# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_c2c
_database_code_depnum_ccdc_archive 'CCDC 1476472'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H34 Cl F4 Ir N8 O3 Re, N O3, 2(C2 H3 N)'
_chemical_formula_sum            'C57 H40 Cl F4 Ir N11 O6 Re'
_chemical_formula_weight         1464.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.5334(14)
_cell_length_b                   27.4539(14)
_cell_length_c                   20.7788(12)
_cell_angle_alpha                90
_cell_angle_beta                 122.123(3)
_cell_angle_gamma                90
_cell_volume                     10886.5(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      25.08

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_F_000             5696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    4.789
_shelx_estimated_absorpt_T_min   0.597
_shelx_estimated_absorpt_T_max   0.762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5410
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            75491
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.299
_diffrn_reflns_theta_max         25.126
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             9711
_reflns_number_gt                7829
_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-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.

 The structure was solved by direct methods.

 The structure consists of one Ir(III)/Re(I) dyad complex cation, one nitrate
 anion and two acetonitrile solvent molecules (two with 0.5 occupancy, one with
 full occupancy. Global restraints (SIMU and/or DELU commands) were applied
 to the ligands and solvent molecules in order to achieve a chemically reasonable
 model, and DFIX commands were used to restrain the bond lengths of the solvent
 molecules.

 All hydrogens were added in calculated positions.

;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+144.8325P] 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         9711
_refine_ls_number_parameters     613
_refine_ls_number_restraints     535
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1055
_refine_ls_wR_factor_gt          0.0935
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      2.915
_refine_ls_shift/su_max          0.001
_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 0.63768(2) 0.18174(2) 0.61509(2) 0.02747(9) Uani 1 1 d . . . . .
Re2 Re 0.23688(2) 0.01398(2) 0.19838(2) 0.03558(10) Uani 1 1 d . . . . .
Cl1 Cl 0.15947(9) -0.04718(7) 0.20416(11) 0.0453(5) Uani 1 1 d . . . . .
N11A N 0.70087(18) 0.18423(15) 0.73851(15) 0.0271(11) Uani 1 1 d G U . . .
C12A C 0.67608(17) 0.21456(14) 0.77271(19) 0.0270(13) Uani 1 1 d G U . . .
C13A C 0.7125(2) 0.21834(16) 0.8514(2) 0.0322(14) Uani 1 1 d G U . . .
H13A H 0.6956 0.2391 0.8748 0.039 Uiso 1 1 calc R U . . .
C14A C 0.7737(2) 0.19180(17) 0.89594(15) 0.0363(15) Uani 1 1 d G U . . .
H14A H 0.7986 0.1944 0.9497 0.044 Uiso 1 1 calc R U . . .
C15A C 0.79851(18) 0.16148(16) 0.8617(2) 0.0359(15) Uani 1 1 d G U . . .
H15A H 0.8403 0.1433 0.8922 0.043 Uiso 1 1 calc R U . . .
C16A C 0.7621(2) 0.15769(15) 0.7830(2) 0.0343(15) Uani 1 1 d G U . . .
H16A H 0.7790 0.1370 0.7597 0.041 Uiso 1 1 calc R U . . .
N21A N 0.51554(19) 0.25104(18) 0.60790(17) 0.0348(13) Uani 1 1 d G U . . .
N22A N 0.5794(2) 0.22454(15) 0.6466(2) 0.0286(12) Uani 1 1 d G U . . .
C23A C 0.61360(19) 0.23560(19) 0.72526(18) 0.0330(14) Uani 1 1 d G U . . .
C24A C 0.5709(3) 0.2689(2) 0.7351(2) 0.051(2) Uani 1 1 d G U . . .
H24A H 0.5810 0.2825 0.7820 0.061 Uiso 1 1 calc R U . . .
C25A C 0.5103(2) 0.2785(2) 0.6626(3) 0.052(2) Uani 1 1 d G U . . .
H25A H 0.4728 0.2995 0.6524 0.062 Uiso 1 1 calc R U . . .
C26A C 0.4643(4) 0.2430(3) 0.5312(4) 0.0363(15) Uani 1 1 d . U . . .
H26A H 0.4879 0.2373 0.5031 0.044 Uiso 1 1 calc R U . . .
H26B H 0.4356 0.2729 0.5103 0.044 Uiso 1 1 calc R U . . .
N31A N 0.14727(19) 0.02306(17) 0.08150(19) 0.0382(14) Uani 1 1 d G U . . .
C32A C 0.0943(2) 0.05362(17) 0.0728(2) 0.0412(16) Uani 1 1 d G U . . .
C33A C 0.0344(2) 0.06058(17) 0.0013(3) 0.0413(17) Uani 1 1 d G U . . .
H33A H -0.0018 0.0815 -0.0046 0.050 Uiso 1 1 calc R U . . .
C34A C 0.0276(2) 0.03698(19) -0.0615(2) 0.0445(17) Uani 1 1 d G U . . .
H34A H -0.0133 0.0417 -0.1104 0.053 Uiso 1 1 calc R U . . .
C35A C 0.0805(3) 0.00642(19) -0.0528(2) 0.0499(19) Uani 1 1 d G U . . .
H35A H 0.0758 -0.0097 -0.0958 0.060 Uiso 1 1 calc R U . . .
C36A C 0.1404(2) -0.00054(17) 0.0187(3) 0.0448(17) Uani 1 1 d G U . . .
H36A H 0.1766 -0.0214 0.0246 0.054 Uiso 1 1 calc R U . . .
N41A N 0.1657(2) 0.0877(2) 0.2645(2) 0.0595(19) Uani 1 1 d G U . . .
N42A N 0.1679(2) 0.06421(19) 0.2049(3) 0.0420(15) Uani 1 1 d G U . . .
C43A C 0.1044(3) 0.0749(2) 0.1355(2) 0.0514(19) Uani 1 1 d G U . . .
C44A C 0.0630(3) 0.1050(3) 0.1522(3) 0.085(3) Uani 1 1 d G U . . .
H44A H 0.0179 0.1176 0.1163 0.103 Uiso 1 1 calc R U . . .
C45A C 0.1009(3) 0.1129(3) 0.2319(3) 0.090(3) Uani 1 1 d G U . . .
H45A H 0.0856 0.1317 0.2588 0.108 Uiso 1 1 calc R U . . .
C46A C 0.2230(4) 0.0909(3) 0.3394(5) 0.052(2) Uani 1 1 d . U . . .
H46A H 0.2502 0.0603 0.3521 0.063 Uiso 1 1 calc R U . . .
H46B H 0.2050 0.0934 0.3737 0.063 Uiso 1 1 calc R U . . .
C51A C 0.32543(19) 0.12356(13) 0.49079(19) 0.0418(16) Uani 1 1 d G U . . .
H51A H 0.2945 0.0973 0.4819 0.050 Uiso 1 1 calc R U . . .
C52A C 0.3746(2) 0.13784(16) 0.56476(16) 0.0435(17) Uani 1 1 d G U . . .
H52A H 0.3772 0.1213 0.6064 0.052 Uiso 1 1 calc R U . . .
C53A C 0.41979(19) 0.17628(16) 0.57780(14) 0.0399(16) Uani 1 1 d G U . . .
H53A H 0.4534 0.1860 0.6284 0.048 Uiso 1 1 calc R U . . .
C54A C 0.41588(17) 0.20044(13) 0.51687(16) 0.0370(15) Uani 1 1 d G U . . .
C55A C 0.36675(14) 0.18616(10) 0.44290(14) 0.0377(15) Uani 1 1 d G U . . .
C56A C 0.32152(14) 0.14772(10) 0.42986(15) 0.0391(15) Uani 1 1 d G U . . .
C61A C 0.27239(18) 0.13343(14) 0.35589(17) 0.0465(17) Uani 1 1 d G U . . .
C62A C 0.2685(2) 0.15759(16) 0.29496(14) 0.053(2) Uani 1 1 d G U . . .
H62A H 0.2349 0.1478 0.2444 0.064 Uiso 1 1 calc R U . . .
C63A C 0.3137(2) 0.19603(16) 0.30800(16) 0.053(2) Uani 1 1 d G U . . .
H63A H 0.3110 0.2125 0.2664 0.063 Uiso 1 1 calc R U . . .
C64A C 0.3628(2) 0.21031(13) 0.38196(18) 0.0407(16) Uani 1 1 d G U . . .
H64A H 0.3938 0.2366 0.3909 0.049 Uiso 1 1 calc R U . . .
N11B N 0.5791(2) 0.12299(14) 0.6072(2) 0.0381(14) Uani 1 1 d G U . . .
C12B C 0.5306(2) 0.10632(17) 0.5344(2) 0.0420(17) Uani 1 1 d G U . . .
C13B C 0.4880(2) 0.06675(18) 0.5245(3) 0.057(2) Uani 1 1 d G U . . .
H13B H 0.4549 0.0554 0.4747 0.068 Uiso 1 1 calc R U . . .
C14B C 0.4939(2) 0.04385(16) 0.5873(3) 0.061(2) Uani 1 1 d G U . . .
H14B H 0.4648 0.0168 0.5805 0.073 Uiso 1 1 calc R U . . .
C15B C 0.5424(3) 0.06051(17) 0.6600(3) 0.052(2) Uani 1 1 d G U . . .
H15B H 0.5464 0.0449 0.7030 0.062 Uiso 1 1 calc R U . . .
C16B C 0.5850(2) 0.10008(17) 0.6700(2) 0.0406(17) Uani 1 1 d G U . . .
H16B H 0.6181 0.1115 0.7197 0.049 Uiso 1 1 calc R U . . .
F22B F 0.4411(3) 0.0899(3) 0.3712(3) 0.090(2) Uani 1 1 d . U . . .
C21B C 0.5299(3) 0.13599(17) 0.4760(3) 0.0459(18) Uani 1 1 d G U . . .
C22B C 0.4854(3) 0.1274(2) 0.3986(3) 0.064(2) Uani 1 1 d G U . . .
C23B C 0.4853(3) 0.1590(3) 0.3462(2) 0.074(3) Uani 1 1 d G U . . .
H23B H 0.4550 0.1531 0.2933 0.089 Uiso 1 1 calc R U . . .
C24B C 0.5298(3) 0.1991(2) 0.3713(2) 0.067(2) Uani 1 1 d G U . . .
