#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:10:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178692 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/03/4080334.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_4080334
loop_
_publ_author_name
'Carmona, Daniel'
'Ferrer, Joaquina'
'Garc\?ía, Néstor'
'Ramírez, Paola'
'Lahoz, Fernando J.'
'Garc\?ía-Orduña, Pilar'
'Oro, Luis A.'
_publ_section_title
;
 Diastereoselective Synthesis of Chiral Octahedral Iridium(III)
 Phosphano--Oxazoline Complexes
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1595
_journal_paper_doi               10.1021/om301088x
_journal_volume                  32
_journal_year                    2013
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C54 H27 Cl F20 Ir N O P3, F6 Sb, C3 H6 O'
_chemical_formula_sum            'C57 H33 Cl F26 Ir N O2 P3 Sb'
_chemical_formula_weight         1700.15
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.2265(10)
_cell_length_b                   22.1966(12)
_cell_length_c                   12.5639(6)
_cell_measurement_reflns_used    5288
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.159
_cell_measurement_theta_min      2.448
_cell_volume                     5919.6(5)
_computing_cell_refinement       'SAINT+ v. 6.45 (Bruker AXS, 2003)'
_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT+ v. 6.45 (Bruker AXS, 2003)'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, SHELXTLv6.12, BrukerAXS'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0598
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            74280
_diffrn_reflns_theta_full        28.45
_diffrn_reflns_theta_max         28.45
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    2.955
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS: Area-Detector Absorption Correction. (1999)  Bruker-AXS 
 within SAINT+ package, v. 6.45.                    
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3288
_exptl_crystal_size_max          0.078
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.065
_refine_diff_density_max         1.541
_refine_diff_density_min         -1.619
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.002(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     838
_refine_ls_number_reflns         14413
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0338P)²+2.4666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                13181
_reflns_number_total             14413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om301088x_si_001.cif
_cod_data_source_block           cmpnd_15
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4080334
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -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
Ir Ir 0.305886(9) 0.980922(9) 0.074480(16) 0.01607(5) Uani 1 1 d .
Cl Cl 0.41104(6) 0.95374(6) 0.13607(11) 0.0208(3) Uani 1 1 d .
O O 0.31860(19) 0.89462(19) -0.2311(3) 0.0315(10) Uani 1 1 d .
P1 P 0.28148(7) 0.88954(6) 0.17916(12) 0.0193(3) Uani 1 1 d .
P2 P 0.29734(6) 1.03371(6) 0.22917(11) 0.0173(3) Uani 1 1 d .
P3 P 0.21521(6) 1.00428(6) -0.01072(11) 0.0189(3) Uani 1 1 d .
N N 0.32737(19) 0.9443(2) -0.0757(4) 0.0218(9) Uani 1 1 d .
F1 F 0.23655(16) 0.79426(17) 0.0310(3) 0.0378(9) Uani 1 1 d .
F2 F 0.12639(19) 0.73555(19) 0.0218(3) 0.0484(11) Uani 1 1 d .
F3 F 0.03317(17) 0.76033(18) 0.1639(3) 0.0437(10) Uani 1 1 d .
F4 F 0.05452(16) 0.84145(17) 0.3206(3) 0.0371(9) Uani 1 1 d .
F5 F 0.16252(15) 0.90014(15) 0.3338(3) 0.0287(8) Uani 1 1 d .
F6 F 0.36446(17) 0.83785(15) -0.0013(3) 0.0301(8) Uani 1 1 d .
F7 F 0.44464(18) 0.74615(17) 0.0031(3) 0.0332(8) Uani 1 1 d .
F8 F 0.45559(17) 0.67671(16) 0.1790(3) 0.0362(9) Uani 1 1 d .
F9 F 0.38761(18) 0.70448(17) 0.3556(3) 0.0394(9) Uani 1 1 d .
F10 F 0.3053(2) 0.79409(15) 0.3533(3) 0.0377(9) Uani 1 1 d .
F11 F 0.39150(17) 1.00579(16) 0.4193(3) 0.0416(9) Uani 1 1 d .
F12 F 0.49952(18) 1.0627(2) 0.4633(3) 0.0453(11) Uani 1 1 d .
F13 F 0.54246(17) 1.1517(2) 0.3383(3) 0.0468(11) Uani 1 1 d .
F14 F 0.4725(2) 1.1884(2) 0.1676(4) 0.0549(12) Uani 1 1 d .
F15 F 0.36438(17) 1.13553(17) 0.1231(3) 0.0342(9) Uani 1 1 d .
F16 F 0.22912(17) 1.08012(15) 0.4334(3) 0.0341(8) Uani 1 1 d .
F17 F 0.1517(2) 1.17066(19) 0.4551(3) 0.0549(12) Uani 1 1 d .
F18 F 0.1271(2) 1.2475(2) 0.2907(4) 0.0632(14) Uani 1 1 d .
F19 F 0.17824(18) 1.22411(17) 0.0972(3) 0.0412(10) Uani 1 1 d .
F20 F 0.24980(15) 1.12966(14) 0.0667(3) 0.0257(7) Uani 1 1 d .
C1 C 0.2052(3) 0.8497(2) 0.1821(5) 0.0220(12) Uani 1 1 d .
C2 C 0.1924(3) 0.8066(3) 0.1047(5) 0.0297(13) Uani 1 1 d .
C3 C 0.1357(3) 0.7766(3) 0.0975(5) 0.0324(15) Uani 1 1 d .
C4 C 0.0888(3) 0.7889(3) 0.1700(5) 0.0307(14) Uani 1 1 d .
C5 C 0.0994(3) 0.8298(3) 0.2482(5) 0.0268(14) Uani 1 1 d .
C6 C 0.1566(3) 0.8597(3) 0.2540(5) 0.0251(13) Uani 1 1 d .
C7 C 0.3334(3) 0.8226(2) 0.1772(5) 0.0206(12) Uani 1 1 d .
C8 C 0.3689(3) 0.8067(2) 0.0891(5) 0.0219(12) Uani 1 1 d .
C9 C 0.4100(3) 0.7585(3) 0.0898(5) 0.0250(12) Uani 1 1 d .
C10 C 0.4151(3) 0.7236(3) 0.1788(5) 0.0266(13) Uani 1 1 d .
C11 C 0.3807(3) 0.7370(3) 0.2668(5) 0.0288(13) Uani 1 1 d .
C12 C 0.3389(3) 0.7848(3) 0.2667(5) 0.0264(13) Uani 1 1 d .
C13 C 0.2950(3) 0.9170(2) 0.3162(4) 0.0190(12) Uani 1 1 d .
