#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:05:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179092 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/54/4305410.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_4305410
loop_
_publ_author_name
'Sebastian Mirtschin'
'Elvira Krasniqi'
'Rosario Scopelliti'
'Kay Severin'
_publ_contact_author_address
;
Institut des Sciences et Ingenierie Chimiques 
Ecole Polytechnique Federale de Lausanne
1015 Lausanne
Switzerland
;
_publ_contact_author_email       kay.severin@epfl.ch
_publ_contact_author_fax         '+41 21 693 9305'
_publ_contact_author_name        'Kay Severin'
_publ_contact_author_phone       '+41 21 693 9302'
_publ_section_title
;
Coordination Cages of Rhodium and Iridium as Exoreceptors for Alkali Metal
Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6375
_journal_page_last               6381
_journal_paper_doi               10.1021/ic800410x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
'C126 H156 Ir6 K2 N6 O30, 2(C24 H20 B), 3(C4 H8 O), 4(C H4 O)'
_chemical_formula_sum            'C190 H236 B2 Ir6 K2 N6 O37'
_chemical_formula_weight         4448.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.249(11)
_cell_angle_beta                 99.406(14)
_cell_angle_gamma                105.235(10)
_cell_formula_units_Z            1
_cell_length_a                   15.287(2)
_cell_length_b                   15.890(2)
_cell_length_c                   20.760(3)
_cell_measurement_reflns_used    133
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.214
_cell_measurement_theta_min      3.160
_cell_volume                     4484.5(12)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            76372
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.30
_exptl_absorpt_coefficient_mu    4.557
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10, Sheldrick G.M., 2003'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.41
_refine_diff_density_max         4.928
_refine_diff_density_min         -3.251
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         15606
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0426P)²+88.4464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1363
_reflns_number_gt                12744
_reflns_number_total             15606
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800410x-file001_1.cif
_cod_data_source_block           complex_3_KBPh4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4484.4(12)
_cod_database_code               4305410
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir -0.34287(2) -0.15445(2) -0.232953(18) 0.01586(10) Uani 1 1 d . . .
Ir2 Ir -0.23750(2) -0.20057(2) 0.144908(18) 0.01518(10) Uani 1 1 d . . .
Ir3 Ir 0.11889(2) -0.33343(2) -0.084355(18) 0.01563(10) Uani 1 1 d . . .
K1 K 0.00323(15) -0.18434(15) -0.28978(11) 0.0248(4) Uani 1 1 d . . .
O1 O -0.3450(4) -0.0937(4) -0.1276(3) 0.0178(13) Uani 1 1 d . . .
O2 O -0.4180(5) -0.2259(4) -0.1104(3) 0.0265(15) Uani 1 1 d . . .
O3 O -0.1689(5) 0.1906(4) 0.0722(3) 0.0215(14) Uani 1 1 d . . .
O4 O -0.1264(5) 0.1869(5) 0.1810(3) 0.0238(15) Uani 1 1 d . . .
O5 O -0.2485(5) -0.2007(5) -0.1776(3) 0.0222(14) Uani 1 1 d . . .
O6 O -0.1459(5) -0.2285(5) -0.2417(3) 0.0247(15) Uani 1 1 d . . .
O7 O -0.2287(4) -0.2628(4) 0.0420(3) 0.0186(13) Uani 1 1 d . . .
O8 O -0.1365(5) -0.3462(4) 0.0667(3) 0.0235(15) Uani 1 1 d . . .
O9 O 0.0911(4) 0.1434(5) -0.1527(3) 0.0237(15) Uani 1 1 d . . .
O10 O 0.0336(5) 0.0017(5) -0.2377(4) 0.0276(16) Uani 1 1 d . . .
O11 O -0.1200(4) 0.2668(4) -0.0208(3) 0.0189(13) Uani 1 1 d . . .
O12 O -0.2772(5) 0.2020(5) -0.0692(4) 0.0288(16) Uani 1 1 d . . .
O13 O -0.0875(9) -0.1579(9) -0.4015(6) 0.092(4) Uani 1 1 d . . .
O14 O 0.1687(10) -0.1218(11) -0.3211(9) 0.109(5) Uani 1 1 d . . .
O15 O -0.0608(6) -0.3811(5) -0.3663(5) 0.050(2) Uani 1 1 d . . .
N1 N -0.2620(5) -0.1039(5) 0.0968(4) 0.0173(16) Uani 1 1 d . . .
N2 N -0.0188(5) -0.3212(5) -0.0949(4) 0.0169(16) Uani 1 1 d . . .
N3 N -0.2305(5) -0.0247(5) -0.2000(4) 0.0159(15) Uani 1 1 d . . .
C1 C -0.3158(7) -0.1422(6) 0.0311(5) 0.021(2) Uani 1 1 d . . .
H1 H -0.3519 -0.2067 0.0133 0.025 Uiso 1 1 calc R . .
C2 C -0.3205(6) -0.0899(7) -0.0122(5) 0.020(2) Uani 1 1 d . . .
C3 C -0.2760(6) 0.0076(6) 0.0131(5) 0.0175(18) Uani 1 1 d U . .
H3 H -0.2805 0.0446 -0.0150 0.021 Uiso 1 1 calc R . .
C4 C -0.2227(6) 0.0465(6) 0.0859(5) 0.0190(19) Uani 1 1 d . . .
C5 C -0.2176(7) -0.0108(7) 0.1247(5) 0.021(2) Uani 1 1 d . . .
H5 H -0.1819 0.0164 0.1721 0.025 Uiso 1 1 calc R . .
C6 C -0.3672(6) -0.1427(6) -0.0895(5) 0.0190(19) Uani 1 1 d . . .
C7 C -0.1667(6) 0.1503(6) 0.1182(5) 0.0183(19) Uani 1 1 d . . .
C8 C -0.0589(7) -0.2892(6) -0.1422(5) 0.021(2) Uani 1 1 d . . .
H8 H -0.0307 -0.2827 -0.1787 0.025 Uiso 1 1 calc R . .
C9 C -0.1392(6) -0.2662(6) -0.1385(5) 0.0199(19) Uani 1 1 d . . .
C10 C -0.1801(7) -0.2740(6) -0.0843(5) 0.0205(19) Uani 1 1 d . . .
H10 H -0.2343 -0.2564 -0.0802 0.025 Uiso 1 1 calc R . .
C11 C -0.1407(6) -0.3080(6) -0.0362(5) 0.0183(19) Uani 1 1 d . . .
C12 C -0.0623(7) -0.3336(6) -0.0452(5) 0.0195(19) Uani 1 1 d . . .
H12 H -0.0380 -0.3613 -0.0149 0.023 Uiso 1 1 calc R . .
C13 C -0.1795(6) -0.2289(6) -0.1919(5) 0.0197(19) Uani 1 1 d . . .
C14 C -0.1704(6) -0.3085(6) 0.0290(4) 0.0166(18) Uani 1 1 d . . .
C15 C -0.1440(6) -0.0161(6) -0.2112(5) 0.0198(19) Uani 1 1 d . . .
H15 H -0.1341 -0.0689 -0.2413 0.024 Uiso 1 1 calc R . .
C16 C -0.0694(6) 0.0676(6) -0.1801(5) 0.0193(19) Uani 1 1 d . . .
C17 C -0.0834(6) 0.1441(6) -0.1345(5) 0.0187(19) Uani 1 1 d . . .
H17 H -0.0328 0.2010 -0.1106 0.022 Uiso 1 1 calc R . .
C18 C -0.1728(7) 0.1361(6) -0.1243(5) 0.0177(19) Uani 1 1 d . . .
C19 C -0.2448(6) 0.0518(6) -0.1585(4) 0.0152(18) Uani 1 1 d . . .
H19 H -0.3060 0.0473 -0.1527 0.018 Uiso 1 1 calc R . .
C20 C 0.0248(6) 0.0687(6) -0.1933(5) 0.0195(19) Uani 1 1 d . . .
C21 C -0.1950(7) 0.2067(6) -0.0678(5) 0.021(2) Uani 1 1 d . . .
C22 C -0.3872(7) -0.2584(7) -0.3375(5) 0.024(2) Uani 1 1 d . . .
C23 C -0.3872(6) -0.1690(6) -0.3406(5) 0.021(2) Uani 1 1 d . . .
C24 C -0.4514(6) -0.1393(7) -0.3015(5) 0.023(2) Uani 1 1 d . . .
C25 C -0.4937(7) -0.2126(7) -0.2767(5) 0.026(2) Uani 1 1 d . . .
C26 C -0.4523(6) -0.2837(7) -0.2966(5) 0.024(2) Uani 1 1 d . . .
C27 C -0.3344(9) -0.3164(8) -0.3716(6) 0.041(3) Uani 1 1 d . . .
H27A H -0.3744 -0.3612 -0.4172 0.061 Uiso 1 1 calc R . .
H27B H -0.3158 -0.3502 -0.3422 0.061 Uiso 1 1 calc R . .
H27C H -0.2783 -0.2762 -0.3778 0.061 Uiso 1 1 calc R . .
C28 C -0.3329(8) -0.1171(8) -0.3792(5) 0.036(3) Uani 1 1 d . . .
H28A H -0.2750 -0.1324 -0.3807 0.054 Uiso 1 1 calc R . .
H28B H -0.3171 -0.0498 -0.3551 0.054 Uiso 1 1 calc R . .
H28C H -0.3712 -0.1353 -0.4269 0.054 Uiso 1 1 calc R . .
C29 C -0.4763(8) -0.0505(8) -0.2938(6) 0.036(3) Uani 1 1 d . . .
H29A H -0.5355 -0.0652 -0.3282 0.054 Uiso 1 1 calc R . .
H29B H -0.4262 -0.0047 -0.3016 0.054 Uiso 1 1 calc R . .
H29C H -0.4833 -0.0244 -0.2466 0.054 Uiso 1 1 calc R . .
C30 C -0.5648(8) -0.2111(10) -0.2358(6) 0.042(3) Uani 1 1 d . . .
H30A H -0.6278 -0.2364 -0.2679 0.062 Uiso 1 1 calc R . .
H30B H -0.5537 -0.1467 -0.2058 0.062 Uiso 1 1 calc R . .
H30C H -0.5598 -0.2493 -0.2068 0.062 Uiso 1 1 calc R . .
C31 C -0.4759(9) -0.3747(7) -0.2837(6) 0.039(3) Uani 1 1 d . . .
H31A H -0.4989 -0.3669 -0.2416 0.059 Uiso 1 1 calc R . .
H31B H -0.4195 -0.3928 -0.2771 0.059 Uiso 1 1 calc R . .
H31C H -0.5246 -0.4233 -0.3238 0.059 Uiso 1 1 calc R . .
C32 C 0.0924(7) -0.4547(6) -0.1756(5) 0.0187(19) Uani 1 1 d . . .
C33 C 0.1856(7) -0.3916(6) -0.1623(5) 0.021(2) Uani 1 1 d . . .
C34 C 0.2391(7) -0.3778(7) -0.0939(5) 0.026(2) Uani 1 1 d . . .
C35 C 0.1785(6) -0.4356(6) -0.0655(5) 0.0177(19) Uani 1 1 d . . .
C36 C 0.0873(7) -0.4803(6) -0.1142(5) 0.021(2) Uani 1 1 d . . .
C37 C 0.0133(8) -0.4896(7) -0.2398(5) 0.033(2) Uani 1 1 d . . .
H37A H 0.0211 -0.4441 -0.2634 0.049 Uiso 1 1 calc R . .
H37B H -0.0464 -0.4983 -0.2268 0.049 Uiso 1 1 calc R . .
H37C H 0.0131 -0.5494 -0.2714 0.049 Uiso 1 1 calc R . .
C38 C 0.2212(9) -0.3477(8) -0.2130(6) 0.040(3) Uani 1 1 d . . .
H38A H 0.2565 -0.3834 -0.2381 0.060 Uiso 1 1 calc R . .
H38B H 0.2624 -0.2831 -0.1870 0.060 Uiso 1 1 calc R . .
H38C H 0.1678 -0.3482 -0.2466 0.060 Uiso 1 1 calc R . .
C39 C 0.3405(8) -0.3217(8) -0.0626(6) 0.037(3) Uani 1 1 d . . .
H39A H 0.3789 -0.3585 -0.0817 0.055 Uiso 1 1 calc R . .
H39B H 0.3552 -0.3051 -0.0118 0.055 Uiso 1 1 calc R . .
H39C H 0.3542 -0.2647 -0.0738 0.055 Uiso 1 1 calc R . .
C40 C 0.2062(8) -0.4385(7) 0.0062(5) 0.032(2) Uani 1 1 d . . .
H40A H 0.1497 -0.4590 0.0217 0.048 Uiso 1 1 calc R . .
H40B H 0.2459 -0.3760 0.0387 0.048 Uiso 1 1 calc R . .
H40C H 0.2411 -0.4823 0.0052 0.048 Uiso 1 1 calc R . .
C41 C 0.0033(7) -0.5505(7) -0.1078(6) 0.027(2) Uani 1 1 d . . .
