#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:52:50 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179267 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/87/4318709.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_4318709
loop_
_publ_author_name
'Marie-Line Lehaire'
'Rosario Scopelliti'
'Kay Severin'
_publ_contact_author_address
;
Institut de Chimie Moléculaire et Biologique
Ecole Polytechnique Féderale de Lausanne
CH-1015 Lausanne
Switzerland
;
_publ_contact_author_email       kay.severin@epfl.ch
_publ_contact_author_fax         '+4121 693 9305'
_publ_contact_author_name        'Kay Severin'
_publ_contact_author_phone       '+4121 693 9302'
_publ_section_title
;
 Stabilization of Molecular LiF and LiFHF inside Metallamacrocyclic Hosts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5466
_journal_page_last               5474
_journal_paper_doi               10.1021/ic025749k
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C51 H61 F2 Ir3 Li N3 O6'
_chemical_formula_weight         1433.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.438(2)
_cell_length_b                   15.100(3)
_cell_length_c                   17.742(4)
_cell_measurement_reflns_used    3521
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      21.98375
_cell_measurement_theta_min      1.47255
_cell_volume                     9762(3)
_computing_cell_refinement       'Oxford Diffraction CrysAlis RED'
_computing_data_collection       'marresearch mar345'
_computing_data_reduction        'Oxford Diffraction CrysAlis RED'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'marresearch mar345'
_diffrn_measurement_method
'60 images with deltaphi = 3 deg. and exp. time = 180 sec.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            56251
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.38
_exptl_absorpt_coefficient_mu    8.218
_exptl_absorpt_correction_T_max  0.6070
_exptl_absorpt_correction_T_min  0.1360
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
; 
(See: Walker, N. & Stuart, D. (1983) Acta Cryst. A39, 158-166) 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.951
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             5504
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.844
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         8511
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0425
_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)+(0.0428P)²+37.3690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                6456
_reflns_number_total             8511
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025749k_s1_1.cif
_cod_data_source_block           3_LiFHF
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4318709
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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 0.199036(9) -0.04511(2) 0.20712(2) 0.03949(10) Uani 1 1 d . . .
Ir2 Ir 0.049376(9) -0.00864(3) 0.21662(2) 0.04048(11) Uani 1 1 d . . .
Ir3 Ir 0.130006(10) 0.04513(3) 0.46819(2) 0.04608(11) Uani 1 1 d . . .
F1 F 0.13317(17) 0.1698(5) 0.2535(4) 0.0710(18) Uani 1 1 d D . .
H1 H 0.139(4) 0.243(3) 0.243(9) 0.107 Uiso 1 1 d D . .
O1 O 0.14039(15) -0.0288(4) 0.2042(3) 0.0395(13) Uani 1 1 d . . .
O2 O 0.18247(15) -0.1651(4) 0.1614(4) 0.0434(14) Uani 1 1 d . . .
O3 O 0.07992(15) 0.0129(4) 0.3174(3) 0.0422(14) Uani 1 1 d . . .
O4 O 0.02598(16) -0.1016(5) 0.2887(4) 0.0494(16) Uani 1 1 d . . .
O5 O 0.15884(15) 0.0120(4) 0.3663(3) 0.0414(14) Uani 1 1 d . . .
O6 O 0.16084(17) -0.0635(5) 0.5030(4) 0.0489(16) Uani 1 1 d . . .
N1 N 0.08765(18) -0.1131(5) 0.1956(4) 0.0415(17) Uani 1 1 d . . .
N2 N 0.09252(19) -0.0530(6) 0.4315(4) 0.0458(18) Uani 1 1 d . . .
N3 N 0.18873(18) -0.1070(5) 0.3138(4) 0.0419(17) Uani 1 1 d . . .
C1 C 0.1243(2) -0.1060(6) 0.1902(5) 0.0358(18) Uani 1 1 d . . .
C2 C 0.1463(2) -0.1777(6) 0.1660(5) 0.0364(19) Uani 1 1 d . . .
C3 C 0.1298(2) -0.2571(6) 0.1475(5) 0.042(2) Uani 1 1 d . . .
H3 H 0.1439 -0.3055 0.1292 0.050 Uiso 1 1 calc R . .
C4 C 0.0915(2) -0.2645(6) 0.1562(5) 0.044(2) Uani 1 1 d . . .
