#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/24/4082485.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_4082485
loop_
_publ_author_name
'Watanabe, Takahito'
'Itoh, Masato F.'
'Komuro, Takashi'
'Okada, Hiroshi'
'Sakai, Takeshi'
'Ono, Yoshihiro'
'Kawachi, Kazuhiko'
'Kasama, Yasuhiko'
'Tobita, Hiromi'
_publ_section_title
;
 Iridium and Platinum Complexes of Li+@C60
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              608
_journal_paper_doi               10.1021/om4008899
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety
'(C97 H30 Cl Ir Li O P2), 1 (C H Cl3), 1.25(C6 H6), 0.25(C6 H4 Cl2), (F6 P)'
_chemical_formula_sum            'C107 H39.5 Cl4.5 F6 Ir Li O P3'
_chemical_formula_weight         1906.46
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                115.1103(13)
_cell_angle_beta                 90.2211(14)
_cell_angle_gamma                98.3385(17)
_cell_formula_units_Z            2
_cell_length_a                   13.8737(4)
_cell_length_b                   16.1595(5)
_cell_length_c                   17.8143(5)
_cell_measurement_reflns_used    14803
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.4
_cell_volume                     3568.60(19)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver.1.11 '
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      140(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34855
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    2.185
_exptl_absorpt_correction_T_max  0.8446
_exptl_absorpt_correction_T_min  0.5602
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Higashi, 1999)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1890
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.792
_refine_diff_density_min         -1.304
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.210
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1107
_refine_ls_number_reflns         16213
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0582P)²+9.3943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                14439
_reflns_number_total             16213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om4008899_si_002.cif
_cod_data_source_block           '[(Li@C60)IrCl(CO)(PPh3)2](PF6)'
_cod_original_cell_volume        3568.60(18)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C107 H39.50 Cl4.50 F6 Ir Li O P3'
_cod_database_code               4082485
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 0.372252(13) 0.117600(12) 0.293333(11) 0.01361(6) Uani 1 1 d . . .
Cl1 Cl 0.40414(14) 0.14485(14) 0.17322(16) 0.0191(11) Uani 0.662(18) 1 d P A 1
Cl2 Cl 0.3495(3) 0.0926(3) 0.4168(4) 0.026(2) Uani 0.338(18) 1 d P A 2
P1 P 0.20428(9) 0.07731(8) 0.24329(8) 0.0186(2) Uani 1 1 d . A .
P2 P 0.41989(9) 0.27730(8) 0.38649(8) 0.0190(2) Uani 1 1 d . A .
C1 C 0.3470(6) 0.0990(6) 0.3866(8) 0.019(2) Uiso 0.662(18) 1 d P A 1
O1 O 0.3368(6) 0.0874(5) 0.4448(6) 0.0253(18) Uiso 0.662(18) 1 d P A 1
C2 C 0.3958(12) 0.1430(11) 0.2023(15) 0.014(4) Uiso 0.338(18) 1 d P A 2
O2 O 0.4098(10) 0.1582(11) 0.1491(13) 0.030(4) Uiso 0.338(18) 1 d P A 2
C3 C 0.4211(3) -0.0147(3) 0.2315(3) 0.0159(8) Uani 1 1 d . A .
C4 C 0.5061(3) 0.0603(3) 0.2819(3) 0.0167(9) Uani 1 1 d . A .
Li1 Li 0.5564(9) -0.0803(10) 0.2183(9) 0.053(3) Uani 1 1 d . . .
C5 C 0.5887(3) 0.0784(3) 0.2343(3) 0.0195(9) Uani 1 1 d . A .
C6 C 0.5858(4) 0.0374(3) 0.1487(3) 0.0205(9) Uani 1 1 d . A .
C7 C 0.5037(4) -0.0352(4) 0.1001(3) 0.0221(10) Uani 1 1 d . A .
C8 C 0.4293(3) -0.0631(3) 0.1395(3) 0.0183(9) Uani 1 1 d . A .
C9 C 0.3918(3) -0.1608(3) 0.1101(3) 0.0220(10) Uani 1 1 d . A .
C10 C 0.3702(3) -0.1785(3) 0.1810(3) 0.0214(10) Uani 1 1 d . A .
C11 C 0.3946(3) -0.0932(3) 0.2550(3) 0.0193(9) Uani 1 1 d . A .
C12 C 0.4371(4) -0.0936(4) 0.3256(3) 0.0221(10) Uani 1 1 d . A .
C13 C 0.5188(4) -0.0215(4) 0.3740(3) 0.0230(10) Uani 1 1 d . A .
C14 C 0.5553(4) 0.0478(3) 0.3504(3) 0.0201(9) Uani 1 1 d . A .
C15 C 0.6594(4) 0.0744(4) 0.3530(3) 0.0250(10) Uani 1 1 d . . .
C16 C 0.6805(4) 0.0933(3) 0.2813(3) 0.0250(10) Uani 1 1 d . A .
C17 C 0.7654(4) 0.0705(4) 0.2409(4) 0.0306(12) Uani 1 1 d . . .
C18 C 0.7626(4) 0.0298(4) 0.1526(4) 0.0294(12) Uani 1 1 d . A .
C19 C 0.6739(4) 0.0121(4) 0.1061(3) 0.0267(11) Uani 1 1 d . . .
C20 C 0.6470(4) -0.0735(4) 0.0331(3) 0.0276(11) Uani 1 1 d . A .
C21 C 0.5424(4) -0.1034(4) 0.0281(3) 0.0249(10) Uani 1 1 d . . .
C22 C 0.5042(4) -0.1969(4) -0.0008(3) 0.0251(11) Uani 1 1 d . A .
C23 C 0.4275(4) -0.2266(4) 0.0406(3) 0.0248(11) Uani 1 1 d . . .
C24 C 0.4445(4) -0.3135(4) 0.0402(3) 0.0275(11) Uani 1 1 d . A .
C25 C 0.4238(4) -0.3308(4) 0.1086(4) 0.0284(11) Uani 1 1 d . . .
C26 C 0.3859(4) -0.2628(3) 0.1813(4) 0.0262(11) Uani 1 1 d . A .
C27 C 0.4290(4) -0.2625(4) 0.2548(4) 0.0291(12) Uani 1 1 d . . .
C28 C 0.4551(4) -0.1794(4) 0.3258(3) 0.0274(11) Uani 1 1 d . A .
C29 C 0.5452(5) -0.1620(4) 0.3734(3) 0.0346(13) Uani 1 1 d . . .
C30 C 0.5859(4) -0.0642(4) 0.4037(3) 0.0286(11) Uani 1 1 d . A .
C31 C 0.6862(4) -0.0366(4) 0.4079(3) 0.0329(13) Uani 1 1 d . . .
C32 C 0.7235(4) 0.0344(4) 0.3813(3) 0.0327(13) Uani 1 1 d . A .
C33 C 0.8112(4) 0.0110(4) 0.3392(4) 0.0374(14) Uani 1 1 d . . .
C34 C 0.8323(4) 0.0282(4) 0.2710(4) 0.0360(14) Uani 1 1 d . A .
C35 C 0.8701(4) -0.0403(4) 0.1990(4) 0.0357(14) Uani 1 1 d . . .
C36 C 0.8274(4) -0.0387(4) 0.1262(4) 0.0319(12) Uani 1 1 d . A .
C37 C 0.8005(4) -0.1216(4) 0.0545(4) 0.0318(12) Uani 1 1 d . . .
C38 C 0.7097(4) -0.1390(4) 0.0068(3) 0.0283(11) Uani 1 1 d . A .
C39 C 0.6697(4) -0.2371(4) -0.0231(3) 0.0274(11) Uani 1 1 d . . .
C40 C 0.5701(4) -0.2652(4) -0.0273(3) 0.0284(11) Uani 1 1 d . A .
C41 C 0.5321(4) -0.3371(4) -0.0014(3) 0.0290(11) Uani 1 1 d . . .
C42 C 0.5967(4) -0.3776(4) 0.0267(3) 0.0280(11) Uani 1 1 d . A .
C43 C 0.5749(4) -0.3970(3) 0.0980(4) 0.0289(11) Uani 1 1 d . . .
C44 C 0.4905(4) -0.3735(3) 0.1387(4) 0.0287(11) Uani 1 1 d . A .
C45 C 0.4944(4) -0.3315(4) 0.2292(4) 0.0318(13) Uani 1 1 d . A .
C46 C 0.5813(5) -0.3138(4) 0.2751(4) 0.0338(13) Uani 1 1 d . . .
C47 C 0.6085(5) -0.2273(5) 0.3492(4) 0.0360(14) Uani 1 1 d . A .
C48 C 0.7132(5) -0.1984(5) 0.3531(4) 0.0396(15) Uani 1 1 d . . .
C49 C 0.7515(5) -0.1054(5) 0.3817(4) 0.0393(15) Uani 1 1 d . A .
C50 C 0.8285(4) -0.0761(5) 0.3397(4) 0.0375(14) Uani 1 1 d . A .
C51 C 0.8649(4) -0.1415(5) 0.2712(4) 0.0374(14) Uani 1 1 d . . .
C52 C 0.8859(4) -0.1234(5) 0.1988(4) 0.0362(14) Uani 1 1 d . A .
C53 C 0.8597(4) -0.2085(4) 0.1249(4) 0.0344(13) Uani 1 1 d . . .
C54 C 0.8183(4) -0.2081(4) 0.0546(4) 0.0321(12) Uani 1 1 d . A .
C55 C 0.7370(4) -0.2794(4) 0.0064(3) 0.0293(11) Uani 1 1 d . A .
C56 C 0.7006(4) -0.3484(4) 0.0315(3) 0.0284(11) Uani 1 1 d . . .
C57 C 0.7436(4) -0.3491(4) 0.1047(4) 0.0310(12) Uani 1 1 d . A .
C58 C 0.6666(4) -0.3782(4) 0.1467(4) 0.0299(12) Uani 1 1 d . A .
C59 C 0.6696(5) -0.3376(4) 0.2338(4) 0.0337(13) Uani 1 1 d . A .
C60 C 0.7507(5) -0.2671(5) 0.2806(4) 0.0356(13) Uani 1 1 d . A .
C61 C 0.8251(4) -0.2386(5) 0.2413(4) 0.0358(14) Uani 1 1 d . A .
C62 C 0.8215(4) -0.2811(4) 0.1510(4) 0.0312(12) Uani 1 1 d . A .
C63 C 0.5459(4) 0.2966(3) 0.4277(3) 0.0239(10) Uani 1 1 d . . .
C64 C 0.5644(4) 0.2596(4) 0.4837(3) 0.0266(11) Uani 1 1 d . A .
H1 H 0.5114 0.2287 0.5006 0.032 Uiso 1 1 calc R . .
C65 C 0.6588(4) 0.2674(4) 0.5150(4) 0.0312(12) Uani 1 1 d . . .
H2 H 0.6700 0.2417 0.5527 0.037 Uiso 1 1 calc R A .
C66 C 0.7363(4) 0.3125(4) 0.4911(4) 0.0325(12) Uani 1 1 d . A .
H3 H 0.8010 0.3178 0.5122 0.039 Uiso 1 1 calc R . .
C67 C 0.7197(5) 0.3502(5) 0.4362(4) 0.0398(14) Uani 1 1 d . . .
H4 H 0.7729 0.3817 0.4202 0.048 Uiso 1 1 calc R A .
C68 C 0.6251(4) 0.3420(4) 0.4045(4) 0.0303(12) Uani 1 1 d . A .
H5 H 0.6144 0.3676 0.3666 0.036 Uiso 1 1 calc R . .
C69 C 0.3551(4) 0.3210(3) 0.4806(3) 0.0205(9) Uani 1 1 d . . .
C70 C 0.2589(4) 0.2818(3) 0.4802(3) 0.0216(10) Uani 1 1 d . A .
H6 H 0.2297 0.2285 0.4325 0.026 Uiso 1 1 calc R . .
C71 C 0.2048(4) 0.3199(4) 0.5490(3) 0.0258(10) Uani 1 1 d . . .
H7 H 0.1392 0.2925 0.5483 0.031 Uiso 1 1 calc R A .
C72 C 0.2470(4) 0.3980(4) 0.6184(3) 0.0252(10) Uani 1 1 d . A .
H8 H 0.2102 0.4247 0.6651 0.030 Uiso 1 1 calc R . .
C73 C 0.3428(4) 0.4369(4) 0.6193(3) 0.0270(11) Uani 1 1 d . . .
H9 H 0.3717 0.4903 0.6671 0.032 Uiso 1 1 calc R A .
C74 C 0.3975(4) 0.3988(4) 0.5511(3) 0.0261(11) Uani 1 1 d . A .
H10 H 0.4635 0.4257 0.5526 0.031 Uiso 1 1 calc R . .
C75 C 0.4106(4) 0.3624(3) 0.3457(3) 0.0237(10) Uani 1 1 d . . .
C76 C 0.3476(4) 0.4271(4) 0.3779(3) 0.0292(11) Uani 1 1 d . A .
H11 H 0.3115 0.4290 0.4237 0.035 Uiso 1 1 calc R . .
C77 C 0.3371(5) 0.4886(4) 0.3440(4) 0.0398(15) Uani 1 1 d . . .
H12 H 0.2938 0.5322 0.3661 0.048 Uiso 1 1 calc R A .
C78 C 0.3905(5) 0.4859(4) 0.2777(4) 0.0429(16) Uani 1 1 d . A .
H13 H 0.3839 0.5283 0.2547 0.051 Uiso 1 1 calc R . .
C79 C 0.4526(5) 0.4232(5) 0.2447(4) 0.0415(16) Uani 1 1 d . . .