H41A H 0.0015 -0.6139 -0.1334 0.040 Uiso 1 1 calc R . .
H41B H -0.0545 -0.5410 -0.1276 0.040 Uiso 1 1 calc R . .
H41C H 0.0087 -0.5420 -0.0584 0.040 Uiso 1 1 calc R . .
C42 C -0.3705(7) -0.2647(6) 0.1579(5) 0.021(2) Uani 1 1 d . . .
C43 C -0.3175(7) -0.3291(7) 0.1539(5) 0.023(2) Uani 1 1 d . . .
C44 C -0.2331(7) -0.2835(6) 0.2097(5) 0.020(2) Uani 1 1 d . . .
C45 C -0.2352(6) -0.1922(7) 0.2504(5) 0.0196(19) Uani 1 1 d . . .
C46 C -0.3204(7) -0.1815(6) 0.2194(5) 0.0177(19) Uani 1 1 d . . .
C47 C -0.4660(6) -0.2869(7) 0.1109(5) 0.026(2) Uani 1 1 d . . .
H47A H -0.5142 -0.3230 0.1272 0.039 Uiso 1 1 calc R . .
H47B H -0.4687 -0.3234 0.0630 0.039 Uiso 1 1 calc R . .
H47C H -0.4774 -0.2286 0.1120 0.039 Uiso 1 1 calc R . .
C48 C -0.3456(7) -0.4222(6) 0.0980(6) 0.029(2) Uani 1 1 d . . .
H48A H -0.2895 -0.4391 0.0918 0.043 Uiso 1 1 calc R . .
H48B H -0.3786 -0.4202 0.0542 0.043 Uiso 1 1 calc R . .
H48C H -0.3873 -0.4689 0.1112 0.043 Uiso 1 1 calc R . .
C49 C -0.1553(7) -0.3226(8) 0.2259(6) 0.031(2) Uani 1 1 d . . .
H49A H -0.1607 -0.3429 0.2656 0.047 Uiso 1 1 calc R . .
H49B H -0.0942 -0.2741 0.2374 0.047 Uiso 1 1 calc R . .
H49C H -0.1605 -0.3759 0.1850 0.047 Uiso 1 1 calc R . .
C50 C -0.1619(8) -0.1253(8) 0.3151(6) 0.032(2) Uani 1 1 d . . .
H50A H -0.1572 -0.0613 0.3189 0.048 Uiso 1 1 calc R . .
H50B H -0.1012 -0.1342 0.3129 0.048 Uiso 1 1 calc R . .
H50C H -0.1790 -0.1367 0.3560 0.048 Uiso 1 1 calc R . .
C51 C -0.3523(7) -0.0993(7) 0.2468(5) 0.026(2) Uani 1 1 d . . .
H51A H -0.3790 -0.1043 0.2859 0.040 Uiso 1 1 calc R . .
H51B H -0.4001 -0.0984 0.2096 0.040 Uiso 1 1 calc R . .
H51C H -0.2985 -0.0416 0.2630 0.040 Uiso 1 1 calc R . .
C52 C -0.0766(12) -0.0822(12) -0.4228(9) 0.067(4) Uani 1 1 d . . .
H52A H -0.0241 -0.0278 -0.3887 0.080 Uiso 1 1 calc R . .
H52B H -0.1346 -0.0653 -0.4260 0.080 Uiso 1 1 calc R . .
C53 C -0.0564(15) -0.1089(15) -0.4931(11) 0.101(7) Uani 1 1 d . . .
H53A H 0.0115 -0.0819 -0.4885 0.122 Uiso 1 1 calc R . .
H53B H -0.0918 -0.0861 -0.5246 0.122 Uiso 1 1 calc R . .
C54 C -0.0879(19) -0.2171(14) -0.5223(11) 0.117(9) Uani 1 1 d . . .
H54A H -0.1328 -0.2442 -0.5691 0.140 Uiso 1 1 calc R . .
H54B H -0.0339 -0.2403 -0.5239 0.140 Uiso 1 1 calc R . .
C55 C -0.1353(15) -0.2355(13) -0.4652(8) 0.088(6) Uani 1 1 d . . .
H55A H -0.2025 -0.2417 -0.4784 0.105 Uiso 1 1 calc R . .
H55B H -0.1307 -0.2940 -0.4594 0.105 Uiso 1 1 calc R . .
C56 C 0.1582(18) -0.1299(16) -0.3913(11) 0.105(7) Uani 1 1 d . . .
H56A H 0.2120 -0.0841 -0.3966 0.126 Uiso 1 1 calc R . .
H56B H 0.0995 -0.1196 -0.4099 0.126 Uiso 1 1 calc R . .
C57 C 0.1545(17) -0.2281(14) -0.4287(15) 0.129(10) Uani 1 1 d . . .
H57A H 0.1922 -0.2306 -0.4632 0.154 Uiso 1 1 calc R . .
H57B H 0.0891 -0.2701 -0.4524 0.154 Uiso 1 1 calc R . .
C58 C 0.1985(13) -0.2533(15) -0.3664(10) 0.086(6) Uani 1 1 d . . .
H58A H 0.1505 -0.3003 -0.3569 0.103 Uiso 1 1 calc R . .
H58B H 0.2501 -0.2778 -0.3761 0.103 Uiso 1 1 calc R . .
C59 C 0.2327(12) -0.1670(11) -0.3098(11) 0.074(5) Uani 1 1 d . . .
H59A H 0.2356 -0.1771 -0.2647 0.089 Uiso 1 1 calc R . .
H59B H 0.2962 -0.1302 -0.3093 0.089 Uiso 1 1 calc R . .
C60 C -0.0348(11) -0.4409(11) -0.4198(8) 0.064(4) Uani 1 1 d . . .
H60A H 0.0255 -0.4477 -0.4004 0.076 Uiso 1 1 calc R . .
H60B H -0.0269 -0.4145 -0.4569 0.076 Uiso 1 1 calc R . .
C61 C -0.1108(13) -0.5340(12) -0.4494(10) 0.085(6) Uani 1 1 d . . .
H61A H -0.0840 -0.5851 -0.4540 0.103 Uiso 1 1 calc R . .
H61B H -0.1490 -0.5433 -0.4959 0.103 Uiso 1 1 calc R . .
C62 C -0.1690(9) -0.5309(8) -0.3976(6) 0.041(3) Uani 1 1 d . . .
H62A H -0.2361 -0.5671 -0.4210 0.049 Uiso 1 1 calc R . .
H62B H -0.1464 -0.5551 -0.3617 0.049 Uiso 1 1 calc R . .
C63 C -0.1542(9) -0.4298(8) -0.3669(7) 0.044(3) Uani 1 1 d . . .
H63A H -0.2004 -0.4127 -0.3953 0.053 Uiso 1 1 calc R . .
H63B H -0.1618 -0.4136 -0.3188 0.053 Uiso 1 1 calc R . .
B1 B -0.5061(8) -0.7020(8) -0.3840(6) 0.026(2) Uani 1 1 d . . .
C64 C -0.4182(7) -0.6616(7) -0.3130(5) 0.026(2) Uani 1 1 d . . .
C65 C -0.4105(8) -0.7054(8) -0.2631(6) 0.034(2) Uani 1 1 d . . .
H65 H -0.4568 -0.7634 -0.2713 0.040 Uiso 1 1 calc R . .
C66 C -0.3366(8) -0.6659(9) -0.2015(6) 0.037(3) Uani 1 1 d . . .
H66 H -0.3334 -0.6979 -0.1696 0.045 Uiso 1 1 calc R . .
C67 C -0.2684(8) -0.5807(9) -0.1872(6) 0.037(3) Uani 1 1 d . . .
H67 H -0.2183 -0.5549 -0.1458 0.044 Uiso 1 1 calc R . .
C68 C -0.2734(8) -0.5331(9) -0.2335(6) 0.040(3) Uani 1 1 d . . .
H68 H -0.2277 -0.4743 -0.2239 0.048 Uiso 1 1 calc R . .
C69 C -0.3459(8) -0.5733(8) -0.2933(6) 0.033(2) Uani 1 1 d . . .
H69 H -0.3483 -0.5398 -0.3242 0.040 Uiso 1 1 calc R . .
C70 C -0.5811(7) -0.6447(7) -0.3658(5) 0.026(2) Uani 1 1 d . . .
C71 C -0.5933(8) -0.6091(7) -0.2988(6) 0.030(2) Uani 1 1 d . . .
H71 H -0.5551 -0.6164 -0.2612 0.036 Uiso 1 1 calc R . .
C72 C -0.6581(9) -0.5638(8) -0.2843(6) 0.039(3) Uani 1 1 d . . .
H72 H -0.6625 -0.5397 -0.2377 0.047 Uiso 1 1 calc R . .
C73 C -0.7162(9) -0.5542(8) -0.3383(7) 0.043(3) Uani 1 1 d . . .
H73 H -0.7616 -0.5244 -0.3293 0.052 Uiso 1 1 calc R . .
C74 C -0.7075(9) -0.5879(9) -0.4050(7) 0.045(3) Uani 1 1 d . . .
H74 H -0.7465 -0.5808 -0.4422 0.054 Uiso 1 1 calc R . .
C75 C -0.6418(8) -0.6327(8) -0.4184(6) 0.039(3) Uani 1 1 d . . .
H75 H -0.6379 -0.6562 -0.4652 0.047 Uiso 1 1 calc R . .
C76 C -0.5595(8) -0.8130(7) -0.4066(5) 0.028(2) Uani 1 1 d . . .
C77 C -0.6570(8) -0.8556(8) -0.4312(6) 0.033(2) Uani 1 1 d . . .
H77 H -0.6950 -0.8169 -0.4304 0.040 Uiso 1 1 calc R . .
C78 C -0.7014(9) -0.9524(8) -0.4567(7) 0.046(3) Uani 1 1 d . . .
H78 H -0.7679 -0.9776 -0.4731 0.055 Uiso 1 1 calc R . .
C79 C -0.6492(10) -1.0118(8) -0.4583(7) 0.046(3) Uani 1 1 d . . .
H79 H -0.6793 -1.0775 -0.4762 0.055 Uiso 1 1 calc R . .
C80 C -0.5534(9) -0.9743(8) -0.4335(6) 0.039(3) Uani 1 1 d . . .
H80 H -0.5166 -1.0141 -0.4333 0.047 Uiso 1 1 calc R . .
C81 C -0.5098(7) -0.8773(7) -0.4086(5) 0.028(2) Uani 1 1 d . . .
H81 H -0.4433 -0.8531 -0.3922 0.034 Uiso 1 1 calc R . .
C82 C -0.4627(6) -0.6796(7) -0.4474(5) 0.023(2) Uani 1 1 d . . .
C83 C -0.4485(8) -0.5926(7) -0.4570(5) 0.030(2) Uani 1 1 d . . .
H83 H -0.4677 -0.5466 -0.4273 0.036 Uiso 1 1 calc R . .
C84 C -0.4078(8) -0.5719(7) -0.5080(5) 0.030(2) Uani 1 1 d . . .
H84 H -0.4006 -0.5132 -0.5130 0.036 Uiso 1 1 calc R . .
C85 C -0.3773(7) -0.6369(7) -0.5519(5) 0.030(2) Uani 1 1 d . . .
H85 H -0.3491 -0.6232 -0.5867 0.036 Uiso 1 1 calc R . .
C86 C -0.3892(8) -0.7220(7) -0.5433(5) 0.032(2) Uani 1 1 d . . .
H86 H -0.3687 -0.7670 -0.5726 0.039 Uiso 1 1 calc R . .
C87 C -0.4303(7) -0.7425(7) -0.4931(5) 0.027(2) Uani 1 1 d . . .
H87 H -0.4371 -0.8017 -0.4890 0.033 Uiso 1 1 calc R . .
O16 O -0.1293(11) -0.7395(10) -0.3731(8) 0.106(5) Uani 1 1 d . . .
C88 C -0.2097(15) -0.7462(12) -0.3459(13) 0.099(8) Uani 1 1 d . . .
H88A H -0.2654 -0.7550 -0.3823 0.119 Uiso 1 1 calc R . .
H88B H -0.1987 -0.6886 -0.3058 0.119 Uiso 1 1 calc R . .
C89 C -0.2249(15) -0.8290(13) -0.3230(13) 0.102(8) Uani 1 1 d . . .
H89A H -0.2329 -0.8126 -0.2750 0.122 Uiso 1 1 calc R . .
H89B H -0.2807 -0.8816 -0.3550 0.122 Uiso 1 1 calc R . .
C90 C -0.1384(17) -0.8525(19) -0.3259(14) 0.123(9) Uani 1 1 d . . .
H90A H -0.0940 -0.8251 -0.2789 0.147 Uiso 1 1 calc R . .
H90B H -0.1531 -0.9211 -0.3427 0.147 Uiso 1 1 calc R . .
C91 C -0.0985(14) -0.8152(15) -0.3728(11) 0.085(6) Uani 1 1 d . . .
H91A H -0.0291 -0.7941 -0.3572 0.102 Uiso 1 1 calc R . .
H91B H -0.1192 -0.8632 -0.4203 0.102 Uiso 1 1 calc R . .
