#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:52:03 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179081 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/43/4304329.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_4304329
loop_
_publ_author_name
'Fang-Fang Chen'
'Zu-Qiang Bian'
'Zhi-Wei Liu'
'Dao-Bo Nie'
'Zhu-Qi Chen'
'Chun-Hui Huang'
_publ_section_title
;
Highly Efficient Sensitized Red Emission from Europium (III) in Ir-Eu
Bimetallic Complexes by 3MLCT Energy Transfer
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2507
_journal_page_last               2513
_journal_paper_doi               10.1021/ic701817n
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C117 H60 Cl3 F27 Gd Ir3 N12 O6'
_chemical_formula_sum            'C117 H60 Cl3 F27 Gd Ir3 N12 O6'
_chemical_formula_weight         3082.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.040(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6984(10)
_cell_length_b                   30.5430(15)
_cell_length_c                   28.2430(17)
_cell_measurement_reflns_used    17894
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.5
_cell_volume                     13291.2(13)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0943
_diffrn_reflns_av_sigmaI/netI    0.0949
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            99586
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    3.637
_exptl_absorpt_correction_T_max  0.8113
_exptl_absorpt_correction_T_min  0.6694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5932
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         1.121
_refine_diff_density_min         -1.310
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1559
_refine_ls_number_reflns         23405
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0639
_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)+(0.0413P)²+18.4273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1341
_reflns_number_gt                17929
_reflns_number_total             23405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701817n-file003.cif
_cod_data_source_block           shelxl
_cod_database_code               4304329
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.83257(2) 0.390142(12) 0.104415(13) 0.03152(10) Uani 1 1 d . . .
Ir2 Ir 0.90634(2) 0.605634(12) 0.346865(13) 0.03182(10) Uani 1 1 d . . .
Ir3 Ir 0.51074(2) 0.363469(12) 0.347725(14) 0.03522(11) Uani 1 1 d . . .
Gd1 Gd 0.63601(3) 0.493041(15) 0.220805(17) 0.03116(12) Uani 1 1 d . . .
Cl1 Cl 0.75315(15) 0.44201(8) 0.26968(8) 0.0386(6) Uani 1 1 d . . .
Cl2 Cl 0.53211(19) 0.14338(9) 0.46163(12) 0.0657(9) Uani 1 1 d . . .
Cl3 Cl 0.53290(18) 0.18005(12) 0.86987(10) 0.0720(9) Uani 1 1 d . . .
N1 N 0.8806(5) 0.3915(3) 0.1765(3) 0.038(2) Uani 1 1 d . . .
N2 N 0.7841(5) 0.3828(2) 0.0323(3) 0.0361(19) Uani 1 1 d . . .
N3 N 0.9627(5) 0.4012(3) 0.0965(3) 0.0383(19) Uani 1 1 d . . .
N4 N 0.8337(4) 0.4608(2) 0.0910(2) 0.0315(18) Uani 1 1 d . . .
N5 N 0.9283(5) 0.5399(2) 0.3569(3) 0.0372(19) Uani 1 1 d . . .
N6 N 0.8919(5) 0.6710(3) 0.3312(3) 0.0363(19) Uani 1 1 d . . .
N7 N 0.9240(6) 0.6138(2) 0.4231(3) 0.044(2) Uani 1 1 d . . .
N8 N 0.7725(5) 0.6068(2) 0.3587(3) 0.0336(19) Uani 1 1 d . . .
N9 N 0.6352(5) 0.3507(2) 0.3409(3) 0.0384(19) Uani 1 1 d . . .
N10 N 0.3893(5) 0.3784(3) 0.3601(3) 0.043(2) Uani 1 1 d . . .
N11 N 0.4863(5) 0.2946(2) 0.3376(3) 0.0372(19) Uani 1 1 d . . .
N12 N 0.4490(5) 0.3603(3) 0.2720(3) 0.038(2) Uani 1 1 d . . .
O1 O 0.7133(4) 0.47866(18) 0.1585(2) 0.0336(15) Uani 1 1 d . . .
O2 O 0.5340(4) 0.4751(2) 0.1513(2) 0.0366(15) Uani 1 1 d . . .
O3 O 0.7033(4) 0.54645(19) 0.2755(2) 0.0366(15) Uani 1 1 d . . .
O4 O 0.6375(4) 0.5595(2) 0.1774(2) 0.0375(16) Uani 1 1 d . . .
O5 O 0.5481(4) 0.43867(19) 0.2458(2) 0.0377(16) Uani 1 1 d . . .
O6 O 0.5201(4) 0.5288(2) 0.2481(2) 0.0443(18) Uani 1 1 d . . .
C1 C 0.9045(5) 0.4295(3) 0.2009(3) 0.035(2) Uani 1 1 d . . .
H1 H 0.8901 0.4567 0.1850 0.042 Uiso 1 1 calc R . .
C2 C 0.9493(6) 0.4296(4) 0.2482(4) 0.044(3) Uani 1 1 d . . .
H2 H 0.9658 0.4565 0.2643 0.053 Uiso 1 1 calc R . .
C3 C 0.9698(6) 0.3903(4) 0.2720(4) 0.048(3) Uani 1 1 d . . .
H3 H 1.0006 0.3899 0.3044 0.058 Uiso 1 1 calc R . .
C4 C 0.9446(6) 0.3514(3) 0.2477(4) 0.043(3) Uani 1 1 d . . .
H4 H 0.9582 0.3241 0.2636 0.052 Uiso 1 1 calc R . .
C5 C 0.8986(6) 0.3525(3) 0.1994(3) 0.034(2) Uani 1 1 d . . .
C6 C 0.8698(6) 0.3157(3) 0.1678(4) 0.042(3) Uani 1 1 d . . .
C7 C 0.8398(6) 0.3255(3) 0.1182(3) 0.038(2) Uani 1 1 d . . .
C8 C 0.8141(7) 0.2913(3) 0.0871(4) 0.048(3) Uani 1 1 d . . .
H8 H 0.7983 0.2966 0.0534 0.058 Uiso 1 1 calc R . .
C9 C 0.8113(8) 0.2499(3) 0.1045(4) 0.062(3) Uani 1 1 d . . .
C10 C 0.8383(8) 0.2387(4) 0.1511(4) 0.058(3) Uani 1 1 d . . .
H10 H 0.8372 0.2091 0.1614 0.069 Uiso 1 1 calc R . .
C11 C 0.8675(7) 0.2715(4) 0.1828(4) 0.051(3) Uani 1 1 d . . .
C12 C 0.8327(7) 0.3827(3) -0.0023(4) 0.044(3) Uani 1 1 d . . .
H12 H 0.8936 0.3871 0.0066 0.053 Uiso 1 1 calc R . .
C13 C 0.7962(7) 0.3764(3) -0.0507(4) 0.048(3) Uani 1 1 d . . .
H13 H 0.8319 0.3764 -0.0744 0.058 Uiso 1 1 calc R . .
C14 C 0.7089(7) 0.3702(3) -0.0642(4) 0.051(3) Uani 1 1 d . . .
H14 H 0.6829 0.3667 -0.0972 0.061 Uiso 1 1 calc R . .
C15 C 0.6583(7) 0.3692(3) -0.0284(4) 0.051(3) Uani 1 1 d . . .
H15 H 0.5976 0.3643 -0.0371 0.061 Uiso 1 1 calc R . .
C16 C 0.6963(6) 0.3753(3) 0.0192(3) 0.035(2) Uani 1 1 d . . .
C17 C 0.6522(6) 0.3732(3) 0.0617(4) 0.035(2) Uani 1 1 d . . .
C18 C 0.7068(6) 0.3798(3) 0.1063(3) 0.029(2) Uani 1 1 d . . .
C19 C 0.6722(6) 0.3758(3) 0.1479(3) 0.034(2) Uani 1 1 d . . .
H19 H 0.7072 0.3804 0.1789 0.041 Uiso 1 1 calc R . .
C20 C 0.5864(6) 0.3652(3) 0.1431(3) 0.038(2) Uani 1 1 d . . .
C21 C 0.5302(7) 0.3588(3) 0.0996(4) 0.043(3) Uani 1 1 d . . .
H21 H 0.4708 0.3518 0.0979 0.051 Uiso 1 1 calc R . .
C22 C 0.5656(6) 0.3632(3) 0.0587(4) 0.039(2) Uani 1 1 d . . .
C23 C 1.0280(6) 0.3719(3) 0.1021(4) 0.045(3) Uani 1 1 d . . .
H23 H 1.0179 0.3430 0.1120 0.054 Uiso 1 1 calc R . .
C24 C 1.1102(7) 0.3829(4) 0.0938(4) 0.058(3) Uani 1 1 d . . .
H24 H 1.1551 0.3616 0.0980 0.070 Uiso 1 1 calc R . .
C25 C 1.1263(6) 0.4247(3) 0.0795(3) 0.040(2) Uani 1 1 d . . .
H25 H 1.1818 0.4320 0.0730 0.048 Uiso 1 1 calc R . .
C26 C 1.0609(6) 0.4564(3) 0.0743(3) 0.040(2) Uani 1 1 d . . .
C27 C 1.0721(7) 0.5004(3) 0.0611(4) 0.049(3) Uani 1 1 d . . .
H27 H 1.1280 0.5100 0.0573 0.059 Uiso 1 1 calc R . .
C28 C 1.0045(6) 0.5298(3) 0.0538(3) 0.040(2) Uani 1 1 d . . .
H28 H 1.0124 0.5587 0.0430 0.048 Uiso 1 1 calc R . .
C29 C 0.9226(6) 0.5161(3) 0.0627(3) 0.033(2) Uani 1 1 d . . .
C30 C 0.8493(6) 0.5448(3) 0.0552(3) 0.037(2) Uani 1 1 d . . .
H30 H 0.8531 0.5730 0.0416 0.045 Uiso 1 1 calc R . .
C31 C 0.7718(6) 0.5310(3) 0.0680(3) 0.035(2) Uani 1 1 d . . .
H31 H 0.7225 0.5497 0.0630 0.041 Uiso 1 1 calc R . .
C32 C 0.7674(5) 0.4897(3) 0.0882(3) 0.031(2) Uani 1 1 d . . .
C33 C 0.9090(5) 0.4734(3) 0.0778(3) 0.032(2) Uani 1 1 d . . .
C34 C 0.9791(6) 0.4434(3) 0.0829(3) 0.035(2) Uani 1 1 d . . .
C35 C 0.6938(6) 0.4805(3) 0.1128(3) 0.030(2) Uani 1 1 d . . .
C36 C 0.6093(5) 0.4789(3) 0.0854(3) 0.031(2) Uani 1 1 d . . .
H36 H 0.6017 0.4805 0.0512 0.037 Uiso 1 1 calc R . .
C37 C 0.5351(6) 0.4749(3) 0.1066(4) 0.038(2) Uani 1 1 d . . .
C38 C 0.4475(6) 0.4716(4) 0.0739(4) 0.046(3) Uani 1 1 d . . .
C39 C 0.3972(7) 0.5148(4) 0.0678(4) 0.056(3) Uani 1 1 d . . .
C40 C 0.8653(7) 0.5105(3) 0.3602(3) 0.044(3) Uani 1 1 d . . .
H40 H 0.8064 0.5196 0.3552 0.052 Uiso 1 1 calc R . .
C41 C 0.8871(8) 0.4663(3) 0.3710(3) 0.049(3) Uani 1 1 d . . .
H41 H 0.8428 0.4458 0.3739 0.059 Uiso 1 1 calc R . .
C42 C 0.9724(8) 0.4526(3) 0.3773(4) 0.053(3) Uani 1 1 d . . .
H42 H 0.9877 0.4230 0.3849 0.064 Uiso 1 1 calc R . .
C43 C 1.0335(8) 0.4824(3) 0.3723(4) 0.055(3) Uani 1 1 d . . .
H43 H 1.0921 0.4732 0.3756 0.066 Uiso 1 1 calc R . .
C44 C 1.0129(7) 0.5274(3) 0.3622(3) 0.046(3) Uani 1 1 d . . .
C45 C 1.0723(6) 0.5624(3) 0.3576(3) 0.040(2) Uani 1 1 d . . .
C46 C 1.0347(6) 0.6040(3) 0.3483(3) 0.036(2) Uani 1 1 d . . .
C47 C 1.0882(6) 0.6400(3) 0.3451(3) 0.040(2) Uani 1 1 d . . .
