#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:41:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179858 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/54/7015440.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_7015440
loop_
_publ_author_name
'Lian, Ping'
'Wei, Huibo'
'Zheng, Chen'
'Nie, Yifan'
'Bian, Jiang'
'Bian, Zuqiang'
'Huang, Chunhui'
_publ_section_title
;
 Synthesis, characteristics and photoluminescent properties of novel
 Ir-Eu heteronuclear complexes containing 2-carboxyl-pyrimidine as a
 bridging ligand.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5476
_journal_page_last               5482
_journal_paper_doi               10.1039/c0dt01592j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C27 H15 F4 Ir N4 O2'
_chemical_formula_sum            'C27 H15 F4 Ir N4 O2'
_chemical_formula_weight         695.63
_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                 104.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.839(3)
_cell_length_b                   12.784(3)
_cell_length_c                   15.651(3)
_cell_measurement_reflns_used    10828
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.3
_cell_volume                     3065.1(12)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            27470
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.407
_exptl_absorpt_correction_T_max  0.4727
_exptl_absorpt_correction_T_min  0.2999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.829
_refine_diff_density_min         -2.318
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       0.00163(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         7274
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0420
_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)+(0.0410P)²+9.4382P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                6220
_reflns_number_total             7274
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01592j.txt
_cod_data_source_block           sa
_cod_original_cell_volume        3065.1(11)
_cod_database_code               7015440
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 0.288231(13) 0.630446(16) 0.250344(14) 0.01753(9) Uani 1 1 d . . .
F1 F 0.5947(2) 0.5048(3) 0.4388(3) 0.0444(10) Uani 1 1 d . . .
F2 F 0.3806(3) 0.2434(3) 0.3754(3) 0.0593(13) Uani 1 1 d . . .
F3 F 0.2127(3) 0.4354(3) -0.0566(3) 0.0463(11) Uani 1 1 d . . .
F4 F 0.4766(3) 0.6154(3) 0.0064(3) 0.0477(12) Uani 1 1 d . . .
N1 N 0.3988(3) 0.7155(4) 0.2965(3) 0.0199(10) Uani 1 1 d . . .
N2 N 0.1834(3) 0.5384(4) 0.1949(3) 0.0233(10) Uani 1 1 d . . .
N3 N 0.2422(3) 0.6777(4) 0.3616(3) 0.0217(10) Uani 1 1 d . . .
N4 N 0.1527(3) 0.8027(4) 0.4077(3) 0.0267(11) Uani 1 1 d . . .
O1 O 0.2074(3) 0.7652(3) 0.2010(3) 0.0240(9) Uani 1 1 d . . .
O2 O 0.1258(3) 0.8892(4) 0.2398(3) 0.0372(11) Uani 1 1 d . . .
C1 C 0.3675(4) 0.5158(4) 0.3115(4) 0.0219(12) Uani 1 1 d . . .
C2 C 0.4529(4) 0.5491(5) 0.3527(4) 0.0264(13) Uani 1 1 d . . .
C3 C 0.5114(4) 0.4762(5) 0.4001(4) 0.0312(14) Uani 1 1 d . . .
C4 C 0.4897(5) 0.3721(6) 0.4081(5) 0.0409(18) Uani 1 1 d . . .
H4 H 0.5308 0.3233 0.4404 0.049 Uiso 1 1 calc R . .
C5 C 0.4053(5) 0.3434(5) 0.3667(4) 0.0377(16) Uani 1 1 d . . .
C6 C 0.3439(4) 0.4122(5) 0.3175(4) 0.0278(13) Uani 1 1 d . . .
H6 H 0.2869 0.3887 0.2886 0.033 Uiso 1 1 calc R . .
C7 C 0.4711(4) 0.6601(5) 0.3434(4) 0.0244(12) Uani 1 1 d . . .
C8 C 0.5500(4) 0.7129(6) 0.3718(4) 0.0366(16) Uani 1 1 d . . .
H8 H 0.6006 0.6767 0.4038 0.044 Uiso 1 1 calc R . .
C9 C 0.5548(5) 0.8189(6) 0.3534(5) 0.0411(18) Uani 1 1 d . . .
H9 H 0.6087 0.8550 0.3733 0.049 Uiso 1 1 calc R . .
C10 C 0.4835(5) 0.8707(5) 0.3074(4) 0.0333(16) Uani 1 1 d . . .
H10 H 0.4869 0.9425 0.2931 0.040 Uiso 1 1 calc R . .