C25B C 0.5742(3) 0.20769(18) 0.4487(3) 0.0485(19) Uani 1 1 d G U . . .
H25B H 0.6046 0.2351 0.4658 0.058 Uiso 1 1 calc R U . . .
C26B C 0.5743(2) 0.17612(19) 0.50103(19) 0.0384(16) Uani 1 1 d G U . . .
F24B F 0.5293(3) 0.2293(3) 0.3211(3) 0.105(3) Uani 1 1 d . U . . .
N11C N 0.69217(19) 0.23892(13) 0.6089(2) 0.0310(12) Uani 1 1 d G U . . .
C12C C 0.7514(2) 0.22788(13) 0.6069(3) 0.0339(15) Uani 1 1 d G U . . .
C13C C 0.78821(19) 0.26486(17) 0.5974(3) 0.0405(16) Uani 1 1 d G U . . .
H13C H 0.8287 0.2573 0.5961 0.049 Uiso 1 1 calc R U . . .
C14C C 0.7658(2) 0.31287(15) 0.5899(3) 0.0435(17) Uani 1 1 d G U . . .
H14C H 0.7910 0.3381 0.5835 0.052 Uiso 1 1 calc R U . . .
C15C C 0.7066(2) 0.32390(12) 0.5919(3) 0.0381(16) Uani 1 1 d G U . . .
H15C H 0.6913 0.3567 0.5868 0.046 Uiso 1 1 calc R U . . .
C16C C 0.66980(18) 0.28693(15) 0.6014(2) 0.0328(15) Uani 1 1 d G U . . .
H16C H 0.6293 0.2945 0.6028 0.039 Uiso 1 1 calc R U . . .
F22C F 0.8684(2) 0.18098(19) 0.6094(3) 0.0545(12) Uani 1 1 d . U . . .
C21C C 0.7612(2) 0.17485(13) 0.6067(3) 0.0340(15) Uani 1 1 d G U . . .
C22C C 0.8170(2) 0.15415(17) 0.6056(3) 0.0429(17) Uani 1 1 d G U . . .
C23C C 0.8215(2) 0.10384(18) 0.6020(3) 0.0497(19) Uani 1 1 d G U . . .
H23C H 0.8596 0.0897 0.6012 0.060 Uiso 1 1 calc R U . . .
C24C C 0.7702(3) 0.07423(13) 0.5994(3) 0.053(2) Uani 1 1 d G U . . .
C25C C 0.7145(2) 0.09493(15) 0.6006(3) 0.0436(17) Uani 1 1 d G U . . .
H25C H 0.6795 0.0747 0.5988 0.052 Uiso 1 1 calc R U . . .
C26C C 0.7100(2) 0.14524(16) 0.6042(3) 0.0342(15) Uani 1 1 d G U . . .
F24C F 0.7751(3) 0.02652(19) 0.5949(4) 0.0746(16) Uani 1 1 d . U . . .
C11D C 0.2844(4) -0.0331(3) 0.1747(5) 0.046(2) Uani 1 1 d . . . . .
O12D O 0.3123(3) -0.0616(2) 0.1584(4) 0.0590(16) Uani 1 1 d . . . . .
O22D O 0.3282(3) 0.0934(2) 0.1897(4) 0.0655(18) Uani 1 1 d . . . . .
O32D O 0.3526(3) 0.0057(2) 0.3676(3) 0.0483(14) Uani 1 1 d . . . . .
C21D C 0.2917(4) 0.0640(3) 0.1899(5) 0.047(2) Uani 1 1 d . . . . .
C31D C 0.3088(4) 0.0079(3) 0.3036(5) 0.045(2) Uani 1 1 d . . . . .
N1S N 0.8819(3) 0.1322(2) 0.0766(4) 0.0414(15) Uani 1 1 d . . . . .
O1S O 0.9056(3) 0.1407(2) 0.0359(3) 0.0471(14) Uani 1 1 d . . . . .
O2S O 0.8671(3) 0.1655(2) 0.1058(3) 0.0506(14) Uani 1 1 d . . . . .
O3S O 0.8699(7) 0.0899(3) 0.0864(6) 0.134(4) Uani 1 1 d . . . . .
N11S N 0.5091(4) 0.3233(3) 0.4501(4) 0.066(2) Uani 1 1 d D U . . .
C12S C 0.4794(4) 0.3286(3) 0.3849(4) 0.055(2) Uani 1 1 d D U . . .
C13S C 0.4426(5) 0.3356(4) 0.3028(4) 0.077(3) Uani 1 1 d D U . . .
H13D H 0.4528 0.3682 0.2919 0.116 Uiso 1 1 calc R U . . .
H13E H 0.3921 0.3323 0.2806 0.116 Uiso 1 1 calc R U . . .
H13F H 0.4583 0.3110 0.2808 0.116 Uiso 1 1 calc R U . . .
N21S N 0.4928(12) 0.4361(4) 0.2515(17) 0.055(4) Uiso 0.5 1 d D U P A -1
C22S C 0.5182(8) 0.4731(4) 0.2524(11) 0.047(4) Uiso 0.5 1 d D U P A -1
C23S C 0.5457(9) 0.5208(5) 0.2502(11) 0.056(4) Uiso 0.5 1 d D U P A -1
H23A H 0.5067 0.5433 0.2202 0.084 Uiso 0.5 1 calc R U P A -1
H23D H 0.5736 0.5178 0.2270 0.084 Uiso 0.5 1 calc R U P A -1
H23E H 0.5752 0.5334 0.3021 0.084 Uiso 0.5 1 calc R U P A -1
N31S N 0.4616(8) 0.9722(6) 0.7064(9) 0.065(4) Uiso 0.5 1 d D U P B -1
C32S C 0.4248(10) 0.9625(10) 0.6542(11) 0.087(6) Uiso 0.5 1 d D U P B -1
C33S C 0.3601(11) 0.9624(11) 0.5792(10) 0.114(7) Uiso 0.5 1 d D U P B -1
H33B H 0.3589 0.9334 0.5510 0.171 Uiso 0.5 1 calc R U P B -1
H33C H 0.3584 0.9917 0.5513 0.171 Uiso 0.5 1 calc R U P B -1
H33D H 0.3197 0.9620 0.5850 0.171 Uiso 0.5 1 calc R U P B -1


_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 C26B 2.020(3) . ?
Ir1 C26C 2.025(3) . ?
Ir1 N11B 2.035(3) . ?
Ir1 N11C 2.038(3) . ?
Ir1 N22A 2.109(3) . ?
Ir1 N11A 2.174(3) . ?
Re2 C11D 1.902(8) . ?
Re2 C31D 1.915(9) . ?
Re2 C21D 1.916(9) . ?
Re2 N42A 2.136(3) . ?
Re2 N31A 2.196(3) . ?
Re2 Cl1 2.470(2) . ?
N11A C12A 1.3900 . ?
N11A C16A 1.3900 . ?
C12A C23A 1.346(4) . ?
C12A C13A 1.3900 . ?
C13A C14A 1.3900 . ?
C13A H13A 0.9500 . ?
C14A C15A 1.3900 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
N21A C26A 1.402(7) . ?
N21A N22A 1.4200 . ?
N21A C25A 1.4200 . ?
N22A C23A 1.4200 . ?
C23A C24A 1.4200 . ?
C24A C25A 1.4200 . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C26A C54A 1.516(8) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
N31A C32A 1.3900 . ?
N31A C36A 1.3900 . ?
C32A C43A 1.332(5) . ?
C32A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C33A H33A 0.9500 . ?
C34A C35A 1.3900 . ?
C34A H34A 0.9500 . ?
C35A C36A 1.3900 . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
N41A C46A 1.401(8) . ?
N41A C45A 1.4200 . ?
N41A N42A 1.4200 . ?
N42A C43A 1.4200 . ?
C43A C44A 1.4200 . ?
C44A C45A 1.4200 . ?
C44A H44A 0.9500 . ?
C45A H45A 0.9500 . ?
C46A C61A 1.522(10) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C51A C52A 1.3900 . ?
C51A C56A 1.3900 . ?
C51A H51A 0.9500 . ?
C52A C53A 1.3900 . ?
C52A H52A 0.9500 . ?
C53A C54A 1.3900 . ?
C53A H53A 0.9500 . ?
C54A C55A 1.3900 . ?
C55A C56A 1.3900 . ?
C55A C64A 1.3900 . ?
C56A C61A 1.3900 . ?
C61A C62A 1.3900 . ?
C62A C63A 1.3900 . ?
C62A H62A 0.9500 . ?
C63A C64A 1.3900 . ?
C63A H63A 0.9500 . ?
C64A H64A 0.9500 . ?
N11B C12B 1.3900 . ?
N11B C16B 1.3900 . ?
C12B C13B 1.3900 . ?
C12B C21B 1.455(6) . ?
C13B C14B 1.3900 . ?
C13B H13B 0.9500 . ?
C14B C15B 1.3900 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.3900 . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
F22B C22B 1.333(7) . ?
C21B C22B 1.3900 . ?
C21B C26B 1.3900 . ?
C22B C23B 1.3900 . ?
C23B C24B 1.3900 . ?
C23B H23B 0.9500 . ?
C24B F24B 1.326(7) . ?
C24B C25B 1.3900 . ?
C25B C26B 1.3900 . ?
C25B H25B 0.9500 . ?
N11C C12C 1.3900 . ?
N11C C16C 1.3900 . ?
C12C C13C 1.3900 . ?
C12C C21C 1.473(5) . ?
C13C C14C 1.3900 . ?
C13C H13C 0.9500 . ?
C14C C15C 1.3900 . ?
C14C H14C 0.9500 . ?
C15C C16C 1.3900 . ?
C15C H15C 0.9500 . ?
C16C H16C 0.9500 . ?
F22C C22C 1.340(5) . ?
C21C C22C 1.3900 . ?
C21C C26C 1.3900 . ?
C22C C23C 1.3900 . ?
C23C C24C 1.3900 . ?
C23C H23C 0.9500 . ?
C24C F24C 1.322(6) . ?
C24C C25C 1.3900 . ?
C25C C26C 1.3900 . ?
C25C H25C 0.9500 . ?
C11D O12D 1.162(9) . ?
O22D C21D 1.153(10) . ?