H4 H 0.0796 -0.3190 0.1456 0.053 Uiso 1 1 calc R . .
C5 C 0.0716(2) -0.1933(6) 0.1798(5) 0.040(2) Uani 1 1 d . . .
H5 H 0.0458 -0.1993 0.1856 0.048 Uiso 1 1 calc R . .
C6 C 0.0733(2) -0.0492(6) 0.3670(5) 0.041(2) Uani 1 1 d . . .
C7 C 0.0446(2) -0.1124(7) 0.3510(6) 0.049(2) Uani 1 1 d . . .
C8 C 0.0377(2) -0.1781(7) 0.4029(5) 0.050(2) Uani 1 1 d . . .
H8 H 0.0191 -0.2207 0.3937 0.061 Uiso 1 1 calc R . .
C9 C 0.0584(3) -0.1816(7) 0.4694(6) 0.055(3) Uani 1 1 d . . .
H9 H 0.0542 -0.2273 0.5052 0.066 Uiso 1 1 calc R . .
C10 C 0.0848(3) -0.1183(8) 0.4822(5) 0.053(3) Uani 1 1 d . . .
H10 H 0.0981 -0.1201 0.5282 0.064 Uiso 1 1 calc R . .
C11 C 0.1734(2) -0.0675(6) 0.3729(5) 0.039(2) Uani 1 1 d . . .
C12 C 0.1752(2) -0.1090(7) 0.4451(5) 0.044(2) Uani 1 1 d . . .
C13 C 0.1908(2) -0.1897(6) 0.4535(6) 0.043(2) Uani 1 1 d . . .
H13 H 0.1922 -0.2173 0.5015 0.051 Uiso 1 1 calc R . .
C14 C 0.2049(2) -0.2311(7) 0.3890(6) 0.050(2) Uani 1 1 d . . .
H14 H 0.2151 -0.2888 0.3924 0.060 Uiso 1 1 calc R . .
C15 C 0.2037(2) -0.1880(7) 0.3210(5) 0.046(2) Uani 1 1 d . . .
H15 H 0.2138 -0.2161 0.2777 0.055 Uiso 1 1 calc R . .
C16 C 0.2547(2) -0.0492(7) 0.1704(6) 0.054(3) Uani 1 1 d . . .
C17 C 0.2328(2) -0.0050(7) 0.1131(6) 0.053(3) Uani 1 1 d . . .
C18 C 0.2171(2) 0.0710(8) 0.1476(8) 0.065(3) Uani 1 1 d . . .
C19 C 0.2287(3) 0.0757(7) 0.2248(8) 0.063(3) Uani 1 1 d . . .
C20 C 0.2525(2) 0.0015(8) 0.2384(6) 0.057(3) Uani 1 1 d . . .
C21 C 0.2764(3) -0.1308(8) 0.1563(8) 0.074(4) Uani 1 1 d . . .
H21A H 0.2986 -0.1158 0.1279 0.111 Uiso 1 1 calc R . .
H21B H 0.2616 -0.1729 0.1272 0.111 Uiso 1 1 calc R . .
H21C H 0.2833 -0.1576 0.2046 0.111 Uiso 1 1 calc R . .
C22 C 0.2305(3) -0.0357(11) 0.0325(7) 0.081(4) Uani 1 1 d . . .
H22A H 0.2146 0.0046 0.0040 0.122 Uiso 1 1 calc R . .
H22B H 0.2202 -0.0956 0.0309 0.122 Uiso 1 1 calc R . .
H22C H 0.2550 -0.0359 0.0101 0.122 Uiso 1 1 calc R . .
C23 C 0.1928(3) 0.1378(9) 0.1102(9) 0.091(5) Uani 1 1 d . . .
H23A H 0.2076 0.1874 0.0919 0.137 Uiso 1 1 calc R . .
H23B H 0.1746 0.1595 0.1465 0.137 Uiso 1 1 calc R . .
H23C H 0.1801 0.1100 0.0676 0.137 Uiso 1 1 calc R . .
C24 C 0.2222(4) 0.1467(10) 0.2823(10) 0.099(5) Uani 1 1 d . . .
H24A H 0.2123 0.1201 0.3284 0.149 Uiso 1 1 calc R . .
H24B H 0.2046 0.1898 0.2624 0.149 Uiso 1 1 calc R . .
H24C H 0.2454 0.1766 0.2938 0.149 Uiso 1 1 calc R . .
