#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:42:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178530 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/35/4063527.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_4063527
loop_
_publ_author_name
'Chianese, Anthony R.'
'Mo, Allen'
'Datta, Dibyadeep'
_publ_contact_author_address
'Department of Chemistry, Colgate University, Hamilton, NY 13346, USA'
_publ_contact_author_email       ' achianese@colgate.edu '
_publ_contact_author_fax         ' (315)-228-7935 '
_publ_contact_author_name        ' Anthony R. Chianese'
_publ_contact_author_phone       ' (315)-228-7718 '
_publ_section_title
;
 Flexible, Bowl-Shaped N-Heterocyclic Carbene Ligands: Substrate
 Specificity in Iridium-Catalyzed Ketone Hydrosilylation
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              465
_journal_page_last               472
_journal_paper_doi               10.1021/om800878m
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C163 H202 Cl Ir N2, 2(C4 H10 O)'
_chemical_formula_sum            'C171 H222 Cl Ir N2 O2'
_chemical_formula_weight         2565.32
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                105.1818(12)
_cell_angle_beta                 91.6623(12)
_cell_angle_gamma                112.4566(12)
_cell_formula_units_Z            2
_cell_length_a                   20.6701(20)
_cell_length_b                   21.1109(21)
_cell_length_c                   21.9235(21)
_cell_measurement_reflns_used    9576
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1598
_cell_measurement_theta_min      2.2324
_cell_volume                     8442.9(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            121184
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.55
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.7585
_exptl_absorpt_correction_T_min  0.5654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SAINTABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.009
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2744
_exptl_crystal_recrystallization_method ethanol/ether
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.33
_platon_squeeze_details
;
;
_refine_diff_density_max         5.348
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1645
_refine_ls_number_reflns         38383
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+0.6702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1293
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                31582
_reflns_number_total             38383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800878m_si_002.cif
_cod_data_source_block           arc02
_cod_original_cell_volume        8442.8(14)
_cod_database_code               4063527
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
C1 C 0.35165(14) 0.52664(14) 0.48775(13) 0.0139(5) Uani 1 1 d . . .
C2 C 0.45937(15) 0.55242(15) 0.45386(13) 0.0167(6) Uani 1 1 d . . .
C3 C 0.51576(16) 0.56085(16) 0.41932(15) 0.0228(6) Uani 1 1 d . . .
H3 H 0.5084 0.5420 0.3741 0.027 Uiso 1 1 calc R . .
C4 C 0.58276(16) 0.59765(17) 0.45342(15) 0.0245(7) Uani 1 1 d . . .
H4 H 0.6224 0.6054 0.4310 0.029 Uiso 1 1 calc R . .
C5 C 0.59407(16) 0.62398(16) 0.52026(15) 0.0234(7) Uani 1 1 d . . .
H5 H 0.6411 0.6483 0.5422 0.028 Uiso 1 1 calc R . .
C6 C 0.53820(15) 0.61519(16) 0.55470(15) 0.0213(6) Uani 1 1 d . . .
H6 H 0.5456 0.6328 0.6000 0.026 Uiso 1 1 calc R . .
C7 C 0.47055(14) 0.57941(15) 0.52012(13) 0.0154(6) Uani 1 1 d . . .
C13 C 0.04036(18) 0.6079(2) 0.16944(18) 0.0349(8) Uani 1 1 d . . .
C14 C 0.0473(2) 0.6023(2) 0.23721(19) 0.0434(10) Uani 1 1 d . . .
H14A H 0.0016 0.5925 0.2529 0.065 Uiso 1 1 calc R . .
H14B H 0.0828 0.6476 0.2652 0.065 Uiso 1 1 calc R . .
H14C H 0.0620 0.5633 0.2370 0.065 Uiso 1 1 calc R . .
C15 C -0.0138(2) 0.5352(2) 0.1269(2) 0.0450(10) Uani 1 1 d . . .
H15A H -0.0190 0.5371 0.0829 0.067 Uiso 1 1 calc R . .
H15B H -0.0595 0.5245 0.1426 0.067 Uiso 1 1 calc R . .
H15C H 0.0026 0.4976 0.1279 0.067 Uiso 1 1 calc R . .
C16 C 0.0139(2) 0.6664(2) 0.1699(2) 0.0457(10) Uani 1 1 d . . .
H16A H 0.0076 0.6691 0.1263 0.069 Uiso 1 1 calc R . .
H16B H 0.0486 0.7127 0.1973 0.069 Uiso 1 1 calc R . .
H16C H -0.0314 0.6550 0.1865 0.069 Uiso 1 1 calc R . .
C17 C 0.1830(2) 0.66861(18) -0.01031(17) 0.0344(8) Uani 1 1 d . . .
C18 C 0.2026(2) 0.6127(2) -0.05467(17) 0.0383(9) Uani 1 1 d . . .
H18A H 0.2004 0.6173 -0.0979 0.057 Uiso 1 1 calc R . .
H18B H 0.1693 0.5647 -0.0551 0.057 Uiso 1 1 calc R . .
H18C H 0.2507 0.6198 -0.0397 0.057 Uiso 1 1 calc R . .
C19 C 0.1120(2) 0.6640(2) -0.03982(19) 0.0434(10) Uani 1 1 d . . .
H19A H 0.1161 0.6701 -0.0825 0.065 Uiso 1 1 calc R . .
H19B H 0.1002 0.7018 -0.0127 0.065 Uiso 1 1 calc R . .
H19C H 0.0747 0.6170 -0.0430 0.065 Uiso 1 1 calc R . .
C20 C 0.2387(2) 0.7431(2) -0.0022(2) 0.0452(10) Uani 1 1 d . . .
H20A H 0.2850 0.7458 0.0130 0.068 Uiso 1 1 calc R . .
H20B H 0.2270 0.7784 0.0289 0.068 Uiso 1 1 calc R . .
H20C H 0.2402 0.7534 -0.0434 0.068 Uiso 1 1 calc R . .
C21 C 0.67553(17) 0.72487(18) 0.23756(16) 0.0261(7) Uani 1 1 d . . .
C22 C 0.67170(19) 0.6734(2) 0.17236(18) 0.0363(8) Uani 1 1 d . . .
H22A H 0.6249 0.6335 0.1608 0.054 Uiso 1 1 calc R . .
H22B H 0.7082 0.6547 0.1745 0.054 Uiso 1 1 calc R . .
H22C H 0.6796 0.6991 0.1401 0.054 Uiso 1 1 calc R . .
C23 C 0.66041(19) 0.6835(2) 0.2875(2) 0.0389(9) Uani 1 1 d . . .
H23A H 0.6604 0.7157 0.3289 0.058 Uiso 1 1 calc R . .
H23B H 0.6971 0.6655 0.2915 0.058 Uiso 1 1 calc R . .
H23C H 0.6141 0.6431 0.2740 0.058 Uiso 1 1 calc R . .
C24 C 0.75040(17) 0.78276(19) 0.25790(18) 0.0334(8) Uani 1 1 d . . .
H24A H 0.7628 0.8087 0.2259 0.050 Uiso 1 1 calc R . .
H24B H 0.7836 0.7605 0.2616 0.050 Uiso 1 1 calc R . .
H24C H 0.7531 0.8164 0.2993 0.050 Uiso 1 1 calc R . .
C25 C 0.24953(19) 0.1817(2) -0.02955(16) 0.0325(8) Uani 1 1 d . . .
C26 C 0.2807(3) 0.1347(3) -0.0075(2) 0.0565(13) Uani 1 1 d . . .
H26A H 0.2912 0.1506 0.0392 0.085 Uiso 1 1 calc R . .
H26B H 0.3243 0.1388 -0.0258 0.085 Uiso 1 1 calc R . .
H26C H 0.2464 0.0846 -0.0219 0.085 Uiso 1 1 calc R . .
C27 C 0.3044(2) 0.2604(2) -0.0074(2) 0.0486(11) Uani 1 1 d . . .
H27A H 0.2855 0.2905 -0.0227 0.073 Uiso 1 1 calc R . .
H27B H 0.3482 0.2635 -0.0249 0.073 Uiso 1 1 calc R . .
H27C H 0.3141 0.2772 0.0393 0.073 Uiso 1 1 calc R . .
C28 C 0.2368(2) 0.1587(2) -0.10224(17) 0.0427(10) Uani 1 1 d . . .
H28A H 0.2045 0.1079 -0.1182 0.064 Uiso 1 1 calc R . .
H28B H 0.2819 0.1657 -0.1186 0.064 Uiso 1 1 calc R . .
H28C H 0.2157 0.1876 -0.1168 0.064 Uiso 1 1 calc R . .
C29 C -0.0180(2) 0.0913(2) -0.05430(17) 0.0431(10) Uani 1 1 d . . .
C30 C -0.0792(2) 0.0837(4) -0.0184(2) 0.088(2) Uani 1 1 d . . .
H30A H -0.0797 0.1310 0.0004 0.132 Uiso 1 1 calc R . .
H30B H -0.0749 0.0626 0.0156 0.132 Uiso 1 1 calc R . .
H30C H -0.1232 0.0524 -0.0476 0.132 Uiso 1 1 calc R . .
C31 C -0.0245(2) 0.0143(2) -0.08798(19) 0.0516(11) Uani 1 1 d . . .
H31A H -0.0245 -0.0106 -0.0559 0.077 Uiso 1 1 calc R . .
H31B H 0.0157 0.0168 -0.1114 0.077 Uiso 1 1 calc R . .
H31C H -0.0687 -0.0121 -0.1179 0.077 Uiso 1 1 calc R . .
C32 C -0.0197(2) 0.1268(3) -0.1060(2) 0.0560(12) Uani 1 1 d . . .
H32A H -0.0644 0.0992 -0.1351 0.084 Uiso 1 1 calc R . .
H32B H 0.0199 0.1284 -0.1299 0.084 Uiso 1 1 calc R . .
H32C H -0.0157 0.1758 -0.0862 0.084 Uiso 1 1 calc R . .
C33 C -0.08019(17) 0.01430(17) 0.31209(16) 0.0258(7) Uani 1 1 d . . .
C34 C -0.0556(2) -0.0066(2) 0.36762(18) 0.0416(9) Uani 1 1 d . . .
H34A H -0.0051 0.0036 0.3689 0.062 Uiso 1 1 calc R . .
H34B H -0.0825 -0.0580 0.3615 0.062 Uiso 1 1 calc R . .
H34C H -0.0635 0.0211 0.4079 0.062 Uiso 1 1 calc R . .
C35 C -0.16058(19) -0.0082(2) 0.3049(2) 0.0445(10) Uani 1 1 d . . .
H35A H -0.1733 0.0153 0.3447 0.067 Uiso 1 1 calc R . .
H35B H -0.1844 -0.0603 0.2957 0.067 Uiso 1 1 calc R . .
H35C H -0.1754 0.0063 0.2698 0.067 Uiso 1 1 calc R . .
C36 C -0.06380(19) -0.02615(17) 0.25014(16) 0.0312(8) Uani 1 1 d . . .
H36A H -0.0795 -0.0132 0.2143 0.047 Uiso 1 1 calc R . .
H36B H -0.0887 -0.0779 0.2432 0.047 Uiso 1 1 calc R . .
H36C H -0.0127 -0.0133 0.2531 0.047 Uiso 1 1 calc R . .
C37 C -0.04787(16) 0.26330(18) 0.44785(14) 0.0247(7) Uani 1 1 d . . .
C38 C -0.1181(2) 0.2212(2) 0.46828(19) 0.0420(10) Uani 1 1 d . . .
H38A H -0.1301 0.2540 0.5020 0.063 Uiso 1 1 calc R . .
H38B H -0.1133 0.1839 0.4844 0.063 Uiso 1 1 calc R . .
H38C H -0.1556 0.1990 0.4315 0.063 Uiso 1 1 calc R . .
C39 C -0.05490(19) 0.3250(2) 0.42847(17) 0.0329(8) Uani 1 1 d . . .
H39A H -0.0934 0.3057 0.3928 0.049 Uiso 1 1 calc R . .
H39B H -0.0105 0.3527 0.4153 0.049 Uiso 1 1 calc R . .
H39C H -0.0653 0.3563 0.4648 0.049 Uiso 1 1 calc R . .
C40 C 0.01160(19) 0.2929(2) 0.50470(16) 0.0338(8) Uani 1 1 d . . .
H40A H 0.0571 0.3176 0.4914 0.051 Uiso 1 1 calc R . .
H40B H 0.0131 0.2532 0.5191 0.051 Uiso 1 1 calc R . .
H40C H 0.0025 0.3267 0.5398 0.051 Uiso 1 1 calc R . .
C41 C 0.15939(16) 0.17023(16) 0.50908(14) 0.0223(6) Uani 1 1 d . . .
C42 C 0.1474(2) 0.09413(18) 0.5094(2) 0.0443(10) Uani 1 1 d . . .
H42A H 0.0966 0.0654 0.5059 0.066 Uiso 1 1 calc R . .
H42B H 0.1717 0.0962 0.5494 0.066 Uiso 1 1 calc R . .
H42C H 0.1663 0.0721 0.4733 0.066 Uiso 1 1 calc R . .
C43 C 0.12140(19) 0.1680(2) 0.44770(16) 0.0385(9) Uani 1 1 d . . .
H43A H 0.0703 0.1419 0.4456 0.058 Uiso 1 1 calc R . .
H43B H 0.1378 0.1436 0.4110 0.058 Uiso 1 1 calc R . .