H13A H 0.2728 0.8901 0.3667 0.023 Uiso 1 1 calc R
H13B H 0.3406 0.9147 0.3322 0.023 Uiso 1 1 calc R
C14 C 0.2726(2) 0.9816(3) 0.3344(4) 0.0214(11) Uani 1 1 d .
H14A H 0.2893 0.9961 0.4034 0.026 Uiso 1 1 calc R
H14B H 0.2261 0.9818 0.3390 0.026 Uiso 1 1 calc R
C15 C 0.3725(2) 1.0684(3) 0.2680(5) 0.0222(12) Uani 1 1 d .
C16 C 0.4096(3) 1.0507(3) 0.3531(5) 0.0290(14) Uani 1 1 d .
C17 C 0.4663(3) 1.0786(3) 0.3769(5) 0.0315(15) Uani 1 1 d .
C18 C 0.4887(3) 1.1242(3) 0.3155(5) 0.0308(15) Uani 1 1 d .
C19 C 0.4530(3) 1.1429(3) 0.2281(5) 0.0344(15) Uani 1 1 d .
C20 C 0.3968(3) 1.1145(3) 0.2069(5) 0.0281(13) Uani 1 1 d .
C21 C 0.2443(3) 1.0992(3) 0.2470(5) 0.0210(12) Uani 1 1 d .
C22 C 0.2175(3) 1.1136(3) 0.3463(4) 0.0241(12) Uani 1 1 d .
C23 C 0.1783(3) 1.1609(3) 0.3608(5) 0.0361(16) Uani 1 1 d .
C24 C 0.1652(3) 1.1992(3) 0.2786(6) 0.0404(17) Uani 1 1 d .
C25 C 0.1909(3) 1.1886(3) 0.1799(5) 0.0324(14) Uani 1 1 d .
C26 C 0.2297(3) 1.1386(3) 0.1670(5) 0.0215(12) Uani 1 1 d .
C27 C 0.1485(2) 1.0349(2) 0.0626(4) 0.0201(11) Uani 1 1 d .
C28 C 0.1332(3) 1.0066(2) 0.1582(4) 0.0218(12) Uani 1 1 d .
H28 H 0.1575 0.9732 0.1817 0.026 Uiso 1 1 calc R
C29 C 0.0828(3) 1.0267(3) 0.2199(5) 0.0298(13) Uani 1 1 d .
H29 H 0.0725 1.0072 0.2849 0.036 Uiso 1 1 calc R
C30 C 0.0481(3) 1.0758(3) 0.1845(6) 0.0375(16) Uani 1 1 d .
H30 H 0.0144 1.0910 0.2264 0.045 Uiso 1 1 calc R
C31 C 0.0625(3) 1.1023(3) 0.0887(6) 0.0377(17) Uani 1 1 d .
H31 H 0.0379 1.1351 0.0639 0.045 Uiso 1 1 calc R
C32 C 0.1124(3) 1.0817(3) 0.0278(5) 0.0279(13) Uani 1 1 d .
H32 H 0.1215 1.1003 -0.0386 0.034 Uiso 1 1 calc R
C33 C 0.2239(3) 1.0508(3) -0.1284(4) 0.0225(12) Uani 1 1 d .
C34 C 0.2726(3) 1.0914(3) -0.1428(5) 0.0234(12) Uani 1 1 d .
H34 H 0.3044 1.0950 -0.0899 0.028 Uiso 1 1 calc R
C35 C 0.2755(3) 1.1268(3) -0.2339(5) 0.0289(14) Uani 1 1 d .
H35 H 0.3097 1.1538 -0.2439 0.035 Uiso 1 1 calc R
C36 C 0.2285(3) 1.1226(3) -0.3103(5) 0.0372(17) Uani 1 1 d .
H36 H 0.2297 1.1480 -0.3712 0.045 Uiso 1 1 calc R
C37 C 0.1808(4) 1.0825(4) -0.2984(6) 0.046(2) Uani 1 1 d .
H37 H 0.1493 1.0793 -0.3518 0.055 Uiso 1 1 calc R
C38 C 0.1778(3) 1.0462(3) -0.2091(5) 0.0368(16) Uani 1 1 d .
H38 H 0.1445 1.0180 -0.2019 0.044 Uiso 1 1 calc R
C39 C 0.1845(2) 0.9342(2) -0.0665(5) 0.0239(12) Uani 1 1 d .
C40 C 0.1211(3) 0.9183(3) -0.0573(5) 0.0300(14) Uani 1 1 d .
H40 H 0.0932 0.9421 -0.0156 0.036 Uiso 1 1 calc R
C41 C 0.0994(3) 0.8674(3) -0.1096(6) 0.0417(18) Uani 1 1 d .
H41 H 0.0566 0.8556 -0.1015 0.050 Uiso 1 1 calc R
C42 C 0.1388(3) 0.8334(3) -0.1733(6) 0.0415(17) Uani 1 1 d .
H42 H 0.1229 0.7991 -0.2096 0.050 Uiso 1 1 calc R
C43 C 0.2017(3) 0.8494(3) -0.1842(5) 0.0364(15) Uani 1 1 d .
H43 H 0.2287 0.8265 -0.2288 0.044 Uiso 1 1 calc R
C44 C 0.2248(3) 0.8989(3) -0.1300(5) 0.0265(13) Uani 1 1 d .
C45 C 0.2922(3) 0.9146(3) -0.1414(5) 0.0272(14) Uani 1 1 d .
C46 C 0.3838(3) 0.9170(3) -0.2336(5) 0.0329(15) Uani 1 1 d .
H46 H 0.4147 0.8835 -0.2440 0.039 Uiso 1 1 calc R
C47 C 0.3907(3) 0.9651(3) -0.3180(5) 0.0427(19) Uani 1 1 d .
H47A H 0.4225 0.9531 -0.3715 0.051 Uiso 1 1 calc R
H47B H 0.3501 0.9722 -0.3545 0.051 Uiso 1 1 calc R
C48 C 0.4116(3) 1.0208(3) -0.2593(5) 0.0328(14) Uani 1 1 d .
C49 C 0.4296(3) 1.0763(4) -0.2989(6) 0.046(2) Uani 1 1 d .
H49 H 0.4283 1.0837 -0.3733 0.055 Uiso 1 1 calc R
C50 C 0.4491(3) 1.1202(3) -0.2313(6) 0.0424(19) Uani 1 1 d .
H50 H 0.4595 1.1588 -0.2590 0.051 Uiso 1 1 calc R
C51 C 0.4541(3) 1.1102(3) -0.1226(6) 0.0372(16) Uani 1 1 d .
H51 H 0.4697 1.1409 -0.0770 0.045 Uiso 1 1 calc R
C52 C 0.4364(3) 1.0553(3) -0.0817(6) 0.0279(13) Uani 1 1 d .
