#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:22:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180136 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/33/7103329.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_7103329
loop_
_publ_author_name
'Raynal, Matthieu'
'Cazin, Catherine S J'
'Vallée, Christophe'
'Olivier-Bourbigou, Hélène'
'Braunstein, Pierre'
_publ_section_title
;
 An unprecedented, figure-of-eight, dinuclear iridium(I) dicarbene and
 new iridium(III) 'pincer' complexes.
;
_journal_issue                   34
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3983
_journal_page_last               3985
_journal_paper_doi               10.1039/b808806c
_journal_year                    2008
_chemical_formula_moiety         'C52 H68 Ir2 N8, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C54 H71 F12 Ir2 N9 P2'
_chemical_formula_weight         1520.54
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 112.8690(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   46.8657(11)
_cell_length_b                   12.7769(4)
_cell_length_c                   20.6145(4)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      0.998
_cell_volume                     11373.6(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0878
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30420
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.66
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.817
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6000
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.724
_refine_diff_density_min         -1.836
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         11771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0469P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                8008
_reflns_number_total             11771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808806c.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7103329
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.675930(5) 0.16025(2) 0.990391(12) 0.02267(8) Uani 1 1 d . . .
Ir2 Ir 0.599861(6) 0.73374(2) 0.778447(12) 0.02323(8) Uani 1 1 d . . .
C1 C 0.68119(12) 0.0988(5) 0.9038(3) 0.0208(14) Uani 1 1 d . . .
C2 C 0.69866(14) -0.0051(6) 0.8379(3) 0.0305(16) Uani 1 1 d . . .
H2 H 0.7066 -0.0633 0.8234 0.037 Uiso 1 1 calc R . .
C3 C 0.69130(14) 0.0863(5) 0.8046(3) 0.0310(16) Uani 1 1 d . . .
H3 H 0.6932 0.1046 0.7628 0.037 Uiso 1 1 calc R . .
C4 C 0.69890(14) -0.0809(5) 0.9506(3) 0.0305(15) Uani 1 1 d . . .
H4A H 0.6849 -0.1391 0.9307 0.037 Uiso 1 1 calc R . .
H4B H 0.6951 -0.0548 0.9907 0.037 Uiso 1 1 calc R . .
C5 C 0.73216(15) -0.1197(6) 0.9754(4) 0.0405(18) Uani 1 1 d . . .
H5A H 0.7354 -0.1524 0.9369 0.061 Uiso 1 1 calc R . .
H5B H 0.7360 -0.1695 1.0127 0.061 Uiso 1 1 calc R . .
H5C H 0.7461 -0.0616 0.9923 0.061 Uiso 1 1 calc R . .
C6 C 0.67046(14) 0.2585(5) 0.8264(3) 0.0287(15) Uani 1 1 d . . .
H6A H 0.6851 0.2923 0.8104 0.034 Uiso 1 1 calc R . .
H6B H 0.6713 0.2948 0.8684 0.034 Uiso 1 1 calc R . .
C7 C 0.63814(13) 0.2697(5) 0.7699(3) 0.0219(14) Uani 1 1 d . . .
C8 C 0.62136(15) 0.1867(5) 0.7304(3) 0.0299(16) Uani 1 1 d . . .
H8 H 0.6297 0.1195 0.7383 0.036 Uiso 1 1 calc R . .
C9 C 0.59212(15) 0.2040(5) 0.6792(3) 0.0354(17) Uani 1 1 d . . .
H9 H 0.5810 0.1478 0.6525 0.043 Uiso 1 1 calc R . .
C10 C 0.57910(16) 0.3019(5) 0.6667(3) 0.0349(17) Uani 1 1 d . . .
H10 H 0.5595 0.3121 0.6317 0.042 Uiso 1 1 calc R . .
C11 C 0.59545(14) 0.3858(5) 0.7070(3) 0.0230(14) Uani 1 1 d . . .
C12 C 0.62497(14) 0.3687(5) 0.7584(3) 0.0248(14) Uani 1 1 d . . .
H12 H 0.6360 0.4246 0.7855 0.030 Uiso 1 1 calc R . .
C13 C 0.58075(14) 0.4928(5) 0.6969(3) 0.0292(15) Uani 1 1 d . . .
H13A H 0.5960 0.5450 0.6983 0.035 Uiso 1 1 calc R . .
H13B H 0.5640 0.4961 0.6509 0.035 Uiso 1 1 calc R . .
C14 C 0.57447(13) 0.6074(5) 0.7879(3) 0.0208(14) Uani 1 1 d . . .
C15 C 0.54125(14) 0.5069(5) 0.8149(3) 0.0340(16) Uani 1 1 d . . .