H43C H 0.1316 0.2170 0.4469 0.058 Uiso 1 1 calc R . .
C44 C 0.23891(17) 0.21213(18) 0.51139(16) 0.0292(7) Uani 1 1 d . . .
H44A H 0.2555 0.1872 0.4752 0.044 Uiso 1 1 calc R . .
H44B H 0.2643 0.2156 0.5514 0.044 Uiso 1 1 calc R . .
H44C H 0.2478 0.2604 0.5091 0.044 Uiso 1 1 calc R . .
C45 C -0.04273(17) 0.15803(17) 0.64212(16) 0.0271(7) Uani 1 1 d . . .
C46 C -0.03931(19) 0.14261(19) 0.70640(18) 0.0358(8) Uani 1 1 d . . .
H46A H -0.0141 0.1114 0.7047 0.054 Uiso 1 1 calc R . .
H46B H -0.0874 0.1188 0.7153 0.054 Uiso 1 1 calc R . .
H46C H -0.0143 0.1878 0.7403 0.054 Uiso 1 1 calc R . .
C47 C -0.08372(18) 0.08698(19) 0.59040(19) 0.0388(9) Uani 1 1 d . . .
H47A H -0.0842 0.0956 0.5486 0.058 Uiso 1 1 calc R . .
H47B H -0.1324 0.0658 0.5991 0.058 Uiso 1 1 calc R . .
H47C H -0.0608 0.0540 0.5903 0.058 Uiso 1 1 calc R . .
C48 C -0.08322(17) 0.20612(18) 0.64426(17) 0.0311(8) Uani 1 1 d . . .
H48A H -0.0598 0.2507 0.6792 0.047 Uiso 1 1 calc R . .
H48B H -0.1319 0.1810 0.6513 0.047 Uiso 1 1 calc R . .
H48C H -0.0839 0.2173 0.6036 0.047 Uiso 1 1 calc R . .
C49 C 0.16408(17) 0.40208(17) 1.01144(14) 0.0247(7) Uani 1 1 d . . .
C50 C 0.1126(2) 0.4396(2) 1.02303(18) 0.0364(8) Uani 1 1 d . . .
H50A H 0.1382 0.4891 1.0502 0.055 Uiso 1 1 calc R . .
H50B H 0.0744 0.4138 1.0442 0.055 Uiso 1 1 calc R . .
H50C H 0.0926 0.4398 0.9820 0.055 Uiso 1 1 calc R . .
C51 C 0.1233(2) 0.32356(19) 0.97126(17) 0.0386(9) Uani 1 1 d . . .
H51A H 0.0992 0.3218 0.9313 0.058 Uiso 1 1 calc R . .
H51B H 0.0883 0.2982 0.9952 0.058 Uiso 1 1 calc R . .
H51C H 0.1565 0.3005 0.9616 0.058 Uiso 1 1 calc R . .
C52 C 0.1945(2) 0.4025(2) 1.07570(16) 0.0350(8) Uani 1 1 d . . .
H52A H 0.2307 0.3829 1.0695 0.052 Uiso 1 1 calc R . .
H52B H 0.1566 0.3730 1.0948 0.052 Uiso 1 1 calc R . .
H52C H 0.2159 0.4518 1.1041 0.052 Uiso 1 1 calc R . .
C53 C 0.41822(18) 0.5750(2) 1.01027(16) 0.0351(8) Uani 1 1 d . . .
C54 C 0.4263(2) 0.6523(2) 1.0227(2) 0.0488(11) Uani 1 1 d . . .
H54A H 0.4753 0.6850 1.0412 0.073 Uiso 1 1 calc R . .
H54B H 0.3943 0.6616 1.0524 0.073 Uiso 1 1 calc R . .
H54C H 0.4146 0.6600 0.9823 0.073 Uiso 1 1 calc R . .
C55 C 0.47330(19) 0.5640(3) 0.96818(18) 0.0472(11) Uani 1 1 d . . .
H55A H 0.4691 0.5791 0.9302 0.071 Uiso 1 1 calc R . .
H55B H 0.4651 0.5131 0.9551 0.071 Uiso 1 1 calc R . .
H55C H 0.5209 0.5926 0.9923 0.071 Uiso 1 1 calc R . .
C56 C 0.4323(2) 0.5616(2) 1.07426(16) 0.0437(10) Uani 1 1 d . . .
H56A H 0.4798 0.5956 1.0960 0.066 Uiso 1 1 calc R . .
H56B H 0.4290 0.5124 1.0661 0.066 Uiso 1 1 calc R . .
H56C H 0.3971 0.5682 1.1013 0.066 Uiso 1 1 calc R . .
C57 C 0.16310(15) 0.85386(16) 0.82727(14) 0.0206(6) Uani 1 1 d . . .
C58 C 0.14675(17) 0.92087(18) 0.84478(16) 0.0290(7) Uani 1 1 d . . .
H58A H 0.0989 0.9088 0.8247 0.044 Uiso 1 1 calc R . .
H58B H 0.1810 0.9583 0.8296 0.044 Uiso 1 1 calc R . .
H58C H 0.1499 0.9384 0.8913 0.044 Uiso 1 1 calc R . .
C59 C 0.11225(16) 0.79700(19) 0.85454(17) 0.0298(7) Uani 1 1 d . . .
H59A H 0.1203 0.7529 0.8406 0.045 Uiso 1 1 calc R . .
H59B H 0.0633 0.7869 0.8391 0.045 Uiso 1 1 calc R . .
H59C H 0.1206 0.8148 0.9013 0.045 Uiso 1 1 calc R . .
C60 C 0.15123(17) 0.8237(2) 0.75426(15) 0.0309(8) Uani 1 1 d . . .
H60A H 0.1591 0.7794 0.7421 0.046 Uiso 1 1 calc R . .
H60B H 0.1844 0.8591 0.7363 0.046 Uiso 1 1 calc R . .
H60C H 0.1026 0.8135 0.7377 0.046 Uiso 1 1 calc R . .
C61 C 0.35614(15) 0.97129(16) 1.02110(14) 0.0198(6) Uani 1 1 d . . .
C62 C 0.29549(17) 0.97824(18) 1.05720(14) 0.0269(7) Uani 1 1 d . . .
H62A H 0.2750 1.0056 1.0395 0.040 Uiso 1 1 calc R . .
H62B H 0.3138 1.0032 1.1025 0.040 Uiso 1 1 calc R . .
H62C H 0.2590 0.9303 1.0526 0.040 Uiso 1 1 calc R . .
C63 C 0.41189(17) 1.04687(16) 1.02805(15) 0.0261(7) Uani 1 1 d . . .
H63A H 0.4521 1.0433 1.0070 0.039 Uiso 1 1 calc R . .
H63B H 0.4282 1.0731 1.0735 0.039 Uiso 1 1 calc R . .
H63C H 0.3910 1.0725 1.0081 0.039 Uiso 1 1 calc R . .
C64 C 0.38902(17) 0.93156(18) 1.05217(15) 0.0261(7) Uani 1 1 d . . .
H64A H 0.3539 0.8828 1.0469 0.039 Uiso 1 1 calc R . .
H64B H 0.4043 0.9572 1.0978 0.039 Uiso 1 1 calc R . .
H64C H 0.4299 0.9292 1.0318 0.039 Uiso 1 1 calc R . .
C65 C 0.71007(18) 1.10945(17) 0.7653(2) 0.0349(9) Uani 1 1 d . . .
C66 C 0.6531(2) 1.1387(2) 0.7775(3) 0.0528(12) Uani 1 1 d . . .
H66A H 0.6719 1.1887 0.7768 0.079 Uiso 1 1 calc R . .
H66B H 0.6387 1.1363 0.8194 0.079 Uiso 1 1 calc R . .
H66C H 0.6120 1.1100 0.7442 0.079 Uiso 1 1 calc R . .
C67 C 0.7733(2) 1.1558(2) 0.8177(3) 0.0606(14) Uani 1 1 d . . .
H67A H 0.8117 1.1397 0.8093 0.091 Uiso 1 1 calc R . .
H67B H 0.7593 1.1512 0.8592 0.091 Uiso 1 1 calc R . .
H67C H 0.7895 1.2060 0.8182 0.091 Uiso 1 1 calc R . .
C68 C 0.7316(3) 1.1150(3) 0.7001(2) 0.0591(13) Uani 1 1 d . . .
H68A H 0.7685 1.0969 0.6912 0.089 Uiso 1 1 calc R . .
H68B H 0.7497 1.1653 0.7003 0.089 Uiso 1 1 calc R . .
H68C H 0.6903 1.0864 0.6669 0.089 Uiso 1 1 calc R . .
C69 C 0.76578(17) 0.89248(18) 0.75341(17) 0.0301(8) Uani 1 1 d . . .
C70 C 0.7772(2) 0.8801(3) 0.8169(2) 0.0572(13) Uani 1 1 d . . .
H70A H 0.7322 0.8477 0.8256 0.086 Uiso 1 1 calc R . .
H70B H 0.7949 0.9260 0.8508 0.086 Uiso 1 1 calc R . .
H70C H 0.8117 0.8585 0.8156 0.086 Uiso 1 1 calc R . .
C71 C 0.83718(18) 0.9397(2) 0.7384(2) 0.0423(10) Uani 1 1 d . . .
H71A H 0.8583 0.9851 0.7729 0.063 Uiso 1 1 calc R . .
H71B H 0.8299 0.9496 0.6981 0.063 Uiso 1 1 calc R . .
H71C H 0.8689 0.9147 0.7346 0.063 Uiso 1 1 calc R . .
C72 C 0.7368(2) 0.8206(2) 0.7006(2) 0.0581(13) Uani 1 1 d . . .
H72A H 0.7714 0.7990 0.6981 0.087 Uiso 1 1 calc R . .
H72B H 0.7281 0.8285 0.6596 0.087 Uiso 1 1 calc R . .
H72C H 0.6925 0.7883 0.7103 0.087 Uiso 1 1 calc R . .
C73 C 0.1560(3) 0.5564(3) 0.5698(3) 0.082(2) Uani 1 1 d . . .
H73A H 0.1097 0.5597 0.5651 0.098 Uiso 1 1 calc R . .
H73B H 0.1662 0.5573 0.6145 0.098 Uiso 1 1 calc R . .
C74 C 0.14874(18) 0.4844(2) 0.52627(18) 0.0364(9) Uani 1 1 d . . .
H74 H 0.1549 0.4516 0.5460 0.044 Uiso 1 1 calc R . .
C75 C 0.13392(19) 0.4626(3) 0.4607(2) 0.0505(12) Uani 1 1 d . . .
H75 H 0.1324 0.4170 0.4377 0.061 Uiso 1 1 calc R . .
C76 C 0.1199(2) 0.5087(4) 0.4237(3) 0.107(3) Uani 1 1 d . . .
H76A H 0.0894 0.4766 0.3829 0.128 Uiso 1 1 calc R . .
H76B H 0.0929 0.5338 0.4484 0.128 Uiso 1 1 calc R . .
C77 C 0.1805(2) 0.5611(2) 0.4094(2) 0.0523(11) Uani 1 1 d . . .
H77A H 0.1722 0.6053 0.4143 0.063 Uiso 1 1 calc R . .
H77B H 0.1855 0.5430 0.3641 0.063 Uiso 1 1 calc R . .
C78 C 0.2500(2) 0.58086(19) 0.45071(18) 0.0345(8) Uani 1 1 d . . .
H78 H 0.2876 0.5749 0.4294 0.041 Uiso 1 1 calc R . .
C79 C 0.26283(18) 0.60723(18) 0.51808(18) 0.0348(8) Uani 1 1 d . . .
H79 H 0.3084 0.6179 0.5386 0.042 Uiso 1 1 calc R . .
C80 C 0.2093(2) 0.6198(2) 0.5599(2) 0.0503(12) Uani 1 1 d . . .
H80A H 0.2352 0.6531 0.6022 0.060 Uiso 1 1 calc R . .
H80B H 0.1852 0.6439 0.5407 0.060 Uiso 1 1 calc R . .
C81 C 0.38782(14) 0.58263(15) 0.60217(13) 0.0148(5) Uani 1 1 d . . .
C82 C 0.41471(14) 0.65508(15) 0.63549(13) 0.0168(6) Uani 1 1 d . . .
H82 H 0.4460 0.6896 0.6178 0.020 Uiso 1 1 calc R . .
C83 C 0.39515(14) 0.67650(15) 0.69528(13) 0.0156(6) Uani 1 1 d . . .
C84 C 0.34926(15) 0.62380(15) 0.72005(13) 0.0168(6) Uani 1 1 d . . .
H84 H 0.3356 0.6382 0.7606 0.020 Uiso 1 1 calc R . .
C85 C 0.32319(15) 0.55093(15) 0.68662(13) 0.0163(6) Uani 1 1 d . . .
C86 C 0.34308(14) 0.53092(15) 0.62678(13) 0.0165(6) Uani 1 1 d . . .
H86 H 0.3258 0.4817 0.6029 0.020 Uiso 1 1 calc R . .
C87 C 0.42200(15) 0.75319(15) 0.73255(13) 0.0155(6) Uani 1 1 d . . .
C88 C 0.37902(15) 0.77934(15) 0.76994(13) 0.0176(6) Uani 1 1 d . . .
H88 H 0.3316 0.7481 0.7700 0.021 Uiso 1 1 calc R . .
C89 C 0.40495(14) 0.85092(14) 0.80731(13) 0.0149(5) Uani 1 1 d . . .