H52 H 0.4392 1.0479 -0.0074 0.034 Uiso 1 1 calc R
C53 C 0.4144(3) 1.0106(3) -0.1502(5) 0.0254(13) Uani 1 1 d .
C54 C 0.3925(3) 0.9480(3) -0.1245(4) 0.0214(12) Uani 1 1 d .
H54 H 0.4242 0.9262 -0.0799 0.026 Uiso 1 1 calc R
Sb1 Sb 0.14790(3) 0.72939(2) 0.52476(4) 0.04290(13) Uani 1 1 d .
F21 F 0.1460(3) 0.8126(2) 0.5290(5) 0.097(2) Uani 1 1 d .
F22 F 0.1514(2) 0.64650(17) 0.5206(3) 0.0505(11) Uani 1 1 d .
F23 F 0.0644(3) 0.7266(4) 0.5539(9) 0.119(4) Uani 0.816(7) 1 d P
F24 F 0.1653(3) 0.7216(2) 0.6738(4) 0.066(2) Uani 0.816(7) 1 d P
F25 F 0.1398(4) 0.7333(3) 0.3804(4) 0.073(2) Uani 0.816(7) 1 d P
F26 F 0.2364(3) 0.7295(3) 0.5071(6) 0.074(2) Uani 0.816(7) 1 d P
F23B F 0.0692(12) 0.7257(12) 0.429(2) 0.063(8) Uiso 0.184(7) 1 d P
F24B F 0.0886(15) 0.7349(14) 0.629(3) 0.066(8) Uiso 0.184(7) 1 d P
F25B F 0.1933(14) 0.7353(11) 0.3970(19) 0.052(7) Uiso 0.184(7) 1 d P
F26B F 0.2089(12) 0.7486(11) 0.598(2) 0.058(8) Uiso 0.184(7) 1 d P
H H 0.337(3) 1.036(3) 0.028(5) 0.038(19) Uiso 1 1 d .
O91A O 0.0148(4) 0.9671(4) 0.4324(8) 0.047(2) Uiso 0.50 1 d P
O91B O 0.0396(7) 0.9801(8) 0.6934(13) 0.102(5) Uiso 0.50 1 d P
C92 C 0.1019(5) 0.9521(4) 0.5609(9) 0.074(3) Uiso 1 1 d .
C93 C 0.0001(6) 0.8918(6) 0.5670(10) 0.101(4) Uiso 1 1 d D
C94A C 0.0337(6) 0.9380(6) 0.5053(11) 0.038(3) Uiso 0.50 1 d P
C94B C 0.0493(11) 0.9411(10) 0.6182(19) 0.093(7) Uiso 0.50 1 d PD
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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_3
N Ir P3 81.30(12) .
N Ir P2 168.93(12) .
P3 Ir P2 102.60(5) .
N Ir Cl 89.46(12) .
P3 Ir Cl 170.27(5) .
P2 Ir Cl 85.95(5) .
N Ir P1 101.87(13) .
P3 Ir P1 105.15(5) .
P2 Ir P1 87.22(5) .
Cl Ir P1 79.63(5) .
N Ir H 83(2) .
P3 Ir H 90(2) .
P2 Ir H 87(2) .
Cl Ir H 85(2) .
P1 Ir H 164(2) .
C45 O C46 107.5(5) .
C1 P1 C13 106.0(3) .
C1 P1 C7 98.0(2) .
C13 P1 C7 100.7(3) .
C1 P1 Ir 125.97(19) .
C13 P1 Ir 101.08(17) .
C7 P1 Ir 121.76(18) .
C14 P2 C15 108.8(3) .
C14 P2 C21 103.5(3) .
C15 P2 C21 99.6(3) .
C14 P2 Ir 108.27(19) .
C15 P2 Ir 111.92(18) .
C21 P2 Ir 123.74(19) .
C33 P3 C27 106.2(3) .
C33 P3 C39 102.0(3) .
C27 P3 C39 103.5(2) .
C33 P3 Ir 115.44(19) .
C27 P3 Ir 120.51(19) .
C39 P3 Ir 106.89(18) .
C45 N C54 107.2(5) .
C45 N Ir 130.1(4) .
C54 N Ir 122.7(3) .
C6 C1 C2 114.8(5) .
C6 C1 P1 126.0(5) .
C2 C1 P1 119.1(5) .
F1 C2 C3 117.6(5) .
F1 C2 C1 119.0(5) .
C3 C2 C1 123.3(6) .
F2 C3 C4 120.0(5) .
F2 C3 C2 120.5(6) .
C4 C3 C2 119.4(6) .
F3 C4 C5 120.2(6) .
F3 C4 C3 120.3(6) .
C5 C4 C3 119.5(6) .
F4 C5 C4 120.2(5) .
F4 C5 C6 119.6(6) .
C4 C5 C6 120.2(6) .
F5 C6 C5 116.0(5) .
F5 C6 C1 121.3(5) .
C5 C6 C1 122.7(6) .
C8 C7 C12 116.2(5) .
C8 C7 P1 122.7(4) .
C12 C7 P1 121.1(4) .
F6 C8 C9 116.8(5) .
F6 C8 C7 120.7(5) .
C9 C8 C7 122.5(5) .
F7 C9 C10 120.3(5) .
F7 C9 C8 120.0(5) .
C10 C9 C8 119.7(5) .
F8 C10 C11 120.6(6) .
F8 C10 C9 119.3(5) .
C11 C10 C9 120.1(5) .
F9 C11 C10 120.2(5) .
F9 C11 C12 119.0(6) .
C10 C11 C12 120.7(6) .
F10 C12 C11 117.8(5) .
F10 C12 C7 121.5(5) .
C11 C12 C7 120.7(5) .
C14 C13 P1 113.6(4) .
C14 C13 H13A 108.8 .
P1 C13 H13A 108.8 .
C14 C13 H13B 108.8 .
P1 C13 H13B 108.8 .
H13A C13 H13B 107.7 .
C13 C14 P2 113.3(4) .
C13 C14 H14A 108.9 .
P2 C14 H14A 108.9 .
C13 C14 H14B 108.9 .
P2 C14 H14B 108.9 .
H14A C14 H14B 107.7 .
C20 C15 C16 115.3(5) .
C20 C15 P2 119.2(5) .
C16 C15 P2 125.4(5) .
F11 C16 C15 121.4(5) .
F11 C16 C17 116.3(6) .
C15 C16 C17 122.3(6) .
F12 C17 C18 118.2(6) .
F12 C17 C16 120.9(6) .
C18 C17 C16 120.9(6) .
