# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_platon_sq
_database_code_depnum_ccdc_archive 'CCDC 1887419'
loop_
_audit_author_name
_audit_author_address
Huang
;Fudan university
China
;
_audit_update_record             
;
2019-03-19 deposited with the CCDC.	2019-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'0.5(C39 H41 Cl Ir N O P), 0.5(C39 H41 Cl Ir N O P), 0.5(F6 P), 0.5(F6 P), 0.5(C H4 O), 0.5(C H4 O)'
_chemical_formula_sum            'C40 H45 Cl F6 Ir N O2 P2'
_chemical_formula_weight         975.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -5.7005 5.2682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.7381(6)
_cell_length_b                   24.1696(10)
_cell_length_c                   20.8139(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.870(2)
_cell_angle_gamma                90
_cell_volume                     7748.0(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3246
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      29.65

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_F_000             3888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    5.725
_shelx_estimated_absorpt_T_min   0.220
_shelx_estimated_absorpt_T_max   0.657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.130
_exptl_absorpt_correction_T_max  0.307
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57341
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.468
_diffrn_reflns_theta_max         58.266
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16496
_reflns_number_gt                13267
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1101P)²+15.6276P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16496
_refine_ls_number_parameters     1045
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0590
_refine_ls_wR_factor_ref         0.1860
_refine_ls_wR_factor_gt          0.1747
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

_smtbx_masks_special_details     
; 
 A solvent mask was calculated and 132 electrons werefound in 
 a volume of 581 angstrom^3 in 8 voids.This is consistent 
 with the presence of 0.5[CH4O], 0.5[CH4O] per formula unit 
 which account for 144 electrons. 
;

_vrf_PLAT410_platon_sq           
; 
PROBLEM: Short Intra H...H Contact  H49      ..H64      .       1.86 Ang. 
RESPONSE: Two non-hydrogen atoms have normal bond 
 distance, angle and anisotropic displacement parameters so 
 that the H..H contact reflects the nature of the  structure. 
;