O17 O -0.4658(6) -0.3923(5) -0.0827(5) 0.049(2) Uani 1 1 d . . .
H17A H -0.4507 -0.3414 -0.0895 0.073 Uiso 1 1 calc R . .
C92 C -0.4114(8) -0.4467(8) -0.1116(7) 0.039(3) Uani 1 1 d . . .
H92A H -0.3470 -0.4206 -0.0817 0.059 Uiso 1 1 calc R . .
H92B H -0.4106 -0.4457 -0.1585 0.059 Uiso 1 1 calc R . .
H92C H -0.4392 -0.5112 -0.1145 0.059 Uiso 1 1 calc R . .
O18 O -0.4634(6) 0.0852(6) -0.1242(5) 0.051(2) Uani 1 1 d . . .
H18 H -0.4147 0.1324 -0.1059 0.077 Uiso 1 1 calc R . .
C93 C -0.4911(9) 0.0510(9) -0.0709(8) 0.051(3) Uani 1 1 d . . .
H93A H -0.4536 0.0127 -0.0610 0.076 Uiso 1 1 calc R . .
H93B H -0.5578 0.0132 -0.0873 0.076 Uiso 1 1 calc R . .
H93C H -0.4807 0.1040 -0.0282 0.076 Uiso 1 1 calc R . .
O19 O 0.0649(14) -0.0220(15) 0.0223(10) 0.059(5) Uani 0.50 1 d PDU A -1
C94 C 0.073(3) 0.049(4) -0.019(3) 0.13(2) Uani 0.50 1 d PDU A -1
H94A H 0.1333 0.1010 0.0041 0.160 Uiso 0.50 1 calc PR A -1
H94B H 0.0743 0.0162 -0.0671 0.160 Uiso 0.50 1 calc PR A -1
C95 C 0.004(2) 0.082(2) -0.0205(17) 0.066(8) Uani 0.50 1 d PDU A -1
H95A H -0.0455 0.0479 -0.0652 0.079 Uiso 0.50 1 calc PR A -1
H95B H 0.0259 0.1494 -0.0141 0.079 Uiso 0.50 1 calc PR A -1
C96 C -0.036(4) 0.067(3) 0.044(3) 0.16(2) Uani 0.50 1 d PDU A -1
H96A H 0.0039 0.1163 0.0893 0.190 Uiso 0.50 1 calc PR A -1
H96B H -0.1012 0.0670 0.0387 0.190 Uiso 0.50 1 calc PR A -1
C97 C -0.0308(18) -0.0147(18) 0.0421(12) 0.037(5) Uani 0.50 1 d PDU A -1
H97A H -0.0855 -0.0648 0.0065 0.044 Uiso 0.50 1 calc PR A -1
H97B H -0.0309 -0.0213 0.0880 0.044 Uiso 0.50 1 calc PR A -1
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'
B B 0.0013 0.0007 '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'
K K 0.2009 0.2494 '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
O5 Ir1 C24 167.5(3) . . ?
O5 Ir1 O1 76.8(2) . . ?
C24 Ir1 O1 110.4(3) . . ?
O5 Ir1 N3 86.7(3) . . ?
C24 Ir1 N3 104.5(3) . . ?
O1 Ir1 N3 79.0(2) . . ?
O5 Ir1 C26 101.8(3) . . ?
C24 Ir1 C26 66.0(4) . . ?
O1 Ir1 C26 117.5(3) . . ?
N3 Ir1 C26 162.6(3) . . ?
O5 Ir1 C23 134.4(3) . . ?
C24 Ir1 C23 39.9(4) . . ?
O1 Ir1 C23 148.7(3) . . ?
N3 Ir1 C23 97.2(3) . . ?
C26 Ir1 C23 66.0(3) . . ?
O5 Ir1 C25 131.3(3) . . ?
C24 Ir1 C25 39.6(4) . . ?
O1 Ir1 C25 96.8(3) . . ?
N3 Ir1 C25 140.2(3) . . ?
C26 Ir1 C25 38.6(4) . . ?
C23 Ir1 C25 66.2(4) . . ?
O5 Ir1 C22 103.0(3) . . ?
C24 Ir1 C22 66.2(4) . . ?
O1 Ir1 C22 157.1(3) . . ?
N3 Ir1 C22 123.9(3) . . ?
C26 Ir1 C22 39.6(4) . . ?
C23 Ir1 C22 39.0(3) . . ?
C25 Ir1 C22 65.7(4) . . ?
O7 Ir2 C42 111.1(3) . . ?
O7 Ir2 O9 77.1(2) . 2 ?
C42 Ir2 O9 166.5(3) . 2 ?
O7 Ir2 N1 77.4(2) . . ?
C42 Ir2 N1 103.9(3) . . ?
O9 Ir2 N1 88.1(3) 2 . ?
O7 Ir2 C45 154.8(3) . . ?
C42 Ir2 C45 66.2(4) . . ?
O9 Ir2 C45 101.7(3) 2 . ?
N1 Ir2 C45 127.7(3) . . ?
O7 Ir2 C44 115.3(3) . . ?
C42 Ir2 C44 66.2(3) . . ?
O9 Ir2 C44 100.8(3) 2 . ?
N1 Ir2 C44 165.6(3) . . ?
C45 Ir2 C44 39.7(3) . . ?
O7 Ir2 C46 149.8(3) . . ?
C42 Ir2 C46 39.7(4) . . ?
O9 Ir2 C46 133.0(3) 2 . ?
N1 Ir2 C46 99.8(3) . . ?
C45 Ir2 C46 38.8(3) . . ?
C44 Ir2 C46 65.9(3) . . ?
O7 Ir2 C43 95.7(3) . . ?
C42 Ir2 C43 39.7(3) . . ?
O9 Ir2 C43 131.2(3) 2 . ?
N1 Ir2 C43 138.1(3) . . ?
C45 Ir2 C43 65.8(4) . . ?
C44 Ir2 C43 38.8(4) . . ?
C46 Ir2 C43 66.0(3) . . ?
O3 Ir3 O11 78.1(2) 2 2 ?
O3 Ir3 C36 166.6(3) 2 . ?
O11 Ir3 C36 113.7(3) 2 . ?
O3 Ir3 N2 87.0(3) 2 . ?
O11 Ir3 N2 77.7(3) 2 . ?
C36 Ir3 N2 101.5(3) . . ?
O3 Ir3 C34 103.5(3) 2 . ?
O11 Ir3 C34 113.1(3) 2 . ?
C36 Ir3 C34 66.5(4) . . ?
N2 Ir3 C34 166.1(3) . . ?
O3 Ir3 C32 128.8(3) 2 . ?
O11 Ir3 C32 153.0(3) 2 . ?
C36 Ir3 C32 39.8(3) . . ?
N2 Ir3 C32 100.4(3) . . ?
C34 Ir3 C32 65.9(4) . . ?
O3 Ir3 C35 136.9(3) 2 . ?
O11 Ir3 C35 96.2(3) 2 . ?
C36 Ir3 C35 39.2(3) . . ?
N2 Ir3 C35 134.1(3) . . ?
C34 Ir3 C35 39.3(4) . . ?
C32 Ir3 C35 65.5(3) . . ?
O3 Ir3 C33 100.5(3) 2 . ?
O11 Ir3 C33 151.6(3) 2 . ?
C36 Ir3 C33 66.1(3) . . ?
N2 Ir3 C33 130.7(3) . . ?
C34 Ir3 C33 39.1(4) . . ?
C32 Ir3 C33 38.9(4) . . ?
C35 Ir3 C33 65.2(3) . . ?
O6 K1 O13 95.6(3) . . ?
O6 K1 O10 94.2(2) . . ?
O13 K1 O10 78.7(3) . . ?
O6 K1 O4 95.4(2) . 2 ?
O13 K1 O4 168.0(3) . 2 ?
O10 K1 O4 95.7(2) . 2 ?
O6 K1 O14 172.1(4) . . ?
O13 K1 O14 89.4(4) . . ?
O10 K1 O14 80.8(4) . . ?
O4 K1 O14 79.2(4) 2 . ?
O6 K1 O15 82.8(2) . . ?
O13 K1 O15 89.9(3) . . ?
O10 K1 O15 167.9(3) . . ?
O4 K1 O15 96.2(2) 2 . ?
O14 K1 O15 103.3(4) . . ?
O6 K1 C56 165.2(4) . . ?
O13 K1 C56 69.8(5) . . ?
O10 K1 C56 85.5(4) . . ?
O4 K1 C56 99.4(4) 2 . ?
O14 K1 C56 21.4(5) . . ?
O15 K1 C56 94.4(4) . . ?
C6 O1 Ir1 122.6(6) . . ?
C7 O3 Ir3 130.7(6) . 2 ?
C7 O4 K1 146.9(6) . 2 ?
C13 O5 Ir1 132.4(6) . . ?
C13 O6 K1 149.4(6) . . ?
C14 O7 Ir2 121.8(5) . . ?
C20 O9 Ir2 134.5(6) . 2 ?
C20 O10 K1 148.4(6) . . ?
C21 O11 Ir3 123.1(6) . 2 ?
C52 O13 C55 103.0(12) . . ?
C52 O13 K1 133.4(10) . . ?
C55 O13 K1 120.0(10) . . ?
C59 O14 C56 103.9(15) . . ?
C59 O14 K1 115.5(10) . . ?
C56 O14 K1 113.6(14) . . ?
C60 O15 C63 107.5(10) . . ?
C60 O15 K1 135.1(8) . . ?
C63 O15 K1 114.8(6) . . ?
C1 N1 C5 119.5(8) . . ?
C1 N1 Ir2 115.5(6) . . ?
C5 N1 Ir2 124.4(6) . . ?
C12 N2 C8 118.0(8) . . ?
C12 N2 Ir3 117.1(6) . . ?
C8 N2 Ir3 124.2(6) . . ?
C15 N3 C19 118.6(7) . . ?
C15 N3 Ir1 124.5(6) . . ?
C19 N3 Ir1 116.5(6) . . ?
N1 C1 C2 121.8(9) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C1 C2 C3 121.7(9) . . ?
C1 C2 C6 117.6(8) . . ?
C3 C2 C6 120.4(8) . . ?
C2 C3 C4 114.1(8) . . ?
C2 C3 H3 122.9 . . ?
C4 C3 H3 122.9 . . ?
C5 C4 C3 120.8(8) . . ?
C5 C4 C7 119.9(8) . . ?
C3 C4 C7 119.2(8) . . ?
N1 C5 C4 121.8(9) . . ?
N1 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
O2 C6 O1 126.6(9) . . ?
O2 C6 C2 120.3(8) . . ?
O1 C6 C2 113.0(8) . . ?
O4 C7 O3 127.4(8) . . ?
O4 C7 C4 120.8(8) . . ?
O3 C7 C4 111.7(8) . . ?
N2 C8 C9 121.9(9) . . ?
N2 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C10 119.4(9) . . ?
C8 C9 C13 119.4(8) . . ?
C10 C9 C13 121.1(8) . . ?
C9 C10 C11 119.3(9) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 117.9(8) . . ?
C12 C11 C14 117.5(8) . . ?
C10 C11 C14 124.2(8) . . ?
N2 C12 C11 123.3(8) . . ?
N2 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
O6 C13 O5 127.8(8) . . ?
O6 C13 C9 119.7(8) . . ?
O5 C13 C9 112.5(8) . . ?
O8 C14 O7 126.0(8) . . ?
O8 C14 C11 120.4(8) . . ?
O7 C14 C11 113.5(7) . . ?
N3 C15 C16 122.1(8) . . ?
N3 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C17 118.8(8) . . ?
C15 C16 C20 118.0(8) . . ?
C17 C16 C20 123.1(8) . . ?
C16 C17 C18 119.1(8) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 119.3(8) . . ?
C19 C18 C21 114.9(8) . . ?
C17 C18 C21 124.8(8) . . ?
N3 C19 C18 122.0(8) . . ?
N3 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
O10 C20 O9 126.2(9) . . ?
O10 C20 C16 121.4(8) . . ?
O9 C20 C16 112.4(8) . . ?
O12 C21 O11 127.1(8) . . ?
O12 C21 C18 120.4(9) . . ?
O11 C21 C18 112.5(8) . . ?
C23 C22 C26 107.4(8) . . ?
C23 C22 C27 126.7(10) . . ?
C26 C22 C27 125.8(10) . . ?
C23 C22 Ir1 69.8(5) . . ?
C26 C22 Ir1 69.5(5) . . ?
C27 C22 Ir1 127.7(7) . . ?
C22 C23 C24 107.8(8) . . ?
C22 C23 C28 126.1(9) . . ?
C24 C23 C28 126.1(9) . . ?
C22 C23 Ir1 71.2(5) . . ?
C24 C23 Ir1 68.8(5) . . ?
C28 C23 Ir1 126.9(7) . . ?
C25 C24 C23 108.2(8) . . ?
C25 C24 C29 126.0(9) . . ?
C23 C24 C29 125.6(9) . . ?
C25 C24 Ir1 72.0(5) . . ?