C90 C 0.47415(14) 0.89627(15) 0.80690(13) 0.0158(6) Uani 1 1 d . . .
H90 H 0.4921 0.9448 0.8328 0.019 Uiso 1 1 calc R . .
C91 C 0.51803(15) 0.87156(15) 0.76890(13) 0.0161(6) Uani 1 1 d . . .
C92 C 0.49032(15) 0.79979(15) 0.73143(13) 0.0177(6) Uani 1 1 d . . .
H92 H 0.5190 0.7826 0.7046 0.021 Uiso 1 1 calc R . .
C93 C 0.61402(15) 0.98937(15) 0.76837(14) 0.0192(6) Uani 1 1 d . . .
H93 H 0.5803 1.0101 0.7717 0.023 Uiso 1 1 calc R . .
C94 C 0.59262(15) 0.91785(15) 0.76733(13) 0.0167(6) Uani 1 1 d . . .
C95 C 0.64286(15) 0.88850(15) 0.76250(14) 0.0187(6) Uani 1 1 d . . .
H95 H 0.6289 0.8401 0.7626 0.022 Uiso 1 1 calc R . .
C96 C 0.71324(16) 0.92794(17) 0.75752(14) 0.0221(6) Uani 1 1 d . . .
C97 C 0.73190(15) 0.99840(16) 0.75853(15) 0.0228(7) Uani 1 1 d . . .
H97 H 0.7794 1.0260 0.7549 0.027 Uiso 1 1 calc R . .
C98 C 0.68373(16) 1.03093(16) 0.76463(15) 0.0217(6) Uani 1 1 d . . .
C99 C 0.35667(15) 0.87468(14) 0.84719(13) 0.0160(6) Uani 1 1 d . . .
C100 C 0.37838(15) 0.91352(15) 0.91127(14) 0.0175(6) Uani 1 1 d . . .
H100 H 0.4261 0.9286 0.9293 0.021 Uiso 1 1 calc R . .
C101 C 0.33090(15) 0.93092(15) 0.94986(13) 0.0174(6) Uani 1 1 d . . .
C102 C 0.26213(15) 0.91029(15) 0.92120(14) 0.0184(6) Uani 1 1 d . . .
H102 H 0.2294 0.9217 0.9466 0.022 Uiso 1 1 calc R . .
C103 C 0.23959(15) 0.87337(15) 0.85624(14) 0.0171(6) Uani 1 1 d . . .
C104 C 0.28713(15) 0.85525(15) 0.82021(13) 0.0172(6) Uani 1 1 d . . .
H104 H 0.2723 0.8291 0.7763 0.021 Uiso 1 1 calc R . .
C105 C 0.27705(15) 0.49592(15) 0.71468(13) 0.0176(6) Uani 1 1 d . . .
C106 C 0.28342(16) 0.50845(15) 0.78037(13) 0.0190(6) Uani 1 1 d . . .
H106 H 0.3157 0.5539 0.8071 0.023 Uiso 1 1 calc R . .
C107 C 0.24395(15) 0.45641(15) 0.80853(13) 0.0182(6) Uani 1 1 d . . .
C108 C 0.19512(16) 0.39049(16) 0.76766(13) 0.0189(6) Uani 1 1 d . . .
H108 H 0.1664 0.3548 0.7856 0.023 Uiso 1 1 calc R . .
C109 C 0.18778(15) 0.37626(15) 0.70149(13) 0.0171(6) Uani 1 1 d . . .
C110 C 0.22877(14) 0.42956(15) 0.67520(13) 0.0153(6) Uani 1 1 d . . .
H110 H 0.2238 0.4206 0.6302 0.018 Uiso 1 1 calc R . .
C111 C 0.14231(15) 0.30389(15) 0.65854(13) 0.0178(6) Uani 1 1 d . . .
C112 C 0.07515(15) 0.26530(15) 0.66980(14) 0.0193(6) Uani 1 1 d . . .
H112 H 0.0575 0.2855 0.7059 0.023 Uiso 1 1 calc R . .
C113 C 0.03267(16) 0.19694(16) 0.62899(14) 0.0208(6) Uani 1 1 d . . .
C114 C 0.06166(16) 0.16789(16) 0.57829(14) 0.0209(6) Uani 1 1 d . . .
H114 H 0.0340 0.1211 0.5507 0.025 Uiso 1 1 calc R . .
C115 C 0.13020(15) 0.20487(15) 0.56618(13) 0.0176(6) Uani 1 1 d . . .
C116 C 0.16944(15) 0.27332(15) 0.60656(13) 0.0164(6) Uani 1 1 d . . .
H116 H 0.2155 0.2999 0.5988 0.020 Uiso 1 1 calc R . .
C117 C 0.25857(16) 0.46878(16) 0.87830(13) 0.0205(6) Uani 1 1 d . . .
C118 C 0.32630(17) 0.51340(17) 0.91121(14) 0.0241(7) Uani 1 1 d . . .
H118 H 0.3619 0.5372 0.8888 0.029 Uiso 1 1 calc R . .
C119 C 0.34305(17) 0.52389(18) 0.97606(15) 0.0268(7) Uani 1 1 d . . .
C120 C 0.28964(17) 0.48742(18) 1.00729(15) 0.0276(7) Uani 1 1 d . . .
H120 H 0.3002 0.4941 1.0516 0.033 Uiso 1 1 calc R . .
C121 C 0.22185(17) 0.44184(16) 0.97632(14) 0.0228(6) Uani 1 1 d . . .
C122 C 0.20668(16) 0.43355(16) 0.91148(14) 0.0204(6) Uani 1 1 d . . .
H122 H 0.1603 0.4034 0.8896 0.024 Uiso 1 1 calc R . .
C123 C 0.34994(14) 0.49427(15) 0.37141(12) 0.0154(6) Uani 1 1 d . . .
C124 C 0.29794(14) 0.42577(15) 0.34715(13) 0.0156(6) Uani 1 1 d . . .
H124 H 0.2888 0.3924 0.3710 0.019 Uiso 1 1 calc R . .
C125 C 0.25907(15) 0.40613(15) 0.28742(13) 0.0160(6) Uani 1 1 d . . .
C126 C 0.27354(15) 0.45686(15) 0.25366(13) 0.0180(6) Uani 1 1 d . . .
H126 H 0.2470 0.4439 0.2129 0.022 Uiso 1 1 calc R . .
C127 C 0.32621(15) 0.52594(15) 0.27874(13) 0.0176(6) Uani 1 1 d . . .
C128 C 0.36526(15) 0.54424(15) 0.33816(13) 0.0187(6) Uani 1 1 d . . .
H128 H 0.4021 0.5906 0.3557 0.022 Uiso 1 1 calc R . .
C129 C 0.20040(14) 0.33409(14) 0.25853(13) 0.0147(5) Uani 1 1 d . . .
C130 C 0.15215(14) 0.30124(15) 0.29559(13) 0.0155(6) Uani 1 1 d . . .
H130 H 0.1591 0.3228 0.3405 0.019 Uiso 1 1 calc R . .
C131 C 0.09352(15) 0.23674(15) 0.26716(13) 0.0161(6) Uani 1 1 d . . .
C132 C 0.08489(15) 0.20537(15) 0.20122(13) 0.0166(6) Uani 1 1 d . . .
H132 H 0.0450 0.1619 0.1816 0.020 Uiso 1 1 calc R . .
C133 C 0.13335(15) 0.23636(14) 0.16354(13) 0.0151(5) Uani 1 1 d . . .
C134 C 0.19083(15) 0.30092(15) 0.19307(13) 0.0166(6) Uani 1 1 d . . .
H134 H 0.2242 0.3228 0.1680 0.020 Uiso 1 1 calc R . .
C135 C 0.04068(14) 0.20286(15) 0.30569(13) 0.0154(6) Uani 1 1 d . . .
C136 C 0.02220(15) 0.24541(16) 0.35644(13) 0.0178(6) Uani 1 1 d . . .
H136 H 0.0448 0.2962 0.3667 0.021 Uiso 1 1 calc R . .
C137 C -0.02893(15) 0.21460(16) 0.39228(14) 0.0193(6) Uani 1 1 d . . .
C138 C -0.06049(15) 0.14063(16) 0.37645(14) 0.0207(6) Uani 1 1 d . . .
H138 H -0.0950 0.1192 0.4009 0.025 Uiso 1 1 calc R . .
C139 C -0.04374(15) 0.09586(16) 0.32585(14) 0.0195(6) Uani 1 1 d . . .
C140 C 0.00682(14) 0.12809(15) 0.29082(13) 0.0170(6) Uani 1 1 d . . .
H140 H 0.0187 0.0989 0.2560 0.020 Uiso 1 1 calc R . .
C141 C 0.12605(15) 0.20173(15) 0.09335(13) 0.0174(6) Uani 1 1 d . . .
C142 C 0.05971(17) 0.16519(17) 0.05553(14) 0.0246(7) Uani 1 1 d . . .
H142 H 0.0183 0.1623 0.0745 0.030 Uiso 1 1 calc R . .
C143 C 0.05380(17) 0.13307(18) -0.00969(15) 0.0281(7) Uani 1 1 d . . .
C144 C 0.11505(18) 0.13900(17) -0.03631(15) 0.0275(7) Uani 1 1 d . . .
H144 H 0.1112 0.1173 -0.0808 0.033 Uiso 1 1 calc R . .
C145 C 0.18181(18) 0.17535(16) -0.00048(15) 0.0242(7) Uani 1 1 d . . .
C146 C 0.18545(16) 0.20537(15) 0.06521(14) 0.0205(6) Uani 1 1 d . . .
H146 H 0.2304 0.2290 0.0912 0.025 Uiso 1 1 calc R . .
C147 C 0.33883(16) 0.58081(15) 0.24451(14) 0.0195(6) Uani 1 1 d . . .
C148 C 0.28288(16) 0.58458(16) 0.21073(14) 0.0204(6) Uani 1 1 d . . .
H148 H 0.2361 0.5504 0.2083 0.024 Uiso 1 1 calc R . .
C149 C 0.29430(15) 0.63744(15) 0.18048(14) 0.0199(6) Uani 1 1 d . . .
C150 C 0.36386(16) 0.68624(16) 0.18331(14) 0.0209(6) Uani 1 1 d . . .
H150 H 0.3725 0.7218 0.1620 0.025 Uiso 1 1 calc R . .
C151 C 0.42051(15) 0.68361(15) 0.21673(14) 0.0189(6) Uani 1 1 d . . .
C152 C 0.40687(16) 0.63087(15) 0.24801(14) 0.0194(6) Uani 1 1 d . . .
H152 H 0.4450 0.6294 0.2721 0.023 Uiso 1 1 calc R . .
C153 C 0.23305(16) 0.63998(16) 0.14634(15) 0.0237(7) Uani 1 1 d . . .
C154 C 0.17014(17) 0.62660(16) 0.17289(16) 0.0250(7) Uani 1 1 d . . .
H154 H 0.1687 0.6185 0.2136 0.030 Uiso 1 1 calc R . .
C155 C 0.11030(17) 0.62485(17) 0.14184(16) 0.0280(7) Uani 1 1 d . . .
C156 C 0.11518(17) 0.63866(16) 0.08277(17) 0.0300(8) Uani 1 1 d . . .
H156 H 0.0743 0.6373 0.0605 0.036 Uiso 1 1 calc R . .
C157 C 0.17645(19) 0.65416(16) 0.05514(16) 0.0286(7) Uani 1 1 d . . .
C158 C 0.23651(17) 0.65514(16) 0.08826(16) 0.0258(7) Uani 1 1 d . . .
H158 H 0.2796 0.6662 0.0708 0.031 Uiso 1 1 calc R . .
C159 C 0.49524(15) 0.73359(15) 0.21973(14) 0.0186(6) Uani 1 1 d . C .
C160 C 0.54882(16) 0.71022(16) 0.22473(14) 0.0204(6) Uani 1 1 d . . .
H160 H 0.5365 0.6615 0.2228 0.025 Uiso 1 1 calc R . .
C161 C 0.61974(16) 0.75534(16) 0.23244(14) 0.0213(6) Uani 1 1 d . C .
C162 C 0.63608(17) 0.82540(17) 0.23208(16) 0.0275(7) Uani 1 1 d . . .
H162 H 0.6840 0.8590 0.2417 0.033 Uiso 1 1 calc R A 1
C163 C 0.51274(16) 0.80372(16) 0.21921(16) 0.0245(7) Uani 1 1 d . . .
H163 H 0.4766 0.8213 0.2205 0.029 Uiso 1 1 calc R B 1
C164 C -0.0562(2) 0.6140(3) 0.8097(2) 0.0546(12) Uani 1 1 d . . .
H16K H -0.0718 0.5707 0.8236 0.082 Uiso 1 1 calc R . .
H16L H -0.0977 0.6210 0.7953 0.082 Uiso 1 1 calc R . .
H16M H -0.0268 0.6556 0.8455 0.082 Uiso 1 1 calc R . .
C165 C -0.0145(2) 0.6062(3) 0.7563(2) 0.0486(10) Uani 1 1 d . . .
H16D H -0.0425 0.5616 0.7217 0.058 Uiso 1 1 calc R . .
H16E H -0.0035 0.6473 0.7388 0.058 Uiso 1 1 calc R . .
C166 C 0.0897(3) 0.5922(3) 0.7289(2) 0.0604(13) Uani 1 1 d . . .
H16F H 0.0987 0.6290 0.7063 0.073 Uiso 1 1 calc R . .