O32D C31D 1.162(9) . ?
N1S O3S 1.232(10) . ?
N1S O2S 1.236(8) . ?
N1S O1S 1.241(8) . ?
N11S C12S 1.159(4) . ?
C12S C13S 1.459(4) . ?
C13S H13D 0.9800 . ?
C13S H13E 0.9800 . ?
C13S H13F 0.9800 . ?
N21S C22S 1.160(4) . ?
C22S C23S 1.460(4) . ?
C23S H23A 0.9800 . ?
C23S H23D 0.9800 . ?
C23S H23E 0.9800 . ?
N31S C32S 0.989(12) . ?
C32S C33S 1.462(5) . ?
C33S H33B 0.9800 . ?
C33S H33C 0.9800 . ?
C33S H33D 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
C26B Ir1 C26C 86.6(2) . . ?
C26B Ir1 N11B 79.70(19) . . ?
C26C Ir1 N11B 97.17(18) . . ?
C26B Ir1 N11C 93.37(18) . . ?
C26C Ir1 N11C 80.02(17) . . ?
N11B Ir1 N11C 172.71(17) . . ?
C26B Ir1 N22A 103.79(18) . . ?
C26C Ir1 N22A 168.79(17) . . ?
N11B Ir1 N22A 88.98(18) . . ?
N11C Ir1 N22A 94.93(17) . . ?
C26B Ir1 N11A 175.89(17) . . ?
C26C Ir1 N11A 94.93(17) . . ?
N11B Ir1 N11A 96.31(17) . . ?
N11C Ir1 N11A 90.65(16) . . ?
N22A Ir1 N11A 75.01(14) . . ?
C11D Re2 C31D 89.2(3) . . ?
C11D Re2 C21D 89.1(3) . . ?
C31D Re2 C21D 88.4(4) . . ?
C11D Re2 N42A 169.7(3) . . ?
C31D Re2 N42A 100.7(3) . . ?
C21D Re2 N42A 94.0(3) . . ?
C11D Re2 N31A 96.0(3) . . ?
C31D Re2 N31A 174.2(3) . . ?
C21D Re2 N31A 94.3(3) . . ?
N42A Re2 N31A 74.01(16) . . ?
C11D Re2 Cl1 93.5(3) . . ?
C31D Re2 Cl1 94.4(3) . . ?
C21D Re2 Cl1 176.3(2) . . ?
N42A Re2 Cl1 83.05(17) . . ?
N31A Re2 Cl1 82.71(14) . . ?
C12A N11A C16A 120.0 . . ?
C12A N11A Ir1 115.64(19) . . ?
C16A N11A Ir1 124.36(19) . . ?
C23A C12A C13A 124.3(3) . . ?
C23A C12A N11A 115.5(3) . . ?
C13A C12A N11A 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A H13A 120.0 . . ?
C14A C13A H13A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A H14A 120.0 . . ?
C13A C14A H14A 120.0 . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C15A C16A N11A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
N11A C16A H16A 120.0 . . ?
C26A N21A N22A 122.5(4) . . ?
C26A N21A C25A 128.6(4) . . ?
N22A N21A C25A 108.0 . . ?
C23A N22A N21A 108.0 . . ?
C23A N22A Ir1 115.5(2) . . ?
N21A N22A Ir1 136.0(2) . . ?
C12A C23A N22A 117.8(3) . . ?
C12A C23A C24A 134.1(3) . . ?
N22A C23A C24A 108.0 . . ?
C25A C24A C23A 108.0 . . ?
C25A C24A H24A 126.0 . . ?
C23A C24A H24A 126.0 . . ?
C24A C25A N21A 108.0 . . ?
C24A C25A H25A 126.0 . . ?
N21A C25A H25A 126.0 . . ?
N21A C26A C54A 114.6(5) . . ?
N21A C26A H26A 108.6 . . ?
C54A C26A H26A 108.6 . . ?
N21A C26A H26B 108.6 . . ?
C54A C26A H26B 108.6 . . ?
H26A C26A H26B 107.6 . . ?
C32A N31A C36A 120.0 . . ?
C32A N31A Re2 115.7(2) . . ?
C36A N31A Re2 124.3(2) . . ?
C43A C32A N31A 116.7(3) . . ?
C43A C32A C33A 123.3(3) . . ?
N31A C32A C33A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A H33A 120.0 . . ?
C32A C33A H33A 120.0 . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A H34A 120.0 . . ?
C35A C34A H34A 120.0 . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A H35A 120.0 . . ?
C34A C35A H35A 120.0 . . ?
C35A C36A N31A 120.0 . . ?
C35A C36A H36A 120.0 . . ?
N31A C36A H36A 120.0 . . ?
C46A N41A C45A 127.2(5) . . ?
C46A N41A N42A 124.0(5) . . ?
C45A N41A N42A 108.0 . . ?
C43A N42A N41A 108.0 . . ?
C43A N42A Re2 116.3(3) . . ?
N41A N42A Re2 135.4(3) . . ?
C32A C43A N42A 117.3(4) . . ?
C32A C43A C44A 134.5(4) . . ?
N42A C43A C44A 108.0 . . ?
C45A C44A C43A 108.0 . . ?
C45A C44A H44A 126.0 . . ?
C43A C44A H44A 126.0 . . ?
N41A C45A C44A 108.0 . . ?
N41A C45A H45A 126.0 . . ?
C44A C45A H45A 126.0 . . ?
N41A C46A C61A 115.5(7) . . ?
N41A C46A H46A 108.4 . . ?
C61A C46A H46A 108.4 . . ?
N41A C46A H46B 108.4 . . ?
C61A C46A H46B 108.4 . . ?
H46A C46A H46B 107.5 . . ?
C52A C51A C56A 120.0 . . ?
C52A C51A H51A 120.0 . . ?
C56A C51A H51A 120.0 . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C52A C53A C54A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C55A C54A C53A 120.0 . . ?
C55A C54A C26A 120.1(3) . . ?
C53A C54A C26A 119.9(3) . . ?
C54A C55A C56A 120.0 . . ?
C54A C55A C64A 120.0 . . ?
C56A C55A C64A 120.0 . . ?
C61A C56A C55A 120.0 . . ?
C61A C56A C51A 120.0 . . ?
C55A C56A C51A 120.0 . . ?
C62A C61A C56A 120.0 . . ?
C62A C61A C46A 118.5(4) . . ?
C56A C61A C46A 121.5(4) . . ?
C63A C62A C61A 120.0 . . ?
C63A C62A H62A 120.0 . . ?
C61A C62A H62A 120.0 . . ?
C62A C63A C64A 120.0 . . ?
C62A C63A H63A 120.0 . . ?
C64A C63A H63A 120.0 . . ?
C63A C64A C55A 120.0 . . ?
C63A C64A H64A 120.0 . . ?
C55A C64A H64A 120.0 . . ?
C12B N11B C16B 120.0 . . ?
C12B N11B Ir1 116.7(2) . . ?
C16B N11B Ir1 123.3(2) . . ?
C13B C12B N11B 120.0 . . ?
C13B C12B C21B 127.8(3) . . ?
N11B C12B C21B 112.2(3) . . ?
C12B C13B C14B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C14B C13B H13B 120.0 . . ?
C15B C14B C13B 120.0 . . ?
C15B C14B H14B 120.0 . . ?
C13B C14B H14B 120.0 . . ?
C16B C15B C14B 120.0 . . ?
C16B C15B H15B 120.0 . . ?
C14B C15B H15B 120.0 . . ?
C15B C16B N11B 120.0 . . ?
C15B C16B H16B 120.0 . . ?
N11B C16B H16B 120.0 . . ?
C22B C21B C26B 120.0 . . ?
C22B C21B C12B 123.5(4) . . ?
C26B C21B C12B 116.4(4) . . ?
F22B C22B C21B 122.6(5) . . ?
F22B C22B C23B 117.4(5) . . ?
C21B C22B C23B 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
F24B C24B C23B 119.8(5) . . ?
F24B C24B C25B 120.2(5) . . ?
C23B C24B C25B 120.0 . . ?
C26B C25B C24B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C25B C26B C21B 120.0 . . ?
C25B C26B Ir1 125.2(3) . . ?
C21B C26B Ir1 114.8(3) . . ?
C12C N11C C16C 120.0 . . ?
C12C N11C Ir1 117.0(2) . . ?
C16C N11C Ir1 122.9(2) . . ?
C13C C12C N11C 120.0 . . ?
C13C C12C C21C 128.3(3) . . ?
N11C C12C C21C 111.3(3) . . ?
C12C C13C C14C 120.0 . . ?
C12C C13C H13C 120.0 . . ?
C14C C13C H13C 120.0 . . ?
C15C C14C C13C 120.0 . . ?
C15C C14C H14C 120.0 . . ?
C13C C14C H14C 120.0 . . ?
C16C C15C C14C 120.0 . . ?
C16C C15C H15C 120.0 . . ?
C14C C15C H15C 120.0 . . ?
C15C C16C N11C 120.0 . . ?
C15C C16C H16C 120.0 . . ?
N11C C16C H16C 120.0 . . ?
C22C C21C C26C 120.0 . . ?
C22C C21C C12C 122.9(3) . . ?
C26C C21C C12C 117.0(3) . . ?
F22C C22C C21C 122.4(4) . . ?
F22C C22C C23C 117.6(4) . . ?
C21C C22C C23C 120.0 . . ?
C24C C23C C22C 120.0 . . ?
C24C C23C H23C 120.0 . . ?
C22C C23C H23C 120.0 . . ?
F24C C24C C23C 118.9(4) . . ?
F24C C24C C25C 121.1(4) . . ?
C23C C24C C25C 120.0 . . ?
C26C C25C C24C 120.0 . . ?
C26C C25C H25C 120.0 . . ?
C24C C25C H25C 120.0 . . ?
C25C C26C C21C 120.0 . . ?
C25C C26C Ir1 125.7(2) . . ?
C21C C26C Ir1 114.1(2) . . ?
O12D C11D Re2 178.4(8) . . ?
O22D C21D Re2 175.4(8) . . ?
O32D C31D Re2 178.1(7) . . ?
O3S N1S O2S 118.4(8) . . ?
O3S N1S O1S 120.0(7) . . ?
O2S N1S O1S 121.5(7) . . ?