C11 C 0.4062(4) 0.8175(5) 0.2816(4) 0.0279(13) Uani 1 1 d . . .
H11 H 0.3555 0.8550 0.2517 0.034 Uiso 1 1 calc R . .
C12 C 0.3191(4) 0.5908(4) 0.1368(4) 0.0212(11) Uani 1 1 d . . .
C13 C 0.2564(4) 0.5283(5) 0.0804(4) 0.0260(13) Uani 1 1 d . . .
C14 C 0.2710(4) 0.4973(5) -0.0009(4) 0.0321(14) Uani 1 1 d . . .
C15 C 0.3448(4) 0.5254(5) -0.0263(4) 0.0329(15) Uani 1 1 d . . .
H15 H 0.3545 0.5038 -0.0812 0.040 Uiso 1 1 calc R . .
C16 C 0.4029(4) 0.5857(5) 0.0315(4) 0.0321(14) Uani 1 1 d . . .
C17 C 0.3934(4) 0.6185(4) 0.1111(4) 0.0246(13) Uani 1 1 d . . .
H17 H 0.4373 0.6600 0.1487 0.029 Uiso 1 1 calc R . .
C18 C 0.1787(4) 0.4999(5) 0.1114(4) 0.0230(12) Uani 1 1 d . . .
C19 C 0.1069(4) 0.4443(5) 0.0669(5) 0.0367(16) Uani 1 1 d . . .
H19 H 0.1043 0.4181 0.0095 0.044 Uiso 1 1 calc R . .
C20 C 0.0391(4) 0.4261(6) 0.1042(5) 0.0451(18) Uani 1 1 d . . .
H20 H -0.0108 0.3882 0.0728 0.054 Uiso 1 1 calc R . .
C21 C 0.0439(5) 0.4637(6) 0.1885(5) 0.0457(19) Uani 1 1 d . . .
H21 H -0.0020 0.4510 0.2161 0.055 Uiso 1 1 calc R . .
C22 C 0.1156(4) 0.5189(5) 0.2306(4) 0.0322(14) Uani 1 1 d . . .
H22 H 0.1184 0.5451 0.2880 0.039 Uiso 1 1 calc R . .
C23 C 0.1721(4) 0.8111(5) 0.2556(4) 0.0246(12) Uani 1 1 d . . .
C24 C 0.1892(4) 0.7626(4) 0.3478(4) 0.0208(11) Uani 1 1 d . . .
C25 C 0.2605(4) 0.6318(5) 0.4413(4) 0.0279(14) Uani 1 1 d . . .
H25 H 0.2973 0.5721 0.4524 0.033 Uiso 1 1 calc R . .
C26 C 0.2261(4) 0.6708(5) 0.5070(4) 0.0314(14) Uani 1 1 d . . .
H26 H 0.2398 0.6406 0.5644 0.038 Uiso 1 1 calc R . .
C27 C 0.1715(4) 0.7546(5) 0.4866(4) 0.0296(14) Uani 1 1 d . . .
H27 H 0.1453 0.7805 0.5306 0.036 Uiso 1 1 calc R . .
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
C1 Ir1 C12 88.6(2) . . ?
C1 Ir1 N1 81.0(2) . . ?
C12 Ir1 N1 93.9(2) . . ?
C1 Ir1 N2 97.2(2) . . ?
C12 Ir1 N2 80.4(2) . . ?
N1 Ir1 N2 174.09(18) . . ?
C1 Ir1 N3 96.9(2) . . ?
C12 Ir1 N3 173.8(2) . . ?
N1 Ir1 N3 90.05(18) . . ?
N2 Ir1 N3 95.75(18) . . ?
C1 Ir1 O1 172.38(19) . . ?
C12 Ir1 O1 97.92(18) . . ?
N1 Ir1 O1 94.53(17) . . ?
N2 Ir1 O1 87.91(18) . . ?
N3 Ir1 O1 76.90(16) . . ?
C11 N1 C7 119.5(5) . . ?
C11 N1 Ir1 124.5(4) . . ?
C7 N1 Ir1 115.9(4) . . ?
C22 N2 C18 117.9(5) . . ?
C22 N2 Ir1 125.1(4) . . ?
C18 N2 Ir1 116.7(3) . . ?
C25 N3 C24 118.5(5) . . ?
C25 N3 Ir1 126.6(4) . . ?
C24 N3 Ir1 115.0(3) . . ?
C24 N4 C27 116.1(5) . . ?
C23 O1 Ir1 116.5(3) . . ?
C6 C1 C2 120.1(5) . . ?
