+X,1/3+Y,1/3+Z
8 2/3-Y,1/3+X-Y,1/3+Z
9 2/3-X+Y,1/3-X,1/3+Z
10 2/3-X+Y,1/3+Y,5/6+Z
11 2/3+X,1/3+X-Y,5/6+Z
12 2/3-Y,1/3-X,5/6+Z
13 1/3+X,2/3+Y,2/3+Z
14 1/3-Y,2/3+X-Y,2/3+Z
15 1/3-X+Y,2/3-X,2/3+Z
16 1/3-X+Y,2/3+Y,1/6+Z
17 1/3+X,2/3+X-Y,1/6+Z
18 1/3-Y,2/3-X,1/6+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
Ir1 Ir 0.56495(17) 0.95342(15) 0.90372(7) 0.0933(11) Uani 1.0 18 d .
Ir2 Ir 0.26115(19) 0.82176(18) 0.95819(8) 0.1018(12) Uani 1.0 18 d .
O3 O 0.247(2) 0.683(2) 0.9602(4) 0.074(9) Uani 1.0 18 d U
C1 C 0.6873(19) 1.0653(19) 0.9185(3) 0.109(10) Uiso 1.0 18 d GU
C2 C 0.6485(18) 1.1107(18) 0.9083(3) 0.109(10) Uiso 1.0 18 d GU
C3 C 0.6588(18) 1.0951(18) 0.8901(3) 0.106(9) Uiso 1.0 18 d GU
C4 C 0.7040(18) 1.0402(18) 0.8891(3) 0.103(9) Uiso 1.0 18 d GU
C5 C 0.7217(19) 1.0217(19) 0.9066(3) 0.109(9) Uiso 1.0 18 d GU
C6 C 0.692(3) 1.064(3) 0.9391(3) 0.113(12) Uiso 1.0 18 d GU
H6A H 0.7224 1.0269 0.9428 0.1350 Uiso 1.0 18 calc R
H6B H 0.6263 1.0333 0.9440 0.1350 Uiso 1.0 18 calc R
H6C H 0.7289 1.1295 0.9436 0.1350 Uiso 1.0 18 calc R
C7 C 0.602(3) 1.168(3) 0.9157(4) 0.119(12) Uiso 1.0 18 d GU
H7A H 0.6044 1.1676 0.9288 0.1423 Uiso 1.0 18 calc R
H7B H 0.5356 1.1378 0.9116 0.1423 Uiso 1.0 18 calc R
H7C H 0.6382 1.2340 0.9113 0.1423 Uiso 1.0 18 calc R
C8 C 0.626(3) 1.132(3) 0.8740(4) 0.109(12) Uiso 1.0 18 d GU
H8A H 0.6419 1.1112 0.8629 0.1303 Uiso 1.0 18 calc R
H8B H 0.6592 1.2024 0.8744 0.1303 Uiso 1.0 18 calc R
H8C H 0.5566 1.1063 0.8747 0.1303 Uiso 1.0 18 calc R
C9 C 0.730(3) 1.006(3) 0.8718(4) 0.105(12) Uiso 1.0 18 d GU
H9A H 0.7097 1.0287 0.8614 0.1254 Uiso 1.0 18 calc R
H9B H 0.6969 0.9357 0.8717 0.1254 Uiso 1.0 18 calc R
H9C H 0.7995 1.0319 0.8713 0.1254 Uiso 1.0 18 calc R
C10 C 0.770(3) 0.964(3) 0.9120(4) 0.112(12) Uiso 1.0 18 d GU
H10A H 0.7739 0.9616 0.9251 0.1345 Uiso 1.0 18 calc R
H10B H 0.8354 0.9943 0.9070 0.1345 Uiso 1.0 18 calc R
H10C H 0.7328 0.8981 0.9073 0.1345 Uiso 1.0 18 calc R
N1 N 0.426(3) 0.881(3) 0.8907(3) 0.081(6) Uani 1.0 18 d DU
N4 N 0.235(3) 0.755(3) 0.8800(3) 0.090(7) Uani 1.0 18 d DU
C11 C 0.3540(19) 0.832(3) 0.9026(4) 0.080(6) Uani 1.0 18 d GDU
C12 C 0.3726(16) 0.8655(17) 0.9202(5) 0.080(6) Uani 1.0 18 d GU
N2 N 0.298(3) 0.8310(19) 0.9326(3) 0.080(6) Uani 1.0 18 d GU
C13 C 0.2055(19) 0.763(2) 0.9275(4) 0.087(7) Uani 1.0 18 d GU
N3 N 0.1870(16) 0.7302(18) 0.9099(5) 0.084(7) Uani 1.0 18 d GU
C14 C 0.261(3) 0.765(3) 0.8974(3) 0.082(6) Uani 1.0 18 d GDU
O1 O 0.458(3) 0.917(2) 0.9241(5) 0.088(7) Uani 1.0 18 d U
O2 O 0.149(3) 0.738(3) 0.9378(5) 0.096(7) Uani 1.0 18 d U
C15 C 0.304(2) 0.803(3) 0.8677(4) 0.093(7) Uani 1.0 18 d GDU
C16 C 0.2843(14) 0.786(3) 0.8495(5) 0.098(8) Uani 1.0 18 d GU
H16 H 0.2206 0.7423 0.8456 0.1171 Uiso 1.0 18 d .