F13 C18 C17 121.4(6) .
F13 C18 C19 120.0(6) .
C17 C18 C19 118.6(6) .
F14 C19 C20 120.4(6) .
F14 C19 C18 120.4(6) .
C20 C19 C18 119.1(6) .
F15 C20 C19 115.9(6) .
F15 C20 C15 120.2(5) .
C19 C20 C15 123.8(6) .
C26 C21 C22 114.6(5) .
C26 C21 P2 123.4(4) .
C22 C21 P2 122.0(4) .
F16 C22 C23 115.6(5) .
F16 C22 C21 121.5(5) .
C23 C22 C21 122.9(6) .
F17 C23 C22 120.5(6) .
F17 C23 C24 119.1(6) .
C22 C23 C24 120.4(6) .
F18 C24 C23 122.0(6) .
F18 C24 C25 118.3(6) .
C23 C24 C25 119.7(6) .
F19 C25 C24 121.6(6) .
F19 C25 C26 120.0(6) .
C24 C25 C26 118.4(6) .
F20 C26 C21 121.4(5) .
F20 C26 C25 114.5(5) .
C21 C26 C25 124.0(5) .
C32 C27 C28 119.3(5) .
C32 C27 P3 124.0(5) .
C28 C27 P3 116.7(4) .
C27 C28 C29 121.0(5) .
C27 C28 H28 119.5 .
C29 C28 H28 119.5 .
C30 C29 C28 118.7(6) .
C30 C29 H29 120.7 .
C28 C29 H29 120.7 .
C31 C30 C29 119.9(6) .
C31 C30 H30 120.1 .
C29 C30 H30 120.1 .
C30 C31 C32 121.0(6) .
C30 C31 H31 119.5 .
C32 C31 H31 119.5 .
C27 C32 C31 120.2(6) .
C27 C32 H32 119.9 .
C31 C32 H32 119.9 .
C34 C33 C38 118.1(5) .
C34 C33 P3 123.6(4) .
C38 C33 P3 118.3(4) .
C33 C34 C35 120.6(5) .
C33 C34 H34 119.7 .
C35 C34 H34 119.7 .
C36 C35 C34 120.0(6) .
C36 C35 H35 120.0 .
C34 C35 H35 120.0 .
C37 C36 C35 120.3(6) .
C37 C36 H36 119.9 .
C35 C36 H36 119.9 .
C36 C37 C38 120.4(6) .
C36 C37 H37 119.8 .
C38 C37 H37 119.8 .
C37 C38 C33 120.6(6) .
C37 C38 H38 119.7 .
C33 C38 H38 119.7 .
C40 C39 C44 119.4(5) .
C40 C39 P3 121.9(5) .
C44 C39 P3 118.4(4) .
C41 C40 C39 119.2(6) .
C41 C40 H40 120.4 .
C39 C40 H40 120.4 .
C42 C41 C40 121.1(6) .
C42 C41 H41 119.4 .
C40 C41 H41 119.4 .
C41 C42 C43 120.0(6) .
C41 C42 H42 120.0 .
C43 C42 H42 120.0 .
C44 C43 C42 119.7(6) .
C44 C43 H43 120.1 .
C42 C43 H43 120.1 .
C43 C44 C39 120.4(6) .
C43 C44 C45 118.9(6) .
C39 C44 C45 120.7(5) .
N C45 O 117.7(5) .
N C45 C44 128.1(5) .
O C45 C44 114.2(5) .
O C46 C47 110.1(5) .
O C46 C54 104.1(5) .
C47 C46 C54 107.2(5) .
O C46 H46 111.7 .
C47 C46 H46 111.7 .
C54 C46 H46 111.7 .
C48 C47 C46 105.4(5) .
C48 C47 H47A 110.7 .
C46 C47 H47A 110.7 .
C48 C47 H47B 110.7 .
C46 C47 H47B 110.7 .
H47A C47 H47B 108.8 .
C49 C48 C53 119.2(7) .
C49 C48 C47 129.6(6) .
C53 C48 C47 111.2(6) .
C50 C49 C48 120.0(7) .
C50 C49 H49 120.0 .
C48 C49 H49 120.0 .
C49 C50 C51 121.6(7) .
C49 C50 H50 119.2 .
C51 C50 H50 119.2 .
C52 C51 C50 119.3(7) .
C52 C51 H51 120.3 .
C50 C51 H51 120.3 .
C51 C52 C53 119.4(6) .
C51 C52 H52 120.3 .
C53 C52 H52 120.3 .
C48 C53 C52 120.5(6) .
C48 C53 C54 110.4(6) .
C52 C53 C54 129.1(5) .
C53 C54 N 114.8(4) .
C53 C54 C46 105.0(5) .
N C54 C46 103.1(5) .
C53 C54 H54 111.1 .
N C54 H54 111.1 .
C46 C54 H54 111.1 .
F26B Sb1 F23 131.7(10) .
F26B Sb1 F24B 97.1(13) .
F23 Sb1 F24B 35.0(9) .
F26B Sb1 F25 128.2(10) .
F23 Sb1 F25 96.3(5) .
F24B Sb1 F25 130.4(11) .
F26B Sb1 F22 104.1(9) .
F23 Sb1 F22 90.6(3) .
F24B Sb1 F22 96.6(10) .
F25 Sb1 F22 91.3(2) .
F26B Sb1 F21 75.1(9) .
F23 Sb1 F21 90.4(4) .
F24B Sb1 F21 84.1(10) .
F25 Sb1 F21 88.8(3) .
F22 Sb1 F21 179.0(3) .
F26B Sb1 F25B 93.3(12) .
F23 Sb1 F25B 132.7(10) .
F24B Sb1 F25B 165.0(14) .
F25 Sb1 F25B 36.3(8) .
F22 Sb1 F25B 91.4(7) .
F21 Sb1 F25B 88.0(8) .
F26B Sb1 F26 44.3(9) .
F23 Sb1 F26 174.7(4) .
F24B Sb1 F26 140.4(11) .
F25 Sb1 F26 88.7(3) .
F22 Sb1 F26 87.6(3) .
F21 Sb1 F26 91.4(3) .
F25B Sb1 F26 52.4(9) .
F26B Sb1 F24 47.5(9) .
F23 Sb1 F24 89.3(4) .
F24B Sb1 F24 55.6(11) .
F25 Sb1 F24 173.8(3) .
F22 Sb1 F24 86.0(2) .
F21 Sb1 F24 93.8(3) .
F25B Sb1 F24 138.0(9) .
F26 Sb1 F24 85.6(3) .
F26B Sb1 F23B 167.2(11) .
F23 Sb1 F23B 47.4(8) .
F24B Sb1 F23B 82.1(13) .