H16G H 0.0638 0.5444 0.6975 0.073 Uiso 1 1 calc R . .
C167 C 0.1583(3) 0.5969(5) 0.7584(3) 0.109(3) Uani 1 1 d . . .
H16H H 0.1850 0.6455 0.7871 0.163 Uiso 1 1 calc R . .
H16I H 0.1860 0.5862 0.7247 0.163 Uiso 1 1 calc R . .
H16J H 0.1488 0.5623 0.7827 0.163 Uiso 1 1 calc R . .
C168 C 0.4949(5) 0.5080(3) 0.7791(3) 0.121(3) Uani 1 1 d . . .
H16P H 0.5111 0.5082 0.8216 0.182 Uiso 1 1 calc R . .
H16Q H 0.5079 0.4751 0.7465 0.182 Uiso 1 1 calc R . .
H16R H 0.4434 0.4922 0.7734 0.182 Uiso 1 1 calc R . .
C169 C 0.5281(5) 0.5802(3) 0.7729(3) 0.109(3) Uani 1 1 d . . .
H16N H 0.5799 0.5945 0.7750 0.131 Uiso 1 1 calc R . .
H16O H 0.5098 0.5805 0.7308 0.131 Uiso 1 1 calc R . .
C170 C 0.5469(5) 0.6979(3) 0.8219(3) 0.108(3) Uani 1 1 d . . .
H17D H 0.5352 0.7029 0.7797 0.130 Uiso 1 1 calc R . .
H17E H 0.5988 0.7139 0.8307 0.130 Uiso 1 1 calc R . .
C171 C 0.5216(5) 0.7451(3) 0.8748(3) 0.154(4) Uani 1 1 d . . .
H17A H 0.4698 0.7252 0.8689 0.230 Uiso 1 1 calc R . .
H17B H 0.5399 0.7942 0.8718 0.230 Uiso 1 1 calc R . .
H17C H 0.5393 0.7455 0.9169 0.230 Uiso 1 1 calc R . .
Cl1 Cl 0.22957(4) 0.38022(4) 0.48847(4) 0.02479(16) Uani 1 1 d . . .
Ir1 Ir 0.247164(6) 0.497582(6) 0.488053(5) 0.02008(5) Uani 1 1 d . . .
N1 N 0.40314(12) 0.56123(12) 0.53871(11) 0.0146(5) Uani 1 1 d . . .
N2 N 0.38615(12) 0.51883(12) 0.43557(11) 0.0148(5) Uani 1 1 d . . .
O1 O 0.04843(15) 0.60354(17) 0.77854(13) 0.0457(7) Uani 1 1 d . . .
O2 O 0.5145(3) 0.6292(2) 0.82117(18) 0.0903(13) Uani 1 1 d . . .
C8A C 0.5804(4) 0.8484(3) 0.2170(4) 0.0192(19) Uiso 0.535(6) 1 d PDU C 1
C9A C 0.5962(3) 0.9228(3) 0.2090(3) 0.0267(15) Uiso 0.535(6) 1 d PDU C 1
C10A C 0.5638(4) 0.9636(4) 0.2602(4) 0.0343(17) Uiso 0.535(6) 1 d PDU C 1
H10A H 0.5808 0.9645 0.3028 0.051 Uiso 0.535(6) 1 calc PR C 1
H10B H 0.5121 0.9391 0.2518 0.051 Uiso 0.535(6) 1 calc PR C 1
H10C H 0.5782 1.0129 0.2582 0.051 Uiso 0.535(6) 1 calc PR C 1
C11A C 0.5605(4) 0.9138(5) 0.1449(4) 0.051(2) Uiso 0.535(6) 1 d PDU C 1
H11A H 0.5633 0.9604 0.1424 0.076 Uiso 0.535(6) 1 calc PR C 1
H11B H 0.5108 0.8805 0.1391 0.076 Uiso 0.535(6) 1 calc PR C 1
H11C H 0.5841 0.8945 0.1114 0.076 Uiso 0.535(6) 1 calc PR C 1
C12A C 0.6741(4) 0.9683(4) 0.2189(4) 0.044(2) Uiso 0.535(6) 1 d PDU C 1
H12A H 0.6818 1.0149 0.2130 0.066 Uiso 0.535(6) 1 calc PR C 1
H12B H 0.6968 0.9442 0.1878 0.066 Uiso 0.535(6) 1 calc PR C 1
H12C H 0.6947 0.9753 0.2622 0.066 Uiso 0.535(6) 1 calc PR C 1
C8B C 0.5868(4) 0.8537(4) 0.2332(4) 0.019(2) Uiso 0.465(6) 1 d PDU C 2
C9B C 0.6092(4) 0.9321(4) 0.2345(4) 0.0270(18) Uiso 0.465(6) 1 d PDU C 2
C10B C 0.6565(4) 0.9475(5) 0.1819(4) 0.040(2) Uiso 0.465(6) 1 d PDU C 2
H10D H 0.6302 0.9154 0.1400 0.060 Uiso 0.465(6) 1 calc PR C 2
H10E H 0.6991 0.9393 0.1902 0.060 Uiso 0.465(6) 1 calc PR C 2
H10F H 0.6702 0.9974 0.1822 0.060 Uiso 0.465(6) 1 calc PR C 2
C11B C 0.5482(4) 0.9520(5) 0.2255(5) 0.038(2) Uiso 0.465(6) 1 d PDU C 2
H11D H 0.5172 0.9194 0.1857 0.058 Uiso 0.465(6) 1 calc PR C 2
H11E H 0.5659 1.0014 0.2232 0.058 Uiso 0.465(6) 1 calc PR C 2
H11F H 0.5215 0.9482 0.2615 0.058 Uiso 0.465(6) 1 calc PR C 2
C12B C 0.6548(5) 0.9796(5) 0.2986(4) 0.056(3) Uiso 0.465(6) 1 d PDU C 2
H12D H 0.6686 1.0302 0.3009 0.084 Uiso 0.465(6) 1 calc PR C 2
H12E H 0.6973 0.9701 0.3025 0.084 Uiso 0.465(6) 1 calc PR C 2
H12F H 0.6278 0.9691 0.3333 0.084 Uiso 0.465(6) 1 calc PR C 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'
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'
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'
H H 0.0000 0.0000 '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
N1 C1 N2 105.4(2) . . ?
N1 C1 Ir1 127.20(19) . . ?
N2 C1 Ir1 127.3(2) . . ?
C3 C2 C7 121.1(3) . . ?
C3 C2 N2 132.5(3) . . ?
C7 C2 N2 106.4(2) . . ?
C4 C3 C2 117.1(3) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
C3 C4 C5 121.8(3) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 121.2(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 116.9(3) . . ?
C5 C6 H6 121.5 . . ?
C7 C6 H6 121.5 . . ?
C6 C7 C2 121.8(3) . . ?
C6 C7 N1 132.4(3) . . ?
C2 C7 N1 105.8(2) . . ?
C14 C13 C16 108.9(3) . . ?
C14 C13 C155 112.7(3) . . ?
C16 C13 C155 109.4(3) . . ?
C14 C13 C15 107.7(3) . . ?
C16 C13 C15 109.8(3) . . ?
C155 C13 C15 108.3(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C18 110.5(3) . . ?
C20 C17 C157 109.8(3) . . ?
C18 C17 C157 109.0(3) . . ?
C20 C17 C19 108.3(3) . . ?
C18 C17 C19 108.8(3) . . ?
C157 C17 C19 110.4(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C21 C22 109.0(3) . . ?
C24 C21 C161 112.9(3) . . ?
C22 C21 C161 108.5(3) . . ?
C24 C21 C23 107.2(3) . . ?
C22 C21 C23 109.2(3) . . ?
C161 C21 C23 110.0(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C25 C145 112.5(3) . . ?
C28 C25 C26 108.9(3) . . ?
C145 C25 C26 109.1(3) . . ?
C28 C25 C27 107.1(3) . . ?
C145 C25 C27 110.2(3) . . ?
C26 C25 C27 109.0(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C32 112.1(4) . . ?
C30 C29 C143 112.2(3) . . ?
C32 C29 C143 109.7(3) . . ?
C30 C29 C31 106.7(4) . . ?
C32 C29 C31 107.4(3) . . ?
C143 C29 C31 108.6(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C33 C139 112.5(3) . . ?
C36 C33 C34 108.9(3) . . ?
C139 C33 C34 108.9(3) . . ?
C36 C33 C35 107.2(3) . . ?
C139 C33 C35 108.9(3) . . ?
C34 C33 C35 110.4(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C38 108.2(3) . . ?
C39 C37 C40 110.1(3) . . ?
C38 C37 C40 108.8(3) . . ?
C39 C37 C137 110.7(3) . . ?
C38 C37 C137 111.2(3) . . ?
C40 C37 C137 107.8(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 C41 C42 110.2(3) . . ?
C43 C41 C44 108.2(3) . . ?
C42 C41 C44 107.7(3) . . ?
C43 C41 C115 109.0(3) . . ?
C42 C41 C115 109.4(3) . . ?
C44 C41 C115 112.3(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C45 C46 108.4(3) . . ?
C47 C45 C113 112.3(3) . . ?
C46 C45 C113 109.4(3) . . ?
C47 C45 C48 108.0(3) . . ?
C46 C45 C48 109.6(3) . . ?
C113 C45 C48 109.0(3) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C52 C49 C121 112.0(3) . . ?
C52 C49 C51 107.9(3) . . ?
C121 C49 C51 110.4(3) . . ?
C52 C49 C50 108.5(3) . . ?
C121 C49 C50 108.5(3) . . ?
C51 C49 C50 109.4(3) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C55 108.2(3) . . ?
C54 C53 C119 109.3(3) . . ?
C55 C53 C119 110.3(3) . . ?
C54 C53 C56 109.5(3) . . ?
C55 C53 C56 108.9(3) . . ?
C119 C53 C56 110.6(3) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C59 109.5(3) . . ?
C58 C57 C60 108.3(3) . . ?
C59 C57 C60 108.6(3) . . ?
C58 C57 C103 109.7(2) . . ?
C59 C57 C103 108.7(2) . . ?
C60 C57 C103 112.0(2) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C64 C61 C101 109.9(2) . . ?
C64 C61 C63 109.2(3) . . ?
C101 C61 C63 109.0(2) . . ?
C64 C61 C62 107.8(3) . . ?
C101 C61 C62 112.3(2) . . ?
C63 C61 C62 108.5(3) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C67 108.1(3) . . ?
C66 C65 C98 112.2(3) . . ?
C67 C65 C98 110.0(3) . . ?
C66 C65 C68 107.8(4) . . ?
C67 C65 C68 110.0(3) . . ?
C98 C65 C68 108.7(3) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C96 108.3(3) . . ?
C70 C69 C72 109.5(4) . . ?
C96 C69 C72 110.5(3) . . ?
C70 C69 C71 109.1(3) . . ?
C96 C69 C71 111.7(3) . . ?
C72 C69 C71 107.8(3) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C80 C73 C74 117.1(4) . . ?
C80 C73 H73A 108.0 . . ?
C74 C73 H73A 108.0 . . ?
C80 C73 H73B 108.0 . . ?
C74 C73 H73B 108.0 . . ?
H73A C73 H73B 107.3 . . ?
C75 C74 C73 125.5(4) . . ?
C75 C74 Ir1 72.0(2) . . ?
C73 C74 Ir1 108.7(3) . . ?
C75 C74 H74 117.3 . . ?
C73 C74 H74 117.3 . . ?
Ir1 C74 H74 89.3 . . ?
C74 C75 C76 122.4(5) . . ?
C74 C75 Ir1 71.2(2) . . ?
C76 C75 Ir1 110.6(3) . . ?
C74 C75 H75 118.8 . . ?
C76 C75 H75 118.8 . . ?
Ir1 C75 H75 88.2 . . ?
C77 C76 C75 116.5(4) . . ?
C77 C76 H76A 108.2 . . ?
C75 C76 H76A 108.2 . . ?
C77 C76 H76B 108.2 . . ?
C75 C76 H76B 108.2 . . ?
H76A C76 H76B 107.3 . . ?
C76 C77 C78 115.1(4) . . ?
C76 C77 H77A 108.5 . . ?
C78 C77 H77A 108.5 . . ?
C76 C77 H77B 108.5 . . ?
C78 C77 H77B 108.5 . . ?
H77A C77 H77B 107.5 . . ?
C79 C78 C77 125.1(4) . . ?
C79 C78 Ir1 71.1(2) . . ?
C77 C78 Ir1 111.8(3) . . ?
C79 C78 H78 117.4 . . ?
C77 C78 H78 117.4 . . ?
Ir1 C78 H78 87.0 . . ?
C78 C79 C80 124.9(3) . . ?
C78 C79 Ir1 69.9(2) . . ?
C80 C79 Ir1 112.2(3) . . ?
C78 C79 H79 117.6 . . ?
C80 C79 H79 117.6 . . ?
Ir1 C79 H79 87.9 . . ?
C73 C80 C79 115.8(3) . . ?
C73 C80 H80A 108.3 . . ?
C79 C80 H80A 108.3 . . ?
C73 C80 H80B 108.3 . . ?
C79 C80 H80B 108.3 . . ?
H80A C80 H80B 107.4 . . ?
C86 C81 C82 122.0(2) . . ?
C86 C81 N1 118.9(2) . . ?
C82 C81 N1 119.0(2) . . ?
C81 C82 C83 119.1(3) . . ?