N11S C12S C13S 179.4(12) . . ?
C12S C13S H13D 109.5 . . ?
C12S C13S H13E 109.5 . . ?
H13D C13S H13E 109.5 . . ?
C12S C13S H13F 109.5 . . ?
H13D C13S H13F 109.5 . . ?
H13E C13S H13F 109.5 . . ?
N21S C22S C23S 176(2) . . ?
C22S C23S H23A 109.5 . . ?
C22S C23S H23D 109.5 . . ?
H23A C23S H23D 109.5 . . ?
C22S C23S H23E 109.5 . . ?
H23A C23S H23E 109.5 . . ?
H23D C23S H23E 109.5 . . ?
N31S C32S C33S 161(3) . . ?
C32S C33S H33B 109.5 . . ?
C32S C33S H33C 109.5 . . ?
H33B C33S H33C 109.5 . . ?
C32S C33S H33D 109.5 . . ?
H33B C33S H33D 109.5 . . ?
H33C C33S H33D 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
C16A N11A C12A C23A -174.8(5) . . . . ?
Ir1 N11A C12A C23A 4.7(4) . . . . ?
C16A N11A C12A C13A 0.0 . . . . ?
Ir1 N11A C12A C13A 179.5(3) . . . . ?
C23A C12A C13A C14A 174.3(5) . . . . ?
N11A C12A C13A C14A 0.0 . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
C14A C15A C16A N11A 0.0 . . . . ?
C12A N11A C16A C15A 0.0 . . . . ?
Ir1 N11A C16A C15A -179.4(3) . . . . ?
C26A N21A N22A C23A -170.4(6) . . . . ?
C25A N21A N22A C23A 0.0 . . . . ?
C26A N21A N22A Ir1 18.3(7) . . . . ?
C25A N21A N22A Ir1 -171.3(5) . . . . ?
C13A C12A C23A N22A -173.8(3) . . . . ?
N11A C12A C23A N22A 0.7(6) . . . . ?
C13A C12A C23A C24A 7.1(7) . . . . ?
N11A C12A C23A C24A -178.3(4) . . . . ?
N21A N22A C23A C12A -179.3(5) . . . . ?
Ir1 N22A C23A C12A -6.0(5) . . . . ?
N21A N22A C23A C24A 0.0 . . . . ?
Ir1 N22A C23A C24A 173.3(4) . . . . ?
C12A C23A C24A C25A 179.1(7) . . . . ?
N22A C23A C24A C25A 0.0 . . . . ?
C23A C24A C25A N21A 0.0 . . . . ?
C26A N21A C25A C24A 169.6(7) . . . . ?
N22A N21A C25A C24A 0.0 . . . . ?
N22A N21A C26A C54A 82.5(6) . . . . ?
C25A N21A C26A C54A -85.8(7) . . . . ?
C36A N31A C32A C43A 179.9(6) . . . . ?
Re2 N31A C32A C43A 1.7(5) . . . . ?
C36A N31A C32A C33A 0.0 . . . . ?
Re2 N31A C32A C33A -178.1(3) . . . . ?
C43A C32A C33A C34A -179.8(6) . . . . ?
N31A C32A C33A C34A 0.0 . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A N31A 0.0 . . . . ?
C32A N31A C36A C35A 0.0 . . . . ?
Re2 N31A C36A C35A 178.0(3) . . . . ?
C46A N41A N42A C43A -170.8(8) . . . . ?
C45A N41A N42A C43A 0.0 . . . . ?
C46A N41A N42A Re2 16.1(10) . . . . ?
C45A N41A N42A Re2 -173.1(6) . . . . ?
N31A C32A C43A N42A -0.3(7) . . . . ?
C33A C32A C43A N42A 179.5(4) . . . . ?
N31A C32A C43A C44A -174.9(5) . . . . ?
C33A C32A C43A C44A 5.0(9) . . . . ?
N41A N42A C43A C32A -175.9(7) . . . . ?
Re2 N42A C43A C32A -1.3(7) . . . . ?
N41A N42A C43A C44A 0.0 . . . . ?
Re2 N42A C43A C44A 174.6(5) . . . . ?
C32A C43A C44A C45A 174.9(9) . . . . ?
N42A C43A C44A C45A 0.0 . . . . ?
C46A N41A C45A C44A 170.4(9) . . . . ?
N42A N41A C45A C44A 0.0 . . . . ?
C43A C44A C45A N41A 0.0 . . . . ?
C45A N41A C46A C61A -83.4(9) . . . . ?
N42A N41A C46A C61A 85.6(8) . . . . ?
C56A C51A C52A C53A 0.0 . . . . ?
C51A C52A C53A C54A 0.0 . . . . ?
C52A C53A C54A C55A 0.0 . . . . ?
C52A C53A C54A C26A 178.8(4) . . . . ?
N21A C26A C54A C55A -174.5(4) . . . . ?
N21A C26A C54A C53A 6.7(6) . . . . ?
C53A C54A C55A C56A 0.0 . . . . ?
C26A C54A C55A C56A -178.8(4) . . . . ?
C53A C54A C55A C64A 180.0 . . . . ?
C26A C54A C55A C64A 1.2(4) . . . . ?
C54A C55A C56A C61A 180.0 . . . . ?
C64A C55A C56A C61A 0.0 . . . . ?
C54A C55A C56A C51A 0.0 . . . . ?
C64A C55A C56A C51A 180.0 . . . . ?
C52A C51A C56A C61A 180.0 . . . . ?
C52A C51A C56A C55A 0.0 . . . . ?
C55A C56A C61A C62A 0.0 . . . . ?
C51A C56A C61A C62A 180.0 . . . . ?
C55A C56A C61A C46A 178.8(5) . . . . ?
C51A C56A C61A C46A -1.2(5) . . . . ?
N41A C46A C61A C62A -16.1(7) . . . . ?
N41A C46A C61A C56A 165.1(4) . . . . ?
C56A C61A C62A C63A 0.0 . . . . ?
C46A C61A C62A C63A -178.8(5) . . . . ?
C61A C62A C63A C64A 0.0 . . . . ?
C62A C63A C64A C55A 0.0 . . . . ?
C54A C55A C64A C63A 180.0 . . . . ?
C56A C55A C64A C63A 0.0 . . . . ?
C16B N11B C12B C13B 0.0 . . . . ?
Ir1 N11B C12B C13B -179.1(3) . . . . ?
C16B N11B C12B C21B 177.5(4) . . . . ?
Ir1 N11B C12B C21B -1.6(4) . . . . ?
N11B C12B C13B C14B 0.0 . . . . ?
C21B C12B C13B C14B -177.1(5) . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
C14B C15B C16B N11B 0.0 . . . . ?
C12B N11B C16B C15B 0.0 . . . . ?
Ir1 N11B C16B C15B 179.1(3) . . . . ?
C13B C12B C21B C22B -1.8(6) . . . . ?
N11B C12B C21B C22B -179.1(3) . . . . ?
C13B C12B C21B C26B 174.9(3) . . . . ?
N11B C12B C21B C26B -2.4(5) . . . . ?
C26B C21B C22B F22B -179.1(6) . . . . ?
C12B C21B C22B F22B -2.5(7) . . . . ?
C26B C21B C22B C23B 0.0 . . . . ?
C12B C21B C22B C23B 176.6(5) . . . . ?
F22B C22B C23B C24B 179.1(6) . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C22B C23B C24B F24B -179.7(7) . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
F24B C24B C25B C26B 179.7(7) . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
C24B C25B C26B C21B 0.0 . . . . ?
C24B C25B C26B Ir1 177.7(4) . . . . ?
C22B C21B C26B C25B 0.0 . . . . ?
C12B C21B C26B C25B -176.8(5) . . . . ?
C22B C21B C26B Ir1 -178.0(4) . . . . ?
C12B C21B C26B Ir1 5.2(4) . . . . ?
C16C N11C C12C C13C 0.0 . . . . ?
Ir1 N11C C12C C13C 175.6(3) . . . . ?
C16C N11C C12C C21C -173.3(4) . . . . ?
Ir1 N11C C12C C21C 2.3(4) . . . . ?
N11C C12C C13C C14C 0.0 . . . . ?
C21C C12C C13C C14C 172.0(5) . . . . ?
C12C C13C C14C C15C 0.0 . . . . ?
C13C C14C C15C C16C 0.0 . . . . ?
C14C C15C C16C N11C 0.0 . . . . ?
C12C N11C C16C C15C 0.0 . . . . ?
Ir1 N11C C16C C15C -175.3(3) . . . . ?
C13C C12C C21C C22C 8.0(5) . . . . ?
N11C C12C C21C C22C -179.4(3) . . . . ?
C13C C12C C21C C26C -169.1(3) . . . . ?
N11C C12C C21C C26C 3.5(4) . . . . ?
C26C C21C C22C F22C -178.7(5) . . . . ?
C12C C21C C22C F22C 4.2(6) . . . . ?
C26C C21C C22C C23C 0.0 . . . . ?
C12C C21C C22C C23C -177.0(5) . . . . ?
F22C C22C C23C C24C 178.8(5) . . . . ?
C21C C22C C23C C24C 0.0 . . . . ?
C22C C23C C24C F24C 179.1(6) . . . . ?
C22C C23C C24C C25C 0.0 . . . . ?
F24C C24C C25C C26C -179.1(6) . . . . ?
C23C C24C C25C C26C 0.0 . . . . ?
C24C C25C C26C C21C 0.0 . . . . ?
C24C C25C C26C Ir1 -174.7(4) . . . . ?
C22C C21C C26C C25C 0.0 . . . . ?
C12C C21C C26C C25C 177.2(5) . . . . ?
C22C C21C C26C Ir1 175.2(3) . . . . ?
C12C C21C C26C Ir1 -7.5(4) . . . . ?