H14 H 0.4883 0.4223 0.1990 0.050 Uiso 1 1 calc R A .
C80 C 0.4638(4) 0.3605(4) 0.2776(3) 0.0292(12) Uani 1 1 d . A .
H15 H 0.5069 0.3168 0.2544 0.035 Uiso 1 1 calc R . .
C81 C 0.1809(3) -0.0398(3) 0.1594(3) 0.0188(9) Uani 1 1 d . . .
C82 C 0.1323(4) -0.1165(3) 0.1687(3) 0.0237(10) Uani 1 1 d . A .
H16 H 0.1090 -0.1096 0.2208 0.028 Uiso 1 1 calc R . .
C83 C 0.1183(4) -0.2035(4) 0.1008(4) 0.0273(11) Uani 1 1 d . . .
H17 H 0.0863 -0.2560 0.1073 0.033 Uiso 1 1 calc R A .
C84 C 0.1503(4) -0.2143(4) 0.0243(3) 0.0259(11) Uani 1 1 d . A .
H18 H 0.1390 -0.2735 -0.0217 0.031 Uiso 1 1 calc R . .
C85 C 0.1994(4) -0.1380(4) 0.0149(3) 0.0250(10) Uani 1 1 d . . .
H19 H 0.2220 -0.1454 -0.0375 0.030 Uiso 1 1 calc R A .
C86 C 0.2152(4) -0.0517(4) 0.0818(3) 0.0222(10) Uani 1 1 d . A .
H20 H 0.2494 -0.0001 0.0753 0.027 Uiso 1 1 calc R . .
C87 C 0.1205(4) 0.0819(4) 0.3227(3) 0.0267(11) Uani 1 1 d . . .
C88 C 0.1282(4) 0.0291(4) 0.3670(4) 0.0353(13) Uani 1 1 d . A .
H21 H 0.1688 -0.0173 0.3490 0.042 Uiso 1 1 calc R . .
C89 C 0.0769(6) 0.0444(5) 0.4370(4) 0.0505(19) Uani 1 1 d . . .
H22 H 0.0825 0.0086 0.4669 0.061 Uiso 1 1 calc R A .
C90 C 0.0173(6) 0.1119(6) 0.4634(4) 0.060(2) Uani 1 1 d . A .
H23 H -0.0168 0.1229 0.5120 0.072 Uiso 1 1 calc R . .
C91 C 0.0073(4) 0.1626(5) 0.4198(4) 0.0478(19) Uani 1 1 d . . .
H24 H -0.0344 0.2081 0.4379 0.057 Uiso 1 1 calc R A .
C92 C 0.0579(4) 0.1481(4) 0.3489(4) 0.0356(13) Uani 1 1 d . A .
H25 H 0.0500 0.1830 0.3184 0.043 Uiso 1 1 calc R . .
C93 C 0.1544(4) 0.1426(3) 0.1947(3) 0.0226(10) Uani 1 1 d . . .
C94 C 0.1940(4) 0.2337(4) 0.2138(4) 0.0320(12) Uani 1 1 d . A .
H26 H 0.2519 0.2620 0.2496 0.038 Uiso 1 1 calc R . .
C95 C 0.1491(4) 0.2834(4) 0.1807(4) 0.0381(14) Uani 1 1 d . . .
H27 H 0.1756 0.3462 0.1951 0.046 Uiso 1 1 calc R A .
C96 C 0.0666(5) 0.2424(5) 0.1273(4) 0.0392(14) Uani 1 1 d . A .
H28 H 0.0368 0.2765 0.1042 0.047 Uiso 1 1 calc R . .
C97 C 0.0272(4) 0.1516(4) 0.1074(4) 0.0347(13) Uani 1 1 d . . .
H29 H -0.0301 0.1234 0.0708 0.042 Uiso 1 1 calc R A .
C98 C 0.0706(4) 0.1014(4) 0.1405(3) 0.0286(11) Uani 1 1 d . A .
H30 H 0.0434 0.0387 0.1263 0.034 Uiso 1 1 calc R . .
P3 P 0.09051(16) 0.72384(14) 0.31686(12) 0.0481(5) Uani 1 1 d . . .
F1 F 0.1823(4) 0.7375(5) 0.2709(5) 0.106(2) Uani 1 1 d . . .
F2 F -0.0097(5) 0.7060(4) 0.3560(4) 0.096(2) Uani 1 1 d . . .
F3 F 0.1413(6) 0.7725(7) 0.4059(4) 0.135(3) Uani 1 1 d . . .
F4 F 0.0337(5) 0.6725(5) 0.2282(4) 0.111(2) Uani 1 1 d . . .
F5 F 0.0592(4) 0.8166(3) 0.3251(3) 0.0655(13) Uani 1 1 d . . .
F6 F 0.1161(8) 0.6282(5) 0.3075(5) 0.155(4) Uani 1 1 d . . .
C99 C 0.1378(5) 0.5236(4) 0.0933(4) 0.0373(13) Uani 1 1 d . . .
H31 H 0.0999 0.5702 0.1323 0.045 Uiso 1 1 calc R . .
Cl3 Cl 0.23011(14) 0.50689(12) 0.15120(10) 0.0470(4) Uani 1 1 d . . .
Cl4 Cl 0.19042(11) 0.56561(11) 0.02402(11) 0.0401(3) Uani 1 1 d . . .
Cl5 Cl 0.05728(12) 0.41854(12) 0.03739(13) 0.0485(4) Uani 1 1 d . . .
C100 C 0.0057(6) 0.4401(7) 0.5374(7) 0.072(3) Uani 1 1 d . . .
H32 H 0.0108 0.3993 0.5625 0.087 Uiso 1 1 calc R . .
C101 C 0.0552(7) 0.4323(7) 0.4687(8) 0.078(3) Uani 1 1 d . . .
H33 H 0.0937 0.3845 0.4456 0.094 Uiso 1 1 calc R . .
C102 C 0.0507(7) 0.4928(8) 0.4315(8) 0.081(3) Uani 1 1 d . . .
H34 H 0.0870 0.4867 0.3848 0.097 Uiso 1 1 calc R . .
C103 C 0.7394(8) 0.4044(7) 0.1528(7) 0.047(2) Uiso 0.75 1 d P B 1
H35 H 0.6980 0.4223 0.1217 0.057 Uiso 0.75 1 calc PR B 1
C104 C 0.8261(7) 0.4531(6) 0.1775(6) 0.0400(19) Uiso 0.75 1 d P B 1
H36 H 0.8466 0.5053 0.1665 0.048 Uiso 0.75 1 calc PR B 1
C105 C 0.8888(8) 0.4243(7) 0.2218(7) 0.050(2) Uiso 0.75 1 d P B 1
H37 H 0.9530 0.4575 0.2412 0.060 Uiso 0.75 1 calc PR B 1
C106 C 0.8570(7) 0.3498(7) 0.2363(6) 0.047(2) Uiso 0.75 1 d P B 1
H38 H 0.9003 0.3295 0.2640 0.056 Uiso 0.75 1 calc PR B 1
C107 C 0.7650(9) 0.3036(10) 0.2122(8) 0.050(3) Uiso 0.75 1 d P B 1
H39 H 0.7433 0.2535 0.2258 0.060 Uiso 0.75 1 calc PR B 1
C108 C 0.7014(7) 0.3283(7) 0.1677(6) 0.046(2) Uiso 0.75 1 d P B 1
H40 H 0.6369 0.2958 0.1489 0.055 Uiso 0.75 1 calc PR B 1
Cl6 Cl 0.6994(10) 0.4189(9) 0.1430(8) 0.089(3) Uiso 0.25 1 d P C 2
Cl7 Cl 0.6732(7) 0.2515(6) 0.1805(6) 0.062(2) Uiso 0.25 1 d P C 2
C109 C 0.7884(17) 0.391(2) 0.184(2) 0.094(14) Uiso 0.25 1 d PG C 2
C110 C 0.8761(18) 0.4522(16) 0.2052(16) 0.048(7) Uiso 0.25 1 d PG C 2
H41 H 0.8840 0.5027 0.1904 0.057 Uiso 0.25 1 calc PR C 2
C111 C 0.9523(16) 0.4395(18) 0.2480(17) 0.073(10) Uiso 0.25 1 d PG C 2
H42 H 1.0123 0.4813 0.2626 0.088 Uiso 0.25 1 calc PR C 2
C112 C 0.941(2) 0.366(2) 0.2696(19) 0.099(15) Uiso 0.25 1 d PG C 2
H43 H 0.9928 0.3570 0.2989 0.119 Uiso 0.25 1 calc PR C 2
C113 C 0.853(3) 0.3045(19) 0.248(2) 0.099(15) Uiso 0.25 1 d PG C 2
H44 H 0.8450 0.2541 0.2631 0.118 Uiso 0.25 1 calc PR C 2
C114 C 0.777(2) 0.317(2) 0.205(2) 0.10(3) Uiso 0.25 1 d PG 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'
H H 0.0000 0.0000 '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'
O O 0.0106 0.0060 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
C1 Ir1 C2 176.8(6) .
C1 Ir1 C3 92.1(3) .
C2 Ir1 C3 91.2(5) .
C1 Ir1 C4 90.9(3) .
C2 Ir1 C4 91.4(5) .
C3 Ir1 C4 41.22(16) .
C1 Ir1 P1 93.2(3) .
C2 Ir1 P1 86.3(5) .
C3 Ir1 P1 101.00(12) .
C4 Ir1 P1 142.16(12) .
C1 Ir1 P2 86.1(3) .
C2 Ir1 P2 91.2(5) .
C3 Ir1 P2 145.09(12) .
C4 Ir1 P2 103.89(13) .
P1 Ir1 P2 113.91(4) .
C1 Ir1 Cl1 178.8(3) .
C2 Ir1 Cl1 2.1(5) .
C3 Ir1 Cl1 89.09(13) .
C4 Ir1 Cl1 89.98(13) .
P1 Ir1 Cl1 86.60(6) .
P2 Ir1 Cl1 92.95(6) .
C1 Ir1 Cl2 3.5(3) .
C2 Ir1 Cl2 176.4(5) .
C3 Ir1 Cl2 90.37(15) .
C4 Ir1 Cl2 87.58(16) .
P1 Ir1 Cl2 96.53(11) .
P2 Ir1 Cl2 85.73(10) .
Cl1 Ir1 Cl2 176.87(12) .
C87 P1 C93 103.3(2) .
C87 P1 C81 107.8(2) .
C93 P1 C81 101.3(2) .
C87 P1 Ir1 113.66(18) .
C93 P1 Ir1 119.41(17) .
C81 P1 Ir1 110.20(15) .
C69 P2 C63 102.4(2) .
C69 P2 C75 102.2(2) .
C63 P2 C75 107.5(2) .
C69 P2 Ir1 116.58(17) .
C63 P2 Ir1 109.50(16) .
C75 P2 Ir1 117.33(17) .
O1 C1 Ir1 176.1(8) .
O2 C2 Ir1 180(2) .
C11 C3 C8 102.9(4) .
C11 C3 C4 117.3(4) .
C8 C3 C4 116.6(4) .
C11 C3 Ir1 123.8(3) .
C8 C3 Ir1 124.2(3) .
C4 C3 Ir1 69.5(2) .
C11 C3 Li1 74.4(4) .
C8 C3 Li1 75.3(4) .
C4 C3 Li1 71.5(4) .
Ir1 C3 Li1 141.0(4) .
C14 C4 C5 103.8(4) .
C14 C4 C3 116.4(4) .
C5 C4 C3 116.5(4) .
C14 C4 Ir1 123.9(3) .
C5 C4 Ir1 123.8(3) .
C3 C4 Ir1 69.2(2) .
C14 C4 Li1 75.1(4) .
C5 C4 Li1 76.9(4) .
C3 C4 Li1 69.2(4) .
Ir1 C4 Li1 138.5(4) .
C3 Li1 C4 39.2(3) .
C3 Li1 C11 37.9(2) .
C4 Li1 C11 67.7(4) .
C3 Li1 C8 37.8(2) .
C4 Li1 C8 67.1(4) .
C11 Li1 C8 59.6(3) .
C3 Li1 C14 67.1(4) .
C4 Li1 C14 37.3(3) .
C11 Li1 C14 74.8(4) .
C8 Li1 C14 102.2(5) .
C3 Li1 C5 66.4(4) .
C4 Li1 C5 36.9(3) .
C11 Li1 C5 102.1(5) .
C8 Li1 C5 73.3(4) .
C14 Li1 C5 58.5(4) .
C3 Li1 C12 62.4(3) .
C4 Li1 C12 74.0(4) .
C11 Li1 C12 32.2(2) .
C8 Li1 C12 91.5(4) .
C14 Li1 C12 59.6(4) .
C5 Li1 C12 110.2(5) .
C3 Li1 C13 73.6(4) .
C4 Li1 C13 61.8(4) .
C11 Li1 C13 59.7(4) .
C8 Li1 C13 110.8(5) .
C14 Li1 C13 31.9(2) .
C5 Li1 C13 90.1(5) .
C12 Li1 C13 32.7(2) .
C3 Li1 C7 61.6(3) .
C4 Li1 C7 72.9(4) .
C11 Li1 C7 90.7(4) .
C8 Li1 C7 31.4(2) .
C14 Li1 C7 109.4(5) .
C5 Li1 C7 58.2(3) .
C12 Li1 C7 121.9(5) .
C13 Li1 C7 132.3(5) .
C3 Li1 C6 72.8(4) .
C4 Li1 C6 60.9(4) .
C11 Li1 C6 110.0(5) .
C8 Li1 C6 58.6(3) .
C14 Li1 C6 89.3(5) .