C23 C24 Ir1 71.3(5) . . ?
C29 C24 Ir1 126.5(7) . . ?
C26 C25 C24 107.7(9) . . ?
C26 C25 C30 126.7(9) . . ?
C24 C25 C30 125.6(10) . . ?
C26 C25 Ir1 70.1(5) . . ?
C24 C25 Ir1 68.3(5) . . ?
C30 C25 Ir1 125.4(7) . . ?
C25 C26 C22 108.8(8) . . ?
C25 C26 C31 126.7(10) . . ?
C22 C26 C31 124.2(10) . . ?
C25 C26 Ir1 71.3(5) . . ?
C22 C26 Ir1 70.9(5) . . ?
C31 C26 Ir1 127.6(7) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C36 107.7(8) . . ?
C33 C32 C37 127.8(9) . . ?
C36 C32 C37 124.6(9) . . ?
C33 C32 Ir3 70.7(5) . . ?
C36 C32 Ir3 69.0(5) . . ?
C37 C32 Ir3 125.7(6) . . ?
C32 C33 C34 108.9(8) . . ?
C32 C33 C38 125.1(9) . . ?
C34 C33 C38 126.0(10) . . ?
C32 C33 Ir3 70.4(5) . . ?
C34 C33 Ir3 70.2(5) . . ?
C38 C33 Ir3 125.9(6) . . ?
C33 C34 C35 107.1(8) . . ?
C33 C34 C39 125.2(10) . . ?
C35 C34 C39 127.4(10) . . ?
C33 C34 Ir3 70.8(5) . . ?
C35 C34 Ir3 70.6(5) . . ?
C39 C34 Ir3 128.4(7) . . ?
C36 C35 C34 108.7(8) . . ?
C36 C35 C40 126.9(9) . . ?
C34 C35 C40 124.1(9) . . ?
C36 C35 Ir3 69.2(5) . . ?
C34 C35 Ir3 70.1(5) . . ?
C40 C35 Ir3 121.9(6) . . ?
C35 C36 C32 107.5(8) . . ?
C35 C36 C41 127.0(8) . . ?
C32 C36 C41 125.1(9) . . ?
C35 C36 Ir3 71.6(5) . . ?
C32 C36 Ir3 71.2(5) . . ?
C41 C36 Ir3 127.9(6) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C46 C42 C43 107.9(8) . . ?
C46 C42 C47 126.7(9) . . ?
C43 C42 C47 125.0(9) . . ?
C46 C42 Ir2 71.5(5) . . ?
C43 C42 Ir2 71.8(5) . . ?
C47 C42 Ir2 127.9(6) . . ?
C44 C43 C42 107.7(8) . . ?
C44 C43 C48 127.9(9) . . ?
C42 C43 C48 124.3(9) . . ?
C44 C43 Ir2 70.0(5) . . ?
C42 C43 Ir2 68.5(5) . . ?
C48 C43 Ir2 123.7(7) . . ?
C43 C44 C45 108.2(8) . . ?
C43 C44 C49 126.8(9) . . ?
C45 C44 C49 124.9(9) . . ?
C43 C44 Ir2 71.2(5) . . ?
C45 C44 Ir2 70.1(5) . . ?
C49 C44 Ir2 125.4(6) . . ?
C46 C45 C44 108.2(8) . . ?
C46 C45 C50 127.3(9) . . ?
C44 C45 C50 124.4(8) . . ?
C46 C45 Ir2 70.9(5) . . ?
C44 C45 Ir2 70.2(5) . . ?
C50 C45 Ir2 126.9(7) . . ?
C45 C46 C42 107.8(8) . . ?
C45 C46 C51 125.6(9) . . ?
C42 C46 C51 126.6(9) . . ?
C45 C46 Ir2 70.2(5) . . ?
C42 C46 Ir2 68.8(5) . . ?
C51 C46 Ir2 127.3(6) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O13 C52 C53 107.8(15) . . ?
O13 C52 H52A 110.2 . . ?
C53 C52 H52A 110.2 . . ?
O13 C52 H52B 110.2 . . ?
C53 C52 H52B 110.2 . . ?
H52A C52 H52B 108.5 . . ?
C52 C53 C54 106.1(14) . . ?
C52 C53 H53A 110.5 . . ?
C54 C53 H53A 110.5 . . ?
C52 C53 H53B 110.5 . . ?
C54 C53 H53B 110.5 . . ?
H53A C53 H53B 108.7 . . ?
C55 C54 C53 98.2(15) . . ?
C55 C54 H54A 112.1 . . ?
C53 C54 H54A 112.1 . . ?
C55 C54 H54B 112.1 . . ?
C53 C54 H54B 112.1 . . ?
H54A C54 H54B 109.8 . . ?
O13 C55 C54 107.4(15) . . ?
O13 C55 H55A 110.2 . . ?
C54 C55 H55A 110.2 . . ?
O13 C55 H55B 110.2 . . ?
C54 C55 H55B 110.2 . . ?
H55A C55 H55B 108.5 . . ?
O14 C56 C57 104.7(18) . . ?
O14 C56 K1 45.0(10) . . ?
C57 C56 K1 96.9(15) . . ?
O14 C56 H56A 110.8 . . ?
C57 C56 H56A 110.8 . . ?
K1 C56 H56A 148.5 . . ?
O14 C56 H56B 110.8 . . ?
C57 C56 H56B 110.8 . . ?
K1 C56 H56B 72.9 . . ?
H56A C56 H56B 108.9 . . ?
C56 C57 C58 101(2) . . ?
C56 C57 H57A 111.5 . . ?
C58 C57 H57A 111.5 . . ?
C56 C57 H57B 111.5 . . ?
C58 C57 H57B 111.5 . . ?
H57A C57 H57B 109.3 . . ?
C59 C58 C57 103.3(17) . . ?
C59 C58 H58A 111.1 . . ?
C57 C58 H58A 111.1 . . ?
C59 C58 H58B 111.1 . . ?
C57 C58 H58B 111.1 . . ?
H58A C58 H58B 109.1 . . ?
O14 C59 C58 104.9(16) . . ?
O14 C59 H59A 110.8 . . ?
C58 C59 H59A 110.8 . . ?
O14 C59 H59B 110.8 . . ?
C58 C59 H59B 110.8 . . ?
H59A C59 H59B 108.8 . . ?
O15 C60 C61 108.1(11) . . ?
O15 C60 H60A 110.1 . . ?
C61 C60 H60A 110.1 . . ?
O15 C60 H60B 110.1 . . ?
C61 C60 H60B 110.1 . . ?
H60A C60 H60B 108.4 . . ?
C60 C61 C62 104.6(12) . . ?
C60 C61 H61A 110.8 . . ?
C62 C61 H61A 110.8 . . ?
C60 C61 H61B 110.8 . . ?
C62 C61 H61B 110.8 . . ?
H61A C61 H61B 108.9 . . ?
C63 C62 C61 102.2(11) . . ?
C63 C62 H62A 111.3 . . ?
C61 C62 H62A 111.3 . . ?
C63 C62 H62B 111.3 . . ?
C61 C62 H62B 111.3 . . ?
H62A C62 H62B 109.2 . . ?
O15 C63 C62 107.1(9) . . ?
O15 C63 H63A 110.3 . . ?
C62 C63 H63A 110.3 . . ?
O15 C63 H63B 110.3 . . ?
C62 C63 H63B 110.3 . . ?
H63A C63 H63B 108.5 . . ?
C76 B1 C64 111.9(8) . . ?
C76 B1 C82 110.3(8) . . ?
C64 B1 C82 107.8(8) . . ?
C76 B1 C70 109.5(8) . . ?
C64 B1 C70 107.0(8) . . ?
C82 B1 C70 110.3(8) . . ?
C65 C64 C69 113.5(9) . . ?
C65 C64 B1 124.2(9) . . ?
C69 C64 B1 122.1(9) . . ?
C66 C65 C64 122.2(11) . . ?
C66 C65 H65 118.9 . . ?
C64 C65 H65 118.9 . . ?
C67 C66 C65 120.6(10) . . ?
C67 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C66 C67 C68 119.9(10) . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C69 C68 C67 118.4(11) . . ?
C69 C68 H68 120.8 . . ?
C67 C68 H68 120.8 . . ?
C68 C69 C64 125.4(10) . . ?
C68 C69 H69 117.3 . . ?
C64 C69 H69 117.3 . . ?
C71 C70 C75 114.3(10) . . ?
C71 C70 B1 123.9(9) . . ?
C75 C70 B1 121.7(9) . . ?
C72 C71 C70 123.7(11) . . ?
C72 C71 H71 118.2 . . ?
C70 C71 H71 118.2 . . ?
C73 C72 C71 119.5(11) . . ?
C73 C72 H72 120.3 . . ?
C71 C72 H72 120.3 . . ?
C74 C73 C72 119.4(11) . . ?
C74 C73 H73 120.3 . . ?
C72 C73 H73 120.3 . . ?
C73 C74 C75 120.3(12) . . ?
C73 C74 H74 119.9 . . ?
C75 C74 H74 119.9 . . ?
C74 C75 C70 122.9(11) . . ?
C74 C75 H75 118.5 . . ?
C70 C75 H75 118.5 . . ?
C77 C76 C81 113.6(10) . . ?
C77 C76 B1 124.1(9) . . ?
C81 C76 B1 122.2(9) . . ?
C76 C77 C78 123.3(11) . . ?
C76 C77 H77 118.3 . . ?
C78 C77 H77 118.3 . . ?
C79 C78 C77 120.5(12) . . ?
C79 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
C80 C79 C78 119.0(11) . . ?
C80 C79 H79 120.5 . . ?
C78 C79 H79 120.5 . . ?
C79 C80 C81 119.8(11) . . ?
C79 C80 H80 120.1 . . ?
C81 C80 H80 120.1 . . ?
C80 C81 C76 123.8(10) . . ?
C80 C81 H81 118.1 . . ?
C76 C81 H81 118.1 . . ?
C87 C82 C83 114.4(9) . . ?
C87 C82 B1 122.9(9) . . ?
C83 C82 B1 122.6(9) . . ?
C84 C83 C82 122.7(10) . . ?
C84 C83 H83 118.7 . . ?
C82 C83 H83 118.7 . . ?
C83 C84 C85 120.4(9) . . ?
C83 C84 H84 119.8 . . ?
C85 C84 H84 119.8 . . ?
C86 C85 C84 118.3(10) . . ?
C86 C85 H85 120.9 . . ?
C84 C85 H85 120.9 . . ?
C87 C86 C85 121.2(10) . . ?
C87 C86 H86 119.4 . . ?
C85 C86 H86 119.4 . . ?
C86 C87 C82 123.0(9) . . ?
C86 C87 H87 118.5 . . ?
C82 C87 H87 118.5 . . ?
C91 O16 C88 109.3(13) . . ?
O16 C88 C89 106.7(14) . . ?
O16 C88 H88A 110.4 . . ?
C89 C88 H88A 110.4 . . ?
O16 C88 H88B 110.4 . . ?
C89 C88 H88B 110.4 . . ?
H88A C88 H88B 108.6 . . ?
C90 C89 C88 103.5(15) . . ?
C90 C89 H89A 111.1 . . ?
C88 C89 H89A 111.1 . . ?
C90 C89 H89B 111.1 . . ?
C88 C89 H89B 111.1 . . ?
H89A C89 H89B 109.0 . . ?
C91 C90 C89 107.2(16) . . ?
C91 C90 H90A 110.3 . . ?
C89 C90 H90A 110.3 . . ?
C91 C90 H90B 110.3 . . ?
C89 C90 H90B 110.3 . . ?
H90A C90 H90B 108.5 . . ?
O16 C91 C90 107.2(16) . . ?
O16 C91 H91A 110.3 . . ?
C90 C91 H91A 110.3 . . ?
O16 C91 H91B 110.3 . . ?
C90 C91 H91B 110.3 . . ?
H91A C91 H91B 108.5 . . ?
C92 O17 H17A 109.5 . . ?
O17 C92 H92A 109.5 . . ?
O17 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
O17 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C93 O18 H18 109.5 . . ?
O18 C93 H93A 109.5 . . ?
O18 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
O18 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C94 O19 C97 97(2) . . ?
C95 C94 O19 112(3) . . ?
C95 C94 H94A 109.1 . . ?
O19 C94 H94A 109.1 . . ?
C95 C94 H94B 109.1 . . ?
O19 C94 H94B 109.1 . . ?
H94A C94 H94B 107.9 . . ?
C94 C95 C96 103(2) . . ?
C94 C95 H95A 111.1 . . ?
C96 C95 H95A 111.1 . . ?
C94 C95 H95B 111.1 . . ?
C96 C95 H95B 111.1 . . ?
H95A C95 H95B 109.1 . . ?
C97 C96 C95 104(2) . . ?
C97 C96 H96A 111.0 . . ?
C95 C96 H96A 111.0 . . ?
C97 C96 H96B 111.0 . . ?
C95 C96 H96B 111.0 . . ?
H96A C96 H96B 109.0 . . ?
C96 C97 O19 108(3) . . ?