H15 H 0.5281 0.4842 0.8360 0.041 Uiso 1 1 calc R . .
C16 C 0.54826(14) 0.4554(5) 0.7671(3) 0.0332(16) Uani 1 1 d . . .
H16 H 0.5409 0.3901 0.7481 0.040 Uiso 1 1 calc R . .
C17 C 0.55495(15) 0.6801(5) 0.8768(3) 0.0346(17) Uani 1 1 d . . .
H17A H 0.5677 0.7396 0.8764 0.042 Uiso 1 1 calc R . .
H17B H 0.5631 0.6509 0.9239 0.042 Uiso 1 1 calc R . .
C18 C 0.52205(16) 0.7179(6) 0.8597(4) 0.052(2) Uani 1 1 d . . .
H18A H 0.5136 0.7454 0.8127 0.077 Uiso 1 1 calc R . .
H18B H 0.5222 0.7718 0.8923 0.077 Uiso 1 1 calc R . .
H18C H 0.5095 0.6605 0.8633 0.077 Uiso 1 1 calc R . .
C19 C 0.64239(14) 0.6711(5) 0.8388(3) 0.0275(15) Uani 1 1 d . . .
C20 C 0.69185(15) 0.6126(6) 0.8750(4) 0.0399(18) Uani 1 1 d . . .
H20 H 0.7106 0.5915 0.8739 0.048 Uiso 1 1 calc R . .
C21 C 0.68480(14) 0.6189(5) 0.9319(3) 0.0331(16) Uani 1 1 d . . .
H21 H 0.6978 0.6025 0.9779 0.040 Uiso 1 1 calc R . .
C22 C 0.66413(17) 0.6474(6) 0.7456(4) 0.0435(19) Uani 1 1 d . . .
H22A H 0.6757 0.7079 0.7408 0.052 Uiso 1 1 calc R . .
H22B H 0.6427 0.6565 0.7135 0.052 Uiso 1 1 calc R . .
C23 C 0.6769(2) 0.5509(7) 0.7247(4) 0.062(2) Uani 1 1 d . . .
H23A H 0.6991 0.5508 0.7479 0.093 Uiso 1 1 calc R . .
H23B H 0.6711 0.5506 0.6747 0.093 Uiso 1 1 calc R . .
H23C H 0.6687 0.4898 0.7384 0.093 Uiso 1 1 calc R . .
C24 C 0.63831(15) 0.6645(5) 0.9565(3) 0.0301(16) Uani 1 1 d . . .
H24A H 0.6214 0.7133 0.9353 0.036 Uiso 1 1 calc R . .
H24B H 0.6522 0.6946 1.0007 0.036 Uiso 1 1 calc R . .
C25 C 0.62540(14) 0.5636(5) 0.9720(3) 0.0258(15) Uani 1 1 d . . .
C26 C 0.61397(16) 0.5607(6) 1.0243(3) 0.0384(18) Uani 1 1 d . . .
H26 H 0.6162 0.6190 1.0529 0.046 Uiso 1 1 calc R . .
C27 C 0.59935(17) 0.4735(6) 1.0351(3) 0.0429(19) Uani 1 1 d . . .
H27 H 0.5917 0.4735 1.0704 0.051 Uiso 1 1 calc R . .
C28 C 0.59597(15) 0.3851(6) 0.9936(3) 0.0356(17) Uani 1 1 d . . .
H28 H 0.5856 0.3267 1.0004 0.043 Uiso 1 1 calc R . .
C29 C 0.60816(14) 0.3844(5) 0.9418(3) 0.0275(15) Uani 1 1 d . . .
C30 C 0.62278(13) 0.4734(5) 0.9328(3) 0.0253(15) Uani 1 1 d . . .
H30 H 0.6313 0.4729 0.8988 0.030 Uiso 1 1 calc R . .
C31 C 0.60607(15) 0.2897(5) 0.8963(3) 0.0310(16) Uani 1 1 d . . .
H31A H 0.5877 0.2966 0.8533 0.037 Uiso 1 1 calc R . .
H31B H 0.6239 0.2897 0.8834 0.037 Uiso 1 1 calc R . .
C32 C 0.62951(13) 0.1260(5) 0.9618(3) 0.0213(14) Uani 1 1 d . . .
C33 C 0.58566(14) 0.0515(5) 0.9603(3) 0.0322(16) Uani 1 1 d . . .
H33 H 0.5723 0.0034 0.9675 0.039 Uiso 1 1 calc R . .
C34 C 0.57793(14) 0.1428(5) 0.9270(3) 0.0286(15) Uani 1 1 d . . .
H34 H 0.5581 0.1706 0.9067 0.034 Uiso 1 1 calc R . .
C35 C 0.63524(16) -0.0523(5) 1.0144(4) 0.0369(17) Uani 1 1 d . . .