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.68099(2) 0.08162(2) 0.19314(2) 0.02805(10) Uani 1 1 d . . . . .
Ir2 Ir 0.82202(2) 0.57285(2) 0.80612(2) 0.02948(10) Uani 1 1 d . . . . .
Cl1 Cl 0.62492(9) -0.00610(6) 0.21961(7) 0.0414(3) Uani 1 1 d . . . . .
Cl2 Cl 0.87021(9) 0.48427(6) 0.77511(7) 0.0407(3) Uani 1 1 d . . . . .
N1 N 0.8033(3) 0.04817(18) 0.19155(19) 0.0278(9) Uani 1 1 d . . . . .
N2 N 0.7005(3) 0.54113(18) 0.81152(19) 0.0290(9) Uani 1 1 d . . . . .
O1 O 0.9462(2) 0.04472(16) 0.20174(18) 0.0361(8) Uani 1 1 d . . . . .
O2 O 0.5571(2) 0.53969(17) 0.80546(19) 0.0402(9) Uani 1 1 d . . . . .
P1 P 0.74465(9) 0.09838(6) 0.30072(6) 0.0279(3) Uani 1 1 d . . . . .
P2 P 0.75445(9) 0.59110(6) 0.69983(6) 0.0287(3) Uani 1 1 d . . . . .
P3 P 0.46725(12) 0.29946(8) 0.54697(8) 0.0484(4) Uani 1 1 d . . . . .
F1 F 0.5640(3) 0.3070(3) 0.5879(3) 0.104(2) Uani 1 1 d . . . . .
F2 F 0.3688(3) 0.2963(3) 0.5074(3) 0.0925(18) Uani 1 1 d . . . . .
F3 F 0.4433(4) 0.2637(3) 0.6028(3) 0.108(2) Uani 1 1 d . . . . .
F4 F 0.4892(4) 0.3425(3) 0.4956(3) 0.112(2) Uani 1 1 d . . . . .
F5 F 0.4380(4) 0.3528(3) 0.5850(4) 0.103(2) Uani 1 1 d . . . . .
F6 F 0.4934(6) 0.2526(4) 0.5095(5) 0.173(4) Uani 1 1 d . U . . .
C1 C 0.8224(3) 0.0007(2) 0.1585(2) 0.0290(10) Uani 1 1 d . . . . .
C2 C 0.7694(3) -0.0401(2) 0.1241(3) 0.0317(11) Uani 1 1 d . . . . .
H2 H 0.708180 -0.039087 0.120313 0.038 Uiso 1 1 calc R U . . .
C3 C 0.8083(4) -0.0822(2) 0.0956(3) 0.0333(12) Uani 1 1 d . . . . .
C4 C 0.8997(4) -0.0817(2) 0.1021(3) 0.0352(12) Uani 1 1 d . . . . .
H4 H 0.925803 -0.110457 0.081712 0.042 Uiso 1 1 calc R U . . .
C5 C 0.9526(3) -0.0416(2) 0.1365(3) 0.0343(11) Uani 1 1 d . . . . .
H5 H 1.013862 -0.042164 0.140822 0.041 Uiso 1 1 calc R U . . .
C6 C 0.9111(3) -0.0005(2) 0.1644(3) 0.0323(11) Uani 1 1 d . . . . .
C7 C 0.8769(4) 0.0714(2) 0.2164(3) 0.0304(11) Uani 1 1 d . . . . .
C8 C 0.8946(4) 0.1218(2) 0.2559(2) 0.0337(11) Uani 1 1 d . . . . .
C9 C 0.8386(4) 0.1422(3) 0.2954(3) 0.0389(13) Uani 1 1 d . . . . .
C10 C 0.8579(6) 0.1917(4) 0.3267(4) 0.078(3) Uani 1 1 d . U . . .
H10 H 0.819245 0.207056 0.351434 0.093 Uiso 1 1 calc R U . . .
C11 C 0.9342(7) 0.2199(4) 0.3225(4) 0.091(3) Uani 1 1 d . U . . .
H11 H 0.946854 0.254135 0.344820 0.109 Uiso 1 1 calc R U . . .
C12 C 0.9901(6) 0.1993(4) 0.2874(4) 0.078(3) Uani 1 1 d . . . . .
H12 H 1.043034 0.217917 0.286784 0.093 Uiso 1 1 calc R U . . .
C13 C 0.9697(4) 0.1509(3) 0.2524(3) 0.0463(15) Uani 1 1 d . . . . .
H13 H 1.007278 0.137429 0.225583 0.056 Uiso 1 1 calc R U . . .
C14 C 0.7528(4) -0.1294(2) 0.0602(3) 0.0420(13) Uani 1 1 d . . . . .
C15 C 0.8013(6) -0.1665(4) 0.0229(6) 0.096(4) Uani 1 1 d . . . . .
H15A H 0.760925 -0.192910 -0.002968 0.144 Uiso 1 1 calc R U . . .
H15B H 0.846031 -0.186749 0.053796 0.144 Uiso 1 1 calc R U . . .
H15C H 0.828824 -0.144275 -0.006473 0.144 Uiso 1 1 calc R U . . .
C16 C 0.6747(7) -0.1070(4) 0.0149(6) 0.099(4) Uani 1 1 d . . . . .
H16A H 0.692727 -0.086898 -0.021004 0.148 Uiso 1 1 calc R U . . .
H16B H 0.643878 -0.081722 0.038992 0.148 Uiso 1 1 calc R U . . .
H16C H 0.636225 -0.137525 -0.003194 0.148 Uiso 1 1 calc R U . . .
C17 C 0.7192(8) -0.1649(5) 0.1118(5) 0.098(3) Uani 1 1 d . . . . .
H17A H 0.676332 -0.191580 0.089277 0.147 Uiso 1 1 calc R U . . .
H17B H 0.691989 -0.140752 0.139606 0.147 Uiso 1 1 calc R U . . .
H17C H 0.767866 -0.184711 0.139017 0.147 Uiso 1 1 calc R U . . .
C18 C 0.7996(3) 0.0438(2) 0.3542(2) 0.0312(11) Uani 1 1 d . . . . .
C19 C 0.8345(4) 0.0574(3) 0.4195(3) 0.0402(13) Uani 1 1 d . . . . .
H19 H 0.825932 0.093471 0.435031 0.048 Uiso 1 1 calc R U . . .
C20 C 0.8808(5) 0.0197(3) 0.4615(3) 0.0540(17) Uani 1 1 d . . . . .
H20 H 0.903795 0.029800 0.505723 0.065 Uiso 1 1 calc R U . . .
C21 C 0.8945(5) -0.0332(3) 0.4400(3) 0.0568(18) Uani 1 1 d . . . . .
H21 H 0.926400 -0.059414 0.469545 0.068 Uiso 1 1 calc R U . . .
C22 C 0.8613(5) -0.0478(3) 0.3750(3) 0.0530(16) Uani 1 1 d . . . . .
H22 H 0.871040 -0.083790 0.359653 0.064 Uiso 1 1 calc R U . . .
C23 C 0.8140(4) -0.0093(3) 0.3327(3) 0.0406(13) Uani 1 1 d . . . . .
H23 H 0.791032 -0.019283 0.288369 0.049 Uiso 1 1 calc R U . . .
C24 C 0.6706(4) 0.1278(2) 0.3483(2) 0.0314(11) Uani 1 1 d . . . . .
C25 C 0.6860(4) 0.1694(2) 0.3953(3) 0.0443(14) Uani 1 1 d . . . . .
H25 H 0.741508 0.186469 0.406019 0.053 Uiso 1 1 calc R U . . .
C26 C 0.6205(4) 0.1861(3) 0.4266(3) 0.0471(15) Uani 1 1 d . . . . .
H26 H 0.631423 0.215716 0.457224 0.057 Uiso 1 1 calc R U . . .
C27 C 0.5416(4) 0.1614(3) 0.4149(3) 0.0417(13) Uani 1 1 d . . . . .
H27 H 0.498186 0.172861 0.437698 0.050 Uiso 1 1 calc R U . . .
C28 C 0.5257(5) 0.1196(3) 0.3694(4) 0.062(2) Uani 1 1 d . . . . .
H28 H 0.470783 0.101658 0.360768 0.074 Uiso 1 1 calc R U . . .
C29 C 0.5897(5) 0.1031(3) 0.3357(3) 0.0536(18) Uani 1 1 d . . . . .
H29 H 0.577400 0.074566 0.303785 0.064 Uiso 1 1 calc R U . . .
C30 C 0.6130(4) 0.1615(3) 0.1711(3) 0.0424(14) Uani 1 1 d . . . . .
C31 C 0.6839(4) 0.1584(3) 0.1383(3) 0.0431(14) Uani 1 1 d . . . . .
C32 C 0.6669(5) 0.1151(3) 0.0915(3) 0.0484(16) Uani 1 1 d . . . . .
C33 C 0.5917(5) 0.0886(3) 0.0967(3) 0.0498(17) Uani 1 1 d . . . . .
C34 C 0.5551(4) 0.1169(3) 0.1486(3) 0.0466(15) Uani 1 1 d . . . . .
C35 C 0.5954(6) 0.2054(3) 0.2169(3) 0.060(2) Uani 1 1 d . . . . .
H35A H 0.563027 0.235663 0.191629 0.090 Uiso 1 1 calc R U . . .
H35B H 0.650575 0.219616 0.242229 0.090 Uiso 1 1 calc R U . . .
H35C H 0.561178 0.189890 0.246881 0.090 Uiso 1 1 calc R U . . .
C36 C 0.7529(6) 0.2020(3) 0.1422(4) 0.066(2) Uani 1 1 d . . . . .
H36A H 0.804050 0.186003 0.129287 0.098 Uiso 1 1 calc R U . . .
H36B H 0.768954 0.215853 0.187356 0.098 Uiso 1 1 calc R U . . .
H36C H 0.730580 0.232608 0.112635 0.098 Uiso 1 1 calc R U . . .
C37 C 0.7260(5) 0.0995(4) 0.0461(3) 0.059(2) Uani 1 1 d . . . . .
H37A H 0.718527 0.060107 0.034975 0.089 Uiso 1 1 calc R U . . .
H37B H 0.786382 0.106445 0.067783 0.089 Uiso 1 1 calc R U . . .
H37C H 0.711417 0.121609 0.005879 0.089 Uiso 1 1 calc R U . . .
C38 C 0.5469(6) 0.0420(4) 0.0576(4) 0.073(2) Uani 1 1 d . . . . .
H38A H 0.496257 0.055896 0.026310 0.109 Uiso 1 1 calc R U . . .
H38B H 0.528083 0.015049 0.087002 0.109 Uiso 1 1 calc R U . . .
H38C H 0.586900 0.024056 0.033635 0.109 Uiso 1 1 calc R U . . .
C39 C 0.4695(5) 0.1041(5) 0.1652(4) 0.078(3) Uani 1 1 d . . . . .
H39A H 0.471520 0.113082 0.211370 0.116 Uiso 1 1 calc R U . . .
H39B H 0.456650 0.064685 0.157751 0.116 Uiso 1 1 calc R U . . .
H39C H 0.424162 0.126160 0.137273 0.116 Uiso 1 1 calc R U . . .
C40 C 0.6809(3) 0.4944(2) 0.8452(2) 0.0313(11) Uani 1 1 d . . . . .
C41 C 0.7342(4) 0.4529(2) 0.8787(3) 0.0340(11) Uani 1 1 d . . . . .
H41 H 0.795060 0.453064 0.880878 0.041 Uiso 1 1 calc R U . . .
C42 C 0.6952(4) 0.4117(2) 0.9086(3) 0.0365(12) Uani 1 1 d . . . . .
C43 C 0.6037(4) 0.4128(2) 0.9035(3) 0.0407(13) Uani 1 1 d . . . . .
H43 H 0.577396 0.384558 0.924417 0.049 Uiso 1 1 calc R U . . .
C44 C 0.5516(4) 0.4534(3) 0.8692(3) 0.0418(13) Uani 1 1 d . . . . .
H44 H 0.490373 0.453236 0.865053 0.050 Uiso 1 1 calc R U . . .
C45 C 0.5934(4) 0.4941(2) 0.8415(3) 0.0366(12) Uani 1 1 d . . . . .
C46 C 0.6262(4) 0.5655(2) 0.7889(3) 0.0321(11) Uani 1 1 d . . . . .
C47 C 0.6070(4) 0.6156(2) 0.7482(3) 0.0352(12) Uani 1 1 d . . . . .
C48 C 0.6593(4) 0.6325(3) 0.7049(3) 0.0420(13) Uani 1 1 d . . . . .
C49 C 0.6287(6) 0.6754(4) 0.6635(4) 0.072(3) Uani 1 1 d . . . . .
H49 H 0.660495 0.686513 0.631513 0.087 Uiso 1 1 calc R U . . .
C50 C 0.5525(6) 0.7032(4) 0.6670(4) 0.074(2) Uani 1 1 d . . . . .
H50 H 0.534317 0.733578 0.638507 0.089 Uiso 1 1 calc R U . . .
C51 C 0.5042(5) 0.6877(3) 0.7100(4) 0.062(2) Uani 1 1 d . . . . .
H51 H 0.452078 0.706911 0.711963 0.074 Uiso 1 1 calc R U . . .
C52 C 0.5308(4) 0.6435(3) 0.7516(3) 0.0473(15) Uani 1 1 d . . . . .
H52 H 0.497101 0.632272 0.782372 0.057 Uiso 1 1 calc R U . . .
C53 C 0.7509(4) 0.3652(3) 0.9453(3) 0.0473(15) Uani 1 1 d . . . . .
C54 C 0.7045(7) 0.3313(5) 0.9854(7) 0.122(5) Uani 1 1 d . U . . .
H54A H 0.744384 0.303887 1.009807 0.183 Uiso 1 1 calc R U . . .
H54B H 0.655973 0.312368 0.956880 0.183 Uiso 1 1 calc R U . . .
H54C H 0.682319 0.355125 1.016353 0.183 Uiso 1 1 calc R U . . .
C55 C 0.7808(8) 0.3265(5) 0.8925(6) 0.101(4) Uani 1 1 d . . . . .
H55A H 0.825489 0.300805 0.914773 0.152 Uiso 1 1 calc R U . . .
H55B H 0.804609 0.349270 0.861468 0.152 Uiso 1 1 calc R U . . .
H55C H 0.730874 0.305500 0.868748 0.152 Uiso 1 1 calc R U . . .
C56 C 0.8333(7) 0.3866(4) 0.9847(6) 0.099(4) Uani 1 1 d . . . . .
H56A H 0.820848 0.412145 1.018194 0.148 Uiso 1 1 calc R U . . .
H56B H 0.865380 0.406248 0.955990 0.148 Uiso 1 1 calc R U . . .
H56C H 0.868422 0.355723 1.006106 0.148 Uiso 1 1 calc R U . . .
C57 C 0.7004(3) 0.5368(2) 0.6453(2) 0.0313(11) Uani 1 1 d . . . . .
C58 C 0.6807(4) 0.4843(2) 0.6667(3) 0.0351(12) Uani 1 1 d . . . . .
H58 H 0.701653 0.473819 0.711087 0.042 Uiso 1 1 calc R U . . .
C59 C 0.6310(4) 0.4478(3) 0.6238(3) 0.0450(14) Uani 1 1 d . . . . .
H59 H 0.617219 0.412364 0.638645 0.054 Uiso 1 1 calc R U . . .
C60 C 0.6012(5) 0.4631(3) 0.5585(3) 0.0504(16) Uani 1 1 d . . . . .
H60 H 0.567880 0.437695 0.528717 0.060 Uiso 1 1 calc R U . . .
C61 C 0.6195(4) 0.5142(3) 0.5370(3) 0.0488(16) Uani 1 1 d . . . . .
H61 H 0.598529 0.524295 0.492496 0.059 Uiso 1 1 calc R U . . .
C62 C 0.6683(4) 0.5511(3) 0.5799(3) 0.0411(13) Uani 1 1 d . . . . .
H62 H 0.680237 0.586810 0.564703 0.049 Uiso 1 1 calc R U . . .
C63 C 0.8269(4) 0.6216(2) 0.6518(2) 0.0329(11) Uani 1 1 d . . . . .
C64 C 0.8222(5) 0.6712(3) 0.6214(4) 0.064(2) Uani 1 1 d . . . . .
H64 H 0.774885 0.695256 0.622773 0.077 Uiso 1 1 calc R U . . .
C65 C 0.8869(5) 0.6873(3) 0.5876(4) 0.065(2) Uani 1 1 d . . . . .
H65 H 0.881721 0.722067 0.565848 0.078 Uiso 1 1 calc R U . . .
C66 C 0.9561(4) 0.6550(3) 0.5849(3) 0.0476(15) Uani 1 1 d . . . . .
H66 H 0.999478 0.666394 0.562090 0.057 Uiso 1 1 calc R U . . .
C67 C 0.9612(5) 0.6052(3) 0.6164(4) 0.067(2) Uani 1 1 d . . . . .
H67 H 1.009328 0.581673 0.615877 0.081 Uiso 1 1 calc R U . . .
C68 C 0.8968(5) 0.5883(4) 0.6495(4) 0.074(3) Uani 1 1 d . . . . .
H68 H 0.901489 0.553255 0.670706 0.088 Uiso 1 1 calc R U . . .
C69 C 0.9494(9) 0.6051(7) 0.8505(7) 0.053(3) Uani 0.573(11) 1 d D U P A 1
C70 C 0.8900(11) 0.6512(6) 0.8271(6) 0.045(3) Uani 0.573(11) 1 d . U P A 1
C71 C 0.8213(10) 0.6492(7) 0.8639(6) 0.054(4) Uani 0.573(11) 1 d D U P A 1
C72 C 0.8383(9) 0.6069(6) 0.9079(6) 0.050(4) Uani 0.573(11) 1 d D U P A 1
C73 C 0.9150(10) 0.5789(6) 0.9012(7) 0.057(5) Uani 0.573(11) 1 d D U P A 1
C74 C 1.0346(12) 0.5965(10) 0.8294(11) 0.101(7) Uani 0.573(11) 1 d . U P A 1
H74A H 1.030958 0.612040 0.785475 0.151 Uiso 0.573(11) 1 calc R U P A 1
H74B H 1.047091 0.556784 0.828630 0.151 Uiso 0.573(11) 1 calc R U P A 1
H74C H 1.081146 0.614998 0.860517 0.151 Uiso 0.573(11) 1 calc R U P A 1
C75 C 0.9075(11) 0.6991(6) 0.7852(6) 0.064(4) Uani 0.573(11) 1 d . U P A 1
H75A H 0.951977 0.723145 0.810929 0.095 Uiso 0.573(11) 1 calc R U P A 1
H75B H 0.853941 0.720258 0.770423 0.095 Uiso 0.573(11) 1 calc R U P A 1
H75C H 0.928048 0.684989 0.746917 0.095 Uiso 0.573(11) 1 calc R U P A 1
C76 C 0.7542(12) 0.6929(8) 0.8638(11) 0.096(7) Uani 0.573(11) 1 d . U P A 1
H76A H 0.700801 0.675937 0.871747 0.144 Uiso 0.573(11) 1 calc R U P A 1
H76B H 0.742147 0.711620 0.821092 0.144 Uiso 0.573(11) 1 calc R U P A 1
H76C H 0.775714 0.719956 0.898432 0.144 Uiso 0.573(11) 1 calc R U P A 1
C77 C 0.7818(14) 0.5915(10) 0.9547(8) 0.100(7) Uani 0.573(11) 1 d . U P A 1
H77A H 0.789612 0.618444 0.990632 0.151 Uiso 0.573(11) 1 calc R U P A 1
H77B H 0.797868 0.554572 0.972594 0.151 Uiso 0.573(11) 1 calc R U P A 1
H77C H 0.720902 0.591365 0.931593 0.151 Uiso 0.573(11) 1 calc R U P A 1
C78 C 0.9609(16) 0.5313(9) 0.9374(12) 0.146(11) Uani 0.573(11) 1 d D U P A 1
H78A H 0.966487 0.501634 0.906466 0.219 Uiso 0.573(11) 1 calc R U P A 1
H78B H 0.927726 0.517723 0.969285 0.219 Uiso 0.573(11) 1 calc R U P A 1
H78C H 1.018707 0.542947 0.960600 0.219 Uiso 0.573(11) 1 calc R U P A 1
C69' C 0.9445(4) 0.6216(3) 0.8330(4) 0.034(3) Uani 0.427(11) 1 d G U P A 2
C70' C 0.8721(5) 0.6563(3) 0.8346(3) 0.041(5) Uani 0.427(11) 1 d G U P A 2
C71' C 0.8290(5) 0.6354(3) 0.8831(3) 0.034(4) Uani 0.427(11) 1 d G U P A 2
C72' C 0.8749(5) 0.5878(3) 0.9116(3) 0.027(3) Uani 0.427(11) 1 d G U P A 2
C73' C 0.9463(5) 0.5793(3) 0.8806(4) 0.042(4) Uani 0.427(11) 1 d G U P A 2
C74' C 1.0085(7) 0.6286(5) 0.7886(6) 0.071(6) Uani 0.427(11) 1 d G U P A 2
H74D H 1.035312 0.592821 0.782918 0.107 Uiso 0.427(11) 1 calc R U P A 2
H74E H 1.053607 0.655048 0.808281 0.107 Uiso 0.427(11) 1 calc R U P A 2
H74F H 0.978130 0.642460 0.745761 0.107 Uiso 0.427(11) 1 calc R U P A 2
C75' C 0.8455(8) 0.7065(4) 0.7921(5) 0.049(4) Uani 0.427(11) 1 d G U P A 2
H75D H 0.784644 0.715460 0.791782 0.073 Uiso 0.427(11) 1 calc R U P A 2
H75E H 0.852175 0.698752 0.747165 0.073 Uiso 0.427(11) 1 calc R U P A 2
H75F H 0.882297 0.737968 0.809653 0.073 Uiso 0.427(11) 1 calc R U P A 2
C76' C 0.7486(7) 0.6594(5) 0.9013(5) 0.058(5) Uani 0.427(11) 1 d G U P A 2
H76D H 0.765368 0.683136 0.940035 0.087 Uiso 0.427(11) 1 calc R U P A 2
H76E H 0.711396 0.629398 0.911078 0.087 Uiso 0.427(11) 1 calc R U P A 2
H76F H 0.716783 0.681436 0.864542 0.087 Uiso 0.427(11) 1 calc R U P A 2
C77' C 0.8518(9) 0.5524(4) 0.9653(4) 0.066(5) Uani 0.427(11) 1 d G U P A 2
H77D H 0.789060 0.554401 0.963247 0.099 Uiso 0.427(11) 1 calc R U P A 2
H77E H 0.882819 0.565964 1.008128 0.099 Uiso 0.427(11) 1 calc R U P A 2
H77F H 0.868422 0.513976 0.959481 0.099 Uiso 0.427(11) 1 calc R U P A 2
C78' C 1.0124(7) 0.5334(4) 0.8957(6) 0.075(6) Uani 0.427(11) 1 d G U P A 2
H78D H 1.046590 0.531919 0.861316 0.113 Uiso 0.427(11) 1 calc R U P A 2
H78E H 0.982507 0.497989 0.897293 0.113 Uiso 0.427(11) 1 calc R U P A 2
H78F H 1.051060 0.540388 0.938196 0.113 Uiso 0.427(11) 1 calc R U P A 2
P4 P 0.53405(12) 0.70564(9) 0.95703(8) 0.0512(4) Uani 1 1 d D . . . .
F7 F 0.6306(3) 0.7079(3) 0.9964(3) 0.105(2) Uani 1 1 d . U . . .
F8 F 0.4385(4) 0.6992(4) 0.9160(3) 0.134(3) Uani 1 1 d . U . . .
F9 F 0.5654(15) 0.7408(10) 0.9019(12) 0.129(8) Uani 0.54(2) 1 d . U P B 1
F10 F 0.5152(15) 0.7467(10) 1.0017(15) 0.172(10) Uani 0.54(2) 1 d . U P B 1
F11 F 0.5116(9) 0.6560(7) 1.0017(9) 0.096(6) Uani 0.54(2) 1 d . U P B 1
F12 F 0.5609(14) 0.6506(9) 0.9137(11) 0.133(8) Uani 0.54(2) 1 d . U P B 1
F9' F 0.5004(10) 0.6959(13) 1.0228(7) 0.112(7) Uani 0.46(2) 1 d . U P B 2
F10' F 0.5583(19) 0.6455(6) 0.9507(12) 0.144(11) Uani 0.46(2) 1 d D U P B 2
F11' F 0.5596(11) 0.7178(8) 0.8932(7) 0.070(5) Uani 0.46(2) 1 d . U P B 2
F12' F 0.5067(15) 0.7691(6) 0.9604(9) 0.130(8) Uani 0.46(2) 1 d D U P B 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 N1 2.094(4) . ?
Ir1 C34 2.181(6) . ?
Ir1 C31 2.185(6) . ?
Ir1 C33 2.208(6) . ?
Ir1 C30 2.208(6) . ?
Ir1 C32 2.233(5) . ?
Ir1 P1 2.2933(12) . ?
Ir1 Cl1 2.4036(14) . ?
Ir2 N2 2.085(4) . ?
Ir2 C69 2.172(13) . ?
Ir2 C70 2.174(12) . ?
Ir2 C71' 2.189(6) . ?
Ir2 C70' 2.201(7) . ?
Ir2 C71 2.204(15) . ?
Ir2 C73 2.211(14) . ?
Ir2 C72' 2.211(6) . ?
Ir2 C69' 2.231(7) . ?
Ir2 C73' 2.237(6) . ?
Ir2 C72 2.238(12) . ?
Ir2 P2 2.2918(12) . ?
N1 C7 1.297(7) . ?
N1 C1 1.402(6) . ?
N2 C46 1.307(7) . ?
N2 C40 1.397(7) . ?