C5 Li1 C6 31.0(2) .
C12 Li1 C6 132.4(5) .
C13 Li1 C6 120.3(5) .
C7 Li1 C6 32.2(2) .
C3 Li1 C10 56.3(3) .
C4 Li1 C10 94.1(4) .
C11 Li1 C10 31.6(2) .
C8 Li1 C10 53.6(3) .
C14 Li1 C10 106.3(5) .
C5 Li1 C10 121.0(5) .
C12 Li1 C10 54.5(3) .
C13 Li1 C10 86.8(4) .
C7 Li1 C10 82.0(4) .
C6 Li1 C10 112.1(5) .
C3 Li1 C9 56.4(3) .
C4 Li1 C9 94.0(4) .
C11 Li1 C9 53.8(3) .
C8 Li1 C9 31.7(2) .
C14 Li1 C9 122.1(5) .
C5 Li1 C9 104.8(5) .
C12 Li1 C9 83.0(4) .
C13 Li1 C9 113.4(5) .
C7 Li1 C9 53.8(3) .
C6 Li1 C9 85.7(4) .
C10 Li1 C9 30.2(2) .
C6 C5 C16 118.8(5) .
C6 C5 C4 123.0(4) .
C16 C5 C4 109.1(4) .
C6 C5 Li1 84.0(4) .
C16 C5 Li1 90.0(4) .
C4 C5 Li1 66.3(4) .
C5 C6 C19 120.6(5) .
C5 C6 C7 120.1(4) .
C19 C6 C7 107.5(4) .
C5 C6 Li1 65.0(4) .
C19 C6 Li1 101.2(4) .
C7 C6 Li1 72.8(4) .
C8 C7 C21 120.2(5) .
C8 C7 C6 120.5(4) .
C21 C7 C6 107.7(4) .
C8 C7 Li1 63.5(4) .
C21 C7 Li1 101.1(4) .
C6 C7 Li1 75.0(4) .
C7 C8 C9 119.4(4) .
C7 C8 C3 122.6(4) .
C9 C8 C3 109.6(4) .
C7 C8 Li1 85.1(4) .
C9 C8 Li1 89.1(4) .
C3 C8 Li1 66.9(4) .
C23 C9 C10 120.5(5) .
C23 C9 C8 120.9(5) .
C10 C9 C8 107.9(4) .
C23 C9 Li1 102.3(4) .
C10 C9 Li1 74.5(4) .
C8 C9 Li1 59.2(4) .
C26 C10 C9 119.9(5) .
C26 C10 C11 119.9(5) .
C9 C10 C11 108.8(4) .
C26 C10 Li1 101.2(4) .
C9 C10 Li1 75.3(4) .
C11 C10 Li1 58.7(4) .
C12 C11 C10 119.9(4) .
C12 C11 C3 122.2(4) .
C10 C11 C3 109.5(4) .
C12 C11 Li1 83.7(4) .
C10 C11 Li1 89.7(4) .
C3 C11 Li1 67.7(4) .
C11 C12 C28 120.5(5) .
C11 C12 C13 120.0(4) .
C28 C12 C13 107.5(4) .
C11 C12 Li1 64.1(4) .
C28 C12 Li1 100.6(4) .
C13 C12 Li1 74.2(4) .
C14 C13 C30 119.7(5) .
C14 C13 C12 121.0(4) .
C30 C13 C12 107.8(5) .
C14 C13 Li1 65.4(4) .
C30 C13 Li1 101.3(4) .
C12 C13 Li1 73.1(4) .
C13 C14 C15 119.5(4) .
C13 C14 C4 122.2(4) .
C15 C14 C4 109.8(4) .
C13 C14 Li1 82.7(5) .
C15 C14 Li1 91.0(4) .
C4 C14 Li1 67.6(4) .
C32 C15 C14 121.1(5) .
C32 C15 C16 120.0(5) .
C14 C15 C16 108.0(4) .
C17 C16 C5 120.8(5) .
C17 C16 C15 120.0(5) .
C5 C16 C15 108.2(4) .
C16 C17 C18 120.3(5) .
C16 C17 C34 119.6(6) .
C18 C17 C34 108.2(5) .
C19 C18 C17 119.7(5) .
C19 C18 C36 119.6(5) .
C17 C18 C36 108.3(5) .
C18 C19 C20 120.3(5) .
C18 C19 C6 119.8(5) .
C20 C19 C6 108.2(5) .
C38 C20 C19 120.3(5) .
C38 C20 C21 119.9(5) .
C19 C20 C21 109.0(5) .
C22 C21 C20 120.5(5) .
C22 C21 C7 119.9(5) .
C20 C21 C7 107.6(5) .
C21 C22 C23 120.3(5) .
C21 C22 C40 119.5(5) .
C23 C22 C40 108.1(5) .
C9 C23 C22 119.3(5) .
C9 C23 C24 120.1(5) .
C22 C23 C24 108.3(5) .
C25 C24 C41 120.4(5) .
C25 C24 C23 119.5(5) .
C41 C24 C23 108.1(5) .
C24 C25 C44 120.0(5) .
C24 C25 C26 120.8(5) .
C44 C25 C26 107.2(5) .
C10 C26 C27 119.7(5) .
C10 C26 C25 119.1(5) .
C27 C26 C25 108.9(5) .
C28 C27 C26 120.3(5) .
C28 C27 C45 119.6(5) .
C26 C27 C45 108.1(5) .
C27 C28 C29 120.2(5) .
C27 C28 C12 119.7(5) .
C29 C28 C12 108.7(5) .
C47 C29 C28 120.7(6) .
C47 C29 C30 119.1(6) .
C28 C29 C30 108.5(5) .
C31 C30 C13 120.4(5) .
C31 C30 C29 120.3(5) .
C13 C30 C29 107.4(5) .
C30 C31 C32 119.4(5) .
C30 C31 C49 120.2(6) .
C32 C31 C49 107.8(6) .
C15 C32 C33 119.7(6) .
C15 C32 C31 119.9(5) .
C33 C32 C31 108.7(5) .
C34 C33 C32 121.1(5) .
C34 C33 C50 119.8(6) .
C32 C33 C50 107.4(6) .
C33 C34 C17 119.6(5) .
C33 C34 C35 120.4(6) .
C17 C34 C35 107.7(6) .
C52 C35 C36 120.5(6) .
C52 C35 C34 120.0(6) .
C36 C35 C34 107.6(5) .
C37 C36 C35 119.9(5) .
C37 C36 C18 119.4(5) .
C35 C36 C18 108.2(5) .
C36 C37 C38 120.6(5) .
C36 C37 C54 119.2(6) .
C38 C37 C54 108.6(5) .
C20 C38 C37 119.7(5) .
C20 C38 C39 119.7(5) .
C37 C38 C39 107.8(5) .
C40 C39 C55 120.4(5) .
C40 C39 C38 120.2(5) .
C55 C39 C38 107.9(5) .
C39 C40 C41 120.0(5) .
C39 C40 C22 120.3(5) .
C41 C40 C22 107.3(5) .
C42 C41 C24 120.3(5) .
C42 C41 C40 119.4(5) .
C24 C41 C40 108.3(5) .
C41 C42 C56 120.7(5) .
C41 C42 C43 119.6(5) .
C56 C42 C43 107.8(5) .
C44 C43 C42 120.1(5) .
C44 C43 C58 119.5(5) .
C42 C43 C58 107.5(5) .
C43 C44 C25 119.6(5) .
C43 C44 C45 119.9(5) .
C25 C44 C45 108.5(5) .
C46 C45 C44 120.5(5) .
C46 C45 C27 119.8(6) .
C44 C45 C27 107.3(5) .
C45 C46 C59 120.3(6) .
C45 C46 C47 120.7(5) .
C59 C46 C47 107.4(6) .
C29 C47 C48 120.6(6) .
C29 C47 C46 119.1(6) .
C48 C47 C46 108.3(5) .
C49 C48 C47 120.1(6) .
C49 C48 C60 120.1(6) .
C47 C48 C60 107.6(6) .
C48 C49 C50 120.1(6) .
C48 C49 C31 119.7(6) .
C50 C49 C31 107.9(6) .
C51 C50 C49 119.9(6) .
C51 C50 C33 119.9(6) .
C49 C50 C33 108.3(5) .
C50 C51 C61 120.1(6) .
C50 C51 C52 120.0(6) .
C61 C51 C52 107.6(5) .
C35 C52 C53 119.8(6) .
C35 C52 C51 119.8(6) .
C53 C52 C51 108.8(6) .
C54 C53 C52 120.4(6) .
C54 C53 C62 119.9(6) .
C52 C53 C62 107.6(6) .
C53 C54 C37 120.3(6) .
C53 C54 C55 120.0(5) .
C37 C54 C55 107.5(5) .
C56 C55 C39 119.7(5) .
C56 C55 C54 119.9(5) .
C39 C55 C54 108.2(5) .
C55 C56 C57 120.2(5) .
C55 C56 C42 119.7(5) .
C57 C56 C42 108.5(5) .
C62 C57 C56 120.1(5) .
C62 C57 C58 119.7(5) .
C56 C57 C58 108.3(5) .
C59 C58 C57 120.3(6) .
C59 C58 C43 120.1(5) .
C57 C58 C43 107.9(5) .
C58 C59 C60 119.2(5) .
C58 C59 C46 119.7(6) .
C60 C59 C46 109.0(5) .
C61 C60 C59 121.3(6) .
C61 C60 C48 119.4(6) .
C59 C60 C48 107.8(6) .
C60 C61 C51 120.4(6) .
C60 C61 C62 119.2(6) .
C51 C61 C62 108.5(6) .
C57 C62 C61 120.4(6) .
C57 C62 C53 119.8(5) .
C61 C62 C53 107.6(5) .
C68 C63 C64 118.1(5) .
C68 C63 P2 124.4(4) .
C64 C63 P2 117.5(4) .
C65 C64 C63 121.1(5) .
C65 C64 H1 119.4 .
C63 C64 H1 119.4 .
C66 C65 C64 119.8(5) .
C66 C65 H2 120.1 .
C64 C65 H2 120.1 .
C65 C66 C67 120.0(5) .
C65 C66 H3 120.0 .
C67 C66 H3 120.0 .
C66 C67 C68 120.2(6) .
C66 C67 H4 119.9 .
C68 C67 H4 119.9 .
C67 C68 C63 120.7(5) .
C67 C68 H5 119.6 .
C63 C68 H5 119.6 .
C70 C69 C74 119.3(5) .
C70 C69 P2 119.8(4) .
C74 C69 P2 120.7(4) .
C69 C70 C71 120.7(5) .
C69 C70 H6 119.7 .
C71 C70 H6 119.7 .
C72 C71 C70 119.8(5) .
C72 C71 H7 120.1 .
C70 C71 H7 120.1 .
C73 C72 C71 119.8(5) .
C73 C72 H8 120.1 .
C71 C72 H8 120.1 .
C72 C73 C74 120.8(5) .
C72 C73 H9 119.6 .
C74 C73 H9 119.6 .
C73 C74 C69 119.7(5) .
C73 C74 H10 120.1 .
C69 C74 H10 120.1 .
C76 C75 C80 118.8(5) .
C76 C75 P2 121.0(4) .
C80 C75 P2 120.1(4) .
C77 C76 C75 120.8(6) .
C77 C76 H11 119.6 .
C75 C76 H11 119.6 .
C78 C77 C76 119.3(6) .
C78 C77 H12 120.3 .
C76 C77 H12 120.3 .
C79 C78 C77 121.2(6) .
C79 C78 H13 119.4 .
C77 C78 H13 119.4 .
C78 C79 C80 120.4(6) .
C78 C79 H14 119.8 .
C80 C79 H14 119.8 .
C79 C80 C75 119.5(6) .
C79 C80 H15 120.2 .
C75 C80 H15 120.2 .
C82 C81 C86 119.3(4) .
C82 C81 P1 123.8(4) .
C86 C81 P1 117.0(4) .
C81 C82 C83 119.5(5) .
C81 C82 H16 120.2 .
C83 C82 H16 120.2 .
C84 C83 C82 120.8(5) .
C84 C83 H17 119.6 .
C82 C83 H17 119.6 .
C83 C84 C85 119.9(5) .
C83 C84 H18 120.1 .
C85 C84 H18 120.1 .
C86 C85 C84 120.0(5) .
C86 C85 H19 120.0 .
C84 C85 H19 120.0 .
C85 C86 C81 120.5(5) .
C85 C86 H20 119.8 .
C81 C86 H20 119.8 .
C88 C87 C92 119.0(5) .
C88 C87 P1 120.0(4) .
C92 C87 P1 120.3(4) .
C89 C88 C87 120.2(7) .
C89 C88 H21 119.9 .
C87 C88 H21 119.9 .
C88 C89 C90 120.2(7) .
C88 C89 H22 119.9 .
C90 C89 H22 119.9 .
C91 C90 C89 120.3(6) .
C91 C90 H23 119.9 .
C89 C90 H23 119.9 .
C90 C91 C92 120.5(7) .
C90 C91 H24 119.7 .
C92 C91 H24 119.7 .
C91 C92 C87 119.8(7) .
C91 C92 H25 120.1 .
C87 C92 H25 120.1 .
C94 C93 C98 119.3(5) .
C94 C93 P1 121.8(4) .
C98 C93 P1 118.8(4) .
C93 C94 C95 120.0(5) .
C93 C94 H26 120.0 .
C95 C94 H26 120.0 .
C96 C95 C94 120.5(5) .
C96 C95 H27 119.7 .
C94 C95 H27 119.7 .
C95 C96 C97 119.8(5) .
C95 C96 H28 120.1 .