C17 C 0.357(3) 0.831(3) 0.8369(4) 0.099(8) Uani 1.0 18 d GDU
C18 C 0.4505(19) 0.895(3) 0.8426(5) 0.103(8) Uani 1.0 18 d GDU
C19 C 0.4706(15) 0.912(3) 0.8608(5) 0.096(8) Uani 1.0 18 d GU
H19 H 0.5343 0.9557 0.8646 0.1148 Uiso 1.0 18 d .
C20 C 0.398(3) 0.867(3) 0.8733(4) 0.090(7) Uani 1.0 18 d GDU
Cl1 Cl 0.3300(15) 0.820(2) 0.8132(3) 0.189(10) Uani 1.0 18 d DU
Cl2 Cl 0.5499(14) 0.9643(15) 0.8275(3) 0.184(10) Uani 1.0 18 d DU
C21 C 0.235(3) 0.928(3) 0.9672(4) 0.165(12) Uiso 1.0 18 d GU
C22 C 0.334(3) 0.965(3) 0.9651(4) 0.167(12) Uiso 1.0 18 d GU
C23 C 0.362(3) 0.915(3) 0.9765(4) 0.170(12) Uiso 1.0 18 d GU
C24 C 0.280(3) 0.846(3) 0.9856(4) 0.162(12) Uiso 1.0 18 d GU
C25 C 0.202(3) 0.854(3) 0.9799(4) 0.166(12) Uiso 1.0 18 d GU
C26 C 0.173(3) 0.962(3) 0.9573(6) 0.170(15) Uiso 1.0 18 d GU
H26A H 0.1063 0.9235 0.9612 0.2036 Uiso 1.0 18 d .
H26B H 0.1771 0.9541 0.9443 0.2036 Uiso 1.0 18 d .
H26C H 0.1970 1.0297 0.9600 0.2036 Uiso 1.0 18 d .
C27 C 0.400(3) 1.048(3) 0.9525(6) 0.170(15) Uiso 1.0 18 d GU
H27A H 0.3624 1.0711 0.9460 0.2042 Uiso 1.0 18 d .
H27B H 0.4302 1.0252 0.9438 0.2042 Uiso 1.0 18 d .
H27C H 0.4501 1.1008 0.9595 0.2042 Uiso 1.0 18 d .
C28 C 0.465(3) 0.932(4) 0.9786(6) 0.178(15) Uiso 1.0 18 d GU
H28A H 0.4644 0.8863 0.9874 0.2134 Uiso 1.0 18 d .
H28B H 0.5072 0.9975 0.9827 0.2134 Uiso 1.0 18 d .
H28C H 0.4873 0.9219 0.9670 0.2134 Uiso 1.0 18 d .
C29 C 0.277(4) 0.773(3) 0.9995(6) 0.163(15) Uiso 1.0 18 d GU
H29A H 0.3421 0.7829 1.0011 0.1952 Uiso 1.0 18 d .
H29B H 0.2341 0.7078 0.9953 0.1952 Uiso 1.0 18 d .
H29C H 0.2541 0.7835 1.0110 0.1952 Uiso 1.0 18 d .
C30 C 0.097(3) 0.792(3) 0.9863(6) 0.173(15) Uiso 1.0 18 d GU
H30A H 0.0566 0.8125 0.9802 0.2071 Uiso 1.0 18 d .
H30B H 0.0944 0.8001 0.9993 0.2071 Uiso 1.0 18 d .
H30C H 0.0744 0.7244 0.9836 0.2071 Uiso 1.0 18 d .
