#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:10:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178692 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/03/4080333.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_4080333
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         'C51 H51 Cl Ir N O P3, F6 Sb, C4 H10 O'
_chemical_formula_sum            'C55 H61 Cl F6 Ir N O2 P3 Sb'
_chemical_formula_weight         1324.37
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 105.6570(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.9530(10)
_cell_length_b                   13.0385(6)
_cell_length_c                   17.5487(8)
_cell_measurement_reflns_used    5389
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.69
_cell_measurement_theta_min      2.29
_cell_volume                     5277.3(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.935
_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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0877
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25294
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.74
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    3.236
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.46
_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            yellow
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       sheet
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.069
_refine_diff_density_max         4.140
_refine_diff_density_min         -2.614
_refine_diff_density_rms         0.229
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.009(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         12221
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.050
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0828P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1486
_reflns_number_gt                11109
_reflns_number_total             12221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om301088x_si_001.cif
_cod_data_source_block           cmpnd_13a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'C 2'
_cod_database_code               4080333
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 0.755749(11) 0.48565(2) 0.711594(15) 0.01762(9) Uani 1 1 d .
H H 0.797(4) 0.446(6) 0.796(5) 0.01(2) Uiso 1 1 d .
Cl Cl 0.72613(10) 0.59366(18) 0.58948(12) 0.0254(4) Uani 1 1 d .
N N 0.7532(3) 0.6228(7) 0.7785(4) 0.0232(16) Uani 1 1 d .
O O 0.7642(3) 0.7191(5) 0.8863(4) 0.0275(14) Uani 1 1 d .
P1 P 0.85177(9) 0.51135(16) 0.70561(12) 0.0197(5) Uani 1 1 d .
P2 P 0.75324(10) 0.3446(2) 0.63329(13) 0.0219(5) Uani 1 1 d .
P3 P 0.67305(10) 0.44852(18) 0.75220(13) 0.0206(5) Uani 1 1 d .
C1 C 0.9056(4) 0.4258(7) 0.7659(5) 0.0212(18) Uani 1 1 d .
C2 C 0.9047(4) 0.4022(8) 0.8441(5) 0.0261(19) Uani 1 1 d .
H2 H 0.8746 0.4281 0.8644 0.031 Uiso 1 1 calc R
C3 C 0.9475(4) 0.3418(8) 0.8908(5) 0.031(2) Uani 1 1 d .
H3 H 0.9468 0.3268 0.9436 0.038 Uiso 1 1 calc R
C4 C 0.9916(4) 0.3024(8) 0.8621(6) 0.034(2) Uani 1 1 d .
H4 H 1.0204 0.2595 0.8946 0.041 Uiso 1 1 calc R
C5 C 0.9936(4) 0.3258(8) 0.7859(6) 0.030(2) Uani 1 1 d .
H5 H 1.0238 0.2992 0.7661 0.036 Uiso 1 1 calc R
C6 C 0.9516(4) 0.3879(8) 0.7388(5) 0.0253(19) Uani 1 1 d .
H6 H 0.9538 0.4052 0.6872 0.030 Uiso 1 1 calc R
C7 C 0.8858(3) 0.6353(7) 0.7372(5) 0.0216(18) Uani 1 1 d .
C8 C 0.9144(4) 0.6515(8) 0.8177(6) 0.033(2) Uani 1 1 d .
H8 H 0.9131 0.6004 0.8557 0.039 Uiso 1 1 calc R
C9 C 0.9441(5) 0.7412(8) 0.8411(7) 0.038(3) Uani 1 1 d .
H9 H 0.9635 0.7514 0.8954 0.045 Uiso 1 1 calc R
C10 C 0.9461(5) 0.8166(9) 0.7869(8) 0.043(3) Uani 1 1 d .
H10 H 0.9668 0.8784 0.8037 0.051 Uiso 1 1 calc R
C11 C 0.9176(5) 0.8021(9) 0.7074(8) 0.040(3) Uani 1 1 d .
H11 H 0.9188 0.8539 0.6699 0.048 Uiso 1 1 calc R
C12 C 0.8875(4) 0.7116(8) 0.6831(6) 0.030(2) Uani 1 1 d .
H12 H 0.8678 0.7020 0.6288 0.036 Uiso 1 1 calc R
C13 C 0.8605(4) 0.5004(8) 0.6059(4) 0.025(2) Uani 1 1 d .