H47 H 1.0635 0.6682 0.3380 0.049 Uiso 1 1 calc R . .
C48 C 1.1759(7) 0.6346(3) 0.3523(4) 0.045(3) Uani 1 1 d . . .
C49 C 1.2174(7) 0.5945(4) 0.3615(4) 0.060(3) Uani 1 1 d . . .
H49 H 1.2787 0.5913 0.3664 0.072 Uiso 1 1 calc R . .
C50 C 1.1611(7) 0.5590(4) 0.3630(4) 0.056(3) Uani 1 1 d . . .
C51 C 0.8945(6) 0.7026(3) 0.3641(3) 0.037(2) Uani 1 1 d . . .
H51 H 0.9045 0.6944 0.3971 0.044 Uiso 1 1 calc R . .
C52 C 0.8834(6) 0.7467(3) 0.3527(4) 0.045(3) Uani 1 1 d . . .
H52 H 0.8847 0.7682 0.3771 0.054 Uiso 1 1 calc R . .
C53 C 0.8705(7) 0.7579(3) 0.3045(4) 0.053(3) Uani 1 1 d . . .
H53 H 0.8629 0.7877 0.2952 0.064 Uiso 1 1 calc R . .
C54 C 0.8685(6) 0.7262(3) 0.2704(3) 0.043(3) Uani 1 1 d . . .
H54 H 0.8603 0.7342 0.2373 0.052 Uiso 1 1 calc R . .
C55 C 0.8785(6) 0.6823(3) 0.2834(3) 0.034(2) Uani 1 1 d . . .
C56 C 0.8807(5) 0.6447(3) 0.2515(3) 0.031(2) Uani 1 1 d . . .
C57 C 0.8908(5) 0.6031(3) 0.2744(3) 0.029(2) Uani 1 1 d . . .
C58 C 0.8915(6) 0.5654(3) 0.2467(3) 0.035(2) Uani 1 1 d . . .
H58 H 0.8943 0.5371 0.2609 0.042 Uiso 1 1 calc R . .
C59 C 0.8878(6) 0.5708(3) 0.1972(4) 0.042(3) Uani 1 1 d . . .
C60 C 0.8775(6) 0.6104(3) 0.1741(3) 0.040(2) Uani 1 1 d . . .
H60 H 0.8733 0.6127 0.1402 0.048 Uiso 1 1 calc R . .
C61 C 0.8738(6) 0.6463(3) 0.2024(3) 0.039(2) Uani 1 1 d . . .
C62 C 0.9978(8) 0.6153(3) 0.4544(4) 0.054(3) Uani 1 1 d . . .
H62 H 1.0500 0.6099 0.4430 0.065 Uiso 1 1 calc R . .
C63 C 1.0038(10) 0.6245(4) 0.5034(4) 0.071(4) Uani 1 1 d . . .
H63 H 1.0588 0.6259 0.5244 0.085 Uiso 1 1 calc R . .
C64 C 0.9301(10) 0.6312(4) 0.5203(4) 0.065(4) Uani 1 1 d . . .
H64 H 0.9330 0.6384 0.5533 0.078 Uiso 1 1 calc R . .
C65 C 0.8479(9) 0.6276(3) 0.4886(4) 0.054(3) Uani 1 1 d . . .
C66 C 0.7659(10) 0.6352(4) 0.5023(4) 0.067(4) Uani 1 1 d . . .
H66 H 0.7650 0.6419 0.5350 0.080 Uiso 1 1 calc R . .
C67 C 0.6911(10) 0.6332(4) 0.4711(5) 0.070(4) Uani 1 1 d . . .
H67 H 0.6382 0.6378 0.4819 0.084 Uiso 1 1 calc R . .
C68 C 0.6897(8) 0.6240(3) 0.4207(4) 0.048(3) Uani 1 1 d . . .
C69 C 0.6113(7) 0.6247(3) 0.3859(4) 0.050(3) Uani 1 1 d . . .
H69 H 0.5573 0.6310 0.3948 0.060 Uiso 1 1 calc R . .
C70 C 0.6164(7) 0.6159(3) 0.3394(4) 0.047(3) Uani 1 1 d . . .
H70 H 0.5653 0.6166 0.3152 0.056 Uiso 1 1 calc R . .
C71 C 0.6970(7) 0.6057(3) 0.3266(4) 0.040(2) Uani 1 1 d . . .
C72 C 0.7681(7) 0.6163(3) 0.4060(3) 0.041(3) Uani 1 1 d . . .
C73 C 0.8491(8) 0.6192(3) 0.4394(4) 0.044(3) Uani 1 1 d . . .
C74 C 0.6936(6) 0.5876(3) 0.2764(4) 0.035(2) Uani 1 1 d . . .
C75 C 0.6703(6) 0.6149(3) 0.2373(3) 0.040(2) Uani 1 1 d . . .
H75 H 0.6701 0.6456 0.2424 0.048 Uiso 1 1 calc R . .
C76 C 0.6469(7) 0.5989(3) 0.1905(4) 0.045(3) Uani 1 1 d . . .
C77 C 0.6286(8) 0.6317(3) 0.1484(4) 0.060(3) Uani 1 1 d . . .
C78 C 0.5498(14) 0.6527(8) 0.1405(7) 0.156(11) Uani 1 1 d . . .
C79 C 0.6610(6) 0.3474(3) 0.2980(4) 0.040(2) Uani 1 1 d . . .
H79 H 0.6211 0.3547 0.2694 0.048 Uiso 1 1 calc R . .
C80 C 0.7428(6) 0.3338(3) 0.2943(4) 0.045(3) Uani 1 1 d . . .
H80 H 0.7589 0.3319 0.2636 0.054 Uiso 1 1 calc R . .
C81 C 0.8018(7) 0.3227(3) 0.3355(4) 0.053(3) Uani 1 1 d . . .
H81 H 0.8581 0.3125 0.3334 0.064 Uiso 1 1 calc R . .
C82 C 0.7771(6) 0.3269(4) 0.3801(4) 0.057(3) Uani 1 1 d . . .
H82 H 0.8175 0.3207 0.4089 0.069 Uiso 1 1 calc R . .
C83 C 0.6925(6) 0.3402(3) 0.3824(4) 0.043(3) Uani 1 1 d . . .
C84 C 0.6548(7) 0.3466(3) 0.4257(4) 0.046(3) Uani 1 1 d . . .
C85 C 0.5665(6) 0.3583(3) 0.4175(3) 0.038(2) Uani 1 1 d . . .
C86 C 0.5266(6) 0.3651(3) 0.4572(4) 0.043(3) Uani 1 1 d . . .
H86 H 0.4677 0.3741 0.4528 0.051 Uiso 1 1 calc R . .
C87 C 0.5747(8) 0.3586(4) 0.5029(4) 0.062(3) Uani 1 1 d . . .
C88 C 0.6609(8) 0.3479(4) 0.5122(5) 0.075(4) Uani 1 1 d . . .
H88 H 0.6929 0.3447 0.5442 0.090 Uiso 1 1 calc R . .
C89 C 0.6980(7) 0.3421(4) 0.4726(5) 0.065(3) Uani 1 1 d . . .
C90 C 0.3243(6) 0.3493(4) 0.3561(4) 0.048(3) Uani 1 1 d . . .
H90 H 0.3347 0.3203 0.3466 0.058 Uiso 1 1 calc R . .
C91 C 0.2436(7) 0.3592(4) 0.3650(4) 0.049(3) Uani 1 1 d . . .
H91 H 0.1992 0.3377 0.3622 0.059 Uiso 1 1 calc R . .
C92 C 0.2296(7) 0.4013(4) 0.3782(4) 0.063(4) Uani 1 1 d . . .
H92 H 0.1747 0.4096 0.3847 0.076 Uiso 1 1 calc R . .
C93 C 0.2953(7) 0.4319(4) 0.3820(5) 0.079(4) Uani 1 1 d . . .
H93 H 0.2855 0.4611 0.3912 0.095 Uiso 1 1 calc R . .
C94 C 0.3769(7) 0.4199(3) 0.3723(4) 0.057(3) Uani 1 1 d . . .
C95 C 0.4517(7) 0.4479(3) 0.3745(5) 0.063(4) Uani 1 1 d . . .
C96 C 0.5249(7) 0.4281(3) 0.3599(4) 0.046(3) Uani 1 1 d . . .
C97 C 0.6006(6) 0.4529(3) 0.3629(4) 0.045(3) Uani 1 1 d . . .
H97 H 0.6512 0.4403 0.3548 0.054 Uiso 1 1 calc R . .
C98 C 0.6014(8) 0.4957(4) 0.3778(5) 0.070(4) Uani 1 1 d . . .
C99 C 0.5337(9) 0.5159(4) 0.3926(5) 0.092(5) Uani 1 1 d . . .
H99 H 0.5371 0.5450 0.4048 0.110 Uiso 1 1 calc R . .
C100 C 0.4596(9) 0.4906(4) 0.3885(6) 0.098(6) Uani 1 1 d . . .
C101 C 0.5058(6) 0.2634(4) 0.3700(4) 0.047(3) Uani 1 1 d . . .
H101 H 0.5372 0.2706 0.4012 0.056 Uiso 1 1 calc R . .
C102 C 0.4820(6) 0.2203(3) 0.3598(4) 0.050(3) Uani 1 1 d . . .
H102 H 0.4963 0.1985 0.3840 0.060 Uiso 1 1 calc R . .
C103 C 0.4382(7) 0.2092(3) 0.3153(4) 0.048(3) Uani 1 1 d . . .
H103 H 0.4222 0.1796 0.3083 0.058 Uiso 1 1 calc R . .
C104 C 0.4165(6) 0.2411(3) 0.2797(4) 0.045(3) Uani 1 1 d . . .
C105 C 0.3671(6) 0.2326(3) 0.2328(4) 0.049(3) Uani 1 1 d . . .
H105 H 0.3484 0.2036 0.2242 0.058 Uiso 1 1 calc R . .
C106 C 0.3466(6) 0.2650(3) 0.2007(4) 0.047(3) Uani 1 1 d . . .
H106 H 0.3146 0.2581 0.1695 0.057 Uiso 1 1 calc R . .
C107 C 0.3708(6) 0.3094(4) 0.2112(4) 0.047(3) Uani 1 1 d . . .
C108 C 0.3472(6) 0.3451(4) 0.1799(4) 0.051(3) Uani 1 1 d . . .
H108 H 0.3127 0.3406 0.1488 0.062 Uiso 1 1 calc R . .
C109 C 0.3739(6) 0.3860(3) 0.1943(4) 0.045(3) Uani 1 1 d . . .
H109 H 0.3559 0.4102 0.1738 0.054 Uiso 1 1 calc R . .
C110 C 0.4275(5) 0.3927(3) 0.2390(3) 0.036(2) Uani 1 1 d . . .
C111 C 0.4204(6) 0.3189(3) 0.2571(4) 0.038(2) Uani 1 1 d . . .
C112 C 0.4413(6) 0.2842(3) 0.2919(4) 0.042(3) Uani 1 1 d . . .
C113 C 0.4682(6) 0.4379(3) 0.2473(3) 0.035(2) Uani 1 1 d . . .
C114 C 0.4156(6) 0.4735(3) 0.2535(4) 0.049(3) Uani 1 1 d . . .
H114 H 0.3575 0.4686 0.2572 0.058 Uiso 1 1 calc R . .
C115 C 0.4476(6) 0.5162(3) 0.2544(4) 0.046(3) Uani 1 1 d . A .
C116 C 0.3858(6) 0.5513(4) 0.2657(4) 0.070(4) Uani 1 1 d D . .
F1 F 0.8915(4) 0.2615(2) 0.2302(2) 0.0673(18) Uani 1 1 d . . .
F2 F 0.7786(6) 0.2173(2) 0.0725(3) 0.096(3) Uani 1 1 d . . .
F3 F 0.5113(3) 0.35769(18) 0.0158(2) 0.0498(15) Uani 1 1 d . . .
F4 F 0.5520(3) 0.35864(17) 0.1839(2) 0.0454(14) Uani 1 1 d . . .
F5 F 0.4517(3) 0.45681(19) 0.0292(2) 0.0517(15) Uani 1 1 d . . .
F6 F 0.3950(3) 0.44295(18) 0.0930(2) 0.0529(16) Uani 1 1 d . . .