H35A H 0.6565 -0.0323 1.0423 0.044 Uiso 1 1 calc R . .
H35B H 0.6356 -0.0980 0.9771 0.044 Uiso 1 1 calc R . .
C36 C 0.62302(19) -0.1130(6) 1.0603(4) 0.055(2) Uani 1 1 d . . .
H36A H 0.6229 -0.0690 1.0979 0.082 Uiso 1 1 calc R . .
H36B H 0.6360 -0.1726 1.0795 0.082 Uiso 1 1 calc R . .
H36C H 0.6023 -0.1361 1.0328 0.082 Uiso 1 1 calc R . .
C37 C 0.67471(14) 0.2734(5) 1.0707(3) 0.0302(16) Uani 1 1 d . . .
H37 H 0.6549 0.2906 1.0391 0.036 Uiso 1 1 calc R . .
C38 C 0.67945(15) 0.1739(6) 1.0996(3) 0.0355(18) Uani 1 1 d . . .
H38 H 0.6621 0.1311 1.0877 0.043 Uiso 1 1 calc R . .
C39 C 0.70987(15) 0.1276(6) 1.1486(3) 0.0426(19) Uani 1 1 d . . .
H39A H 0.7077 0.0522 1.1501 0.051 Uiso 1 1 calc R . .
H39B H 0.7149 0.1545 1.1957 0.051 Uiso 1 1 calc R . .
C40 C 0.73671(15) 0.1530(6) 1.1254(3) 0.0389(18) Uani 1 1 d . . .
H40A H 0.7456 0.2201 1.1450 0.047 Uiso 1 1 calc R . .
H40B H 0.7527 0.1004 1.1443 0.047 Uiso 1 1 calc R . .
C41 C 0.72652(13) 0.1569(5) 1.0462(3) 0.0295(16) Uani 1 1 d . . .
H41 H 0.7259 0.0946 1.0223 0.035 Uiso 1 1 calc R . .
C42 C 0.71799(13) 0.2495(5) 1.0071(3) 0.0276(16) Uani 1 1 d . . .
H42 H 0.7130 0.2446 0.9589 0.033 Uiso 1 1 calc R . .
C43 C 0.71617(16) 0.3554(6) 1.0359(4) 0.0396(18) Uani 1 1 d . . .
H43A H 0.7053 0.4021 0.9970 0.048 Uiso 1 1 calc R . .
H43B H 0.7370 0.3824 1.0598 0.048 Uiso 1 1 calc R . .
C44 C 0.69984(16) 0.3563(6) 1.0873(3) 0.0388(18) Uani 1 1 d . . .
H44A H 0.7151 0.3451 1.1347 0.047 Uiso 1 1 calc R . .
H44B H 0.6907 0.4247 1.0861 0.047 Uiso 1 1 calc R . .
C45 C 0.5780(2) 0.8191(6) 0.6314(4) 0.054(2) Uani 1 1 d . . .
H45A H 0.5623 0.8572 0.5937 0.065 Uiso 1 1 calc R . .
H45B H 0.5856 0.7638 0.6101 0.065 Uiso 1 1 calc R . .
C46 C 0.60486(19) 0.8939(6) 0.6702(4) 0.051(2) Uani 1 1 d . . .
H46A H 0.6188 0.8961 0.6455 0.061 Uiso 1 1 calc R . .
H46B H 0.5967 0.9639 0.6694 0.061 Uiso 1 1 calc R . .
C47 C 0.62270(16) 0.8620(5) 0.7449(3) 0.0353(17) Uani 1 1 d . . .
H47 H 0.6392 0.8165 0.7532 0.042 Uiso 1 1 calc R . .
C48 C 0.61685(15) 0.8942(5) 0.8037(3) 0.0320(16) Uani 1 1 d . . .
H48 H 0.6306 0.8718 0.8476 0.038 Uiso 1 1 calc R . .
C49 C 0.59037(16) 0.9613(5) 0.8018(4) 0.0428(19) Uani 1 1 d . . .
H49A H 0.5956 1.0340 0.7983 0.051 Uiso 1 1 calc R . .
H49B H 0.5878 0.9531 0.8459 0.051 Uiso 1 1 calc R . .
C50 C 0.55944(16) 0.9374(5) 0.7412(4) 0.0430(19) Uani 1 1 d . . .
H50A H 0.5426 0.9629 0.7531 0.052 Uiso 1 1 calc R . .
H50B H 0.5585 0.9735 0.6991 0.052 Uiso 1 1 calc R . .
C51 C 0.55569(14) 0.8212(5) 0.7271(3) 0.0353(17) Uani 1 1 d . . .