H13A H 0.8357 0.5525 0.5719 0.030 Uiso 1 1 calc R
H13B H 0.9013 0.5164 0.6078 0.030 Uiso 1 1 calc R
C13B C 0.8451(4) 0.3935(8) 0.5672(5) 0.027(2) Uani 1 1 d .
H13C H 0.8579 0.3903 0.5181 0.032 Uiso 1 1 calc R
H13D H 0.8666 0.3402 0.6037 0.032 Uiso 1 1 calc R
C14 C 0.7808(4) 0.3702(8) 0.5474(5) 0.0256(19) Uani 1 1 d .
H14A H 0.7726 0.3099 0.5119 0.031 Uiso 1 1 calc R
H14B H 0.7592 0.4292 0.5180 0.031 Uiso 1 1 calc R
C15 C 0.6811(4) 0.2992(8) 0.5818(5) 0.027(2) Uani 1 1 d .
C16 C 0.6413(4) 0.3719(9) 0.5385(6) 0.033(2) Uani 1 1 d .
H16 H 0.6518 0.4422 0.5394 0.040 Uiso 1 1 calc R
C17 C 0.5872(4) 0.3406(10) 0.4948(6) 0.037(2) Uani 1 1 d .
H17 H 0.5606 0.3893 0.4650 0.044 Uiso 1 1 calc R
C18 C 0.5713(4) 0.2378(11) 0.4942(6) 0.044(3) Uani 1 1 d .
H18 H 0.5338 0.2163 0.4644 0.053 Uiso 1 1 calc R
C19 C 0.6099(4) 0.1678(10) 0.5367(7) 0.039(3) Uani 1 1 d .
H19 H 0.5989 0.0976 0.5352 0.047 Uiso 1 1 calc R
C20 C 0.6650(4) 0.1967(8) 0.5824(6) 0.030(2) Uani 1 1 d .
H20 H 0.6908 0.1476 0.6130 0.036 Uiso 1 1 calc R
C21 C 0.7935(4) 0.2308(8) 0.6758(6) 0.029(2) Uani 1 1 d .
C22 C 0.8189(4) 0.2196(8) 0.7574(6) 0.029(2) Uani 1 1 d .
H22 H 0.8152 0.2739 0.7918 0.035 Uiso 1 1 calc R
C23 C 0.8493(4) 0.1316(8) 0.7899(7) 0.032(2) Uani 1 1 d .
H23 H 0.8648 0.1247 0.8455 0.038 Uiso 1 1 calc R
C24 C 0.8564(5) 0.0553(9) 0.7395(8) 0.041(3) Uani 1 1 d .
H24 H 0.8780 -0.0042 0.7602 0.049 Uiso 1 1 calc R
C25 C 0.8319(5) 0.0643(9) 0.6578(8) 0.043(3) Uani 1 1 d .
H25 H 0.8361 0.0100 0.6236 0.052 Uiso 1 1 calc R
C26 C 0.8019(4) 0.1510(8) 0.6268(6) 0.031(2) Uani 1 1 d .
H26 H 0.7866 0.1570 0.5711 0.037 Uiso 1 1 calc R
C27 C 0.6469(4) 0.3166(7) 0.7461(5) 0.0247(19) Uani 1 1 d .
C28 C 0.5904(4) 0.2904(7) 0.7075(5) 0.0238(18) Uani 1 1 d .
H28 H 0.5639 0.3417 0.6816 0.029 Uiso 1 1 calc R
C29 C 0.5724(4) 0.1894(8) 0.7064(6) 0.029(2) Uani 1 1 d .
H29 H 0.5330 0.1729 0.6820 0.035 Uiso 1 1 calc R
C30 C 0.6110(5) 0.1114(8) 0.7405(6) 0.034(2) Uani 1 1 d .
H30 H 0.5984 0.0420 0.7377 0.041 Uiso 1 1 calc R
C31 C 0.6677(5) 0.1365(9) 0.7784(7) 0.038(3) Uani 1 1 d .
H31 H 0.6946 0.0845 0.8019 0.046 Uiso 1 1 calc R
C32 C 0.6851(4) 0.2387(8) 0.7819(6) 0.027(2) Uani 1 1 d .