F7 F 0.4423(4) 0.5435(2) 0.0462(2) 0.0638(18) Uani 1 1 d . . .
F8 F 0.3205(4) 0.5103(2) 0.0383(2) 0.0683(19) Uani 1 1 d . . .
F9 F 0.3847(4) 0.5311(2) 0.1083(2) 0.0625(18) Uani 1 1 d . . .
F10 F 1.2010(4) 0.5192(2) 0.3711(3) 0.098(3) Uani 1 1 d . . .
F11 F 1.2290(4) 0.6698(2) 0.3508(2) 0.0661(19) Uani 1 1 d . . .
F12 F 0.8636(4) 0.68517(18) 0.17846(18) 0.0483(15) Uani 1 1 d . . .
F13 F 0.8937(4) 0.53346(18) 0.17089(19) 0.0536(16) Uani 1 1 d . . .
F14 F 0.6838(5) 0.6711(3) 0.1614(3) 0.109(3) Uani 1 1 d . . .
F15 F 0.6540(6) 0.6165(2) 0.1102(2) 0.095(3) Uani 1 1 d . . .
F16 F 0.5265(5) 0.6738(3) 0.1756(3) 0.117(3) Uani 1 1 d . . .
F17 F 0.5360(5) 0.6787(3) 0.1011(3) 0.117(3) Uani 1 1 d . . .
F18 F 0.4922(7) 0.6158(3) 0.1273(4) 0.149(5) Uani 1 1 d . . .
F19 F 0.7857(4) 0.3321(3) 0.4824(2) 0.093(3) Uani 1 1 d . . .
F20 F 0.5361(4) 0.3663(2) 0.5416(2) 0.078(2) Uani 1 1 d . . .
F21 F 0.3911(5) 0.5113(2) 0.4032(4) 0.143(4) Uani 1 1 d . . .
F22 F 0.6769(4) 0.51915(19) 0.3815(2) 0.0682(19) Uani 1 1 d . . .
F23 F 0.4264(5) 0.5754(3) 0.3047(4) 0.133(4) Uani 1 1 d . A .
F24 F 0.3138(4) 0.5376(2) 0.2782(3) 0.072(2) Uani 1 1 d . A .
C117 C 0.3754(8) 0.5916(4) 0.2343(5) 0.063(7) Uani 0.502(13) 1 d PDU A 1
F25 F 0.4501(7) 0.6131(3) 0.2335(5) 0.056(4) Uani 0.502(13) 1 d PDU A 1
F26 F 0.3202(8) 0.6209(3) 0.2480(5) 0.064(4) Uani 0.502(13) 1 d PDU A 1
F27 F 0.3420(9) 0.5790(4) 0.1881(4) 0.067(5) Uani 0.502(13) 1 d PDU A 1
F25' F 0.2899(9) 0.5470(5) 0.1855(5) 0.102(6) Uani 0.498(13) 1 d PDU A 2
F26' F 0.2823(10) 0.6055(5) 0.2267(6) 0.110(7) Uani 0.498(13) 1 d PDU A 2
F27' F 0.3941(11) 0.5933(6) 0.1942(6) 0.114(8) Uani 0.498(13) 1 d PDU A 2
C118 C 0.3385(9) 0.5732(5) 0.2189(5) 0.093(11) Uani 0.498(13) 1 d PDU A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
Gd Gd -0.1653 3.9035 '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
C18 Ir1 C7 81.9(4) . . ?
C18 Ir1 N1 98.9(3) . . ?
C7 Ir1 N1 80.2(4) . . ?
C18 Ir1 N2 80.1(3) . . ?
C7 Ir1 N2 94.7(3) . . ?
N1 Ir1 N2 174.9(3) . . ?
C18 Ir1 N3 175.5(3) . . ?
C7 Ir1 N3 99.0(3) . . ?
N1 Ir1 N3 85.6(3) . . ?
N2 Ir1 N3 95.4(3) . . ?
C18 Ir1 N4 101.5(3) . . ?
C7 Ir1 N4 176.4(3) . . ?
N1 Ir1 N4 98.0(3) . . ?
N2 Ir1 N4 87.1(3) . . ?
N3 Ir1 N4 77.6(3) . . ?
C46 Ir2 C57 86.8(3) . . ?
C46 Ir2 N5 80.3(3) . . ?
C57 Ir2 N5 95.0(3) . . ?
C46 Ir2 N6 95.6(3) . . ?
C57 Ir2 N6 80.3(3) . . ?
N5 Ir2 N6 174.0(3) . . ?
C46 Ir2 N7 92.7(4) . . ?
C57 Ir2 N7 175.5(3) . . ?
N5 Ir2 N7 89.3(3) . . ?
N6 Ir2 N7 95.3(3) . . ?
C46 Ir2 N8 170.3(3) . . ?
C57 Ir2 N8 102.8(3) . . ?
N5 Ir2 N8 97.8(3) . . ?
N6 Ir2 N8 87.0(3) . . ?
N7 Ir2 N8 77.7(3) . . ?
C85 Ir3 C96 84.0(4) . . ?
C85 Ir3 N9 80.3(3) . . ?
C96 Ir3 N9 97.3(4) . . ?
C85 Ir3 N10 95.4(3) . . ?
C96 Ir3 N10 80.1(4) . . ?
N9 Ir3 N10 175.2(3) . . ?
C85 Ir3 N11 95.0(3) . . ?
C96 Ir3 N11 175.2(3) . . ?
N9 Ir3 N11 87.1(3) . . ?
N10 Ir3 N11 95.3(3) . . ?
C85 Ir3 N12 172.9(3) . . ?
C96 Ir3 N12 103.0(4) . . ?
N9 Ir3 N12 98.8(3) . . ?
N10 Ir3 N12 85.7(3) . . ?
N11 Ir3 N12 77.9(3) . . ?
O2 Gd1 O5 75.0(2) . . ?
O2 Gd1 O3 149.2(2) . . ?
O5 Gd1 O3 120.5(2) . . ?
O2 Gd1 O1 72.5(2) . . ?
O5 Gd1 O1 120.4(2) . . ?
O3 Gd1 O1 112.8(2) . . ?
O2 Gd1 O6 86.3(2) . . ?
O5 Gd1 O6 72.4(2) . . ?
O3 Gd1 O6 75.2(2) . . ?
O1 Gd1 O6 149.6(2) . . ?
O2 Gd1 O4 80.8(2) . . ?
O5 Gd1 O4 145.4(2) . . ?
O3 Gd1 O4 72.4(2) . . ?
O1 Gd1 O4 73.57(19) . . ?
O6 Gd1 O4 81.8(2) . . ?
O2 Gd1 Cl1 127.22(15) . . ?
O5 Gd1 Cl1 79.25(16) . . ?
O3 Gd1 Cl1 83.34(16) . . ?
O1 Gd1 Cl1 82.64(15) . . ?
O6 Gd1 Cl1 127.77(17) . . ?
O4 Gd1 Cl1 135.38(16) . . ?
C5 N1 C1 119.5(8) . . ?
C5 N1 Ir1 117.5(6) . . ?
C1 N1 Ir1 122.5(7) . . ?
C12 N2 C16 118.7(8) . . ?
C12 N2 Ir1 124.5(7) . . ?
C16 N2 Ir1 116.7(6) . . ?
C23 N3 C34 118.3(8) . . ?
C23 N3 Ir1 127.4(7) . . ?
C34 N3 Ir1 114.4(6) . . ?
C32 N4 C33 119.8(8) . . ?
C32 N4 Ir1 128.3(6) . . ?
C33 N4 Ir1 111.2(6) . . ?
C40 N5 C44 120.9(8) . . ?
C40 N5 Ir2 123.8(7) . . ?
C44 N5 Ir2 115.2(7) . . ?
C51 N6 C55 118.8(8) . . ?
C51 N6 Ir2 124.5(6) . . ?
C55 N6 Ir2 116.6(6) . . ?
C62 N7 C73 118.6(9) . . ?
C62 N7 Ir2 127.5(7) . . ?
C73 N7 Ir2 113.8(7) . . ?
C71 N8 C72 117.0(8) . . ?
C71 N8 Ir2 130.1(6) . . ?
C72 N8 Ir2 112.2(7) . . ?
C79 N9 C83 119.2(8) . . ?
C79 N9 Ir3 123.7(7) . . ?
C83 N9 Ir3 116.6(6) . . ?
C94 N10 C90 120.2(9) . . ?
C94 N10 Ir3 116.1(6) . . ?
C90 N10 Ir3 123.6(7) . . ?
C101 N11 C112 119.3(9) . . ?
C101 N11 Ir3 127.3(7) . . ?
C112 N11 Ir3 113.3(6) . . ?
C110 N12 C111 115.8(8) . . ?
C110 N12 Ir3 130.4(7) . . ?
C111 N12 Ir3 113.5(6) . . ?
C35 O1 Gd1 133.7(5) . . ?
C37 O2 Gd1 134.3(6) . . ?
C74 O3 Gd1 131.4(6) . . ?
C76 O4 Gd1 132.7(6) . . ?
C113 O5 Gd1 131.8(6) . . ?
C115 O6 Gd1 133.0(6) . . ?
N1 C1 C2 122.0(9) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 119.5(10) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.1(10) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 119.9(10) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 120.0(9) . . ?
N1 C5 C6 111.9(9) . . ?
C4 C5 C6 128.0(9) . . ?
C11 C6 C7 118.1(9) . . ?
C11 C6 C5 125.2(10) . . ?
C7 C6 C5 116.6(9) . . ?
C8 C7 C6 118.1(9) . . ?
C8 C7 Ir1 128.6(8) . . ?
C6 C7 Ir1 113.1(7) . . ?
C9 C8 C7 120.1(10) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 124.3(10) . . ?
C10 C9 F2 117.7(10) . . ?
C8 C9 F2 118.0(11) . . ?
C9 C10 C11 117.2(10) . . ?
C9 C10 H10 121.4 . . ?
C11 C10 H10 121.4 . . ?
F1 C11 C10 118.5(10) . . ?
F1 C11 C6 119.4(10) . . ?
C10 C11 C6 122.0(11) . . ?
N2 C12 C13 121.9(10) . . ?
N2 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C14 C13 C12 119.7(10) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 118.8(10) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
C16 C15 C14 120.2(10) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
N2 C16 C15 120.6(9) . . ?
N2 C16 C17 112.7(8) . . ?
C15 C16 C17 126.7(9) . . ?
C22 C17 C18 120.9(9) . . ?
C22 C17 C16 124.3(9) . . ?
C18 C17 C16 114.7(8) . . ?
C19 C18 C17 118.6(8) . . ?
C19 C18 Ir1 125.5(7) . . ?
C17 C18 Ir1 115.8(6) . . ?
C20 C19 C18 118.2(9) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
C19 C20 F4 119.2(9) . . ?
C19 C20 C21 124.9(9) . . ?
F4 C20 C21 115.9(8) . . ?
C22 C21 C20 116.0(9) . . ?
C22 C21 H21 122.0 . . ?
C20 C21 H21 122.0 . . ?
F3 C22 C17 121.8(9) . . ?
F3 C22 C21 116.8(9) . . ?
C17 C22 C21 121.4(9) . . ?
N3 C23 C24 121.8(10) . . ?
N3 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C25 C24 C23 120.0(10) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.1(9) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C34 117.4(9) . . ?
C25 C26 C27 124.0(9) . . ?
C34 C26 C27 118.5(9) . . ?
C28 C27 C26 121.8(9) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C29 118.7(9) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C33 C29 C28 121.7(9) . . ?
C33 C29 C30 116.7(8) . . ?
C28 C29 C30 121.5(9) . . ?
C31 C30 C29 119.5(8) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C30 119.4(9) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
N4 C32 C31 121.1(8) . . ?
N4 C32 C35 120.6(8) . . ?
C31 C32 C35 117.8(7) . . ?
N4 C33 C29 122.6(8) . . ?
N4 C33 C34 119.1(8) . . ?
C29 C33 C34 118.1(8) . . ?
N3 C34 C26 122.4(9) . . ?
N3 C34 C33 116.6(8) . . ?
C26 C34 C33 121.0(9) . . ?
O1 C35 C36 125.3(8) . . ?
O1 C35 C32 115.1(8) . . ?
C36 C35 C32 119.2(8) . . ?
C35 C36 C37 122.6(8) . . ?
C35 C36 H36 118.7 . . ?