H51 H 0.5477 0.7813 0.7539 0.042 Uiso 1 1 calc R . .
C52 C 0.56341(16) 0.7703(5) 0.6769(3) 0.0385(18) Uani 1 1 d . . .
H52 H 0.5591 0.6991 0.6709 0.046 Uiso 1 1 calc R . .
C53 C 0.52028(18) 0.1243(7) 0.5287(4) 0.049(2) Uani 1 1 d . . .
C54 C 0.49733(18) 0.1753(6) 0.5469(4) 0.055(2) Uani 1 1 d . . .
H54A H 0.4838 0.1239 0.5536 0.083 Uiso 1 1 calc R . .
H54B H 0.4855 0.2221 0.5097 0.083 Uiso 1 1 calc R . .
H54C H 0.5072 0.2143 0.5896 0.083 Uiso 1 1 calc R . .
N1 N 0.69239(11) 0.0022(4) 0.8978(2) 0.0251(12) Uani 1 1 d . . .
N2 N 0.68018(12) 0.1493(4) 0.8449(2) 0.0261(12) Uani 1 1 d . . .
N3 N 0.56861(11) 0.5177(4) 0.7510(3) 0.0244(12) Uani 1 1 d . . .
N4 N 0.55727(11) 0.6007(4) 0.8273(3) 0.0282(13) Uani 1 1 d . . .
N5 N 0.66548(11) 0.6439(4) 0.8179(3) 0.0294(13) Uani 1 1 d . . .
N6 N 0.61781(11) 0.0416(4) 0.9825(2) 0.0236(12) Uani 1 1 d . . .
N7 N 0.60476(11) 0.1885(4) 0.9283(2) 0.0231(12) Uani 1 1 d . . .
N8 N 0.65485(11) 0.6541(4) 0.9102(3) 0.0275(12) Uani 1 1 d . . .
N9 N 0.53870(18) 0.0836(7) 0.5168(5) 0.094(3) Uani 1 1 d . . .
P1 P 0.5000 0.1824(2) 0.7500 0.0316(6) Uani 1 2 d S . .
P2 P 0.5000 0.5000 0.5000 0.0406(7) Uani 1 2 d S . .
F1 F 0.48972(9) 0.0938(3) 0.69048(19) 0.0455(11) Uani 1 1 d . . .
F2 F 0.48943(10) 0.2713(3) 0.6905(2) 0.0461(11) Uani 1 1 d . . .
F3 F 0.46604(9) 0.1831(3) 0.7511(2) 0.0504(11) Uani 1 1 d . . .
F4 F 0.47443(10) 0.4127(4) 0.4620(2) 0.0681(14) Uani 1 1 d . . .
F5 F 0.50042(11) 0.4666(4) 0.5747(2) 0.0728(15) Uani 1 1 d . . .
F6 F 0.47348(10) 0.5833(4) 0.4907(2) 0.0636(13) Uani 1 1 d . . .
P3A P 0.72463(10) 0.2274(4) 0.6623(2) 0.0359(10) Uiso 0.50 1 d P A 1
F7A F 0.7340(3) 0.1300(10) 0.6297(6) 0.098(4) Uiso 0.50 1 d P A 1
F8A F 0.7180(3) 0.3184(13) 0.7112(7) 0.112(5) Uiso 0.50 1 d P A 1
F9A F 0.6964(2) 0.1580(8) 0.6528(5) 0.075(3) Uiso 0.50 1 d P A 1
F10A F 0.7401(3) 0.1693(9) 0.7328(6) 0.066(3) Uiso 0.50 1 d P A 1
F11A F 0.7082(2) 0.2710(9) 0.5799(5) 0.062(3) Uiso 0.50 1 d P A 1
F12A F 0.7552(4) 0.2830(13) 0.6714(8) 0.101(5) Uiso 0.50 1 d P A 1
P3B P 0.71620(10) 0.2709(4) 0.6551(2) 0.0402(11) Uiso 0.50 1 d P B 2
F7B F 0.7019(4) 0.1794(15) 0.6002(10) 0.165(7) Uiso 0.50 1 d P B 2
F8B F 0.7301(3) 0.3644(11) 0.6993(7) 0.106(4) Uiso 0.50 1 d P B 2
F9B F 0.6848(3) 0.2838(10) 0.6554(7) 0.108(4) Uiso 0.50 1 d P B 2
F10B F 0.7095(3) 0.3440(12) 0.5976(8) 0.124(5) Uiso 0.50 1 d P B 2
F11B F 0.7528(4) 0.2421(13) 0.6556(8) 0.107(6) Uiso 0.50 1 d P B 2
F12B F 0.7287(4) 0.2087(15) 0.7298(9) 0.133(6) Uiso 0.50 1 d P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
P P 0.1023 0.0942 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 C32 98.1(2) . . ?