O1 C7 1.355(7) . ?
O1 C6 1.389(6) . ?
O2 C46 1.358(7) . ?
O2 C45 1.388(7) . ?
P1 C24 1.822(5) . ?
P1 C18 1.825(5) . ?
P1 C9 1.840(6) . ?
P2 C63 1.820(6) . ?
P2 C48 1.822(6) . ?
P2 C57 1.827(5) . ?
P3 F6 1.480(6) . ?
P3 F3 1.556(5) . ?
P3 F4 1.580(6) . ?
P3 F1 1.595(5) . ?
P3 F2 1.599(5) . ?
P3 F5 1.629(6) . ?
C1 C6 1.376(7) . ?
C1 C2 1.391(7) . ?
C2 C3 1.383(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.417(8) . ?
C3 C14 1.530(8) . ?
C4 C5 1.380(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(7) . ?
C5 H5 0.9500 . ?
C7 C8 1.463(8) . ?
C8 C13 1.391(7) . ?
C8 C9 1.411(8) . ?
C9 C10 1.367(9) . ?
C10 C11 1.398(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.350(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(10) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C16 1.489(10) . ?
C14 C15 1.495(9) . ?
C14 C17 1.549(11) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.393(8) . ?
C18 C19 1.396(7) . ?
C19 C20 1.363(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(9) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.382(8) . ?
C24 C25 1.388(8) . ?
C25 C26 1.388(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.353(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.373(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.398(9) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C31 1.425(9) . ?
C30 C34 1.427(10) . ?
C30 C35 1.491(8) . ?
C31 C32 1.417(10) . ?
C31 C36 1.502(10) . ?
C32 C33 1.369(10) . ?
C32 C37 1.504(9) . ?
C33 C38 1.481(10) . ?
C33 C34 1.492(9) . ?
C34 C39 1.489(10) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.363(7) . ?
C40 C41 1.397(8) . ?
C41 C42 1.384(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.423(9) . ?
C42 C53 1.528(9) . ?
C43 C44 1.378(9) . ?
C43 H43 0.9500 . ?
C44 C45 1.375(8) . ?
C44 H44 0.9500 . ?
C46 C47 1.472(8) . ?
C47 C52 1.392(8) . ?
C47 C48 1.401(9) . ?
C48 C49 1.371(9) . ?
C49 C50 1.389(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.343(11) . ?
C50 H50 0.9500 . ?
C51 C52 1.385(10) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.467(10) . ?
C53 C56 1.479(11) . ?
C53 C55 1.586(12) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C62 1.395(7) . ?
C57 C58 1.400(8) . ?
C58 C59 1.379(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.392(9) . ?
C59 H59 0.9500 . ?
C60 C61 1.364(10) . ?
C60 H60 0.9500 . ?
C61 C62 1.380(8) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.349(8) . ?
C63 C68 1.372(9) . ?
C64 C65 1.407(10) . ?
C64 H64 0.9500 . ?
C65 C66 1.351(10) . ?
C65 H65 0.9500 . ?
C66 C67 1.363(9) . ?
C66 H66 0.9500 . ?
C67 C68 1.399(10) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C73 1.429(14) . ?
C69 C70 1.47(2) . ?
C69 C74 1.51(2) . ?
C70 C71 1.45(2) . ?
C70 C75 1.510(18) . ?
C71 C72 1.360(15) . ?
C71 C76 1.49(2) . ?
C72 C73 1.417(15) . ?
C72 C77 1.50(2) . ?
C73 C78 1.479(16) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C69' C73' 1.421(3) . ?
C69' C70' 1.421(3) . ?
C69' C74' 1.510(4) . ?
C70' C71' 1.420(3) . ?
C70' C75' 1.510(4) . ?
C71' C72' 1.421(3) . ?
C71' C76' 1.510(4) . ?
C72' C73' 1.421(3) . ?
C72' C77' 1.510(4) . ?
C73' C78' 1.510(4) . ?
C74' H74D 0.9800 . ?
C74' H74E 0.9800 . ?
C74' H74F 0.9800 . ?
C75' H75D 0.9800 . ?
C75' H75E 0.9800 . ?
C75' H75F 0.9800 . ?
C76' H76D 0.9800 . ?
C76' H76E 0.9800 . ?
C76' H76F 0.9800 . ?
C77' H77D 0.9800 . ?
C77' H77E 0.9800 . ?
C77' H77F 0.9800 . ?
C78' H78D 0.9800 . ?
C78' H78E 0.9800 . ?
C78' H78F 0.9800 . ?
P4 F10 1.432(14) . ?
P4 F11' 1.494(13) . ?
P4 F10' 1.516(15) . ?
P4 F7 1.571(5) . ?
P4 F8 1.576(6) . ?
P4 F9' 1.584(12) . ?
P4 F9 1.586(18) . ?
P4 F12' 1.598(13) . ?
P4 F11 1.602(12) . ?
P4 F12 1.708(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 C34 154.4(2) . . ?
N1 Ir1 C31 101.6(2) . . ?
C34 Ir1 C31 63.9(2) . . ?
N1 Ir1 C33 115.5(2) . . ?
C34 Ir1 C33 39.7(2) . . ?
C31 Ir1 C33 62.5(3) . . ?
N1 Ir1 C30 137.9(2) . . ?
C34 Ir1 C30 37.9(3) . . ?
C31 Ir1 C30 37.8(2) . . ?
C33 Ir1 C30 63.5(2) . . ?
N1 Ir1 C32 92.1(2) . . ?
C34 Ir1 C32 63.3(2) . . ?
C31 Ir1 C32 37.4(2) . . ?
C33 Ir1 C32 35.9(3) . . ?
C30 Ir1 C32 62.4(2) . . ?
N1 Ir1 P1 82.26(11) . . ?
C34 Ir1 P1 121.47(18) . . ?
C31 Ir1 P1 107.96(18) . . ?
C33 Ir1 P1 160.56(18) . . ?
C30 Ir1 P1 98.29(15) . . ?
C32 Ir1 P1 143.1(2) . . ?
N1 Ir1 Cl1 92.57(12) . . ?
C34 Ir1 Cl1 95.63(19) . . ?
C31 Ir1 Cl1 156.56(18) . . ?
C33 Ir1 Cl1 94.6(2) . . ?
C30 Ir1 Cl1 129.32(19) . . ?
C32 Ir1 Cl1 124.6(2) . . ?
P1 Ir1 Cl1 92.25(5) . . ?
N2 Ir2 C69 152.3(4) . . ?
N2 Ir2 C70 136.7(6) . . ?
C69 Ir2 C70 39.6(6) . . ?
N2 Ir2 C71' 97.0(2) . . ?
N2 Ir2 C70' 127.1(2) . . ?
C71' Ir2 C70' 37.76(13) . . ?
N2 Ir2 C71 99.8(4) . . ?
C69 Ir2 C71 64.9(6) . . ?
C70 Ir2 C71 38.6(6) . . ?
N2 Ir2 C73 114.9(4) . . ?
C69 Ir2 C73 38.0(4) . . ?
C70 Ir2 C73 63.6(5) . . ?
C71 Ir2 C73 62.2(5) . . ?
N2 Ir2 C72' 99.7(2) . . ?
C71' Ir2 C72' 37.67(12) . . ?
C70' Ir2 C72' 62.79(19) . . ?
N2 Ir2 C69' 159.4(2) . . ?
C71' Ir2 C69' 62.7(2) . . ?
C70' Ir2 C69' 37.38(13) . . ?
C72' Ir2 C69' 62.3(2) . . ?
N2 Ir2 C73' 132.0(3) . . ?
C71' Ir2 C73' 62.56(19) . . ?
C70' Ir2 C73' 62.4(2) . . ?
C72' Ir2 C73' 37.24(12) . . ?
C69' Ir2 C73' 37.07(13) . . ?
N2 Ir2 C72 90.7(4) . . ?
C69 Ir2 C72 63.2(5) . . ?
C70 Ir2 C72 62.2(5) . . ?
C71 Ir2 C72 35.6(4) . . ?
C73 Ir2 C72 37.1(4) . . ?
N2 Ir2 P2 82.77(12) . . ?
C69 Ir2 P2 123.1(4) . . ?
C70 Ir2 P2 97.9(3) . . ?
C71' Ir2 P2 121.16(19) . . ?
C70' Ir2 P2 98.78(18) . . ?
C71 Ir2 P2 108.2(4) . . ?
C73 Ir2 P2 160.3(4) . . ?
C72' Ir2 P2 158.75(19) . . ?
C69' Ir2 P2 110.2(2) . . ?
C73' Ir2 P2 145.2(2) . . ?
C72 Ir2 P2 141.5(4) . . ?
C7 N1 C1 106.6(4) . . ?
C7 N1 Ir1 125.1(4) . . ?
C1 N1 Ir1 127.9(3) . . ?
C46 N2 C40 105.8(4) . . ?
C46 N2 Ir2 125.2(4) . . ?
C40 N2 Ir2 128.6(3) . . ?
C7 O1 C6 104.7(4) . . ?
C46 O2 C45 103.9(4) . . ?
C24 P1 C18 103.1(2) . . ?
C24 P1 C9 114.8(3) . . ?
C18 P1 C9 99.6(3) . . ?
C24 P1 Ir1 113.57(18) . . ?
C18 P1 Ir1 121.69(18) . . ?
C9 P1 Ir1 103.73(17) . . ?
C63 P2 C48 115.1(3) . . ?
C63 P2 C57 102.4(2) . . ?
C48 P2 C57 98.5(3) . . ?
C63 P2 Ir2 112.91(18) . . ?
C48 P2 Ir2 105.88(19) . . ?
C57 P2 Ir2 121.71(18) . . ?
F6 P3 F3 96.0(5) . . ?
F6 P3 F4 91.4(5) . . ?
F3 P3 F4 172.6(4) . . ?
F6 P3 F1 91.8(5) . . ?
F3 P3 F1 90.9(3) . . ?
F4 P3 F1 88.2(3) . . ?
F6 P3 F2 92.2(5) . . ?
F3 P3 F2 90.0(3) . . ?
F4 P3 F2 90.4(3) . . ?
F1 P3 F2 175.8(4) . . ?
F6 P3 F5 177.3(6) . . ?
F3 P3 F5 86.6(4) . . ?
F4 P3 F5 86.0(4) . . ?
F1 P3 F5 89.1(4) . . ?
F2 P3 F5 87.0(3) . . ?
C6 C1 C2 121.4(5) . . ?
C6 C1 N1 106.8(4) . . ?
C2 C1 N1 131.8(5) . . ?
C3 C2 C1 118.1(5) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 118.9(5) . . ?
C2 C3 C14 119.7(5) . . ?
C4 C3 C14 121.3(5) . . ?
C5 C4 C3 123.2(5) . . ?
C5 C4 H4 118.4 . . ?
C3 C4 H4 118.4 . . ?
C6 C5 C4 115.9(5) . . ?
C6 C5 H5 122.1 . . ?
C4 C5 H5 122.1 . . ?
C1 C6 C5 122.5(5) . . ?
C1 C6 O1 108.3(5) . . ?
C5 C6 O1 129.2(5) . . ?
N1 C7 O1 113.5(5) . . ?
N1 C7 C8 129.5(5) . . ?
O1 C7 C8 117.0(5) . . ?
C13 C8 C9 119.6(5) . . ?
C13 C8 C7 117.2(5) . . ?
C9 C8 C7 123.3(5) . . ?
C10 C9 C8 118.6(6) . . ?
C10 C9 P1 125.3(5) . . ?
C8 C9 P1 116.1(4) . . ?
C9 C10 C11 120.4(8) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 121.1(7) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 119.5(7) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C8 120.6(7) . . ?
C12 C13 H13 119.7 . . ?
C8 C13 H13 119.7 . . ?
C16 C14 C15 109.4(8) . . ?
C16 C14 C3 110.4(5) . . ?
C15 C14 C3 113.3(6) . . ?
C16 C14 C17 106.6(8) . . ?
C15 C14 C17 108.2(8) . . ?
C3 C14 C17 108.8(6) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C23 C18 C19 118.2(5) . . ?
C23 C18 P1 123.8(4) . . ?
C19 C18 P1 117.8(4) . . ?
C20 C19 C18 121.2(6) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 120.6(6) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C22 119.6(6) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C23 C22 C21 119.5(6) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C18 121.0(5) . . ?
C22 C23 H23 119.5 . . ?
C18 C23 H23 119.5 . . ?
C29 C24 C25 117.8(5) . . ?
C29 C24 P1 113.3(4) . . ?
C25 C24 P1 128.8(5) . . ?
C26 C25 C24 120.2(6) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 122.0(6) . . ?
C27 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C26 C27 C28 118.7(6) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
C27 C28 C29 120.5(6) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C24 C29 C28 120.9(6) . . ?
C24 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C34 108.4(5) . . ?
C31 C30 C35 127.6(7) . . ?
C34 C30 C35 123.9(6) . . ?
C31 C30 Ir1 70.2(3) . . ?
C34 C30 Ir1 70.0(3) . . ?
C35 C30 Ir1 129.5(4) . . ?
C32 C31 C30 108.1(6) . . ?
C32 C31 C36 126.0(6) . . ?
C30 C31 C36 124.4(6) . . ?
C32 C31 Ir1 73.1(4) . . ?
C30 C31 Ir1 71.9(3) . . ?
C36 C31 Ir1 131.3(5) . . ?
C33 C32 C31 109.6(6) . . ?
C33 C32 C37 126.0(7) . . ?
C31 C32 C37 124.3(7) . . ?
C33 C32 Ir1 71.0(4) . . ?
C31 C32 Ir1 69.5(3) . . ?
C37 C32 Ir1 123.4(4) . . ?
C32 C33 C38 129.3(7) . . ?
C32 C33 C34 108.2(6) . . ?
C38 C33 C34 122.4(7) . . ?
C32 C33 Ir1 73.1(4) . . ?
C38 C33 Ir1 125.7(5) . . ?
C34 C33 Ir1 69.2(3) . . ?
C30 C34 C39 128.9(7) . . ?
C30 C34 C33 105.5(6) . . ?
C39 C34 C33 125.1(7) . . ?
C30 C34 Ir1 72.1(3) . . ?
C39 C34 Ir1 127.3(5) . . ?
C33 C34 Ir1 71.1(3) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 121.4(5) . . ?
C45 C40 N2 107.4(5) . . ?
C41 C40 N2 131.2(5) . . ?
C42 C41 C40 117.7(5) . . ?
C42 C41 H41 121.1 . . ?
C40 C41 H41 121.1 . . ?
C41 C42 C43 119.2(6) . . ?
C41 C42 C53 119.5(5) . . ?
C43 C42 C53 121.3(5) . . ?
C44 C43 C42 122.5(6) . . ?
C44 C43 H43 118.7 . . ?
C42 C43 H43 118.7 . . ?
C45 C44 C43 116.2(5) . . ?
C45 C44 H44 121.9 . . ?
C43 C44 H44 121.9 . . ?
C40 C45 C44 123.0(6) . . ?
C40 C45 O2 109.0(5) . . ?
C44 C45 O2 128.0(5) . . ?
N2 C46 O2 113.8(5) . . ?
N2 C46 C47 129.8(5) . . ?
O2 C46 C47 116.4(5) . . ?
C52 C47 C48 121.2(6) . . ?
C52 C47 C46 116.5(5) . . ?
C48 C47 C46 122.2(5) . . ?
C49 C48 C47 116.6(6) . . ?
C49 C48 P2 124.5(5) . . ?
C47 C48 P2 118.4(4) . . ?
C48 C49 C50 121.9(7) . . ?
C48 C49 H49 119.1 . . ?
C50 C49 H49 119.1 . . ?
C51 C50 C49 120.9(7) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C50 C51 C52 119.5(7) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
C51 C52 C47 119.7(7) . . ?
C51 C52 H52 120.2 . . ?
C47 C52 H52 120.2 . . ?
C54 C53 C56 111.2(9) . . ?
C54 C53 C42 113.2(6) . . ?
C56 C53 C42 111.6(6) . . ?
C54 C53 C55 108.5(8) . . ?
C56 C53 C55 103.8(8) . . ?
C42 C53 C55 108.0(6) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C57 C58 118.4(5) . . ?
C62 C57 P2 117.1(4) . . ?
C58 C57 P2 124.0(4) . . ?
C59 C58 C57 120.5(5) . . ?
C59 C58 H58 119.7 . . ?
C57 C58 H58 119.7 . . ?
C58 C59 C60 119.6(6) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 H59 120.2 . . ?
C61 C60 C59 120.6(6) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C60 C61 C62 120.1(6) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C57 120.8(6) . . ?
C61 C62 H62 119.6 . . ?
C57 C62 H62 119.6 . . ?
C64 C63 C68 118.2(6) . . ?
C64 C63 P2 129.5(5) . . ?
C68 C63 P2 112.2(4) . . ?
C63 C64 C65 120.3(6) . . ?
C63 C64 H64 119.9 . . ?
C65 C64 H64 119.9 . . ?
C66 C65 C64 122.2(6) . . ?
C66 C65 H65 118.9 . . ?
C64 C65 H65 118.9 . . ?
C65 C66 C67 117.3(6) . . ?
C65 C66 H66 121.4 . . ?
C67 C66 H66 121.4 . . ?
C66 C67 C68 121.2(7) . . ?
C66 C67 H67 119.4 . . ?
C68 C67 H67 119.4 . . ?
C63 C68 C67 120.8(6) . . ?
C63 C68 H68 119.6 . . ?
C67 C68 H68 119.6 . . ?
C73 C69 C70 105.6(13) . . ?
C73 C69 C74 130.3(16) . . ?
C70 C69 C74 123.4(16) . . ?
C73 C69 Ir2 72.5(8) . . ?
C70 C69 Ir2 70.3(7) . . ?
C74 C69 Ir2 128.7(11) . . ?
C71 C70 C69 107.0(12) . . ?
C71 C70 C75 125.3(15) . . ?
C69 C70 C75 126.3(16) . . ?
C71 C70 Ir2 71.8(8) . . ?
C69 C70 Ir2 70.1(7) . . ?
C75 C70 Ir2 133.8(8) . . ?
C72 C71 C70 108.5(13) . . ?
C72 C71 C76 125.0(16) . . ?
C70 C71 C76 125.4(15) . . ?
C72 C71 Ir2 73.5(8) . . ?
C70 C71 Ir2 69.6(7) . . ?
C76 C71 Ir2 132.4(10) . . ?
C71 C72 C73 110.3(13) . . ?
C71 C72 C77 124.4(16) . . ?
C73 C72 C77 125.3(15) . . ?
C71 C72 Ir2 70.8(8) . . ?
C73 C72 Ir2 70.4(8) . . ?
C77 C72 Ir2 123.9(9) . . ?
C72 C73 C69 108.6(13) . . ?
C72 C73 C78 131.2(16) . . ?
C69 C73 C78 120.2(16) . . ?
C72 C73 Ir2 72.5(8) . . ?
C69 C73 Ir2 69.5(8) . . ?
C78 C73 Ir2 124.7(13) . . ?
C69 C74 H74A 109.5 . . ?
C69 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C69 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C70 C75 H75A 109.5 . . ?
C70 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C70 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C72 C77 H77A 109.5 . . ?
C72 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C72 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C73 C78 H78A 109.5 . . ?
C73 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C73 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C73' C69' C70' 108.0 . . ?
C73' C69' C74' 126.0 . . ?
C70' C69' C74' 126.0 . . ?
C73' C69' Ir2 71.7(2) . . ?
C70' C69' Ir2 70.2(2) . . ?
C74' C69' Ir2 123.8(2) . . ?
C71' C70' C69' 108.0 . . ?
C71' C70' C75' 126.0 . . ?
C69' C70' C75' 126.0 . . ?
C71' C70' Ir2 70.6(2) . . ?
C69' C70' Ir2 72.5(2) . . ?
C75' C70' Ir2 122.6(2) . . ?
C70' C71' C72' 108.0 . . ?
C70' C71' C76' 126.0 . . ?
C72' C71' C76' 126.0 . . ?
C70' C71' Ir2 71.6(2) . . ?
C72' C71' Ir2 72.0(2) . . ?
C76' C71' Ir2 122.1(2) . . ?
C71' C72' C73' 108.0 . . ?
C71' C72' C77' 126.0 . . ?
C73' C72' C77' 126.0 . . ?
C71' C72' Ir2 70.3(2) . . ?
C73' C72' Ir2 72.4(2) . . ?
C77' C72' Ir2 123.0(2) . . ?
C69' C73' C72' 108.0 . . ?
C69' C73' C78' 126.0 . . ?
C72' C73' C78' 126.0 . . ?
C69' C73' Ir2 71.2(2) . . ?
C72' C73' Ir2 70.4(2) . . ?
C78' C73' Ir2 124.0(2) . . ?
C69' C74' H74D 109.5 . . ?
C69' C74' H74E 109.5 . . ?
H74D C74' H74E 109.5 . . ?
C69' C74' H74F 109.5 . . ?
H74D C74' H74F 109.5 . . ?
H74E C74' H74F 109.5 . . ?
C70' C75' H75D 109.5 . . ?
C70' C75' H75E 109.5 . . ?
H75D C75' H75E 109.5 . . ?
C70' C75' H75F 109.5 . . ?
H75D C75' H75F 109.5 . . ?
H75E C75' H75F 109.5 . . ?
C71' C76' H76D 109.5 . . ?
C71' C76' H76E 109.5 . . ?
H76D C76' H76E 109.5 . . ?
C71' C76' H76F 109.5 . . ?
H76D C76' H76F 109.5 . . ?
H76E C76' H76F 109.5 . . ?
C72' C77' H77D 109.5 . . ?
C72' C77' H77E 109.5 . . ?
H77D C77' H77E 109.5 . . ?
C72' C77' H77F 109.5 . . ?
H77D C77' H77F 109.5 . . ?
H77E C77' H77F 109.5 . . ?
C73' C78' H78D 109.5 . . ?
C73' C78' H78E 109.5 . . ?
H78D C78' H78E 109.5 . . ?
C73' C78' H78F 109.5 . . ?
H78D C78' H78F 109.5 . . ?
H78E C78' H78F 109.5 . . ?
F11' P4 F10' 89.6(11) . . ?
F10 P4 F7 86.8(11) . . ?
F11' P4 F7 92.8(7) . . ?
F10' P4 F7 81.1(11) . . ?
F10 P4 F8 96.8(11) . . ?
F11' P4 F8 86.5(8) . . ?
F10' P4 F8 95.0(11) . . ?
F7 P4 F8 176.0(5) . . ?
F11' P4 F9' 175.4(10) . . ?
F10' P4 F9' 93.9(12) . . ?
F7 P4 F9' 90.8(6) . . ?
F8 P4 F9' 90.2(6) . . ?
F10 P4 F9 103.7(14) . . ?
F7 P4 F9 87.0(9) . . ?
F8 P4 F9 93.7(9) . . ?
F11' P4 F12' 88.5(9) . . ?
F10' P4 F12' 177.5(10) . . ?
F7 P4 F12' 100.6(9) . . ?
F8 P4 F12' 83.3(9) . . ?
F9' P4 F12' 88.0(10) . . ?
F10 P4 F11 92.4(12) . . ?
F7 P4 F11 91.6(5) . . ?
F8 P4 F11 86.6(5) . . ?
F9 P4 F11 163.7(11) . . ?
F10 P4 F12 171.5(14) . . ?
F7 P4 F12 89.1(8) . . ?
F8 P4 F12 87.1(8) . . ?
F9 P4 F12 83.5(11) . . ?
F11 P4 F12 80.2(9) . . ?