C37 C36 H36 118.7 . . ?
O2 C37 C36 126.3(9) . . ?
O2 C37 C38 115.3(9) . . ?
C36 C37 C38 118.4(9) . . ?
F5 C38 F6 107.0(8) . . ?
F5 C38 C37 113.1(8) . . ?
F6 C38 C37 110.4(8) . . ?
F5 C38 C39 107.3(8) . . ?
F6 C38 C39 104.9(8) . . ?
C37 C38 C39 113.7(9) . . ?
F9 C39 F8 108.6(9) . . ?
F9 C39 F7 109.3(10) . . ?
F8 C39 F7 106.0(9) . . ?
F9 C39 C38 113.2(9) . . ?
F8 C39 C38 111.5(9) . . ?
F7 C39 C38 108.0(9) . . ?
N5 C40 C41 120.1(10) . . ?
N5 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.3(10) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C41 118.2(10) . . ?
C43 C42 H42 120.9 . . ?
C41 C42 H42 120.9 . . ?
C42 C43 C44 122.2(11) . . ?
C42 C43 H43 118.9 . . ?
C44 C43 H43 118.9 . . ?
N5 C44 C43 118.2(10) . . ?
N5 C44 C45 114.5(9) . . ?
C43 C44 C45 127.3(10) . . ?
C50 C45 C46 117.9(9) . . ?
C50 C45 C44 126.3(10) . . ?
C46 C45 C44 115.7(9) . . ?
C47 C46 C45 119.3(9) . . ?
C47 C46 Ir2 126.3(7) . . ?
C45 C46 Ir2 114.2(7) . . ?
C48 C47 C46 119.7(9) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 F11 120.2(9) . . ?
C47 C48 C49 124.1(10) . . ?
F11 C48 C49 115.7(10) . . ?
C48 C49 C50 114.3(10) . . ?
C48 C49 H49 122.9 . . ?
C50 C49 H49 122.9 . . ?
F10 C50 C45 120.5(10) . . ?
F10 C50 C49 114.9(10) . . ?
C45 C50 C49 124.6(10) . . ?
N6 C51 C52 123.7(9) . . ?
N6 C51 H51 118.1 . . ?
C52 C51 H51 118.1 . . ?
C53 C52 C51 117.2(9) . . ?
C53 C52 H52 121.4 . . ?
C51 C52 H52 121.4 . . ?
C54 C53 C52 120.1(9) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 120.7(9) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 H54 119.6 . . ?
N6 C55 C54 119.5(8) . . ?
N6 C55 C56 113.0(8) . . ?
C54 C55 C56 127.4(9) . . ?
C61 C56 C57 118.1(9) . . ?
C61 C56 C55 126.0(9) . . ?
C57 C56 C55 115.8(8) . . ?
C58 C57 C56 119.7(8) . . ?
C58 C57 Ir2 126.2(7) . . ?
C56 C57 Ir2 114.1(6) . . ?
C57 C58 C59 117.4(9) . . ?
C57 C58 H58 121.3 . . ?
C59 C58 H58 121.3 . . ?
C60 C59 F13 119.2(9) . . ?
C60 C59 C58 124.1(9) . . ?
F13 C59 C58 116.7(9) . . ?
C61 C60 C59 116.4(9) . . ?
C61 C60 H60 121.8 . . ?
C59 C60 H60 121.8 . . ?
F12 C61 C60 115.2(8) . . ?
F12 C61 C56 120.8(9) . . ?
C60 C61 C56 124.0(9) . . ?
N7 C62 C63 123.7(12) . . ?
N7 C62 H62 118.1 . . ?
C63 C62 H62 118.1 . . ?
C64 C63 C62 118.8(13) . . ?
C64 C63 H63 120.6 . . ?
C62 C63 H63 120.6 . . ?
C63 C64 C65 119.9(11) . . ?
C63 C64 H64 120.0 . . ?
C65 C64 H64 120.0 . . ?
C73 C65 C64 116.7(11) . . ?
C73 C65 C66 118.3(12) . . ?
C64 C65 C66 124.8(11) . . ?
C67 C66 C65 122.7(12) . . ?
C67 C66 H66 118.6 . . ?
C65 C66 H66 118.6 . . ?
C66 C67 C68 120.5(12) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C72 C68 C69 119.6(10) . . ?
C72 C68 C67 118.6(12) . . ?
C69 C68 C67 121.8(10) . . ?
C70 C69 C68 117.6(9) . . ?
C70 C69 H69 121.2 . . ?
C68 C69 H69 121.2 . . ?
C69 C70 C71 120.8(11) . . ?
C69 C70 H70 119.6 . . ?
C71 C70 H70 119.6 . . ?
N8 C71 C70 122.5(9) . . ?
N8 C71 C74 120.4(8) . . ?
C70 C71 C74 116.6(9) . . ?
N8 C72 C68 122.4(10) . . ?
N8 C72 C73 116.6(9) . . ?
C68 C72 C73 121.0(9) . . ?
N7 C73 C65 122.0(11) . . ?
N7 C73 C72 119.2(9) . . ?
C65 C73 C72 118.8(10) . . ?
O3 C74 C75 126.7(9) . . ?
O3 C74 C71 113.7(8) . . ?
C75 C74 C71 119.0(8) . . ?
C74 C75 C76 122.2(9) . . ?
C74 C75 H75 118.9 . . ?
C76 C75 H75 118.9 . . ?
O4 C76 C75 127.5(9) . . ?
O4 C76 C77 113.6(9) . . ?
C75 C76 C77 118.9(9) . . ?
F15 C77 C78 116.1(13) . . ?
F15 C77 F14 103.6(10) . . ?
C78 C77 F14 97.2(15) . . ?
F15 C77 C76 111.6(9) . . ?
C78 C77 C76 117.3(11) . . ?
F14 C77 C76 108.8(9) . . ?
F16 C78 F17 108.4(14) . . ?
F16 C78 C77 119.2(18) . . ?
F17 C78 C77 113.9(14) . . ?
F16 C78 F18 109.4(17) . . ?
F17 C78 F18 104.6(18) . . ?
C77 C78 F18 100.1(16) . . ?
N9 C79 C80 122.3(10) . . ?
N9 C79 H79 118.9 . . ?
C80 C79 H79 118.9 . . ?
C79 C80 C81 119.8(10) . . ?
C79 C80 H80 120.1 . . ?
C81 C80 H80 120.1 . . ?
C80 C81 C82 118.7(10) . . ?
C80 C81 H81 120.6 . . ?
C82 C81 H81 120.6 . . ?
C81 C82 C83 119.9(10) . . ?
C81 C82 H82 120.1 . . ?
C83 C82 H82 120.1 . . ?
N9 C83 C82 120.1(9) . . ?
N9 C83 C84 112.2(8) . . ?
C82 C83 C84 127.7(10) . . ?
C89 C84 C85 118.2(10) . . ?
C89 C84 C83 125.9(10) . . ?
C85 C84 C83 116.0(9) . . ?
C86 C85 C84 118.9(9) . . ?
C86 C85 Ir3 126.8(7) . . ?
C84 C85 Ir3 114.3(7) . . ?
C87 C86 C85 118.7(9) . . ?
C87 C86 H86 120.7 . . ?
C85 C86 H86 120.7 . . ?
F20 C87 C88 117.4(11) . . ?
F20 C87 C86 118.4(10) . . ?
C88 C87 C86 124.0(10) . . ?
C87 C88 C89 115.7(12) . . ?
C87 C88 H88 122.2 . . ?
C89 C88 H88 122.2 . . ?
C88 C89 C84 124.5(11) . . ?
C88 C89 F19 115.2(11) . . ?
C84 C89 F19 120.3(10) . . ?
N10 C90 C91 123.6(10) . . ?
N10 C90 H90 118.2 . . ?
C91 C90 H90 118.2 . . ?
C92 C91 C90 117.3(10) . . ?
C92 C91 H91 121.4 . . ?
C90 C91 H91 121.4 . . ?
C91 C92 C93 120.1(10) . . ?
C91 C92 H92 120.0 . . ?
C93 C92 H92 120.0 . . ?
C92 C93 C94 120.1(11) . . ?
C92 C93 H93 119.9 . . ?
C94 C93 H93 119.9 . . ?
N10 C94 C93 118.7(10) . . ?
N10 C94 C95 114.6(9) . . ?
C93 C94 C95 126.7(10) . . ?
C100 C95 C96 117.2(9) . . ?
C100 C95 C94 127.5(9) . . ?
C96 C95 C94 115.3(10) . . ?
C97 C96 C95 118.2(10) . . ?
C97 C96 Ir3 127.5(8) . . ?
C95 C96 Ir3 113.4(7) . . ?
C98 C97 C96 119.5(10) . . ?
C98 C97 H97 120.3 . . ?
C96 C97 H97 120.3 . . ?
C99 C98 C97 124.4(10) . . ?
C99 C98 F22 116.9(11) . . ?
C97 C98 F22 118.5(11) . . ?
C98 C99 C100 114.4(11) . . ?
C98 C99 H99 122.8 . . ?
C100 C99 H99 122.8 . . ?
C95 C100 F21 119.7(10) . . ?
C95 C100 C99 126.0(10) . . ?
F21 C100 C99 114.2(10) . . ?
N11 C101 C102 121.8(10) . . ?
N11 C101 H101 119.1 . . ?
C102 C101 H101 119.1 . . ?
C103 C102 C101 120.0(11) . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C103 C104 120.3(10) . . ?
C102 C103 H103 119.9 . . ?
C104 C103 H103 119.9 . . ?
C103 C104 C112 117.5(10) . . ?
C103 C104 C105 123.9(10) . . ?
C112 C104 C105 118.5(10) . . ?
C106 C105 C104 120.9(10) . . ?
C106 C105 H105 119.6 . . ?
C104 C105 H105 119.6 . . ?
C105 C106 C107 122.8(10) . . ?
C105 C106 H106 118.6 . . ?
C107 C106 H106 118.6 . . ?
C111 C107 C108 116.7(9) . . ?
C111 C107 C106 117.9(10) . . ?
C108 C107 C106 125.4(10) . . ?
C109 C108 C107 119.7(10) . . ?
C109 C108 H108 120.1 . . ?
C107 C108 H108 120.1 . . ?
C108 C109 C110 120.5(10) . . ?
C108 C109 H109 119.7 . . ?
C110 C109 H109 119.7 . . ?
N12 C110 C109 122.9(9) . . ?
N12 C110 C113 121.0(8) . . ?
C109 C110 C113 115.9(8) . . ?
N12 C111 C107 124.1(9) . . ?
N12 C111 C112 116.6(9) . . ?
C107 C111 C112 119.3(9) . . ?
N11 C112 C104 121.0(9) . . ?
N11 C112 C111 118.4(9) . . ?
C104 C112 C111 120.5(10) . . ?
O5 C113 C114 127.2(9) . . ?
O5 C113 C110 113.8(8) . . ?
C114 C113 C110 119.0(8) . . ?
C113 C114 C115 120.7(9) . . ?
C113 C114 H114 119.7 . . ?
C115 C114 H114 119.7 . . ?
O6 C115 C114 128.4(9) . . ?
O6 C115 C116 116.7(9) . . ?
C114 C115 C116 114.9(9) . . ?
F24 C116 F23 104.2(9) . . ?
F24 C116 C117 114.6(8) . . ?
F23 C116 C117 90.9(9) . . ?
F24 C116 C115 116.7(9) . . ?
F23 C116 C115 109.1(9) . . ?
C117 C116 C115 117.0(9) . . ?
F24 C116 C118 94.0(9) . . ?
F23 C116 C118 121.9(10) . . ?
C117 C116 C118 32.9(7) . . ?
C115 C116 C118 110.4(9) . . ?
F25 C117 F26 106.7(10) . . ?
F25 C117 F27 107.3(10) . . ?
F26 C117 F27 108.1(10) . . ?
F25 C117 C116 114.2(9) . . ?
F26 C117 C116 112.0(10) . . ?
F27 C117 C116 108.2(9) . . ?
F25' C118 F27' 103.8(11) . . ?
F25' C118 F26' 104.1(11) . . ?
F27' C118 F26' 104.5(11) . . ?
F25' C118 C116 117.2(11) . . ?
F27' C118 C116 112.6(11) . . ?
F26' C118 C116 113.3(10) . . ?
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 C18 2.010(9) . ?