C97 C96 H28 120.1 .
C96 C97 C98 120.3(6) .
C96 C97 H29 119.8 .
C98 C97 H29 119.8 .
C97 C98 C93 120.0(5) .
C97 C98 H30 120.0 .
C93 C98 H30 120.0 .
F3 P3 F1 96.6(5) .
F3 P3 F5 91.3(4) .
F1 P3 F5 92.3(3) .
F3 P3 F6 90.4(5) .
F1 P3 F6 90.0(4) .
F5 P3 F6 177.0(5) .
F3 P3 F4 176.9(5) .
F1 P3 F4 86.5(4) .
F5 P3 F4 89.1(4) .
F6 P3 F4 89.1(5) .
F3 P3 F2 88.7(4) .
F1 P3 F2 174.6(4) .
F5 P3 F2 86.9(3) .
F6 P3 F2 90.6(4) .
F4 P3 F2 88.2(4) .
Cl4 C99 Cl3 109.9(4) .
Cl4 C99 Cl5 109.8(4) .
Cl3 C99 Cl5 110.5(3) .
Cl4 C99 H31 108.9 .
Cl3 C99 H31 108.9 .
Cl5 C99 H31 108.9 .
C102 C100 C101 118.4(9) 2_566
C102 C100 H32 120.8 2_566
C101 C100 H32 120.8 .
C100 C101 C102 122.0(10) .
C100 C101 H33 119.0 .
C102 C101 H33 119.0 .
C100 C102 C101 119.6(11) 2_566
C100 C102 H34 120.2 2_566
C101 C102 H34 120.2 .
C104 C103 C108 126.0(10) .
C104 C103 H35 117.0 .
C108 C103 H35 117.0 .
C103 C104 C105 116.7(9) .
C103 C104 H36 121.6 .
C105 C104 H36 121.6 .
C106 C105 C104 119.9(10) .
C106 C105 H37 120.0 .
C104 C105 H37 120.0 .
C107 C106 C105 121.2(11) .
C107 C106 H38 119.4 .
C105 C106 H38 119.4 .
C106 C107 C108 121.0(14) .
C106 C107 H39 119.5 .
C108 C107 H39 119.5 .
C107 C108 C103 115.1(11) .
C107 C108 H40 122.5 .
C103 C108 H40 122.5 .
C110 C109 C114 120.0 .
C110 C109 Cl6 116.0(18) .
C114 C109 Cl6 123.6(18) .
C111 C110 C109 120.0 .
C111 C110 H41 120.0 .
C109 C110 H41 120.0 .
C110 C111 C112 120.0 .
C110 C111 H42 120.0 .
C112 C111 H42 120.0 .
C113 C112 C111 120.0 .
C113 C112 H43 120.0 .
C111 C112 H43 120.0 .
C114 C113 C112 120.0 .
C114 C113 H44 120.0 .
C112 C113 H44 120.0 .
C113 C114 C109 120.0 .
C113 C114 Cl7 123(2) .
C109 C114 Cl7 117(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir1 C1 1.836(13) .
Ir1 C2 1.85(3) .
Ir1 C3 2.161(4) .
Ir1 C4 2.165(5) .
Ir1 P1 2.3876(12) .
Ir1 P2 2.3901(12) .
Ir1 Cl1 2.391(3) .
Ir1 Cl2 2.413(7) .
P1 C87 1.819(5) .
P1 C93 1.824(5) .
P1 C81 1.827(5) .
P2 C69 1.820(5) .
P2 C63 1.825(5) .
P2 C75 1.826(5) .
C1 O1 1.14(2) .
C2 O2 1.09(4) .
C3 C11 1.496(6) .
C3 C8 1.499(6) .
C3 C4 1.523(6) .
C3 Li1 2.252(12) .
C4 C14 1.496(6) .
C4 C5 1.496(6) .
C4 Li1 2.284(13) .
Li1 C11 2.345(13) .
Li1 C8 2.367(13) .
Li1 C14 2.388(15) .
Li1 C5 2.429(15) .
Li1 C12 2.591(14) .
Li1 C13 2.605(15) .
Li1 C7 2.636(14) .
Li1 C6 2.664(15) .
Li1 C10 2.745(14) .
Li1 C9 2.756(14) .
C5 C6 1.379(7) .
C5 C16 1.454(7) .
C6 C19 1.457(7) .
C6 C7 1.472(7) .
C7 C8 1.379(7) .
C7 C21 1.457(7) .
C8 C9 1.447(7) .
C9 C23 1.396(7) .
C9 C10 1.432(7) .
C10 C26 1.413(7) .
C10 C11 1.439(7) .
C11 C12 1.390(7) .
C12 C28 1.446(7) .
C12 C13 1.464(7) .
C13 C14 1.387(7) .
C13 C30 1.454(7) .
C14 C15 1.441(7) .
C15 C32 1.380(7) .
C15 C16 1.455(8) .
C16 C17 1.396(8) .
C17 C18 1.422(9) .
C17 C34 1.452(8) .
C18 C19 1.404(8) .
C18 C36 1.451(8) .
C19 C20 1.436(8) .
C20 C38 1.395(7) .
C20 C21 1.452(8) .
C21 C22 1.390(8) .
C22 C23 1.438(8) .
C22 C40 1.460(7) .
C23 C24 1.453(7) .
C24 C25 1.385(8) .
C24 C41 1.439(8) .
C25 C44 1.453(8) .
C25 C26 1.458(8) .
C26 C27 1.436(8) .
C27 C28 1.395(8) .
C27 C45 1.463(7) .
C28 C29 1.430(9) .
C29 C47 1.399(8) .
C29 C30 1.457(9) .
C30 C31 1.390(9) .
C31 C32 1.449(9) .
C31 C49 1.459(8) .
C32 C33 1.445(9) .
C33 C34 1.381(10) .
C33 C50 1.465(9) .
C34 C35 1.454(9) .
C35 C52 1.391(9) .
C35 C36 1.435(9) .
C36 C37 1.402(9) .
C37 C38 1.441(8) .
C37 C54 1.454(8) .
C38 C39 1.460(8) .
C39 C40 1.381(8) .
C39 C55 1.448(8) .
C40 C41 1.458(8) .
C41 C42 1.388(8) .
C42 C56 1.441(8) .
C42 C43 1.455(8) .
C43 C44 1.393(8) .
C43 C58 1.456(8) .
C44 C45 1.458(9) .
C45 C46 1.377(9) .
C46 C59 1.446(8) .
C46 C47 1.454(9) .
C47 C48 1.452(10) .
C48 C49 1.385(10) .
C48 C60 1.458(9) .
C49 C50 1.444(10) .
C50 C51 1.387(9) .
C51 C61 1.445(9) .
C51 C52 1.460(10) .
C52 C53 1.439(9) .
C53 C54 1.378(9) .
C53 C62 1.470(9) .
C54 C55 1.455(9) .
C55 C56 1.399(8) .
C56 C57 1.438(8) .
C57 C62 1.391(9) .
C57 C58 1.442(8) .
C58 C59 1.403(9) .
C59 C60 1.439(9) .
C60 C61 1.383(9) .
C61 C62 1.454(8) .
C63 C68 1.393(8) .
C63 C64 1.403(7) .
C64 C65 1.389(8) .
C64 H1 0.9500 .
C65 C66 1.383(8) .
C65 H2 0.9500 .
C66 C67 1.386(9) .
C66 H3 0.9500 .
C67 C68 1.392(8) .
C67 H4 0.9500 .
C68 H5 0.9500 .
C69 C70 1.390(7) .
C69 C74 1.395(7) .
C70 C71 1.395(7) .
C70 H6 0.9500 .
C71 C72 1.385(8) .
C71 H7 0.9500 .
C72 C73 1.382(8) .
C72 H8 0.9500 .
C73 C74 1.393(8) .
C73 H9 0.9500 .
C74 H10 0.9500 .
C75 C76 1.395(8) .
C75 C80 1.415(7) .
C76 C77 1.388(8) .
C76 H11 0.9500 .
C77 C78 1.386(10) .
C77 H12 0.9500 .
C78 C79 1.365(11) .
C78 H13 0.9500 .
C79 C80 1.394(8) .
C79 H14 0.9500 .
C80 H15 0.9500 .
C81 C82 1.396(7) .
C81 C86 1.408(7) .
C82 C83 1.398(7) .
C82 H16 0.9500 .
C83 C84 1.382(8) .
C83 H17 0.9500 .
C84 C85 1.394(8) .
C84 H18 0.9500 .
C85 C86 1.383(7) .
C85 H19 0.9500 .
C86 H20 0.9500 .
C87 C88 1.398(8) .
C87 C92 1.401(8) .
C88 C89 1.385(9) .
C88 H21 0.9500 .
C89 C90 1.387(12) .
C89 H22 0.9500 .
C90 C91 1.365(12) .
C90 H23 0.9500 .
C91 C92 1.396(9) .
C91 H24 0.9500 .
C92 H25 0.9500 .
C93 C94 1.385(7) .
C93 C98 1.396(7) .
C94 C95 1.388(8) .
C94 H26 0.9500 .
C95 C96 1.375(9) .
C95 H27 0.9500 .
C96 C97 1.379(9) .
C96 H28 0.9500 .
C97 C98 1.384(8) .
C97 H29 0.9500 .
C98 H30 0.9500 .
P3 F3 1.550(7) .
P3 F1 1.556(5) .
P3 F5 1.569(5) .
P3 F6 1.575(6) .
P3 F4 1.579(7) .
P3 F2 1.602(6) .
C99 Cl4 1.758(6) .
C99 Cl3 1.762(7) .
C99 Cl5 1.768(7) .
C99 H31 1.0000 .
C100 C102 1.355(14) 2_566
C100 C101 1.375(15) .
C100 H32 0.9500 .
C101 C102 1.400(13) .
C101 H33 0.9500 .
C102 C100 1.355(14) 2_566
C102 H34 0.9500 .
C103 C104 1.298(14) .
C103 C108 1.398(14) .
C103 H35 0.9500 .
C104 C105 1.421(13) .
C104 H36 0.9500 .
C105 C106 1.349(14) .
C105 H37 0.9500 .
C106 C107 1.349(16) .
C106 H38 0.9500 .
C107 C108 1.388(15) .
C107 H39 0.9500 .
C108 H40 0.9500 .
Cl6 C109 1.64(3) .
Cl7 C114 1.59(2) .
C109 C110 1.3900 .
C109 C114 1.3900 .
C110 C111 1.3900 .
C110 H41 0.9500 .
C111 C112 1.3900 .
C111 H42 0.9500 .
C112 C113 1.3900 .
C112 H43 0.9500 .
C113 C114 1.3900 .
C113 H44 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C1 Ir1 P1 C87 18.2(3) . .
C2 Ir1 P1 C87 -158.6(5) . .
C3 Ir1 P1 C87 110.9(2) . .
C4 Ir1 P1 C87 113.7(3) . .
P2 Ir1 P1 C87 -69.0(2) . .
Cl1 Ir1 P1 C87 -160.7(2) . .
Cl2 Ir1 P1 C87 19.3(2) . .
C1 Ir1 P1 C93 140.6(3) . .
C2 Ir1 P1 C93 -36.2(5) . .
C3 Ir1 P1 C93 -126.7(2) . .
C4 Ir1 P1 C93 -123.9(3) . .
P2 Ir1 P1 C93 53.5(2) . .
Cl1 Ir1 P1 C93 -38.3(2) . .
Cl2 Ir1 P1 C93 141.7(2) . .
C1 Ir1 P1 C81 -102.9(3) . .
C2 Ir1 P1 C81 80.3(5) . .
C3 Ir1 P1 C81 -10.2(2) . .
C4 Ir1 P1 C81 -7.3(3) . .
P2 Ir1 P1 C81 169.98(17) . .
Cl1 Ir1 P1 C81 78.26(18) . .
Cl2 Ir1 P1 C81 -101.81(19) . .
C1 Ir1 P2 C69 -32.7(3) . .
C2 Ir1 P2 C69 145.6(5) . .
C3 Ir1 P2 C69 -120.7(3) . .
C4 Ir1 P2 C69 -122.6(2) . .
P1 Ir1 P2 C69 59.07(18) . .
Cl1 Ir1 P2 C69 146.66(18) . .
Cl2 Ir1 P2 C69 -36.2(2) . .
C1 Ir1 P2 C63 82.9(3) . .
C2 Ir1 P2 C63 -98.9(5) . .
C3 Ir1 P2 C63 -5.2(3) . .
C4 Ir1 P2 C63 -7.1(2) . .
P1 Ir1 P2 C63 174.62(18) . .
Cl1 Ir1 P2 C63 -97.79(19) . .
Cl2 Ir1 P2 C63 79.4(2) . .
C1 Ir1 P2 C75 -154.3(4) . .
C2 Ir1 P2 C75 23.9(5) . .
C3 Ir1 P2 C75 117.6(3) . .
C4 Ir1 P2 C75 115.7(2) . .
P1 Ir1 P2 C75 -62.6(2) . .
Cl1 Ir1 P2 C75 25.0(2) . .
Cl2 Ir1 P2 C75 -157.8(2) . .
C2 Ir1 C1 O1 -115(15) . .
C3 Ir1 C1 O1 63(13) . .
C4 Ir1 C1 O1 21(13) . .
P1 Ir1 C1 O1 164(13) . .
P2 Ir1 C1 O1 -83(13) . .
Cl1 Ir1 C1 O1 -117(15) . .
Cl2 Ir1 C1 O1 2(9) . .
C1 Ir1 C2 O2 45(100) . .
C3 Ir1 C2 O2 -133(100) . .
C4 Ir1 C2 O2 -91(100) . .