C6 C1 Ir1 125.7(4) . . ?
C2 C1 Ir1 114.2(4) . . ?
C3 C2 C1 118.4(6) . . ?
C3 C2 C7 125.6(6) . . ?
C1 C2 C7 116.0(5) . . ?
F1 C3 C4 117.0(6) . . ?
F1 C3 C2 120.0(6) . . ?
C4 C3 C2 123.0(6) . . ?
C5 C4 C3 116.5(6) . . ?
C5 C4 H4 121.8 . . ?
C3 C4 H4 121.8 . . ?
F2 C5 C4 118.3(6) . . ?
F2 C5 C6 118.3(6) . . ?
C4 C5 C6 123.4(7) . . ?
C1 C6 C5 118.7(6) . . ?
C1 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
N1 C7 C8 118.4(6) . . ?
N1 C7 C2 112.9(5) . . ?
C8 C7 C2 128.6(6) . . ?
C7 C8 C9 119.9(6) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.4(6) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 118.6(6) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
N1 C11 C10 123.1(6) . . ?
N1 C11 H11 118.5 . . ?
C10 C11 H11 118.5 . . ?
C17 C12 C13 118.9(5) . . ?
C17 C12 Ir1 127.1(4) . . ?
C13 C12 Ir1 113.9(4) . . ?
C12 C13 C14 118.5(5) . . ?
C12 C13 C18 116.8(5) . . ?
C14 C13 C18 124.7(6) . . ?
F3 C14 C15 117.2(6) . . ?
F3 C14 C13 120.4(5) . . ?
C15 C14 C13 122.4(6) . . ?
C16 C15 C14 116.0(6) . . ?
C16 C15 H15 122.0 . . ?
C14 C15 H15 122.0 . . ?
C15 C16 C17 125.0(6) . . ?
C15 C16 F4 116.6(5) . . ?
C17 C16 F4 118.4(6) . . ?
C16 C17 C12 119.2(6) . . ?
C16 C17 H17 120.4 . . ?
C12 C17 H17 120.4 . . ?
C19 C18 N2 120.1(5) . . ?
C19 C18 C13 127.9(6) . . ?
N2 C18 C13 112.0(5) . . ?
C20 C19 C18 120.8(6) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C19 C20 C21 119.2(7) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C22 C21 C20 118.6(6) . . ?
C22 C21 H21 120.7 . . ?
C20 C21 H21 120.7 . . ?
N2 C22 C21 123.3(6) . . ?
N2 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
O2 C23 O1 125.5(5) . . ?
O2 C23 C24 118.3(5) . . ?
O1 C23 C24 116.2(5) . . ?
N4 C24 N3 124.2(5) . . ?
N4 C24 C23 120.4(5) . . ?
N3 C24 C23 115.4(4) . . ?
N3 C25 C26 120.3(5) . . ?
N3 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 117.3(6) . . ?
C27 C26 H26 121.4 . . ?
C25 C26 H26 121.4 . . ?
N4 C27 C26 123.7(5) . . ?
N4 C27 H27 118.2 . . ?
C26 C27 H27 118.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C1 2.007(6) . ?
Ir1 C12 2.024(5) . ?
Ir1 N1 2.031(4) . ?
Ir1 N2 2.041(5) . ?
Ir1 N3 2.139(4) . ?
Ir1 O1 2.168(4) . ?
F1 C3 1.355(7) . ?
F2 C5 1.353(8) . ?
F3 C14 1.353(7) . ?
F4 C16 1.376(7) . ?
N1 C11 1.336(7) . ?
N1 C7 1.388(7) . ?
N2 C22 1.354(7) . ?
N2 C18 1.380(7) . ?
N3 C25 1.342(7) . ?
N3 C24 1.355(7) . ?
N4 C24 1.323(7) . ?
N4 C27 1.343(8) . ?
O1 C23 1.278(7) . ?
O2 C23 1.226(7) . ?
C1 C6 1.386(8) . ?
C1 C2 1.409(8) . ?
C2 C3 1.388(8) . ?
C2 C7 1.463(9) . ?
C3 C4 1.388(9) . ?
C4 C5 1.379(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(8) . ?
C8 C9 1.391(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.349(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.369(8) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.384(7) . ?
C12 C13 1.399(8) . ?
C13 C14 1.407(8) . ?
C13 C18 1.478(7) . ?
C14 C15 1.375(8) . ?
C15 C16 1.355(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.360(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.372(8) . ?
C19 C20 1.366(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.357(9) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.531(8) . ?