H32 H 0.7239 0.2559 0.8092 0.032 Uiso 1 1 calc R
C33 C 0.6064(4) 0.5214(7) 0.7162(5) 0.0208(17) Uani 1 1 d .
C34 C 0.5659(4) 0.5270(8) 0.7599(6) 0.0268(19) Uani 1 1 d .
H34 H 0.5746 0.4988 0.8116 0.032 Uiso 1 1 calc R
C35 C 0.5128(4) 0.5738(7) 0.7279(6) 0.029(2) Uani 1 1 d .
H35 H 0.4843 0.5750 0.7565 0.035 Uiso 1 1 calc R
C36 C 0.5017(4) 0.6185(9) 0.6542(7) 0.038(2) Uani 1 1 d .
H36 H 0.4653 0.6508 0.6322 0.045 Uiso 1 1 calc R
C37 C 0.5424(4) 0.6169(9) 0.6120(6) 0.034(2) Uani 1 1 d .
H37 H 0.5349 0.6503 0.5621 0.041 Uiso 1 1 calc R
C38 C 0.5942(4) 0.5666(8) 0.6425(5) 0.028(2) Uani 1 1 d .
H38 H 0.6217 0.5631 0.6125 0.034 Uiso 1 1 calc R
C39 C 0.6910(4) 0.4716(8) 0.8598(4) 0.024(2) Uani 1 1 d .
C40 C 0.6656(4) 0.4109(9) 0.9062(6) 0.031(2) Uani 1 1 d .
H40 H 0.6409 0.3557 0.8830 0.037 Uiso 1 1 calc R
C41 C 0.6765(5) 0.4311(10) 0.9873(6) 0.039(3) Uani 1 1 d .
H41 H 0.6594 0.3892 1.0191 0.047 Uiso 1 1 calc R
C42 C 0.7116(5) 0.5106(10) 1.0207(6) 0.047(3) Uani 1 1 d .
H42 H 0.7185 0.5233 1.0758 0.056 Uiso 1 1 calc R
C43 C 0.7365(4) 0.5712(9) 0.9774(5) 0.033(2) Uani 1 1 d .
H43 H 0.7599 0.6272 1.0020 0.039 Uiso 1 1 calc R
C44 C 0.7287(4) 0.5536(8) 0.8975(5) 0.0248(19) Uani 1 1 d .
C45 C 0.7505(4) 0.6291(7) 0.8504(5) 0.0238(18) Uani 1 1 d .
C46 C 0.7869(4) 0.7812(8) 0.8322(6) 0.030(2) Uani 1 1 d .
H46A H 0.8298 0.7785 0.8463 0.036 Uiso 1 1 calc R
H46B H 0.7744 0.8536 0.8323 0.036 Uiso 1 1 calc R
C47 C 0.7605(4) 0.7309(7) 0.7525(5) 0.0219(17) Uani 1 1 d .
H47 H 0.7887 0.7324 0.7196 0.026 Uiso 1 1 calc R
C48 C 0.7027(4) 0.7801(7) 0.7070(5) 0.0237(18) Uani 1 1 d .
H48 H 0.6842 0.7329 0.6624 0.028 Uiso 1 1 calc R
C49 C 0.6590(4) 0.7970(8) 0.7555(6) 0.030(2) Uani 1 1 d .
H49A H 0.6511 0.7315 0.7780 0.045 Uiso 1 1 calc R
H49B H 0.6229 0.8246 0.7212 0.045 Uiso 1 1 calc R
H49C H 0.6751 0.8456 0.7984 0.045 Uiso 1 1 calc R
C50 C 0.7160(4) 0.8794(8) 0.6707(6) 0.030(2) Uani 1 1 d .
H50A H 0.7326 0.9288 0.7129 0.045 Uiso 1 1 calc R
H50B H 0.6802 0.9075 0.6359 0.045 Uiso 1 1 calc R
H50C H 0.7439 0.8662 0.6400 0.045 Uiso 1 1 calc R
C60 C 0.8636(7) 0.4230(17) 1.0572(10) 0.080(5) Uani 1 1 d .
H60A H 0.8366 0.4634 1.0791 0.095 Uiso 1 1 calc R
H60B H 0.8948 0.3959 1.1018 0.095 Uiso 1 1 calc R
C61 C 0.8317(7) 0.3354(14) 1.0072(12) 0.080(6) Uani 1 1 d .