C1 Ir1 C42 86.1(2) . . ?
C32 Ir1 C42 160.0(2) . . ?
C1 Ir1 C41 88.8(2) . . ?
C32 Ir1 C41 161.2(2) . . ?
C42 Ir1 C41 37.3(2) . . ?
C1 Ir1 C38 159.2(2) . . ?
C32 Ir1 C38 87.7(2) . . ?
C42 Ir1 C38 95.3(2) . . ?
C41 Ir1 C38 80.2(2) . . ?
C1 Ir1 C37 161.3(2) . . ?
C32 Ir1 C37 91.2(2) . . ?
C42 Ir1 C37 79.9(2) . . ?
C41 Ir1 C37 87.6(2) . . ?
C38 Ir1 C37 36.5(2) . . ?
C19 Ir2 C14 95.6(2) . . ?
C19 Ir2 C52 151.5(3) . . ?
C14 Ir2 C52 89.6(2) . . ?
C19 Ir2 C48 92.5(2) . . ?
C14 Ir2 C48 152.0(2) . . ?
C52 Ir2 C48 96.0(3) . . ?
C19 Ir2 C47 90.2(2) . . ?
C14 Ir2 C47 168.2(2) . . ?
C52 Ir2 C47 80.5(3) . . ?
C48 Ir2 C47 37.2(2) . . ?
C19 Ir2 C51 170.5(2) . . ?
C14 Ir2 C51 88.5(2) . . ?
C52 Ir2 C51 36.6(2) . . ?
C48 Ir2 C51 80.1(2) . . ?
C47 Ir2 C51 87.3(3) . . ?
N2 C1 N1 103.2(5) . . ?
N2 C1 Ir1 128.4(4) . . ?
N1 C1 Ir1 127.3(4) . . ?
C3 C2 N1 107.4(6) . . ?
C3 C2 H2 126.3 . . ?
N1 C2 H2 126.3 . . ?
C2 C3 N2 106.4(5) . . ?
C2 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
N1 C4 C5 112.1(5) . . ?
N1 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
N1 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 C7 113.9(5) . . ?
N2 C6 H6A 108.8 . . ?
C7 C6 H6A 108.8 . . ?
N2 C6 H6B 108.8 . . ?
C7 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C8 C7 C12 119.1(6) . . ?
C8 C7 C6 123.4(6) . . ?
C12 C7 C6 117.5(5) . . ?
C7 C8 C9 119.6(6) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 121.7(6) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 119.3(6) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 119.1(6) . . ?
C10 C11 C13 120.0(6) . . ?
C12 C11 C13 120.8(6) . . ?
C7 C12 C11 121.1(6) . . ?
C7 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
N3 C13 C11 112.5(5) . . ?
N3 C13 H13A 109.1 . . ?
C11 C13 H13A 109.1 . . ?
N3 C13 H13B 109.1 . . ?
C11 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
N3 C14 N4 104.3(5) . . ?
N3 C14 Ir2 127.9(4) . . ?
N4 C14 Ir2 127.5(5) . . ?
C16 C15 N4 107.1(6) . . ?
C16 C15 H15 126.5 . . ?
N4 C15 H15 126.5 . . ?
C15 C16 N3 106.6(6) . . ?
C15 C16 H16 126.7 . . ?
N3 C16 H16 126.7 . . ?
N4 C17 C18 113.6(5) . . ?
N4 C17 H17A 108.8 . . ?
C18 C17 H17A 108.8 . . ?
N4 C17 H17B 108.8 . . ?
C18 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 N8 103.9(5) . . ?
N5 C19 Ir2 127.8(4) . . ?
N8 C19 Ir2 128.1(5) . . ?
C21 C20 N5 106.4(6) . . ?
C21 C20 H20 126.8 . . ?
N5 C20 H20 126.8 . . ?
C20 C21 N8 107.7(6) . . ?
C20 C21 H21 126.2 . . ?
N8 C21 H21 126.2 . . ?
N5 C22 C23 113.6(6) . . ?
N5 C22 H22A 108.8 . . ?
C23 C22 H22A 108.8 . . ?
N5 C22 H22B 108.8 . . ?
C23 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N8 C24 C25 114.9(5) . . ?
N8 C24 H24A 108.5 . . ?
C25 C24 H24A 108.5 . . ?
N8 C24 H24B 108.5 . . ?
C25 C24 H24B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C26 C25 C30 117.4(6) . . ?
C26 C25 C24 119.9(6) . . ?
C30 C25 C24 122.6(5) . . ?
C27 C26 C25 121.3(7) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 120.4(6) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C29 119.7(7) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 118.2(6) . . ?
C30 C29 C31 119.5(5) . . ?