C25 C 0.2714(3) -0.0180(11) 0.3099(8) 0.089(5) Uani 1 1 d . . .
H25A H 0.2801 -0.0794 0.3094 0.133 Uiso 1 1 calc R . .
H25B H 0.2543 -0.0096 0.3519 0.133 Uiso 1 1 calc R . .
H25C H 0.2923 0.0222 0.3159 0.133 Uiso 1 1 calc R . .
C26 C 0.0018(2) 0.0016(7) 0.1503(5) 0.044(2) Uani 1 1 d . . .
C27 C 0.0335(2) 0.0078(7) 0.1009(5) 0.048(2) Uani 1 1 d . . .
C28 C 0.0548(2) 0.0828(7) 0.1243(6) 0.051(2) Uani 1 1 d . . .
C29 C 0.0353(2) 0.1274(7) 0.1842(6) 0.050(2) Uani 1 1 d . . .
C30 C 0.0029(2) 0.0771(7) 0.2008(6) 0.051(2) Uani 1 1 d . . .
C31 C -0.0275(3) -0.0649(8) 0.1487(6) 0.058(3) Uani 1 1 d . . .
H31A H -0.0197 -0.1155 0.1181 0.088 Uiso 1 1 calc R . .
H31B H -0.0497 -0.0388 0.1268 0.088 Uiso 1 1 calc R . .
H31C H -0.0327 -0.0848 0.2002 0.088 Uiso 1 1 calc R . .
C32 C 0.0424(3) -0.0552(7) 0.0393(5) 0.051(2) Uani 1 1 d . . .
H32A H 0.0303 -0.1120 0.0489 0.077 Uiso 1 1 calc R . .
H32B H 0.0690 -0.0642 0.0371 0.077 Uiso 1 1 calc R . .
H32C H 0.0339 -0.0310 -0.0089 0.077 Uiso 1 1 calc R . .
C33 C 0.0889(3) 0.1163(8) 0.0873(6) 0.060(3) Uani 1 1 d . . .
H33A H 0.1036 0.1492 0.1241 0.090 Uiso 1 1 calc R . .
H33B H 0.0822 0.1555 0.0455 0.090 Uiso 1 1 calc R . .
H33C H 0.1031 0.0661 0.0680 0.090 Uiso 1 1 calc R . .
C34 C 0.0474(3) 0.2112(7) 0.2211(6) 0.061(3) Uani 1 1 d . . .
H34A H 0.0396 0.2619 0.1906 0.091 Uiso 1 1 calc R . .
H34B H 0.0742 0.2114 0.2256 0.091 Uiso 1 1 calc R . .
H34C H 0.0364 0.2154 0.2714 0.091 Uiso 1 1 calc R . .
C35 C -0.0254(3) 0.0995(9) 0.2592(7) 0.071(3) Uani 1 1 d . . .
H35A H -0.0362 0.0448 0.2790 0.107 Uiso 1 1 calc R . .
H35B H -0.0447 0.1358 0.2363 0.107 Uiso 1 1 calc R . .
H35C H -0.0138 0.1325 0.3004 0.107 Uiso 1 1 calc R . .
C36 C 0.1174(3) 0.0973(8) 0.5764(6) 0.060(3) Uani 1 1 d . . .
C37 C 0.1518(3) 0.1341(7) 0.5510(6) 0.052(3) Uani 1 1 d . . .
C38 C 0.1445(3) 0.1831(7) 0.4838(6) 0.058(3) Uani 1 1 d . . .
C39 C 0.1068(4) 0.1752(9) 0.4653(8) 0.078(4) Uani 1 1 d . . .
C40 C 0.0899(3) 0.1241(9) 0.5244(8) 0.073(4) Uani 1 1 d . . .
C41 C 0.1133(3) 0.0423(9) 0.6453(7) 0.071(3) Uani 1 1 d . . .
H41A H 0.1118 0.0809 0.6896 0.106 Uiso 1 1 calc R . .
H41B H 0.1345 0.0028 0.6502 0.106 Uiso 1 1 calc R . .
H41C H 0.0908 0.0069 0.6415 0.106 Uiso 1 1 calc R . .
C42 C 0.1877(3) 0.1202(8) 0.5893(6) 0.061(3) Uani 1 1 d . . .
H42A H 0.2075 0.1425 0.5572 0.092 Uiso 1 1 calc R . .