H61A H 0.8125 0.3605 0.9539 0.120 Uiso 1 1 calc R
H61B H 0.8025 0.3077 1.0315 0.120 Uiso 1 1 calc R
H61C H 0.8593 0.2813 1.0038 0.120 Uiso 1 1 calc R
C62 C 0.9191(13) 0.5601(15) 1.0547(12) 0.136(12) Uani 1 1 d .
H62A H 0.9202 0.5489 1.1109 0.163 Uiso 1 1 calc R
H62B H 0.9592 0.5513 1.0506 0.163 Uiso 1 1 calc R
C63 C 0.9051(9) 0.6542(16) 1.0387(12) 0.101(8) Uani 1 1 d .
H63A H 0.8920 0.6632 0.9812 0.151 Uiso 1 1 calc R
H63B H 0.9388 0.6980 1.0605 0.151 Uiso 1 1 calc R
H63C H 0.8738 0.6731 1.0622 0.151 Uiso 1 1 calc R
F1 F 0.5233(4) 0.8155(6) 0.4397(6) 0.065(2) Uani 1 1 d .
F2 F 0.4234(3) 0.9172(6) 0.4336(4) 0.0517(19) Uani 1 1 d .
F3 F 0.5183(3) 1.0176(5) 0.4366(3) 0.0346(15) Uani 1 1 d .
F4 F 0.5492(7) 0.6198(13) 0.0012(10) 0.063(4) Uiso 0.50 1 d PD
F5 F 0.4736(6) 0.3780(10) 0.0170(8) 0.042(3) Uiso 0.50 1 d PD
F6 F 0.4852(10) 0.5438(17) 0.0918(12) 0.085(6) Uiso 0.50 1 d PD
F7 F 0.5395(7) 0.4356(12) -0.0678(9) 0.055(4) Uiso 0.50 1 d PD
F8 F 0.4411(10) 0.540(2) -0.0750(14) 0.102(7) Uiso 0.50 1 d PD
F9 F 0.5775(7) 0.4518(13) 0.0766(10) 0.060(4) Uiso 0.50 1 d PD
O60 O 0.8860(5) 0.4816(10) 1.0114(5) 0.080(3) Uani 1 1 d .
Sb1 Sb 0.5000 0.91546(7) 0.5000 0.0295(2) Uani 1 2 d S
Sb2 Sb 0.5000 0.50069(9) 0.0000 0.0576(4) Uani 1 2 d SD
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_1
_geom_angle_site_symmetry_3
N Ir P2 175.9(2) . .
N Ir P3 81.6(2) . .
P2 Ir P3 97.47(8) . .
N Ir P1 94.5(2) . .
P2 Ir P1 87.44(8) . .
P3 Ir P1 164.72(7) . .
N Ir Cl 87.5(2) . .
P2 Ir Cl 89.01(8) . .
P3 Ir Cl 108.12(8) . .
P1 Ir Cl 86.35(7) . .
N Ir H 82(3) . .
P2 Ir H 102(3) . .
P3 Ir H 90(3) . .
P1 Ir H 75(3) . .
Cl Ir H 157(3) . .
C45 N C47 106.2(7) . .
C45 N Ir 127.4(7) . .
C47 N Ir 126.1(6) . .
C45 O C46 105.6(7) . .
C1 P1 C13 105.3(4) . .
C1 P1 C7 100.2(4) . .
C13 P1 C7 101.7(4) . .
C1 P1 Ir 115.8(3) . .
C13 P1 Ir 113.5(3) . .
C7 P1 Ir 118.3(3) . .
C21 P2 C15 105.4(5) . .
C21 P2 C14 102.6(5) . .
C15 P2 C14 99.0(4) . .
C21 P2 Ir 119.0(3) . .
C15 P2 Ir 115.3(3) . .
C14 P2 Ir 113.0(3) . .
C33 P3 C27 102.6(4) . .
C33 P3 C39 102.2(4) . .
C27 P3 C39 101.3(5) . .
C33 P3 Ir 121.6(3) . .
C27 P3 Ir 119.0(3) . .
C39 P3 Ir 107.2(3) . .
C6 C1 C2 118.1(8) . .
C6 C1 P1 121.2(7) . .
C2 C1 P1 120.4(7) . .