C81 C82 H82 120.5 . . ?
C83 C82 H82 120.5 . . ?
C82 C83 C84 118.8(2) . . ?
C82 C83 C87 121.2(3) . . ?
C84 C83 C87 120.0(2) . . ?
C85 C84 C83 121.8(2) . . ?
C85 C84 H84 119.1 . . ?
C83 C84 H84 119.1 . . ?
C86 C85 C84 118.3(3) . . ?
C86 C85 C105 120.7(2) . . ?
C84 C85 C105 121.0(2) . . ?
C81 C86 C85 120.0(3) . . ?
C81 C86 H86 120.0 . . ?
C85 C86 H86 120.0 . . ?
C92 C87 C88 119.0(3) . . ?
C92 C87 C83 120.5(2) . . ?
C88 C87 C83 120.4(3) . . ?
C87 C88 C89 120.7(3) . . ?
C87 C88 H88 119.6 . . ?
C89 C88 H88 119.6 . . ?
C90 C89 C88 119.3(3) . . ?
C90 C89 C99 122.8(2) . . ?
C88 C89 C99 117.8(2) . . ?
C89 C90 C91 121.0(3) . . ?
C89 C90 H90 119.5 . . ?
C91 C90 H90 119.5 . . ?
C92 C91 C90 118.3(3) . . ?
C92 C91 C94 118.7(2) . . ?
C90 C91 C94 123.0(2) . . ?
C87 C92 C91 121.5(3) . . ?
C87 C92 H92 119.2 . . ?
C91 C92 H92 119.2 . . ?
C98 C93 C94 121.3(3) . . ?
C98 C93 H93 119.3 . . ?
C94 C93 H93 119.3 . . ?
C95 C94 C93 118.5(3) . . ?
C95 C94 C91 119.1(3) . . ?
C93 C94 C91 122.4(3) . . ?
C94 C95 C96 122.1(3) . . ?
C94 C95 H95 118.9 . . ?
C96 C95 H95 118.9 . . ?
C97 C96 C95 117.3(3) . . ?
C97 C96 C69 123.5(3) . . ?
C95 C96 C69 119.2(3) . . ?
C96 C97 C98 122.8(3) . . ?
C96 C97 H97 118.6 . . ?
C98 C97 H97 118.6 . . ?
C93 C98 C97 117.9(3) . . ?
C93 C98 C65 123.6(3) . . ?
C97 C98 C65 118.5(3) . . ?
C100 C99 C104 119.2(3) . . ?
C100 C99 C89 121.4(3) . . ?
C104 C99 C89 119.4(2) . . ?
C99 C100 C101 121.0(3) . . ?
C99 C100 H100 119.5 . . ?
C101 C100 H100 119.5 . . ?
C102 C101 C100 117.9(3) . . ?
C102 C101 C61 122.7(2) . . ?
C100 C101 C61 119.5(3) . . ?
C101 C102 C103 122.2(3) . . ?
C101 C102 H102 118.9 . . ?
C103 C102 H102 118.9 . . ?
C104 C103 C102 118.3(3) . . ?
C104 C103 C57 122.3(3) . . ?
C102 C103 C57 119.5(2) . . ?
C103 C104 C99 121.3(3) . . ?
C103 C104 H104 119.4 . . ?
C99 C104 H104 119.4 . . ?
C106 C105 C110 119.1(3) . . ?
C106 C105 C85 120.4(3) . . ?
C110 C105 C85 120.4(2) . . ?
C105 C106 C107 122.2(3) . . ?
C105 C106 H106 118.9 . . ?
C107 C106 H106 118.9 . . ?
C106 C107 C108 117.4(3) . . ?
C106 C107 C117 120.3(3) . . ?
C108 C107 C117 122.0(3) . . ?
C109 C108 C107 121.7(3) . . ?
C109 C108 H108 119.2 . . ?
C107 C108 H108 119.2 . . ?
C108 C109 C110 119.1(3) . . ?
C108 C109 C111 121.2(3) . . ?
C110 C109 C111 119.4(2) . . ?
C105 C110 C109 120.5(3) . . ?
C105 C110 H110 119.7 . . ?
C109 C110 H110 119.7 . . ?
C112 C111 C116 119.5(3) . . ?
C112 C111 C109 121.8(3) . . ?
C116 C111 C109 118.7(3) . . ?
C111 C112 C113 121.3(3) . . ?
C111 C112 H112 119.3 . . ?
C113 C112 H112 119.3 . . ?
C114 C113 C112 117.6(3) . . ?
C114 C113 C45 123.4(3) . . ?
C112 C113 C45 119.1(3) . . ?
C113 C114 C115 122.7(3) . . ?
C113 C114 H114 118.7 . . ?
C115 C114 H114 118.7 . . ?
C116 C115 C114 117.8(3) . . ?
C116 C115 C41 121.8(3) . . ?
C114 C115 C41 120.4(2) . . ?
C115 C116 C111 121.1(3) . . ?
C115 C116 H116 119.4 . . ?
C111 C116 H116 119.4 . . ?
C118 C117 C122 118.8(3) . . ?
C118 C117 C107 119.8(3) . . ?
C122 C117 C107 121.3(3) . . ?
C119 C118 C117 121.6(3) . . ?
C119 C118 H118 119.2 . . ?
C117 C118 H118 119.2 . . ?
C118 C119 C120 117.6(3) . . ?
C118 C119 C53 119.4(3) . . ?
C120 C119 C53 123.0(3) . . ?
C121 C120 C119 122.7(3) . . ?
C121 C120 H120 118.6 . . ?
C119 C120 H120 118.6 . . ?
C120 C121 C122 118.1(3) . . ?
C120 C121 C49 121.9(3) . . ?
C122 C121 C49 120.1(3) . . ?
C121 C122 C117 121.1(3) . . ?
C121 C122 H122 119.4 . . ?
C117 C122 H122 119.4 . . ?
C128 C123 C124 122.3(3) . . ?
C128 C123 N2 116.7(2) . . ?
C124 C123 N2 120.8(2) . . ?
C123 C124 C125 119.3(3) . . ?
C123 C124 H124 120.4 . . ?
C125 C124 H124 120.4 . . ?
C124 C125 C126 118.9(3) . . ?
C124 C125 C129 122.8(3) . . ?
C126 C125 C129 118.2(2) . . ?
C127 C126 C125 121.3(3) . . ?
C127 C126 H126 119.4 . . ?
C125 C126 H126 119.4 . . ?
C128 C127 C126 119.0(3) . . ?
C128 C127 C147 119.8(3) . . ?
C126 C127 C147 121.2(3) . . ?
C123 C128 C127 119.3(3) . . ?
C123 C128 H128 120.4 . . ?
C127 C128 H128 120.4 . . ?
C134 C129 C130 119.3(3) . . ?
C134 C129 C125 119.8(2) . . ?
C130 C129 C125 120.8(2) . . ?
C129 C130 C131 120.5(2) . . ?
C129 C130 H130 119.7 . . ?
C131 C130 H130 119.7 . . ?
C132 C131 C130 118.8(3) . . ?
C132 C131 C135 120.3(3) . . ?
C130 C131 C135 120.9(2) . . ?
C133 C132 C131 121.6(3) . . ?
C133 C132 H132 119.2 . . ?
C131 C132 H132 119.2 . . ?
C134 C133 C132 118.3(2) . . ?
C134 C133 C141 119.7(2) . . ?
C132 C133 C141 122.0(2) . . ?
C129 C134 C133 121.5(3) . . ?
C129 C134 H134 119.3 . . ?
C133 C134 H134 119.3 . . ?
C136 C135 C140 119.0(3) . . ?
C136 C135 C131 120.2(3) . . ?
C140 C135 C131 120.9(2) . . ?
C137 C136 C135 121.1(3) . . ?
C137 C136 H136 119.4 . . ?
C135 C136 H136 119.4 . . ?
C138 C137 C136 118.0(3) . . ?
C138 C137 C37 122.4(3) . . ?
C136 C137 C37 119.6(3) . . ?
C137 C138 C139 122.8(3) . . ?
C137 C138 H138 118.6 . . ?
C139 C138 H138 118.6 . . ?
C140 C139 C138 117.8(3) . . ?
C140 C139 C33 122.6(3) . . ?
C138 C139 C33 119.6(3) . . ?
C139 C140 C135 121.3(3) . . ?
C139 C140 H140 119.4 . . ?
C135 C140 H140 119.4 . . ?
C146 C141 C142 119.0(3) . . ?
C146 C141 C133 119.7(3) . . ?
C142 C141 C133 121.2(3) . . ?
C143 C142 C141 120.5(3) . . ?
C143 C142 H142 119.7 . . ?
C141 C142 H142 119.7 . . ?
C144 C143 C142 118.6(3) . . ?
C144 C143 C29 118.2(3) . . ?
C142 C143 C29 123.3(3) . . ?
C143 C144 C145 122.6(3) . . ?
C143 C144 H144 118.7 . . ?
C145 C144 H144 118.7 . . ?
C144 C145 C146 117.2(3) . . ?
C144 C145 C25 122.8(3) . . ?
C146 C145 C25 120.1(3) . . ?
C141 C146 C145 122.1(3) . . ?
C141 C146 H146 118.9 . . ?
C145 C146 H146 118.9 . . ?
C152 C147 C148 119.1(3) . . ?
C152 C147 C127 119.7(3) . . ?
C148 C147 C127 121.1(3) . . ?
C149 C148 C147 121.2(3) . . ?
C149 C148 H148 119.4 . . ?
C147 C148 H148 119.4 . . ?
C148 C149 C150 118.5(3) . . ?
C148 C149 C153 119.1(3) . . ?
C150 C149 C153 122.4(3) . . ?
C151 C150 C149 121.3(3) . . ?
C151 C150 H150 119.3 . . ?
C149 C150 H150 119.3 . . ?
C150 C151 C152 118.6(3) . . ?
C150 C151 C159 122.9(3) . . ?
C152 C151 C159 118.5(3) . . ?
C147 C152 C151 121.2(3) . . ?
C147 C152 H152 119.4 . . ?
C151 C152 H152 119.4 . . ?
C158 C153 C154 119.3(3) . . ?
C158 C153 C149 121.4(3) . . ?
C154 C153 C149 119.4(3) . . ?
C155 C154 C153 122.0(3) . . ?
C155 C154 H154 119.0 . . ?
C153 C154 H154 119.0 . . ?
C154 C155 C156 117.2(3) . . ?
C154 C155 C13 122.5(3) . . ?
C156 C155 C13 120.3(3) . . ?
C157 C156 C155 123.3(3) . . ?
C157 C156 H156 118.4 . . ?
C155 C156 H156 118.4 . . ?
C156 C157 C158 117.8(3) . . ?
C156 C157 C17 124.4(3) . . ?
C158 C157 C17 117.8(3) . . ?
C153 C158 C157 120.4(3) . . ?
C153 C158 H158 119.8 . . ?
C157 C158 H158 119.8 . . ?
C160 C159 C163 119.1(3) . . ?
C160 C159 C151 119.4(3) . . ?
C163 C159 C151 121.5(3) . . ?
C161 C160 C159 122.4(3) . . ?
C161 C160 H160 118.8 . . ?
C159 C160 H160 118.8 . . ?
C160 C161 C162 117.5(3) . . ?
C160 C161 C21 118.9(3) . . ?
C162 C161 C21 123.6(3) . . ?
C8B C162 C161 123.0(4) . . ?
C8B C162 C8A 13.5(5) . . ?
C161 C162 C8A 121.0(4) . . ?
C8B C162 H162 115.8 . . ?
C161 C162 H162 119.5 . . ?
C8A C162 H162 119.5 . . ?
C8A C163 C159 122.0(4) . . ?
C8A C163 C8B 13.8(5) . . ?
C159 C163 C8B 119.1(4) . . ?
C8A C163 H163 119.0 . . ?
C159 C163 H163 119.0 . . ?
C8B C163 H163 120.0 . . ?
C165 C164 H16K 109.5 . . ?
C165 C164 H16L 109.5 . . ?
H16K C164 H16L 109.5 . . ?
C165 C164 H16M 109.5 . . ?
H16K C164 H16M 109.5 . . ?
H16L C164 H16M 109.5 . . ?
O1 C165 C164 109.5(3) . . ?
O1 C165 H16D 109.8 . . ?
C164 C165 H16D 109.8 . . ?
O1 C165 H16E 109.8 . . ?
C164 C165 H16E 109.8 . . ?
H16D C165 H16E 108.2 . . ?
O1 C166 C167 108.4(4) . . ?
O1 C166 H16F 110.0 . . ?
C167 C166 H16F 110.0 . . ?
O1 C166 H16G 110.0 . . ?
C167 C166 H16G 110.0 . . ?
H16F C166 H16G 108.4 . . ?
C166 C167 H16H 109.5 . . ?
C166 C167 H16I 109.5 . . ?
H16H C167 H16I 109.5 . . ?
C166 C167 H16J 109.5 . . ?
H16H C167 H16J 109.5 . . ?
H16I C167 H16J 109.5 . . ?
C169 C168 H16P 109.5 . . ?
C169 C168 H16Q 109.5 . . ?
H16P C168 H16Q 109.5 . . ?
C169 C168 H16R 109.5 . . ?
H16P C168 H16R 109.5 . . ?
H16Q C168 H16R 109.5 . . ?
O2 C169 C168 110.9(6) . . ?
O2 C169 H16N 109.5 . . ?