P1 P 0.3061(15) 1.0438(13) 0.8941(3) 0.186(7) Uiso 1.0 18 d GU
F1 F 0.346(3) 1.1181(17) 0.9092(4) 0.178(10) Uiso 1.0 18 d GU
F2 F 0.2122(17) 1.046(3) 0.8946(4) 0.190(10) Uiso 1.0 18 d GU
F3 F 0.347(3) 1.1247(17) 0.8802(4) 0.193(10) Uiso 1.0 18 d GU
F4 F 0.3999(18) 1.041(3) 0.8937(4) 0.199(11) Uiso 1.0 18 d GU
F5 F 0.266(3) 0.9629(17) 0.9080(4) 0.183(11) Uiso 1.0 18 d GU
F6 F 0.266(3) 0.9695(18) 0.8790(3) 0.187(10) Uiso 1.0 18 d GU
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0727 0.0534
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -4.7710 6.5667
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.2955 0.4335
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Ir1 N1 72.5(11) yes . .
O1 Ir1 N3 82.7(13) yes . 3_565
O1 Ir1 C1 97.9(11) yes . .
O1 Ir1 C2 98.6(11) yes . .
O1 Ir1 C3 129.6(12) yes . .
O1 Ir1 C4 158.3(10) yes . .
O1 Ir1 C5 128.9(12) yes . .
N1 Ir1 N3 87.1(14) yes . 3_565
N1 Ir1 C1 158.5(15) yes . .
N1 Ir1 C2 123.7(14) yes . .
N1 Ir1 C3 109.4(11) yes . .
N1 Ir1 C4 123.9(9) yes . .
N1 Ir1 C5 158.4(10) yes . .
N3 Ir1 C1 111.2(13) yes 3_565 .
N3 Ir1 C2 148.3(12) yes 3_565 .
N3 Ir1 C3 146.4(13) yes 3_565 .
N3 Ir1 C4 110.2(13) yes 3_565 .
N3 Ir1 C5 92.7(12) yes 3_565 .
C1 Ir1 C2 37.1(12) yes . .
C1 Ir1 C3 61.4(9) yes . .
C1 Ir1 C4 61.6(8) yes . .
C1 Ir1 C5 37.3(12) yes . .
C2 Ir1 C3 36.5(9) yes . .
C2 Ir1 C4 61.1(11) yes . .
C2 Ir1 C5 61.7(12) yes . .
C3 Ir1 C4 36.4(13) yes . .
C3 Ir1 C5 61.2(11) yes . .
C4 Ir1 C5 36.8(9) yes . .
O2 Ir2 O3 77.2(14) yes . .
O2 Ir2 N2 60.6(12) yes . .
O2 Ir2 C13 26.4(11) yes . .
O2 Ir2 C21 106.7(15) yes . .
O2 Ir2 C22 133.1(15) yes . .
O2 Ir2 C23 172.5(17) yes . .
O2 Ir2 C24 141.9(13) yes . .
O2 Ir2 C25 110.6(14) yes . .
O3 Ir2 N2 91.0(13) yes . .
O3 Ir2 C13 80.6(12) yes . .
O3 Ir2 C21 152.0(12) yes . .
O3 Ir2 C22 149.2(14) yes . .
O3 Ir2 C23 110.2(15) yes . .
O3 Ir2 C24 93.0(14) yes . .
O3 Ir2 C25 112.6(13) yes . .
N2 Ir2 C13 34.3(10) yes . .
N2 Ir2 C21 115.4(14) yes . .
N2 Ir2 C22 100.0(11) yes . .
N2 Ir2 C23 118.7(11) yes . .
N2 Ir2 C24 157.4(13) yes . .
N2 Ir2 C25 153.2(16) yes . .
C13 Ir2 C21 115.5(13) yes . .
C13 Ir2 C22 123.5(11) yes . .
C13 Ir2 C23 152.7(10) yes . .
C13 Ir2 C24 167.7(10) yes . .
C13 Ir2 C25 134.0(13) yes . .
C21 Ir2 C22 39.7(14) yes . .
C21 Ir2 C23 66.5(16) yes . .
C21 Ir2 C24 66.5(15) yes . .
C21 Ir2 C25 39.7(13) yes . .
C22 Ir2 C23 39.6(16) yes . .
C22 Ir2 C24 66.4(12) yes . .
C22 Ir2 C25 66.5(12) yes . .
C23 Ir2 C24 39.5(11) yes . .
C23 Ir2 C25 66.4(13) yes . .
C24 Ir2 C25 39.5(16) yes . .
Ir1 O1 C12 119(3) yes . .