F25 Sb1 F23B 49.1(8) .
F22 Sb1 F23B 88.7(7) .
F21 Sb1 F23B 92.2(8) .
F25B Sb1 F23B 85.4(12) .
F26 Sb1 F23B 137.5(8) .
F24 Sb1 F23B 136.3(8) .
F24B F23 F23B 147(2) .
F24B F23 Sb1 73.1(17) .
F23B F23 Sb1 74.7(10) .
F26B F24 F24B 108.3(15) .
F26B F24 Sb1 56.4(10) .
F24B F24 Sb1 59.5(10) .
F25B F25 F23B 147.3(16) .
F25B F25 Sb1 74.3(12) .
F23B F25 Sb1 73.1(10) .
F26B F26 F25B 116.2(14) .
F26B F26 Sb1 58.1(10) .
F25B F26 Sb1 63.3(9) .
F23 F23B F25 115.6(16) .
F23 F23B Sb1 57.9(9) .
F25 F23B Sb1 57.9(8) .
F23 F24B F24 134(3) .
F23 F24B Sb1 71.9(17) .
F24 F24B Sb1 64.9(11) .
F25 F25B F26 133.4(19) .
F25 F25B Sb1 69.3(13) .
F26 F25B Sb1 64.3(8) .
F26 F26B F24 134.3(19) .
F26 F26B Sb1 77.6(13) .
F24 F26B Sb1 76.1(12) .
C94A O91A O91A 129.1(8) 2_575
C94B C92 C94A 57.5(11) .
C94A C93 C94B 55.5(11) .
O91A C94A C94B 143.1(16) .
O91A C94A C93 128.4(13) .
C94B C94A C93 68.3(10) .
O91A C94A C92 121.5(12) .
C94B C94A C92 51.3(10) .
C93 C94A C92 109.6(11) .
O91B C94B C92 113.5(17) .
O91B C94B C94A 135(2) .
C92 C94B C94A 71.2(14) .
O91B C94B C93 129(2) .
C92 C94B C93 115.9(17) .
C94A C94B C93 56.2(10) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir N 2.104(5) .
Ir P3 2.2626(14) .
Ir P2 2.2767(13) .
Ir Cl 2.4383(13) .
Ir P1 2.4723(15) .
Ir H 1.52(6) .
O C45 1.335(7) .
O C46 1.471(7) .
P1 C1 1.845(6) .
P1 C13 1.850(5) .
P1 C7 1.850(6) .
P2 C14 1.834(5) .
P2 C15 1.837(5) .
P2 C21 1.853(6) .
P3 C33 1.812(6) .
P3 C27 1.821(5) .
P3 C39 1.826(5) .
N C45 1.294(7) .
N C54 1.514(7) .
F1 C2 1.346(7) .
F2 C3 1.332(7) .
F3 C4 1.343(7) .
F4 C5 1.342(7) .
F5 C6 1.352(7) .
F6 C8 1.333(7) .
F7 C9 1.342(6) .
F8 C10 1.350(7) .
F9 C11 1.336(7) .
F10 C12 1.317(6) .
F11 C16 1.354(7) .
F12 C17 1.342(7) .
F13 C18 1.326(7) .
F14 C19 1.330(8) .
F15 C20 1.342(7) .
F16 C22 1.344(7) .
F17 C23 1.330(7) .
F18 C24 1.351(7) .
F19 C25 1.331(7) .
F20 C26 1.346(6) .
C1 C6 1.388(8) .
C1 C2 1.391(8) .
C2 C3 1.378(9) .
C3 C4 1.377(9) .
C4 C5 1.356(9) .
C5 C6 1.387(8) .
C7 C8 1.383(8) .
C7 C12 1.408(8) .
C8 C9 1.381(8) .
C9 C10 1.365(8) .
C10 C11 1.358(8) .
C11 C12 1.385(8) .
C13 C14 1.526(7) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C20 1.378(8) .
C15 C16 1.386(8) .
C16 C17 1.386(8) .
C17 C18 1.358(9) .
C18 C19 1.396(9) .
C19 C20 1.375(8) .
C21 C26 1.367(8) .
C21 C22 1.407(8) .
C22 C23 1.353(9) .
C23 C24 1.366(9) .
C24 C25 1.375(9) .
C25 C26 1.392(8) .
C27 C32 1.364(8) .
C27 C28 1.393(7) .
C28 C29 1.394(8) .
C28 H28 0.9500 .
C29 C30 1.389(9) .
C29 H29 0.9500 .
C30 C31 1.374(10) .
C30 H30 0.9500 .
C31 C32 1.383(9) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.383(8) .
C33 C38 1.412(8) .
C34 C35 1.390(9) .
C34 H34 0.9500 .
C35 C36 1.388(9) .
C35 H35 0.9500 .
C36 C37 1.357(10) .
C36 H36 0.9500 .
C37 C38 1.383(9) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C40 1.395(7) .
C39 C44 1.409(8) .
C40 C41 1.387(9) .
C40 H40 0.9500 .
C41 C42 1.383(10) .
C41 H41 0.9500 .
C42 C43 1.386(10) .
C42 H42 0.9500 .
C43 C44 1.382(8) .
C43 H43 0.9500 .
C44 C45 1.480(8) .
C46 C47 1.512(9) .
C46 C54 1.545(8) .
C46 H46 1.0000 .
C47 C48 1.506(10) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.383(10) .
C48 C53 1.391(8) .
C49 C50 1.357(11) .
C49 H49 0.9500 .
C50 C51 1.388(10) .
C50 H50 0.9500 .
C51 C52 1.374(9) .
C51 H51 0.9500 .
C52 C53 1.394(9) .
C52 H52 0.9500 .
C53 C54 1.501(8) .
C54 H54 1.0000 .
Sb1 F26B 1.65(2) .
Sb1 F23 1.811(6) .
Sb1 F24B 1.82(3) .
Sb1 F25 1.824(5) .
Sb1 F22 1.842(4) .
Sb1 F21 1.848(5) .
Sb1 F25B 1.88(2) .
Sb1 F26 1.892(6) .
Sb1 F24 1.917(5) .
Sb1 F23B 2.06(3) .
F23 F24B 1.09(3) .
F23 F23B 1.57(3) .
F24 F26B 1.46(3) .
F24 F24B 1.75(3) .
F25 F25B 1.15(3) .
F25 F23B 1.63(3) .
F26 F26B 1.35(3) .
F26 F25B 1.66(3) .
O91A C94A 1.189(16) .
O91A O91A 1.591(19) 2_575
O91B C94B 1.30(2) .
C92 C94B 1.35(2) .
C92 C94A 1.638(16) .