C3 C2 C1 120.1(9) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C2 C3 C4 120.9(9) . .
C2 C3 H3 119.6 . .
C4 C3 H3 119.6 . .
C3 C4 C5 119.9(9) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
C6 C5 C4 119.8(9) . .
C6 C5 H5 120.1 . .
C4 C5 H5 120.1 . .
C5 C6 C1 121.2(9) . .
C5 C6 H6 119.4 . .
C1 C6 H6 119.4 . .
C12 C7 C8 119.0(9) . .
C12 C7 P1 121.4(7) . .
C8 C7 P1 119.5(7) . .
C9 C8 C7 120.0(10) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 C10 120.8(10) . .
C8 C9 H9 119.6 . .
C10 C9 H9 119.6 . .
C9 C10 C11 119.8(10) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C10 C11 C12 119.9(11) . .
C10 C11 H11 120.1 . .
C12 C11 H11 120.1 . .
C7 C12 C11 120.5(10) . .
C7 C12 H12 119.7 . .
C11 C12 H12 119.7 . .
C13B C13 P1 114.5(6) . .
C13B C13 H13A 108.6 . .
P1 C13 H13A 108.6 . .
C13B C13 H13B 108.6 . .
P1 C13 H13B 108.6 . .
H13A C13 H13B 107.6 . .
C14 C13B C13 112.7(8) . .
C14 C13B H13C 109.0 . .
C13 C13B H13C 109.0 . .
C14 C13B H13D 109.0 . .
C13 C13B H13D 109.0 . .
H13C C13B H13D 107.8 . .
C13B C14 P2 114.7(6) . .
C13B C14 H14A 108.6 . .
P2 C14 H14A 108.6 . .
C13B C14 H14B 108.6 . .
P2 C14 H14B 108.6 . .
H14A C14 H14B 107.6 . .
C20 C15 C16 120.1(9) . .
C20 C15 P2 122.4(8) . .
C16 C15 P2 117.5(8) . .
C17 C16 C15 119.8(11) . .
C17 C16 H16 120.1 . .
C15 C16 H16 120.1 . .
C16 C17 C18 120.2(11) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C19 C18 C17 119.7(9) . .
C19 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
C18 C19 C20 121.8(11) . .
C18 C19 H19 119.1 . .
C20 C19 H19 119.1 . .
C15 C20 C19 118.4(11) . .
C15 C20 H20 120.8 . .
C19 C20 H20 120.8 . .
C26 C21 C22 117.0(10) . .
C26 C21 P2 120.3(8) . .
C22 C21 P2 122.7(8) . .
C23 C22 C21 122.5(10) . .
C23 C22 H22 118.7 . .
C21 C22 H22 118.7 . .
C24 C23 C22 118.3(10) . .
C24 C23 H23 120.9 . .
C22 C23 H23 120.9 . .
C23 C24 C25 120.7(11) . .
C23 C24 H24 119.6 . .
C25 C24 H24 119.6 . .
C26 C25 C24 120.3(10) . .
C26 C25 H25 119.9 . .
C24 C25 H25 119.8 . .
C25 C26 C21 121.1(11) . .
C25 C26 H26 119.4 . .
C21 C26 H26 119.4 . .
C28 C27 C32 118.4(9) . .
C28 C27 P3 122.5(7) . .
C32 C27 P3 119.1(7) . .
C29 C28 C27 120.2(9) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C28 C29 C30 121.3(9) . .
C28 C29 H29 119.3 . .
C30 C29 H29 119.3 . .
C31 C30 C29 119.0(10) . .
C31 C30 H30 120.5 . .
C29 C30 H30 120.5 . .
C30 C31 C32 119.6(10) . .
C30 C31 H31 120.2 . .
C32 C31 H31 120.2 . .
C31 C32 C27 121.5(9) . .
C31 C32 H32 119.2 . .
C27 C32 H32 119.2 . .
C38 C33 C34 119.4(8) . .
C38 C33 P3 119.7(7) . .
C34 C33 P3 120.9(7) . .
C35 C34 C33 120.1(9) . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C36 C35 C34 119.3(9) . .
C36 C35 H35 120.3 . .
C34 C35 H35 120.3 . .
C37 C36 C35 120.9(9) . .
C37 C36 H36 119.5 . .
C35 C36 H36 119.5 . .