H42B H 0.1914 0.0568 0.5985 0.092 Uiso 1 1 calc R . .
H42C H 0.1879 0.1520 0.6375 0.092 Uiso 1 1 calc R . .
C43 C 0.1722(4) 0.2313(8) 0.4371(7) 0.088(4) Uani 1 1 d . . .
H43A H 0.1673 0.2209 0.3835 0.132 Uiso 1 1 calc R . .
H43B H 0.1969 0.2099 0.4495 0.132 Uiso 1 1 calc R . .
H43C H 0.1707 0.2949 0.4476 0.132 Uiso 1 1 calc R . .
C44 C 0.0861(5) 0.2235(11) 0.4032(8) 0.117(7) Uani 1 1 d . . .
H44A H 0.0630 0.1926 0.3928 0.176 Uiso 1 1 calc R . .
H44B H 0.1012 0.2248 0.3574 0.176 Uiso 1 1 calc R . .
H44C H 0.0809 0.2843 0.4194 0.176 Uiso 1 1 calc R . .
C45 C 0.0498(3) 0.0991(13) 0.5314(10) 0.128(8) Uani 1 1 d . . .
H45A H 0.0476 0.0451 0.5616 0.192 Uiso 1 1 calc R . .
H45B H 0.0396 0.0887 0.4811 0.192 Uiso 1 1 calc R . .
H45C H 0.0364 0.1473 0.5559 0.192 Uiso 1 1 calc R . .
Li1 Li 0.1289(4) 0.0552(11) 0.2828(8) 0.042(3) Uani 1 1 d . . .
C46 C 0.1389(3) -0.5022(9) 0.4250(8) 0.071(3) Uani 1 1 d . . .
H46 H 0.1462 -0.5583 0.4440 0.086 Uiso 1 1 calc R . .
C47 C 0.1309(3) -0.4943(8) 0.3499(7) 0.060(3) Uani 1 1 d . . .
H47 H 0.1321 -0.5444 0.3177 0.072 Uiso 1 1 calc R . .
C48 C 0.1209(3) -0.4130(9) 0.3217(8) 0.067(3) Uani 1 1 d . . .
H48 H 0.1154 -0.4061 0.2697 0.080 Uiso 1 1 calc R . .
C49 C 0.1190(3) -0.3410(10) 0.3702(9) 0.079(4) Uani 1 1 d . . .
H49 H 0.1123 -0.2845 0.3513 0.095 Uiso 1 1 calc R . .
C50 C 0.1268(3) -0.3511(9) 0.4455(7) 0.066(3) Uani 1 1 d . . .
H50 H 0.1253 -0.3015 0.4783 0.079 Uiso 1 1 calc R . .
C51 C 0.1368(3) -0.4320(9) 0.4734(6) 0.061(3) Uani 1 1 d . . .
H51 H 0.1421 -0.4393 0.5255 0.073 Uiso 1 1 calc R . .
F2 F 0.1503(3) 0.3128(5) 0.2555(5) 0.108(3) Uani 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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
O2 Ir1 C16 97.6(4) . . ?
O2 Ir1 N3 85.0(3) . . ?
C16 Ir1 N3 115.1(3) . . ?
O2 Ir1 C19 161.3(4) . . ?
C16 Ir1 C19 65.7(4) . . ?
N3 Ir1 C19 109.3(4) . . ?
O2 Ir1 C20 130.7(4) . . ?
C16 Ir1 C20 39.1(4) . . ?
N3 Ir1 C20 94.2(3) . . ?
C19 Ir1 C20 39.1(4) . . ?
O2 Ir1 C18 127.6(4) . . ?
C16 Ir1 C18 65.3(4) . . ?
N3 Ir1 C18 147.4(4) . . ?
C19 Ir1 C18 39.1(5) . . ?
C20 Ir1 C18 65.2(4) . . ?
O2 Ir1 O1 78.5(2) . . ?
C16 Ir1 O1 160.2(3) . . ?
N3 Ir1 O1 84.1(2) . . ?
C19 Ir1 O1 114.1(3) . . ?
C20 Ir1 O1 150.6(4) . . ?
C18 Ir1 O1 101.5(3) . . ?
O2 Ir1 C17 96.3(4) . . ?
C16 Ir1 C17 39.6(4) . . ?
N3 Ir1 C17 154.7(3) . . ?