C25 C26 1.374(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.363(9) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
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
C1 Ir1 N1 C11 178.0(5) . . . . ?
C12 Ir1 N1 C11 90.1(5) . . . . ?
N2 Ir1 N1 C11 106.0(18) . . . . ?
N3 Ir1 N1 C11 -85.1(4) . . . . ?
O1 Ir1 N1 C11 -8.2(4) . . . . ?
C1 Ir1 N1 C7 0.7(4) . . . . ?
C12 Ir1 N1 C7 -87.2(4) . . . . ?
N2 Ir1 N1 C7 -71.3(19) . . . . ?
N3 Ir1 N1 C7 97.6(4) . . . . ?
O1 Ir1 N1 C7 174.5(4) . . . . ?
C1 Ir1 N2 C22 94.4(5) . . . . ?
C12 Ir1 N2 C22 -178.3(5) . . . . ?
N1 Ir1 N2 C22 165.6(16) . . . . ?
N3 Ir1 N2 C22 -3.3(5) . . . . ?
O1 Ir1 N2 C22 -79.9(5) . . . . ?
C1 Ir1 N2 C18 -90.7(4) . . . . ?
C12 Ir1 N2 C18 -3.4(4) . . . . ?
N1 Ir1 N2 C18 -20(2) . . . . ?
N3 Ir1 N2 C18 171.6(4) . . . . ?
O1 Ir1 N2 C18 95.0(4) . . . . ?
C1 Ir1 N3 C25 -4.8(5) . . . . ?
C12 Ir1 N3 C25 145.3(17) . . . . ?
N1 Ir1 N3 C25 -85.7(5) . . . . ?
N2 Ir1 N3 C25 93.1(5) . . . . ?
O1 Ir1 N3 C25 179.6(5) . . . . ?
C1 Ir1 N3 C24 175.4(4) . . . . ?
C12 Ir1 N3 C24 -35(2) . . . . ?
N1 Ir1 N3 C24 94.5(4) . . . . ?
N2 Ir1 N3 C24 -86.7(4) . . . . ?
O1 Ir1 N3 C24 -0.2(4) . . . . ?
C1 Ir1 O1 C23 -34.3(16) . . . . ?
C12 Ir1 O1 C23 177.6(4) . . . . ?
N1 Ir1 O1 C23 -87.8(4) . . . . ?
N2 Ir1 O1 C23 97.6(4) . . . . ?
N3 Ir1 O1 C23 1.2(4) . . . . ?
C12 Ir1 C1 C6 -87.5(5) . . . . ?
N1 Ir1 C1 C6 178.3(5) . . . . ?
N2 Ir1 C1 C6 -7.4(5) . . . . ?
N3 Ir1 C1 C6 89.4(5) . . . . ?
O1 Ir1 C1 C6 124.1(13) . . . . ?
C12 Ir1 C1 C2 94.4(4) . . . . ?
N1 Ir1 C1 C2 0.3(4) . . . . ?
N2 Ir1 C1 C2 174.6(4) . . . . ?
N3 Ir1 C1 C2 -88.7(4) . . . . ?
O1 Ir1 C1 C2 -53.9(16) . . . . ?
C6 C1 C2 C3 -1.0(8) . . . . ?
Ir1 C1 C2 C3 177.2(4) . . . . ?
C6 C1 C2 C7 -179.3(5) . . . . ?
Ir1 C1 C2 C7 -1.2(6) . . . . ?
C1 C2 C3 F1 178.3(5) . . . . ?
C7 C2 C3 F1 -3.5(9) . . . . ?
C1 C2 C3 C4 0.4(9) . . . . ?
C7 C2 C3 C4 178.6(6) . . . . ?
F1 C3 C4 C5 -178.5(6) . . . . ?
C2 C3 C4 C5 -0.5(10) . . . . ?
C3 C4 C5 F2 -177.7(6) . . . . ?
C3 C4 C5 C6 1.2(10) . . . . ?
C2 C1 C6 C5 1.6(9) . . . . ?
Ir1 C1 C6 C5 -176.3(5) . . . . ?
F2 C5 C6 C1 177.2(6) . . . . ?
C4 C5 C6 C1 -1.8(10) . . . . ?
C11 N1 C7 C8 -1.4(8) . . . . ?
Ir1 N1 C7 C8 176.0(4) . . . . ?
C11 N1 C7 C2 -178.9(5) . . . . ?
Ir1 N1 C7 C2 -1.5(6) . . . . ?
C3 C2 C7 N1 -176.5(5) . . . . ?