P1 Ir1 C2 O2 127(100) . .
P2 Ir1 C2 O2 13(100) . .
Cl1 Ir1 C2 O2 -136(100) . .
Cl2 Ir1 C2 O2 -17(100) . .
C1 Ir1 C3 C11 20.9(5) . .
C2 Ir1 C3 C11 -159.3(6) . .
C4 Ir1 C3 C11 109.8(5) . .
P1 Ir1 C3 C11 -72.8(4) . .
P2 Ir1 C3 C11 107.0(4) . .
Cl1 Ir1 C3 C11 -159.2(4) . .
Cl2 Ir1 C3 C11 23.9(4) . .
C1 Ir1 C3 C8 162.0(5) . .
C2 Ir1 C3 C8 -18.1(6) . .
C4 Ir1 C3 C8 -109.0(5) . .
P1 Ir1 C3 C8 68.4(4) . .
P2 Ir1 C3 C8 -111.8(4) . .
Cl1 Ir1 C3 C8 -18.0(4) . .
Cl2 Ir1 C3 C8 165.1(4) . .
C1 Ir1 C3 C4 -89.0(4) . .
C2 Ir1 C3 C4 90.9(5) . .
P1 Ir1 C3 C4 177.4(2) . .
P2 Ir1 C3 C4 -2.8(4) . .
Cl1 Ir1 C3 C4 91.0(2) . .
Cl2 Ir1 C3 C4 -85.9(2) . .
C1 Ir1 C3 Li1 -87.4(7) . .
C2 Ir1 C3 Li1 92.5(8) . .
C4 Ir1 C3 Li1 1.6(6) . .
P1 Ir1 C3 Li1 179.0(7) . .
P2 Ir1 C3 Li1 -1.2(8) . .
Cl1 Ir1 C3 Li1 92.6(7) . .
Cl2 Ir1 C3 Li1 -84.3(7) . .
C11 C3 C4 C14 0.2(6) . .
C8 C3 C4 C14 -122.5(4) . .
Ir1 C3 C4 C14 118.5(4) . .
Li1 C3 C4 C14 -60.4(5) . .
C11 C3 C4 C5 123.2(4) . .
C8 C3 C4 C5 0.5(6) . .
Ir1 C3 C4 C5 -118.5(4) . .
Li1 C3 C4 C5 62.6(5) . .
C11 C3 C4 Ir1 -118.4(4) . .
C8 C3 C4 Ir1 118.9(4) . .
Li1 C3 C4 Ir1 -178.9(4) . .
C11 C3 C4 Li1 60.6(5) . .
C8 C3 C4 Li1 -62.1(5) . .
Ir1 C3 C4 Li1 178.9(4) . .
C1 Ir1 C4 C14 -16.4(5) . .
C2 Ir1 C4 C14 161.4(6) . .
C3 Ir1 C4 C14 -108.5(5) . .
P1 Ir1 C4 C14 -112.7(4) . .
P2 Ir1 C4 C14 69.8(4) . .
Cl1 Ir1 C4 C14 162.8(4) . .
Cl2 Ir1 C4 C14 -15.2(4) . .
C1 Ir1 C4 C5 -159.2(5) . .
C2 Ir1 C4 C5 18.6(6) . .
C3 Ir1 C4 C5 108.7(5) . .
P1 Ir1 C4 C5 104.5(4) . .
P2 Ir1 C4 C5 -73.0(4) . .
Cl1 Ir1 C4 C5 20.0(4) . .
Cl2 Ir1 C4 C5 -158.0(4) . .
C1 Ir1 C4 C3 92.1(4) . .
C2 Ir1 C4 C3 -90.1(5) . .
P1 Ir1 C4 C3 -4.2(3) . .
P2 Ir1 C4 C3 178.3(2) . .
Cl1 Ir1 C4 C3 -88.6(2) . .
Cl2 Ir1 C4 C3 93.3(2) . .
C1 Ir1 C4 Li1 90.6(7) . .
C2 Ir1 C4 Li1 -91.6(8) . .
C3 Ir1 C4 Li1 -1.5(6) . .
P1 Ir1 C4 Li1 -5.7(7) . .
P2 Ir1 C4 Li1 176.8(6) . .
Cl1 Ir1 C4 Li1 -90.1(6) . .
Cl2 Ir1 C4 Li1 91.8(6) . .
C11 C3 Li1 C4 -126.5(4) . .
C8 C3 Li1 C4 125.2(4) . .
Ir1 C3 Li1 C4 -1.6(6) . .
C8 C3 Li1 C11 -108.3(4) . .
C4 C3 Li1 C11 126.5(4) . .
Ir1 C3 Li1 C11 124.9(6) . .
C11 C3 Li1 C8 108.3(4) . .
C4 C3 Li1 C8 -125.2(4) . .
Ir1 C3 Li1 C8 -126.8(6) . .
C11 C3 Li1 C14 -94.5(4) . .
C8 C3 Li1 C14 157.2(4) . .
C4 C3 Li1 C14 32.0(3) . .
Ir1 C3 Li1 C14 30.4(7) . .
C11 C3 Li1 C5 -158.8(4) . .
C8 C3 Li1 C5 92.9(4) . .
C4 C3 Li1 C5 -32.3(3) . .
Ir1 C3 Li1 C5 -33.9(7) . .
C11 C3 Li1 C12 -28.0(3) . .
C8 C3 Li1 C12 -136.3(4) . .
C4 C3 Li1 C12 98.5(4) . .
Ir1 C3 Li1 C12 96.9(6) . .
C11 C3 Li1 C13 -61.3(3) . .
C8 C3 Li1 C13 -169.6(4) . .
C4 C3 Li1 C13 65.2(3) . .
Ir1 C3 Li1 C13 63.6(7) . .
C11 C3 Li1 C7 135.8(4) . .
C8 C3 Li1 C7 27.6(3) . .
C4 C3 Li1 C7 -97.6(3) . .
Ir1 C3 Li1 C7 -99.2(6) . .
C11 C3 Li1 C6 168.8(4) . .
C8 C3 Li1 C6 60.5(3) . .
C4 C3 Li1 C6 -64.7(3) . .
Ir1 C3 Li1 C6 -66.3(7) . .
C11 C3 Li1 C10 36.0(3) . .
C8 C3 Li1 C10 -72.3(3) . .
C4 C3 Li1 C10 162.5(4) . .
Ir1 C3 Li1 C10 160.9(5) . .
C11 C3 Li1 C9 72.4(3) . .
C8 C3 Li1 C9 -35.8(3) . .
C4 C3 Li1 C9 -161.0(4) . .
Ir1 C3 Li1 C9 -162.6(5) . .
C14 C4 Li1 C3 126.3(4) . .
C5 C4 Li1 C3 -125.3(4) . .
Ir1 C4 Li1 C3 1.5(6) . .
C14 C4 Li1 C11 94.1(4) . .
C5 C4 Li1 C11 -157.6(4) . .
C3 C4 Li1 C11 -32.3(3) . .
Ir1 C4 Li1 C11 -30.8(7) . .
C14 C4 Li1 C8 159.2(4) . .
C5 C4 Li1 C8 -92.4(4) . .
C3 C4 Li1 C8 32.9(3) . .
Ir1 C4 Li1 C8 34.4(7) . .
C5 C4 Li1 C14 108.4(4) . .
C3 C4 Li1 C14 -126.3(4) . .
Ir1 C4 Li1 C14 -124.8(6) . .
C14 C4 Li1 C5 -108.4(4) . .
C3 C4 Li1 C5 125.3(4) . .
Ir1 C4 Li1 C5 126.8(6) . .
C14 C4 Li1 C12 60.5(3) . .
C5 C4 Li1 C12 168.9(4) . .
C3 C4 Li1 C12 -65.8(3) . .
Ir1 C4 Li1 C12 -64.3(6) . .
C14 C4 Li1 C13 27.6(3) . .
C5 C4 Li1 C13 136.0(4) . .
C3 C4 Li1 C13 -98.7(4) . .
Ir1 C4 Li1 C13 -97.2(5) . .
C14 C4 Li1 C7 -167.8(4) . .
C5 C4 Li1 C7 -59.5(3) . .
C3 C4 Li1 C7 65.8(3) . .
Ir1 C4 Li1 C7 67.3(6) . .
C14 C4 Li1 C6 -135.2(4) . .
C5 C4 Li1 C6 -26.8(3) . .
C3 C4 Li1 C6 98.5(3) . .
Ir1 C4 Li1 C6 100.0(5) . .
C14 C4 Li1 C10 111.8(5) . .
C5 C4 Li1 C10 -139.8(5) . .
C3 C4 Li1 C10 -14.5(3) . .
Ir1 C4 Li1 C10 -13.0(8) . .
C14 C4 Li1 C9 142.1(5) . .
C5 C4 Li1 C9 -109.6(4) . .
C3 C4 Li1 C9 15.7(3) . .
Ir1 C4 Li1 C9 17.2(8) . .
C14 C4 C5 C6 135.9(5) . .
C3 C4 C5 C6 6.5(6) . .
Ir1 C4 C5 C6 -75.3(5) . .
Li1 C4 C5 C6 65.0(6) . .
C14 C4 C5 C16 -10.4(5) . .
C3 C4 C5 C16 -139.7(4) . .
Ir1 C4 C5 C16 138.5(4) . .
Li1 C4 C5 C16 -81.3(5) . .
C14 C4 C5 Li1 70.8(5) . .
C3 C4 C5 Li1 -58.5(5) . .
Ir1 C4 C5 Li1 -140.3(5) . .
C3 Li1 C5 C6 -95.8(4) . .
C4 Li1 C5 C6 -130.1(4) . .
C11 Li1 C5 C6 -109.0(5) . .
C8 Li1 C5 C6 -56.1(4) . .
C14 Li1 C5 C6 -172.5(4) . .
C12 Li1 C5 C6 -141.5(5) . .
C13 Li1 C5 C6 -167.9(4) . .
C7 Li1 C5 C6 -25.7(3) . .
C10 Li1 C5 C6 -81.5(6) . .
C9 Li1 C5 C6 -53.6(5) . .
C3 Li1 C5 C16 145.2(4) . .
C4 Li1 C5 C16 110.9(4) . .
C11 Li1 C5 C16 132.1(5) . .
C8 Li1 C5 C16 -175.1(4) . .
C14 Li1 C5 C16 68.5(4) . .
C12 Li1 C5 C16 99.5(5) . .
C13 Li1 C5 C16 73.2(4) . .
C7 Li1 C5 C16 -144.7(4) . .
C6 Li1 C5 C16 -119.0(4) . .
C10 Li1 C5 C16 159.5(6) . .
C9 Li1 C5 C16 -172.6(5) . .
C3 Li1 C5 C4 34.3(3) . .
C11 Li1 C5 C4 21.2(4) . .
C8 Li1 C5 C4 74.0(3) . .
C14 Li1 C5 C4 -42.4(3) . .
C12 Li1 C5 C4 -11.4(4) . .
C13 Li1 C5 C4 -37.7(3) . .
C7 Li1 C5 C4 104.4(4) . .
C6 Li1 C5 C4 130.1(4) . .
C10 Li1 C5 C4 48.6(5) . .
C9 Li1 C5 C4 76.5(4) . .
C16 C5 C6 C19 -1.8(7) . .
C4 C5 C6 C19 -145.1(5) . .
Li1 C5 C6 C19 -88.5(5) . .
C16 C5 C6 C7 136.4(5) . .
C4 C5 C6 C7 -6.9(7) . .
Li1 C5 C6 C7 49.7(5) . .
C16 C5 C6 Li1 86.7(5) . .
C4 C5 C6 Li1 -56.6(5) . .
C3 Li1 C6 C5 72.6(4) . .
C4 Li1 C6 C5 31.7(3) . .
C11 Li1 C6 C5 79.9(6) . .
C8 Li1 C6 C5 111.3(4) . .
C14 Li1 C6 C5 6.4(3) . .
C12 Li1 C6 C5 52.3(7) . .
C13 Li1 C6 C5 14.1(5) . .
C7 Li1 C6 C5 136.3(5) . .
C10 Li1 C6 C5 113.8(6) . .
C9 Li1 C6 C5 128.7(4) . .
C3 Li1 C6 C19 -168.7(4) . .
C4 Li1 C6 C19 150.4(4) . .
C11 Li1 C6 C19 -161.4(5) . .
C8 Li1 C6 C19 -130.1(4) . .
C14 Li1 C6 C19 125.1(4) . .
C5 Li1 C6 C19 118.7(5) . .
C12 Li1 C6 C19 171.0(7) . .
C13 Li1 C6 C19 132.8(5) . .
C7 Li1 C6 C19 -105.0(5) . .
C10 Li1 C6 C19 -127.5(5) . .
C9 Li1 C6 C19 -112.6(4) . .
C3 Li1 C6 C7 -63.7(4) . .
C4 Li1 C6 C7 -104.6(4) . .
C11 Li1 C6 C7 -56.4(5) . .
C8 Li1 C6 C7 -25.1(3) . .
C14 Li1 C6 C7 -129.9(4) . .
C5 Li1 C6 C7 -136.3(5) . .
C12 Li1 C6 C7 -84.0(8) . .
C13 Li1 C6 C7 -122.2(6) . .
C10 Li1 C6 C7 -22.5(5) . .
C9 Li1 C6 C7 -7.6(3) . .
C5 C6 C7 C8 -0.3(7) . .
C19 C6 C7 C8 142.7(4) . .
Li1 C6 C7 C8 46.0(5) . .
C5 C6 C7 C21 -143.5(4) . .
C19 C6 C7 C21 -0.5(5) . .
Li1 C6 C7 C21 -97.1(4) . .