Ir1 C7 2.010(9) . ?
Ir1 N1 2.031(8) . ?
Ir1 N2 2.045(8) . ?
Ir1 N3 2.124(8) . ?
Ir1 N4 2.192(7) . ?
Ir2 C46 2.009(9) . ?
Ir2 C57 2.015(9) . ?
Ir2 N5 2.046(7) . ?
Ir2 N6 2.049(8) . ?
Ir2 N7 2.133(8) . ?
Ir2 N8 2.189(7) . ?
Ir3 C85 2.003(9) . ?
Ir3 C96 2.009(10) . ?
Ir3 N9 2.037(7) . ?
Ir3 N10 2.054(8) . ?
Ir3 N11 2.147(7) . ?
Ir3 N12 2.174(8) . ?
Gd1 O2 2.348(6) . ?
Gd1 O5 2.352(6) . ?
Gd1 O3 2.353(6) . ?
Gd1 O1 2.363(6) . ?
Gd1 O6 2.374(6) . ?
Gd1 O4 2.374(6) . ?
Gd1 Cl1 2.597(2) . ?
N1 C5 1.361(11) . ?
N1 C1 1.365(11) . ?
N2 C12 1.352(11) . ?
N2 C16 1.376(11) . ?
N3 C23 1.348(11) . ?
N3 C34 1.382(11) . ?
N4 C32 1.353(10) . ?
N4 C33 1.361(10) . ?
N5 C40 1.353(12) . ?
N5 C44 1.363(12) . ?
N6 C51 1.333(11) . ?
N6 C55 1.370(11) . ?
N7 C62 1.317(13) . ?
N7 C73 1.352(12) . ?
N8 C71 1.349(12) . ?
N8 C72 1.382(11) . ?
N9 C79 1.354(11) . ?
N9 C83 1.371(12) . ?
N10 C94 1.336(12) . ?
N10 C90 1.343(11) . ?
N11 C101 1.317(12) . ?
N11 C112 1.384(12) . ?
N12 C110 1.357(11) . ?
N12 C111 1.380(11) . ?
O1 C35 1.269(10) . ?
O2 C37 1.265(10) . ?
O3 C74 1.265(10) . ?
O4 C76 1.260(11) . ?
O5 C113 1.263(10) . ?
O6 C115 1.245(11) . ?
C1 C2 1.386(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.451(13) . ?
C6 C11 1.416(14) . ?
C6 C7 1.424(13) . ?
C7 C8 1.374(13) . ?
C8 C9 1.360(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.348(15) . ?
C9 F2 1.377(12) . ?
C10 C11 1.364(14) . ?
C10 H10 0.9500 . ?
C11 F1 1.354(11) . ?
C12 C13 1.391(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.363(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.377(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.495(13) . ?
C17 C22 1.380(12) . ?
C17 C18 1.397(12) . ?
C18 C19 1.393(12) . ?
C19 C20 1.366(12) . ?
C19 H19 0.9500 . ?
C20 F4 1.377(10) . ?
C20 C21 1.382(13) . ?
C21 C22 1.381(12) . ?
C21 H21 0.9500 . ?
C22 F3 1.351(10) . ?
C23 C24 1.396(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(12) . ?
C25 H25 0.9500 . ?
C26 C34 1.408(12) . ?
C26 C27 1.414(13) . ?
C27 C28 1.375(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.419(11) . ?
C28 H28 0.9500 . ?
C29 C33 1.400(12) . ?
C29 C30 1.430(12) . ?
C30 C31 1.399(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(12) . ?
C31 H31 0.9500 . ?
C32 C35 1.484(11) . ?
C33 C34 1.419(12) . ?
C35 C36 1.402(12) . ?
C36 C37 1.413(12) . ?
C36 H36 0.9500 . ?
C37 C38 1.505(13) . ?
C38 F5 1.353(10) . ?
C38 F6 1.379(11) . ?
C38 C39 1.531(14) . ?
C39 F9 1.298(11) . ?
C39 F8 1.332(11) . ?
C39 F7 1.344(12) . ?
C40 C41 1.412(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(14) . ?
C41 H41 0.9500 . ?
C42 C43 1.349(14) . ?
C42 H42 0.9500 . ?
C43 C44 1.426(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.441(13) . ?
C45 C50 1.377(14) . ?
C45 C46 1.405(12) . ?
C46 C47 1.397(12) . ?
C47 C48 1.363(13) . ?
C47 H47 0.9500 . ?
C48 F11 1.366(11) . ?
C48 C49 1.388(13) . ?
C49 C50 1.404(15) . ?
C49 H49 0.9500 . ?
C50 F10 1.366(11) . ?
C51 C52 1.388(12) . ?
C51 H51 0.9500 . ?
C52 C53 1.380(13) . ?
C52 H52 0.9500 . ?
C53 C54 1.364(13) . ?
C53 H53 0.9500 . ?
C54 C55 1.390(12) . ?
C54 H54 0.9500 . ?
C55 C56 1.464(12) . ?
C56 C61 1.371(12) . ?
C56 C57 1.422(11) . ?
C57 C58 1.392(12) . ?
C58 C59 1.398(12) . ?
C58 H58 0.9500 . ?
C59 C60 1.367(13) . ?
C59 F13 1.376(10) . ?
C60 C61 1.365(13) . ?
C60 H60 0.9500 . ?
C61 F12 1.360(10) . ?
C62 C63 1.396(14) . ?
C62 H62 0.9500 . ?
C63 C64 1.350(17) . ?
C63 H63 0.9500 . ?
C64 C65 1.427(16) . ?
C64 H64 0.9500 . ?
C65 C73 1.417(13) . ?
C65 C66 1.432(16) . ?
C66 C67 1.328(17) . ?
C66 H66 0.9500 . ?
C67 C68 1.446(15) . ?
C67 H67 0.9500 . ?
C68 C72 1.392(13) . ?
C68 C69 1.421(15) . ?
C69 C70 1.358(13) . ?
C69 H69 0.9500 . ?
C70 C71 1.414(13) . ?
C70 H70 0.9500 . ?
C71 C74 1.512(13) . ?
C72 C73 1.434(14) . ?
C74 C75 1.378(12) . ?
C75 C76 1.389(13) . ?
C75 H75 0.9500 . ?
C76 C77 1.538(14) . ?
C77 F15 1.306(12) . ?
C77 C78 1.374(18) . ?
C77 F14 1.489(13) . ?
C78 F16 1.29(2) . ?
C78 F17 1.351(14) . ?
C78 F18 1.45(3) . ?
C79 C80 1.373(12) . ?
C79 H79 0.9500 . ?
C80 C81 1.383(14) . ?
C80 H80 0.9500 . ?
C81 C82 1.392(13) . ?
C81 H81 0.9500 . ?
C82 C83 1.404(13) . ?
C82 H82 0.9500 . ?
C83 C84 1.469(13) . ?
C84 C89 1.374(15) . ?
C84 C85 1.409(13) . ?
C85 C86 1.401(12) . ?
C86 C87 1.379(14) . ?
C86 H86 0.9500 . ?
C87 F20 1.367(11) . ?
C87 C88 1.367(15) . ?
C88 C89 1.371(15) . ?
C88 H88 0.9500 . ?
C89 F19 1.386(12) . ?
C90 C91 1.371(13) . ?
C90 H90 0.9500 . ?
C91 C92 1.369(14) . ?
C91 H91 0.9500 . ?
C92 C93 1.380(15) . ?
C92 H92 0.9500 . ?
C93 C94 1.408(13) . ?
C93 H93 0.9500 . ?
C94 C95 1.446(14) . ?
C95 C100 1.360(14) . ?
C95 C96 1.428(12) . ?
C96 C97 1.399(13) . ?
C97 C98 1.371(14) . ?
C97 H97 0.9500 . ?
C98 C99 1.363(16) . ?
C98 F22 1.372(11) . ?
C99 C100 1.384(16) . ?
C99 H99 0.9500 . ?
C100 F21 1.378(11) . ?
C101 C102 1.382(13) . ?
C101 H101 0.9500 . ?
C102 C103 1.356(14) . ?
C102 H102 0.9500 . ?
C103 C104 1.395(14) . ?
C103 H103 0.9500 . ?
C104 C112 1.397(13) . ?
C104 C105 1.423(14) . ?
C105 C106 1.339(13) . ?
C105 H105 0.9500 . ?
C106 C107 1.423(13) . ?
C106 H106 0.9500 . ?
C107 C111 1.409(13) . ?
C107 C108 1.409(14) . ?
C108 C109 1.353(13) . ?
C108 H108 0.9500 . ?
C109 C110 1.391(13) . ?
C109 H109 0.9500 . ?
C110 C113 1.520(12) . ?
C111 C112 1.441(13) . ?
C113 C114 1.395(12) . ?
C114 C115 1.397(13) . ?
C114 H114 0.9500 . ?
C115 C116 1.520(12) . ?
C116 F24 1.316(11) . ?
C116 F23 1.376(13) . ?
C116 C117 1.507(9) . ?
C116 C118 1.538(9) . ?
C117 F25 1.348(9) . ?
C117 F26 1.354(9) . ?
C117 F27 1.363(9) . ?
F25' C118 1.356(10) . ?
F26' C118 1.370(10) . ?
F27' C118 1.365(10) . ?
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
C18 Ir1 N1 C5 83.0(7) . . . . ?
C7 Ir1 N1 C5 2.9(6) . . . . ?
N2 Ir1 N1 C5 4(4) . . . . ?
N3 Ir1 N1 C5 -97.1(6) . . . . ?
N4 Ir1 N1 C5 -173.9(6) . . . . ?
C18 Ir1 N1 C1 -104.9(7) . . . . ?
C7 Ir1 N1 C1 175.0(7) . . . . ?
N2 Ir1 N1 C1 176(3) . . . . ?
N3 Ir1 N1 C1 75.0(7) . . . . ?
N4 Ir1 N1 C1 -1.8(7) . . . . ?
C18 Ir1 N2 C12 -176.0(8) . . . . ?
C7 Ir1 N2 C12 -95.1(8) . . . . ?
N1 Ir1 N2 C12 -96(3) . . . . ?
N3 Ir1 N2 C12 4.5(8) . . . . ?
N4 Ir1 N2 C12 81.7(7) . . . . ?
C18 Ir1 N2 C16 0.5(6) . . . . ?
C7 Ir1 N2 C16 81.4(7) . . . . ?
N1 Ir1 N2 C16 80(3) . . . . ?
N3 Ir1 N2 C16 -179.0(6) . . . . ?
N4 Ir1 N2 C16 -101.8(6) . . . . ?
C18 Ir1 N3 C23 -105(4) . . . . ?
C7 Ir1 N3 C23 -2.9(9) . . . . ?
N1 Ir1 N3 C23 76.4(8) . . . . ?
N2 Ir1 N3 C23 -98.5(8) . . . . ?
N4 Ir1 N3 C23 175.6(8) . . . . ?
C18 Ir1 N3 C34 73(4) . . . . ?
C7 Ir1 N3 C34 175.5(6) . . . . ?
N1 Ir1 N3 C34 -105.1(6) . . . . ?
N2 Ir1 N3 C34 79.9(6) . . . . ?
N4 Ir1 N3 C34 -5.9(6) . . . . ?
C18 Ir1 N4 C32 4.0(8) . . . . ?
C7 Ir1 N4 C32 -157(5) . . . . ?
N1 Ir1 N4 C32 -96.8(7) . . . . ?
N2 Ir1 N4 C32 83.3(7) . . . . ?
N3 Ir1 N4 C32 179.5(8) . . . . ?
C18 Ir1 N4 C33 -166.5(6) . . . . ?
C7 Ir1 N4 C33 32(5) . . . . ?
N1 Ir1 N4 C33 92.7(6) . . . . ?
N2 Ir1 N4 C33 -87.2(6) . . . . ?
N3 Ir1 N4 C33 9.0(6) . . . . ?
C46 Ir2 N5 C40 -179.2(8) . . . . ?
C57 Ir2 N5 C40 -93.3(7) . . . . ?
N6 Ir2 N5 C40 -132(3) . . . . ?
N7 Ir2 N5 C40 87.9(7) . . . . ?
N8 Ir2 N5 C40 10.4(7) . . . . ?
C46 Ir2 N5 C44 3.4(7) . . . . ?
C57 Ir2 N5 C44 89.4(7) . . . . ?