_refine_diff_density_max         4.926
_refine_diff_density_min         -2.951
_refine_diff_density_rms         0.169



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga_80627da_d
_database_code_depnum_ccdc_archive 'CCDC 1887422'
loop_
_audit_author_name
_audit_author_address
'Huang shuang'
;Fudan University
China
;
_audit_update_record             
;
2018-12-27 deposited with the CCDC.	2019-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H30 Cl F6 Ir N3 O P'
_chemical_formula_weight         833.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -5.7005 5.2682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   12.7553(6)
_cell_length_b                   16.3267(8)
_cell_length_c                   14.7234(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3066.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9886
_cell_measurement_theta_min      4.63
_cell_measurement_theta_max      58.24

_exptl_crystal_description       sheet
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    6.835
_shelx_estimated_absorpt_T_min   0.390
_shelx_estimated_absorpt_T_max   0.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.292
_exptl_absorpt_correction_T_max  0.515
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20617
_diffrn_reflns_av_unetI/netI     0.0527
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.634
_diffrn_reflns_theta_max         58.242
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.794
_diffrn_reflns_point_group_measured_fraction_full 0.791
_reflns_number_total             5195
_reflns_number_gt                4809
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.529
_reflns_Friedel_fraction_max     0.573
_reflns_Friedel_fraction_full    0.566