C93 C94A 1.471(18) .
C93 C94B 1.645(16) .
C94A C94B 1.46(3) .
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
N Ir P1 C1 -82.9(3) .
P3 Ir P1 C1 1.1(2) .
P2 Ir P1 C1 103.4(2) .
Cl Ir P1 C1 -170.2(2) .
N Ir P1 C13 157.8(2) .
P3 Ir P1 C13 -118.13(19) .
P2 Ir P1 C13 -15.82(19) .
Cl Ir P1 C13 70.56(19) .
N Ir P1 C7 47.7(3) .
P3 Ir P1 C7 131.8(2) .
P2 Ir P1 C7 -125.9(2) .
Cl Ir P1 C7 -39.5(2) .
N Ir P2 C14 -149.6(7) .
P3 Ir P2 C14 100.82(19) .
Cl Ir P2 C14 -83.89(19) .
P1 Ir P2 C14 -4.09(19) .
N Ir P2 C15 -29.7(7) .
P3 Ir P2 C15 -139.3(2) .
Cl Ir P2 C15 36.0(2) .
P1 Ir P2 C15 115.8(2) .
N Ir P2 C21 89.3(7) .
P3 Ir P2 C21 -20.3(2) .
Cl Ir P2 C21 155.0(2) .
P1 Ir P2 C21 -125.2(2) .
N Ir P3 C33 -58.3(3) .
P2 Ir P3 C33 111.1(2) .
P1 Ir P3 C33 -158.4(2) .
N Ir P3 C27 171.9(2) .
P2 Ir P3 C27 -18.6(2) .
P1 Ir P3 C27 71.9(2) .
N Ir P3 C39 54.3(2) .
P2 Ir P3 C39 -136.2(2) .
P1 Ir P3 C39 -45.7(2) .
P3 Ir N C45 -40.1(5) .
P2 Ir N C45 -151.6(5) .
Cl Ir N C45 143.0(5) .
P1 Ir N C45 63.7(5) .
P3 Ir N C54 141.9(4) .
P2 Ir N C54 30.3(9) .
Cl Ir N C54 -35.1(4) .
P1 Ir N C54 -114.4(4) .
C13 P1 C1 C6 24.8(6) .
C7 P1 C1 C6 128.4(5) .
Ir P1 C1 C6 -92.2(5) .
C13 P1 C1 C2 -157.2(5) .
C7 P1 C1 C2 -53.6(5) .
Ir P1 C1 C2 85.8(5) .
C6 C1 C2 F1 179.5(5) .
P1 C1 C2 F1 1.3(8) .
C6 C1 C2 C3 1.3(9) .
P1 C1 C2 C3 -176.9(5) .
F1 C2 C3 F2 2.0(9) .
C1 C2 C3 F2 -179.7(6) .
F1 C2 C3 C4 -178.7(5) .
C1 C2 C3 C4 -0.4(10) .
F2 C3 C4 F3 -1.1(9) .
C2 C3 C4 F3 179.6(5) .
F2 C3 C4 C5 178.5(6) .
C2 C3 C4 C5 -0.8(9) .
F3 C4 C5 F4 0.8(9) .
C3 C4 C5 F4 -178.9(5) .
F3 C4 C5 C6 -179.3(5) .
C3 C4 C5 C6 1.0(9) .
F4 C5 C6 F5 -0.8(8) .
C4 C5 C6 F5 179.3(5) .
F4 C5 C6 C1 179.8(5) .
C4 C5 C6 C1 -0.1(9) .
C2 C1 C6 F5 179.7(5) .
P1 C1 C6 F5 -2.3(8) .
C2 C1 C6 C5 -1.0(8) .
P1 C1 C6 C5 177.0(4) .
C1 P1 C7 C8 110.8(5) .
C13 P1 C7 C8 -141.2(5) .
Ir P1 C7 C8 -30.9(6) .
C1 P1 C7 C12 -69.2(5) .
C13 P1 C7 C12 38.9(5) .
Ir P1 C7 C12 149.1(4) .
C12 C7 C8 F6 176.4(5) .
P1 C7 C8 F6 -3.5(8) .
C12 C7 C8 C9 -3.3(8) .
P1 C7 C8 C9 176.7(4) .
F6 C8 C9 F7 2.3(8) .
C7 C8 C9 F7 -178.0(5) .
F6 C8 C9 C10 -177.8(5) .
C7 C8 C9 C10 2.0(8) .
F7 C9 C10 F8 0.3(8) .
C8 C9 C10 F8 -179.6(5) .
F7 C9 C10 C11 178.8(5) .
C8 C9 C10 C11 -1.2(9) .
F8 C10 C11 F9 1.3(9) .
C9 C10 C11 F9 -177.1(5) .
F8 C10 C11 C12 -179.6(5) .
C9 C10 C11 C12 1.9(9) .
F9 C11 C12 F10 -3.3(9) .
C10 C11 C12 F10 177.6(6) .
F9 C11 C12 C7 175.6(5) .
C10 C11 C12 C7 -3.5(9) .
C8 C7 C12 F10 -177.1(5) .
P1 C7 C12 F10 2.9(8) .
C8 C7 C12 C11 4.0(9) .
P1 C7 C12 C11 -176.0(5) .
C1 P1 C13 C14 -94.1(4) .
C7 P1 C13 C14 164.3(4) .
Ir P1 C13 C14 38.6(4) .
P1 C13 C14 P2 -46.7(5) .
C15 P2 C14 C13 -92.4(4) .
C21 P2 C14 C13 162.4(4) .
Ir P2 C14 C13 29.4(4) .
C14 P2 C15 C20 -172.6(5) .
C21 P2 C15 C20 -64.6(5) .
Ir P2 C15 C20 67.9(5) .
C14 P2 C15 C16 10.2(6) .
C21 P2 C15 C16 118.2(5) .
Ir P2 C15 C16 -109.4(5) .
C20 C15 C16 F11 -179.8(5) .
P2 C15 C16 F11 -2.4(9) .
C20 C15 C16 C17 1.9(9) .
P2 C15 C16 C17 179.2(5) .
F11 C16 C17 F12 -2.3(9) .
C15 C16 C17 F12 176.2(5) .
F11 C16 C17 C18 -180.0(6) .
C15 C16 C17 C18 -1.5(10) .
F12 C17 C18 F13 1.4(9) .
C16 C17 C18 F13 179.1(6) .
F12 C17 C18 C19 -177.1(6) .
C16 C17 C18 C19 0.6(10) .
F13 C18 C19 F14 -0.2(10) .
C17 C18 C19 F14 178.3(6) .
F13 C18 C19 C20 -178.8(6) .
C17 C18 C19 C20 -0.3(10) .