C28 C29 C31 122.3(6) . . ?
C29 C30 C25 122.9(6) . . ?
C29 C30 H30 118.6 . . ?
C25 C30 H30 118.6 . . ?
N7 C31 C29 115.6(5) . . ?
N7 C31 H31A 108.4 . . ?
C29 C31 H31A 108.4 . . ?
N7 C31 H31B 108.4 . . ?
C29 C31 H31B 108.4 . . ?
H31A C31 H31B 107.4 . . ?
N6 C32 N7 105.0(5) . . ?
N6 C32 Ir1 126.1(4) . . ?
N7 C32 Ir1 128.2(4) . . ?
C34 C33 N6 106.9(6) . . ?
C34 C33 H33 126.6 . . ?
N6 C33 H33 126.6 . . ?
C33 C34 N7 107.3(5) . . ?
C33 C34 H34 126.3 . . ?
N7 C34 H34 126.3 . . ?
N6 C35 C36 115.3(6) . . ?
N6 C35 H35A 108.5 . . ?
C36 C35 H35A 108.5 . . ?
N6 C35 H35B 108.5 . . ?
C36 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C44 124.2(6) . . ?
C38 C37 Ir1 71.1(4) . . ?
C44 C37 Ir1 112.3(4) . . ?
C38 C37 H37 117.9 . . ?
C44 C37 H37 117.9 . . ?
Ir1 C37 H37 86.5 . . ?
C37 C38 C39 126.8(6) . . ?
C37 C38 Ir1 72.3(3) . . ?
C39 C38 Ir1 109.2(4) . . ?
C37 C38 H38 116.6 . . ?
C39 C38 H38 116.6 . . ?
Ir1 C38 H38 88.4 . . ?
C38 C39 C40 112.4(5) . . ?
C38 C39 H39A 109.1 . . ?
C40 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
C40 C39 H39B 109.1 . . ?
H39A C39 H39B 107.9 . . ?
C41 C40 C39 112.8(5) . . ?
C41 C40 H40A 109.0 . . ?
C39 C40 H40A 109.0 . . ?
C41 C40 H40B 109.0 . . ?
C39 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C42 C41 C40 123.3(6) . . ?
C42 C41 Ir1 70.9(3) . . ?
C40 C41 Ir1 112.9(4) . . ?
C42 C41 H41 118.4 . . ?
C40 C41 H41 118.4 . . ?
Ir1 C41 H41 86.2 . . ?
C41 C42 C43 125.8(6) . . ?
C41 C42 Ir1 71.8(3) . . ?
C43 C42 Ir1 110.4(4) . . ?
C41 C42 H42 117.1 . . ?
C43 C42 H42 117.1 . . ?
Ir1 C42 H42 87.7 . . ?
C42 C43 C44 113.8(6) . . ?
C42 C43 H43A 108.8 . . ?
C44 C43 H43A 108.8 . . ?
C42 C43 H43B 108.8 . . ?
C44 C43 H43B 108.8 . . ?
H43A C43 H43B 107.7 . . ?
C37 C44 C43 113.0(5) . . ?
C37 C44 H44A 109.0 . . ?
C43 C44 H44A 109.0 . . ?
C37 C44 H44B 109.0 . . ?
C43 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C52 C45 C46 114.6(6) . . ?
C52 C45 H45A 108.6 . . ?
C46 C45 H45A 108.6 . . ?
C52 C45 H45B 108.6 . . ?
C46 C45 H45B 108.6 . . ?
H45A C45 H45B 107.6 . . ?
C47 C46 C45 112.5(6) . . ?
C47 C46 H46A 109.1 . . ?
C45 C46 H46A 109.1 . . ?
C47 C46 H46B 109.1 . . ?
C45 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
C48 C47 C46 126.2(7) . . ?
C48 C47 Ir2 70.5(4) . . ?
C46 C47 Ir2 112.3(5) . . ?
C48 C47 H47 116.9 . . ?
C46 C47 H47 116.9 . . ?
Ir2 C47 H47 87.1 . . ?
C47 C48 C49 125.7(6) . . ?
C47 C48 Ir2 72.3(4) . . ?
C49 C48 Ir2 108.0(4) . . ?
C47 C48 H48 117.2 . . ?
C49 C48 H48 117.2 . . ?
Ir2 C48 H48 89.7 . . ?
C48 C49 C50 114.8(5) . . ?
C48 C49 H49A 108.6 . . ?
C50 C49 H49A 108.6 . . ?
C48 C49 H49B 108.6 . . ?
C50 C49 H49B 108.6 . . ?
H49A C49 H49B 107.5 . . ?
C51 C50 C49 110.8(5) . . ?
C51 C50 H50A 109.5 . . ?