_refine_diff_density_max         2.217
_refine_diff_density_min         -1.676
_refine_diff_density_rms         0.191

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'MeCN, ether'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_p2n_sq
_database_code_depnum_ccdc_archive 'CCDC 1476473'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H35 Cl F4 Ir N10 O6 Re'
_chemical_formula_weight         1373.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

_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, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   17.2876(10)
_cell_length_b                   13.6694(9)
_cell_length_c                   24.8368(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.513(2)
_cell_angle_gamma                90
_cell_volume                     5851.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9830
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_F_000             2656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    4.449
_shelx_estimated_absorpt_T_min   0.665
_shelx_estimated_absorpt_T_max   0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6168
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53302
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.385
_diffrn_reflns_theta_max         27.539
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13450
_reflns_number_gt                11094
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+29.3635P] 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         13450
_refine_ls_number_parameters     632
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0624
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1091
_refine_ls_wR_factor_gt          0.1031
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.002
_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 0.29172(2) 0.66160(2) 0.55988(2) 0.02357(7) Uani 1 1 d . . . . .
Re1 Re 0.15585(2) 1.29462(2) 0.39837(2) 0.02355(7) Uani 1 1 d . . . . .
Cl1 Cl 0.07216(8) 1.30098(12) 0.31278(6) 0.0322(3) Uani 1 1 d . . . . .
N11A N 0.2020(3) 0.5645(4) 0.58282(19) 0.0274(11) Uani 1 1 d . . . . .
C12A C 0.1445(3) 0.6054(5) 0.6090(2) 0.0277(13) Uani 1 1 d . . . . .
C13A C 0.0855(4) 0.5492(5) 0.6283(3) 0.0345(15) Uani 1 1 d . . . . .
H13A H 0.0457 0.5795 0.6467 0.041 Uiso 1 1 calc R U . . .
C14A C 0.0854(4) 0.4499(5) 0.6206(3) 0.0419(17) Uani 1 1 d . . . . .
H14A H 0.0455 0.4106 0.6336 0.050 Uiso 1 1 calc R U . . .
C15A C 0.1441(4) 0.4076(6) 0.5936(3) 0.0439(17) Uani 1 1 d . . . . .
H15A H 0.1454 0.3390 0.5879 0.053 Uiso 1 1 calc R U . . .
C16A C 0.2009(4) 0.4675(5) 0.5752(3) 0.0349(15) Uani 1 1 d . . . . .
H16A H 0.2408 0.4386 0.5563 0.042 Uiso 1 1 calc R U . . .
N21A N 0.2051(3) 0.8506(4) 0.6098(2) 0.0301(11) Uani 1 1 d . . . . .
N22A N 0.2119(3) 0.7547(4) 0.59601(18) 0.0225(10) Uani 1 1 d . . . . .
C23A C 0.1500(3) 0.7113(5) 0.6158(2) 0.0283(13) Uani 1 1 d . . . . .
C24A C 0.1039(4) 0.7793(5) 0.6407(2) 0.0333(15) Uani 1 1 d . . . . .
H24A H 0.0572 0.7671 0.6573 0.040 Uiso 1 1 calc R U . . .
C25A C 0.1404(4) 0.8664(5) 0.6361(3) 0.0354(15) Uani 1 1 d . . . . .
H25A H 0.1236 0.9277 0.6489 0.042 Uiso 1 1 calc R U . . .
C26A C 0.2570(4) 0.9243(5) 0.5903(2) 0.0328(14) Uani 1 1 d . . . . .
H26A H 0.3107 0.8986 0.5932 0.039 Uiso 1 1 calc R U . . .
H26B H 0.2559 0.9832 0.6135 0.039 Uiso 1 1 calc R U . . .
N31A N 0.2321(3) 1.3901(4) 0.35508(18) 0.0248(10) Uani 1 1 d . . . . .
C32A C 0.2862(3) 1.3461(4) 0.3261(2) 0.0246(12) Uani 1 1 d . . . . .
C33A C 0.3363(3) 1.3992(5) 0.2969(2) 0.0312(14) Uani 1 1 d . . . . .
H33A H 0.3740 1.3668 0.2775 0.037 Uiso 1 1 calc R U . . .
C34A C 0.3310(4) 1.4998(5) 0.2960(2) 0.0364(15) Uani 1 1 d . . . . .
H34A H 0.3650 1.5373 0.2760 0.044 Uiso 1 1 calc R U . . .
C35A C 0.2762(4) 1.5456(5) 0.3243(2) 0.0362(15) Uani 1 1 d . . . . .
H35A H 0.2714 1.6148 0.3240 0.043 Uiso 1 1 calc R U . . .
C36A C 0.2281(4) 1.4879(5) 0.3534(2) 0.0315(14) Uani 1 1 d . . . . .
H36A H 0.1903 1.5195 0.3732 0.038 Uiso 1 1 calc R U . . .
N41A N 0.2319(3) 1.1014(4) 0.3436(2) 0.0326(12) Uani 1 1 d . . . . .
N42A N 0.2268(3) 1.1982(4) 0.35285(19) 0.0274(11) Uani 1 1 d . . . . .
C43A C 0.2833(3) 1.2407(5) 0.3261(2) 0.0259(12) Uani 1 1 d . . . . .
C44A C 0.3253(4) 1.1689(5) 0.3006(3) 0.0391(16) Uani 1 1 d . . . . .
H44A H 0.3682 1.1781 0.2794 0.047 Uiso 1 1 calc R U . . .
C45A C 0.2907(4) 1.0831(5) 0.3128(3) 0.0421(17) Uani 1 1 d . . . . .
H45A H 0.3058 1.0201 0.3014 0.051 Uiso 1 1 calc R U . . .
C46A C 0.1783(4) 1.0331(5) 0.3663(3) 0.0359(15) Uani 1 1 d . . . . .
H46A H 0.1772 0.9716 0.3453 0.043 Uiso 1 1 calc R U . . .
H46B H 0.1254 1.0614 0.3626 0.043 Uiso 1 1 calc R U . . .
C51A C 0.2347(4) 0.9526(4) 0.5327(2) 0.0290(13) Uani 1 1 d . . . . .
C52A C 0.2880(4) 1.0053(4) 0.5044(2) 0.0275(13) Uani 1 1 d . . . . .
H52A H 0.3370 1.0225 0.5218 0.033 Uiso 1 1 calc R U . . .
C53A C 0.2697(4) 1.0322(4) 0.4514(3) 0.0316(14) Uani 1 1 d . . . . .
H53A H 0.3068 1.0670 0.4326 0.038 Uiso 1 1 calc R U . . .
C54A C 0.1994(4) 1.0097(4) 0.4252(3) 0.0313(13) Uani 1 1 d . . . . .
C55A C 0.1452(4) 0.9592(5) 0.4537(3) 0.0361(15) Uani 1 1 d . . . . .
H55A H 0.0956 0.9442 0.4365 0.043 Uiso 1 1 calc R U . . .
C56A C 0.1630(4) 0.9311(5) 0.5065(3) 0.0355(15) Uani 1 1 d . . . . .
H56A H 0.1256 0.8965 0.5251 0.043 Uiso 1 1 calc R U . . .
F22B F 0.4039(3) 0.8682(3) 0.40500(18) 0.0547(11) Uani 1 1 d . . . . .
N11B N 0.2414(3) 0.6969(4) 0.48502(19) 0.0280(11) Uani 1 1 d . . . . .
C12B C 0.2846(4) 0.7525(5) 0.4530(2) 0.0292(13) Uani 1 1 d . . . . .
C13B C 0.2546(4) 0.7763(5) 0.4007(3) 0.0375(16) Uani 1 1 d . . . . .
H13B H 0.2852 0.8132 0.3780 0.045 Uiso 1 1 calc R U . . .
C14B C 0.1810(5) 0.7468(5) 0.3817(3) 0.0432(17) Uani 1 1 d . . . . .
H14B H 0.1609 0.7624 0.3461 0.052 Uiso 1 1 calc R U . . .
C15B C 0.1372(4) 0.6940(5) 0.4159(3) 0.0408(16) Uani 1 1 d . . . . .
H15B H 0.0857 0.6746 0.4047 0.049 Uiso 1 1 calc R U . . .
C16B C 0.1707(4) 0.6702(4) 0.4669(2) 0.0295(13) Uani 1 1 d . . . . .
H16B H 0.1410 0.6326 0.4900 0.035 Uiso 1 1 calc R U . . .
F24B F 0.5551(2) 0.8780(4) 0.5693(2) 0.0659(14) Uani 1 1 d . . . . .
C21B C 0.3586(4) 0.7824(4) 0.4803(2) 0.0295(13) Uani 1 1 d . . . . .
C22B C 0.4138(4) 0.8408(5) 0.4576(3) 0.0405(16) Uani 1 1 d . . . . .
C23B C 0.4809(4) 0.8732(5) 0.4867(3) 0.0450(18) Uani 1 1 d . . . . .
H23B H 0.5181 0.9122 0.4705 0.054 Uiso 1 1 calc R U . . .
C24B C 0.4906(4) 0.8462(6) 0.5397(3) 0.0463(19) Uani 1 1 d . . . . .
C25B C 0.4396(4) 0.7865(5) 0.5647(3) 0.0384(16) Uani 1 1 d . . . . .
H25B H 0.4500 0.7684 0.6015 0.046 Uiso 1 1 calc R U . . .
C26B C 0.3721(3) 0.7530(5) 0.5351(2) 0.0277(13) Uani 1 1 d . . . . .
F22C F 0.4994(2) 0.3836(3) 0.59993(15) 0.0452(10) Uani 1 1 d . . . . .
N11C N 0.3532(3) 0.6252(4) 0.63119(19) 0.0284(11) Uani 1 1 d . . . . .
C12C C 0.4044(3) 0.5500(5) 0.6288(2) 0.0297(13) Uani 1 1 d . . . . .
C13C C 0.4496(4) 0.5229(6) 0.6755(3) 0.0426(17) Uani 1 1 d . . . . .
H13C H 0.4858 0.4708 0.6743 0.051 Uiso 1 1 calc R U . . .
C14C C 0.4416(4) 0.5722(7) 0.7236(3) 0.052(2) Uani 1 1 d . . . . .
H14C H 0.4731 0.5549 0.7552 0.062 Uiso 1 1 calc R U . . .
C15C C 0.3883(4) 0.6460(6) 0.7252(3) 0.0475(19) Uani 1 1 d . . . . .
H15C H 0.3814 0.6790 0.7581 0.057 Uiso 1 1 calc R U . . .
C16C C 0.3446(4) 0.6720(5) 0.6784(3) 0.0366(15) Uani 1 1 d . . . . .
H16C H 0.3079 0.7237 0.6794 0.044 Uiso 1 1 calc R U . . .