F14 C19 C20 F15 0.2(9) .
C18 C19 C20 F15 178.7(6) .
F14 C19 C20 C15 -177.8(6) .
C18 C19 C20 C15 0.8(10) .
C16 C15 C20 F15 -179.4(5) .
P2 C15 C20 F15 3.1(8) .
C16 C15 C20 C19 -1.5(9) .
P2 C15 C20 C19 -179.0(5) .
C14 P2 C21 C26 -155.7(5) .
C15 P2 C21 C26 92.2(5) .
Ir P2 C21 C26 -32.4(6) .
C14 P2 C21 C22 26.8(5) .
C15 P2 C21 C22 -85.3(5) .
Ir P2 C21 C22 150.1(4) .
C26 C21 C22 F16 -178.0(5) .
P2 C21 C22 F16 -0.2(8) .
C26 C21 C22 C23 2.7(9) .
P2 C21 C22 C23 -179.5(5) .
F16 C22 C23 F17 -2.9(9) .
C21 C22 C23 F17 176.5(6) .
F16 C22 C23 C24 177.5(6) .
C21 C22 C23 C24 -3.1(11) .
F17 C23 C24 F18 1.5(11) .
C22 C23 C24 F18 -178.9(7) .
F17 C23 C24 C25 -178.0(7) .
C22 C23 C24 C25 1.6(11) .
F18 C24 C25 F19 -0.9(11) .
C23 C24 C25 F19 178.6(7) .
F18 C24 C25 C26 -179.4(6) .
C23 C24 C25 C26 0.1(11) .
C22 C21 C26 F20 -177.5(5) .
P2 C21 C26 F20 4.8(8) .
C22 C21 C26 C25 -1.0(9) .
P2 C21 C26 C25 -178.7(5) .
F19 C25 C26 F20 -2.2(9) .
C24 C25 C26 F20 176.4(6) .
F19 C25 C26 C21 -178.9(6) .
C24 C25 C26 C21 -0.3(10) .
C33 P3 C27 C32 3.1(5) .
C39 P3 C27 C32 -103.9(5) .
Ir P3 C27 C32 136.8(4) .
C33 P3 C27 C28 -179.0(4) .
C39 P3 C27 C28 73.9(5) .
Ir P3 C27 C28 -45.3(5) .
C32 C27 C28 C29 -1.9(8) .
P3 C27 C28 C29 -179.9(4) .
C27 C28 C29 C30 -0.3(9) .
C28 C29 C30 C31 2.0(10) .
C29 C30 C31 C32 -1.6(10) .
C28 C27 C32 C31 2.3(9) .
P3 C27 C32 C31 -179.9(5) .
C30 C31 C32 C27 -0.5(10) .
C27 P3 C33 C34 108.2(5) .
C39 P3 C33 C34 -143.6(5) .
Ir P3 C33 C34 -28.2(6) .
C27 P3 C33 C38 -70.6(6) .
C39 P3 C33 C38 37.6(6) .
Ir P3 C33 C38 153.0(5) .
C38 C33 C34 C35 0.5(9) .
P3 C33 C34 C35 -178.3(5) .
C33 C34 C35 C36 1.5(9) .
C34 C35 C36 C37 -2.4(11) .
C35 C36 C37 C38 1.4(12) .
C36 C37 C38 C33 0.6(12) .
C34 C33 C38 C37 -1.5(10) .
P3 C33 C38 C37 177.3(6) .
C33 P3 C39 C40 -104.0(5) .
C27 P3 C39 C40 6.2(6) .
Ir P3 C39 C40 134.4(5) .
C33 P3 C39 C44 69.2(5) .
C27 P3 C39 C44 179.4(5) .
Ir P3 C39 C44 -52.4(5) .
C44 C39 C40 C41 1.0(10) .
P3 C39 C40 C41 174.1(5) .
C39 C40 C41 C42 -2.1(11) .
C40 C41 C42 C43 1.2(12) .
C41 C42 C43 C44 1.0(11) .
C42 C43 C44 C39 -2.1(10) .
C42 C43 C44 C45 179.0(6) .
C40 C39 C44 C43 1.1(9) .
P3 C39 C44 C43 -172.2(5) .
C40 C39 C44 C45 180.0(6) .
P3 C39 C44 C45 6.6(8) .
C54 N C45 O 0.4(7) .
Ir N C45 O -177.9(4) .
C54 N C45 C44 179.8(6) .
Ir N C45 C44 1.5(10) .
C46 O C45 N -4.0(7) .
C46 O C45 C44 176.5(5) .
C43 C44 C45 N -155.3(6) .
C39 C44 C45 N 25.8(10) .
C43 C44 C45 O 24.1(8) .
C39 C44 C45 O -154.8(6) .
C45 O C46 C47 -109.2(6) .
C45 O C46 C54 5.5(6) .
O C46 C47 C48 119.9(6) .
C54 C46 C47 C48 7.3(7) .
C46 C47 C48 C49 174.2(6) .
C46 C47 C48 C53 -2.9(7) .
C53 C48 C49 C50 -0.7(10) .
C47 C48 C49 C50 -177.6(7) .
C48 C49 C50 C51 2.9(11) .
C49 C50 C51 C52 -2.8(10) .
C50 C51 C52 C53 0.7(9) .
C49 C48 C53 C52 -1.4(9) .
C47 C48 C53 C52 176.0(5) .
C49 C48 C53 C54 179.7(5) .
C47 C48 C53 C54 -3.0(7) .
C51 C52 C53 C48 1.4(8) .
C51 C52 C53 C54 -179.9(5) .
C48 C53 C54 N -105.1(5) .
C52 C53 C54 N 76.0(7) .
C48 C53 C54 C46 7.4(6) .
C52 C53 C54 C46 -171.5(5) .
C45 N C54 C53 116.7(6) .
Ir N C54 C53 -64.9(6) .
C45 N C54 C46 3.1(6) .
Ir N C54 C46 -178.5(4) .
O C46 C54 C53 -125.6(5) .
C47 C46 C54 C53 -8.9(6) .
O C46 C54 N -5.0(6) .
C47 C46 C54 N 111.7(5) .
F26B Sb1 F23 F24B -9(2) .
F25 Sb1 F23 F24B -168.0(19) .
F22 Sb1 F23 F24B 100.6(19) .
F21 Sb1 F23 F24B -79.2(19) .
F25B Sb1 F23 F24B -167(2) .
F24 Sb1 F23 F24B 14.6(19) .
F23B Sb1 F23 F24B -172(2) .
F25B Sb1 F23 F23B 5.0(16) .
F23 Sb1 F24 F26B -156.1(12) .