C5 C6 C7 Li1 -46.4(5) . .
C19 C6 C7 Li1 96.6(4) . .
C3 Li1 C7 C8 -33.0(3) . .
C4 Li1 C7 C8 -74.0(4) . .
C11 Li1 C7 C8 -7.6(4) . .
C14 Li1 C7 C8 -81.7(5) . .
C5 Li1 C7 C8 -111.4(4) . .
C12 Li1 C7 C8 -16.1(6) . .
C13 Li1 C7 C8 -55.5(7) . .
C6 Li1 C7 C8 -136.1(5) . .
C10 Li1 C7 C8 22.9(3) . .
C9 Li1 C7 C8 34.4(3) . .
C3 Li1 C7 C21 -151.3(4) . .
C4 Li1 C7 C21 167.7(4) . .
C11 Li1 C7 C21 -126.0(5) . .
C8 Li1 C7 C21 -118.3(5) . .
C14 Li1 C7 C21 159.9(5) . .
C5 Li1 C7 C21 130.3(4) . .
C12 Li1 C7 C21 -134.4(6) . .
C13 Li1 C7 C21 -173.8(7) . .
C6 Li1 C7 C21 105.5(5) . .
C10 Li1 C7 C21 -95.5(4) . .
C9 Li1 C7 C21 -83.9(4) . .
C3 Li1 C7 C6 103.1(4) . .
C4 Li1 C7 C6 62.2(4) . .
C11 Li1 C7 C6 128.5(5) . .
C8 Li1 C7 C6 136.1(5) . .
C14 Li1 C7 C6 54.4(5) . .
C5 Li1 C7 C6 24.7(3) . .
C12 Li1 C7 C6 120.0(7) . .
C13 Li1 C7 C6 80.7(8) . .
C10 Li1 C7 C6 159.0(4) . .
C9 Li1 C7 C6 170.6(4) . .
C21 C7 C8 C9 1.4(7) . .
C6 C7 C8 C9 -137.2(5) . .
Li1 C7 C8 C9 -86.2(5) . .
C21 C7 C8 C3 146.2(5) . .
C6 C7 C8 C3 7.6(7) . .
Li1 C7 C8 C3 58.6(5) . .
C21 C7 C8 Li1 87.7(5) . .
C6 C7 C8 Li1 -51.0(5) . .
C11 C3 C8 C7 -137.3(4) . .
C4 C3 C8 C7 -7.4(6) . .
Ir1 C3 C8 C7 75.0(5) . .
Li1 C3 C8 C7 -67.5(6) . .
C11 C3 C8 C9 10.5(5) . .
C4 C3 C8 C9 140.4(4) . .
Ir1 C3 C8 C9 -137.2(3) . .
Li1 C3 C8 C9 80.3(5) . .
C11 C3 C8 Li1 -69.8(5) . .
C4 C3 C8 Li1 60.1(5) . .
Ir1 C3 C8 Li1 142.5(5) . .
C3 Li1 C8 C7 128.6(4) . .
C4 Li1 C8 C7 94.5(4) . .
C11 Li1 C8 C7 171.2(4) . .
C14 Li1 C8 C7 107.2(5) . .
C5 Li1 C8 C7 55.7(4) . .
C12 Li1 C8 C7 166.4(5) . .
C13 Li1 C8 C7 139.3(6) . .
C6 Li1 C8 C7 25.7(3) . .
C10 Li1 C8 C7 -151.4(4) . .
C9 Li1 C8 C7 -119.6(4) . .
C3 Li1 C8 C9 -111.8(4) . .
C4 Li1 C8 C9 -145.9(4) . .
C11 Li1 C8 C9 -69.2(4) . .
C14 Li1 C8 C9 -133.2(5) . .
C5 Li1 C8 C9 175.4(4) . .
C12 Li1 C8 C9 -74.0(4) . .
C13 Li1 C8 C9 -101.1(6) . .
C7 Li1 C8 C9 119.6(4) . .
C6 Li1 C8 C9 145.3(4) . .
C10 Li1 C8 C9 -31.8(3) . .
C4 Li1 C8 C3 -34.1(3) . .
C11 Li1 C8 C3 42.6(3) . .
C14 Li1 C8 C3 -21.4(4) . .
C5 Li1 C8 C3 -72.9(4) . .
C12 Li1 C8 C3 37.8(3) . .
C13 Li1 C8 C3 10.7(4) . .
C7 Li1 C8 C3 -128.6(4) . .
C6 Li1 C8 C3 -102.9(4) . .
C10 Li1 C8 C3 80.0(3) . .
C9 Li1 C8 C3 111.8(4) . .
C7 C8 C9 C23 -2.2(7) . .
C3 C8 C9 C23 -151.2(4) . .
Li1 C8 C9 C23 -86.1(5) . .
C7 C8 C9 C10 142.5(4) . .
C3 C8 C9 C10 -6.5(5) . .
Li1 C8 C9 C10 58.6(5) . .
C7 C8 C9 Li1 83.9(5) . .
C3 C8 C9 Li1 -65.1(4) . .
C3 Li1 C9 C23 161.9(5) . .
C4 Li1 C9 C23 150.0(5) . .
C11 Li1 C9 C23 -151.5(4) . .
C8 Li1 C9 C23 118.8(5) . .
C14 Li1 C9 C23 176.1(6) . .
C5 Li1 C9 C23 114.2(5) . .
C12 Li1 C9 C23 -136.7(4) . .
C13 Li1 C9 C23 -149.1(5) . .
C7 Li1 C9 C23 84.6(4) . .
C6 Li1 C9 C23 89.7(4) . .
C10 Li1 C9 C23 -118.6(5) . .
C3 Li1 C9 C10 -79.5(4) . .
C4 Li1 C9 C10 -91.4(5) . .
C11 Li1 C9 C10 -32.9(3) . .
C8 Li1 C9 C10 -122.6(5) . .
C14 Li1 C9 C10 -65.3(6) . .
C5 Li1 C9 C10 -127.1(5) . .
C12 Li1 C9 C10 -18.0(3) . .
C13 Li1 C9 C10 -30.5(5) . .
C7 Li1 C9 C10 -156.7(4) . .
C6 Li1 C9 C10 -151.7(4) . .
C3 Li1 C9 C8 43.1(3) . .
C4 Li1 C9 C8 31.2(4) . .
C11 Li1 C9 C8 89.7(4) . .
C14 Li1 C9 C8 57.3(6) . .
C5 Li1 C9 C8 -4.6(4) . .
C12 Li1 C9 C8 104.5(4) . .
C13 Li1 C9 C8 92.1(6) . .
C7 Li1 C9 C8 -34.2(3) . .
C6 Li1 C9 C8 -29.1(3) . .
C10 Li1 C9 C8 122.6(5) . .
C23 C9 C10 C26 0.7(7) . .
C8 C9 C10 C26 -144.2(5) . .
Li1 C9 C10 C26 -94.6(5) . .
C23 C9 C10 C11 144.2(5) . .
C8 C9 C10 C11 -0.6(5) . .
Li1 C9 C10 C11 48.9(4) . .
C23 C9 C10 Li1 95.3(5) . .
C8 C9 C10 Li1 -49.5(4) . .
C3 Li1 C10 C26 -161.8(5) . .
C4 Li1 C10 C26 -150.9(5) . .
C11 Li1 C10 C26 -118.4(5) . .
C8 Li1 C10 C26 151.7(4) . .
C14 Li1 C10 C26 -115.0(5) . .
C5 Li1 C10 C26 -177.7(6) . .
C12 Li1 C10 C26 -83.8(4) . .
C13 Li1 C10 C26 -89.5(4) . .
C7 Li1 C10 C26 137.1(4) . .
C6 Li1 C10 C26 149.0(5) . .
C9 Li1 C10 C26 118.3(5) . .
C3 Li1 C10 C9 79.8(4) . .
C4 Li1 C10 C9 90.8(5) . .
C11 Li1 C10 C9 123.3(5) . .
C8 Li1 C10 C9 33.4(3) . .
C14 Li1 C10 C9 126.7(5) . .
C5 Li1 C10 C9 64.0(6) . .
C12 Li1 C10 C9 157.8(4) . .
C13 Li1 C10 C9 152.2(4) . .
C7 Li1 C10 C9 18.8(3) . .
C6 Li1 C10 C9 30.7(5) . .
C3 Li1 C10 C11 -43.5(3) . .
C4 Li1 C10 C11 -32.5(4) . .
C8 Li1 C10 C11 -90.0(4) . .
C14 Li1 C10 C11 3.4(4) . .
C5 Li1 C10 C11 -59.3(6) . .
C12 Li1 C10 C11 34.5(3) . .
C13 Li1 C10 C11 28.9(3) . .
C7 Li1 C10 C11 -104.6(4) . .
C6 Li1 C10 C11 -92.7(5) . .
C9 Li1 C10 C11 -123.3(5) . .
C26 C10 C11 C12 2.4(7) . .
C9 C10 C11 C12 -141.2(4) . .
Li1 C10 C11 C12 -82.5(5) . .
C26 C10 C11 C3 151.1(4) . .
C9 C10 C11 C3 7.5(5) . .
Li1 C10 C11 C3 66.1(4) . .
C26 C10 C11 Li1 84.9(5) . .
C9 C10 C11 Li1 -58.6(5) . .
C8 C3 C11 C12 137.0(4) . .
C4 C3 C11 C12 7.5(6) . .
Ir1 C3 C11 C12 -75.2(5) . .
Li1 C3 C11 C12 66.5(6) . .
C8 C3 C11 C10 -10.8(5) . .
C4 C3 C11 C10 -140.3(4) . .
Ir1 C3 C11 C10 137.0(3) . .
Li1 C3 C11 C10 -81.3(5) . .
C8 C3 C11 Li1 70.5(5) . .
C4 C3 C11 Li1 -59.0(5) . .
Ir1 C3 C11 Li1 -141.7(5) . .
C3 Li1 C11 C12 -128.6(4) . .
C4 Li1 C11 C12 -95.3(4) . .
C8 Li1 C11 C12 -171.0(4) . .
C14 Li1 C11 C12 -56.6(4) . .
C5 Li1 C11 C12 -108.8(5) . .
C13 Li1 C11 C12 -25.9(3) . .
C7 Li1 C11 C12 -166.4(5) . .
C6 Li1 C11 C12 -140.1(6) . .
C10 Li1 C11 C12 120.1(4) . .
C9 Li1 C11 C12 151.5(4) . .
C3 Li1 C11 C10 111.3(4) . .
C4 Li1 C11 C10 144.6(4) . .
C8 Li1 C11 C10 68.9(4) . .
C14 Li1 C11 C10 -176.7(4) . .
C5 Li1 C11 C10 131.1(5) . .
C12 Li1 C11 C10 -120.1(4) . .
C13 Li1 C11 C10 -146.0(4) . .
C7 Li1 C11 C10 73.5(4) . .
C6 Li1 C11 C10 99.8(5) . .
C9 Li1 C11 C10 31.4(3) . .
C4 Li1 C11 C3 33.3(3) . .
C8 Li1 C11 C3 -42.4(3) . .
C14 Li1 C11 C3 72.1(4) . .
C5 Li1 C11 C3 19.8(4) . .
C12 Li1 C11 C3 128.6(4) . .
C13 Li1 C11 C3 102.7(4) . .
C7 Li1 C11 C3 -37.8(3) . .
C6 Li1 C11 C3 -11.4(4) . .
C10 Li1 C11 C3 -111.3(4) . .
C9 Li1 C11 C3 -79.9(3) . .
C10 C11 C12 C28 -1.2(7) . .
C3 C11 C12 C28 -145.8(5) . .
Li1 C11 C12 C28 -87.2(6) . .
C10 C11 C12 C13 136.9(5) . .
C3 C11 C12 C13 -7.7(7) . .
Li1 C11 C12 C13 50.9(6) . .
C10 C11 C12 Li1 86.0(5) . .
C3 C11 C12 Li1 -58.6(5) . .
C3 Li1 C12 C11 32.8(3) . .
C4 Li1 C12 C11 73.4(4) . .
C8 Li1 C12 C11 7.7(4) . .
C14 Li1 C12 C11 111.0(4) . .
C5 Li1 C12 C11 80.4(5) . .
C13 Li1 C12 C11 135.7(5) . .
C7 Li1 C12 C11 16.0(5) . .
C6 Li1 C12 C11 54.7(7) . .
C10 Li1 C12 C11 -33.8(3) . .
C9 Li1 C12 C11 -22.8(3) . .
C3 Li1 C12 C28 151.6(5) . .
C4 Li1 C12 C28 -167.8(4) . .
C11 Li1 C12 C28 118.9(5) . .
C8 Li1 C12 C28 126.6(5) . .
C14 Li1 C12 C28 -130.1(4) . .
C5 Li1 C12 C28 -160.7(5) . .
C13 Li1 C12 C28 -105.4(5) . .
C7 Li1 C12 C28 134.9(6) . .
C6 Li1 C12 C28 173.6(7) . .
C10 Li1 C12 C28 85.0(4) . .
C9 Li1 C12 C28 96.0(4) . .
C3 Li1 C12 C13 -103.0(4) . .
C4 Li1 C12 C13 -62.4(4) . .
C11 Li1 C12 C13 -135.7(5) . .
C8 Li1 C12 C13 -128.0(5) . .
C14 Li1 C12 C13 -24.7(3) . .
C5 Li1 C12 C13 -55.3(5) . .
C7 Li1 C12 C13 -119.7(7) . .
C6 Li1 C12 C13 -81.0(8) . .
C10 Li1 C12 C13 -169.6(4) . .
C9 Li1 C12 C13 -158.6(4) . .