C49 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C52 C51 C50 124.1(7) . . ?
C52 C51 Ir2 69.8(4) . . ?
C50 C51 Ir2 112.7(4) . . ?
C52 C51 H51 117.9 . . ?
C50 C51 H51 117.9 . . ?
Ir2 C51 H51 87.6 . . ?
C51 C52 C45 126.1(7) . . ?
C51 C52 Ir2 73.6(4) . . ?
C45 C52 Ir2 108.2(5) . . ?
C51 C52 H52 116.9 . . ?
C45 C52 H52 116.9 . . ?
Ir2 C52 H52 88.1 . . ?
N9 C53 C54 177.6(10) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C1 N1 C2 111.5(5) . . ?
C1 N1 C4 124.3(5) . . ?
C2 N1 C4 124.1(5) . . ?
C1 N2 C3 111.5(5) . . ?
C1 N2 C6 125.5(5) . . ?
C3 N2 C6 122.9(5) . . ?
C14 N3 C16 111.4(5) . . ?
C14 N3 C13 124.0(5) . . ?
C16 N3 C13 124.4(5) . . ?
C14 N4 C15 110.6(5) . . ?
C14 N4 C17 126.5(5) . . ?
C15 N4 C17 123.0(5) . . ?
C19 N5 C20 111.1(5) . . ?
C19 N5 C22 126.1(5) . . ?
C20 N5 C22 122.7(6) . . ?
C32 N6 C33 110.0(5) . . ?
C32 N6 C35 125.1(5) . . ?
C33 N6 C35 124.4(5) . . ?
C32 N7 C34 110.8(5) . . ?
C32 N7 C31 124.9(5) . . ?
C34 N7 C31 124.3(5) . . ?
C21 N8 C19 110.8(5) . . ?
C21 N8 C24 123.8(5) . . ?
C19 N8 C24 125.3(5) . . ?
F1 P1 F1 89.9(3) . 2_656 ?
F1 P1 F3 89.9(2) . 2_656 ?
F1 P1 F3 90.6(2) 2_656 2_656 ?
F1 P1 F3 90.6(2) . . ?
F1 P1 F3 89.9(2) 2_656 . ?
F3 P1 F3 179.4(4) 2_656 . ?
F1 P1 F2 179.5(2) . 2_656 ?
F1 P1 F2 90.18(19) 2_656 2_656 ?
F3 P1 F2 89.7(2) 2_656 2_656 ?
F3 P1 F2 89.9(2) . 2_656 ?
F1 P1 F2 90.18(19) . . ?
F1 P1 F2 179.5(2) 2_656 . ?
F3 P1 F2 89.9(2) 2_656 . ?
F3 P1 F2 89.7(2) . . ?
F2 P1 F2 89.7(3) 2_656 . ?
F6 P2 F6 180.0(3) 5_666 . ?
F6 P2 F5 90.7(2) 5_666 5_666 ?
F6 P2 F5 89.3(2) . 5_666 ?
F6 P2 F5 89.3(2) 5_666 . ?
F6 P2 F5 90.7(2) . . ?
F5 P2 F5 180.0(4) 5_666 . ?
F6 P2 F4 90.4(2) 5_666 5_666 ?
F6 P2 F4 89.6(2) . 5_666 ?
F5 P2 F4 90.7(3) 5_666 5_666 ?
F5 P2 F4 89.3(3) . 5_666 ?
F6 P2 F4 89.6(2) 5_666 . ?
F6 P2 F4 90.4(2) . . ?
F5 P2 F4 89.3(3) 5_666 . ?
F5 P2 F4 90.7(3) . . ?
F4 P2 F4 180.0(4) 5_666 . ?
F12A P3A F9A 172.3(8) . . ?
F12A P3A F10A 91.9(7) . . ?
F9A P3A F10A 84.8(6) . . ?
F12A P3A F7A 90.9(8) . . ?
F9A P3A F7A 81.8(6) . . ?
F10A P3A F7A 85.1(7) . . ?
F12A P3A F8A 89.3(8) . . ?
F9A P3A F8A 97.2(7) . . ?
F10A P3A F8A 83.9(7) . . ?
F7A P3A F8A 169.0(8) . . ?
F12A P3A F11A 90.5(7) . . ?
F9A P3A F11A 91.7(6) . . ?
F10A P3A F11A 170.4(7) . . ?
F7A P3A F11A 85.6(6) . . ?
F8A P3A F11A 105.5(7) . . ?
F10B P3B F9B 91.8(8) . . ?
F10B P3B F8B 83.5(8) . . ?
F9B P3B F8B 96.1(8) . . ?
F10B P3B F7B 89.7(9) . . ?
F9B P3B F7B 86.5(9) . . ?