C96 C97 H97A 110.2 . . ?
O19 C97 H97A 110.2 . . ?
C96 C97 H97B 110.2 . . ?
O19 C97 H97B 110.2 . . ?
H97A C97 H97B 108.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 O5 2.112(6) . ?
Ir1 C24 2.117(9) . ?
Ir1 O1 2.122(6) . ?
Ir1 N3 2.142(7) . ?
Ir1 C26 2.151(9) . ?
Ir1 C23 2.151(9) . ?
Ir1 C25 2.166(9) . ?
Ir1 C22 2.169(9) . ?
Ir2 O7 2.115(6) . ?
Ir2 C42 2.121(9) . ?
Ir2 O9 2.141(6) 2 ?
Ir2 N1 2.142(7) . ?
Ir2 C45 2.148(9) . ?
Ir2 C44 2.149(8) . ?
Ir2 C46 2.158(8) . ?
Ir2 C43 2.166(9) . ?
Ir3 O3 2.118(6) 2 ?
Ir3 O11 2.121(6) 2 ?
Ir3 C36 2.126(9) . ?
Ir3 N2 2.146(7) . ?
Ir3 C34 2.151(9) . ?
Ir3 C32 2.154(8) . ?
Ir3 C35 2.158(8) . ?
Ir3 C33 2.159(9) . ?
K1 O6 2.646(7) . ?
K1 O13 2.704(11) . ?
K1 O10 2.710(7) . ?
K1 O4 2.710(7) 2 ?
K1 O14 2.723(12) . ?
K1 O15 2.862(8) . ?
K1 C56 3.53(2) . ?
O1 C6 1.290(11) . ?
O2 C6 1.244(11) . ?
O3 C7 1.299(11) . ?
O3 Ir3 2.118(6) 2 ?
O4 C7 1.231(11) . ?
O4 K1 2.710(7) 2 ?
O5 C13 1.294(11) . ?
O6 C13 1.227(11) . ?
O7 C14 1.302(11) . ?
O8 C14 1.246(10) . ?
O9 C20 1.281(11) . ?
O9 Ir2 2.141(6) 2 ?
O10 C20 1.239(11) . ?
O11 C21 1.297(11) . ?
O11 Ir3 2.121(6) 2 ?
O12 C21 1.236(11) . ?
O13 C52 1.379(18) . ?
O13 C55 1.43(2) . ?
O14 C59 1.387(18) . ?
O14 C56 1.40(2) . ?
O15 C60 1.419(15) . ?
O15 C63 1.431(14) . ?
N1 C1 1.336(12) . ?
N1 C5 1.350(12) . ?
N2 C12 1.349(11) . ?
N2 C8 1.365(11) . ?
N3 C15 1.358(12) . ?
N3 C19 1.360(11) . ?
C1 C2 1.399(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.408(13) . ?
C2 C6 1.516(13) . ?
C3 C4 1.453(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(12) . ?
C4 C7 1.522(13) . ?
C5 H5 0.9500 . ?
C8 C9 1.377(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(13) . ?
C9 C13 1.524(13) . ?
C10 C11 1.395(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(13) . ?
C11 C14 1.498(12) . ?
C12 H12 0.9500 . ?
C15 C16 1.393(13) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(13) . ?
C16 C20 1.506(13) . ?
C17 C18 1.395(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(12) . ?
C18 C21 1.516(12) . ?
C19 H19 0.9500 . ?
C22 C23 1.441(13) . ?
C22 C26 1.464(14) . ?
C22 C27 1.480(14) . ?
C23 C24 1.457(14) . ?
C23 C28 1.502(13) . ?
C24 C25 1.453(13) . ?
C24 C29 1.527(14) . ?
C25 C26 1.426(14) . ?
C25 C30 1.485(15) . ?
C26 C31 1.509(14) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.437(14) . ?
C32 C36 1.457(13) . ?
C32 C37 1.493(14) . ?
C33 C34 1.442(14) . ?
C33 C38 1.521(13) . ?
C34 C35 1.449(14) . ?
C34 C39 1.491(14) . ?
C35 C36 1.437(13) . ?
C35 C40 1.497(13) . ?
C36 C41 1.516(13) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C46 1.454(13) . ?
C42 C43 1.456(13) . ?
C42 C47 1.505(13) . ?
C43 C44 1.433(14) . ?
C43 C48 1.484(14) . ?
C44 C45 1.458(13) . ?
C44 C49 1.515(13) . ?
C45 C46 1.431(13) . ?
C45 C50 1.491(14) . ?
C46 C51 1.500(12) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.50(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.55(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.55(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.50(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.56(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.41(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.50(2) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.500(19) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.481(16) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
B1 C76 1.620(16) . ?
B1 C64 1.652(15) . ?
B1 C82 1.656(14) . ?
B1 C70 1.665(15) . ?
C64 C65 1.415(14) . ?
C64 C69 1.434(15) . ?
C65 C66 1.408(15) . ?
C65 H65 0.9500 . ?
C66 C67 1.388(17) . ?
C66 H66 0.9500 . ?
C67 C68 1.393(16) . ?
C67 H67 0.9500 . ?
C68 C69 1.374(15) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.400(14) . ?
C70 C75 1.405(15) . ?
C71 C72 1.392(15) . ?
C71 H71 0.9500 . ?
C72 C73 1.384(18) . ?
C72 H72 0.9500 . ?
C73 C74 1.370(17) . ?
C73 H73 0.9500 . ?
C74 C75 1.394(16) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C76 C77 1.399(15) . ?
C76 C81 1.418(14) . ?
C77 C78 1.399(16) . ?
C77 H77 0.9500 . ?
C78 C79 1.382(18) . ?
C78 H78 0.9500 . ?
C79 C80 1.371(18) . ?
C79 H79 0.9500 . ?
C80 C81 1.401(15) . ?
C80 H80 0.9500 . ?
C81 H81 0.9500 . ?
C82 C87 1.414(14) . ?
C82 C83 1.421(13) . ?
C83 C84 1.389(15) . ?
C83 H83 0.9500 . ?
C84 C85 1.395(15) . ?
C84 H84 0.9500 . ?
C85 C86 1.383(15) . ?
C85 H85 0.9500 . ?
C86 C87 1.376(15) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
O16 C91 1.40(2) . ?
O16 C88 1.426(19) . ?
C88 C89 1.50(2) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.47(3) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.42(3) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
O17 C92 1.426(13) . ?
O17 H17A 0.8400 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
O18 C93 1.446(16) . ?
O18 H18 0.8400 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
O19 C94 1.59(3) . ?
O19 C97 1.61(3) . ?
C94 C95 1.31(4) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.62(6) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.31(4) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
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
O17 H17A O2 0.84 1.97 2.807(10) 177.0 .
O18 H18 O12 0.84 1.99 2.784(11) 156.4 .
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
O5 Ir1 O1 C6 -57.4(7) . . . . ?
C24 Ir1 O1 C6 112.0(7) . . . . ?
N3 Ir1 O1 C6 -146.5(7) . . . . ?
C26 Ir1 O1 C6 39.1(8) . . . . ?
C23 Ir1 O1 C6 127.6(8) . . . . ?
C25 Ir1 O1 C6 73.5(7) . . . . ?
C22 Ir1 O1 C6 34.9(11) . . . . ?
C24 Ir1 O5 C13 76.4(17) . . . . ?
O1 Ir1 O5 C13 -156.8(8) . . . . ?
N3 Ir1 O5 C13 -77.3(8) . . . . ?
C26 Ir1 O5 C13 87.4(8) . . . . ?
C23 Ir1 O5 C13 19.6(10) . . . . ?
C25 Ir1 O5 C13 115.7(8) . . . . ?
C22 Ir1 O5 C13 46.8(9) . . . . ?
O13 K1 O6 C13 -149.2(12) . . . . ?
O10 K1 O6 C13 -70.1(12) . . . . ?
O4 K1 O6 C13 26.0(12) 2 . . . ?
O15 K1 O6 C13 121.7(12) . . . . ?
C56 K1 O6 C13 -158.3(17) . . . . ?
C42 Ir2 O7 C14 -114.9(7) . . . . ?
O9 Ir2 O7 C14 53.9(6) 2 . . . ?
N1 Ir2 O7 C14 144.8(7) . . . . ?
C45 Ir2 O7 C14 -36.2(11) . . . . ?
C44 Ir2 O7 C14 -42.1(7) . . . . ?
C46 Ir2 O7 C14 -127.2(7) . . . . ?
C43 Ir2 O7 C14 -77.1(7) . . . . ?
O6 K1 O10 C20 26.1(12) . . . . ?
O13 K1 O10 C20 121.0(13) . . . . ?
O4 K1 O10 C20 -69.7(12) 2 . . . ?
O14 K1 O10 C20 -147.8(13) . . . . ?
O15 K1 O10 C20 101.1(16) . . . . ?
C56 K1 O10 C20 -168.8(13) . . . . ?
O6 K1 O13 C52 119.7(16) . . . . ?
O10 K1 O13 C52 26.5(15) . . . . ?
O4 K1 O13 C52 -37(3) 2 . . . ?
O14 K1 O13 C52 -54.2(16) . . . . ?
O15 K1 O13 C52 -157.6(16) . . . . ?
C56 K1 O13 C52 -62.8(16) . . . . ?
O6 K1 O13 C55 -85.8(13) . . . . ?
O10 K1 O13 C55 -178.9(14) . . . . ?
O4 K1 O13 C55 118.0(17) 2 . . . ?
O14 K1 O13 C55 100.3(14) . . . . ?
O15 K1 O13 C55 -3.0(13) . . . . ?
C56 K1 O13 C55 91.7(14) . . . . ?
O13 K1 O14 C59 -142.7(14) . . . . ?
O10 K1 O14 C59 138.7(14) . . . . ?
O4 K1 O14 C59 41.0(13) 2 . . . ?
O15 K1 O14 C59 -52.9(14) . . . . ?
C56 K1 O14 C59 -120(2) . . . . ?
O13 K1 O14 C56 -22.7(13) . . . . ?
O10 K1 O14 C56 -101.3(13) . . . . ?
O4 K1 O14 C56 161.0(13) 2 . . . ?
O15 K1 O14 C56 67.1(13) . . . . ?
O6 K1 O15 C60 172.6(13) . . . . ?
O13 K1 O15 C60 76.9(13) . . . . ?
O10 K1 O15 C60 96.4(16) . . . . ?
O4 K1 O15 C60 -92.8(13) 2 . . . ?
O14 K1 O15 C60 -12.4(13) . . . . ?
C56 K1 O15 C60 7.3(13) . . . . ?
O6 K1 O15 C63 13.5(8) . . . . ?
O13 K1 O15 C63 -82.1(9) . . . . ?
O10 K1 O15 C63 -62.7(15) . . . . ?
O4 K1 O15 C63 108.2(8) 2 . . . ?
O14 K1 O15 C63 -171.5(9) . . . . ?
C56 K1 O15 C63 -151.8(9) . . . . ?
O7 Ir2 N1 C1 40.0(6) . . . . ?
C42 Ir2 N1 C1 -68.9(7) . . . . ?
O9 Ir2 N1 C1 117.3(6) 2 . . . ?
C45 Ir2 N1 C1 -139.4(6) . . . . ?
C44 Ir2 N1 C1 -113.8(14) . . . . ?
C46 Ir2 N1 C1 -109.3(7) . . . . ?
C43 Ir2 N1 C1 -44.5(8) . . . . ?
O7 Ir2 N1 C5 -130.9(7) . . . . ?
C42 Ir2 N1 C5 120.1(7) . . . . ?
O9 Ir2 N1 C5 -53.6(7) 2 . . . ?
C45 Ir2 N1 C5 49.7(8) . . . . ?
C44 Ir2 N1 C5 75.2(16) . . . . ?
C46 Ir2 N1 C5 79.7(7) . . . . ?
C43 Ir2 N1 C5 144.5(7) . . . . ?
O3 Ir3 N2 C12 -115.9(6) 2 . . . ?
O11 Ir3 N2 C12 -37.4(6) 2 . . . ?
C36 Ir3 N2 C12 74.6(7) . . . . ?
C34 Ir3 N2 C12 104.6(15) . . . . ?
C32 Ir3 N2 C12 115.2(7) . . . . ?
C35 Ir3 N2 C12 49.2(8) . . . . ?
C33 Ir3 N2 C12 142.9(6) . . . . ?
O3 Ir3 N2 C8 54.5(7) 2 . . . ?
O11 Ir3 N2 C8 133.0(7) 2 . . . ?
C36 Ir3 N2 C8 -115.0(7) . . . . ?
C34 Ir3 N2 C8 -85.0(16) . . . . ?
C32 Ir3 N2 C8 -74.4(7) . . . . ?
C35 Ir3 N2 C8 -140.3(7) . . . . ?
C33 Ir3 N2 C8 -46.7(8) . . . . ?
O5 Ir1 N3 C15 54.9(7) . . . . ?
C24 Ir1 N3 C15 -119.4(7) . . . . ?
O1 Ir1 N3 C15 132.1(7) . . . . ?