C168 C169 H16N 109.5 . . ?
O2 C169 H16O 109.5 . . ?
C168 C169 H16O 109.5 . . ?
H16N C169 H16O 108.1 . . ?
O2 C170 C171 108.9(6) . . ?
O2 C170 H17D 109.9 . . ?
C171 C170 H17D 109.9 . . ?
O2 C170 H17E 109.9 . . ?
C171 C170 H17E 109.9 . . ?
H17D C170 H17E 108.3 . . ?
C170 C171 H17A 109.5 . . ?
C170 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C170 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C1 Ir1 C78 90.91(13) . . ?
C1 Ir1 C79 90.18(12) . . ?
C78 Ir1 C79 38.99(14) . . ?
C1 Ir1 C74 158.45(13) . . ?
C78 Ir1 C74 95.26(15) . . ?
C79 Ir1 C74 81.88(14) . . ?
C1 Ir1 C75 164.39(14) . . ?
C78 Ir1 C75 81.17(16) . . ?
C79 Ir1 C75 92.00(17) . . ?
C74 Ir1 C75 36.88(15) . . ?
C1 Ir1 Cl1 92.20(8) . . ?
C78 Ir1 Cl1 158.21(10) . . ?
C79 Ir1 Cl1 162.42(11) . . ?
C74 Ir1 Cl1 89.68(11) . . ?
C75 Ir1 Cl1 90.37(14) . . ?
C1 N1 C7 111.6(2) . . ?
C1 N1 C81 121.9(2) . . ?
C7 N1 C81 126.1(2) . . ?
C1 N2 C2 110.7(2) . . ?
C1 N2 C123 121.9(2) . . ?
C2 N2 C123 125.8(2) . . ?
C165 O1 C166 112.7(3) . . ?
C170 O2 C169 115.1(5) . . ?
C163 C8A C162 116.0(5) . . ?
C163 C8A C9A 120.4(5) . . ?
C162 C8A C9A 123.0(5) . . ?
C11A C9A C12A 112.3(6) . . ?
C11A C9A C8A 109.0(6) . . ?
C12A C9A C8A 112.2(6) . . ?
C11A C9A C10A 107.0(6) . . ?
C12A C9A C10A 106.8(6) . . ?
C8A C9A C10A 109.4(5) . . ?
C162 C8B C163 117.2(5) . . ?
C162 C8B C9B 120.0(6) . . ?
C163 C8B C9B 121.5(6) . . ?
C11B C9B C12B 109.5(7) . . ?
C11B C9B C8B 113.5(6) . . ?
C12B C9B C8B 108.1(7) . . ?
C11B C9B C10B 109.2(7) . . ?
C12B C9B C10B 106.9(7) . . ?
C8B C9B C10B 109.5(6) . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
H10D C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C9B C11B H11D 109.5 . . ?
C9B C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C9B C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C9B C12B H12D 109.5 . . ?
C9B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C9B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
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
C1 N1 1.351(4) . ?
C1 N2 1.372(3) . ?
C1 Ir1 2.008(3) . ?
C2 C3 1.388(4) . ?
C2 C7 1.391(4) . ?
C2 N2 1.397(3) . ?
C3 C4 1.376(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.402(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.378(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(4) . ?
C6 H6 0.9500 . ?
C7 N1 1.400(3) . ?
C13 C14 1.528(5) . ?
C13 C16 1.528(5) . ?
C13 C155 1.534(5) . ?
C13 C15 1.535(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20 1.512(5) . ?
C17 C18 1.513(5) . ?
C17 C157 1.543(5) . ?
C17 C19 1.544(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C24 1.522(4) . ?
C21 C22 1.531(5) . ?
C21 C161 1.534(4) . ?
C21 C23 1.540(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C28 1.522(5) . ?
C25 C145 1.528(5) . ?
C25 C26 1.535(5) . ?
C25 C27 1.545(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
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 C30 1.487(6) . ?
C29 C32 1.520(6) . ?
C29 C143 1.549(5) . ?
C29 C31 1.552(6) . ?
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 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C36 1.526(5) . ?
C33 C139 1.532(4) . ?
C33 C34 1.534(5) . ?
C33 C35 1.534(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.526(5) . ?
C37 C38 1.535(5) . ?
C37 C40 1.540(5) . ?
C37 C137 1.541(4) . ?
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 C43 1.519(5) . ?
C41 C42 1.532(5) . ?
C41 C44 1.532(4) . ?
C41 C115 1.539(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.528(4) . ?
C45 C46 1.533(5) . ?
C45 C113 1.536(4) . ?
C45 C48 1.536(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
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 C52 1.523(4) . ?
C49 C121 1.533(4) . ?
C49 C51 1.536(5) . ?
C49 C50 1.542(5) . ?
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 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.523(6) . ?
C53 C55 1.534(5) . ?
C53 C119 1.539(5) . ?
C53 C56 1.543(5) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.533(4) . ?
C57 C59 1.533(4) . ?
C57 C60 1.534(4) . ?
C57 C103 1.543(4) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C64 1.529(4) . ?
C61 C101 1.534(4) . ?
C61 C63 1.535(4) . ?
C61 C62 1.535(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 C66 1.527(5) . ?
C65 C67 1.527(6) . ?
C65 C98 1.530(4) . ?
C65 C68 1.531(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.511(6) . ?
C69 C96 1.530(4) . ?
C69 C72 1.531(5) . ?
C69 C71 1.535(5) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C80 1.445(6) . ?
C73 C74 1.518(6) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.375(6) . ?
C74 Ir1 2.169(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.519(7) . ?
C75 Ir1 2.179(4) . ?
C75 H75 0.9500 . ?
C76 C77 1.426(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.526(5) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.413(5) . ?
C78 Ir1 2.108(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.513(5) . ?
C79 Ir1 2.124(3) . ?
C79 H79 0.9500 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C86 1.380(4) . ?
C81 C82 1.387(4) . ?
C81 N1 1.430(3) . ?
C82 C83 1.395(4) . ?
C82 H82 0.9500 . ?
C83 C84 1.405(4) . ?
C83 C87 1.480(4) . ?
C84 C85 1.395(4) . ?
C84 H84 0.9500 . ?
C85 C86 1.394(4) . ?
C85 C105 1.483(4) . ?
C86 H86 0.9500 . ?
C87 C92 1.384(4) . ?
C87 C88 1.395(4) . ?
C88 C89 1.396(4) . ?
C88 H88 0.9500 . ?
C89 C90 1.386(4) . ?
C89 C99 1.488(4) . ?
C90 C91 1.402(4) . ?
C90 H90 0.9500 . ?
C91 C92 1.399(4) . ?
C91 C94 1.484(4) . ?
C92 H92 0.9500 . ?
C93 C98 1.390(4) . ?
C93 C94 1.395(4) . ?
C93 H93 0.9500 . ?
C94 C95 1.392(4) . ?
C95 C96 1.398(4) . ?
C95 H95 0.9500 . ?
C96 C97 1.381(4) . ?
C97 C98 1.401(4) . ?
C97 H97 0.9500 . ?
C99 C100 1.388(4) . ?
C99 C104 1.399(4) . ?
C100 C101 1.405(4) . ?
C100 H100 0.9500 . ?
C101 C102 1.392(4) . ?
C102 C103 1.398(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.382(4) . ?
C104 H104 0.9500 . ?
C105 C106 1.387(4) . ?
C105 C110 1.398(4) . ?
C106 C107 1.398(4) . ?
C106 H106 0.9500 . ?
C107 C108 1.407(4) . ?
C107 C117 1.484(4) . ?
C108 C109 1.394(4) . ?
C108 H108 0.9500 . ?
C109 C110 1.399(4) . ?
C109 C111 1.484(4) . ?
C110 H110 0.9500 . ?
C111 C112 1.383(4) . ?
C111 C116 1.399(4) . ?
C112 C113 1.402(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.390(4) . ?
C114 C115 1.404(4) . ?
C114 H114 0.9500 . ?
C115 C116 1.387(4) . ?
C116 H116 0.9500 . ?
C117 C118 1.395(4) . ?
C117 C122 1.397(4) . ?
C118 C119 1.392(4) . ?
C118 H118 0.9500 . ?
C119 C120 1.397(5) . ?
C120 C121 1.387(4) . ?
C120 H120 0.9500 . ?
C121 C122 1.397(4) . ?
C122 H122 0.9500 . ?
C123 C128 1.380(4) . ?
C123 C124 1.381(4) . ?
C123 N2 1.438(3) . ?
C124 C125 1.390(4) . ?
C124 H124 0.9500 . ?
C125 C126 1.403(4) . ?
C125 C129 1.492(4) . ?
C126 C127 1.395(4) . ?
C126 H126 0.9500 . ?
C127 C128 1.391(4) . ?
C127 C147 1.486(4) . ?
C128 H128 0.9500 . ?
C129 C134 1.393(4) . ?
C129 C130 1.396(4) . ?
C130 C131 1.401(4) . ?
C130 H130 0.9500 . ?
C131 C132 1.398(4) . ?
C131 C135 1.480(4) . ?
C132 C133 1.394(4) . ?
C132 H132 0.9500 . ?
C133 C134 1.394(4) . ?
C133 C141 1.496(4) . ?
C134 H134 0.9500 . ?
C135 C136 1.398(4) . ?
C135 C140 1.400(4) . ?
C136 C137 1.396(4) . ?
C136 H136 0.9500 . ?
C137 C138 1.382(4) . ?
C138 C139 1.403(4) . ?
C138 H138 0.9500 . ?
C139 C140 1.386(4) . ?
C140 H140 0.9500 . ?
C141 C146 1.375(4) . ?
C141 C142 1.398(4) . ?
C142 C143 1.392(4) . ?
C142 H142 0.9500 . ?
C143 C144 1.385(5) . ?
C144 C145 1.387(5) . ?
C144 H144 0.9500 . ?
C145 C146 1.400(4) . ?
C146 H146 0.9500 . ?
C147 C152 1.384(4) . ?
C147 C148 1.394(4) . ?
C148 C149 1.391(4) . ?
C148 H148 0.9500 . ?
C149 C150 1.401(4) . ?
C149 C153 1.478(4) . ?
C150 C151 1.390(4) . ?
C150 H150 0.9500 . ?
C151 C152 1.400(4) . ?
C151 C159 1.489(4) . ?
C152 H152 0.9500 . ?
C153 C158 1.389(5) . ?
C153 C154 1.400(4) . ?
C154 C155 1.378(4) . ?
C154 H154 0.9500 . ?
C155 C156 1.398(5) . ?
C156 C157 1.382(5) . ?
C156 H156 0.9500 . ?
C157 C158 1.410(5) . ?
C158 H158 0.9500 . ?
C159 C160 1.386(4) . ?
C159 C163 1.387(4) . ?
C160 C161 1.385(4) . ?
C160 H160 0.9500 . ?
C161 C162 1.388(4) . ?
C162 C8B 1.363(8) . ?
C162 C8A 1.470(8) . ?
C162 H162 0.9500 . ?
C163 C8A 1.366(7) . ?
C163 C8B 1.456(9) . ?
C163 H163 0.9500 . ?
C164 C165 1.487(6) . ?
C164 H16K 0.9800 . ?
C164 H16L 0.9800 . ?
C164 H16M 0.9800 . ?
C165 O1 1.402(5) . ?
C165 H16D 0.9900 . ?
C165 H16E 0.9900 . ?
C166 O1 1.429(5) . ?
C166 C167 1.499(7) . ?
C166 H16F 0.9900 . ?
C166 H16G 0.9900 . ?
C167 H16H 0.9800 . ?
C167 H16I 0.9800 . ?
C167 H16J 0.9800 . ?
C168 C169 1.459(8) . ?
C168 H16P 0.9800 . ?
C168 H16Q 0.9800 . ?
C168 H16R 0.9800 . ?
C169 O2 1.392(7) . ?
C169 H16N 0.9900 . ?
C169 H16O 0.9900 . ?
C170 O2 1.341(7) . ?
C170 C171 1.561(10) . ?
C170 H17D 0.9900 . ?
C170 H17E 0.9900 . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
Cl1 Ir1 2.3654(8) . ?
C8A C9A 1.537(8) . ?
C9A C11A 1.500(9) . ?
C9A C12A 1.500(8) . ?
C9A C10A 1.557(8) . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C8B C9B 1.531(9) . ?
C9B C11B 1.495(9) . ?
C9B C12B 1.526(10) . ?
C9B C10B 1.553(9) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
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
C7 C2 C3 C4 -0.8(4) . . . . ?
N2 C2 C3 C4 -179.8(3) . . . . ?
C2 C3 C4 C5 1.7(5) . . . . ?
C3 C4 C5 C6 -1.2(5) . . . . ?
C4 C5 C6 C7 -0.2(5) . . . . ?
C5 C6 C7 C2 1.2(4) . . . . ?
C5 C6 C7 N1 180.0(3) . . . . ?
C3 C2 C7 C6 -0.7(4) . . . . ?
N2 C2 C7 C6 178.6(3) . . . . ?
C3 C2 C7 N1 -179.8(3) . . . . ?
N2 C2 C7 N1 -0.5(3) . . . . ?
C80 C73 C74 C75 -58.4(7) . . . . ?
C80 C73 C74 Ir1 22.3(6) . . . . ?
C73 C74 C75 C76 -2.5(6) . . . . ?
Ir1 C74 C75 C76 -103.0(4) . . . . ?
C73 C74 C75 Ir1 100.5(4) . . . . ?