F8B P3B F7B 172.8(10) . . ?
F10B P3B F12B 167.5(9) . . ?
F9B P3B F12B 92.5(8) . . ?
F8B P3B F12B 84.3(8) . . ?
F7B P3B F12B 102.3(10) . . ?
F10B P3B F11B 92.4(8) . . ?
F9B P3B F11B 174.3(9) . . ?
F8B P3B F11B 88.3(8) . . ?
F7B P3B F11B 89.5(9) . . ?
F12B P3B F11B 84.2(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C1 2.050(6) . ?
Ir1 C32 2.068(6) . ?
Ir1 C42 2.185(6) . ?
Ir1 C41 2.197(6) . ?
Ir1 C38 2.200(6) . ?
Ir1 C37 2.215(6) . ?
Ir2 C19 2.058(6) . ?
Ir2 C14 2.059(6) . ?
Ir2 C52 2.177(6) . ?
Ir2 C48 2.187(6) . ?
Ir2 C47 2.210(6) . ?
Ir2 C51 2.225(6) . ?
C1 N2 1.361(7) . ?
C1 N1 1.365(7) . ?
C2 C3 1.330(9) . ?
C2 N1 1.380(7) . ?
C2 H2 0.9300 . ?
C3 N2 1.394(7) . ?
C3 H3 0.9300 . ?
C4 N1 1.466(7) . ?
C4 C5 1.522(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 N2 1.471(7) . ?
C6 C7 1.517(8) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.381(8) . ?
C7 C12 1.386(8) . ?
C8 C9 1.385(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.372(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.395(8) . ?
C11 C13 1.509(8) . ?
C12 H12 0.9300 . ?
C13 N3 1.470(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N3 1.343(7) . ?
C14 N4 1.352(7) . ?
C15 C16 1.328(9) . ?
C15 N4 1.384(8) . ?
C15 H15 0.9300 . ?
C16 N3 1.378(8) . ?
C16 H16 0.9300 . ?
C17 N4 1.472(8) . ?
C17 C18 1.521(9) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N5 1.356(8) . ?
C19 N8 1.374(8) . ?
C20 C21 1.339(9) . ?
C20 N5 1.394(8) . ?
C20 H20 0.9300 . ?
C21 N8 1.373(8) . ?
C21 H21 0.9300 . ?
C22 N5 1.467(8) . ?
C22 C23 1.505(10) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 N8 1.450(8) . ?
C24 C25 1.511(9) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.379(8) . ?
C25 C30 1.386(8) . ?
C26 C27 1.370(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.387(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.393(8) . ?
C28 H28 0.9300 . ?
C29 C30 1.377(9) . ?
C29 C31 1.511(9) . ?
C30 H30 0.9300 . ?
C31 N7 1.463(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 N6 1.351(7) . ?
C32 N7 1.355(7) . ?
C33 C34 1.330(9) . ?
C33 N6 1.400(7) . ?
C33 H33 0.9300 . ?
C34 N7 1.377(7) . ?
C34 H34 0.9300 . ?
C35 N6 1.457(7) . ?
C35 C36 1.498(9) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.385(9) . ?
C37 C44 1.522(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.511(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.544(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.513(8) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.400(9) . ?
C41 H41 0.9300 . ?
C42 C43 1.493(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.530(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C52 1.495(10) . ?
C45 C46 1.534(10) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 C47 1.496(9) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.403(9) . ?
C47 H47 0.9300 . ?
C48 C49 1.497(9) . ?
C48 H48 0.9300 . ?
C49 C50 1.531(9) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 C51 1.510(9) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52 1.385(9) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 N9 1.114(10) . ?
C53 C54 1.427(10) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
P1 F1 1.600(4) . ?
P1 F1 1.600(4) 2_656 ?
P1 F3 1.601(4) 2_656 ?
P1 F3 1.601(4) . ?
P1 F2 1.603(4) 2_656 ?
P1 F2 1.603(4) . ?
P2 F6 1.590(4) 5_666 ?
P2 F6 1.590(4) . ?
P2 F5 1.591(4) 5_666 ?
P2 F5 1.591(4) . ?
P2 F4 1.602(4) 5_666 ?
P2 F4 1.602(4) . ?
P3A F12A 1.544(16) . ?
P3A F9A 1.542(11) . ?
P3A F10A 1.540(12) . ?
P3A F7A 1.557(13) . ?
P3A F8A 1.647(16) . ?
P3A F11A 1.664(10) . ?
P3B F10B 1.444(14) . ?
P3B F9B 1.481(14) . ?
P3B F8B 1.490(14) . ?
P3B F7B 1.583(19) . ?
P3B F12B 1.626(18) . ?
P3B F11B 1.749(17) . ?