F24C F 0.4011(2) 0.4020(3) 0.41969(14) 0.0418(9) Uani 1 1 d . . . . .
C21C C 0.4068(3) 0.5076(5) 0.5751(2) 0.0281(13) Uani 1 1 d . . . . .
C22C C 0.4511(3) 0.4285(5) 0.5616(2) 0.0328(14) Uani 1 1 d . . . . .
C23C C 0.4507(3) 0.3907(5) 0.5100(2) 0.0314(14) Uani 1 1 d . . . . .
H23C H 0.4818 0.3361 0.5018 0.038 Uiso 1 1 calc R U . . .
C24C C 0.4025(3) 0.4369(5) 0.4710(2) 0.0295(13) Uani 1 1 d . . . . .
C25C C 0.3564(3) 0.5160(5) 0.4812(2) 0.0282(13) Uani 1 1 d . . . . .
H25C H 0.3243 0.5447 0.4526 0.034 Uiso 1 1 calc R U . . .
C26C C 0.3567(3) 0.5546(4) 0.5337(2) 0.0251(12) Uani 1 1 d . . . . .
C11D C 0.1032(4) 1.3979(5) 0.4331(2) 0.0310(14) Uani 1 1 d . . . . .
O12D O 0.0740(3) 1.4607(4) 0.45455(18) 0.0410(11) Uani 1 1 d . . . . .
C21D C 0.0869(4) 1.2075(5) 0.4307(3) 0.0349(15) Uani 1 1 d . . . . .
O22D O 0.0434(3) 1.1566(4) 0.4505(2) 0.0515(14) Uani 1 1 d . . . . .
C31D C 0.2276(4) 1.2843(5) 0.4624(2) 0.0319(14) Uani 1 1 d . . . . .
O32D O 0.2646(3) 1.2770(4) 0.5012(2) 0.0476(13) Uani 1 1 d . . . . .
N11S N 0.2500 0.8990(11) 0.7500 0.084(4) Uiso 1 2 d S U P . .
O12S O 0.2500 0.8171(10) 0.7500 0.102(4) Uiso 1 2 d S U P . .
O13S O 0.2836(9) 0.9552(11) 0.7221(6) 0.196(6) Uiso 1 1 d . U . . .
N21S N 0.7500 0.1648(8) 0.7500 0.062(3) Uiso 1 2 d S U P . .
O22S O 0.7500 0.2578(9) 0.7500 0.090(3) Uiso 1 2 d S U P . .
O23S O 0.6925(4) 0.1231(5) 0.7644(3) 0.082(2) Uiso 1 1 d . U . . .
N31S N 0.9639(5) 0.3582(6) 0.7129(3) 0.074(2) Uiso 1 1 d D U . . .
C32S C 0.9600(6) 0.3034(7) 0.7467(4) 0.076(3) Uiso 1 1 d D U . . .
C33S C 0.9490(10) 0.2372(11) 0.7924(6) 0.147(6) Uiso 1 1 d D U . . .
H33B H 0.8934 0.2272 0.7955 0.221 Uiso 1 1 calc R U . . .
H33C H 0.9726 0.2661 0.8258 0.221 Uiso 1 1 calc R U . . .
H33D H 0.9738 0.1741 0.7861 0.221 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 C26C 1.985(6) . ?
Ir1 C26B 2.002(6) . ?
Ir1 N11B 2.047(5) . ?
Ir1 N11C 2.054(5) . ?
Ir1 N22A 2.127(5) . ?
Ir1 N11A 2.152(5) . ?
Re1 C21D 1.907(6) . ?
Re1 C11D 1.921(7) . ?
Re1 C31D 1.943(7) . ?
Re1 N42A 2.177(5) . ?
Re1 N31A 2.196(5) . ?
Re1 Cl1 2.4770(15) . ?
N11A C16A 1.339(8) . ?
N11A C12A 1.352(7) . ?
C12A C13A 1.391(8) . ?
C12A C23A 1.459(9) . ?
C13A C14A 1.371(10) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.386(10) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.384(9) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
N21A C25A 1.356(8) . ?
N21A N22A 1.363(7) . ?
N21A C26A 1.456(8) . ?
N22A C23A 1.349(7) . ?
C23A C24A 1.400(9) . ?
C24A C25A 1.357(10) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C26A C51A 1.503(9) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
N31A C36A 1.340(8) . ?
N31A C32A 1.363(7) . ?
C32A C33A 1.380(8) . ?
C32A C43A 1.441(9) . ?
C33A C34A 1.378(10) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.373(10) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.389(9) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
N41A C45A 1.343(8) . ?
N41A N42A 1.347(7) . ?
N41A C46A 1.460(8) . ?
N42A C43A 1.354(8) . ?
C43A C44A 1.402(9) . ?
C44A C45A 1.362(10) . ?
C44A H44A 0.9500 . ?
C45A H45A 0.9500 . ?
C46A C54A 1.513(9) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C51A C56A 1.387(9) . ?
C51A C52A 1.400(8) . ?
C52A C53A 1.381(9) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.367(9) . ?
C53A H53A 0.9500 . ?
C54A C55A 1.401(9) . ?
C55A C56A 1.377(9) . ?
C55A H55A 0.9500 . ?
C56A H56A 0.9500 . ?
F22B C22B 1.358(8) . ?
N11B C16B 1.321(8) . ?
N11B C12B 1.363(8) . ?
C12B C13B 1.399(9) . ?
C12B C21B 1.459(9) . ?
C13B C14B 1.382(10) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.382(11) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.390(9) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
F24B C24B 1.357(8) . ?
C21B C22B 1.395(9) . ?
C21B C26B 1.421(9) . ?
C22B C23B 1.390(10) . ?
C23B C24B 1.364(11) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.385(10) . ?
C25B C26B 1.405(8) . ?
C25B H25B 0.9500 . ?
F22C C22C 1.361(7) . ?
N11C C16C 1.356(8) . ?
N11C C12C 1.361(8) . ?
C12C C13C 1.397(9) . ?
C12C C21C 1.456(8) . ?
C13C C14C 1.388(10) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.369(11) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.380(10) . ?
C15C H15C 0.9500 . ?
C16C H16C 0.9500 . ?
F24C C24C 1.359(7) . ?
C21C C22C 1.383(9) . ?
C21C C26C 1.442(8) . ?
C22C C23C 1.381(9) . ?
C23C C24C 1.381(9) . ?
C23C H23C 0.9500 . ?
C24C C25C 1.378(9) . ?
C25C C26C 1.407(8) . ?
C25C H25C 0.9500 . ?
C11D O12D 1.147(8) . ?
C21D O22D 1.161(8) . ?
C31D O32D 1.117(8) . ?
N11S O12S 1.120(16) . ?
N11S O13S 1.213(15) . ?
N11S O13S 1.213(15) 2_556 ?
N21S O23S 1.223(8) 2_656 ?
N21S O23S 1.223(8) . ?
N21S O22S 1.271(14) . ?
N31S C32S 1.132(7) . ?
C32S C33S 1.475(8) . ?
C33S H33B 0.9800 . ?
C33S H33C 0.9800 . ?
C33S H33D 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
C26C Ir1 C26B 86.3(2) . . ?
C26C Ir1 N11B 95.0(2) . . ?
C26B Ir1 N11B 80.2(2) . . ?
C26C Ir1 N11C 80.5(2) . . ?
C26B Ir1 N11C 95.3(2) . . ?
N11B Ir1 N11C 173.89(19) . . ?
C26C Ir1 N22A 169.0(2) . . ?
C26B Ir1 N22A 104.2(2) . . ?
N11B Ir1 N22A 89.94(18) . . ?
N11C Ir1 N22A 95.16(18) . . ?
C26C Ir1 N11A 94.0(2) . . ?
C26B Ir1 N11A 177.2(2) . . ?
N11B Ir1 N11A 97.01(19) . . ?
N11C Ir1 N11A 87.52(19) . . ?
N22A Ir1 N11A 75.65(18) . . ?
C21D Re1 C11D 86.3(3) . . ?
C21D Re1 C31D 89.4(3) . . ?
C11D Re1 C31D 88.8(3) . . ?
C21D Re1 N42A 103.7(3) . . ?
C11D Re1 N42A 170.0(2) . . ?
C31D Re1 N42A 91.8(2) . . ?
C21D Re1 N31A 175.6(2) . . ?
C11D Re1 N31A 96.2(2) . . ?
C31D Re1 N31A 94.3(2) . . ?
N42A Re1 N31A 73.78(18) . . ?
C21D Re1 Cl1 92.4(2) . . ?
C11D Re1 Cl1 95.41(19) . . ?
C31D Re1 Cl1 175.48(18) . . ?
N42A Re1 Cl1 83.71(13) . . ?
N31A Re1 Cl1 83.78(12) . . ?
C16A N11A C12A 118.4(5) . . ?
C16A N11A Ir1 125.2(4) . . ?
C12A N11A Ir1 116.4(4) . . ?
N11A C12A C13A 121.6(6) . . ?
N11A C12A C23A 115.0(5) . . ?
C13A C12A C23A 123.4(6) . . ?
C14A C13A C12A 119.5(6) . . ?
C14A C13A H13A 120.3 . . ?
C12A C13A H13A 120.3 . . ?
C13A C14A C15A 119.1(6) . . ?
C13A C14A H14A 120.4 . . ?
C15A C14A H14A 120.4 . . ?
C16A C15A C14A 118.7(7) . . ?
C16A C15A H15A 120.7 . . ?
C14A C15A H15A 120.7 . . ?
N11A C16A C15A 122.8(6) . . ?
N11A C16A H16A 118.6 . . ?
C15A C16A H16A 118.6 . . ?
C25A N21A N22A 111.4(5) . . ?
C25A N21A C26A 127.0(6) . . ?
N22A N21A C26A 121.0(5) . . ?
C23A N22A N21A 104.2(5) . . ?
C23A N22A Ir1 116.8(4) . . ?
N21A N22A Ir1 138.9(4) . . ?
N22A C23A C24A 111.4(6) . . ?
N22A C23A C12A 116.1(5) . . ?
C24A C23A C12A 132.5(6) . . ?
C25A C24A C23A 105.1(5) . . ?
C25A C24A H24A 127.4 . . ?
C23A C24A H24A 127.4 . . ?