C1 C2 C7 N1 1.7(7) . . . . ?
C3 C2 C7 C8 6.3(10) . . . . ?
C1 C2 C7 C8 -175.4(6) . . . . ?
N1 C7 C8 C9 0.4(8) . . . . ?
C2 C7 C8 C9 177.4(6) . . . . ?
C7 C8 C9 C10 -0.6(10) . . . . ?
C8 C9 C10 C11 1.9(10) . . . . ?
C7 N1 C11 C10 2.8(8) . . . . ?
Ir1 N1 C11 C10 -174.4(4) . . . . ?
C9 C10 C11 N1 -3.0(9) . . . . ?
C1 Ir1 C12 C17 -80.2(5) . . . . ?
N1 Ir1 C12 C17 0.6(5) . . . . ?
N2 Ir1 C12 C17 -177.7(6) . . . . ?
N3 Ir1 C12 C17 129.5(17) . . . . ?
O1 Ir1 C12 C17 95.7(5) . . . . ?
C1 Ir1 C12 C13 99.5(4) . . . . ?
N1 Ir1 C12 C13 -179.6(4) . . . . ?
N2 Ir1 C12 C13 2.0(4) . . . . ?
N3 Ir1 C12 C13 -51(2) . . . . ?
O1 Ir1 C12 C13 -84.5(4) . . . . ?
C17 C12 C13 C14 -0.9(9) . . . . ?
Ir1 C12 C13 C14 179.3(5) . . . . ?
C17 C12 C13 C18 179.3(5) . . . . ?
Ir1 C12 C13 C18 -0.5(7) . . . . ?
C12 C13 C14 F3 178.9(6) . . . . ?
C18 C13 C14 F3 -1.3(10) . . . . ?
C12 C13 C14 C15 0.6(10) . . . . ?
C18 C13 C14 C15 -179.6(6) . . . . ?
F3 C14 C15 C16 -178.8(6) . . . . ?
C13 C14 C15 C16 -0.4(10) . . . . ?
C14 C15 C16 C17 0.5(11) . . . . ?
C14 C15 C16 F4 -179.3(6) . . . . ?
C15 C16 C17 C12 -0.8(11) . . . . ?
F4 C16 C17 C12 178.9(6) . . . . ?
C13 C12 C17 C16 1.0(9) . . . . ?
Ir1 C12 C17 C16 -179.3(5) . . . . ?
C22 N2 C18 C19 0.3(9) . . . . ?
Ir1 N2 C18 C19 -174.9(5) . . . . ?
C22 N2 C18 C13 179.2(5) . . . . ?
Ir1 N2 C18 C13 4.0(6) . . . . ?
C12 C13 C18 C19 176.5(6) . . . . ?
C14 C13 C18 C19 -3.3(10) . . . . ?
C12 C13 C18 N2 -2.3(8) . . . . ?
C14 C13 C18 N2 177.9(6) . . . . ?
N2 C18 C19 C20 0.0(10) . . . . ?
C13 C18 C19 C20 -178.7(7) . . . . ?
C18 C19 C20 C21 -0.7(12) . . . . ?
C19 C20 C21 C22 1.0(12) . . . . ?
C18 N2 C22 C21 0.0(10) . . . . ?
Ir1 N2 C22 C21 174.8(6) . . . . ?
C20 C21 C22 N2 -0.7(12) . . . . ?
Ir1 O1 C23 O2 178.7(5) . . . . ?
Ir1 O1 C23 C24 -1.9(7) . . . . ?
C27 N4 C24 N3 0.6(9) . . . . ?
C27 N4 C24 C23 179.9(5) . . . . ?
C25 N3 C24 N4 -1.2(9) . . . . ?
Ir1 N3 C24 N4 178.6(5) . . . . ?
C25 N3 C24 C23 179.5(5) . . . . ?
Ir1 N3 C24 C23 -0.7(6) . . . . ?
O2 C23 C24 N4 1.8(9) . . . . ?
O1 C23 C24 N4 -177.6(5) . . . . ?
O2 C23 C24 N3 -178.8(6) . . . . ?
O1 C23 C24 N3 1.8(8) . . . . ?
C24 N3 C25 C26 -0.2(9) . . . . ?
Ir1 N3 C25 C26 -180.0(5) . . . . ?
N3 C25 C26 C27 2.0(10) . . . . ?
C24 N4 C27 C26 1.4(9) . . . . ?
C25 C26 C27 N4 -2.7(10) . . . . ?
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 -0.006 -0.006 959 304 ' '