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+4.3522P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1495 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.177(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5195
_refine_ls_number_parameters     449
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0889
_refine_ls_wR_factor_gt          0.0861
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.27806(2) 0.20584(2) 0.48696(4) 0.02059(10) Uani 1 1 d . . . . .
Cl1 Cl 0.33477(16) 0.13298(12) 0.62168(14) 0.0296(4) Uani 1 1 d . . . . .
F2 F 0.6682(6) 0.2873(5) 0.3428(10) 0.102(4) Uani 1 1 d D . . . .
F3 F 0.8096(6) 0.3697(5) 0.3478(7) 0.081(2) Uani 1 1 d D . . . .
P1 P 0.7890(17) 0.2714(13) 0.3404(15) 0.043(4) Uani 0.47(2) 1 d D U P A 1
F1 F 0.7684(15) 0.2964(10) 0.2349(16) 0.062(7) Uani 0.47(2) 1 d D U P A 1
F4 F 0.783(2) 0.1795(13) 0.315(2) 0.082(8) Uani 0.47(2) 1 d . U P A 1
F5 F 0.9119(12) 0.2757(11) 0.3132(18) 0.072(6) Uani 0.47(2) 1 d . U P A 1
F6 F 0.824(3) 0.255(2) 0.4395(15) 0.122(11) Uani 0.47(2) 1 d . U P A 1
P1' P 0.7897(14) 0.2744(11) 0.3604(13) 0.044(4) Uani 0.53(2) 1 d D U P A 2
F1' F 0.7628(14) 0.3078(13) 0.4577(12) 0.086(7) Uani 0.53(2) 1 d D U P A 2
F4' F 0.9035(12) 0.2559(13) 0.395(2) 0.103(10) Uani 0.53(2) 1 d D U P A 2
F5' F 0.8147(19) 0.251(2) 0.2582(17) 0.131(12) Uani 0.53(2) 1 d D U P A 2
F6' F 0.758(2) 0.1829(12) 0.381(3) 0.124(11) Uani 0.53(2) 1 d D U P A 2
N1 N 0.1368(5) 0.2243(4) 0.5593(5) 0.0266(14) Uani 1 1 d . . . . .
N2 N 0.2865(4) 0.3805(4) 0.5619(5) 0.0257(15) Uani 1 1 d . . . . .
N3 N 0.4356(5) 0.3177(4) 0.5801(5) 0.0241(13) Uani 1 1 d . . . . .
O1 O -0.0163(4) 0.2779(4) 0.5994(4) 0.0292(12) Uani 1 1 d . . . . .
C1 C 0.0755(6) 0.1611(5) 0.5974(6) 0.0281(18) Uani 1 1 d . . . . .
C2 C 0.0917(7) 0.0769(6) 0.6078(7) 0.038(2) Uani 1 1 d . . . . .
H2 H 0.1558 0.0513 0.5911 0.045 Uiso 1 1 calc R U . . .
C3 C 0.0086(7) 0.0331(6) 0.6439(7) 0.041(2) Uani 1 1 d . . . . .
H3 H 0.0169 -0.0241 0.6535 0.049 Uiso 1 1 calc R U . . .
C4 C -0.0868(7) 0.0694(6) 0.6669(7) 0.042(2) Uani 1 1 d . . . . .
H4 H -0.1416 0.0358 0.6897 0.050 Uiso 1 1 calc R U . . .
C5 C -0.1046(7) 0.1533(6) 0.6574(7) 0.037(2) Uani 1 1 d . . . . .
H5 H -0.1682 0.1792 0.6744 0.045 Uiso 1 1 calc R U . . .
C6 C -0.0194(7) 0.1951(5) 0.6205(6) 0.0305(18) Uani 1 1 d . . . . .
C7 C 0.0803(6) 0.2903(5) 0.5612(6) 0.0265(18) Uani 1 1 d . . . . .
C8 C 0.0976(6) 0.3699(5) 0.5210(5) 0.0255(16) Uani 1 1 d . . . . .
C9 C 0.1941(6) 0.4091(5) 0.5170(5) 0.0231(15) Uani 1 1 d . . . . .
C10 C 0.2025(6) 0.4843(5) 0.4722(7) 0.027(2) Uani 1 1 d . . . . .
H10 H 0.2685 0.5110 0.4693 0.033 Uiso 1 1 calc R U . . .
C11 C 0.1167(7) 0.5199(6) 0.4323(6) 0.037(2) Uani 1 1 d . . . . .
H11 H 0.1236 0.5702 0.4004 0.044 Uiso 1 1 calc R U . . .
C12 C 0.0197(6) 0.4820(5) 0.4389(6) 0.0308(18) Uani 1 1 d . . . . .
H12 H -0.0406 0.5078 0.4142 0.037 Uiso 1 1 calc R U . . .
C13 C 0.0104(5) 0.4080(4) 0.4807(8) 0.0283(14) Uani 1 1 d . . . . .
H13 H -0.0560 0.3817 0.4828 0.034 Uiso 1 1 calc R U . . .
C14 C 0.3379(6) 0.3077(5) 0.5452(6) 0.0253(16) Uani 1 1 d . . . . .
C15 C 0.4447(6) 0.3927(5) 0.6231(5) 0.0251(15) Uani 1 1 d . . . . .
C16 C 0.5295(6) 0.4273(5) 0.6701(6) 0.0304(18) Uani 1 1 d . . . . .
H16 H 0.5945 0.3996 0.6769 0.037 Uiso 1 1 calc R U . . .
C17 C 0.5120(7) 0.5049(5) 0.7061(6) 0.0330(19) Uani 1 1 d . . . . .
H17 H 0.5668 0.5307 0.7392 0.040 Uiso 1 1 calc R U . . .
C18 C 0.4175(7) 0.5460(6) 0.6955(6) 0.0344(19) Uani 1 1 d . . . . .
H18 H 0.4094 0.5992 0.7207 0.041 Uiso 1 1 calc R U . . .
C19 C 0.3350(6) 0.5106(5) 0.6488(5) 0.0263(16) Uani 1 1 d . . . . .
H19 H 0.2697 0.5379 0.6425 0.032 Uiso 1 1 calc R U . . .
C20 C 0.3513(6) 0.4338(5) 0.6116(5) 0.0270(16) Uani 1 1 d . . . . .
C21 C 0.5239(6) 0.2592(6) 0.5774(7) 0.0344(19) Uani 1 1 d . . . . .
H21A H 0.5444 0.2448 0.6395 0.052 Uiso 1 1 calc R U . . .
H21B H 0.5835 0.2843 0.5460 0.052 Uiso 1 1 calc R U . . .
H21C H 0.5024 0.2096 0.5448 0.052 Uiso 1 1 calc R U . . .
C22 C 0.3476(6) 0.2268(5) 0.3543(6) 0.0292(17) Uani 1 1 d . . . . .
C23 C 0.3783(7) 0.1469(6) 0.3866(6) 0.0335(19) Uani 1 1 d . . . . .
C24 C 0.2850(6) 0.0971(5) 0.3941(6) 0.0281(18) Uani 1 1 d . . . . .
C25 C 0.1972(7) 0.1449(5) 0.3694(6) 0.0301(18) Uani 1 1 d . . . . .
C26 C 0.2339(7) 0.2274(6) 0.3475(6) 0.0295(18) Uani 1 1 d . . . . .
C27 C 0.4159(9) 0.2980(6) 0.3325(8) 0.044(3) Uani 1 1 d . . . . .
H27A H 0.4807 0.2945 0.3681 0.067 Uiso 1 1 calc R U . . .
H27B H 0.3791 0.3489 0.3475 0.067 Uiso 1 1 calc R U . . .
H27C H 0.4330 0.2975 0.2676 0.067 Uiso 1 1 calc R U . . .
C28 C 0.4872(7) 0.1159(7) 0.3984(7) 0.045(2) Uani 1 1 d . . . . .
H28A H 0.5065 0.0823 0.3458 0.067 Uiso 1 1 calc R U . . .
H28B H 0.4912 0.0827 0.4537 0.067 Uiso 1 1 calc R U . . .
H28C H 0.5356 0.1624 0.4033 0.067 Uiso 1 1 calc R U . . .
C29 C 0.2853(8) 0.0098(6) 0.4194(9) 0.047(3) Uani 1 1 d . . . . .
H29A H 0.2130 -0.0101 0.4235 0.070 Uiso 1 1 calc R U . . .
H29B H 0.3199 0.0031 0.4784 0.070 Uiso 1 1 calc R U . . .
H29C H 0.3233 -0.0217 0.3733 0.070 Uiso 1 1 calc R U . . .
C30 C 0.0868(7) 0.1186(7) 0.3647(7) 0.038(2) Uani 1 1 d . . . . .
H30A H 0.0688 0.1052 0.3017 0.057 Uiso 1 1 calc R U . . .
H30B H 0.0415 0.1630 0.3863 0.057 Uiso 1 1 calc R U . . .
H30C H 0.0767 0.0702 0.4030 0.057 Uiso 1 1 calc R U . . .
C31 C 0.1699(9) 0.2944(6) 0.3064(7) 0.039(2) Uani 1 1 d . . . . .
H31A H 0.1651 0.2860 0.2407 0.059 Uiso 1 1 calc R U . . .
H31B H 0.2033 0.3473 0.3188 0.059 Uiso 1 1 calc R U . . .
H31C H 0.0995 0.2937 0.3329 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C14 2.021(8) . ?
Ir1 N1 2.115(7) . ?
Ir1 C26 2.158(9) . ?
Ir1 C22 2.173(9) . ?
Ir1 C23 2.178(8) . ?
Ir1 C24 2.244(7) . ?
Ir1 C25 2.247(8) . ?
Ir1 Cl1 2.423(2) . ?
F2 P1 1.56(3) . ?
F2 P1' 1.586(17) . ?
F3 P1' 1.588(19) . ?
F3 P1 1.63(2) . ?
P1 F6 1.55(3) . ?
P1 F4 1.55(3) . ?
P1 F5 1.62(3) . ?
P1 F1 1.63(2) . ?
P1' F4' 1.569(18) . ?
P1' F1' 1.57(2) . ?
P1' F6' 1.58(2) . ?
P1' F5' 1.586(19) . ?
N1 C7 1.297(11) . ?
N1 C1 1.411(10) . ?
N2 C14 1.379(11) . ?
N2 C20 1.406(10) . ?
N2 C9 1.430(10) . ?
N3 C14 1.357(10) . ?
N3 C15 1.384(10) . ?
N3 C21 1.478(10) . ?
O1 C7 1.369(10) . ?
O1 C6 1.388(10) . ?
C1 C6 1.375(12) . ?
C1 C2 1.398(12) . ?
C2 C3 1.385(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(12) . ?
C5 H5 0.9500 . ?
C7 C8 1.445(11) . ?
C8 C9 1.389(11) . ?
C8 C13 1.404(11) . ?
C9 C10 1.398(11) . ?
C10 C11 1.372(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.362(11) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C15 C20 1.378(11) . ?
C15 C16 1.403(11) . ?
C16 C17 1.392(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(11) . ?
C19 H19 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.442(13) . ?
C22 C26 1.454(12) . ?
C22 C27 1.488(12) . ?
C23 C24 1.446(12) . ?
C23 C28 1.489(12) . ?
C24 C25 1.412(12) . ?
C24 C29 1.473(12) . ?
C25 C26 1.463(12) . ?
C25 C30 1.474(12) . ?
C26 C31 1.491(12) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

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
C14 Ir1 N1 89.5(3) . . ?
C14 Ir1 C26 111.6(3) . . ?
N1 Ir1 C26 103.5(3) . . ?
C14 Ir1 C22 95.6(3) . . ?
N1 Ir1 C22 141.1(3) . . ?
C26 Ir1 C22 39.2(3) . . ?
C14 Ir1 C23 115.4(4) . . ?
N1 Ir1 C23 154.8(3) . . ?
C26 Ir1 C23 65.2(3) . . ?
C22 Ir1 C23 38.7(3) . . ?
C14 Ir1 C24 153.6(3) . . ?
N1 Ir1 C24 117.0(3) . . ?
C26 Ir1 C24 63.9(3) . . ?
C22 Ir1 C24 63.9(3) . . ?
C23 Ir1 C24 38.2(3) . . ?
C14 Ir1 C25 149.8(3) . . ?
N1 Ir1 C25 93.4(3) . . ?
C26 Ir1 C25 38.7(3) . . ?
C22 Ir1 C25 64.2(3) . . ?
C23 Ir1 C25 63.3(4) . . ?
C24 Ir1 C25 36.7(3) . . ?
C14 Ir1 Cl1 86.8(2) . . ?
N1 Ir1 Cl1 85.0(2) . . ?
C26 Ir1 Cl1 159.5(2) . . ?
C22 Ir1 Cl1 133.7(2) . . ?
C23 Ir1 Cl1 99.4(3) . . ?
C24 Ir1 Cl1 95.7(2) . . ?
C25 Ir1 Cl1 123.4(2) . . ?
F6 P1 F4 94.6(19) . . ?
F6 P1 F2 107(2) . . ?
F4 P1 F2 96.7(16) . . ?
F6 P1 F5 87.8(18) . . ?
F4 P1 F5 91.8(18) . . ?
F2 P1 F5 162.2(18) . . ?
F6 P1 F1 171.3(19) . . ?
F4 P1 F1 90.2(15) . . ?
F2 P1 F1 79.6(14) . . ?
F5 P1 F1 84.8(14) . . ?
F6 P1 F3 93.3(17) . . ?
F4 P1 F3 168(2) . . ?
F2 P1 F3 89.7(12) . . ?
F5 P1 F3 79.5(12) . . ?
F1 P1 F3 80.9(12) . . ?
F4' P1' F1' 88.4(13) . . ?
F4' P1' F6' 89.5(16) . . ?
F1' P1' F6' 96(2) . . ?
F4' P1' F2 169.6(19) . . ?
F1' P1' F2 83.7(12) . . ?
F6' P1' F2 84.7(14) . . ?
F4' P1' F5' 94.4(17) . . ?
F1' P1' F5' 174(2) . . ?
F6' P1' F5' 90(2) . . ?
F2 P1' F5' 94.2(13) . . ?
F4' P1' F3 94.5(14) . . ?
F1' P1' F3 78.5(12) . . ?
F6' P1' F3 172.8(19) . . ?
F2 P1' F3 90.4(10) . . ?
F5' P1' F3 95.5(17) . . ?
C7 N1 C1 106.9(7) . . ?
C7 N1 Ir1 127.1(6) . . ?
C1 N1 Ir1 124.6(6) . . ?
C14 N2 C20 110.3(6) . . ?
C14 N2 C9 126.2(7) . . ?
C20 N2 C9 121.6(7) . . ?
C14 N3 C15 110.9(6) . . ?
C14 N3 C21 127.8(7) . . ?
C15 N3 C21 121.4(7) . . ?
C7 O1 C6 105.2(6) . . ?
C6 C1 C2 120.0(8) . . ?
C6 C1 N1 106.9(7) . . ?
C2 C1 N1 132.9(8) . . ?
C3 C2 C1 115.9(9) . . ?
C3 C2 H2 122.1 . . ?
C1 C2 H2 122.1 . . ?
C2 C3 C4 122.8(9) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C3 122.3(8) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C6 C5 C4 113.2(8) . . ?
C6 C5 H5 123.4 . . ?
C4 C5 H5 123.4 . . ?
C1 C6 O1 108.2(7) . . ?
C1 C6 C5 125.8(8) . . ?
O1 C6 C5 126.0(8) . . ?
N1 C7 O1 112.7(7) . . ?
N1 C7 C8 130.8(7) . . ?
O1 C7 C8 116.0(7) . . ?
C9 C8 C13 118.7(7) . . ?
C9 C8 C7 124.5(7) . . ?
C13 C8 C7 116.8(7) . . ?
C8 C9 C10 119.5(7) . . ?
C8 C9 N2 124.2(7) . . ?
C10 C9 N2 116.2(7) . . ?
C11 C10 C9 120.9(7) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 119.5(8) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 120.4(7) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C8 121.0(7) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
N3 C14 N2 105.4(7) . . ?
N3 C14 Ir1 127.3(6) . . ?
N2 C14 Ir1 127.3(5) . . ?
C20 C15 N3 107.6(6) . . ?
C20 C15 C16 122.1(8) . . ?
N3 C15 C16 130.3(7) . . ?
C17 C16 C15 115.5(8) . . ?
C17 C16 H16 122.2 . . ?
C15 C16 H16 122.2 . . ?
C18 C17 C16 122.4(8) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C19 C18 C17 120.9(8) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C20 C19 C18 117.5(8) . . ?
C20 C19 H19 121.3 . . ?
C18 C19 H19 121.3 . . ?
C15 C20 C19 121.5(7) . . ?
C15 C20 N2 105.7(7) . . ?
C19 C20 N2 132.8(7) . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C26 107.5(7) . . ?
C23 C22 C27 128.2(8) . . ?
C26 C22 C27 124.3(8) . . ?
C23 C22 Ir1 70.8(5) . . ?
C26 C22 Ir1 69.8(5) . . ?
C27 C22 Ir1 123.7(7) . . ?
C22 C23 C24 108.1(8) . . ?
C22 C23 C28 126.8(9) . . ?
C24 C23 C28 124.6(9) . . ?
C22 C23 Ir1 70.5(5) . . ?
C24 C23 Ir1 73.4(4) . . ?
C28 C23 Ir1 128.3(7) . . ?
C25 C24 C23 108.7(8) . . ?
C25 C24 C29 127.0(8) . . ?
C23 C24 C29 124.2(8) . . ?
C25 C24 Ir1 71.8(5) . . ?
C23 C24 Ir1 68.5(5) . . ?
C29 C24 Ir1 127.7(7) . . ?
C24 C25 C26 108.2(7) . . ?
C24 C25 C30 127.5(9) . . ?
C26 C25 C30 124.3(8) . . ?
C24 C25 Ir1 71.5(5) . . ?
C26 C25 Ir1 67.4(4) . . ?
C30 C25 Ir1 127.1(7) . . ?
C22 C26 C25 107.3(7) . . ?
C22 C26 C31 125.4(8) . . ?
C25 C26 C31 126.1(8) . . ?
C22 C26 Ir1 70.9(5) . . ?
C25 C26 Ir1 73.9(5) . . ?
C31 C26 Ir1 130.4(6) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 C6 0.4(10) . . . . ?
Ir1 N1 C1 C6 -167.1(6) . . . . ?
C7 N1 C1 C2 175.2(10) . . . . ?
Ir1 N1 C1 C2 7.7(14) . . . . ?
C6 C1 C2 C3 -1.5(14) . . . . ?
N1 C1 C2 C3 -175.8(9) . . . . ?
C1 C2 C3 C4 1.5(15) . . . . ?
C2 C3 C4 C5 -1.9(17) . . . . ?
C3 C4 C5 C6 2.0(15) . . . . ?
C2 C1 C6 O1 -177.1(8) . . . . ?
N1 C1 C6 O1 -1.5(10) . . . . ?
C2 C1 C6 C5 2.1(15) . . . . ?
N1 C1 C6 C5 177.7(9) . . . . ?
C7 O1 C6 C1 1.9(10) . . . . ?
C7 O1 C6 C5 -177.2(9) . . . . ?
C4 C5 C6 C1 -2.2(15) . . . . ?
C4 C5 C6 O1 176.8(9) . . . . ?
C1 N1 C7 O1 0.8(10) . . . . ?
Ir1 N1 C7 O1 167.9(5) . . . . ?
C1 N1 C7 C8 -170.8(9) . . . . ?
Ir1 N1 C7 C8 -3.7(14) . . . . ?
C6 O1 C7 N1 -1.7(10) . . . . ?
C6 O1 C7 C8 171.2(7) . . . . ?
N1 C7 C8 C9 -39.6(14) . . . . ?
O1 C7 C8 C9 149.0(8) . . . . ?
N1 C7 C8 C13 138.2(10) . . . . ?
O1 C7 C8 C13 -33.2(11) . . . . ?
C13 C8 C9 C10 -1.0(12) . . . . ?
C7 C8 C9 C10 176.7(8) . . . . ?
C13 C8 C9 N2 174.3(8) . . . . ?
C7 C8 C9 N2 -8.0(13) . . . . ?
C14 N2 C9 C8 63.3(12) . . . . ?
C20 N2 C9 C8 -134.0(9) . . . . ?
C14 N2 C9 C10 -121.3(9) . . . . ?
C20 N2 C9 C10 41.4(11) . . . . ?
C8 C9 C10 C11 0.2(13) . . . . ?
N2 C9 C10 C11 -175.5(8) . . . . ?
C9 C10 C11 C12 1.9(14) . . . . ?
C10 C11 C12 C13 -3.2(15) . . . . ?
C11 C12 C13 C8 2.4(15) . . . . ?
C9 C8 C13 C12 -0.3(14) . . . . ?
C7 C8 C13 C12 -178.2(9) . . . . ?
C15 N3 C14 N2 3.8(9) . . . . ?
C21 N3 C14 N2 -177.5(8) . . . . ?
C15 N3 C14 Ir1 -173.4(6) . . . . ?
C21 N3 C14 Ir1 5.3(13) . . . . ?
C20 N2 C14 N3 -3.2(9) . . . . ?
C9 N2 C14 N3 161.1(7) . . . . ?
C20 N2 C14 Ir1 174.0(6) . . . . ?
C9 N2 C14 Ir1 -21.7(12) . . . . ?
C14 N3 C15 C20 -2.9(9) . . . . ?
C21 N3 C15 C20 178.2(8) . . . . ?
C14 N3 C15 C16 178.1(8) . . . . ?
C21 N3 C15 C16 -0.7(13) . . . . ?
C20 C15 C16 C17 1.5(12) . . . . ?
N3 C15 C16 C17 -179.7(8) . . . . ?
C15 C16 C17 C18 -0.7(13) . . . . ?
C16 C17 C18 C19 0.7(14) . . . . ?
C17 C18 C19 C20 -1.4(12) . . . . ?
N3 C15 C20 C19 178.6(7) . . . . ?
C16 C15 C20 C19 -2.3(12) . . . . ?
N3 C15 C20 N2 0.8(8) . . . . ?
C16 C15 C20 N2 179.9(7) . . . . ?
C18 C19 C20 C15 2.2(12) . . . . ?
C18 C19 C20 N2 179.3(9) . . . . ?
C14 N2 C20 C15 1.5(9) . . . . ?
C9 N2 C20 C15 -163.7(7) . . . . ?
C14 N2 C20 C19 -176.0(9) . . . . ?
C9 N2 C20 C19 18.9(13) . . . . ?
C26 C22 C23 C24 3.7(10) . . . . ?
C27 C22 C23 C24 -177.4(9) . . . . ?
Ir1 C22 C23 C24 64.2(6) . . . . ?
C26 C22 C23 C28 175.7(9) . . . . ?
C27 C22 C23 C28 -5.4(16) . . . . ?
Ir1 C22 C23 C28 -123.7(10) . . . . ?
C26 C22 C23 Ir1 -60.5(6) . . . . ?
C27 C22 C23 Ir1 118.3(10) . . . . ?
C22 C23 C24 C25 -1.6(10) . . . . ?
C28 C23 C24 C25 -173.9(8) . . . . ?
Ir1 C23 C24 C25 60.7(6) . . . . ?
C22 C23 C24 C29 175.9(9) . . . . ?
C28 C23 C24 C29 3.6(15) . . . . ?
Ir1 C23 C24 C29 -121.8(9) . . . . ?
C22 C23 C24 Ir1 -62.3(6) . . . . ?
C28 C23 C24 Ir1 125.4(10) . . . . ?
C23 C24 C25 C26 -1.1(10) . . . . ?
C29 C24 C25 C26 -178.6(9) . . . . ?
Ir1 C24 C25 C26 57.5(6) . . . . ?
C23 C24 C25 C30 178.2(9) . . . . ?
C29 C24 C25 C30 0.8(15) . . . . ?
Ir1 C24 C25 C30 -123.1(10) . . . . ?
C23 C24 C25 Ir1 -58.7(6) . . . . ?
C29 C24 C25 Ir1 123.9(10) . . . . ?
C23 C22 C26 C25 -4.3(9) . . . . ?
C27 C22 C26 C25 176.7(9) . . . . ?
Ir1 C22 C26 C25 -65.5(6) . . . . ?
C23 C22 C26 C31 -172.3(9) . . . . ?
C27 C22 C26 C31 8.8(14) . . . . ?
Ir1 C22 C26 C31 126.5(9) . . . . ?
C23 C22 C26 Ir1 61.2(6) . . . . ?
C27 C22 C26 Ir1 -117.8(9) . . . . ?
C24 C25 C26 C22 3.4(9) . . . . ?
C30 C25 C26 C22 -176.0(8) . . . . ?
Ir1 C25 C26 C22 63.5(5) . . . . ?
C24 C25 C26 C31 171.3(8) . . . . ?
C30 C25 C26 C31 -8.1(14) . . . . ?
Ir1 C25 C26 C31 -128.6(9) . . . . ?
C24 C25 C26 Ir1 -60.1(6) . . . . ?
C30 C25 C26 Ir1 120.5(9) . . . . ?