N6 Ir2 N5 C44 51(3) . . . . ?
N7 Ir2 N5 C44 -89.4(7) . . . . ?
N8 Ir2 N5 C44 -166.9(6) . . . . ?
C46 Ir2 N6 C51 -93.7(7) . . . . ?
C57 Ir2 N6 C51 -179.5(8) . . . . ?
N5 Ir2 N6 C51 -140(3) . . . . ?
N7 Ir2 N6 C51 -0.4(8) . . . . ?
N8 Ir2 N6 C51 77.0(7) . . . . ?
C46 Ir2 N6 C55 86.6(7) . . . . ?
C57 Ir2 N6 C55 0.8(6) . . . . ?
N5 Ir2 N6 C55 40(3) . . . . ?
N7 Ir2 N6 C55 179.8(6) . . . . ?
N8 Ir2 N6 C55 -102.8(6) . . . . ?
C46 Ir2 N7 C62 -1.4(9) . . . . ?
C57 Ir2 N7 C62 -85(4) . . . . ?
N5 Ir2 N7 C62 78.8(8) . . . . ?
N6 Ir2 N7 C62 -97.3(8) . . . . ?
N8 Ir2 N7 C62 176.9(9) . . . . ?
C46 Ir2 N7 C73 176.3(7) . . . . ?
C57 Ir2 N7 C73 92(4) . . . . ?
N5 Ir2 N7 C73 -103.4(7) . . . . ?
N6 Ir2 N7 C73 80.5(7) . . . . ?
N8 Ir2 N7 C73 -5.3(6) . . . . ?
C46 Ir2 N8 C71 -174.4(17) . . . . ?
C57 Ir2 N8 C71 0.5(8) . . . . ?
N5 Ir2 N8 C71 -96.5(8) . . . . ?
N6 Ir2 N8 C71 79.8(8) . . . . ?
N7 Ir2 N8 C71 175.9(8) . . . . ?
C46 Ir2 N8 C72 16(2) . . . . ?
C57 Ir2 N8 C72 -169.3(6) . . . . ?
N5 Ir2 N8 C72 93.8(6) . . . . ?
N6 Ir2 N8 C72 -89.9(6) . . . . ?
N7 Ir2 N8 C72 6.2(6) . . . . ?
C85 Ir3 N9 C79 179.5(8) . . . . ?
C96 Ir3 N9 C79 -97.9(8) . . . . ?
N10 Ir3 N9 C79 -155(4) . . . . ?
N11 Ir3 N9 C79 83.9(7) . . . . ?
N12 Ir3 N9 C79 6.6(8) . . . . ?
C85 Ir3 N9 C83 7.0(7) . . . . ?
C96 Ir3 N9 C83 89.6(7) . . . . ?
N10 Ir3 N9 C83 33(4) . . . . ?
N11 Ir3 N9 C83 -88.6(7) . . . . ?
N12 Ir3 N9 C83 -165.9(7) . . . . ?
C85 Ir3 N10 C94 79.6(8) . . . . ?
C96 Ir3 N10 C94 -3.3(8) . . . . ?
N9 Ir3 N10 C94 54(4) . . . . ?
N11 Ir3 N10 C94 175.2(8) . . . . ?
N12 Ir3 N10 C94 -107.4(8) . . . . ?
C85 Ir3 N10 C90 -101.2(8) . . . . ?
C96 Ir3 N10 C90 175.9(9) . . . . ?
N9 Ir3 N10 C90 -127(4) . . . . ?
N11 Ir3 N10 C90 -5.6(8) . . . . ?
N12 Ir3 N10 C90 71.8(8) . . . . ?
C85 Ir3 N11 C101 -0.3(8) . . . . ?
C96 Ir3 N11 C101 -78(5) . . . . ?
N9 Ir3 N11 C101 79.7(8) . . . . ?
N10 Ir3 N11 C101 -96.3(8) . . . . ?
N12 Ir3 N11 C101 179.3(8) . . . . ?
C85 Ir3 N11 C112 176.4(6) . . . . ?
C96 Ir3 N11 C112 98(4) . . . . ?
N9 Ir3 N11 C112 -103.6(6) . . . . ?
N10 Ir3 N11 C112 80.5(6) . . . . ?
N12 Ir3 N11 C112 -3.9(6) . . . . ?
C85 Ir3 N12 C110 -180(33) . . . . ?
C96 Ir3 N12 C110 2.7(8) . . . . ?
N9 Ir3 N12 C110 -97.0(7) . . . . ?
N10 Ir3 N12 C110 81.4(7) . . . . ?
N11 Ir3 N12 C110 177.8(8) . . . . ?
C85 Ir3 N12 C111 7(3) . . . . ?
C96 Ir3 N12 C111 -170.5(6) . . . . ?
N9 Ir3 N12 C111 89.8(6) . . . . ?
N10 Ir3 N12 C111 -91.8(6) . . . . ?
N11 Ir3 N12 C111 4.6(6) . . . . ?
O2 Gd1 O1 C35 24.9(7) . . . . ?
O5 Gd1 O1 C35 84.9(8) . . . . ?
O3 Gd1 O1 C35 -122.7(7) . . . . ?
O6 Gd1 O1 C35 -23.0(9) . . . . ?
O4 Gd1 O1 C35 -60.4(7) . . . . ?
Cl1 Gd1 O1 C35 157.8(7) . . . . ?
O5 Gd1 O2 C37 -149.5(8) . . . . ?
O3 Gd1 O2 C37 85.2(9) . . . . ?
O1 Gd1 O2 C37 -20.1(8) . . . . ?
O6 Gd1 O2 C37 137.7(8) . . . . ?
O4 Gd1 O2 C37 55.4(8) . . . . ?
Cl1 Gd1 O2 C37 -86.0(8) . . . . ?
O2 Gd1 O3 C74 -1.8(9) . . . . ?
O5 Gd1 O3 C74 -115.5(7) . . . . ?
O1 Gd1 O3 C74 92.1(7) . . . . ?
O6 Gd1 O3 C74 -56.9(7) . . . . ?
O4 Gd1 O3 C74 29.1(7) . . . . ?
Cl1 Gd1 O3 C74 171.2(7) . . . . ?
O2 Gd1 O4 C76 145.7(8) . . . . ?
O5 Gd1 O4 C76 99.9(9) . . . . ?
O3 Gd1 O4 C76 -18.8(8) . . . . ?
O1 Gd1 O4 C76 -139.9(8) . . . . ?
O6 Gd1 O4 C76 58.1(8) . . . . ?
Cl1 Gd1 O4 C76 -79.2(8) . . . . ?
O2 Gd1 O5 C113 -63.0(8) . . . . ?
O3 Gd1 O5 C113 87.9(8) . . . . ?
O1 Gd1 O5 C113 -121.8(8) . . . . ?
O6 Gd1 O5 C113 27.9(8) . . . . ?
O4 Gd1 O5 C113 -15.9(10) . . . . ?
Cl1 Gd1 O5 C113 163.5(8) . . . . ?
O2 Gd1 O6 C115 56.4(9) . . . . ?
O5 Gd1 O6 C115 -19.0(9) . . . . ?
O3 Gd1 O6 C115 -148.5(10) . . . . ?
O1 Gd1 O6 C115 101.6(10) . . . . ?
O4 Gd1 O6 C115 137.6(10) . . . . ?
Cl1 Gd1 O6 C115 -79.4(10) . . . . ?
C5 N1 C1 C2 2.0(12) . . . . ?
Ir1 N1 C1 C2 -169.9(6) . . . . ?
N1 C1 C2 C3 -0.8(13) . . . . ?
C1 C2 C3 C4 -0.2(14) . . . . ?
C2 C3 C4 C5 0.0(14) . . . . ?
C1 N1 C5 C4 -2.2(12) . . . . ?
Ir1 N1 C5 C4 170.1(6) . . . . ?
C1 N1 C5 C6 -179.1(7) . . . . ?
Ir1 N1 C5 C6 -6.8(9) . . . . ?
C3 C4 C5 N1 1.2(13) . . . . ?
C3 C4 C5 C6 177.6(9) . . . . ?
N1 C5 C6 C11 -170.1(9) . . . . ?
C4 C5 C6 C11 13.3(15) . . . . ?
N1 C5 C6 C7 8.4(11) . . . . ?
C4 C5 C6 C7 -168.2(9) . . . . ?
C11 C6 C7 C8 -3.1(13) . . . . ?
C5 C6 C7 C8 178.4(8) . . . . ?
C11 C6 C7 Ir1 172.4(7) . . . . ?
C5 C6 C7 Ir1 -6.1(10) . . . . ?
C18 Ir1 C7 C8 76.2(9) . . . . ?
N1 Ir1 C7 C8 176.7(9) . . . . ?
N2 Ir1 C7 C8 -3.2(9) . . . . ?
N3 Ir1 C7 C8 -99.4(9) . . . . ?
N4 Ir1 C7 C8 -122(5) . . . . ?
C18 Ir1 C7 C6 -98.7(7) . . . . ?
N1 Ir1 C7 C6 1.8(6) . . . . ?
N2 Ir1 C7 C6 -178.0(7) . . . . ?
N3 Ir1 C7 C6 85.7(7) . . . . ?
N4 Ir1 C7 C6 63(5) . . . . ?
C6 C7 C8 C9 5.2(15) . . . . ?
Ir1 C7 C8 C9 -169.5(8) . . . . ?
C7 C8 C9 C10 -5.1(19) . . . . ?
C7 C8 C9 F2 175.0(10) . . . . ?
C8 C9 C10 C11 2.4(19) . . . . ?
F2 C9 C10 C11 -177.6(10) . . . . ?
C9 C10 C11 F1 177.1(10) . . . . ?
C9 C10 C11 C6 -0.2(17) . . . . ?
C7 C6 C11 F1 -176.6(8) . . . . ?
C5 C6 C11 F1 1.8(14) . . . . ?
C7 C6 C11 C10 0.6(15) . . . . ?
C5 C6 C11 C10 179.0(10) . . . . ?
C16 N2 C12 C13 1.8(13) . . . . ?
Ir1 N2 C12 C13 178.2(7) . . . . ?
N2 C12 C13 C14 0.1(15) . . . . ?
C12 C13 C14 C15 -1.7(16) . . . . ?
C13 C14 C15 C16 1.3(16) . . . . ?
C12 N2 C16 C15 -2.2(13) . . . . ?
Ir1 N2 C16 C15 -178.9(7) . . . . ?
C12 N2 C16 C17 175.9(8) . . . . ?
Ir1 N2 C16 C17 -0.9(9) . . . . ?
C14 C15 C16 N2 0.7(14) . . . . ?
C14 C15 C16 C17 -177.1(9) . . . . ?
N2 C16 C17 C22 -175.6(8) . . . . ?
C15 C16 C17 C22 2.3(15) . . . . ?
N2 C16 C17 C18 0.9(11) . . . . ?
C15 C16 C17 C18 178.8(9) . . . . ?
C22 C17 C18 C19 0.3(13) . . . . ?
C16 C17 C18 C19 -176.3(7) . . . . ?
C22 C17 C18 Ir1 176.1(7) . . . . ?
C16 C17 C18 Ir1 -0.5(10) . . . . ?
C7 Ir1 C18 C19 79.3(8) . . . . ?
N1 Ir1 C18 C19 0.6(8) . . . . ?
N2 Ir1 C18 C19 175.5(8) . . . . ?
N3 Ir1 C18 C19 -178(100) . . . . ?
N4 Ir1 C18 C19 -99.5(8) . . . . ?
C7 Ir1 C18 C17 -96.2(7) . . . . ?
N1 Ir1 C18 C17 -174.9(7) . . . . ?
N2 Ir1 C18 C17 0.0(6) . . . . ?
N3 Ir1 C18 C17 7(4) . . . . ?
N4 Ir1 C18 C17 85.0(7) . . . . ?
C17 C18 C19 C20 0.7(13) . . . . ?
Ir1 C18 C19 C20 -174.7(7) . . . . ?
C18 C19 C20 F4 176.2(7) . . . . ?
C18 C19 C20 C21 -1.3(14) . . . . ?
C19 C20 C21 C22 0.8(14) . . . . ?
F4 C20 C21 C22 -176.8(8) . . . . ?
C18 C17 C22 F3 178.4(8) . . . . ?
C16 C17 C22 F3 -5.3(14) . . . . ?
C18 C17 C22 C21 -0.8(14) . . . . ?