C26 Ir1 N3 C15 -65.0(14) . . . . ?
C23 Ir1 N3 C15 -79.4(7) . . . . ?
C25 Ir1 N3 C15 -140.5(7) . . . . ?
C22 Ir1 N3 C15 -48.6(8) . . . . ?
O5 Ir1 N3 C19 -117.5(6) . . . . ?
C24 Ir1 N3 C19 68.2(7) . . . . ?
O1 Ir1 N3 C19 -40.3(6) . . . . ?
C26 Ir1 N3 C19 122.6(11) . . . . ?
C23 Ir1 N3 C19 108.2(6) . . . . ?
C25 Ir1 N3 C19 47.1(8) . . . . ?
C22 Ir1 N3 C19 139.0(6) . . . . ?
C5 N1 C1 C2 6.3(13) . . . . ?
Ir2 N1 C1 C2 -165.1(7) . . . . ?
N1 C1 C2 C3 -6.3(14) . . . . ?
N1 C1 C2 C6 167.9(8) . . . . ?
C1 C2 C3 C4 2.6(13) . . . . ?
C6 C2 C3 C4 -171.4(8) . . . . ?
C2 C3 C4 C5 0.6(12) . . . . ?
C2 C3 C4 C7 176.4(8) . . . . ?
C1 N1 C5 C4 -3.0(13) . . . . ?
Ir2 N1 C5 C4 167.6(6) . . . . ?
C3 C4 C5 N1 -0.4(13) . . . . ?
C7 C4 C5 N1 -176.3(8) . . . . ?
Ir1 O1 C6 O2 -25.7(13) . . . . ?
Ir1 O1 C6 C2 151.5(6) . . . . ?
C1 C2 C6 O2 16.3(13) . . . . ?
C3 C2 C6 O2 -169.5(8) . . . . ?
C1 C2 C6 O1 -161.0(8) . . . . ?
C3 C2 C6 O1 13.2(12) . . . . ?
K1 O4 C7 O3 -126.3(10) 2 . . . ?
K1 O4 C7 C4 54.1(15) 2 . . . ?
Ir3 O3 C7 O4 -7.0(14) 2 . . . ?
Ir3 O3 C7 C4 172.6(5) 2 . . . ?
C5 C4 C7 O4 -9.5(13) . . . . ?
C3 C4 C7 O4 174.6(8) . . . . ?
C5 C4 C7 O3 170.9(8) . . . . ?
C3 C4 C7 O3 -5.0(11) . . . . ?
C12 N2 C8 C9 2.7(13) . . . . ?
Ir3 N2 C8 C9 -167.6(7) . . . . ?
N2 C8 C9 C10 1.2(14) . . . . ?
N2 C8 C9 C13 178.7(8) . . . . ?
C8 C9 C10 C11 -2.1(14) . . . . ?
C13 C9 C10 C11 -179.7(8) . . . . ?
C9 C10 C11 C12 -0.7(13) . . . . ?
C9 C10 C11 C14 172.0(8) . . . . ?
C8 N2 C12 C11 -5.8(13) . . . . ?
Ir3 N2 C12 C11 165.2(7) . . . . ?
C10 C11 C12 N2 4.8(14) . . . . ?
C14 C11 C12 N2 -168.3(8) . . . . ?
K1 O6 C13 O5 129.1(10) . . . . ?
K1 O6 C13 C9 -51.0(16) . . . . ?
Ir1 O5 C13 O6 6.6(15) . . . . ?
Ir1 O5 C13 C9 -173.2(6) . . . . ?
C8 C9 C13 O6 7.2(13) . . . . ?
C10 C9 C13 O6 -175.3(9) . . . . ?
C8 C9 C13 O5 -172.9(8) . . . . ?
C10 C9 C13 O5 4.6(13) . . . . ?
Ir2 O7 C14 O8 23.8(12) . . . . ?
Ir2 O7 C14 C11 -152.7(6) . . . . ?
C12 C11 C14 O8 -12.5(13) . . . . ?
C10 C11 C14 O8 174.8(9) . . . . ?
C12 C11 C14 O7 164.2(8) . . . . ?
C10 C11 C14 O7 -8.5(13) . . . . ?
C19 N3 C15 C16 1.8(12) . . . . ?
Ir1 N3 C15 C16 -170.4(6) . . . . ?
N3 C15 C16 C17 1.8(13) . . . . ?
N3 C15 C16 C20 177.3(8) . . . . ?
C15 C16 C17 C18 -3.4(13) . . . . ?
C20 C16 C17 C18 -178.6(8) . . . . ?
C16 C17 C18 C19 1.4(13) . . . . ?
C16 C17 C18 C21 169.0(8) . . . . ?
C15 N3 C19 C18 -3.9(12) . . . . ?
Ir1 N3 C19 C18 169.0(6) . . . . ?
C17 C18 C19 N3 2.3(13) . . . . ?
C21 C18 C19 N3 -166.5(8) . . . . ?
K1 O10 C20 O9 125.3(10) . . . . ?
K1 O10 C20 C16 -52.3(16) . . . . ?
Ir2 O9 C20 O10 8.2(15) 2 . . . ?
Ir2 O9 C20 C16 -173.9(6) 2 . . . ?
C15 C16 C20 O10 9.7(13) . . . . ?
C17 C16 C20 O10 -175.0(9) . . . . ?
C15 C16 C20 O9 -168.2(8) . . . . ?
C17 C16 C20 O9 7.0(12) . . . . ?
Ir3 O11 C21 O12 27.4(13) 2 . . . ?
Ir3 O11 C21 C18 -151.3(6) 2 . . . ?
C19 C18 C21 O12 -23.5(12) . . . . ?
C17 C18 C21 O12 168.4(9) . . . . ?
C19 C18 C21 O11 155.3(8) . . . . ?
C17 C18 C21 O11 -12.8(12) . . . . ?
O5 Ir1 C22 C23 -148.7(5) . . . . ?
C24 Ir1 C22 C23 38.0(5) . . . . ?
O1 Ir1 C22 C23 124.4(8) . . . . ?
N3 Ir1 C22 C23 -53.8(6) . . . . ?
C26 Ir1 C22 C23 118.5(8) . . . . ?
C25 Ir1 C22 C23 81.6(6) . . . . ?
O5 Ir1 C22 C26 92.8(5) . . . . ?
C24 Ir1 C22 C26 -80.5(6) . . . . ?
O1 Ir1 C22 C26 5.9(11) . . . . ?
N3 Ir1 C22 C26 -172.4(5) . . . . ?
C23 Ir1 C22 C26 -118.5(8) . . . . ?
C25 Ir1 C22 C26 -36.9(5) . . . . ?
O5 Ir1 C22 C27 -27.2(10) . . . . ?
C24 Ir1 C22 C27 159.4(11) . . . . ?
O1 Ir1 C22 C27 -114.2(11) . . . . ?
N3 Ir1 C22 C27 67.6(11) . . . . ?
C26 Ir1 C22 C27 -120.0(12) . . . . ?
C23 Ir1 C22 C27 121.4(12) . . . . ?
C25 Ir1 C22 C27 -157.0(11) . . . . ?
C26 C22 C23 C24 0.3(10) . . . . ?
C27 C22 C23 C24 178.1(9) . . . . ?
Ir1 C22 C23 C24 -59.3(6) . . . . ?
C26 C22 C23 C28 -178.0(9) . . . . ?
C27 C22 C23 C28 -0.2(16) . . . . ?
Ir1 C22 C23 C28 122.4(10) . . . . ?
C26 C22 C23 Ir1 59.6(6) . . . . ?
C27 C22 C23 Ir1 -122.7(10) . . . . ?
O5 Ir1 C23 C22 45.1(7) . . . . ?
C24 Ir1 C23 C22 -118.6(8) . . . . ?
O1 Ir1 C23 C22 -141.8(6) . . . . ?
N3 Ir1 C23 C22 137.5(6) . . . . ?
C26 Ir1 C23 C22 -37.8(6) . . . . ?
C25 Ir1 C23 C22 -80.2(6) . . . . ?
O5 Ir1 C23 C24 163.6(5) . . . . ?
O1 Ir1 C23 C24 -23.2(8) . . . . ?
N3 Ir1 C23 C24 -103.9(5) . . . . ?
C26 Ir1 C23 C24 80.7(6) . . . . ?
C25 Ir1 C23 C24 38.4(5) . . . . ?
C22 Ir1 C23 C24 118.6(8) . . . . ?
O5 Ir1 C23 C28 -76.4(10) . . . . ?
C24 Ir1 C23 C28 120.0(11) . . . . ?
O1 Ir1 C23 C28 96.8(10) . . . . ?
N3 Ir1 C23 C28 16.1(9) . . . . ?
C26 Ir1 C23 C28 -159.3(10) . . . . ?
C25 Ir1 C23 C28 158.3(10) . . . . ?
C22 Ir1 C23 C28 -121.5(11) . . . . ?
C22 C23 C24 C25 -2.2(10) . . . . ?
C28 C23 C24 C25 176.1(9) . . . . ?
Ir1 C23 C24 C25 -63.0(6) . . . . ?
C22 C23 C24 C29 -177.2(9) . . . . ?
C28 C23 C24 C29 1.1(15) . . . . ?
Ir1 C23 C24 C29 122.0(9) . . . . ?
C22 C23 C24 Ir1 60.8(6) . . . . ?
C28 C23 C24 Ir1 -120.9(9) . . . . ?
O5 Ir1 C24 C25 48.3(17) . . . . ?
O1 Ir1 C24 C25 -75.5(6) . . . . ?
N3 Ir1 C24 C25 -158.9(5) . . . . ?
C26 Ir1 C24 C25 36.5(6) . . . . ?
C23 Ir1 C24 C25 117.2(8) . . . . ?
C22 Ir1 C24 C25 80.0(6) . . . . ?
O5 Ir1 C24 C23 -68.9(16) . . . . ?
O1 Ir1 C24 C23 167.4(5) . . . . ?
N3 Ir1 C24 C23 84.0(5) . . . . ?
C26 Ir1 C24 C23 -80.6(6) . . . . ?
C25 Ir1 C24 C23 -117.2(8) . . . . ?
C22 Ir1 C24 C23 -37.1(5) . . . . ?
O5 Ir1 C24 C29 170.1(11) . . . . ?
O1 Ir1 C24 C29 46.4(9) . . . . ?
N3 Ir1 C24 C29 -37.0(9) . . . . ?
C26 Ir1 C24 C29 158.4(10) . . . . ?
C23 Ir1 C24 C29 -121.0(11) . . . . ?
C25 Ir1 C24 C29 121.8(11) . . . . ?
C22 Ir1 C24 C29 -158.1(10) . . . . ?
C23 C24 C25 C26 3.2(10) . . . . ?
C29 C24 C25 C26 178.2(9) . . . . ?
Ir1 C24 C25 C26 -59.3(6) . . . . ?
C23 C24 C25 C30 -178.6(9) . . . . ?
C29 C24 C25 C30 -3.6(15) . . . . ?
Ir1 C24 C25 C30 118.8(10) . . . . ?
C23 C24 C25 Ir1 62.5(6) . . . . ?
C29 C24 C25 Ir1 -122.5(9) . . . . ?
O5 Ir1 C25 C26 -48.2(7) . . . . ?
C24 Ir1 C25 C26 119.4(8) . . . . ?
O1 Ir1 C25 C26 -126.6(5) . . . . ?
N3 Ir1 C25 C26 152.4(5) . . . . ?
C23 Ir1 C25 C26 80.8(6) . . . . ?
C22 Ir1 C25 C26 37.9(6) . . . . ?
O5 Ir1 C25 C24 -167.6(5) . . . . ?
O1 Ir1 C25 C24 114.0(6) . . . . ?
N3 Ir1 C25 C24 33.0(8) . . . . ?
C26 Ir1 C25 C24 -119.4(8) . . . . ?
C23 Ir1 C25 C24 -38.6(6) . . . . ?
C22 Ir1 C25 C24 -81.5(6) . . . . ?
O5 Ir1 C25 C30 73.3(10) . . . . ?
C24 Ir1 C25 C30 -119.1(12) . . . . ?
O1 Ir1 C25 C30 -5.1(9) . . . . ?
N3 Ir1 C25 C30 -86.1(10) . . . . ?
C26 Ir1 C25 C30 121.5(11) . . . . ?
C23 Ir1 C25 C30 -157.7(10) . . . . ?
C22 Ir1 C25 C30 159.4(10) . . . . ?
C24 C25 C26 C22 -3.0(10) . . . . ?
C30 C25 C26 C22 178.9(9) . . . . ?
Ir1 C25 C26 C22 -61.2(6) . . . . ?
C24 C25 C26 C31 -178.4(9) . . . . ?
C30 C25 C26 C31 3.5(16) . . . . ?
Ir1 C25 C26 C31 123.4(10) . . . . ?
C24 C25 C26 Ir1 58.2(6) . . . . ?
C30 C25 C26 Ir1 -119.9(10) . . . . ?
C23 C22 C26 C25 1.7(10) . . . . ?
C27 C22 C26 C25 -176.1(9) . . . . ?