F22 Sb1 F24 F26B 113.2(12) .
F21 Sb1 F24 F26B -65.8(12) .
F25B Sb1 F24 F26B 25.5(17) .
F26 Sb1 F24 F26B 25.4(12) .
F23B Sb1 F24 F26B -162.9(16) .
F26B Sb1 F25 F23B -163.8(15) .
F23 Sb1 F25 F23B -3.7(11) .
F24B Sb1 F25 F23B -12.7(17) .
F22 Sb1 F25 F23B 87.1(10) .
F21 Sb1 F25 F23B -93.9(10) .
F25B Sb1 F25 F23B 177.7(16) .
F26 Sb1 F25 F23B 174.6(10) .
F24B Sb1 F26 F25B -168.9(18) .
F25 Sb1 F26 F25B 2.3(10) .
F22 Sb1 F26 F25B 93.7(9) .
F21 Sb1 F26 F25B -86.4(10) .
F24 Sb1 F26 F25B 179.9(10) .
F23B Sb1 F26 F25B 8.3(15) .
F24B F23 F23B F25 10(5) .
Sb1 F23 F23B F25 -4.7(13) .
F24B F23 F23B Sb1 14(4) .
F25B F25 F23B F23 9(4) .
Sb1 F25 F23B F23 4.7(13) .
F25B F25 F23B Sb1 4(3) .
F26B Sb1 F23B F23 -92(5) .
F24B Sb1 F23B F23 -4.7(13) .
F25 Sb1 F23B F23 -175.0(14) .
F22 Sb1 F23B F23 92.1(8) .
F21 Sb1 F23B F23 -88.5(8) .
F25B Sb1 F23B F23 -176.3(11) .
F26 Sb1 F23B F23 177.1(5) .
F24 Sb1 F23B F23 9.3(15) .
F26B Sb1 F23B F25 83(5) .
F23 Sb1 F23B F25 175.0(14) .
F24B Sb1 F23B F25 170.2(13) .
F22 Sb1 F23B F25 -92.9(7) .
F21 Sb1 F23B F25 86.5(7) .
F25B Sb1 F23B F25 -1.3(10) .
F26 Sb1 F23B F25 -8.0(15) .
F24 Sb1 F23B F25 -175.7(4) .
F23B F23 F24B F24 -37(6) .
Sb1 F23 F24B F24 -22(3) .
F23B F23 F24B Sb1 -14(4) .
F26B F24 F24B F23 53(4) .
Sb1 F24 F24B F23 24(3) .
F26B F24 F24B Sb1 29.4(14) .
F26B Sb1 F24B F23 173.2(17) .
F25 Sb1 F24B F23 16(2) .
F22 Sb1 F24B F23 -81.6(17) .
F21 Sb1 F24B F23 99.1(17) .
F25B Sb1 F24B F23 40(6) .
F26 Sb1 F24B F23 -175.8(7) .
F24 Sb1 F24B F23 -162(2) .
F23B Sb1 F24B F23 6.1(17) .
F26B Sb1 F24B F24 -24.6(12) .
F23 Sb1 F24B F24 162(2) .
F25 Sb1 F24B F24 178.0(4) .
F22 Sb1 F24B F24 80.6(7) .
F21 Sb1 F24B F24 -98.7(8) .
F25B Sb1 F24B F24 -158(4) .
F26 Sb1 F24B F24 -13.6(19) .
F23B Sb1 F24B F24 168.3(11) .
F23B F25 F25B F26 1(5) .
Sb1 F25 F25B F26 5(2) .
F23B F25 F25B Sb1 -4(3) .
F26B F26 F25B F25 -30(3) .
Sb1 F26 F25B F25 -5(2) .
F26B F26 F25B Sb1 -25.2(15) .
F26B Sb1 F25B F25 -165.6(14) .
F23 Sb1 F25B F25 -2.0(18) .
F24B Sb1 F25B F25 -32(5) .
F22 Sb1 F25B F25 90.3(11) .
F21 Sb1 F25B F25 -90.6(11) .
F26 Sb1 F25B F25 176.1(17) .
F24 Sb1 F25B F25 175.9(5) .
F23B Sb1 F25B F25 1.7(12) .
F26B Sb1 F25B F26 18.3(11) .
F23 Sb1 F25B F26 -178.0(5) .
F24B Sb1 F25B F26 152(5) .
F25 Sb1 F25B F26 -176.1(17) .
F22 Sb1 F25B F26 -85.8(7) .
F21 Sb1 F25B F26 93.3(7) .
F24 Sb1 F25B F26 -0.2(14) .
F23B Sb1 F25B F26 -174.4(10) .
F25B F26 F26B F24 83(3) .
Sb1 F26 F26B F24 56(2) .
F25B F26 F26B Sb1 26.6(15) .
F24B F24 F26B F26 -87(3) .
Sb1 F24 F26B F26 -57(2) .
F24B F24 F26B Sb1 -30.5(14) .
F23 Sb1 F26B F26 175.2(5) .
F24B Sb1 F26B F26 170.0(13) .
F25 Sb1 F26B F26 -31.8(16) .
F22 Sb1 F26B F26 71.4(11) .
F21 Sb1 F26B F26 -108.0(11) .
F25B Sb1 F26B F26 -20.9(12) .
F24 Sb1 F26B F26 142.3(16) .
F23B Sb1 F26B F26 -104(5) .
F23 Sb1 F26B F24 32.9(15) .
F24B Sb1 F26B F24 27.7(14) .
F25 Sb1 F26B F24 -174.1(4) .
F22 Sb1 F26B F24 -70.9(9) .
F21 Sb1 F26B F24 109.7(10) .
F25B Sb1 F26B F24 -163.2(11) .
F26 Sb1 F26B F24 -142.3(16) .
F23B Sb1 F26B F24 113(5) .
O91A O91A C94A C94B -10(3) 2_575
O91A O91A C94A C93 95(2) 2_575
O91A O91A C94A C92 -76.4(19) 2_575
C94B C93 C94A O91A -142(2) .
C94B C93 C94A C92 31.1(12) .
C94B C92 C94A O91A 135(2) .
C94B C92 C94A C93 -37.9(14) .
C94A C92 C94B O91B -131(2) .
C94A C92 C94B C93 35.1(12) .
O91A C94A C94B O91B 12(4) .
C93 C94A C94B O91B -114(3) .
C92 C94A C94B O91B 105(3) .
O91A C94A C94B C92 -93(3) .
C93 C94A C94B C92 141.5(14) .
O91A C94A C94B C93 126(3) .
C92 C94A C94B C93 -141.5(14) .
C94A C93 C94B O91B 123(3) .
C94A C93 C94B C92 -41.0(15) .