C16 C17 C22 C21 175.5(8) . . . . ?
C20 C21 C22 F3 -178.9(8) . . . . ?
C20 C21 C22 C17 0.3(14) . . . . ?
C34 N3 C23 C24 -1.2(14) . . . . ?
Ir1 N3 C23 C24 177.2(7) . . . . ?
N3 C23 C24 C25 0.1(16) . . . . ?
C23 C24 C25 C26 1.5(16) . . . . ?
C24 C25 C26 C34 -1.8(14) . . . . ?
C24 C25 C26 C27 178.0(10) . . . . ?
C25 C26 C27 C28 176.2(9) . . . . ?
C34 C26 C27 C28 -4.0(14) . . . . ?
C26 C27 C28 C29 4.0(15) . . . . ?
C27 C28 C29 C33 -1.1(14) . . . . ?
C27 C28 C29 C30 -179.1(9) . . . . ?
C33 C29 C30 C31 7.0(13) . . . . ?
C28 C29 C30 C31 -175.0(8) . . . . ?
C29 C30 C31 C32 0.4(13) . . . . ?
C33 N4 C32 C31 5.8(13) . . . . ?
Ir1 N4 C32 C31 -164.0(6) . . . . ?
C33 N4 C32 C35 -165.5(8) . . . . ?
Ir1 N4 C32 C35 24.7(12) . . . . ?
C30 C31 C32 N4 -7.0(13) . . . . ?
C30 C31 C32 C35 164.6(8) . . . . ?
C32 N4 C33 C29 2.2(13) . . . . ?
Ir1 N4 C33 C29 173.6(7) . . . . ?
C32 N4 C33 C34 177.3(8) . . . . ?
Ir1 N4 C33 C34 -11.3(10) . . . . ?
C28 C29 C33 N4 173.5(8) . . . . ?
C30 C29 C33 N4 -8.5(13) . . . . ?
C28 C29 C33 C34 -1.6(13) . . . . ?
C30 C29 C33 C34 176.4(8) . . . . ?
C23 N3 C34 C26 0.9(13) . . . . ?
Ir1 N3 C34 C26 -177.7(7) . . . . ?
C23 N3 C34 C33 -179.4(8) . . . . ?
Ir1 N3 C34 C33 2.0(10) . . . . ?
C25 C26 C34 N3 0.6(13) . . . . ?
C27 C26 C34 N3 -179.2(8) . . . . ?
C25 C26 C34 C33 -179.1(8) . . . . ?
C27 C26 C34 C33 1.0(13) . . . . ?
N4 C33 C34 N3 6.6(12) . . . . ?
C29 C33 C34 N3 -178.1(8) . . . . ?
N4 C33 C34 C26 -173.7(8) . . . . ?
C29 C33 C34 C26 1.7(13) . . . . ?
Gd1 O1 C35 C36 -21.7(13) . . . . ?
Gd1 O1 C35 C32 151.8(6) . . . . ?
N4 C32 C35 O1 64.4(11) . . . . ?
C31 C32 C35 O1 -107.2(9) . . . . ?
N4 C32 C35 C36 -121.8(9) . . . . ?
C31 C32 C35 C36 66.6(11) . . . . ?
O1 C35 C36 C37 -0.1(14) . . . . ?
C32 C35 C36 C37 -173.2(8) . . . . ?
Gd1 O2 C37 C36 12.2(14) . . . . ?
Gd1 O2 C37 C38 -165.5(6) . . . . ?
C35 C36 C37 O2 4.8(15) . . . . ?
C35 C36 C37 C38 -177.5(8) . . . . ?
O2 C37 C38 F5 -159.1(8) . . . . ?
C36 C37 C38 F5 23.0(13) . . . . ?
O2 C37 C38 F6 -39.3(11) . . . . ?
C36 C37 C38 F6 142.8(8) . . . . ?
O2 C37 C38 C39 78.2(11) . . . . ?
C36 C37 C38 C39 -99.7(10) . . . . ?
F5 C38 C39 F9 176.5(9) . . . . ?
F6 C38 C39 F9 63.0(11) . . . . ?
C37 C38 C39 F9 -57.6(13) . . . . ?
F5 C38 C39 F8 53.7(12) . . . . ?
F6 C38 C39 F8 -59.8(11) . . . . ?
C37 C38 C39 F8 179.5(9) . . . . ?
F5 C38 C39 F7 -62.4(11) . . . . ?
F6 C38 C39 F7 -175.9(8) . . . . ?
C37 C38 C39 F7 63.5(11) . . . . ?
C44 N5 C40 C41 2.3(13) . . . . ?
Ir2 N5 C40 C41 -174.9(6) . . . . ?
N5 C40 C41 C42 -1.4(14) . . . . ?
C40 C41 C42 C43 -0.7(15) . . . . ?
C41 C42 C43 C44 1.8(16) . . . . ?
C40 N5 C44 C43 -1.2(13) . . . . ?
Ir2 N5 C44 C43 176.3(7) . . . . ?
C40 N5 C44 C45 179.7(8) . . . . ?
Ir2 N5 C44 C45 -2.8(10) . . . . ?
C42 C43 C44 N5 -1.0(15) . . . . ?
C42 C43 C44 C45 178.0(10) . . . . ?
N5 C44 C45 C50 177.6(10) . . . . ?
C43 C44 C45 C50 -1.4(17) . . . . ?
N5 C44 C45 C46 -0.1(13) . . . . ?
C43 C44 C45 C46 -179.0(9) . . . . ?
C50 C45 C46 C47 -0.3(14) . . . . ?
C44 C45 C46 C47 177.5(9) . . . . ?
C50 C45 C46 Ir2 -174.9(8) . . . . ?
C44 C45 C46 Ir2 2.9(11) . . . . ?
C57 Ir2 C46 C47 86.8(8) . . . . ?
N5 Ir2 C46 C47 -177.5(9) . . . . ?
N6 Ir2 C46 C47 6.9(9) . . . . ?
N7 Ir2 C46 C47 -88.7(8) . . . . ?
N8 Ir2 C46 C47 -98.2(19) . . . . ?
C57 Ir2 C46 C45 -99.0(7) . . . . ?
N5 Ir2 C46 C45 -3.4(7) . . . . ?
N6 Ir2 C46 C45 -178.9(7) . . . . ?
N7 Ir2 C46 C45 85.5(7) . . . . ?
N8 Ir2 C46 C45 76(2) . . . . ?
C45 C46 C47 C48 -1.7(14) . . . . ?
Ir2 C46 C47 C48 172.2(7) . . . . ?
C46 C47 C48 F11 -178.0(9) . . . . ?
C46 C47 C48 C49 2.0(16) . . . . ?
C47 C48 C49 C50 -0.1(17) . . . . ?
F11 C48 C49 C50 179.8(9) . . . . ?
C46 C45 C50 F10 -178.6(9) . . . . ?
C44 C45 C50 F10 3.7(17) . . . . ?
C46 C45 C50 C49 2.4(17) . . . . ?
C44 C45 C50 C49 -175.2(11) . . . . ?
C48 C49 C50 F10 178.8(10) . . . . ?
C48 C49 C50 C45 -2.1(17) . . . . ?
C55 N6 C51 C52 0.7(14) . . . . ?
Ir2 N6 C51 C52 -179.1(7) . . . . ?
N6 C51 C52 C53 -1.1(15) . . . . ?
C51 C52 C53 C54 0.3(16) . . . . ?
C52 C53 C54 C55 0.8(16) . . . . ?
C51 N6 C55 C54 0.5(13) . . . . ?
Ir2 N6 C55 C54 -179.7(7) . . . . ?
C51 N6 C55 C56 177.7(8) . . . . ?
Ir2 N6 C55 C56 -2.5(10) . . . . ?
C53 C54 C55 N6 -1.2(15) . . . . ?
C53 C54 C55 C56 -178.0(10) . . . . ?
N6 C55 C56 C61 -176.4(8) . . . . ?
C54 C55 C56 C61 0.5(16) . . . . ?
N6 C55 C56 C57 3.6(11) . . . . ?
C54 C55 C56 C57 -179.4(9) . . . . ?
C61 C56 C57 C58 -1.5(12) . . . . ?
C55 C56 C57 C58 178.4(8) . . . . ?
C61 C56 C57 Ir2 177.0(7) . . . . ?
C55 C56 C57 Ir2 -3.0(10) . . . . ?
C46 Ir2 C57 C58 83.5(8) . . . . ?
N5 Ir2 C57 C58 3.5(8) . . . . ?
N6 Ir2 C57 C58 179.7(8) . . . . ?
N7 Ir2 C57 C58 168(4) . . . . ?
N8 Ir2 C57 C58 -95.7(7) . . . . ?
C46 Ir2 C57 C56 -95.0(6) . . . . ?
N5 Ir2 C57 C56 -174.9(6) . . . . ?
N6 Ir2 C57 C56 1.3(6) . . . . ?
N7 Ir2 C57 C56 -11(5) . . . . ?
N8 Ir2 C57 C56 85.9(6) . . . . ?
C56 C57 C58 C59 4.2(12) . . . . ?
Ir2 C57 C58 C59 -174.1(7) . . . . ?
C57 C58 C59 C60 -4.7(14) . . . . ?
C57 C58 C59 F13 176.2(8) . . . . ?
F13 C59 C60 C61 -178.7(8) . . . . ?
C58 C59 C60 C61 2.2(15) . . . . ?
C59 C60 C61 F12 180.0(8) . . . . ?
C59 C60 C61 C56 0.9(15) . . . . ?
C57 C56 C61 F12 179.8(7) . . . . ?
C55 C56 C61 F12 -0.2(14) . . . . ?
C57 C56 C61 C60 -1.2(14) . . . . ?
C55 C56 C61 C60 178.9(9) . . . . ?
C73 N7 C62 C63 -3.4(15) . . . . ?
Ir2 N7 C62 C63 174.3(8) . . . . ?
N7 C62 C63 C64 1.6(17) . . . . ?
C62 C63 C64 C65 2.0(17) . . . . ?
C63 C64 C65 C73 -3.4(16) . . . . ?
C63 C64 C65 C66 -178.3(11) . . . . ?
C73 C65 C66 C67 2.3(17) . . . . ?
C64 C65 C66 C67 177.1(11) . . . . ?
C65 C66 C67 C68 -1.4(18) . . . . ?
C66 C67 C68 C72 1.5(16) . . . . ?
C66 C67 C68 C69 -175.6(11) . . . . ?
C72 C68 C69 C70 2.6(14) . . . . ?
C67 C68 C69 C70 179.6(9) . . . . ?
C68 C69 C70 C71 1.1(14) . . . . ?
C72 N8 C71 C70 2.9(13) . . . . ?
Ir2 N8 C71 C70 -166.4(7) . . . . ?
C72 N8 C71 C74 -168.7(8) . . . . ?
Ir2 N8 C71 C74 22.0(12) . . . . ?
C69 C70 C71 N8 -4.1(15) . . . . ?
C69 C70 C71 C74 167.9(9) . . . . ?
C71 N8 C72 C68 0.9(12) . . . . ?
Ir2 N8 C72 C68 172.1(7) . . . . ?
C71 N8 C72 C73 -177.4(8) . . . . ?
Ir2 N8 C72 C73 -6.3(10) . . . . ?
C69 C68 C72 N8 -3.7(14) . . . . ?
C67 C68 C72 N8 179.2(8) . . . . ?
C69 C68 C72 C73 174.6(9) . . . . ?
C67 C68 C72 C73 -2.5(14) . . . . ?
C62 N7 C73 C65 1.7(14) . . . . ?
Ir2 N7 C73 C65 -176.3(7) . . . . ?
C62 N7 C73 C72 -178.2(9) . . . . ?
Ir2 N7 C73 C72 3.8(11) . . . . ?
C64 C65 C73 N7 1.6(15) . . . . ?
C66 C65 C73 N7 176.8(9) . . . . ?
C64 C65 C73 C72 -178.5(9) . . . . ?
C66 C65 C73 C72 -3.3(14) . . . . ?
N8 C72 C73 N7 1.8(13) . . . . ?
C68 C72 C73 N7 -176.6(9) . . . . ?
N8 C72 C73 C65 -178.1(8) . . . . ?
C68 C72 C73 C65 3.5(14) . . . . ?
Gd1 O3 C74 C75 -30.2(13) . . . . ?