Ir1 C22 C26 C25 61.5(6) . . . . ?
C23 C22 C26 C31 177.2(9) . . . . ?
C27 C22 C26 C31 -0.6(15) . . . . ?
Ir1 C22 C26 C31 -123.0(9) . . . . ?
C23 C22 C26 Ir1 -59.8(6) . . . . ?
C27 C22 C26 Ir1 122.4(10) . . . . ?
O5 Ir1 C26 C25 145.1(5) . . . . ?
C24 Ir1 C26 C25 -37.5(6) . . . . ?
O1 Ir1 C26 C25 64.0(6) . . . . ?
N3 Ir1 C26 C25 -97.0(12) . . . . ?
C23 Ir1 C26 C25 -81.4(6) . . . . ?
C22 Ir1 C26 C25 -118.6(8) . . . . ?
O5 Ir1 C26 C22 -96.3(5) . . . . ?
C24 Ir1 C26 C22 81.1(6) . . . . ?
O1 Ir1 C26 C22 -177.4(5) . . . . ?
N3 Ir1 C26 C22 21.6(14) . . . . ?
C23 Ir1 C26 C22 37.2(5) . . . . ?
C25 Ir1 C26 C22 118.6(8) . . . . ?
O5 Ir1 C26 C31 22.7(10) . . . . ?
C24 Ir1 C26 C31 -159.9(11) . . . . ?
O1 Ir1 C26 C31 -58.5(11) . . . . ?
N3 Ir1 C26 C31 140.6(10) . . . . ?
C23 Ir1 C26 C31 156.2(11) . . . . ?
C25 Ir1 C26 C31 -122.4(12) . . . . ?
C22 Ir1 C26 C31 119.0(12) . . . . ?
O3 Ir3 C32 C33 51.3(6) 2 . . . ?
O11 Ir3 C32 C33 -130.9(6) 2 . . . ?
C36 Ir3 C32 C33 -118.6(8) . . . . ?
N2 Ir3 C32 C33 145.9(5) . . . . ?
C34 Ir3 C32 C33 -36.9(5) . . . . ?
C35 Ir3 C32 C33 -80.2(6) . . . . ?
O3 Ir3 C32 C36 169.9(5) 2 . . . ?
O11 Ir3 C32 C36 -12.3(10) 2 . . . ?
N2 Ir3 C32 C36 -95.6(5) . . . . ?
C34 Ir3 C32 C36 81.7(6) . . . . ?
C35 Ir3 C32 C36 38.4(5) . . . . ?
C33 Ir3 C32 C36 118.6(8) . . . . ?
O3 Ir3 C32 C37 -71.9(9) 2 . . . ?
O11 Ir3 C32 C37 105.9(9) 2 . . . ?
C36 Ir3 C32 C37 118.2(11) . . . . ?
N2 Ir3 C32 C37 22.7(9) . . . . ?
C34 Ir3 C32 C37 -160.1(10) . . . . ?
C35 Ir3 C32 C37 156.6(10) . . . . ?
C33 Ir3 C32 C37 -123.2(11) . . . . ?
C36 C32 C33 C34 0.4(10) . . . . ?
C37 C32 C33 C34 -179.5(8) . . . . ?
Ir3 C32 C33 C34 59.8(6) . . . . ?
C36 C32 C33 C38 179.9(8) . . . . ?
C37 C32 C33 C38 0.0(14) . . . . ?
Ir3 C32 C33 C38 -120.7(9) . . . . ?
C36 C32 C33 Ir3 -59.4(6) . . . . ?
C37 C32 C33 Ir3 120.7(9) . . . . ?
O3 Ir3 C33 C32 -141.8(5) 2 . . . ?
O11 Ir3 C33 C32 133.8(6) 2 . . . ?
C36 Ir3 C33 C32 38.0(5) . . . . ?
N2 Ir3 C33 C32 -46.7(6) . . . . ?
C34 Ir3 C33 C32 119.6(8) . . . . ?
C35 Ir3 C33 C32 81.2(5) . . . . ?
O3 Ir3 C33 C34 98.6(6) 2 . . . ?
O11 Ir3 C33 C34 14.2(9) 2 . . . ?
C36 Ir3 C33 C34 -81.6(6) . . . . ?
N2 Ir3 C33 C34 -166.3(5) . . . . ?
C32 Ir3 C33 C34 -119.6(8) . . . . ?
C35 Ir3 C33 C34 -38.5(5) . . . . ?
O3 Ir3 C33 C38 -22.1(10) 2 . . . ?
O11 Ir3 C33 C38 -106.5(10) 2 . . . ?
C36 Ir3 C33 C38 157.6(10) . . . . ?
N2 Ir3 C33 C38 73.0(10) . . . . ?
C34 Ir3 C33 C38 -120.7(12) . . . . ?
C32 Ir3 C33 C38 119.7(11) . . . . ?
C35 Ir3 C33 C38 -159.2(10) . . . . ?
C32 C33 C34 C35 1.7(10) . . . . ?
C38 C33 C34 C35 -177.8(9) . . . . ?
Ir3 C33 C34 C35 61.6(6) . . . . ?
C32 C33 C34 C39 176.1(9) . . . . ?
C38 C33 C34 C39 -3.4(15) . . . . ?
Ir3 C33 C34 C39 -124.0(10) . . . . ?
C32 C33 C34 Ir3 -59.9(6) . . . . ?
C38 C33 C34 Ir3 120.6(9) . . . . ?
O3 Ir3 C34 C33 -90.0(5) 2 . . . ?
O11 Ir3 C34 C33 -172.7(5) 2 . . . ?
C36 Ir3 C34 C33 80.4(6) . . . . ?
N2 Ir3 C34 C33 48.2(16) . . . . ?
C32 Ir3 C34 C33 36.8(5) . . . . ?
C35 Ir3 C34 C33 117.0(8) . . . . ?
O3 Ir3 C34 C35 153.0(5) 2 . . . ?
O11 Ir3 C34 C35 70.3(6) 2 . . . ?
C36 Ir3 C34 C35 -36.6(5) . . . . ?
N2 Ir3 C34 C35 -68.8(16) . . . . ?
C32 Ir3 C34 C35 -80.2(6) . . . . ?
C33 Ir3 C34 C35 -117.0(8) . . . . ?
O3 Ir3 C34 C39 30.2(10) 2 . . . ?
O11 Ir3 C34 C39 -52.5(10) 2 . . . ?
C36 Ir3 C34 C39 -159.4(11) . . . . ?
N2 Ir3 C34 C39 168.4(11) . . . . ?
C32 Ir3 C34 C39 157.0(11) . . . . ?
C35 Ir3 C34 C39 -122.8(12) . . . . ?
C33 Ir3 C34 C39 120.2(12) . . . . ?
C33 C34 C35 C36 -3.1(10) . . . . ?
C39 C34 C35 C36 -177.4(9) . . . . ?
Ir3 C34 C35 C36 58.6(6) . . . . ?
C33 C34 C35 C40 -177.4(8) . . . . ?
C39 C34 C35 C40 8.3(15) . . . . ?
Ir3 C34 C35 C40 -115.7(9) . . . . ?
C33 C34 C35 Ir3 -61.7(6) . . . . ?
C39 C34 C35 Ir3 124.1(10) . . . . ?
O3 Ir3 C35 C36 -160.4(5) 2 . . . ?
O11 Ir3 C35 C36 120.4(5) 2 . . . ?
N2 Ir3 C35 C36 41.6(7) . . . . ?
C34 Ir3 C35 C36 -120.2(8) . . . . ?
C32 Ir3 C35 C36 -38.9(5) . . . . ?
C33 Ir3 C35 C36 -81.9(6) . . . . ?
O3 Ir3 C35 C34 -40.2(7) 2 . . . ?
O11 Ir3 C35 C34 -119.4(5) 2 . . . ?
C36 Ir3 C35 C34 120.2(8) . . . . ?
N2 Ir3 C35 C34 161.8(5) . . . . ?
C32 Ir3 C35 C34 81.2(6) . . . . ?
C33 Ir3 C35 C34 38.2(6) . . . . ?
O3 Ir3 C35 C40 78.3(9) 2 . . . ?
O11 Ir3 C35 C40 -1.0(8) 2 . . . ?
C36 Ir3 C35 C40 -121.4(10) . . . . ?
N2 Ir3 C35 C40 -79.7(9) . . . . ?
C34 Ir3 C35 C40 118.5(10) . . . . ?
C32 Ir3 C35 C40 -160.3(9) . . . . ?
C33 Ir3 C35 C40 156.7(9) . . . . ?
C34 C35 C36 C32 3.4(10) . . . . ?
C40 C35 C36 C32 177.5(8) . . . . ?
Ir3 C35 C36 C32 62.5(6) . . . . ?
C34 C35 C36 C41 176.8(8) . . . . ?
C40 C35 C36 C41 -9.1(15) . . . . ?
Ir3 C35 C36 C41 -124.1(9) . . . . ?
C34 C35 C36 Ir3 -59.1(6) . . . . ?
C40 C35 C36 Ir3 115.0(9) . . . . ?
C33 C32 C36 C35 -2.3(9) . . . . ?
C37 C32 C36 C35 177.6(8) . . . . ?
Ir3 C32 C36 C35 -62.8(6) . . . . ?
C33 C32 C36 C41 -175.9(8) . . . . ?
C37 C32 C36 C41 4.0(14) . . . . ?
Ir3 C32 C36 C41 123.6(9) . . . . ?
C33 C32 C36 Ir3 60.5(6) . . . . ?
C37 C32 C36 Ir3 -119.6(8) . . . . ?
O3 Ir3 C36 C35 80.7(15) 2 . . . ?
O11 Ir3 C36 C35 -69.4(6) 2 . . . ?
N2 Ir3 C36 C35 -150.9(5) . . . . ?
C34 Ir3 C36 C35 36.7(5) . . . . ?
C32 Ir3 C36 C35 116.6(8) . . . . ?
C33 Ir3 C36 C35 79.5(6) . . . . ?
O3 Ir3 C36 C32 -36.0(16) 2 . . . ?
O11 Ir3 C36 C32 173.9(5) 2 . . . ?
N2 Ir3 C36 C32 92.5(5) . . . . ?
C34 Ir3 C36 C32 -80.0(6) . . . . ?
C35 Ir3 C36 C32 -116.6(8) . . . . ?
C33 Ir3 C36 C32 -37.1(5) . . . . ?
O3 Ir3 C36 C41 -156.3(11) 2 . . . ?
O11 Ir3 C36 C41 53.6(9) 2 . . . ?
N2 Ir3 C36 C41 -27.8(9) . . . . ?
C34 Ir3 C36 C41 159.7(10) . . . . ?
C32 Ir3 C36 C41 -120.3(11) . . . . ?
C35 Ir3 C36 C41 123.0(11) . . . . ?
C33 Ir3 C36 C41 -157.4(10) . . . . ?
O7 Ir2 C42 C46 -170.4(4) . . . . ?
O9 Ir2 C42 C46 63.6(15) 2 . . . ?
N1 Ir2 C42 C46 -88.7(5) . . . . ?
C45 Ir2 C42 C46 36.7(5) . . . . ?
C44 Ir2 C42 C46 80.3(5) . . . . ?
C43 Ir2 C42 C46 116.9(7) . . . . ?
O7 Ir2 C42 C43 72.7(6) . . . . ?
O9 Ir2 C42 C43 -53.2(15) 2 . . . ?
N1 Ir2 C42 C43 154.4(5) . . . . ?
C45 Ir2 C42 C43 -80.1(6) . . . . ?
C44 Ir2 C42 C43 -36.6(6) . . . . ?
C46 Ir2 C42 C43 -116.9(7) . . . . ?
O7 Ir2 C42 C47 -47.8(9) . . . . ?
O9 Ir2 C42 C47 -173.8(10) 2 . . . ?
N1 Ir2 C42 C47 33.9(9) . . . . ?
C45 Ir2 C42 C47 159.3(10) . . . . ?
C44 Ir2 C42 C47 -157.2(10) . . . . ?
C46 Ir2 C42 C47 122.6(11) . . . . ?
C43 Ir2 C42 C47 -120.6(11) . . . . ?
C46 C42 C43 C44 -3.5(10) . . . . ?
C47 C42 C43 C44 -176.8(8) . . . . ?
Ir2 C42 C43 C44 59.2(6) . . . . ?
C46 C42 C43 C48 -179.7(8) . . . . ?
C47 C42 C43 C48 7.0(14) . . . . ?
Ir2 C42 C43 C48 -117.0(9) . . . . ?
C46 C42 C43 Ir2 -62.8(6) . . . . ?
C47 C42 C43 Ir2 124.0(8) . . . . ?
O7 Ir2 C43 C44 124.2(5) . . . . ?
C42 Ir2 C43 C44 -119.4(8) . . . . ?
O9 Ir2 C43 C44 46.2(7) 2 . . . ?
N1 Ir2 C43 C44 -158.3(5) . . . . ?
C45 Ir2 C43 C44 -38.1(5) . . . . ?
C46 Ir2 C43 C44 -80.8(6) . . . . ?