C74 C75 C76 C77 84.8(7) . . . . ?
Ir1 C75 C76 C77 4.5(8) . . . . ?
C75 C76 C77 C78 -19.3(8) . . . . ?
C76 C77 C78 C79 -56.8(6) . . . . ?
C76 C77 C78 Ir1 24.9(6) . . . . ?
C77 C78 C79 C80 0.3(6) . . . . ?
Ir1 C78 C79 C80 -103.6(4) . . . . ?
C77 C78 C79 Ir1 103.8(4) . . . . ?
C74 C73 C80 C79 -13.6(7) . . . . ?
C78 C79 C80 C73 77.6(6) . . . . ?
Ir1 C79 C80 C73 -2.7(5) . . . . ?
C86 C81 C82 C83 -1.0(4) . . . . ?
N1 C81 C82 C83 174.8(2) . . . . ?
C81 C82 C83 C84 0.6(4) . . . . ?
C81 C82 C83 C87 -179.6(3) . . . . ?
C82 C83 C84 C85 0.3(4) . . . . ?
C87 C83 C84 C85 -179.5(3) . . . . ?
C83 C84 C85 C86 -0.8(4) . . . . ?
C83 C84 C85 C105 177.6(3) . . . . ?
C82 C81 C86 C85 0.5(4) . . . . ?
N1 C81 C86 C85 -175.3(3) . . . . ?
C84 C85 C86 C81 0.4(4) . . . . ?
C105 C85 C86 C81 -178.0(3) . . . . ?
C82 C83 C87 C92 -36.3(4) . . . . ?
C84 C83 C87 C92 143.6(3) . . . . ?
C82 C83 C87 C88 144.5(3) . . . . ?
C84 C83 C87 C88 -35.6(4) . . . . ?
C92 C87 C88 C89 -1.9(4) . . . . ?
C83 C87 C88 C89 177.3(3) . . . . ?
C87 C88 C89 C90 0.2(4) . . . . ?
C87 C88 C89 C99 -178.6(3) . . . . ?
C88 C89 C90 C91 0.9(4) . . . . ?
C99 C89 C90 C91 179.6(3) . . . . ?
C89 C90 C91 C92 -0.2(4) . . . . ?
C89 C90 C91 C94 -179.4(3) . . . . ?
C88 C87 C92 C91 2.7(4) . . . . ?
C83 C87 C92 C91 -176.5(3) . . . . ?
C90 C91 C92 C87 -1.6(4) . . . . ?
C94 C91 C92 C87 177.6(3) . . . . ?
C98 C93 C94 C95 0.1(4) . . . . ?
C98 C93 C94 C91 -177.7(3) . . . . ?
C92 C91 C94 C95 -36.6(4) . . . . ?
C90 C91 C94 C95 142.6(3) . . . . ?
C92 C91 C94 C93 141.2(3) . . . . ?
C90 C91 C94 C93 -39.6(4) . . . . ?
C93 C94 C95 C96 -1.2(4) . . . . ?
C91 C94 C95 C96 176.7(3) . . . . ?
C94 C95 C96 C97 1.0(4) . . . . ?
C94 C95 C96 C69 179.1(3) . . . . ?
C70 C69 C96 C97 109.8(4) . . . . ?
C72 C69 C96 C97 -130.3(4) . . . . ?
C71 C69 C96 C97 -10.4(5) . . . . ?
C70 C69 C96 C95 -68.2(4) . . . . ?
C72 C69 C96 C95 51.7(4) . . . . ?
C71 C69 C96 C95 171.7(3) . . . . ?
C95 C96 C97 C98 0.4(5) . . . . ?
C69 C96 C97 C98 -177.6(3) . . . . ?
C94 C93 C98 C97 1.2(5) . . . . ?
C94 C93 C98 C65 179.8(3) . . . . ?
C96 C97 C98 C93 -1.4(5) . . . . ?
C96 C97 C98 C65 179.9(3) . . . . ?
C66 C65 C98 C93 6.0(5) . . . . ?
C67 C65 C98 C93 126.2(4) . . . . ?
C68 C65 C98 C93 -113.2(4) . . . . ?
C66 C65 C98 C97 -175.5(3) . . . . ?
C67 C65 C98 C97 -55.2(4) . . . . ?
C68 C65 C98 C97 65.3(4) . . . . ?
C90 C89 C99 C100 -47.3(4) . . . . ?
C88 C89 C99 C100 131.4(3) . . . . ?
C90 C89 C99 C104 135.1(3) . . . . ?
C88 C89 C99 C104 -46.2(4) . . . . ?
C104 C99 C100 C101 2.7(4) . . . . ?
C89 C99 C100 C101 -175.0(3) . . . . ?
C99 C100 C101 C102 -2.4(4) . . . . ?
C99 C100 C101 C61 177.5(3) . . . . ?
C64 C61 C101 C102 126.4(3) . . . . ?
C63 C61 C101 C102 -113.9(3) . . . . ?
C62 C61 C101 C102 6.4(4) . . . . ?
C64 C61 C101 C100 -53.5(4) . . . . ?
C63 C61 C101 C100 66.2(3) . . . . ?
C62 C61 C101 C100 -173.5(3) . . . . ?
C100 C101 C102 C103 0.0(4) . . . . ?
C61 C101 C102 C103 -179.9(3) . . . . ?
C101 C102 C103 C104 1.9(4) . . . . ?
C101 C102 C103 C57 -178.4(3) . . . . ?
C58 C57 C103 C104 -129.1(3) . . . . ?
C59 C57 C103 C104 111.3(3) . . . . ?
C60 C57 C103 C104 -8.8(4) . . . . ?
C58 C57 C103 C102 51.3(4) . . . . ?
C59 C57 C103 C102 -68.4(3) . . . . ?
C60 C57 C103 C102 171.6(3) . . . . ?
C102 C103 C104 C99 -1.6(4) . . . . ?
C57 C103 C104 C99 178.8(3) . . . . ?
C100 C99 C104 C103 -0.6(4) . . . . ?
C89 C99 C104 C103 177.0(3) . . . . ?
C86 C85 C105 C106 149.1(3) . . . . ?
C84 C85 C105 C106 -29.2(4) . . . . ?
C86 C85 C105 C110 -28.1(4) . . . . ?
C84 C85 C105 C110 153.6(3) . . . . ?
C110 C105 C106 C107 1.1(4) . . . . ?
C85 C105 C106 C107 -176.1(3) . . . . ?
C105 C106 C107 C108 -1.9(4) . . . . ?
C105 C106 C107 C117 172.5(3) . . . . ?
C106 C107 C108 C109 2.2(4) . . . . ?
C117 C107 C108 C109 -172.2(3) . . . . ?
C107 C108 C109 C110 -1.6(4) . . . . ?
C107 C108 C109 C111 172.9(3) . . . . ?
C106 C105 C110 C109 -0.5(4) . . . . ?
C85 C105 C110 C109 176.7(3) . . . . ?
C108 C109 C110 C105 0.7(4) . . . . ?
C111 C109 C110 C105 -173.8(3) . . . . ?
C108 C109 C111 C112 45.4(4) . . . . ?
C110 C109 C111 C112 -140.1(3) . . . . ?
C108 C109 C111 C116 -132.4(3) . . . . ?
C110 C109 C111 C116 42.0(4) . . . . ?
C116 C111 C112 C113 -2.1(5) . . . . ?
C109 C111 C112 C113 -179.9(3) . . . . ?
C111 C112 C113 C114 2.8(5) . . . . ?
C111 C112 C113 C45 -177.2(3) . . . . ?
C47 C45 C113 C114 -4.5(5) . . . . ?
C46 C45 C113 C114 115.9(3) . . . . ?
C48 C45 C113 C114 -124.2(3) . . . . ?
C47 C45 C113 C112 175.5(3) . . . . ?
C46 C45 C113 C112 -64.0(4) . . . . ?
C48 C45 C113 C112 55.9(4) . . . . ?
C112 C113 C114 C115 -1.5(5) . . . . ?
C45 C113 C114 C115 178.6(3) . . . . ?
C113 C114 C115 C116 -0.6(5) . . . . ?
C113 C114 C115 C41 -179.6(3) . . . . ?
C43 C41 C115 C116 -107.8(3) . . . . ?
C42 C41 C115 C116 131.7(3) . . . . ?
C44 C41 C115 C116 12.2(4) . . . . ?
C43 C41 C115 C114 71.2(4) . . . . ?
C42 C41 C115 C114 -49.3(4) . . . . ?
C44 C41 C115 C114 -168.9(3) . . . . ?
C114 C115 C116 C111 1.5(4) . . . . ?
C41 C115 C116 C111 -179.6(3) . . . . ?
C112 C111 C116 C115 -0.2(4) . . . . ?
C109 C111 C116 C115 177.8(3) . . . . ?
C106 C107 C117 C118 -27.7(4) . . . . ?
C108 C107 C117 C118 146.5(3) . . . . ?
C106 C107 C117 C122 155.7(3) . . . . ?
C108 C107 C117 C122 -30.1(4) . . . . ?
C122 C117 C118 C119 -0.4(5) . . . . ?
C107 C117 C118 C119 -177.1(3) . . . . ?
C117 C118 C119 C120 0.7(5) . . . . ?
C117 C118 C119 C53 -178.7(3) . . . . ?
C54 C53 C119 C118 76.7(4) . . . . ?
C55 C53 C119 C118 -42.1(5) . . . . ?
C56 C53 C119 C118 -162.6(3) . . . . ?
C54 C53 C119 C120 -102.6(4) . . . . ?
C55 C53 C119 C120 138.6(4) . . . . ?
C56 C53 C119 C120 18.0(5) . . . . ?
C118 C119 C120 C121 0.2(5) . . . . ?
C53 C119 C120 C121 179.5(3) . . . . ?
C119 C120 C121 C122 -1.2(5) . . . . ?
C119 C120 C121 C49 179.7(3) . . . . ?
C52 C49 C121 C120 -15.5(4) . . . . ?
C51 C49 C121 C120 -135.8(3) . . . . ?
C50 C49 C121 C120 104.3(4) . . . . ?
C52 C49 C121 C122 165.5(3) . . . . ?
C51 C49 C121 C122 45.2(4) . . . . ?
C50 C49 C121 C122 -74.7(4) . . . . ?
C120 C121 C122 C117 1.4(5) . . . . ?
C49 C121 C122 C117 -179.5(3) . . . . ?
C118 C117 C122 C121 -0.7(4) . . . . ?
C107 C117 C122 C121 176.0(3) . . . . ?
C128 C123 C124 C125 -0.5(4) . . . . ?
N2 C123 C124 C125 173.5(2) . . . . ?
C123 C124 C125 C126 -0.5(4) . . . . ?
C123 C124 C125 C129 -178.0(3) . . . . ?
C124 C125 C126 C127 0.4(4) . . . . ?
C129 C125 C126 C127 178.0(3) . . . . ?
C125 C126 C127 C128 0.5(4) . . . . ?
C125 C126 C127 C147 -176.6(3) . . . . ?
C124 C123 C128 C127 1.4(4) . . . . ?
N2 C123 C128 C127 -172.8(3) . . . . ?
C126 C127 C128 C123 -1.4(4) . . . . ?
C147 C127 C128 C123 175.8(3) . . . . ?
C124 C125 C129 C134 -142.7(3) . . . . ?
C126 C125 C129 C134 39.8(4) . . . . ?
C124 C125 C129 C130 41.2(4) . . . . ?
C126 C125 C129 C130 -136.3(3) . . . . ?
C134 C129 C130 C131 -1.9(4) . . . . ?
C125 C129 C130 C131 174.2(3) . . . . ?
C129 C130 C131 C132 1.0(4) . . . . ?
C129 C130 C131 C135 -177.8(3) . . . . ?
C130 C131 C132 C133 0.6(4) . . . . ?
C135 C131 C132 C133 179.4(3) . . . . ?
C131 C132 C133 C134 -1.2(4) . . . . ?
C131 C132 C133 C141 177.6(3) . . . . ?
C130 C129 C134 C133 1.3(4) . . . . ?
C125 C129 C134 C133 -174.8(3) . . . . ?
C132 C133 C134 C129 0.2(4) . . . . ?
C141 C133 C134 C129 -178.6(3) . . . . ?
C132 C131 C135 C136 -142.2(3) . . . . ?
C130 C131 C135 C136 36.6(4) . . . . ?
C132 C131 C135 C140 35.7(4) . . . . ?
C130 C131 C135 C140 -145.5(3) . . . . ?
C140 C135 C136 C137 0.2(4) . . . . ?
C131 C135 C136 C137 178.2(3) . . . . ?
C135 C136 C137 C138 0.5(4) . . . . ?
C135 C136 C137 C37 -180.0(3) . . . . ?
C39 C37 C137 C138 -137.1(3) . . . . ?
C38 C37 C137 C138 -16.8(4) . . . . ?
C40 C37 C137 C138 102.5(3) . . . . ?
C39 C37 C137 C136 43.4(4) . . . . ?
C38 C37 C137 C136 163.7(3) . . . . ?
C40 C37 C137 C136 -77.0(4) . . . . ?
C136 C137 C138 C139 -0.6(4) . . . . ?
C37 C137 C138 C139 179.8(3) . . . . ?
C137 C138 C139 C140 0.1(4) . . . . ?
C137 C138 C139 C33 178.9(3) . . . . ?
C36 C33 C139 C140 -9.4(4) . . . . ?
C34 C33 C139 C140 111.4(3) . . . . ?