C36 C37 C38 119.5(9) . .
C36 C37 H37 120.2 . .
C38 C37 H37 120.2 . .
C33 C38 C37 120.7(9) . .
C33 C38 H38 119.7 . .
C37 C38 H38 119.7 . .
C40 C39 C44 118.2(7) . .
C40 C39 P3 119.3(8) . .
C44 C39 P3 122.5(7) . .
C39 C40 C41 119.8(10) . .
C39 C40 H40 120.1 . .
C41 C40 H40 120.1 . .
C42 C41 C40 120.4(10) . .
C42 C41 H41 119.8 . .
C40 C41 H41 119.8 . .
C43 C42 C41 121.3(10) . .
C43 C42 H42 119.4 . .
C41 C42 H42 119.4 . .
C42 C43 C44 121.1(11) . .
C42 C43 H43 119.4 . .
C44 C43 H43 119.4 . .
C43 C44 C39 119.1(9) . .
C43 C44 C45 119.2(9) . .
C39 C44 C45 120.8(7) . .
N C45 O 116.8(8) . .
N C45 C44 129.0(9) . .
O C45 C44 113.8(8) . .
O C46 C47 102.9(8) . .
O C46 H46A 111.2 . .
C47 C46 H46A 111.2 . .
O C46 H46B 111.2 . .
C47 C46 H46B 111.2 . .
H46A C46 H46B 109.1 . .
N C47 C46 100.3(7) . .
N C47 C48 112.7(7) . .
C46 C47 C48 113.0(7) . .
N C47 H47 110.2 . .
C46 C47 H47 110.2 . .
C48 C47 H47 110.2 . .
C50 C48 C49 111.3(8) . .
C50 C48 C47 108.2(7) . .
C49 C48 C47 115.1(8) . .
C50 C48 H48 107.3 . .
C49 C48 H48 107.3 . .
C47 C48 H48 107.3 . .
C48 C49 H49A 109.5 . .
C48 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
C48 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
C48 C50 H50A 109.5 . .
C48 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
C48 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
O60 C60 C61 107.9(14) . .
O60 C60 H60A 110.1 . .
C61 C60 H60A 110.1 . .
O60 C60 H60B 110.1 . .
C61 C60 H60B 110.1 . .
H60A C60 H60B 108.4 . .
C60 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C60 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C63 C62 O60 120.6(19) . .
C63 C62 H62A 107.2 . .
O60 C62 H62A 107.2 . .
C63 C62 H62B 107.2 . .
O60 C62 H62B 107.2 . .
H62A C62 H62B 106.8 . .
C62 C63 H63A 109.5 . .
C62 C63 H63B 109.5 . .
H63A C63 H63B 109.5 . .
C62 C63 H63C 109.5 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
F8 F4 Sb2 56.9(10) 2_655 .
F7 F5 F5 131.1(12) 2_655 2_655
F7 F5 Sb2 75.5(10) 2_655 .
F5 F5 Sb2 64.3(4) 2_655 .
F7 F6 Sb2 68.2(10) 2_655 .
F5 F7 F6 125.8(15) 2_655 2_655
F5 F7 Sb2 64.4(9) 2_655 .
F6 F7 Sb2 63.0(9) 2_655 .
F9 F8 F4 126(2) 2_655 2_655
F9 F8 Sb2 87.6(16) 2_655 .
F4 F8 Sb2 70.7(11) 2_655 .
F8 F9 Sb2 56.2(13) 2_655 .
C60 O60 C62 110.9(16) . .
F1 Sb1 F1 90.8(5) . 2_656
F1 Sb1 F3 90.4(3) . .
F1 Sb1 F3 176.3(4) 2_656 .
F1 Sb1 F3 176.3(4) . 2_656
F1 Sb1 F3 90.4(3) 2_656 2_656
F3 Sb1 F3 88.7(4) . 2_656
F1 Sb1 F2 92.7(4) . .
F1 Sb1 F2 88.3(4) 2_656 .
F3 Sb1 F2 88.2(3) . .
F3 Sb1 F2 90.8(3) 2_656 .
F1 Sb1 F2 88.3(4) . 2_656
F1 Sb1 F2 92.7(4) 2_656 2_656
F3 Sb1 F2 90.8(3) . 2_656
F3 Sb1 F2 88.2(3) 2_656 2_656
F2 Sb1 F2 178.6(5) . 2_656
F8 Sb2 F8 145.7(17) 2_655 .