Ir2 O2 C13 89(3) yes . .
Ir1 N1 C11 111.7(17) yes . .
Ir1 N1 C20 133(3) yes . .
C11 N1 C20 115(3) yes . .
Ir2 N2 C12 147(3) yes . .
Ir2 N2 C13 92.3(19) yes . .
C12 N2 C13 120.0 yes . .
Ir1 N3 C13 118.1(18) yes 2_665 .
Ir1 N3 C14 121(2) yes 2_665 .
C13 N3 C14 120.0 yes . .
C14 N4 C15 118(3) yes . .
Ir1 C1 C2 72.7(13) yes . .
Ir1 C1 C5 71.9(14) yes . .
Ir1 C1 C6 121.2(17) yes . .
C2 C1 C5 108.0 yes . .
C2 C1 C6 126.0 yes . .
C5 C1 C6 126.0 yes . .
Ir1 C2 C1 70.2(15) yes . .
Ir1 C2 C3 73.0(14) yes . .
Ir1 C2 C7 122.4(17) yes . .
C1 C2 C3 108.0 yes . .
C1 C2 C7 126.0 yes . .
C3 C2 C7 126.0 yes . .
Ir1 C3 C2 70.5(13) yes . .
Ir1 C3 C4 71.4(14) yes . .
Ir1 C3 C8 123.8(17) yes . .
C2 C3 C4 108.0 yes . .
C2 C3 C8 126.0 yes . .
C4 C3 C8 126.0 yes . .
Ir1 C4 C3 72.2(14) yes . .
Ir1 C4 C5 70.1(14) yes . .
Ir1 C4 C9 123.3(17) yes . .
C3 C4 C5 108.0 yes . .
C3 C4 C9 126.0 yes . .
C5 C4 C9 126.0 yes . .
Ir1 C5 C1 70.8(16) yes . .
Ir1 C5 C4 73.2(16) yes . .
Ir1 C5 C10 121.7(18) yes . .
C1 C5 C4 108.0 yes . .
C1 C5 C10 126.0 yes . .
C4 C5 C10 126.0 yes . .
N1 C11 C12 116(2) yes . .
N1 C11 C14 123(3) yes . .
C12 C11 C14 120.0 yes . .
O1 C12 N2 124(4) yes . .
O1 C12 C11 116(3) yes . .
N2 C12 C11 120.0 yes . .
Ir2 C13 O2 64(3) yes . .
Ir2 C13 N2 53.4(14) yes . .
Ir2 C13 N3 171(3) yes . .
O2 C13 N2 118(3) yes . .
O2 C13 N3 122(3) yes . .
N2 C13 N3 120.0 yes . .
N3 C14 N4 116(3) yes . .
N3 C14 C11 120.0 yes . .
N4 C14 C11 120(3) yes . .
N4 C15 C16 120(3) yes . .
N4 C15 C20 120(3) yes . .
C16 C15 C20 120.0 yes . .
C15 C16 C17 120.0 yes . .
Cl1 C17 C16 120(3) yes . .
Cl1 C17 C18 119(3) yes . .
C16 C17 C18 120.0 yes . .
Cl2 C18 C17 124(3) yes . .
Cl2 C18 C19 115.8(18) yes . .
C17 C18 C19 120.0 yes . .
C18 C19 C20 120.0 yes . .
N1 C20 C15 124(3) yes . .
N1 C20 C19 116(3) yes . .
C15 C20 C19 120.0 yes . .
Ir2 C21 C22 70(3) yes . .
Ir2 C21 C25 70(3) yes . .
Ir2 C21 C26 125(3) yes . .
C22 C21 C25 108.0 yes . .
C22 C21 C26 126.0 yes . .
C25 C21 C26 126.0 yes . .
Ir2 C22 C21 70.1(19) yes . .
Ir2 C22 C23 70.4(19) yes . .
Ir2 C22 C27 125(3) yes . .
C21 C22 C23 108.0 yes . .
C21 C22 C27 126.0 yes . .
C23 C22 C27 126.0 yes . .
Ir2 C23 C22 70.0(17) yes . .
Ir2 C23 C24 70.3(17) yes . .
Ir2 C23 C28 125(3) yes . .
C22 C23 C24 108.0 yes . .
C22 C23 C28 126.0 yes . .
C24 C23 C28 126.0 yes . .
Ir2 C24 C23 70.2(18) yes . .
Ir2 C24 C25 70.0(19) yes . .
Ir2 C24 C29 125(3) yes . .
C23 C24 C25 108.0 yes . .