O7 Ir2 C43 C42 -116.4(5) . . . . ?
O9 Ir2 C43 C42 165.6(5) 2 . . . ?
N1 Ir2 C43 C42 -38.9(8) . . . . ?
C45 Ir2 C43 C42 81.3(6) . . . . ?
C44 Ir2 C43 C42 119.4(8) . . . . ?
C46 Ir2 C43 C42 38.6(5) . . . . ?
O7 Ir2 C43 C48 1.3(8) . . . . ?
C42 Ir2 C43 C48 117.7(11) . . . . ?
O9 Ir2 C43 C48 -76.6(9) 2 . . . ?
N1 Ir2 C43 C48 78.9(9) . . . . ?
C45 Ir2 C43 C48 -160.9(9) . . . . ?
C44 Ir2 C43 C48 -122.8(10) . . . . ?
C46 Ir2 C43 C48 156.4(9) . . . . ?
C42 C43 C44 C45 2.4(10) . . . . ?
C48 C43 C44 C45 178.4(9) . . . . ?
Ir2 C43 C44 C45 60.7(6) . . . . ?
C42 C43 C44 C49 -178.9(8) . . . . ?
C48 C43 C44 C49 -2.9(15) . . . . ?
Ir2 C43 C44 C49 -120.6(9) . . . . ?
C42 C43 C44 Ir2 -58.3(6) . . . . ?
C48 C43 C44 Ir2 117.7(10) . . . . ?
O7 Ir2 C44 C43 -65.6(6) . . . . ?
C42 Ir2 C44 C43 37.4(5) . . . . ?
O9 Ir2 C44 C43 -146.4(5) 2 . . . ?
N1 Ir2 C44 C43 86.0(15) . . . . ?
C45 Ir2 C44 C43 118.3(8) . . . . ?
C46 Ir2 C44 C43 81.1(6) . . . . ?
O7 Ir2 C44 C45 176.1(5) . . . . ?
C42 Ir2 C44 C45 -80.8(6) . . . . ?
O9 Ir2 C44 C45 95.3(5) 2 . . . ?
N1 Ir2 C44 C45 -32.3(16) . . . . ?
C46 Ir2 C44 C45 -37.2(5) . . . . ?
C43 Ir2 C44 C45 -118.3(8) . . . . ?
O7 Ir2 C44 C49 56.7(9) . . . . ?
C42 Ir2 C44 C49 159.8(10) . . . . ?
O9 Ir2 C44 C49 -24.1(9) 2 . . . ?
N1 Ir2 C44 C49 -151.7(11) . . . . ?
C45 Ir2 C44 C49 -119.3(11) . . . . ?
C46 Ir2 C44 C49 -156.5(10) . . . . ?
C43 Ir2 C44 C49 122.4(11) . . . . ?
C43 C44 C45 C46 -0.3(10) . . . . ?
C49 C44 C45 C46 -179.0(8) . . . . ?
Ir2 C44 C45 C46 61.1(6) . . . . ?
C43 C44 C45 C50 176.9(8) . . . . ?
C49 C44 C45 C50 -1.9(14) . . . . ?
Ir2 C44 C45 C50 -121.7(9) . . . . ?
C43 C44 C45 Ir2 -61.4(6) . . . . ?
C49 C44 C45 Ir2 119.9(9) . . . . ?
O7 Ir2 C45 C46 -126.8(7) . . . . ?
C42 Ir2 C45 C46 -37.6(5) . . . . ?
O9 Ir2 C45 C46 148.6(5) 2 . . . ?
N1 Ir2 C45 C46 51.9(7) . . . . ?
C44 Ir2 C45 C46 -118.4(8) . . . . ?
C43 Ir2 C45 C46 -81.2(6) . . . . ?
O7 Ir2 C45 C44 -8.3(10) . . . . ?
C42 Ir2 C45 C44 80.9(6) . . . . ?
O9 Ir2 C45 C44 -93.0(5) 2 . . . ?
N1 Ir2 C45 C44 170.4(5) . . . . ?
C46 Ir2 C45 C44 118.4(8) . . . . ?
C43 Ir2 C45 C44 37.2(5) . . . . ?
O7 Ir2 C45 C50 110.4(9) . . . . ?
C42 Ir2 C45 C50 -160.3(9) . . . . ?
O9 Ir2 C45 C50 25.8(9) 2 . . . ?
N1 Ir2 C45 C50 -70.9(9) . . . . ?
C44 Ir2 C45 C50 118.8(10) . . . . ?
C46 Ir2 C45 C50 -122.8(10) . . . . ?
C43 Ir2 C45 C50 156.0(9) . . . . ?
C44 C45 C46 C42 -1.9(9) . . . . ?
C50 C45 C46 C42 -179.0(9) . . . . ?
Ir2 C45 C46 C42 58.7(6) . . . . ?
C44 C45 C46 C51 177.1(8) . . . . ?
C50 C45 C46 C51 0.1(15) . . . . ?
Ir2 C45 C46 C51 -122.3(9) . . . . ?
C44 C45 C46 Ir2 -60.6(6) . . . . ?
C50 C45 C46 Ir2 122.3(9) . . . . ?
C43 C42 C46 C45 3.4(9) . . . . ?
C47 C42 C46 C45 176.5(8) . . . . ?
Ir2 C42 C46 C45 -59.6(6) . . . . ?
C43 C42 C46 C51 -175.7(8) . . . . ?
C47 C42 C46 C51 -2.6(14) . . . . ?
Ir2 C42 C46 C51 121.4(9) . . . . ?
C43 C42 C46 Ir2 63.0(6) . . . . ?
C47 C42 C46 Ir2 -123.9(9) . . . . ?
O7 Ir2 C46 C45 137.3(6) . . . . ?
C42 Ir2 C46 C45 119.2(7) . . . . ?
O9 Ir2 C46 C45 -44.2(7) 2 . . . ?
N1 Ir2 C46 C45 -140.8(5) . . . . ?
C44 Ir2 C46 C45 38.0(5) . . . . ?
C43 Ir2 C46 C45 80.6(6) . . . . ?
O7 Ir2 C46 C42 18.1(8) . . . . ?
O9 Ir2 C46 C42 -163.4(5) 2 . . . ?
N1 Ir2 C46 C42 100.0(5) . . . . ?
C45 Ir2 C46 C42 -119.2(7) . . . . ?
C44 Ir2 C46 C42 -81.3(5) . . . . ?
C43 Ir2 C46 C42 -38.6(5) . . . . ?
O7 Ir2 C46 C51 -102.5(9) . . . . ?
C42 Ir2 C46 C51 -120.6(10) . . . . ?
O9 Ir2 C46 C51 76.0(9) 2 . . . ?
N1 Ir2 C46 C51 -20.6(9) . . . . ?
C45 Ir2 C46 C51 120.2(11) . . . . ?
C44 Ir2 C46 C51 158.2(10) . . . . ?
C43 Ir2 C46 C51 -159.2(10) . . . . ?
C55 O13 C52 C53 -37.3(19) . . . . ?
K1 O13 C52 C53 120.2(15) . . . . ?
O13 C52 C53 C54 18(2) . . . . ?
C52 C53 C54 C55 7(2) . . . . ?
C52 O13 C55 C54 43(2) . . . . ?
K1 O13 C55 C54 -118.0(15) . . . . ?
C53 C54 C55 O13 -30(2) . . . . ?
C59 O14 C56 C57 41(2) . . . . ?
K1 O14 C56 C57 -85.1(18) . . . . ?
C59 O14 C56 K1 126.4(17) . . . . ?
O6 K1 C56 O14 165.5(12) . . . . ?
O13 K1 C56 O14 155.7(14) . . . . ?
O10 K1 C56 O14 76.1(13) . . . . ?
O4 K1 C56 O14 -18.9(13) 2 . . . ?
O15 K1 C56 O14 -116.0(13) . . . . ?
O6 K1 C56 C57 -90.7(19) . . . . ?
O13 K1 C56 C57 -100.4(14) . . . . ?
O10 K1 C56 C57 180.0(14) . . . . ?
O4 K1 C56 C57 84.9(14) 2 . . . ?
O14 K1 C56 C57 103.8(19) . . . . ?
O15 K1 C56 C57 -12.2(14) . . . . ?
O14 C56 C57 C58 -19(2) . . . . ?
K1 C56 C57 C58 -63.9(16) . . . . ?
C56 C57 C58 C59 -9(2) . . . . ?
C56 O14 C59 C58 -49(2) . . . . ?
K1 O14 C59 C58 76.4(17) . . . . ?
C57 C58 C59 O14 35(2) . . . . ?
C63 O15 C60 C61 -6.3(17) . . . . ?
K1 O15 C60 C61 -166.4(11) . . . . ?
O15 C60 C61 C62 -14.1(19) . . . . ?
C60 C61 C62 C63 27.9(17) . . . . ?
C60 O15 C63 C62 25.0(14) . . . . ?
K1 O15 C63 C62 -170.4(7) . . . . ?
C61 C62 C63 O15 -32.9(15) . . . . ?
C76 B1 C64 C65 -22.5(14) . . . . ?
C82 B1 C64 C65 -143.9(10) . . . . ?
C70 B1 C64 C65 97.5(11) . . . . ?
C76 B1 C64 C69 163.1(9) . . . . ?
C82 B1 C64 C69 41.7(13) . . . . ?
C70 B1 C64 C69 -77.0(11) . . . . ?
C69 C64 C65 C66 -1.9(15) . . . . ?
B1 C64 C65 C66 -176.8(10) . . . . ?
C64 C65 C66 C67 0.8(17) . . . . ?
C65 C66 C67 C68 0.7(17) . . . . ?
C66 C67 C68 C69 -1.0(17) . . . . ?
C67 C68 C69 C64 -0.2(17) . . . . ?
C65 C64 C69 C68 1.6(16) . . . . ?
B1 C64 C69 C68 176.6(10) . . . . ?
C76 B1 C70 C71 92.1(11) . . . . ?
C64 B1 C70 C71 -29.4(13) . . . . ?
C82 B1 C70 C71 -146.4(9) . . . . ?
C76 B1 C70 C75 -84.2(12) . . . . ?
C64 B1 C70 C75 154.3(10) . . . . ?
C82 B1 C70 C75 37.3(13) . . . . ?
C75 C70 C71 C72 -1.4(15) . . . . ?
B1 C70 C71 C72 -177.9(10) . . . . ?
C70 C71 C72 C73 1.5(17) . . . . ?
C71 C72 C73 C74 -1.2(18) . . . . ?
C72 C73 C74 C75 0.9(19) . . . . ?
C73 C74 C75 C70 -1(2) . . . . ?
C71 C70 C75 C74 1.0(17) . . . . ?
B1 C70 C75 C74 177.7(11) . . . . ?
C64 B1 C76 C77 139.5(10) . . . . ?
C82 B1 C76 C77 -100.5(11) . . . . ?
C70 B1 C76 C77 21.0(13) . . . . ?
C64 B1 C76 C81 -45.8(13) . . . . ?
C82 B1 C76 C81 74.2(11) . . . . ?
C70 B1 C76 C81 -164.3(9) . . . . ?
C81 C76 C77 C78 -1.3(15) . . . . ?
B1 C76 C77 C78 173.7(10) . . . . ?
C76 C77 C78 C79 0.6(18) . . . . ?
C77 C78 C79 C80 0.8(19) . . . . ?
C78 C79 C80 C81 -1.3(18) . . . . ?
C79 C80 C81 C76 0.5(16) . . . . ?
C77 C76 C81 C80 0.8(14) . . . . ?
B1 C76 C81 C80 -174.4(9) . . . . ?
C76 B1 C82 C87 -32.1(13) . . . . ?
C64 B1 C82 C87 90.3(11) . . . . ?
C70 B1 C82 C87 -153.2(9) . . . . ?
C76 B1 C82 C83 152.7(9) . . . . ?
C64 B1 C82 C83 -84.8(11) . . . . ?
C70 B1 C82 C83 31.7(13) . . . . ?
C87 C82 C83 C84 1.2(15) . . . . ?
B1 C82 C83 C84 176.7(10) . . . . ?
C82 C83 C84 C85 -1.0(16) . . . . ?
C83 C84 C85 C86 0.3(16) . . . . ?
C84 C85 C86 C87 0.2(16) . . . . ?
C85 C86 C87 C82 0.0(17) . . . . ?
C83 C82 C87 C86 -0.7(14) . . . . ?
B1 C82 C87 C86 -176.1(10) . . . . ?
C91 O16 C88 C89 4(3) . . . . ?
O16 C88 C89 C90 11(3) . . . . ?
C88 C89 C90 C91 -23(3) . . . . ?
C88 O16 C91 C90 -18(3) . . . . ?
C89 C90 C91 O16 26(3) . . . . ?
C97 O19 C94 C95 0(5) . . . . ?
O19 C94 C95 C96 21(5) . . . . ?
C94 C95 C96 C97 -39(6) . . . . ?
C95 C96 C97 O19 39(4) . . . . ?
C94 O19 C97 C96 -27(4) . . . . ?