N21A C25A C24A 107.9(6) . . ?
N21A C25A H25A 126.0 . . ?
C24A C25A H25A 126.0 . . ?
N21A C26A C51A 112.1(5) . . ?
N21A C26A H26A 109.2 . . ?
C51A C26A H26A 109.2 . . ?
N21A C26A H26B 109.2 . . ?
C51A C26A H26B 109.2 . . ?
H26A C26A H26B 107.9 . . ?
C36A N31A C32A 117.4(5) . . ?
C36A N31A Re1 125.2(4) . . ?
C32A N31A Re1 117.4(4) . . ?
N31A C32A C33A 122.0(6) . . ?
N31A C32A C43A 114.6(5) . . ?
C33A C32A C43A 123.3(5) . . ?
C34A C33A C32A 119.3(6) . . ?
C34A C33A H33A 120.4 . . ?
C32A C33A H33A 120.4 . . ?
C35A C34A C33A 119.6(6) . . ?
C35A C34A H34A 120.2 . . ?
C33A C34A H34A 120.2 . . ?
C34A C35A C36A 118.2(6) . . ?
C34A C35A H35A 120.9 . . ?
C36A C35A H35A 120.9 . . ?
N31A C36A C35A 123.4(6) . . ?
N31A C36A H36A 118.3 . . ?
C35A C36A H36A 118.3 . . ?
C45A N41A N42A 110.1(5) . . ?
C45A N41A C46A 129.3(6) . . ?
N42A N41A C46A 120.7(5) . . ?
N41A N42A C43A 106.2(5) . . ?
N41A N42A Re1 136.9(4) . . ?
C43A N42A Re1 116.9(4) . . ?
N42A C43A C44A 109.9(6) . . ?
N42A C43A C32A 117.1(5) . . ?
C44A C43A C32A 132.9(6) . . ?
C45A C44A C43A 104.4(6) . . ?
C45A C44A H44A 127.8 . . ?
C43A C44A H44A 127.8 . . ?
N41A C45A C44A 109.4(6) . . ?
N41A C45A H45A 125.3 . . ?
C44A C45A H45A 125.3 . . ?
N41A C46A C54A 113.3(5) . . ?
N41A C46A H46A 108.9 . . ?
C54A C46A H46A 108.9 . . ?
N41A C46A H46B 108.9 . . ?
C54A C46A H46B 108.9 . . ?
H46A C46A H46B 107.7 . . ?
C56A C51A C52A 118.1(6) . . ?
C56A C51A C26A 123.1(6) . . ?
C52A C51A C26A 118.8(6) . . ?
C53A C52A C51A 120.4(6) . . ?
C53A C52A H52A 119.8 . . ?
C51A C52A H52A 119.8 . . ?
C54A C53A C52A 121.5(6) . . ?
C54A C53A H53A 119.3 . . ?
C52A C53A H53A 119.3 . . ?
C53A C54A C55A 118.4(6) . . ?
C53A C54A C46A 123.4(6) . . ?
C55A C54A C46A 118.1(6) . . ?
C56A C55A C54A 120.7(6) . . ?
C56A C55A H55A 119.7 . . ?
C54A C55A H55A 119.7 . . ?
C55A C56A C51A 120.9(6) . . ?
C55A C56A H56A 119.6 . . ?
C51A C56A H56A 119.6 . . ?
C16B N11B C12B 119.3(5) . . ?
C16B N11B Ir1 124.1(4) . . ?
C12B N11B Ir1 116.6(4) . . ?
N11B C12B C13B 119.4(6) . . ?
N11B C12B C21B 112.7(5) . . ?
C13B C12B C21B 127.8(6) . . ?
C14B C13B C12B 120.9(6) . . ?
C14B C13B H13B 119.6 . . ?
C12B C13B H13B 119.6 . . ?
C13B C14B C15B 118.5(6) . . ?
C13B C14B H14B 120.8 . . ?
C15B C14B H14B 120.8 . . ?
C14B C15B C16B 118.2(7) . . ?
C14B C15B H15B 120.9 . . ?
C16B C15B H15B 120.9 . . ?
N11B C16B C15B 123.6(6) . . ?
N11B C16B H16B 118.2 . . ?
C15B C16B H16B 118.2 . . ?
C22B C21B C26B 118.8(6) . . ?
C22B C21B C12B 125.1(6) . . ?
C26B C21B C12B 115.9(5) . . ?
F22B C22B C23B 116.7(6) . . ?
F22B C22B C21B 120.6(7) . . ?
C23B C22B C21B 122.8(7) . . ?
C24B C23B C22B 116.7(6) . . ?
C24B C23B H23B 121.6 . . ?
C22B C23B H23B 121.6 . . ?
F24B C24B C23B 118.1(6) . . ?
F24B C24B C25B 118.0(7) . . ?
C23B C24B C25B 123.9(7) . . ?
C24B C25B C26B 119.3(7) . . ?
C24B C25B H25B 120.4 . . ?
C26B C25B H25B 120.4 . . ?
C25B C26B C21B 118.4(6) . . ?
C25B C26B Ir1 127.6(5) . . ?
C21B C26B Ir1 113.9(4) . . ?
C16C N11C C12C 120.7(5) . . ?
C16C N11C Ir1 123.2(4) . . ?
C12C N11C Ir1 116.1(4) . . ?
N11C C12C C13C 119.1(6) . . ?
N11C C12C C21C 114.0(5) . . ?
C13C C12C C21C 126.8(6) . . ?
C14C C13C C12C 119.9(7) . . ?
C14C C13C H13C 120.0 . . ?
C12C C13C H13C 120.0 . . ?
C15C C14C C13C 119.7(7) . . ?
C15C C14C H14C 120.2 . . ?
C13C C14C H14C 120.2 . . ?
C14C C15C C16C 119.4(6) . . ?
C14C C15C H15C 120.3 . . ?
C16C C15C H15C 120.3 . . ?
N11C C16C C15C 121.1(6) . . ?
N11C C16C H16C 119.5 . . ?
C15C C16C H16C 119.5 . . ?
C22C C21C C26C 119.2(5) . . ?
C22C C21C C12C 126.2(6) . . ?
C26C C21C C12C 114.6(5) . . ?
F22C C22C C23C 116.0(6) . . ?
F22C C22C C21C 120.2(5) . . ?
C23C C22C C21C 123.8(6) . . ?
C24C C23C C22C 116.0(6) . . ?
C24C C23C H23C 122.0 . . ?
C22C C23C H23C 122.0 . . ?
F24C C24C C25C 118.7(5) . . ?
F24C C24C C23C 117.6(5) . . ?
C25C C24C C23C 123.8(5) . . ?
C24C C25C C26C 120.3(6) . . ?
C24C C25C H25C 119.9 . . ?
C26C C25C H25C 119.9 . . ?
C25C C26C C21C 117.0(5) . . ?
C25C C26C Ir1 128.2(5) . . ?
C21C C26C Ir1 114.7(4) . . ?
O12D C11D Re1 177.8(6) . . ?
O22D C21D Re1 178.0(6) . . ?
O32D C31D Re1 175.2(6) . . ?
O12S N11S O13S 129.3(9) . . ?
O12S N11S O13S 129.3(9) . 2_556 ?
O13S N11S O13S 101.4(19) . 2_556 ?
O23S N21S O23S 124.4(12) 2_656 . ?
O23S N21S O22S 117.8(6) 2_656 . ?
O23S N21S O22S 117.8(6) . . ?
N31S C32S C33S 174.9(14) . . ?
C32S C33S H33B 109.5 . . ?
C32S C33S H33C 109.5 . . ?
H33B C33S H33C 109.5 . . ?
C32S C33S H33D 109.5 . . ?
H33B C33S H33D 109.5 . . ?
H33C C33S H33D 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
C16A N11A C12A C13A 0.6(8) . . . . ?
Ir1 N11A C12A C13A -176.6(4) . . . . ?
C16A N11A C12A C23A 179.9(5) . . . . ?
Ir1 N11A C12A C23A 2.6(6) . . . . ?
N11A C12A C13A C14A -0.1(9) . . . . ?
C23A C12A C13A C14A -179.3(6) . . . . ?
C12A C13A C14A C15A -0.1(10) . . . . ?
C13A C14A C15A C16A -0.2(11) . . . . ?
C12A N11A C16A C15A -0.9(9) . . . . ?
Ir1 N11A C16A C15A 176.0(5) . . . . ?
C14A C15A C16A N11A 0.8(11) . . . . ?
C25A N21A N22A C23A -1.5(6) . . . . ?
C26A N21A N22A C23A -173.2(5) . . . . ?
C25A N21A N22A Ir1 -175.9(4) . . . . ?
C26A N21A N22A Ir1 12.4(9) . . . . ?
N21A N22A C23A C24A 1.4(6) . . . . ?
Ir1 N22A C23A C24A 177.2(4) . . . . ?
N21A N22A C23A C12A -177.1(5) . . . . ?
Ir1 N22A C23A C12A -1.2(6) . . . . ?
N11A C12A C23A N22A -0.9(7) . . . . ?
C13A C12A C23A N22A 178.3(5) . . . . ?
N11A C12A C23A C24A -179.0(6) . . . . ?
C13A C12A C23A C24A 0.2(10) . . . . ?
N22A C23A C24A C25A -0.7(7) . . . . ?
C12A C23A C24A C25A 177.4(6) . . . . ?
N22A N21A C25A C24A 1.1(7) . . . . ?
C26A N21A C25A C24A 172.2(6) . . . . ?
C23A C24A C25A N21A -0.2(7) . . . . ?
C25A N21A C26A C51A -92.4(7) . . . . ?
N22A N21A C26A C51A 78.0(7) . . . . ?
C36A N31A C32A C33A 1.2(8) . . . . ?
Re1 N31A C32A C33A 179.1(4) . . . . ?
C36A N31A C32A C43A -175.2(5) . . . . ?
Re1 N31A C32A C43A 2.7(6) . . . . ?
N31A C32A C33A C34A -1.0(9) . . . . ?
C43A C32A C33A C34A 175.1(5) . . . . ?
C32A C33A C34A C35A 0.1(9) . . . . ?
C33A C34A C35A C36A 0.5(10) . . . . ?
C32A N31A C36A C35A -0.6(9) . . . . ?