C35 C33 C139 C140 -128.1(3) . . . . ?
C36 C33 C139 C138 171.8(3) . . . . ?
C34 C33 C139 C138 -67.3(4) . . . . ?
C35 C33 C139 C138 53.1(4) . . . . ?
C138 C139 C140 C135 0.6(4) . . . . ?
C33 C139 C140 C135 -178.2(3) . . . . ?
C136 C135 C140 C139 -0.8(4) . . . . ?
C131 C135 C140 C139 -178.7(3) . . . . ?
C134 C133 C141 C146 36.3(4) . . . . ?
C132 C133 C141 C146 -142.5(3) . . . . ?
C134 C133 C141 C142 -144.0(3) . . . . ?
C132 C133 C141 C142 37.2(4) . . . . ?
C146 C141 C142 C143 -0.1(5) . . . . ?
C133 C141 C142 C143 -179.8(3) . . . . ?
C141 C142 C143 C144 -0.9(5) . . . . ?
C141 C142 C143 C29 179.5(3) . . . . ?
C30 C29 C143 C144 174.8(4) . . . . ?
C32 C29 C143 C144 -59.9(5) . . . . ?
C31 C29 C143 C144 57.2(4) . . . . ?
C30 C29 C143 C142 -5.6(6) . . . . ?
C32 C29 C143 C142 119.6(4) . . . . ?
C31 C29 C143 C142 -123.3(4) . . . . ?
C142 C143 C144 C145 0.3(5) . . . . ?
C29 C143 C144 C145 179.9(3) . . . . ?
C143 C144 C145 C146 1.3(5) . . . . ?
C143 C144 C145 C25 179.7(3) . . . . ?
C28 C25 C145 C144 12.4(5) . . . . ?
C26 C25 C145 C144 -108.5(4) . . . . ?
C27 C25 C145 C144 131.8(4) . . . . ?
C28 C25 C145 C146 -169.3(3) . . . . ?
C26 C25 C145 C146 69.8(4) . . . . ?
C27 C25 C145 C146 -49.8(4) . . . . ?
C142 C141 C146 C145 1.8(5) . . . . ?
C133 C141 C146 C145 -178.5(3) . . . . ?
C144 C145 C146 C141 -2.4(5) . . . . ?
C25 C145 C146 C141 179.2(3) . . . . ?
C128 C127 C147 C152 36.9(4) . . . . ?
C126 C127 C147 C152 -146.0(3) . . . . ?
C128 C127 C147 C148 -140.7(3) . . . . ?
C126 C127 C147 C148 36.5(4) . . . . ?
C152 C147 C148 C149 0.2(4) . . . . ?
C127 C147 C148 C149 177.8(3) . . . . ?
C147 C148 C149 C150 1.5(4) . . . . ?
C147 C148 C149 C153 -178.8(3) . . . . ?
C148 C149 C150 C151 -1.6(4) . . . . ?
C153 C149 C150 C151 178.8(3) . . . . ?
C149 C150 C151 C152 -0.1(4) . . . . ?
C149 C150 C151 C159 178.7(3) . . . . ?
C148 C147 C152 C151 -1.9(4) . . . . ?
C127 C147 C152 C151 -179.5(3) . . . . ?
C150 C151 C152 C147 1.9(4) . . . . ?
C159 C151 C152 C147 -177.0(3) . . . . ?
C148 C149 C153 C158 -140.2(3) . . . . ?
C150 C149 C153 C158 39.5(4) . . . . ?
C148 C149 C153 C154 39.6(4) . . . . ?
C150 C149 C153 C154 -140.7(3) . . . . ?
C158 C153 C154 C155 2.9(5) . . . . ?
C149 C153 C154 C155 -176.8(3) . . . . ?
C153 C154 C155 C156 -1.4(5) . . . . ?
C153 C154 C155 C13 178.0(3) . . . . ?
C14 C13 C155 C154 6.8(5) . . . . ?
C16 C13 C155 C154 128.1(3) . . . . ?
C15 C13 C155 C154 -112.3(4) . . . . ?
C14 C13 C155 C156 -173.8(3) . . . . ?
C16 C13 C155 C156 -52.5(4) . . . . ?
C15 C13 C155 C156 67.1(4) . . . . ?
C154 C155 C156 C157 -0.5(5) . . . . ?
C13 C155 C156 C157 -179.9(3) . . . . ?
C155 C156 C157 C158 0.8(5) . . . . ?
C155 C156 C157 C17 179.2(3) . . . . ?
C20 C17 C157 C156 119.9(4) . . . . ?
C18 C17 C157 C156 -119.0(4) . . . . ?
C19 C17 C157 C156 0.5(4) . . . . ?
C20 C17 C157 C158 -61.7(4) . . . . ?
C18 C17 C157 C158 59.4(4) . . . . ?
C19 C17 C157 C158 178.9(3) . . . . ?
C154 C153 C158 C157 -2.6(4) . . . . ?
C149 C153 C158 C157 177.2(3) . . . . ?
C156 C157 C158 C153 0.8(4) . . . . ?
C17 C157 C158 C153 -177.7(3) . . . . ?
C150 C151 C159 C160 -148.7(3) . . . . ?
C152 C151 C159 C160 30.1(4) . . . . ?
C150 C151 C159 C163 32.9(4) . . . . ?
C152 C151 C159 C163 -148.3(3) . . . . ?
C163 C159 C160 C161 3.3(5) . . . . ?
C151 C159 C160 C161 -175.2(3) . . . . ?
C159 C160 C161 C162 -3.0(5) . . . . ?
C159 C160 C161 C21 180.0(3) . . . . ?
C24 C21 C161 C160 -169.5(3) . . . . ?
C22 C21 C161 C160 69.6(4) . . . . ?
C23 C21 C161 C160 -49.8(4) . . . . ?
C24 C21 C161 C162 13.7(4) . . . . ?
C22 C21 C161 C162 -107.3(4) . . . . ?
C23 C21 C161 C162 133.4(3) . . . . ?
C160 C161 C162 C8B 9.1(7) . . . . ?
C21 C161 C162 C8B -174.0(5) . . . . ?
C160 C161 C162 C8A -6.6(6) . . . . ?
C21 C161 C162 C8A 170.2(4) . . . . ?
C160 C159 C163 C8A 6.8(6) . . . . ?
C151 C159 C163 C8A -174.8(5) . . . . ?
C160 C159 C163 C8B -8.9(6) . . . . ?
C151 C159 C163 C8B 169.5(5) . . . . ?
N1 C1 Ir1 C78 105.5(3) . . . . ?
N2 C1 Ir1 C78 -70.9(3) . . . . ?
N1 C1 Ir1 C79 66.5(3) . . . . ?
N2 C1 Ir1 C79 -109.9(3) . . . . ?
N1 C1 Ir1 C74 -1.3(5) . . . . ?
N2 C1 Ir1 C74 -177.8(3) . . . . ?
N1 C1 Ir1 C75 164.6(5) . . . . ?
N2 C1 Ir1 C75 -11.8(7) . . . . ?
N1 C1 Ir1 Cl1 -96.1(2) . . . . ?
N2 C1 Ir1 Cl1 87.5(2) . . . . ?
C79 C78 Ir1 C1 -89.2(2) . . . . ?
C77 C78 Ir1 C1 149.6(3) . . . . ?
C77 C78 Ir1 C79 -121.2(4) . . . . ?
C79 C78 Ir1 C74 70.2(2) . . . . ?
C77 C78 Ir1 C74 -51.1(3) . . . . ?
C79 C78 Ir1 C75 104.4(2) . . . . ?
C77 C78 Ir1 C75 -16.9(3) . . . . ?
C79 C78 Ir1 Cl1 172.6(2) . . . . ?
C77 C78 Ir1 Cl1 51.4(5) . . . . ?
C78 C79 Ir1 C1 91.2(2) . . . . ?
C80 C79 Ir1 C1 -148.2(3) . . . . ?
C80 C79 Ir1 C78 120.5(4) . . . . ?
C78 C79 Ir1 C74 -108.9(2) . . . . ?
C80 C79 Ir1 C74 11.7(3) . . . . ?
C78 C79 Ir1 C75 -73.3(2) . . . . ?
C80 C79 Ir1 C75 47.2(3) . . . . ?
C78 C79 Ir1 Cl1 -170.9(2) . . . . ?
C80 C79 Ir1 Cl1 -50.4(5) . . . . ?
C75 C74 Ir1 C1 173.8(3) . . . . ?
C73 C74 Ir1 C1 51.5(5) . . . . ?
C75 C74 Ir1 C78 67.7(3) . . . . ?
C73 C74 Ir1 C78 -54.6(3) . . . . ?
C75 C74 Ir1 C79 104.4(3) . . . . ?
C73 C74 Ir1 C79 -17.8(3) . . . . ?
C73 C74 Ir1 C75 -122.3(5) . . . . ?
C75 C74 Ir1 Cl1 -91.0(3) . . . . ?
C73 C74 Ir1 Cl1 146.7(3) . . . . ?
C74 C75 Ir1 C1 -171.5(4) . . . . ?
C76 C75 Ir1 C1 -53.0(8) . . . . ?
C74 C75 Ir1 C78 -111.2(3) . . . . ?
C76 C75 Ir1 C78 7.3(4) . . . . ?
C74 C75 Ir1 C79 -73.6(3) . . . . ?
C76 C75 Ir1 C79 44.8(4) . . . . ?
C76 C75 Ir1 C74 118.4(6) . . . . ?
C74 C75 Ir1 Cl1 89.0(3) . . . . ?
C76 C75 Ir1 Cl1 -152.6(4) . . . . ?
N2 C1 N1 C7 3.3(3) . . . . ?
Ir1 C1 N1 C7 -173.8(2) . . . . ?
N2 C1 N1 C81 176.6(2) . . . . ?
Ir1 C1 N1 C81 -0.5(4) . . . . ?
C6 C7 N1 C1 179.3(3) . . . . ?
C2 C7 N1 C1 -1.7(3) . . . . ?
C6 C7 N1 C81 6.3(5) . . . . ?
C2 C7 N1 C81 -174.7(3) . . . . ?
C86 C81 N1 C1 58.5(4) . . . . ?
C82 C81 N1 C1 -117.4(3) . . . . ?
C86 C81 N1 C7 -129.2(3) . . . . ?
C82 C81 N1 C7 54.9(4) . . . . ?
N1 C1 N2 C2 -3.6(3) . . . . ?
Ir1 C1 N2 C2 173.5(2) . . . . ?
N1 C1 N2 C123 -170.2(2) . . . . ?
Ir1 C1 N2 C123 6.9(4) . . . . ?
C3 C2 N2 C1 -178.3(3) . . . . ?
C7 C2 N2 C1 2.5(3) . . . . ?
C3 C2 N2 C123 -12.3(5) . . . . ?
C7 C2 N2 C123 168.5(3) . . . . ?
C128 C123 N2 C1 109.5(3) . . . . ?
C124 C123 N2 C1 -64.9(4) . . . . ?
C128 C123 N2 C2 -55.0(4) . . . . ?
C124 C123 N2 C2 130.6(3) . . . . ?
C164 C165 O1 C166 176.9(4) . . . . ?
C167 C166 O1 C165 174.9(5) . . . . ?
C171 C170 O2 C169 175.4(6) . . . . ?
C168 C169 O2 C170 175.7(7) . . . . ?
C159 C163 C8A C162 -15.6(8) . . . . ?
C8B C163 C8A C162 67(2) . . . . ?
C159 C163 C8A C9A 173.3(5) . . . . ?
C8B C163 C8A C9A -105(2) . . . . ?
C8B C162 C8A C163 -87(2) . . . . ?
C161 C162 C8A C163 15.7(8) . . . . ?
C8B C162 C8A C9A 84(2) . . . . ?
C161 C162 C8A C9A -173.4(5) . . . . ?
C163 C8A C9A C11A -64.8(8) . . . . ?
C162 C8A C9A C11A 124.6(7) . . . . ?
C163 C8A C9A C12A 170.2(7) . . . . ?
C162 C8A C9A C12A -0.3(9) . . . . ?
C163 C8A C9A C10A 51.9(8) . . . . ?
C162 C8A C9A C10A -118.6(7) . . . . ?
C161 C162 C8B C163 -14.7(9) . . . . ?
C8A C162 C8B C163 71(2) . . . . ?
C161 C162 C8B C9B 178.4(5) . . . . ?
C8A C162 C8B C9B -96(2) . . . . ?
C8A C163 C8B C162 -92(2) . . . . ?
C159 C163 C8B C162 14.4(9) . . . . ?
C8A C163 C8B C9B 75(2) . . . . ?
C159 C163 C8B C9B -178.9(6) . . . . ?
C162 C8B C9B C11B 171.0(8) . . . . ?
C163 C8B C9B C11B 4.7(10) . . . . ?
C162 C8B C9B C12B -67.4(9) . . . . ?
C163 C8B C9B C12B 126.3(8) . . . . ?
C162 C8B C9B C10B 48.7(10) . . . . ?
C163 C8B C9B C10B -117.6(8) . . . . ?
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 -0.500 0.000 0.500 1209.3 71.4
2 0.123 0.234 0.823 26.7 0.2
3 0.399 0.765 0.960 65.7 2.7
4 0.359 0.416 0.122 22.6 0.8
5 0.601 0.235 1.039 65.7 3.1
6 0.641 0.584 0.878 22.7 -0.1
7 0.876 0.765 0.177 26.7 0.7