_refine_diff_density_max         0.876
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.125

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga_80412d_a
_database_code_depnum_ccdc_archive 'CCDC 1887421'
loop_
_audit_author_name
_audit_author_address
'Huang shuang'
;Fudan University
China
;
_audit_update_record             
;
2018-12-27 deposited with the CCDC.	2019-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H42 Br0.13 Cl0.87 F6 Ir N3 O P'
_chemical_formula_weight         935.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -5.7005 5.2682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.9338 1.0006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9323(4)
_cell_length_b                   20.3254(7)
_cell_length_c                   17.5400(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.6660(10)
_cell_angle_gamma                90
_cell_volume                     3733.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.97
_cell_measurement_theta_max      56.98

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_F_000             1866
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    5.755
_shelx_estimated_absorpt_T_min   0.196
_shelx_estimated_absorpt_T_max   0.392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.173
_exptl_absorpt_correction_T_max  0.336
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33567
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.784
_diffrn_reflns_theta_max         57.030
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7625
_reflns_number_gt                7106
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0231P)²+6.1895P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7625
_refine_ls_number_parameters     524
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0710
_refine_ls_wR_factor_gt          0.0694
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.39106(2) 0.66859(2) 0.30170(2) 0.02521(6) Uani 1 1 d . . . . .
Cl1 Cl 0.59361(6) 0.61431(4) 0.31502(4) 0.03204(15) Uani 0.87 1 d . . P . .
Br1 Br 0.59361(6) 0.61431(4) 0.31502(4) 0.03204(15) Uani 0.13 1 d . . P . .
P1 P 0.00851(11) 0.35886(7) 0.03159(7) 0.0561(3) Uani 1 1 d D . . . .
F1 F 0.1524(7) 0.3685(6) 0.0629(7) 0.132(4) Uani 0.679(7) 1 d . U P A 1
F2 F -0.1455(4) 0.3654(3) -0.0032(3) 0.0819(18) Uani 0.679(7) 1 d . U P A 1
F3 F -0.0055(6) 0.3713(3) 0.1170(3) 0.0729(17) Uani 0.679(7) 1 d . U P A 1
F4 F 0.0115(8) 0.3570(5) -0.0586(4) 0.116(3) Uani 0.679(7) 1 d . U P A 1
F5 F 0.0017(7) 0.4402(3) 0.0231(3) 0.114(3) Uani 0.679(7) 1 d D U P A 1
F6 F -0.0036(10) 0.2865(3) 0.0336(4) 0.105(3) Uani 0.679(7) 1 d . U P A 1
F1' F 0.0820(12) 0.2995(6) -0.0002(9) 0.098(5) Uani 0.321(7) 1 d D U P A 2
F2' F -0.0380(15) 0.4092(9) 0.0805(12) 0.130(6) Uani 0.321(7) 1 d D U P A 2
F3' F -0.0991(13) 0.3050(9) 0.0316(6) 0.099(5) Uani 0.321(7) 1 d . U P A 2
F4' F 0.1367(16) 0.3915(8) 0.0477(11) 0.099(7) Uani 0.321(7) 1 d D U P A 2
F5' F 0.0839(14) 0.3233(9) 0.1201(7) 0.127(6) Uani 0.321(7) 1 d D U P A 2
F6' F -0.0417(16) 0.3742(8) -0.0516(8) 0.100(5) Uani 0.321(7) 1 d D U P A 2
N1 N 0.3765(2) 0.61041(14) 0.39834(15) 0.0274(6) Uani 1 1 d . . . . .
N2 N 0.1969(2) 0.56139(15) 0.22937(16) 0.0302(6) Uani 1 1 d . . . . .
N3 N 0.3375(3) 0.56546(13) 0.16670(15) 0.0264(5) Uani 1 1 d . . . . .
O1 O 0.2925(2) 0.55367(14) 0.47977(14) 0.0381(6) Uani 1 1 d . . . . .
C1 C 0.4719(3) 0.60249(16) 0.47168(18) 0.0264(6) Uani 1 1 d . . . . .
C2 C 0.5956(3) 0.62556(17) 0.4994(2) 0.0298(7) Uani 1 1 d . . . . .
H2 H 0.6319 0.6516 0.4665 0.036 Uiso 1 1 calc R U . . .
C3 C 0.6661(3) 0.60965(18) 0.5770(2) 0.0343(8) Uani 1 1 d . . . . .
C4 C 0.6085(3) 0.57070(18) 0.6236(2) 0.0356(8) Uani 1 1 d . . . . .
H4 H 0.6578 0.5591 0.6759 0.043 Uiso 1 1 calc R U . . .
C5 C 0.4837(4) 0.54853(18) 0.5970(2) 0.0360(8) Uani 1 1 d . . . . .
H5 H 0.4461 0.5225 0.6292 0.043 Uiso 1 1 calc R U . . .
C6 C 0.4180(3) 0.56683(17) 0.5208(2) 0.0308(7) Uani 1 1 d . . . . .
C7 C 0.2748(3) 0.58214(19) 0.4074(2) 0.0337(8) Uani 1 1 d . . . . .
C8 C 0.1444(3) 0.5833(2) 0.3556(2) 0.0453(10) Uani 1 1 d . . . . .
C9 C 0.0488(4) 0.5926(4) 0.3934(3) 0.0784(19) Uani 1 1 d . U . . .
H9 H 0.0711 0.5963 0.4497 0.094 Uiso 1 1 calc R U . . .
C10 C -0.0775(4) 0.5964(4) 0.3492(3) 0.099(2) Uani 1 1 d . U . . .
H10 H -0.1419 0.6014 0.3754 0.119 Uiso 1 1 calc R U . . .
C11 C -0.1110(4) 0.5930(4) 0.2675(3) 0.089(2) Uani 1 1 d . U . . .
H11 H -0.1979 0.5975 0.2373 0.107 Uiso 1 1 calc R U . . .
C12 C -0.0181(4) 0.5830(3) 0.2293(3) 0.0580(13) Uani 1 1 d . . . . .
H12 H -0.0412 0.5797 0.1729 0.070 Uiso 1 1 calc R U . . .
C13 C 0.1091(3) 0.5780(2) 0.2736(2) 0.0394(9) Uani 1 1 d . . . . .
C14 C 0.3040(3) 0.59404(16) 0.22716(18) 0.0258(6) Uani 1 1 d . . . . .
C15 C 0.2527(3) 0.51592(18) 0.1319(2) 0.0339(7) Uani 1 1 d . . . . .
H15 H 0.2566 0.4890 0.0884 0.041 Uiso 1 1 calc R U . . .
C16 C 0.1648(3) 0.51325(19) 0.1707(2) 0.0353(8) Uani 1 1 d . . . . .
H16 H 0.0939 0.4841 0.1605 0.042 Uiso 1 1 calc R U . . .
C17 C 0.8032(4) 0.6355(2) 0.6082(2) 0.0432(9) Uani 1 1 d . . . . .
C18 C 0.8782(4) 0.6166(4) 0.5498(3) 0.0797(19) Uani 1 1 d . . . . .
H18A H 0.8772 0.5687 0.5435 0.120 Uiso 1 1 calc R U . . .
H18B H 0.9666 0.6318 0.5705 0.120 Uiso 1 1 calc R U . . .
H18C H 0.8387 0.6373 0.4981 0.120 Uiso 1 1 calc R U . . .
C19 C 0.8009(5) 0.7109(3) 0.6118(4) 0.0756(16) Uani 1 1 d . . . . .
H19A H 0.7564 0.7284 0.5590 0.113 Uiso 1 1 calc R U . . .
H19B H 0.8886 0.7277 0.6284 0.113 Uiso 1 1 calc R U . . .
H19C H 0.7563 0.7248 0.6502 0.113 Uiso 1 1 calc R U . . .
C20 C 0.8729(5) 0.6080(3) 0.6899(3) 0.0737(16) Uani 1 1 d . . . . .
H20A H 0.8277 0.6211 0.7284 0.111 Uiso 1 1 calc R U . . .
H20B H 0.9602 0.6254 0.7068 0.111 Uiso 1 1 calc R U . . .
H20C H 0.8756 0.5599 0.6872 0.111 Uiso 1 1 calc R U . . .
C21 C 0.4391(3) 0.58454(16) 0.1323(2) 0.0286(7) Uani 1 1 d . . . . .
H21A H 0.4824 0.6242 0.1603 0.034 Uiso 1 1 calc R U . . .
H21B H 0.4006 0.5964 0.0758 0.034 Uiso 1 1 calc R U . . .
C22 C 0.5379(3) 0.53103(16) 0.13741(19) 0.0271(7) Uani 1 1 d . . . . .
C23 C 0.6236(3) 0.53760(17) 0.0916(2) 0.0317(7) Uani 1 1 d . . . . .
C24 C 0.7167(3) 0.4895(2) 0.0978(2) 0.0395(8) Uani 1 1 d . . . . .
H24 H 0.7747 0.4934 0.0668 0.047 Uiso 1 1 calc R U . . .
C25 C 0.7264(4) 0.43632(19) 0.1482(2) 0.0443(9) Uani 1 1 d . . . . .
H25 H 0.7903 0.4039 0.1515 0.053 Uiso 1 1 calc R U . . .
C26 C 0.6422(4) 0.43039(19) 0.1938(2) 0.0443(9) Uani 1 1 d . . . . .
H26 H 0.6494 0.3943 0.2292 0.053 Uiso 1 1 calc R U . . .
C27 C 0.5479(4) 0.47711(17) 0.1876(2) 0.0352(8) Uani 1 1 d . . . . .
H27 H 0.4892 0.4723 0.2180 0.042 Uiso 1 1 calc R U . . .
C28 C 0.6173(4) 0.5956(2) 0.0374(2) 0.0419(9) Uani 1 1 d . . . . .
H28A H 0.6902 0.5944 0.0155 0.063 Uiso 1 1 calc R U . . .
H28B H 0.6199 0.6364 0.0676 0.063 Uiso 1 1 calc R U . . .
H28C H 0.5377 0.5939 -0.0061 0.063 Uiso 1 1 calc R U . . .
C29 C 0.3706(4) 0.76180(17) 0.3617(2) 0.0368(8) Uani 1 1 d . . . . .
C30 C 0.4767(4) 0.76736(17) 0.3328(2) 0.0402(9) Uani 1 1 d . . . . .
C31 C 0.4312(5) 0.75722(18) 0.2465(3) 0.0537(12) Uani 1 1 d . . . . .
C32 C 0.2965(5) 0.7483(2) 0.2248(2) 0.0546(12) Uani 1 1 d . . . . .
C33 C 0.2581(4) 0.74824(19) 0.2956(2) 0.0460(10) Uani 1 1 d . . . . .
C34 C 0.3684(5) 0.7684(2) 0.4458(2) 0.0501(10) Uani 1 1 d . . . . .
H34A H 0.4544 0.7608 0.4814 0.075 Uiso 1 1 calc R U . . .
H34B H 0.3094 0.7360 0.4568 0.075 Uiso 1 1 calc R U . . .
H34C H 0.3402 0.8128 0.4545 0.075 Uiso 1 1 calc R U . . .
C35 C 0.6108(4) 0.7829(2) 0.3788(4) 0.0661(14) Uani 1 1 d . . . . .
H35A H 0.6289 0.8292 0.3705 0.099 Uiso 1 1 calc R U . . .
H35B H 0.6694 0.7547 0.3606 0.099 Uiso 1 1 calc R U . . .
H35C H 0.6221 0.7752 0.4356 0.099 Uiso 1 1 calc R U . . .
C36 C 0.5144(8) 0.7639(3) 0.1926(4) 0.094(2) Uani 1 1 d . U . . .
H36A H 0.4737 0.7421 0.1418 0.141 Uiso 1 1 calc R U . . .
H36B H 0.5974 0.7434 0.2175 0.141 Uiso 1 1 calc R U . . .
H36C H 0.5267 0.8107 0.1832 0.141 Uiso 1 1 calc R U . . .
C37 C 0.2107(7) 0.7428(3) 0.1418(3) 0.098(2) Uani 1 1 d . U . . .
H37A H 0.1386 0.7140 0.1413 0.147 Uiso 1 1 calc R U . . .
H37B H 0.2585 0.7242 0.1074 0.147 Uiso 1 1 calc R U . . .
H37C H 0.1788 0.7865 0.1223 0.147 Uiso 1 1 calc R U . . .
C38 C 0.1236(4) 0.7474(3) 0.3009(4) 0.0824(19) Uani 1 1 d . U . . .
H38A H 0.0950 0.7925 0.3052 0.124 Uiso 1 1 calc R U . . .
H38B H 0.1201 0.7222 0.3479 0.124 Uiso 1 1 calc R U . . .
H38C H 0.0677 0.7267 0.2530 0.124 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C14 2.049(3) . ?
Ir1 N1 2.110(3) . ?
Ir1 C31 2.149(4) . ?
Ir1 C33 2.158(4) . ?
Ir1 C32 2.171(4) . ?
Ir1 C29 2.209(3) . ?
Ir1 C30 2.216(4) . ?
Ir1 Cl1 2.4245(7) . ?
P1 F6' 1.438(11) . ?
P1 F6 1.478(6) . ?
P1 F4' 1.502(14) . ?
P1 F2' 1.513(8) . ?
P1 F1 1.523(7) . ?
P1 F3 1.570(4) . ?
P1 F4 1.593(6) . ?
P1 F3' 1.608(10) . ?
P1 F2 1.623(4) . ?
P1 F1' 1.633(7) . ?
P1 F5 1.660(5) . ?
P1 F5' 1.696(12) . ?
N1 C7 1.301(4) . ?
N1 C1 1.414(4) . ?
N2 C14 1.357(4) . ?
N2 C16 1.389(4) . ?
N2 C13 1.436(4) . ?
N3 C14 1.349(4) . ?
N3 C15 1.387(4) . ?
N3 C21 1.460(4) . ?
O1 C7 1.358(4) . ?
O1 C6 1.381(4) . ?
C1 C6 1.381(5) . ?
C1 C2 1.382(5) . ?
C2 C3 1.396(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.409(5) . ?
C3 C17 1.534(5) . ?
C4 C5 1.385(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.375(5) . ?
C5 H5 0.9500 . ?
C7 C8 1.454(5) . ?
C8 C13 1.382(5) . ?
C8 C9 1.402(5) . ?
C9 C10 1.377(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(5) . ?
C12 H12 0.9500 . ?
C15 C16 1.330(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C20 1.523(6) . ?
C17 C18 1.532(6) . ?
C17 C19 1.535(7) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.517(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.390(5) . ?
C22 C23 1.404(5) . ?
C23 C24 1.393(5) . ?
C23 C28 1.504(5) . ?
C24 C25 1.381(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(5) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.397(6) . ?
C29 C33 1.454(5) . ?
C29 C34 1.488(5) . ?
C30 C31 1.467(6) . ?
C30 C35 1.490(6) . ?
C31 C32 1.423(7) . ?
C31 C36 1.494(7) . ?
C32 C33 1.420(7) . ?
C32 C37 1.492(6) . ?
C33 C38 1.500(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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
C14 Ir1 N1 88.28(11) . . ?
C14 Ir1 C31 116.72(15) . . ?
N1 Ir1 C31 154.69(14) . . ?
C14 Ir1 C33 109.88(13) . . ?
N1 Ir1 C33 104.82(15) . . ?
C31 Ir1 C33 64.55(18) . . ?
C14 Ir1 C32 95.97(14) . . ?
N1 Ir1 C32 141.75(16) . . ?
C31 Ir1 C32 38.45(19) . . ?
C33 Ir1 C32 38.30(17) . . ?
C14 Ir1 C29 147.80(13) . . ?
N1 Ir1 C29 93.26(12) . . ?
C31 Ir1 C29 63.74(15) . . ?
C33 Ir1 C29 38.88(13) . . ?
C32 Ir1 C29 63.95(14) . . ?
C14 Ir1 C30 155.96(14) . . ?
N1 Ir1 C30 115.69(13) . . ?
C31 Ir1 C30 39.24(16) . . ?
C33 Ir1 C30 64.12(15) . . ?
C32 Ir1 C30 64.49(16) . . ?
C29 Ir1 C30 36.79(14) . . ?
C14 Ir1 Cl1 88.24(9) . . ?
N1 Ir1 Cl1 86.83(7) . . ?
C31 Ir1 Cl1 97.24(14) . . ?
C33 Ir1 Cl1 158.40(12) . . ?
C32 Ir1 Cl1 131.18(15) . . ?
C29 Ir1 Cl1 123.97(10) . . ?
C30 Ir1 Cl1 94.53(10) . . ?
F6' P1 F4' 99.2(9) . . ?
F6' P1 F2' 109.7(11) . . ?
F4' P1 F2' 92.4(9) . . ?
F6 P1 F1 102.1(6) . . ?
F6 P1 F3 95.9(4) . . ?
F1 P1 F3 90.5(5) . . ?
F6 P1 F4 91.6(5) . . ?
F1 P1 F4 92.7(6) . . ?
F3 P1 F4 171.0(5) . . ?
F6' P1 F3' 94.6(8) . . ?
F4' P1 F3' 160.8(11) . . ?
F2' P1 F3' 95.5(10) . . ?
F6 P1 F2 90.0(4) . . ?
F1 P1 F2 167.9(5) . . ?
F3 P1 F2 88.4(3) . . ?
F4 P1 F2 86.8(4) . . ?
F6' P1 F1' 84.0(8) . . ?
F4' P1 F1' 82.4(8) . . ?
F2' P1 F1' 166.0(10) . . ?
F3' P1 F1' 85.9(8) . . ?
F6 P1 F5 172.4(4) . . ?
F1 P1 F5 85.4(5) . . ?
F3 P1 F5 84.9(3) . . ?
F4 P1 F5 87.0(5) . . ?
F2 P1 F5 82.5(3) . . ?
F6' P1 F5' 164.7(10) . . ?
F4' P1 F5' 80.5(9) . . ?
F2' P1 F5' 85.6(10) . . ?
F3' P1 F5' 82.7(7) . . ?
F1' P1 F5' 80.8(9) . . ?
C7 N1 C1 105.8(3) . . ?
C7 N1 Ir1 127.5(2) . . ?
C1 N1 Ir1 126.1(2) . . ?
C14 N2 C16 111.1(3) . . ?
C14 N2 C13 128.1(3) . . ?
C16 N2 C13 119.9(3) . . ?
C14 N3 C15 111.2(3) . . ?
C14 N3 C21 128.4(3) . . ?
C15 N3 C21 120.2(3) . . ?
C7 O1 C6 105.0(3) . . ?
C6 C1 C2 120.5(3) . . ?
C6 C1 N1 107.0(3) . . ?
C2 C1 N1 132.4(3) . . ?
C1 C2 C3 118.4(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C2 C3 C4 118.8(3) . . ?
C2 C3 C17 118.5(3) . . ?
C4 C3 C17 122.7(3) . . ?
C5 C4 C3 123.2(3) . . ?
C5 C4 H4 118.4 . . ?
C3 C4 H4 118.4 . . ?
C6 C5 C4 115.4(3) . . ?
C6 C5 H5 122.3 . . ?
C4 C5 H5 122.3 . . ?
C5 C6 O1 128.2(3) . . ?
C5 C6 C1 123.5(3) . . ?
O1 C6 C1 108.3(3) . . ?
N1 C7 O1 113.9(3) . . ?
N1 C7 C8 129.5(3) . . ?
O1 C7 C8 116.2(3) . . ?
C13 C8 C9 118.6(4) . . ?
C13 C8 C7 125.4(3) . . ?
C9 C8 C7 115.9(3) . . ?
C10 C9 C8 120.3(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.9(4) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 119.8(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C8 C13 C12 120.8(3) . . ?
C8 C13 N2 123.4(3) . . ?
C12 C13 N2 115.6(3) . . ?
N3 C14 N2 104.1(3) . . ?
N3 C14 Ir1 129.7(2) . . ?
N2 C14 Ir1 126.2(2) . . ?
C16 C15 N3 107.1(3) . . ?
C16 C15 H15 126.4 . . ?
N3 C15 H15 126.4 . . ?
C15 C16 N2 106.5(3) . . ?
C15 C16 H16 126.7 . . ?
N2 C16 H16 126.7 . . ?
C20 C17 C18 108.6(4) . . ?
C20 C17 C3 112.5(4) . . ?
C18 C17 C3 109.4(3) . . ?
C20 C17 C19 109.7(4) . . ?
C18 C17 C19 107.2(4) . . ?
C3 C17 C19 109.3(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 C22 113.5(3) . . ?
N3 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
N3 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C27 C22 C23 119.5(3) . . ?
C27 C22 C21 121.9(3) . . ?
C23 C22 C21 118.6(3) . . ?
C24 C23 C22 118.8(3) . . ?
C24 C23 C28 120.0(3) . . ?
C22 C23 C28 121.3(3) . . ?
C25 C24 C23 121.3(3) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 119.7(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 119.9(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C26 C27 C22 120.8(3) . . ?
C26 C27 H27 119.6 . . ?
C22 C27 H27 119.6 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C33 109.1(4) . . ?
C30 C29 C34 127.1(4) . . ?
C33 C29 C34 123.9(4) . . ?
C30 C29 Ir1 71.9(2) . . ?
C33 C29 Ir1 68.64(19) . . ?
C34 C29 Ir1 125.6(3) . . ?
C29 C30 C31 107.0(4) . . ?
C29 C30 C35 127.7(4) . . ?
C31 C30 C35 125.3(4) . . ?
C29 C30 Ir1 71.3(2) . . ?
C31 C30 Ir1 67.9(2) . . ?
C35 C30 Ir1 127.3(3) . . ?
C32 C31 C30 108.2(4) . . ?
C32 C31 C36 127.9(5) . . ?
C30 C31 C36 123.5(5) . . ?
C32 C31 Ir1 71.6(2) . . ?
C30 C31 Ir1 72.8(2) . . ?
C36 C31 Ir1 127.0(3) . . ?
C33 C32 C31 108.0(3) . . ?
C33 C32 C37 126.3(5) . . ?
C31 C32 C37 125.7(5) . . ?
C33 C32 Ir1 70.3(2) . . ?
C31 C32 Ir1 69.9(2) . . ?
C37 C32 Ir1 127.1(3) . . ?
C32 C33 C29 107.6(4) . . ?
C32 C33 C38 126.5(4) . . ?
C29 C33 C38 124.9(4) . . ?
C32 C33 Ir1 71.4(2) . . ?
C29 C33 Ir1 72.5(2) . . ?
C38 C33 Ir1 130.3(3) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_refine_diff_density_max         0.771
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.086