C19 Ir1 C17 65.6(5) . . ?
C20 Ir1 C17 65.8(4) . . ?
C18 Ir1 C17 38.5(4) . . ?
O1 Ir1 C17 121.0(3) . . ?
O2 Ir1 Li1 109.8(3) . . ?
C16 Ir1 Li1 152.3(4) . . ?
N3 Ir1 Li1 72.7(3) . . ?
C19 Ir1 Li1 86.6(4) . . ?
C20 Ir1 Li1 117.0(4) . . ?
C18 Ir1 Li1 93.6(4) . . ?
O1 Ir1 Li1 34.7(3) . . ?
C17 Ir1 Li1 129.4(4) . . ?
O4 Ir2 C26 93.2(3) . . ?
O4 Ir2 O3 78.5(2) . . ?
C26 Ir2 O3 152.8(3) . . ?
O4 Ir2 N1 82.9(3) . . ?
C26 Ir2 N1 119.7(3) . . ?
O3 Ir2 N1 85.3(3) . . ?
O4 Ir2 C27 123.7(3) . . ?
C26 Ir2 C27 40.0(3) . . ?
O3 Ir2 C27 157.7(3) . . ?
N1 Ir2 C27 95.4(3) . . ?
O4 Ir2 C30 99.4(3) . . ?
C26 Ir2 C30 39.8(4) . . ?
O3 Ir2 C30 115.4(3) . . ?
N1 Ir2 C30 159.2(3) . . ?
C27 Ir2 C30 66.0(4) . . ?
O4 Ir2 C28 159.7(3) . . ?
C26 Ir2 C28 66.6(4) . . ?
O3 Ir2 C28 119.5(3) . . ?
N1 Ir2 C28 106.3(3) . . ?
C27 Ir2 C28 39.0(4) . . ?
C30 Ir2 C28 65.6(4) . . ?
O4 Ir2 C29 134.2(3) . . ?
C26 Ir2 C29 65.9(4) . . ?
O3 Ir2 C29 101.5(3) . . ?
N1 Ir2 C29 142.9(3) . . ?
C27 Ir2 C29 65.1(4) . . ?
C30 Ir2 C29 38.6(4) . . ?
C28 Ir2 C29 38.8(4) . . ?
O4 Ir2 Li1 109.9(3) . . ?
C26 Ir2 Li1 155.5(4) . . ?
O3 Ir2 Li1 36.0(3) . . ?
N1 Ir2 Li1 72.7(3) . . ?
C27 Ir2 Li1 123.2(4) . . ?
C30 Ir2 Li1 124.5(4) . . ?
C28 Ir2 Li1 90.2(4) . . ?
C29 Ir2 Li1 91.4(4) . . ?
O6 Ir3 N2 83.5(3) . . ?
O6 Ir3 C36 98.1(4) . . ?
N2 Ir3 C36 113.4(4) . . ?
O6 Ir3 C40 132.2(5) . . ?
N2 Ir3 C40 95.4(4) . . ?
C36 Ir3 C40 39.0(4) . . ?
O6 Ir3 C39 160.8(4) . . ?
N2 Ir3 C39 112.3(4) . . ?
C36 Ir3 C39 66.2(5) . . ?
C40 Ir3 C39 39.4(5) . . ?
O6 Ir3 C37 95.2(3) . . ?
N2 Ir3 C37 152.6(4) . . ?
C36 Ir3 C37 39.5(4) . . ?
C40 Ir3 C37 65.3(4) . . ?
C39 Ir3 C37 65.6(4) . . ?
O6 Ir3 O5 78.6(2) . . ?
N2 Ir3 O5 83.9(3) . . ?
C36 Ir3 O5 162.0(4) . . ?
C40 Ir3 O5 149.1(4) . . ?
C39 Ir3 O5 112.7(4) . . ?
C37 Ir3 O5 122.8(3) . . ?
O6 Ir3 C38 126.0(3) . . ?
N2 Ir3 C38 150.4(4) . . ?
C36 Ir3 C38 65.2(5) . . ?
C40 Ir3 C38 64.5(5) . . ?
C39 Ir3 C38 38.4(5) . . ?
C37 Ir3 C38 38.7(4) . . ?
O5 Ir3 C38 102.2(4) . . ?
O6 Ir3 Li1 109.8(3) . . ?