C23 C24 C29 126.0 yes . .
C25 C24 C29 126.0 yes . .
Ir2 C25 C21 70(2) yes . .
Ir2 C25 C24 70(2) yes . .
Ir2 C25 C30 125(3) yes . .
C21 C25 C24 108.0 yes . .
C21 C25 C30 126.0 yes . .
C24 C25 C30 126.0 yes . .
F1 P1 F2 90.0 yes . .
F1 P1 F3 90.0 yes . .
F1 P1 F4 90.0 yes . .
F1 P1 F5 90.0 yes . .
F1 P1 F6 180.0 yes . .
F2 P1 F3 90.0 yes . .
F2 P1 F4 180.0 yes . .
F2 P1 F5 90.0 yes . .
F2 P1 F6 90.0 yes . .
F3 P1 F4 90.0 yes . .
F3 P1 F5 180.0 yes . .
F3 P1 F6 90.0 yes . .
F4 P1 F5 90.0 yes . .
F4 P1 F6 90.0 yes . .
F5 P1 F6 90.0 yes . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Ir1 O1 2.14(4) yes .
Ir1 N1 2.17(3) yes .
Ir1 N3 2.16(2) yes 3_565
Ir1 C1 2.19(3) yes .
Ir1 C2 2.22(3) yes .
Ir1 C3 2.25(3) yes .
Ir1 C4 2.24(3) yes .
Ir1 C5 2.20(3) yes .
Ir2 O2 2.22(4) yes .
Ir2 O3 2.13(4) yes .
Ir2 N2 1.98(3) yes .
Ir2 C13 2.46(3) yes .
Ir2 C21 2.06(5) yes .
Ir2 C22 2.06(3) yes .
Ir2 C23 2.07(3) yes .
Ir2 C24 2.07(3) yes .
Ir2 C25 2.07(4) yes .
O1 C12 1.23(4) yes .
O2 C13 1.10(5) yes .
C1 C2 1.40 yes .
C1 C5 1.40 yes .
C1 C6 1.54 yes .
C2 C3 1.40 yes .
C2 C7 1.54 yes .
C3 C4 1.40 yes .
C3 C8 1.54 yes .
C4 C5 1.40 yes .
C4 C9 1.54 yes .
C5 C10 1.54 yes .
C11 C12 1.39 yes .
C11 C14 1.39 yes .
N2 C12 1.39 yes .
N2 C13 1.39 yes .
N3 C13 1.39 yes .
N3 C14 1.39 yes .
N1 C11 1.35(4) yes .
N1 C20 1.35(4) yes .
N4 C14 1.35(4) yes .
N4 C15 1.35(4) yes .
C15 C16 1.39 yes .
C15 C20 1.39 yes .
C16 C17 1.39 yes .
C17 C18 1.39 yes .
C18 C19 1.39 yes .
C19 C20 1.39 yes .
Cl1 C17 1.81(3) yes .
Cl2 C18 1.81(4) yes .
C21 C22 1.40 yes .
C21 C25 1.40 yes .
C21 C26 1.54 yes .
C22 C23 1.40 yes .
C22 C27 1.54 yes .
C23 C24 1.40 yes .
C23 C28 1.54 yes .
C24 C25 1.40 yes .
C24 C29 1.54 yes .
C25 C30 1.54 yes .
P1 F1 1.53 yes .
P1 F2 1.53 yes .
P1 F3 1.53 yes .
P1 F4 1.53 yes .
P1 F5 1.53 yes .
P1 F6 1.53 yes .
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 0.000 0.000 -0.046 273 95 ' '
2 0.000 0.000 0.115 32 5 ' '
3 0.000 0.000 0.255 7 6 ' '
4 0.000 0.000 0.454 273 95 ' '
5 0.000 0.000 0.615 32 5 ' '
6 0.000 0.000 0.755 7 6 ' '
7 0.333 0.667 0.120 273 95 ' '
8 0.333 0.667 0.620 273 95 ' '
9 0.333 0.667 0.282 32 5 ' '
10 0.333 0.667 0.782 32 5 ' '
11 0.333 0.667 0.422 7 6 ' '
12 0.333 0.667 0.922 7 6 ' '
13 0.667 0.333 0.287 272 95 ' '
14 0.667 0.333 0.787 272 95 ' '
15 0.667 0.333 0.448 32 5 ' '
16 0.667 0.333 0.948 32 5 ' '
17 0.667 0.333 0.089 7 6 ' '
18 0.667 0.333 0.589 7 6 ' '