F8 Sb2 F5 97.9(10) 2_655 2_655
F8 Sb2 F5 113.1(9) . 2_655
F8 Sb2 F5 113.1(9) 2_655 .
F8 Sb2 F5 97.9(10) . .
F5 Sb2 F5 51.3(9) 2_655 .
F8 Sb2 F6 105.6(11) 2_655 2_655
F8 Sb2 F6 63.3(11) . 2_655
F5 Sb2 F6 88.1(8) 2_655 2_655
F5 Sb2 F6 126.0(8) . 2_655
F8 Sb2 F6 63.3(11) 2_655 .
F8 Sb2 F6 105.6(11) . .
F5 Sb2 F6 126.0(8) 2_655 .
F5 Sb2 F6 88.1(8) . .
F6 Sb2 F6 144.2(14) 2_655 .
F8 Sb2 F7 99.5(9) 2_655 .
F8 Sb2 F7 95.5(9) . .
F5 Sb2 F7 40.1(6) 2_655 .
F5 Sb2 F7 87.9(7) . .
F6 Sb2 F7 48.8(8) 2_655 .
F6 Sb2 F7 158.8(8) . .
F8 Sb2 F7 95.5(9) 2_655 2_655
F8 Sb2 F7 99.5(9) . 2_655
F5 Sb2 F7 87.9(7) 2_655 2_655
F5 Sb2 F7 40.1(6) . 2_655
F6 Sb2 F7 158.8(8) 2_655 2_655
F6 Sb2 F7 48.8(8) . 2_655
F7 Sb2 F7 127.2(10) . 2_655
F8 Sb2 F4 52.3(10) 2_655 .
F8 Sb2 F4 98.1(10) . .
F5 Sb2 F4 118.6(6) 2_655 .
F5 Sb2 F4 163.7(7) . .
F6 Sb2 F4 60.2(9) 2_655 .
F6 Sb2 F4 90.3(8) . .
F7 Sb2 F4 87.8(7) . .
F7 Sb2 F4 138.5(7) 2_655 .
F8 Sb2 F4 98.1(10) 2_655 2_655
F8 Sb2 F4 52.3(10) . 2_655
F5 Sb2 F4 163.7(7) 2_655 2_655
F5 Sb2 F4 118.6(6) . 2_655
F6 Sb2 F4 90.3(8) 2_655 2_655
F6 Sb2 F4 60.2(9) . 2_655
F7 Sb2 F4 138.5(7) . 2_655
F7 Sb2 F4 87.8(7) 2_655 2_655
F4 Sb2 F4 74.1(10) . 2_655
F8 Sb2 F9 171.1(10) 2_655 2_655
F8 Sb2 F9 36.2(9) . 2_655
F5 Sb2 F9 84.9(6) 2_655 2_655
F5 Sb2 F9 62.3(6) . 2_655
F6 Sb2 F9 82.8(8) 2_655 2_655
F6 Sb2 F9 108.3(8) . 2_655
F7 Sb2 F9 88.1(7) . 2_655
F7 Sb2 F9 76.1(7) 2_655 2_655
F4 Sb2 F9 133.2(7) . 2_655
F4 Sb2 F9 78.8(7) 2_655 2_655
F8 Sb2 F9 36.2(9) 2_655 .
F8 Sb2 F9 171.1(10) . .
F5 Sb2 F9 62.3(6) 2_655 .
F5 Sb2 F9 84.9(6) . .
F6 Sb2 F9 108.3(8) 2_655 .
F6 Sb2 F9 82.8(8) . .
F7 Sb2 F9 76.1(7) . .
F7 Sb2 F9 88.1(7) 2_655 .
F4 Sb2 F9 78.8(7) . .
F4 Sb2 F9 133.2(7) 2_655 .
F9 Sb2 F9 144.2(9) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ir N 2.149(8) .
Ir P2 2.287(2) .
Ir P3 2.330(2) .
Ir P1 2.354(2) .
Ir Cl 2.502(2) .
Ir H 1.63(9) .
N C45 1.283(12) .
N C47 1.507(12) .
O C45 1.330(11) .
O C46 1.461(13) .
P1 C1 1.814(9) .
P1 C13 1.823(8) .