N2 Ir3 Li1 73.6(3) . . ?
C36 Ir3 Li1 151.9(4) . . ?
C40 Ir3 Li1 115.6(4) . . ?
C39 Ir3 Li1 85.9(4) . . ?
C37 Ir3 Li1 131.3(4) . . ?
O5 Ir3 Li1 34.6(3) . . ?
C38 Ir3 Li1 94.9(4) . . ?
C1 O1 Li1 128.0(7) . . ?
C1 O1 Ir1 110.1(5) . . ?
Li1 O1 Ir1 105.9(5) . . ?
C2 O2 Ir1 112.8(5) . . ?
C6 O3 Li1 127.1(7) . . ?
C6 O3 Ir2 111.0(5) . . ?
Li1 O3 Ir2 105.0(5) . . ?
C7 O4 Ir2 113.0(6) . . ?
C11 O5 Li1 126.7(7) . . ?
C11 O5 Ir3 109.5(5) . . ?
Li1 O5 Ir3 106.7(5) . . ?
C12 O6 Ir3 112.8(6) . . ?
C1 N1 C5 118.6(7) . . ?
C1 N1 Ir2 127.0(6) . . ?
C5 N1 Ir2 114.1(5) . . ?
C6 N2 C10 119.0(9) . . ?
C6 N2 Ir3 124.6(7) . . ?
C10 N2 Ir3 115.9(6) . . ?
C11 N3 C15 120.2(8) . . ?
C11 N3 Ir1 125.0(6) . . ?
C15 N3 Ir1 114.2(6) . . ?
O1 C1 N1 119.7(7) . . ?
O1 C1 C2 118.4(7) . . ?
N1 C1 C2 121.8(8) . . ?
O2 C2 C3 122.7(8) . . ?
O2 C2 C1 118.1(8) . . ?
C3 C2 C1 119.2(7) . . ?
C2 C3 C4 118.3(8) . . ?
C5 C4 C3 120.0(9) . . ?
C4 C5 N1 122.0(8) . . ?
O3 C6 N2 120.4(9) . . ?
O3 C6 C7 118.4(8) . . ?
N2 C6 C7 121.1(9) . . ?
O4 C7 C8 124.1(9) . . ?
O4 C7 C6 117.3(9) . . ?
C8 C7 C6 118.5(9) . . ?
C7 C8 C9 119.5(10) . . ?
C10 C9 C8 119.3(10) . . ?
N2 C10 C9 122.6(9) . . ?
O5 C11 N3 120.5(8) . . ?
O5 C11 C12 119.9(8) . . ?
N3 C11 C12 119.5(8) . . ?
O6 C12 C13 122.7(9) . . ?
O6 C12 C11 116.4(8) . . ?
C13 C12 C11 120.9(9) . . ?
C12 C13 C14 117.8(9) . . ?
C15 C14 C13 119.7(9) . . ?
N3 C15 C14 121.8(9) . . ?
C20 C16 C17 108.3(9) . . ?
C20 C16 C21 127.9(10) . . ?
C17 C16 C21 123.8(11) . . ?
C20 C16 Ir1 71.0(5) . . ?
C17 C16 Ir1 71.3(5) . . ?
C21 C16 Ir1 125.6(7) . . ?
C18 C17 C16 106.9(10) . . ?
C18 C17 C22 129.4(11) . . ?
C16 C17 C22 123.6(10) . . ?
C18 C17 Ir1 70.4(6) . . ?
C16 C17 Ir1 69.1(5) . . ?
C22 C17 Ir1 127.9(8) . . ?
C17 C18 C19 109.4(9) . . ?
C17 C18 C23 126.2(13) . . ?
C19 C18 C23 124.4(13) . . ?
C17 C18 Ir1 71.1(6) . . ?
C19 C18 Ir1 70.2(6) . . ?
C23 C18 Ir1 125.8(7) . . ?
C18 C19 C20 107.5(10) . . ?
C18 C19 C24 129.6(13) . . ?
C20 C19 C24 122.6(13) . . ?
C18 C19 Ir1 70.7(6) . . ?
C20 C19 Ir1 70.5(6) . . ?
C24 C19 Ir1 128.9(8) . . ?
C16 C20 C19 108.0(9) . . ?
C16 C20 C25 126.5(12) . . ?
C19 C20 C25 125.6(12) . . ?
C16 C20 Ir1 69.9(5) . . ?