Gd1 O3 C74 C71 141.0(7) . . . . ?
N8 C71 C74 O3 70.9(11) . . . . ?
C70 C71 C74 O3 -101.3(10) . . . . ?
N8 C71 C74 C75 -117.2(10) . . . . ?
C70 C71 C74 C75 70.7(11) . . . . ?
O3 C74 C75 C76 5.5(15) . . . . ?
C71 C74 C75 C76 -165.3(9) . . . . ?
Gd1 O4 C76 C75 8.4(16) . . . . ?
Gd1 O4 C76 C77 -170.8(6) . . . . ?
C74 C75 C76 O4 5.6(17) . . . . ?
C74 C75 C76 C77 -175.3(9) . . . . ?
O4 C76 C77 F15 -35.8(14) . . . . ?
C75 C76 C77 F15 144.9(10) . . . . ?
O4 C76 C77 C78 101.6(18) . . . . ?
C75 C76 C77 C78 -77.7(19) . . . . ?
O4 C76 C77 F14 -149.4(9) . . . . ?
C75 C76 C77 F14 31.3(13) . . . . ?
F15 C77 C78 F16 -170.3(16) . . . . ?
F14 C77 C78 F16 -61(2) . . . . ?
C76 C77 C78 F16 54(3) . . . . ?
F15 C77 C78 F17 -40(3) . . . . ?
F14 C77 C78 F17 69(2) . . . . ?
C76 C77 C78 F17 -175.8(16) . . . . ?
F15 C77 C78 F18 70.6(14) . . . . ?
F14 C77 C78 F18 179.6(11) . . . . ?
C76 C77 C78 F18 -64.8(17) . . . . ?
C83 N9 C79 C80 0.1(14) . . . . ?
Ir3 N9 C79 C80 -172.2(7) . . . . ?
N9 C79 C80 C81 0.3(15) . . . . ?
C79 C80 C81 C82 -1.7(15) . . . . ?
C80 C81 C82 C83 2.8(16) . . . . ?
C79 N9 C83 C82 1.0(14) . . . . ?
Ir3 N9 C83 C82 173.9(8) . . . . ?
C79 N9 C83 C84 178.7(8) . . . . ?
Ir3 N9 C83 C84 -8.5(11) . . . . ?
C81 C82 C83 N9 -2.5(16) . . . . ?
C81 C82 C83 C84 -179.8(10) . . . . ?
N9 C83 C84 C89 -174.8(11) . . . . ?
C82 C83 C84 C89 2.7(18) . . . . ?
N9 C83 C84 C85 5.2(13) . . . . ?
C82 C83 C84 C85 -177.3(10) . . . . ?
C89 C84 C85 C86 0.3(15) . . . . ?
C83 C84 C85 C86 -179.7(9) . . . . ?
C89 C84 C85 Ir3 -179.6(9) . . . . ?
C83 C84 C85 Ir3 0.4(12) . . . . ?
C96 Ir3 C85 C86 77.8(9) . . . . ?
N9 Ir3 C85 C86 176.3(9) . . . . ?
N10 Ir3 C85 C86 -1.6(9) . . . . ?
N11 Ir3 C85 C86 -97.5(9) . . . . ?
N12 Ir3 C85 C86 -100(3) . . . . ?
C96 Ir3 C85 C84 -102.3(8) . . . . ?
N9 Ir3 C85 C84 -3.8(7) . . . . ?
N10 Ir3 C85 C84 178.3(7) . . . . ?
N11 Ir3 C85 C84 82.5(7) . . . . ?
N12 Ir3 C85 C84 80(3) . . . . ?
C84 C85 C86 C87 -2.2(15) . . . . ?
Ir3 C85 C86 C87 177.7(8) . . . . ?
C85 C86 C87 F20 178.4(9) . . . . ?
C85 C86 C87 C88 3.4(18) . . . . ?
F20 C87 C88 C89 -177.6(11) . . . . ?
C86 C87 C88 C89 -2(2) . . . . ?
C87 C88 C89 C84 0(2) . . . . ?
C87 C88 C89 F19 178.8(11) . . . . ?
C85 C84 C89 C88 0.6(19) . . . . ?
C83 C84 C89 C88 -179.4(12) . . . . ?
C85 C84 C89 F19 -177.7(10) . . . . ?
C83 C84 C89 F19 2.3(18) . . . . ?
C94 N10 C90 C91 -1.7(16) . . . . ?
Ir3 N10 C90 C91 179.1(8) . . . . ?
N10 C90 C91 C92 0.8(16) . . . . ?
C90 C91 C92 C93 0.0(17) . . . . ?
C91 C92 C93 C94 0(2) . . . . ?
C90 N10 C94 C93 1.8(16) . . . . ?
Ir3 N10 C94 C93 -179.0(9) . . . . ?
C90 N10 C94 C95 -179.0(10) . . . . ?
Ir3 N10 C94 C95 0.2(13) . . . . ?
C92 C93 C94 N10 -1.0(19) . . . . ?
C92 C93 C94 C95 179.9(12) . . . . ?
N10 C94 C95 C100 -175.9(14) . . . . ?
C93 C94 C95 C100 3(2) . . . . ?
N10 C94 C95 C96 4.7(16) . . . . ?
C93 C94 C95 C96 -176.1(12) . . . . ?
C100 C95 C96 C97 2.9(18) . . . . ?
C94 C95 C96 C97 -177.6(10) . . . . ?
C100 C95 C96 Ir3 173.2(11) . . . . ?
C94 C95 C96 Ir3 -7.4(14) . . . . ?
C85 Ir3 C96 C97 78.3(9) . . . . ?
N9 Ir3 C96 C97 -1.1(10) . . . . ?
N10 Ir3 C96 C97 174.8(10) . . . . ?
N11 Ir3 C96 C97 157(4) . . . . ?
N12 Ir3 C96 C97 -102.0(9) . . . . ?
C85 Ir3 C96 C95 -90.9(9) . . . . ?
N9 Ir3 C96 C95 -170.3(8) . . . . ?
N10 Ir3 C96 C95 5.7(8) . . . . ?
N11 Ir3 C96 C95 -12(5) . . . . ?
N12 Ir3 C96 C95 88.9(8) . . . . ?
C95 C96 C97 C98 -2.7(16) . . . . ?
Ir3 C96 C97 C98 -171.3(9) . . . . ?
C96 C97 C98 C99 3(2) . . . . ?
C96 C97 C98 F22 178.7(10) . . . . ?
C97 C98 C99 C100 -4(2) . . . . ?
F22 C98 C99 C100 -179.5(13) . . . . ?
C96 C95 C100 F21 -179.7(13) . . . . ?
C94 C95 C100 F21 1(2) . . . . ?
C96 C95 C100 C99 -4(2) . . . . ?
C94 C95 C100 C99 176.4(15) . . . . ?
C98 C99 C100 C95 5(3) . . . . ?
C98 C99 C100 F21 -179.6(13) . . . . ?
C112 N11 C101 C102 -0.6(13) . . . . ?
Ir3 N11 C101 C102 176.0(7) . . . . ?
N11 C101 C102 C103 0.8(15) . . . . ?
C101 C102 C103 C104 -0.4(15) . . . . ?
C102 C103 C104 C112 -0.2(14) . . . . ?
C102 C103 C104 C105 -176.9(10) . . . . ?
C103 C104 C105 C106 178.3(10) . . . . ?
C112 C104 C105 C106 1.6(15) . . . . ?
C104 C105 C106 C107 -1.3(16) . . . . ?
C105 C106 C107 C111 1.9(15) . . . . ?
C105 C106 C107 C108 -176.4(10) . . . . ?
C111 C107 C108 C109 1.3(14) . . . . ?
C106 C107 C108 C109 179.6(9) . . . . ?
C107 C108 C109 C110 2.8(15) . . . . ?
C111 N12 C110 C109 5.3(12) . . . . ?
Ir3 N12 C110 C109 -167.8(7) . . . . ?
C111 N12 C110 C113 -168.7(8) . . . . ?
Ir3 N12 C110 C113 18.2(12) . . . . ?
C108 C109 C110 N12 -6.4(14) . . . . ?
C108 C109 C110 C113 167.9(9) . . . . ?
C110 N12 C111 C107 -1.0(12) . . . . ?
Ir3 N12 C111 C107 173.3(7) . . . . ?
C110 N12 C111 C112 -179.0(7) . . . . ?
Ir3 N12 C111 C112 -4.7(9) . . . . ?
C108 C107 C111 N12 -2.2(14) . . . . ?
C106 C107 C111 N12 179.4(8) . . . . ?
C108 C107 C111 C112 175.7(8) . . . . ?
C106 C107 C111 C112 -2.7(13) . . . . ?
C101 N11 C112 C104 -0.1(13) . . . . ?
Ir3 N11 C112 C104 -177.1(7) . . . . ?
C101 N11 C112 C111 179.8(8) . . . . ?
Ir3 N11 C112 C111 2.7(10) . . . . ?
C103 C104 C112 N11 0.4(14) . . . . ?
C105 C104 C112 N11 177.3(8) . . . . ?
C103 C104 C112 C111 -179.4(8) . . . . ?
C105 C104 C112 C111 -2.6(14) . . . . ?
N12 C111 C112 N11 1.4(12) . . . . ?
C107 C111 C112 N11 -176.7(8) . . . . ?
N12 C111 C112 C104 -178.8(8) . . . . ?
C107 C111 C112 C104 3.2(13) . . . . ?
Gd1 O5 C113 C114 -29.0(15) . . . . ?
Gd1 O5 C113 C110 148.3(6) . . . . ?
N12 C110 C113 O5 68.4(11) . . . . ?
C109 C110 C113 O5 -106.1(10) . . . . ?
N12 C110 C113 C114 -114.2(10) . . . . ?
C109 C110 C113 C114 71.4(12) . . . . ?
O5 C113 C114 C115 6.1(17) . . . . ?
C110 C113 C114 C115 -171.0(9) . . . . ?
Gd1 O6 C115 C114 10.1(18) . . . . ?
Gd1 O6 C115 C116 -171.3(7) . . . . ?
C113 C114 C115 O6 3.5(18) . . . . ?
C113 C114 C115 C116 -175.1(10) . . . . ?
O6 C115 C116 F24 -171.8(10) . . . . ?
C114 C115 C116 F24 6.9(15) . . . . ?
O6 C115 C116 F23 -54.2(13) . . . . ?
C114 C115 C116 F23 124.6(11) . . . . ?
O6 C115 C116 C117 47.1(14) . . . . ?
C114 C115 C116 C117 -134.1(10) . . . . ?
O6 C115 C116 C118 82.5(12) . . . . ?
C114 C115 C116 C118 -98.8(11) . . . . ?
F24 C116 C117 F25 160.8(10) . . . . ?
F23 C116 C117 F25 54.8(10) . . . . ?
C115 C116 C117 F25 -57.3(13) . . . . ?
C118 C116 C117 F25 -143.5(17) . . . . ?
F24 C116 C117 F26 39.3(13) . . . . ?
F23 C116 C117 F26 -66.7(10) . . . . ?
C115 C116 C117 F26 -178.8(10) . . . . ?
C118 C116 C117 F26 95.0(15) . . . . ?
F24 C116 C117 F27 -79.8(12) . . . . ?
F23 C116 C117 F27 174.2(9) . . . . ?
C115 C116 C117 F27 62.1(12) . . . . ?
C118 C116 C117 F27 -24.1(12) . . . . ?
F24 C116 C118 F25' -61.0(12) . . . . ?
F23 C116 C118 F25' -170.5(11) . . . . ?
C117 C116 C118 F25' 167.8(19) . . . . ?
C115 C116 C118 F25' 59.4(13) . . . . ?
F24 C116 C118 F27' 178.7(11) . . . . ?
F23 C116 C118 F27' 69.2(14) . . . . ?
C117 C116 C118 F27' 47.5(13) . . . . ?
C115 C116 C118 F27' -60.9(13) . . . . ?
F24 C116 C118 F26' 60.3(12) . . . . ?
F23 C116 C118 F26' -49.2(14) . . . . ?
C117 C116 C118 F26' -70.9(15) . . . . ?
C115 C116 C118 F26' -179.3(11) . . . . ?
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
1 -0.002 0.000 0.000 320.0 65.4
2 0.970 0.352 -0.035 3130.1 617.0
3 0.809 0.500 0.500 320.0 64.9