C11 C12 C13 C14 -0.1(7) . .
C28 C12 C13 C14 142.8(5) . .
Li1 C12 C13 C14 46.4(5) . .
C11 C12 C13 C30 -143.2(5) . .
C28 C12 C13 C30 -0.3(5) . .
Li1 C12 C13 C30 -96.7(5) . .
C11 C12 C13 Li1 -46.5(5) . .
C28 C12 C13 Li1 96.4(5) . .
C3 Li1 C13 C14 -72.8(4) . .
C4 Li1 C13 C14 -32.1(3) . .
C11 Li1 C13 C14 -111.4(4) . .
C8 Li1 C13 C14 -79.6(6) . .
C5 Li1 C13 C14 -7.5(3) . .
C12 Li1 C13 C14 -137.0(5) . .
C7 Li1 C13 C14 -52.2(7) . .
C6 Li1 C13 C14 -14.7(5) . .
C10 Li1 C13 C14 -128.5(4) . .
C9 Li1 C13 C14 -113.7(6) . .
C3 Li1 C13 C30 169.6(5) . .
C4 Li1 C13 C30 -149.8(4) . .
C11 Li1 C13 C30 130.9(4) . .
C8 Li1 C13 C30 162.8(6) . .
C14 Li1 C13 C30 -117.7(5) . .
C5 Li1 C13 C30 -125.1(4) . .
C12 Li1 C13 C30 105.4(5) . .
C7 Li1 C13 C30 -169.9(7) . .
C6 Li1 C13 C30 -132.3(6) . .
C10 Li1 C13 C30 113.8(4) . .
C9 Li1 C13 C30 128.6(5) . .
C3 Li1 C13 C12 64.2(4) . .
C4 Li1 C13 C12 104.9(4) . .
C11 Li1 C13 C12 25.5(3) . .
C8 Li1 C13 C12 57.4(5) . .
C14 Li1 C13 C12 137.0(5) . .
C5 Li1 C13 C12 129.5(4) . .
C7 Li1 C13 C12 84.8(7) . .
C6 Li1 C13 C12 122.3(6) . .
C10 Li1 C13 C12 8.5(3) . .
C9 Li1 C13 C12 23.3(5) . .
C30 C13 C14 C15 2.2(7) . .
C12 C13 C14 C15 -136.7(5) . .
Li1 C13 C14 C15 -87.0(5) . .
C30 C13 C14 C4 146.9(5) . .
C12 C13 C14 C4 8.1(7) . .
Li1 C13 C14 C4 57.7(5) . .
C30 C13 C14 Li1 89.2(5) . .
C12 C13 C14 Li1 -49.6(5) . .
C5 C4 C14 C13 -137.2(5) . .
C3 C4 C14 C13 -7.8(7) . .
Ir1 C4 C14 C13 74.0(6) . .
Li1 C4 C14 C13 -65.0(6) . .
C5 C4 C14 C15 10.6(5) . .
C3 C4 C14 C15 139.9(4) . .
Ir1 C4 C14 C15 -138.3(4) . .
Li1 C4 C14 C15 82.7(5) . .
C5 C4 C14 Li1 -72.1(5) . .
C3 C4 C14 Li1 57.3(5) . .
Ir1 C4 C14 Li1 139.0(5) . .
C3 Li1 C14 C13 95.8(4) . .
C4 Li1 C14 C13 129.4(5) . .
C11 Li1 C14 C13 56.4(4) . .
C8 Li1 C14 C13 109.8(5) . .
C5 Li1 C14 C13 171.2(4) . .
C12 Li1 C14 C13 25.3(3) . .
C7 Li1 C14 C13 141.7(5) . .
C6 Li1 C14 C13 167.4(4) . .
C10 Li1 C14 C13 54.5(5) . .
C9 Li1 C14 C13 83.0(6) . .
C3 Li1 C14 C15 -144.6(4) . .
C4 Li1 C14 C15 -111.0(4) . .
C11 Li1 C14 C15 176.0(4) . .
C8 Li1 C14 C15 -130.5(5) . .
C5 Li1 C14 C15 -69.1(4) . .
C12 Li1 C14 C15 145.0(4) . .
C13 Li1 C14 C15 119.6(4) . .
C7 Li1 C14 C15 -98.7(5) . .
C6 Li1 C14 C15 -73.0(4) . .
C10 Li1 C14 C15 174.2(5) . .
C9 Li1 C14 C15 -157.4(6) . .
C3 Li1 C14 C4 -33.6(3) . .
C11 Li1 C14 C4 -73.0(4) . .
C8 Li1 C14 C4 -19.5(4) . .
C5 Li1 C14 C4 41.9(3) . .
C12 Li1 C14 C4 -104.1(4) . .
C13 Li1 C14 C4 -129.4(5) . .
C7 Li1 C14 C4 12.3(4) . .
C6 Li1 C14 C4 38.0(3) . .
C10 Li1 C14 C4 -74.8(5) . .
C9 Li1 C14 C4 -46.4(6) . .
C13 C14 C15 C32 -2.3(7) . .
C4 C14 C15 C32 -151.1(5) . .
Li1 C14 C15 C32 -84.6(6) . .
C13 C14 C15 C16 141.9(5) . .
C4 C14 C15 C16 -6.9(6) . .
Li1 C14 C15 C16 59.6(5) . .
C6 C5 C16 C17 2.8(7) . .
C4 C5 C16 C17 150.7(5) . .
Li1 C5 C16 C17 85.9(6) . .
C6 C5 C16 C15 -141.2(5) . .
C4 C5 C16 C15 6.7(5) . .
Li1 C5 C16 C15 -58.1(5) . .
C32 C15 C16 C17 0.4(7) . .
C14 C15 C16 C17 -144.2(5) . .
C32 C15 C16 C5 144.7(5) . .
C14 C15 C16 C5 0.1(6) . .
C5 C16 C17 C18 -1.6(8) . .
C15 C16 C17 C18 138.2(5) . .
C5 C16 C17 C34 -140.0(5) . .
C15 C16 C17 C34 -0.2(8) . .
C16 C17 C18 C19 -0.5(8) . .
C34 C17 C18 C19 142.1(5) . .
C16 C17 C18 C36 -142.3(5) . .
C34 C17 C18 C36 0.2(6) . .
C17 C18 C19 C20 -137.4(5) . .
C36 C18 C19 C20 0.2(7) . .
C17 C18 C19 C6 1.4(7) . .
C36 C18 C19 C6 139.0(5) . .
C5 C6 C19 C18 -0.2(7) . .
C7 C6 C19 C18 -143.0(5) . .
Li1 C6 C19 C18 -67.7(6) . .
C5 C6 C19 C20 143.0(5) . .
C7 C6 C19 C20 0.2(5) . .
Li1 C6 C19 C20 75.5(5) . .
C18 C19 C20 C38 -1.1(7) . .
C6 C19 C20 C38 -144.1(5) . .
C18 C19 C20 C21 143.1(5) . .
C6 C19 C20 C21 0.1(6) . .
C38 C20 C21 C22 1.5(7) . .
C19 C20 C21 C22 -142.9(5) . .
C38 C20 C21 C7 144.0(5) . .
C19 C20 C21 C7 -0.4(5) . .
C8 C7 C21 C22 0.1(7) . .
C6 C7 C21 C22 143.3(5) . .
Li1 C7 C21 C22 65.7(6) . .
C8 C7 C21 C20 -142.7(5) . .
C6 C7 C21 C20 0.6(5) . .
Li1 C7 C21 C20 -77.0(5) . .
C20 C21 C22 C23 137.2(5) . .
C7 C21 C22 C23 -0.8(7) . .
C20 C21 C22 C40 -0.8(7) . .
C7 C21 C22 C40 -138.8(5) . .
C10 C9 C23 C22 -138.9(5) . .
C8 C9 C23 C22 1.4(7) . .
Li1 C9 C23 C22 -59.8(6) . .
C10 C9 C23 C24 -0.9(7) . .
C8 C9 C23 C24 139.4(5) . .
Li1 C9 C23 C24 78.1(6) . .
C21 C22 C23 C9 0.1(7) . .
C40 C22 C23 C9 142.2(5) . .
C21 C22 C23 C24 -142.3(5) . .
C40 C22 C23 C24 -0.2(6) . .
C9 C23 C24 C25 0.9(7) . .
C22 C23 C24 C25 142.9(5) . .
C9 C23 C24 C41 -141.8(5) . .
C22 C23 C24 C41 0.2(6) . .
C41 C24 C25 C44 -0.2(8) . .
C23 C24 C25 C44 -138.4(5) . .
C41 C24 C25 C26 137.6(5) . .
C23 C24 C25 C26 -0.5(8) . .
C9 C10 C26 C27 137.8(5) . .
C11 C10 C26 C27 -1.8(7) . .
Li1 C10 C26 C27 58.4(6) . .
C9 C10 C26 C25 -0.3(7) . .
C11 C10 C26 C25 -139.9(5) . .
Li1 C10 C26 C25 -79.7(6) . .
C24 C25 C26 C10 0.2(8) . .
C44 C25 C26 C10 142.8(5) . .
C24 C25 C26 C27 -141.9(5) . .
C44 C25 C26 C27 0.6(6) . .
C10 C26 C27 C28 0.0(7) . .
C25 C26 C27 C28 141.9(5) . .
C10 C26 C27 C45 -142.3(5) . .
C25 C26 C27 C45 -0.4(6) . .
C26 C27 C28 C29 -138.3(5) . .
C45 C27 C28 C29 -0.2(7) . .
C26 C27 C28 C12 1.1(7) . .
C45 C27 C28 C12 139.2(5) . .
C11 C12 C28 C27 -0.5(7) . .
C13 C12 C28 C27 -143.2(5) . .
Li1 C12 C28 C27 -66.6(6) . .
C11 C12 C28 C29 143.0(5) . .
C13 C12 C28 C29 0.4(6) . .
Li1 C12 C28 C29 77.0(5) . .
C27 C28 C29 C47 0.5(8) . .
C12 C28 C29 C47 -142.9(5) . .
C27 C28 C29 C30 143.1(5) . .
C12 C28 C29 C30 -0.3(6) . .
C14 C13 C30 C31 -0.7(8) . .
C12 C13 C30 C31 143.0(5) . .
Li1 C13 C30 C31 67.3(6) . .
C14 C13 C30 C29 -143.5(5) . .
C12 C13 C30 C29 0.2(6) . .
Li1 C13 C30 C29 -75.5(5) . .
C47 C29 C30 C31 0.5(8) . .
C28 C29 C30 C31 -142.8(5) . .
C47 C29 C30 C13 143.4(5) . .
C28 C29 C30 C13 0.0(6) . .
C13 C30 C31 C32 -0.7(8) . .
C29 C30 C31 C32 137.4(5) . .
C13 C30 C31 C49 -138.0(5) . .
C29 C30 C31 C49 0.1(8) . .
C14 C15 C32 C33 139.7(6) . .
C16 C15 C32 C33 -0.4(8) . .
C14 C15 C32 C31 0.9(8) . .
C16 C15 C32 C31 -139.1(5) . .
C30 C31 C32 C15 0.6(8) . .
C49 C31 C32 C15 142.6(5) . .
C30 C31 C32 C33 -142.2(5) . .
C49 C31 C32 C33 -0.2(6) . .
C15 C32 C33 C34 0.1(9) . .
C31 C32 C33 C34 143.0(6) . .
C15 C32 C33 C50 -142.8(5) . .
C31 C32 C33 C50 0.1(6) . .
C32 C33 C34 C17 0.1(9) . .
C50 C33 C34 C17 138.5(6) . .
C32 C33 C34 C35 -137.5(6) . .
C50 C33 C34 C35 0.9(8) . .
C16 C17 C34 C33 0.0(8) . .
C18 C17 C34 C33 -142.9(5) . .
C16 C17 C34 C35 142.3(5) . .
C18 C17 C34 C35 -0.5(6) . .
C33 C34 C35 C52 -0.4(8) . .
C17 C34 C35 C52 -142.4(5) . .
C33 C34 C35 C36 142.6(5) . .
C17 C34 C35 C36 0.6(6) . .
C52 C35 C36 C37 0.5(8) . .
C34 C35 C36 C37 -142.3(5) . .
C52 C35 C36 C18 142.3(5) . .
C34 C35 C36 C18 -0.5(6) . .
C19 C18 C36 C37 0.2(8) . .
C17 C18 C36 C37 142.1(5) . .
C19 C18 C36 C35 -141.8(5) . .
C17 C18 C36 C35 0.1(6) . .
C35 C36 C37 C38 137.9(5) . .
C18 C36 C37 C38 0.3(8) . .
C35 C36 C37 C54 -1.2(7) . .
C18 C36 C37 C54 -138.8(5) . .
C19 C20 C38 C37 1.6(7) . .
C21 C20 C38 C37 -138.8(5) . .
C19 C20 C38 C39 138.5(5) . .
C21 C20 C38 C39 -1.9(7) . .
C36 C37 C38 C20 -1.2(8) . .
C54 C37 C38 C20 141.7(5) . .
C36 C37 C38 C39 -142.6(5) . .
C54 C37 C38 C39 0.3(6) . .
C20 C38 C39 C40 1.7(8) . .
C37 C38 C39 C40 143.1(5) . .
C20 C38 C39 C55 -141.8(5) . .
C37 C38 C39 C55 -0.3(6) . .
C55 C39 C40 C41 0.6(8) . .
C38 C39 C40 C41 -138.3(5) . .
C55 C39 C40 C22 137.9(5) . .
C38 C39 C40 C22 -1.0(8) . .
C21 C22 C40 C39 0.5(7) . .