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ga_70402c_a
_database_code_depnum_ccdc_archive 'CCDC 1887420'
loop_
_audit_author_name
_audit_author_address
'Huang shuang'
;Fudan University
China
;
_audit_update_record             
;
2018-12-27 deposited with the CCDC.	2019-03-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27.50 H34 Cl F6 Ir N O3 P'
_chemical_formula_weight         799.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -5.7005 5.2682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.1859(9)
_cell_length_b                   12.0306(5)
_cell_length_c                   29.5949(16)
_cell_angle_alpha                90
_cell_angle_beta                 95.508(2)
_cell_angle_gamma                90
_cell_volume                     6090.7(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4069
_cell_measurement_theta_min      3.45
_cell_measurement_theta_max      29.28

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_F_000             3144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    6.878
_shelx_estimated_absorpt_T_min   0.268
_shelx_estimated_absorpt_T_max   0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.342
_exptl_absorpt_correction_T_max  0.581
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48562
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.488
_diffrn_reflns_theta_max         59.419
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             13412
_reflns_number_gt                12250
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1734P)²+9.4139P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13412
_refine_ls_number_parameters     746
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0834
_refine_ls_wR_factor_ref         0.2208
_refine_ls_wR_factor_gt          0.2137
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.76687(2) 0.64887(2) 0.63597(2) 0.02624(12) Uani 1 1 d . . . . .
Ir2 Ir 0.65462(2) 0.74088(2) 0.43752(2) 0.02847(12) Uani 1 1 d . . . . .
P1 P 0.46160(11) 0.68657(16) 0.56987(7) 0.0408(4) Uani 1 1 d . . . . .
P2 P 0.67651(15) 0.07430(17) 0.66177(7) 0.0520(5) Uani 1 1 d . . . . .
N1 N 0.8557(3) 0.6984(4) 0.59673(16) 0.0280(10) Uani 1 1 d . . . . .
N2 N 0.7717(3) 0.6887(5) 0.44049(18) 0.0346(11) Uani 1 1 d . . . . .
O1 O 0.9484(3) 0.6713(4) 0.54924(15) 0.0346(9) Uani 1 1 d . . . . .
O2 O 0.7252(3) 0.5640(4) 0.57637(15) 0.0356(10) Uani 1 1 d . . . . .
O3 O 0.6939(3) 0.7729(5) 0.60207(18) 0.0448(12) Uani 1 1 d . . . . .
O4 O 0.9002(3) 0.7215(5) 0.44657(19) 0.0476(12) Uani 1 1 d . . . . .
O5 O 0.6941(3) 0.8044(4) 0.50187(15) 0.0351(10) Uani 1 1 d . . . . .
O6 O 0.6307(3) 0.6044(5) 0.47978(19) 0.0512(13) Uani 1 1 d . . . . .
F1 F 0.3964(3) 0.6024(5) 0.5834(2) 0.0690(15) Uani 1 1 d . . . . .
F2 F 0.5269(4) 0.7669(5) 0.5544(3) 0.0766(18) Uani 1 1 d . . . . .
F3 F 0.4757(4) 0.6055(6) 0.5287(3) 0.089(2) Uani 1 1 d . . . . .
F4 F 0.4437(6) 0.7675(6) 0.6086(3) 0.101(3) Uani 1 1 d . . . . .
F5 F 0.3972(4) 0.7486(6) 0.5376(3) 0.093(2) Uani 1 1 d . . . . .
F6 F 0.5271(4) 0.6252(7) 0.6007(3) 0.107(3) Uani 1 1 d . . . . .
F7 F 0.7409(3) -0.0130(4) 0.64835(18) 0.0607(13) Uani 1 1 d . . . . .
F8 F 0.6130(5) 0.1611(5) 0.6751(2) 0.083(2) Uani 1 1 d . . . . .
F9 F 0.6615(5) 0.0046(7) 0.7055(2) 0.093(2) Uani 1 1 d . . . . .
F10 F 0.6969(7) 0.1501(8) 0.6215(3) 0.141(5) Uani 1 1 d . U . . .
F11 F 0.7440(5) 0.1361(7) 0.6932(3) 0.104(3) Uani 1 1 d . U . . .
F12 F 0.6146(5) 0.0097(10) 0.6318(4) 0.149(5) Uani 1 1 d . U . . .
C1 C 0.9125(4) 0.7848(5) 0.6038(2) 0.0288(11) Uani 1 1 d . . . . .
C2 C 0.9169(4) 0.8740(6) 0.6330(2) 0.0332(13) Uani 1 1 d . . . . .
H2 H 0.8773 0.8882 0.6525 0.040 Uiso 1 1 calc R U . . .
C3 C 0.9829(4) 0.9431(5) 0.6326(2) 0.0347(13) Uani 1 1 d . . . . .
C4 C 1.0382(4) 0.9222(6) 0.6023(2) 0.0405(15) Uani 1 1 d . . . . .
H4 H 1.0821 0.9702 0.6023 0.049 Uiso 1 1 calc R U . . .
C5 C 1.0316(4) 0.8334(6) 0.5718(3) 0.0415(16) Uani 1 1 d . . . . .
H5 H 1.0684 0.8211 0.5503 0.050 Uiso 1 1 calc R U . . .
C6 C 0.9687(4) 0.7654(5) 0.5749(2) 0.0345(13) Uani 1 1 d . . . . .
C7 C 0.8806(4) 0.6358(5) 0.5646(2) 0.0304(12) Uani 1 1 d . . . . .
C8 C 0.8468(4) 0.5352(5) 0.5447(2) 0.0337(13) Uani 1 1 d . . . . .
C9 C 0.7707(4) 0.5031(5) 0.55330(19) 0.0304(12) Uani 1 1 d . . . . .
C10 C 0.7397(4) 0.4047(6) 0.5321(2) 0.0392(14) Uani 1 1 d . . . . .
H10 H 0.6891 0.3797 0.5378 0.047 Uiso 1 1 calc R U . . .
C11 C 0.7827(6) 0.3452(6) 0.5035(3) 0.0496(19) Uani 1 1 d . . . . .
H11 H 0.7607 0.2803 0.4892 0.059 Uiso 1 1 calc R U . . .
C12 C 0.8564(6) 0.3777(8) 0.4954(4) 0.062(2) Uani 1 1 d . . . . .
H12 H 0.8853 0.3351 0.4757 0.074 Uiso 1 1 calc R U . . .
C13 C 0.8881(5) 0.4711(7) 0.5154(3) 0.0490(18) Uani 1 1 d . . . . .
H13 H 0.9392 0.4933 0.5095 0.059 Uiso 1 1 calc R U . . .
C14 C 0.9936(5) 1.0448(6) 0.6647(3) 0.0449(16) Uani 1 1 d . . . . .
C15 C 0.9791(15) 1.0086(16) 0.7122(4) 0.140(8) Uani 1 1 d . U . . .
H15A H 1.0128 0.9451 0.7213 0.210 Uiso 1 1 calc R U . . .
H15B H 0.9242 0.9869 0.7126 0.210 Uiso 1 1 calc R U . . .
H15C H 0.9909 1.0702 0.7334 0.210 Uiso 1 1 calc R U . . .
C16 C 1.0755(9) 1.0817(19) 0.6718(8) 0.154(9) Uani 1 1 d . U . . .
H16A H 1.1096 1.0170 0.6777 0.230 Uiso 1 1 calc R U . . .
H16B H 1.0819 1.1324 0.6978 0.230 Uiso 1 1 calc R U . . .
H16C H 1.0895 1.1203 0.6446 0.230 Uiso 1 1 calc R U . . .
C17 C 0.9412(17) 1.1311(14) 0.6481(8) 0.199(12) Uani 1 1 d . U . . .
H17A H 0.9564 1.2011 0.6633 0.299 Uiso 1 1 calc R U . . .
H17B H 0.8878 1.1116 0.6542 0.299 Uiso 1 1 calc R U . . .
H17C H 0.9433 1.1395 0.6153 0.299 Uiso 1 1 calc R U . . .
C18 C 0.7092(4) 0.6457(5) 0.6971(2) 0.0346(14) Uani 1 1 d . . . . .
C19 C 0.7150(4) 0.5369(6) 0.6808(2) 0.0358(14) Uani 1 1 d . . . . .
C20 C 0.7980(4) 0.5096(6) 0.6802(2) 0.0367(14) Uani 1 1 d . . . . .
C21 C 0.8409(4) 0.6052(6) 0.6972(2) 0.0375(14) Uani 1 1 d . . . . .
C22 C 0.7868(4) 0.6898(6) 0.70670(19) 0.0378(14) Uani 1 1 d . . . . .
C23 C 0.6350(5) 0.7067(8) 0.7045(3) 0.055(2) Uani 1 1 d . . . . .
H23A H 0.5903 0.6676 0.6888 0.082 Uiso 1 1 calc R U . . .
H23B H 0.6375 0.7824 0.6925 0.082 Uiso 1 1 calc R U . . .
H23C H 0.6290 0.7098 0.7371 0.082 Uiso 1 1 calc R U . . .
C24 C 0.6491(5) 0.4603(7) 0.6653(3) 0.052(2) Uani 1 1 d . . . . .
H24A H 0.6231 0.4355 0.6916 0.079 Uiso 1 1 calc R U . . .
H24B H 0.6697 0.3956 0.6502 0.079 Uiso 1 1 calc R U . . .
H24C H 0.6115 0.4995 0.6440 0.079 Uiso 1 1 calc R U . . .
C25 C 0.8307(6) 0.4010(7) 0.6668(4) 0.061(2) Uani 1 1 d . . . . .
H25A H 0.8833 0.4123 0.6575 0.092 Uiso 1 1 calc R U . . .
H25B H 0.7969 0.3694 0.6415 0.092 Uiso 1 1 calc R U . . .
H25C H 0.8332 0.3498 0.6927 0.092 Uiso 1 1 calc R U . . .
C26 C 0.9280(5) 0.6145(9) 0.7048(3) 0.057(2) Uani 1 1 d . . . . .
H26A H 0.9443 0.6132 0.7374 0.085 Uiso 1 1 calc R U . . .
H26B H 0.9448 0.6844 0.6918 0.085 Uiso 1 1 calc R U . . .
H26C H 0.9520 0.5519 0.6901 0.085 Uiso 1 1 calc R U . . .
C27 C 0.8065(6) 0.7983(8) 0.7304(2) 0.056(2) Uani 1 1 d . . . . .
H27A H 0.8094 0.7872 0.7634 0.084 Uiso 1 1 calc R U . . .
H27B H 0.7659 0.8532 0.7213 0.084 Uiso 1 1 calc R U . . .
H27C H 0.8571 0.8251 0.7221 0.084 Uiso 1 1 calc R U . . .
C28 C 0.8067(4) 0.6066(6) 0.4156(2) 0.0404(15) Uani 1 1 d . . . . .
C29 C 0.7755(5) 0.5167(7) 0.3899(3) 0.0433(15) Uani 1 1 d . . . . .
H29 H 0.7212 0.5003 0.3877 0.052 Uiso 1 1 calc R U . . .
C30 C 0.8276(5) 0.4517(6) 0.3675(3) 0.0458(17) Uani 1 1 d . . . . .
C31 C 0.9074(5) 0.4768(8) 0.3729(3) 0.058(2) Uani 1 1 d . . . . .
H31 H 0.9419 0.4308 0.3580 0.069 Uiso 1 1 calc R U . . .
C32 C 0.9394(5) 0.5646(8) 0.3989(3) 0.055(2) Uani 1 1 d . . . . .
H32 H 0.9939 0.5795 0.4020 0.066 Uiso 1 1 calc R U . . .
C33 C 0.8865(5) 0.6291(7) 0.4198(3) 0.0476(17) Uani 1 1 d . . . . .
C34 C 0.8292(4) 0.7546(6) 0.4579(2) 0.0388(15) Uani 1 1 d . . . . .
C35 C 0.8240(4) 0.8523(6) 0.4850(2) 0.0388(15) Uani 1 1 d . . . . .
C36 C 0.7539(4) 0.8735(6) 0.5057(2) 0.0351(13) Uani 1 1 d . . . . .
C37 C 0.7504(4) 0.9703(6) 0.5315(2) 0.0392(14) Uani 1 1 d . . . . .
H37 H 0.7035 0.9876 0.5446 0.047 Uiso 1 1 calc R U . . .
C38 C 0.8139(5) 1.0421(7) 0.5385(3) 0.0490(18) Uani 1 1 d . . . . .
H38 H 0.8107 1.1052 0.5575 0.059 Uiso 1 1 calc R U . . .
C39 C 0.8818(5) 1.0225(7) 0.5180(3) 0.0470(17) Uani 1 1 d . . . . .
H39 H 0.9242 1.0733 0.5217 0.056 Uiso 1 1 calc R U . . .
C40 C 0.8869(4) 0.9260(7) 0.4915(3) 0.0460(16) Uani 1 1 d . . . . .
H40 H 0.9336 0.9108 0.4780 0.055 Uiso 1 1 calc R U . . .
C41 C 0.7959(6) 0.3544(7) 0.3383(3) 0.057(2) Uani 1 1 d . . . . .
C42 C 0.7615(7) 0.2665(9) 0.3687(4) 0.070(3) Uani 1 1 d . . . . .
H42A H 0.7434 0.2022 0.3502 0.105 Uiso 1 1 calc R U . . .
H42B H 0.7174 0.2987 0.3829 0.105 Uiso 1 1 calc R U . . .
H42C H 0.8018 0.2426 0.3924 0.105 Uiso 1 1 calc R U . . .
C43 C 0.7295(8) 0.3950(10) 0.3043(4) 0.084(4) Uani 1 1 d . . . . .
H43A H 0.7462 0.4620 0.2891 0.125 Uiso 1 1 calc R U . . .
H43B H 0.6837 0.4123 0.3203 0.125 Uiso 1 1 calc R U . . .
H43C H 0.7161 0.3368 0.2817 0.125 Uiso 1 1 calc R U . . .
C44 C 0.8572(6) 0.3006(8) 0.3117(4) 0.064(2) Uani 1 1 d . . . . .
H44A H 0.8753 0.3546 0.2902 0.096 Uiso 1 1 calc R U . . .
H44B H 0.8343 0.2363 0.2950 0.096 Uiso 1 1 calc R U . . .
H44C H 0.9014 0.2761 0.3327 0.096 Uiso 1 1 calc R U . . .
C45 C 0.5696(4) 0.8687(6) 0.4215(2) 0.0369(14) Uani 1 1 d . . . . .
C46 C 0.6378(5) 0.8919(6) 0.3989(2) 0.0414(15) Uani 1 1 d . . . . .
C47 C 0.6483(5) 0.8015(7) 0.3690(2) 0.0419(15) Uani 1 1 d . . . . .
C48 C 0.5876(4) 0.7203(6) 0.3732(2) 0.0388(14) Uani 1 1 d . . . . .
C49 C 0.5374(4) 0.7634(6) 0.4055(2) 0.0363(14) Uani 1 1 d . . . . .
C50 C 0.5355(6) 0.9418(7) 0.4554(3) 0.055(2) Uani 1 1 d . . . . .
H50A H 0.5737 0.9988 0.4660 0.082 Uiso 1 1 calc R U . . .
H50B H 0.5224 0.8970 0.4812 0.082 Uiso 1 1 calc R U . . .
H50C H 0.4882 0.9776 0.4411 0.082 Uiso 1 1 calc R U . . .
C51 C 0.6845(7) 0.9963(7) 0.4041(3) 0.063(3) Uani 1 1 d . . . . .
H51A H 0.7390 0.9804 0.3993 0.095 Uiso 1 1 calc R U . . .
H51B H 0.6821 1.0261 0.4348 0.095 Uiso 1 1 calc R U . . .
H51C H 0.6631 1.0510 0.3817 0.095 Uiso 1 1 calc R U . . .
C52 C 0.7116(6) 0.7902(9) 0.3378(3) 0.059(2) Uani 1 1 d . . . . .
H52A H 0.7248 0.7114 0.3347 0.088 Uiso 1 1 calc R U . . .
H52B H 0.7581 0.8311 0.3503 0.088 Uiso 1 1 calc R U . . .
H52C H 0.6933 0.8205 0.3079 0.088 Uiso 1 1 calc R U . . .
C53 C 0.5700(5) 0.6210(7) 0.3437(3) 0.0499(18) Uani 1 1 d . . . . .
H53A H 0.5341 0.6421 0.3174 0.075 Uiso 1 1 calc R U . . .
H53B H 0.5456 0.5634 0.3611 0.075 Uiso 1 1 calc R U . . .
H53C H 0.6186 0.5922 0.3334 0.075 Uiso 1 1 calc R U . . .
C54 C 0.4667(4) 0.7067(9) 0.4199(3) 0.0520(19) Uani 1 1 d . . . . .
H54A H 0.4204 0.7316 0.4007 0.078 Uiso 1 1 calc R U . . .
H54B H 0.4608 0.7252 0.4516 0.078 Uiso 1 1 calc R U . . .
H54C H 0.4726 0.6261 0.4168 0.078 Uiso 1 1 calc R U . . .
C55 C 0.5287(10) 0.0951(14) 0.2946(4) 0.101(5) Uani 1 1 d . U . . .
H55A H 0.5436 0.1409 0.3219 0.122 Uiso 1 1 calc R U . . .
H55B H 0.4757 0.0648 0.2970 0.122 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5286(4) 0.1769(5) 0.2459(2) 0.147(2) Uani 1 1 d . U . . .
Cl2 Cl 0.5919(6) -0.0084(6) 0.2919(2) 0.226(5) Uani 1 1 d . U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 N1 2.092(5) . ?
Ir1 O2 2.103(4) . ?
Ir1 O3 2.137(5) . ?
Ir1 C19 2.143(6) . ?
Ir1 C18 2.144(6) . ?
Ir1 C22 2.146(6) . ?
Ir1 C20 2.161(6) . ?
Ir1 C21 2.176(6) . ?
Ir2 N2 2.101(5) . ?
Ir2 O5 2.103(4) . ?
Ir2 O6 2.128(6) . ?
Ir2 C45 2.143(7) . ?
Ir2 C48 2.144(7) . ?
Ir2 C47 2.147(7) . ?
Ir2 C46 2.151(6) . ?
Ir2 C49 2.159(7) . ?
P1 F4 1.557(7) . ?
P1 F6 1.565(7) . ?
P1 F5 1.578(7) . ?
P1 F2 1.582(6) . ?
P1 F1 1.590(5) . ?
P1 F3 1.598(6) . ?
P2 F12 1.531(7) . ?
P2 F10 1.567(8) . ?
P2 F9 1.583(7) . ?
P2 F8 1.587(6) . ?
P2 F11 1.599(9) . ?
P2 F7 1.603(5) . ?
N1 C7 1.315(8) . ?
N1 C1 1.426(8) . ?
N2 C34 1.331(10) . ?
N2 C28 1.403(9) . ?
O1 C7 1.361(8) . ?
O1 C6 1.388(8) . ?
O2 C9 1.311(8) . ?
O4 C34 1.357(9) . ?
O4 C33 1.372(11) . ?
O5 C36 1.317(8) . ?
C1 C6 1.371(9) . ?
C1 C2 1.375(9) . ?
C2 C3 1.407(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(10) . ?
C3 C14 1.549(9) . ?
C4 C5 1.395(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.366(10) . ?
C5 H5 0.9500 . ?
C7 C8 1.444(9) . ?
C8 C13 1.402(9) . ?
C8 C9 1.410(9) . ?
C9 C10 1.418(9) . ?
C10 C11 1.375(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.369(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.360(12) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C17 1.431(19) . ?
C14 C16 1.471(16) . ?
C14 C15 1.514(15) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.402(10) . ?
C18 C22 1.438(10) . ?
C18 C23 1.506(10) . ?
C19 C20 1.467(9) . ?
C19 C24 1.497(11) . ?
C20 C21 1.431(10) . ?
C20 C25 1.490(11) . ?
C21 C22 1.425(11) . ?
C21 C26 1.496(11) . ?
C22 C27 1.505(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C33 1.392(11) . ?
C28 C29 1.399(12) . ?
C29 C30 1.402(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.399(12) . ?
C30 C41 1.525(13) . ?
C31 C32 1.387(14) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(11) . ?
C32 H32 0.9500 . ?
C34 C35 1.430(11) . ?
C35 C40 1.398(10) . ?
C35 C36 1.426(10) . ?
C36 C37 1.397(10) . ?
C37 C38 1.392(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.386(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.407(12) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C44 1.520(12) . ?