C19 C20 Ir1 70.4(5) . . ?
C25 C20 Ir1 125.5(8) . . ?
C30 C26 C27 107.4(9) . . ?
C30 C26 C31 124.9(9) . . ?
C27 C26 C31 127.7(9) . . ?
C30 C26 Ir2 71.8(5) . . ?
C27 C26 Ir2 71.6(5) . . ?
C31 C26 Ir2 124.1(7) . . ?
C28 C27 C26 107.8(9) . . ?
C28 C27 C32 126.9(9) . . ?
C26 C27 C32 125.2(9) . . ?
C28 C27 Ir2 70.7(6) . . ?
C26 C27 Ir2 68.3(5) . . ?
C32 C27 Ir2 124.8(7) . . ?
C27 C28 C29 108.4(9) . . ?
C27 C28 C33 126.1(10) . . ?
C29 C28 C33 125.1(10) . . ?
C27 C28 Ir2 70.3(6) . . ?
C29 C28 Ir2 72.2(6) . . ?
C33 C28 Ir2 128.9(7) . . ?
C30 C29 C28 107.9(9) . . ?
C30 C29 C34 127.1(10) . . ?
C28 C29 C34 125.0(10) . . ?
C30 C29 Ir2 69.0(6) . . ?
C28 C29 Ir2 69.0(6) . . ?
C34 C29 Ir2 127.6(7) . . ?
C29 C30 C26 108.3(8) . . ?
C29 C30 C35 126.0(10) . . ?
C26 C30 C35 125.7(10) . . ?
C29 C30 Ir2 72.4(5) . . ?
C26 C30 Ir2 68.3(5) . . ?
C35 C30 Ir2 125.9(7) . . ?
C40 C36 C37 107.4(11) . . ?
C40 C36 C41 128.5(12) . . ?
C37 C36 C41 124.1(10) . . ?
C40 C36 Ir3 70.8(6) . . ?
C37 C36 Ir3 70.9(5) . . ?
C41 C36 Ir3 123.9(8) . . ?
C38 C37 C36 107.4(9) . . ?
C38 C37 C42 128.1(11) . . ?
C36 C37 C42 124.5(10) . . ?
C38 C37 Ir3 71.5(5) . . ?
C36 C37 Ir3 69.6(6) . . ?
C42 C37 Ir3 123.3(7) . . ?
C39 C38 C37 109.3(11) . . ?
C39 C38 C43 124.5(12) . . ?
C37 C38 C43 126.1(11) . . ?
C39 C38 Ir3 69.8(7) . . ?
C37 C38 Ir3 69.8(6) . . ?
C43 C38 Ir3 124.2(8) . . ?
C38 C39 C40 106.8(10) . . ?
C38 C39 C44 127.4(15) . . ?
C40 C39 C44 125.0(13) . . ?
C38 C39 Ir3 71.8(6) . . ?
C40 C39 Ir3 70.1(7) . . ?
C44 C39 Ir3 130.8(9) . . ?
C36 C40 C39 109.0(10) . . ?
C36 C40 C45 123.8(15) . . ?
C39 C40 C45 127.2(13) . . ?
C36 C40 Ir3 70.2(6) . . ?
C39 C40 Ir3 70.6(7) . . ?
C45 C40 Ir3 124.0(9) . . ?
F1 Li1 O1 113.6(8) . . ?
F1 Li1 O5 119.2(8) . . ?
O1 Li1 O5 101.9(7) . . ?
F1 Li1 O3 118.2(8) . . ?
O1 Li1 O3 101.9(7) . . ?
O5 Li1 O3 99.2(7) . . ?
F1 Li1 Ir1 104.9(6) . . ?
O1 Li1 Ir1 39.4(3) . . ?
O5 Li1 Ir1 73.7(4) . . ?
O3 Li1 Ir1 132.8(7) . . ?
F1 Li1 Ir2 104.7(6) . . ?
O1 Li1 Ir2 74.9(5) . . ?
O5 Li1 Ir2 132.0(7) . . ?
O3 Li1 Ir2 39.0(3) . . ?
Ir1 Li1 Ir2 114.2(4) . . ?
F1 Li1 Ir3 109.3(6) . . ?
O1 Li1 Ir3 133.5(7) . . ?
O5 Li1 Ir3 38.7(3) . . ?
O3 Li1 Ir3 71.9(5) . . ?