C23 C22 C40 C39 -142.0(5) . .
C21 C22 C40 C41 142.6(5) . .
C23 C22 C40 C41 0.1(6) . .
C25 C24 C41 C42 0.0(8) . .
C23 C24 C41 C42 142.3(5) . .
C25 C24 C41 C40 -142.5(5) . .
C23 C24 C41 C40 -0.1(6) . .
C39 C40 C41 C42 -0.7(8) . .
C22 C40 C41 C42 -142.8(5) . .
C39 C40 C41 C24 142.2(5) . .
C22 C40 C41 C24 0.0(6) . .
C24 C41 C42 C56 -137.6(6) . .
C40 C41 C42 C56 0.8(8) . .
C24 C41 C42 C43 0.7(8) . .
C40 C41 C42 C43 139.1(5) . .
C41 C42 C43 C44 -1.2(8) . .
C56 C42 C43 C44 141.9(5) . .
C41 C42 C43 C58 -142.4(5) . .
C56 C42 C43 C58 0.7(6) . .
C42 C43 C44 C25 0.9(8) . .
C58 C43 C44 C25 137.6(5) . .
C42 C43 C44 C45 -137.4(5) . .
C58 C43 C44 C45 -0.8(7) . .
C24 C25 C44 C43 -0.2(8) . .
C26 C25 C44 C43 -143.1(5) . .
C24 C25 C44 C45 142.3(5) . .
C26 C25 C44 C45 -0.5(6) . .
C43 C44 C45 C46 0.7(8) . .
C25 C44 C45 C46 -141.7(5) . .
C43 C44 C45 C27 142.7(5) . .
C25 C44 C45 C27 0.3(6) . .
C28 C27 C45 C46 -0.3(7) . .
C26 C27 C45 C46 142.4(5) . .
C28 C27 C45 C44 -142.6(5) . .
C26 C27 C45 C44 0.1(6) . .
C44 C45 C46 C59 -0.6(8) . .
C27 C45 C46 C59 -138.0(5) . .
C44 C45 C46 C47 137.8(5) . .
C27 C45 C46 C47 0.4(8) . .
C28 C29 C47 C48 138.0(6) . .
C30 C29 C47 C48 -0.9(8) . .
C28 C29 C47 C46 -0.3(8) . .
C30 C29 C47 C46 -139.1(6) . .
C45 C46 C47 C29 -0.2(8) . .
C59 C46 C47 C29 142.9(5) . .
C45 C46 C47 C48 -143.0(5) . .
C59 C46 C47 C48 0.1(6) . .
C29 C47 C48 C49 0.6(8) . .
C46 C47 C48 C49 142.8(5) . .
C29 C47 C48 C60 -141.8(5) . .
C46 C47 C48 C60 0.4(6) . .
C47 C48 C49 C50 -137.6(6) . .
C60 C48 C49 C50 0.1(8) . .
C47 C48 C49 C31 0.0(8) . .
C60 C48 C49 C31 137.8(6) . .
C30 C31 C49 C48 -0.4(8) . .
C32 C31 C49 C48 -142.0(6) . .
C30 C31 C49 C50 141.8(5) . .
C32 C31 C49 C50 0.2(6) . .
C48 C49 C50 C51 -0.8(8) . .
C31 C49 C50 C51 -142.9(5) . .
C48 C49 C50 C33 141.9(5) . .
C31 C49 C50 C33 -0.2(6) . .
C34 C33 C50 C51 -0.6(8) . .
C32 C33 C50 C51 142.8(6) . .
C34 C33 C50 C49 -143.4(5) . .
C32 C33 C50 C49 0.0(6) . .
C49 C50 C51 C61 0.8(8) . .
C33 C50 C51 C61 -137.6(6) . .
C49 C50 C51 C52 138.3(6) . .
C33 C50 C51 C52 -0.2(8) . .
C36 C35 C52 C53 0.4(8) . .
C34 C35 C52 C53 138.6(6) . .
C36 C35 C52 C51 -138.7(6) . .
C34 C35 C52 C51 -0.4(8) . .
C50 C51 C52 C35 0.7(8) . .
C61 C51 C52 C35 142.8(5) . .
C50 C51 C52 C53 -142.4(5) . .
C61 C51 C52 C53 -0.2(6) . .
C35 C52 C53 C54 -0.6(8) . .
C51 C52 C53 C54 142.5(5) . .
C35 C52 C53 C62 -142.9(5) . .
C51 C52 C53 C62 0.2(6) . .
C52 C53 C54 C37 -0.2(8) . .
C62 C53 C54 C37 137.7(5) . .
C52 C53 C54 C55 -137.8(6) . .
C62 C53 C54 C55 0.0(8) . .
C36 C37 C54 C53 1.1(8) . .
C38 C37 C54 C53 -142.5(5) . .
C36 C37 C54 C55 143.4(5) . .
C38 C37 C54 C55 -0.1(6) . .
C40 C39 C55 C56 -0.7(8) . .
C38 C39 C55 C56 142.6(5) . .
C40 C39 C55 C54 -143.1(5) . .
C38 C39 C55 C54 0.2(6) . .
C53 C54 C55 C56 0.1(8) . .
C37 C54 C55 C56 -142.3(5) . .
C53 C54 C55 C39 142.4(5) . .
C37 C54 C55 C39 -0.1(6) . .
C39 C55 C56 C57 -138.2(5) . .
C54 C55 C56 C57 -0.2(7) . .
C39 C55 C56 C42 0.9(8) . .
C54 C55 C56 C42 138.9(5) . .
C41 C42 C56 C55 -0.9(8) . .
C43 C42 C56 C55 -143.5(5) . .
C41 C42 C56 C57 142.4(5) . .
C43 C42 C56 C57 -0.2(6) . .
C55 C56 C57 C62 0.1(7) . .
C42 C56 C57 C62 -143.0(5) . .
C55 C56 C57 C58 142.7(5) . .
C42 C56 C57 C58 -0.4(6) . .
C62 C57 C58 C59 0.6(7) . .
C56 C57 C58 C59 -142.2(5) . .
C62 C57 C58 C43 143.6(5) . .
C56 C57 C58 C43 0.9(6) . .
C44 C43 C58 C59 0.7(8) . .
C42 C43 C58 C59 142.2(5) . .
C44 C43 C58 C57 -142.4(5) . .
C42 C43 C58 C57 -1.0(6) . .
C57 C58 C59 C60 -0.4(7) . .
C43 C58 C59 C60 -139.0(5) . .
C57 C58 C59 C46 138.0(5) . .
C43 C58 C59 C46 -0.6(8) . .
C45 C46 C59 C58 0.6(8) . .
C47 C46 C59 C58 -142.7(5) . .
C45 C46 C59 C60 142.7(5) . .
C47 C46 C59 C60 -0.5(6) . .
C58 C59 C60 C61 0.3(8) . .
C46 C59 C60 C61 -142.1(5) . .
C58 C59 C60 C48 143.2(5) . .
C46 C59 C60 C48 0.8(6) . .
C49 C48 C60 C61 0.6(8) . .
C47 C48 C60 C61 143.0(5) . .
C49 C48 C60 C59 -143.1(5) . .
C47 C48 C60 C59 -0.7(6) . .
C59 C60 C61 C51 138.1(6) . .
C48 C60 C61 C51 -0.6(8) . .
C59 C60 C61 C62 -0.4(8) . .
C48 C60 C61 C62 -139.1(5) . .
C50 C51 C61 C60 -0.1(8) . .
C52 C51 C61 C60 -142.2(5) . .
C50 C51 C61 C62 142.3(5) . .
C52 C51 C61 C62 0.2(6) . .
C56 C57 C62 C61 137.8(5) . .
C58 C57 C62 C61 -0.7(7) . .
C56 C57 C62 C53 0.0(7) . .
C58 C57 C62 C53 -138.4(5) . .
C60 C61 C62 C57 0.6(8) . .
C51 C61 C62 C57 -142.4(5) . .
C60 C61 C62 C53 142.9(5) . .
C51 C61 C62 C53 -0.1(6) . .
C54 C53 C62 C57 -0.1(8) . .
C52 C53 C62 C57 142.5(5) . .
C54 C53 C62 C61 -142.6(5) . .
C52 C53 C62 C61 0.0(6) . .
C69 P2 C63 C68 -128.8(5) . .
C75 P2 C63 C68 -21.5(5) . .
Ir1 P2 C63 C68 106.9(5) . .
C69 P2 C63 C64 54.0(4) . .
C75 P2 C63 C64 161.3(4) . .
Ir1 P2 C63 C64 -70.3(4) . .
C68 C63 C64 C65 -0.4(8) . .
P2 C63 C64 C65 177.0(4) . .
C63 C64 C65 C66 0.3(8) . .
C64 C65 C66 C67 0.2(9) . .
C65 C66 C67 C68 -0.6(10) . .
C66 C67 C68 C63 0.4(10) . .
C64 C63 C68 C67 0.0(8) . .
P2 C63 C68 C67 -177.1(5) . .
C63 P2 C69 C70 -149.0(4) . .
C75 P2 C69 C70 99.8(4) . .
Ir1 P2 C69 C70 -29.5(4) . .
C63 P2 C69 C74 36.9(5) . .
C75 P2 C69 C74 -74.3(4) . .
Ir1 P2 C69 C74 156.4(4) . .
C74 C69 C70 C71 0.5(7) . .
P2 C69 C70 C71 -173.7(4) . .
C69 C70 C71 C72 0.4(8) . .
C70 C71 C72 C73 -0.8(8) . .
C71 C72 C73 C74 0.3(8) . .
C72 C73 C74 C69 0.6(8) . .
C70 C69 C74 C73 -1.0(7) . .
P2 C69 C74 C73 173.1(4) . .
C69 P2 C75 C76 -11.9(5) . .
C63 P2 C75 C76 -119.2(4) . .
Ir1 P2 C75 C76 117.0(4) . .
C69 P2 C75 C80 171.4(4) . .
C63 P2 C75 C80 64.1(5) . .
Ir1 P2 C75 C80 -59.7(5) . .
C80 C75 C76 C77 0.0(8) . .
P2 C75 C76 C77 -176.8(4) . .
C75 C76 C77 C78 -0.4(9) . .
C76 C77 C78 C79 0.6(9) . .
C77 C78 C79 C80 -0.3(9) . .
C78 C79 C80 C75 -0.2(8) . .
C76 C75 C80 C79 0.3(8) . .
P2 C75 C80 C79 177.1(4) . .
C87 P1 C81 C82 -19.3(5) . .
C93 P1 C81 C82 -127.4(4) . .
Ir1 P1 C81 C82 105.2(4) . .
C87 P1 C81 C86 161.2(4) . .
C93 P1 C81 C86 53.1(4) . .
Ir1 P1 C81 C86 -74.3(4) . .
C86 C81 C82 C83 -0.2(7) . .
P1 C81 C82 C83 -179.8(4) . .
C81 C82 C83 C84 -1.1(8) . .
C82 C83 C84 C85 1.5(8) . .
C83 C84 C85 C86 -0.6(8) . .
C84 C85 C86 C81 -0.8(7) . .
C82 C81 C86 C85 1.2(7) . .
P1 C81 C86 C85 -179.2(4) . .
C93 P1 C87 C88 172.1(4) . .
C81 P1 C87 C88 65.5(5) . .
Ir1 P1 C87 C88 -57.0(5) . .
C93 P1 C87 C92 -17.6(5) . .
C81 P1 C87 C92 -124.3(4) . .
Ir1 P1 C87 C92 113.3(4) . .
C92 C87 C88 C89 -1.9(8) . .
P1 C87 C88 C89 168.5(5) . .
C87 C88 C89 C90 0.2(9) . .
C88 C89 C90 C91 1.2(10) . .
C89 C90 C91 C92 -0.9(10) . .
C90 C91 C92 C87 -0.9(9) . .
C88 C87 C92 C91 2.2(8) . .
P1 C87 C92 C91 -168.1(4) . .
C87 P1 C93 C94 100.9(5) . .
C81 P1 C93 C94 -147.6(5) . .
Ir1 P1 C93 C94 -26.5(5) . .
C87 P1 C93 C98 -75.2(5) . .
C81 P1 C93 C98 36.3(5) . .
Ir1 P1 C93 C98 157.4(4) . .
C98 C93 C94 C95 1.4(9) . .
P1 C93 C94 C95 -174.7(5) . .
C93 C94 C95 C96 -1.5(10) . .
C94 C95 C96 C97 1.0(10) . .
C95 C96 C97 C98 -0.4(10) . .
C96 C97 C98 C93 0.4(9) . .
C94 C93 C98 C97 -0.9(8) . .
P1 C93 C98 C97 175.4(4) . .
C102 C100 C101 C102 1.5(17) 2_566 .
C100 C101 C102 C100 -1.5(17) . 2_566
C108 C103 C104 C105 1.9(16) . .
C103 C104 C105 C106 -0.1(15) . .
C104 C105 C106 C107 -2.5(16) . .
C105 C106 C107 C108 3.4(17) . .
C106 C107 C108 C103 -1.6(16) . .
C104 C103 C108 C107 -1.1(16) . .
C114 C109 C110 C111 0.0 . .
Cl6 C109 C110 C111 173(2) . .
C109 C110 C111 C112 0.0 . .
C110 C111 C112 C113 0.0 . .
C111 C112 C113 C114 0.0 . .
C112 C113 C114 C109 0.0 . .
C112 C113 C114 Cl7 -179(3) . .
C110 C109 C114 C113 0.0 . .
Cl6 C109 C114 C113 -173(3) . .
C110 C109 C114 Cl7 179(3) . .
Cl6 C109 C114 Cl7 6(2) . .