P1 C7 1.828(9) .
P2 C21 1.816(10) .
P2 C15 1.820(9) .
P2 C14 1.831(10) .
P3 C33 1.818(9) .
P3 C27 1.823(10) .
P3 C39 1.844(8) .
C1 C6 1.402(13) .
C1 C2 1.411(12) .
C2 C3 1.375(13) .
C2 H2 0.9500 .
C3 C4 1.386(15) .
C3 H3 0.9500 .
C4 C5 1.385(15) .
C4 H4 0.9500 .
C5 C6 1.379(13) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C12 1.383(14) .
C7 C8 1.410(13) .
C8 C9 1.373(14) .
C8 H8 0.9500 .
C9 C10 1.379(18) .
C9 H9 0.9500 .
C10 C11 1.389(17) .
C10 H10 0.9500 .
C11 C12 1.390(15) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C13B 1.551(14) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13B C14 1.517(12) .
C13B H13C 0.9900 .
C13B H13D 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C20 1.390(14) .
C15 C16 1.412(15) .
C16 C17 1.377(14) .
C16 H16 0.9500 .
C17 C18 1.394(18) .
C17 H17 0.9500 .
C18 C19 1.368(19) .
C18 H18 0.9500 .
C19 C20 1.399(13) .
C19 H19 0.9500 .
C20 H20 0.9500 .
C21 C26 1.400(14) .
C21 C22 1.404(14) .
C22 C23 1.396(14) .
C22 H22 0.9500 .
C23 C24 1.371(16) .
C23 H23 0.9500 .
C24 C25 1.399(18) .
C24 H24 0.9500 .
C25 C26 1.371(16) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C27 C28 1.384(13) .
C27 C32 1.398(13) .
C28 C29 1.383(14) .
C28 H28 0.9500 .
C29 C30 1.396(15) .
C29 H29 0.9500 .
C30 C31 1.380(16) .
C30 H30 0.9500 .
C31 C32 1.393(15) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C38 1.377(12) .
C33 C34 1.393(12) .
C34 C35 1.386(13) .
C34 H34 0.9500 .
C35 C36 1.377(15) .
C35 H35 0.9500 .
C36 C37 1.376(15) .
C36 H36 0.9500 .
C37 C38 1.377(13) .
C37 H37 0.9500 .
C38 H38 0.9500 .
C39 C40 1.389(14) .
C39 C44 1.439(14) .
C40 C41 1.400(14) .
C40 H40 0.9500 .
C41 C42 1.362(17) .
C41 H41 0.9500 .
C42 C43 1.344(16) .
C42 H42 0.9500 .
C43 C44 1.382(11) .
C43 H43 0.9500 .
C44 C45 1.469(13) .
C46 C47 1.520(13) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 C48 1.539(12) .
C47 H47 1.0000 .
C48 C50 1.514(14) .
C48 C49 1.534(14) .
C48 H48 1.0000 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C60 O60 1.32(2) .
C60 C61 1.52(3) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 C63 1.28(3) .
C62 O60 1.39(2) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 H63A 0.9800 .
C63 H63B 0.9800 .
C63 H63C 0.9800 .
F1 Sb1 1.856(7) .
F2 Sb1 1.889(6) .
F3 Sb1 1.862(6) .
F4 F8 1.63(3) 2_655
F4 Sb2 1.946(16) .
F5 F7 1.268(19) 2_655
F5 F5 1.54(3) 2_655
F5 Sb2 1.775(13) .
F6 F7 1.54(2) 2_655
F6 Sb2 1.829(19) .
F7 F5 1.268(19) 2_655
F7 F6 1.54(2) 2_655
F7 Sb2 1.907(15) .
F8 F9 1.23(3) 2_655
F8 F4 1.63(3) 2_655
F8 Sb2 1.73(2) .
F9 F8 1.23(3) 2_655
F9 Sb2 2.077(16) .
Sb1 F1 1.856(7) 2_656
Sb1 F3 1.862(6) 2_656
Sb1 F2 1.889(6) 2_656
Sb2 F8 1.73(2) 2_655
Sb2 F5 1.775(13) 2_655
Sb2 F6 1.829(19) 2_655
Sb2 F7 1.907(15) 2_655
Sb2 F4 1.946(16) 2_655
Sb2 F9 2.077(16) 2_655