Ir1 Li1 Ir3 112.3(4) . . ?
Ir2 Li1 Ir3 110.9(4) . . ?
C51 C46 C47 122.1(13) . . ?
C46 C47 C48 119.3(12) . . ?
C47 C48 C49 119.1(12) . . ?
C50 C49 C48 120.4(13) . . ?
C51 C50 C49 120.4(12) . . ?
C46 C51 C50 118.7(12) . . ?
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 O2 2.075(6) . ?
Ir1 C16 2.131(8) . ?
Ir1 N3 2.143(8) . ?
Ir1 C19 2.144(10) . ?
Ir1 C20 2.146(9) . ?
Ir1 C18 2.151(10) . ?
Ir1 O1 2.152(6) . ?
Ir1 C17 2.160(9) . ?
Ir1 Li1 3.261(14) . ?
Ir2 O4 2.081(7) . ?
Ir2 C26 2.102(8) . ?
Ir2 O3 2.131(6) . ?
Ir2 N1 2.139(7) . ?
Ir2 C27 2.146(10) . ?
Ir2 C30 2.149(8) . ?
Ir2 C28 2.151(11) . ?
Ir2 C29 2.194(10) . ?
Ir2 Li1 3.271(14) . ?
Ir3 O6 2.081(6) . ?
Ir3 N2 2.118(8) . ?
Ir3 C36 2.126(10) . ?
Ir3 C40 2.133(11) . ?
Ir3 C39 2.139(12) . ?
Ir3 C37 2.143(9) . ?
Ir3 O5 2.151(6) . ?
Ir3 C38 2.166(10) . ?
Ir3 Li1 3.293(14) . ?
F1 Li1 1.814(18) . ?
O1 C1 1.329(10) . ?
O1 Li1 1.932(15) . ?
O2 C2 1.333(9) . ?
O3 C6 1.309(11) . ?
O3 Li1 1.992(16) . ?
O4 C7 1.307(11) . ?
O5 C11 1.318(11) . ?
O5 Li1 1.952(16) . ?
O6 C12 1.342(11) . ?
N1 C1 1.342(10) . ?
N1 C5 1.373(11) . ?
N2 C6 1.345(11) . ?
N2 C10 1.364(13) . ?
N3 C11 1.330(12) . ?
N3 C15 1.345(12) . ?
C1 C2 1.414(12) . ?
C2 C3 1.382(13) . ?
C3 C4 1.406(12) . ?
C4 C5 1.364(13) . ?
C6 C7 1.442(13) . ?
C7 C8 1.377(14) . ?
C8 C9 1.400(14) . ?
C9 C10 1.375(15) . ?
C11 C12 1.427(13) . ?
C12 C13 1.353(13) . ?
C13 C14 1.400(13) . ?
C14 C15 1.373(13) . ?
C16 C20 1.431(16) . ?
C16 C17 1.453(14) . ?
C16 C21 1.485(15) . ?
C17 C18 1.421(16) . ?
C17 C22 1.506(16) . ?
C18 C19 1.435(17) . ?
C18 C23 1.498(14) . ?
C19 C20 1.437(16) . ?
C19 C24 1.499(17) . ?
C20 C25 1.471(15) . ?
C26 C30 1.449(14) . ?
C26 C27 1.455(13) . ?
C26 C31 1.465(14) . ?
C27 C28 1.433(14) . ?
C27 C32 1.486(13) . ?
C28 C29 1.444(14) . ?
C28 C33 1.492(14) . ?
C29 C30 1.435(15) . ?
C29 C34 1.491(14) . ?
C30 C35 1.501(14) . ?
C36 C40 1.421(16) . ?
C36 C37 1.441(15) . ?
C36 C41 1.486(17) . ?
C37 C38 1.428(15) . ?
C37 C42 1.492(13) . ?
C38 C39 1.417(17) . ?
C38 C43 1.497(17) . ?
C39 C40 1.44(2) . ?
C39 C44 1.520(16) . ?
C40 C45 1.514(18) . ?
C46 C51 1.367(16) . ?
C46 C47 1.368(17) . ?
C47 C48 1.374(17) . ?
C48 C49 1.388(18) . ?
C49 C50 1.373(18) . ?
C50 C51 1.368(17) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
F1 H1 F2 1.14(3) 1.15(3) 2.247(11) 156(15) .