C41 C43 1.527(16) . ?
C41 C42 1.543(13) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.432(11) . ?
C45 C49 1.444(10) . ?
C45 C50 1.494(10) . ?
C46 C47 1.425(11) . ?
C46 C51 1.490(11) . ?
C47 C48 1.443(11) . ?
C47 C52 1.500(11) . ?
C48 C49 1.445(10) . ?
C48 C53 1.492(10) . ?
C49 C54 1.490(11) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 Cl2 1.659(14) . ?
C55 Cl1 1.746(17) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ir1 O2 83.15(19) . . ?
N1 Ir1 O3 88.1(2) . . ?
O2 Ir1 O3 78.9(2) . . ?
N1 Ir1 C19 153.1(2) . . ?
O2 Ir1 C19 94.9(2) . . ?
O3 Ir1 C19 118.0(2) . . ?
N1 Ir1 C18 153.4(2) . . ?
O2 Ir1 C18 123.4(2) . . ?
O3 Ir1 C18 96.3(2) . . ?
C19 Ir1 C18 38.2(3) . . ?
N1 Ir1 C22 114.8(2) . . ?
O2 Ir1 C22 159.9(2) . . ?
O3 Ir1 C22 109.2(3) . . ?
C19 Ir1 C22 65.0(3) . . ?
C18 Ir1 C22 39.2(3) . . ?
N1 Ir1 C20 113.9(2) . . ?
O2 Ir1 C20 100.1(2) . . ?
O3 Ir1 C20 157.8(2) . . ?
C19 Ir1 C20 39.8(3) . . ?
C18 Ir1 C20 65.4(3) . . ?
C22 Ir1 C20 65.2(3) . . ?
N1 Ir1 C21 97.5(2) . . ?
O2 Ir1 C21 134.9(2) . . ?
O3 Ir1 C21 146.1(3) . . ?
C19 Ir1 C21 65.1(3) . . ?
C18 Ir1 C21 64.8(3) . . ?
C22 Ir1 C21 38.5(3) . . ?
C20 Ir1 C21 38.5(3) . . ?
N2 Ir2 O5 81.1(2) . . ?
N2 Ir2 O6 89.0(2) . . ?
O5 Ir2 O6 79.2(2) . . ?
N2 Ir2 C45 148.6(3) . . ?
O5 Ir2 C45 95.4(2) . . ?
O6 Ir2 C45 121.2(3) . . ?
N2 Ir2 C48 115.7(3) . . ?
O5 Ir2 C48 161.1(2) . . ?
O6 Ir2 C48 108.4(3) . . ?
C45 Ir2 C48 65.8(3) . . ?
N2 Ir2 C47 95.9(3) . . ?
O5 Ir2 C47 135.6(3) . . ?
O6 Ir2 C47 145.3(3) . . ?
C45 Ir2 C47 64.9(3) . . ?
C48 Ir2 C47 39.3(3) . . ?
N2 Ir2 C46 110.7(3) . . ?
O5 Ir2 C46 100.9(2) . . ?
O6 Ir2 C46 160.1(3) . . ?
C45 Ir2 C46 39.0(3) . . ?
C48 Ir2 C46 66.0(3) . . ?
C47 Ir2 C46 38.7(3) . . ?
N2 Ir2 C49 154.8(2) . . ?
O5 Ir2 C49 124.0(2) . . ?
O6 Ir2 C49 97.5(2) . . ?
C45 Ir2 C49 39.2(3) . . ?
C48 Ir2 C49 39.2(3) . . ?
C47 Ir2 C49 65.3(3) . . ?
C46 Ir2 C49 65.7(3) . . ?
F4 P1 F6 92.7(6) . . ?
F4 P1 F5 88.4(5) . . ?
F6 P1 F5 178.3(5) . . ?
F4 P1 F2 91.6(4) . . ?
F6 P1 F2 88.1(4) . . ?
F5 P1 F2 90.7(4) . . ?
F4 P1 F1 91.1(4) . . ?
F6 P1 F1 92.2(4) . . ?
F5 P1 F1 89.1(4) . . ?
F2 P1 F1 177.3(4) . . ?
F4 P1 F3 176.9(5) . . ?
F6 P1 F3 90.2(5) . . ?
F5 P1 F3 88.6(5) . . ?
F2 P1 F3 89.3(4) . . ?
F1 P1 F3 88.1(3) . . ?
F12 P2 F10 92.8(8) . . ?
F12 P2 F9 92.7(7) . . ?
F10 P2 F9 174.6(7) . . ?
F12 P2 F8 91.3(5) . . ?
F10 P2 F8 90.9(4) . . ?
F9 P2 F8 88.6(4) . . ?
F12 P2 F11 177.0(5) . . ?
F10 P2 F11 88.2(7) . . ?
F9 P2 F11 86.4(5) . . ?
F8 P2 F11 91.6(4) . . ?
F12 P2 F7 89.0(4) . . ?
F10 P2 F7 89.0(4) . . ?
F9 P2 F7 91.5(4) . . ?
F8 P2 F7 179.8(5) . . ?
F11 P2 F7 88.2(4) . . ?
C7 N1 C1 105.0(5) . . ?
C7 N1 Ir1 122.9(4) . . ?
C1 N1 Ir1 130.7(4) . . ?
C34 N2 C28 106.5(6) . . ?
C34 N2 Ir2 120.7(5) . . ?
C28 N2 Ir2 130.2(5) . . ?
C7 O1 C6 104.5(5) . . ?
C9 O2 Ir1 122.4(4) . . ?
C34 O4 C33 105.8(6) . . ?
C36 O5 Ir2 119.2(4) . . ?
C6 C1 C2 121.7(6) . . ?
C6 C1 N1 107.3(5) . . ?
C2 C1 N1 131.0(6) . . ?
C1 C2 C3 116.9(6) . . ?
C1 C2 H2 121.5 . . ?
C3 C2 H2 121.5 . . ?
C4 C3 C2 119.9(6) . . ?
C4 C3 C14 119.3(6) . . ?
C2 C3 C14 120.8(6) . . ?
C3 C4 C5 122.5(6) . . ?
C3 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
C6 C5 C4 115.5(6) . . ?
C6 C5 H5 122.2 . . ?
C4 C5 H5 122.2 . . ?
C5 C6 C1 123.3(6) . . ?
C5 C6 O1 127.6(6) . . ?
C1 C6 O1 109.0(6) . . ?
N1 C7 O1 114.2(6) . . ?
N1 C7 C8 129.1(6) . . ?
O1 C7 C8 116.7(5) . . ?
C13 C8 C9 119.6(6) . . ?
C13 C8 C7 120.4(6) . . ?
C9 C8 C7 119.9(6) . . ?
O2 C9 C8 123.4(6) . . ?
O2 C9 C10 118.7(6) . . ?
C8 C9 C10 117.6(6) . . ?
C11 C10 C9 120.3(7) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 121.4(7) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C13 C12 C11 119.8(7) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C8 121.2(8) . . ?
C12 C13 H13 119.4 . . ?
C8 C13 H13 119.4 . . ?
C17 C14 C16 113.1(17) . . ?
C17 C14 C15 111.9(18) . . ?
C16 C14 C15 101.3(14) . . ?
C17 C14 C3 109.1(9) . . ?
C16 C14 C3 112.5(8) . . ?
C15 C14 C3 108.7(8) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C22 108.5(6) . . ?
C19 C18 C23 126.5(7) . . ?
C22 C18 C23 125.0(7) . . ?
C19 C18 Ir1 70.9(4) . . ?
C22 C18 Ir1 70.5(3) . . ?
C23 C18 Ir1 125.5(5) . . ?
C18 C19 C20 108.3(6) . . ?
C18 C19 C24 127.2(7) . . ?
C20 C19 C24 124.5(7) . . ?
C18 C19 Ir1 71.0(4) . . ?
C20 C19 Ir1 70.7(3) . . ?
C24 C19 Ir1 123.0(5) . . ?
C21 C20 C19 106.5(6) . . ?
C21 C20 C25 127.2(7) . . ?
C19 C20 C25 126.2(7) . . ?
C21 C20 Ir1 71.3(4) . . ?
C19 C20 Ir1 69.4(3) . . ?
C25 C20 Ir1 126.6(6) . . ?
C22 C21 C20 108.6(6) . . ?
C22 C21 C26 125.4(8) . . ?
C20 C21 C26 125.9(7) . . ?
C22 C21 Ir1 69.6(4) . . ?
C20 C21 Ir1 70.2(4) . . ?
C26 C21 Ir1 127.1(5) . . ?
C21 C22 C18 107.9(6) . . ?
C21 C22 C27 126.1(7) . . ?
C18 C22 C27 125.1(7) . . ?
C21 C22 Ir1 71.9(4) . . ?
C18 C22 Ir1 70.4(4) . . ?
C27 C22 Ir1 131.5(5) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 121.5(7) . . ?
C33 C28 N2 106.5(7) . . ?
C29 C28 N2 132.0(7) . . ?
C28 C29 C30 117.3(7) . . ?
C28 C29 H29 121.3 . . ?
C30 C29 H29 121.3 . . ?
C31 C30 C29 119.3(8) . . ?
C31 C30 C41 121.6(7) . . ?
C29 C30 C41 119.0(8) . . ?
C32 C31 C30 124.0(8) . . ?
C32 C31 H31 118.0 . . ?
C30 C31 H31 118.0 . . ?
C33 C32 C31 115.6(8) . . ?
C33 C32 H32 122.2 . . ?
C31 C32 H32 122.2 . . ?
O4 C33 C32 129.0(8) . . ?
O4 C33 C28 108.8(7) . . ?
C32 C33 C28 122.2(8) . . ?
N2 C34 O4 112.4(6) . . ?
N2 C34 C35 128.5(7) . . ?
O4 C34 C35 119.1(7) . . ?
C40 C35 C36 120.1(7) . . ?
C40 C35 C34 120.6(7) . . ?
C36 C35 C34 119.2(6) . . ?
O5 C36 C37 120.0(6) . . ?
O5 C36 C35 122.3(6) . . ?
C37 C36 C35 117.7(6) . . ?
C38 C37 C36 121.7(7) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C39 C38 C37 120.7(8) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 118.9(7) . . ?
C38 C39 H39 120.5 . . ?
C40 C39 H39 120.5 . . ?
C35 C40 C39 120.8(7) . . ?
C35 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C44 C41 C30 113.1(8) . . ?
C44 C41 C43 107.8(9) . . ?
C30 C41 C43 109.4(7) . . ?
C44 C41 C42 109.5(8) . . ?
C30 C41 C42 109.4(8) . . ?
C43 C41 C42 107.4(10) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C49 108.8(6) . . ?
C46 C45 C50 126.1(7) . . ?
C49 C45 C50 125.1(7) . . ?
C46 C45 Ir2 70.8(4) . . ?
C49 C45 Ir2 71.0(4) . . ?
C50 C45 Ir2 125.3(5) . . ?
C47 C46 C45 107.4(6) . . ?
C47 C46 C51 127.5(8) . . ?
C45 C46 C51 125.0(8) . . ?
C47 C46 Ir2 70.5(4) . . ?
C45 C46 Ir2 70.2(4) . . ?
C51 C46 Ir2 127.9(6) . . ?
C46 C47 C48 109.2(6) . . ?
C46 C47 C52 126.5(7) . . ?
C48 C47 C52 124.3(7) . . ?
C46 C47 Ir2 70.8(4) . . ?
C48 C47 Ir2 70.2(4) . . ?
C52 C47 Ir2 125.3(6) . . ?
C47 C48 C49 107.2(6) . . ?
C47 C48 C53 126.9(7) . . ?
C49 C48 C53 125.0(7) . . ?
C47 C48 Ir2 70.5(4) . . ?
C49 C48 Ir2 71.0(4) . . ?
C53 C48 Ir2 132.3(5) . . ?
C45 C49 C48 107.4(6) . . ?
C45 C49 C54 127.2(7) . . ?
C48 C49 C54 125.4(7) . . ?
C45 C49 Ir2 69.8(4) . . ?
C48 C49 Ir2 69.8(4) . . ?
C54 C49 Ir2 124.6(5) . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
Cl2 C55 Cl1 109.4(8) . . ?
Cl2 C55 H55A 109.8 . . ?
Cl1 C55 H55A 109.8 . . ?
Cl2 C55 H55B 109.8 . . ?
Cl1 C55 H55B 109.8 . . ?
H55A C55 H55B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 N1 C1 C6 -0.8(7) . . . . ?
Ir1 N1 C1 C6 165.1(5) . . . . ?
C7 N1 C1 C2 179.7(7) . . . . ?
Ir1 N1 C1 C2 -14.4(10) . . . . ?
C6 C1 C2 C3 -1.5(10) . . . . ?
N1 C1 C2 C3 178.0(6) . . . . ?
C1 C2 C3 C4 2.6(10) . . . . ?
C1 C2 C3 C14 -179.2(6) . . . . ?
C2 C3 C4 C5 -0.6(11) . . . . ?
C14 C3 C4 C5 -178.8(7) . . . . ?
C3 C4 C5 C6 -2.5(12) . . . . ?
C4 C5 C6 C1 3.7(12) . . . . ?
C4 C5 C6 O1 -179.4(7) . . . . ?
C2 C1 C6 C5 -1.8(11) . . . . ?
N1 C1 C6 C5 178.6(7) . . . . ?
C2 C1 C6 O1 -179.2(6) . . . . ?
N1 C1 C6 O1 1.3(7) . . . . ?
C7 O1 C6 C5 -178.5(8) . . . . ?
C7 O1 C6 C1 -1.3(7) . . . . ?
C1 N1 C7 O1 0.0(7) . . . . ?
Ir1 N1 C7 O1 -167.3(4) . . . . ?
C1 N1 C7 C8 178.6(6) . . . . ?
Ir1 N1 C7 C8 11.3(9) . . . . ?
C6 O1 C7 N1 0.8(7) . . . . ?
C6 O1 C7 C8 -178.0(6) . . . . ?
N1 C7 C8 C13 -170.5(7) . . . . ?
O1 C7 C8 C13 8.1(9) . . . . ?
N1 C7 C8 C9 11.7(10) . . . . ?
O1 C7 C8 C9 -169.7(6) . . . . ?
Ir1 O2 C9 C8 -42.0(8) . . . . ?
Ir1 O2 C9 C10 144.2(5) . . . . ?
C13 C8 C9 O2 -172.8(7) . . . . ?
C7 C8 C9 O2 5.0(9) . . . . ?
C13 C8 C9 C10 1.0(10) . . . . ?
C7 C8 C9 C10 178.8(6) . . . . ?
O2 C9 C10 C11 172.7(7) . . . . ?
C8 C9 C10 C11 -1.4(10) . . . . ?
C9 C10 C11 C12 1.3(13) . . . . ?
C10 C11 C12 C13 -0.7(16) . . . . ?
C11 C12 C13 C8 0.2(16) . . . . ?
C9 C8 C13 C12 -0.4(13) . . . . ?
C7 C8 C13 C12 -178.3(8) . . . . ?
C4 C3 C14 C17 103.8(17) . . . . ?
C2 C3 C14 C17 -74.4(17) . . . . ?
C4 C3 C14 C16 -22.6(16) . . . . ?
C2 C3 C14 C16 159.2(14) . . . . ?
C4 C3 C14 C15 -134.0(12) . . . . ?
C2 C3 C14 C15 47.8(14) . . . . ?
C22 C18 C19 C20 0.5(7) . . . . ?
C23 C18 C19 C20 -178.2(6) . . . . ?
Ir1 C18 C19 C20 61.2(4) . . . . ?
C22 C18 C19 C24 -178.2(6) . . . . ?
C23 C18 C19 C24 3.1(11) . . . . ?
Ir1 C18 C19 C24 -117.5(7) . . . . ?
C22 C18 C19 Ir1 -60.7(4) . . . . ?
C23 C18 C19 Ir1 120.6(7) . . . . ?
C18 C19 C20 C21 0.7(7) . . . . ?
C24 C19 C20 C21 179.5(6) . . . . ?
Ir1 C19 C20 C21 62.0(4) . . . . ?
C18 C19 C20 C25 177.7(7) . . . . ?
C24 C19 C20 C25 -3.6(11) . . . . ?
Ir1 C19 C20 C25 -121.0(7) . . . . ?
C18 C19 C20 Ir1 -61.3(4) . . . . ?
C24 C19 C20 Ir1 117.4(6) . . . . ?
C19 C20 C21 C22 -1.6(7) . . . . ?
C25 C20 C21 C22 -178.6(7) . . . . ?
Ir1 C20 C21 C22 59.2(4) . . . . ?
C19 C20 C21 C26 177.1(6) . . . . ?
C25 C20 C21 C26 0.2(11) . . . . ?
Ir1 C20 C21 C26 -122.1(7) . . . . ?
C19 C20 C21 Ir1 -60.8(4) . . . . ?
C25 C20 C21 Ir1 122.3(8) . . . . ?
C20 C21 C22 C18 2.0(7) . . . . ?
C26 C21 C22 C18 -176.8(6) . . . . ?
Ir1 C21 C22 C18 61.5(4) . . . . ?
C20 C21 C22 C27 171.9(6) . . . . ?
C26 C21 C22 C27 -6.9(11) . . . . ?
Ir1 C21 C22 C27 -128.6(7) . . . . ?
C20 C21 C22 Ir1 -59.5(4) . . . . ?
C26 C21 C22 Ir1 121.7(7) . . . . ?
C19 C18 C22 C21 -1.5(7) . . . . ?
C23 C18 C22 C21 177.2(6) . . . . ?
Ir1 C18 C22 C21 -62.5(4) . . . . ?
C19 C18 C22 C27 -171.6(6) . . . . ?
C23 C18 C22 C27 7.2(10) . . . . ?
Ir1 C18 C22 C27 127.5(7) . . . . ?
C19 C18 C22 Ir1 61.0(4) . . . . ?
C23 C18 C22 Ir1 -120.3(7) . . . . ?
C34 N2 C28 C33 0.1(8) . . . . ?
Ir2 N2 C28 C33 161.3(5) . . . . ?
C34 N2 C28 C29 -179.4(8) . . . . ?
Ir2 N2 C28 C29 -18.1(11) . . . . ?
C33 C28 C29 C30 -1.7(11) . . . . ?
N2 C28 C29 C30 177.7(7) . . . . ?
C28 C29 C30 C31 2.1(11) . . . . ?
C28 C29 C30 C41 -178.7(7) . . . . ?
C29 C30 C31 C32 -1.2(14) . . . . ?
C41 C30 C31 C32 179.6(9) . . . . ?
C30 C31 C32 C33 -0.2(14) . . . . ?
C34 O4 C33 C32 179.0(9) . . . . ?
C34 O4 C33 C28 -0.5(8) . . . . ?
C31 C32 C33 O4 -178.7(8) . . . . ?
C31 C32 C33 C28 0.7(13) . . . . ?
C29 C28 C33 O4 179.8(7) . . . . ?
N2 C28 C33 O4 0.2(8) . . . . ?
C29 C28 C33 C32 0.3(13) . . . . ?
N2 C28 C33 C32 -179.2(8) . . . . ?
C28 N2 C34 O4 -0.4(8) . . . . ?
Ir2 N2 C34 O4 -163.8(4) . . . . ?
C28 N2 C34 C35 178.2(7) . . . . ?
Ir2 N2 C34 C35 14.8(10) . . . . ?
C33 O4 C34 N2 0.5(8) . . . . ?
C33 O4 C34 C35 -178.2(7) . . . . ?
N2 C34 C35 C40 -164.7(7) . . . . ?
O4 C34 C35 C40 13.9(10) . . . . ?
N2 C34 C35 C36 15.7(11) . . . . ?
O4 C34 C35 C36 -165.8(6) . . . . ?
Ir2 O5 C36 C37 134.2(5) . . . . ?
Ir2 O5 C36 C35 -47.2(8) . . . . ?
C40 C35 C36 O5 -177.5(6) . . . . ?
C34 C35 C36 O5 2.1(10) . . . . ?
C40 C35 C36 C37 1.1(10) . . . . ?
C34 C35 C36 C37 -179.2(6) . . . . ?
O5 C36 C37 C38 176.2(6) . . . . ?
C35 C36 C37 C38 -2.4(10) . . . . ?
C36 C37 C38 C39 3.4(11) . . . . ?
C37 C38 C39 C40 -2.8(12) . . . . ?
C36 C35 C40 C39 -0.7(11) . . . . ?
C34 C35 C40 C39 179.6(7) . . . . ?
C38 C39 C40 C35 1.5(12) . . . . ?
C31 C30 C41 C44 -7.9(12) . . . . ?
C29 C30 C41 C44 172.9(8) . . . . ?
C31 C30 C41 C43 -128.0(10) . . . . ?
C29 C30 C41 C43 52.8(11) . . . . ?
C31 C30 C41 C42 114.5(10) . . . . ?
C29 C30 C41 C42 -64.7(11) . . . . ?
C49 C45 C46 C47 -0.1(8) . . . . ?
C50 C45 C46 C47 -178.8(7) . . . . ?
Ir2 C45 C46 C47 61.0(5) . . . . ?
C49 C45 C46 C51 175.8(7) . . . . ?
C50 C45 C46 C51 -2.8(11) . . . . ?
Ir2 C45 C46 C51 -123.0(7) . . . . ?
C49 C45 C46 Ir2 -61.2(5) . . . . ?
C50 C45 C46 Ir2 120.2(7) . . . . ?
C45 C46 C47 C48 -0.9(8) . . . . ?
C51 C46 C47 C48 -176.7(7) . . . . ?
Ir2 C46 C47 C48 59.9(5) . . . . ?
C45 C46 C47 C52 179.0(7) . . . . ?
C51 C46 C47 C52 3.2(13) . . . . ?
Ir2 C46 C47 C52 -120.2(8) . . . . ?
C45 C46 C47 Ir2 -60.8(5) . . . . ?
C51 C46 C47 Ir2 123.3(8) . . . . ?
C46 C47 C48 C49 1.6(8) . . . . ?
C52 C47 C48 C49 -178.3(7) . . . . ?
Ir2 C47 C48 C49 61.9(5) . . . . ?
C46 C47 C48 C53 171.0(7) . . . . ?
C52 C47 C48 C53 -9.0(12) . . . . ?
Ir2 C47 C48 C53 -128.8(8) . . . . ?
C46 C47 C48 Ir2 -60.3(5) . . . . ?
C52 C47 C48 Ir2 119.8(8) . . . . ?
C46 C45 C49 C48 1.1(7) . . . . ?
C50 C45 C49 C48 179.8(7) . . . . ?
Ir2 C45 C49 C48 -59.9(5) . . . . ?
C46 C45 C49 C54 179.8(7) . . . . ?
C50 C45 C49 C54 -1.6(11) . . . . ?
Ir2 C45 C49 C54 118.7(7) . . . . ?
C46 C45 C49 Ir2 61.0(5) . . . . ?
C50 C45 C49 Ir2 -120.3(7) . . . . ?
C47 C48 C49 C45 -1.6(8) . . . . ?
C53 C48 C49 C45 -171.3(7) . . . . ?
Ir2 C48 C49 C45 59.9(5) . . . . ?
C47 C48 C49 C54 179.7(7) . . . . ?
C53 C48 C49 C54 10.0(11) . . . . ?
Ir2 C48 C49 C54 -118.8(7) . . . . ?
C47 C48 C49 Ir2 -61.5(5) . . . . ?
C53 C48 C49 Ir2 128.8(7) . . . . ?

_refine_diff_density_max         9.651
_refine_diff_density_min         -4.097
_refine_diff_density_rms         0.403