Re1 N31A C36A C35A -178.2(5) . . . . ?
C34A C35A C36A N31A -0.3(10) . . . . ?
C45A N41A N42A C43A 1.1(7) . . . . ?
C46A N41A N42A C43A -179.3(5) . . . . ?
C45A N41A N42A Re1 -177.6(5) . . . . ?
C46A N41A N42A Re1 2.0(9) . . . . ?
N41A N42A C43A C44A -1.1(6) . . . . ?
Re1 N42A C43A C44A 177.9(4) . . . . ?
N41A N42A C43A C32A 175.3(5) . . . . ?
Re1 N42A C43A C32A -5.7(6) . . . . ?
N31A C32A C43A N42A 2.0(7) . . . . ?
C33A C32A C43A N42A -174.4(5) . . . . ?
N31A C32A C43A C44A 177.3(6) . . . . ?
C33A C32A C43A C44A 1.0(10) . . . . ?
N42A C43A C44A C45A 0.7(7) . . . . ?
C32A C43A C44A C45A -174.9(6) . . . . ?
N42A N41A C45A C44A -0.7(8) . . . . ?
C46A N41A C45A C44A 179.8(6) . . . . ?
C43A C44A C45A N41A 0.0(8) . . . . ?
C45A N41A C46A C54A 100.1(8) . . . . ?
N42A N41A C46A C54A -79.5(7) . . . . ?
N21A C26A C51A C56A 15.8(9) . . . . ?
N21A C26A C51A C52A -165.7(5) . . . . ?
C56A C51A C52A C53A -1.8(9) . . . . ?
C26A C51A C52A C53A 179.7(6) . . . . ?
C51A C52A C53A C54A 0.9(10) . . . . ?
C52A C53A C54A C55A 0.7(10) . . . . ?
C52A C53A C54A C46A -176.8(6) . . . . ?
N41A C46A C54A C53A -13.5(9) . . . . ?
N41A C46A C54A C55A 168.9(6) . . . . ?
C53A C54A C55A C56A -1.4(10) . . . . ?
C46A C54A C55A C56A 176.3(6) . . . . ?
C54A C55A C56A C51A 0.5(10) . . . . ?
C52A C51A C56A C55A 1.1(10) . . . . ?
C26A C51A C56A C55A 179.6(6) . . . . ?
C16B N11B C12B C13B -3.0(9) . . . . ?
Ir1 N11B C12B C13B 177.8(5) . . . . ?
C16B N11B C12B C21B 175.4(5) . . . . ?
Ir1 N11B C12B C21B -3.8(7) . . . . ?
N11B C12B C13B C14B 2.0(9) . . . . ?
C21B C12B C13B C14B -176.1(6) . . . . ?
C12B C13B C14B C15B 0.7(10) . . . . ?
C13B C14B C15B C16B -2.4(10) . . . . ?
C12B N11B C16B C15B 1.3(9) . . . . ?
Ir1 N11B C16B C15B -179.6(5) . . . . ?
C14B C15B C16B N11B 1.4(10) . . . . ?
N11B C12B C21B C22B -179.0(6) . . . . ?
C13B C12B C21B C22B -0.8(10) . . . . ?
N11B C12B C21B C26B -2.4(8) . . . . ?
C13B C12B C21B C26B 175.8(6) . . . . ?
C26B C21B C22B F22B 178.2(6) . . . . ?
C12B C21B C22B F22B -5.4(10) . . . . ?
C26B C21B C22B C23B -1.3(10) . . . . ?
C12B C21B C22B C23B 175.1(6) . . . . ?
F22B C22B C23B C24B 179.6(6) . . . . ?
C21B C22B C23B C24B -0.8(11) . . . . ?
C22B C23B C24B F24B -179.0(6) . . . . ?
C22B C23B C24B C25B 2.5(11) . . . . ?
F24B C24B C25B C26B 179.6(6) . . . . ?
C23B C24B C25B C26B -1.9(11) . . . . ?
C24B C25B C26B C21B -0.4(9) . . . . ?
C24B C25B C26B Ir1 176.8(5) . . . . ?
C22B C21B C26B C25B 1.9(9) . . . . ?
C12B C21B C26B C25B -174.8(6) . . . . ?
C22B C21B C26B Ir1 -175.7(5) . . . . ?
C12B C21B C26B Ir1 7.6(7) . . . . ?
C16C N11C C12C C13C -1.5(9) . . . . ?
Ir1 N11C C12C C13C 178.4(5) . . . . ?
C16C N11C C12C C21C -179.8(6) . . . . ?
Ir1 N11C C12C C21C 0.0(7) . . . . ?
N11C C12C C13C C14C 0.3(10) . . . . ?
C21C C12C C13C C14C 178.4(7) . . . . ?
C12C C13C C14C C15C 1.3(12) . . . . ?
C13C C14C C15C C16C -1.7(12) . . . . ?
C12C N11C C16C C15C 1.0(10) . . . . ?
Ir1 N11C C16C C15C -178.8(5) . . . . ?
C14C C15C C16C N11C 0.6(11) . . . . ?
N11C C12C C21C C22C -177.4(6) . . . . ?
C13C C12C C21C C22C 4.4(11) . . . . ?
N11C C12C C21C C26C 1.9(8) . . . . ?
C13C C12C C21C C26C -176.3(6) . . . . ?
C26C C21C C22C F22C 179.4(5) . . . . ?
C12C C21C C22C F22C -1.3(10) . . . . ?
C26C C21C C22C C23C 0.2(10) . . . . ?
C12C C21C C22C C23C 179.4(6) . . . . ?
F22C C22C C23C C24C -179.2(5) . . . . ?
C21C C22C C23C C24C 0.0(10) . . . . ?
C22C C23C C24C F24C 179.6(5) . . . . ?
C22C C23C C24C C25C -0.2(9) . . . . ?
F24C C24C C25C C26C -179.6(5) . . . . ?
C23C C24C C25C C26C 0.2(10) . . . . ?
C24C C25C C26C C21C 0.0(8) . . . . ?
C24C C25C C26C Ir1 -175.9(4) . . . . ?
C22C C21C C26C C25C -0.2(8) . . . . ?
C12C C21C C26C C25C -179.6(5) . . . . ?
C22C C21C C26C Ir1 176.3(5) . . . . ?
C12C C21C C26C Ir1 -3.1(7) . . . . ?

_refine_diff_density_max         3.473
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.162

_shelxl_version_number           2013-4



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'MeCN, ether'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_p-1_sqd
_database_code_depnum_ccdc_archive 'CCDC 1476474'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51 H35 Cl F10 Ir N9 O3 P Re'
_chemical_formula_weight         1456.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   12.999(3)
_cell_length_b                   14.835(3)
_cell_length_c                   16.683(3)
_cell_angle_alpha                70.940(9)
_cell_angle_beta                 74.193(8)
_cell_angle_gamma                75.254(8)
_cell_volume                     2877.0(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9761
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_F_000             1404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    4.566
_shelx_estimated_absorpt_T_min   0.361
_shelx_estimated_absorpt_T_max   0.372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5677
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            48371
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.320
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13119
_reflns_number_gt                11757
_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-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0469P)²+6.4785P] 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         13119
_refine_ls_number_parameters     750
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0856
_refine_ls_wR_factor_gt          0.0841
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.121
_refine_ls_shift/su_max          0.002
_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
Re2 Re 1.25397(2) 0.18423(2) 0.38265(2) 0.01882(5) Uani 1 1 d . . . . .
Ir1 Ir 0.64740(2) 0.51515(2) 0.20830(2) 0.01995(5) Uani 1 1 d . . . . .
Cl1 Cl 1.28238(8) 0.01719(8) 0.36974(7) 0.0315(2) Uani 1 1 d . . . . .
N11A N 0.6588(3) 0.6445(2) 0.1000(2) 0.0249(7) Uani 1 1 d . . . . .
C12A C 0.7602(3) 0.6597(3) 0.0572(3) 0.0258(8) Uani 1 1 d . . . . .
C13A C 0.7777(4) 0.7376(3) -0.0155(3) 0.0341(10) Uani 1 1 d . . . . .
H13A H 0.8496 0.7460 -0.0454 0.041 Uiso 1 1 calc R U . . .
C14A C 0.6889(4) 0.8030(4) -0.0439(3) 0.0384(11) Uani 1 1 d . . . . .
H14A H 0.6992 0.8567 -0.0936 0.046 Uiso 1 1 calc R U . . .
C15A C 0.5856(4) 0.7890(3) 0.0011(3) 0.0372(10) Uani 1 1 d . . . . .
H15A H 0.5237 0.8334 -0.0167 0.045 Uiso 1 1 calc R U . . .
C16A C 0.5735(3) 0.7095(3) 0.0724(3) 0.0288(9) Uani 1 1 d . . . . .
H16A H 0.5021 0.7003 0.1033 0.035 Uiso 1 1 calc R U . . .
N21A N 0.9145(3) 0.4545(3) 0.1780(2) 0.0251(7) Uani 1 1 d . . . . .
N22A N 0.8203(3) 0.5133(2) 0.1608(2) 0.0215(6) Uani 1 1 d . . . . .
C23A C 0.8488(3) 0.5880(3) 0.0923(3) 0.0255(8) Uani 1 1 d . . . . .
C24A C 0.9620(4) 0.5780(3) 0.0672(3) 0.0327(9) Uani 1 1 d . . . . .
H24A H 1.0030 0.6208 0.0215 0.039 Uiso 1 1 calc R U . . .
C25A C 1.0008(4) 0.4925(3) 0.1233(3) 0.0321(9) Uani 1 1 d . . . . .
H25A H 1.0752 0.4649 0.1237 0.039 Uiso 1 1 calc R U . . .
C26A C 0.9169(3) 0.3693(3) 0.2519(3) 0.0250(8) Uani 1 1 d . . . . .
H26A H 0.9809 0.3200 0.2377 0.030 Uiso 1 1 calc R U . . .
H26B H 0.8510 0.3416 0.2630 0.030 Uiso 1 1 calc R U . . .
N31A N 1.3060(2) 0.1124(2) 0.5068(2) 0.0205(6) Uani 1 1 d . . . . .
C32A C 1.2302(3) 0.0763(3) 0.5764(3) 0.0212(7) Uani 1 1 d . . . . .
C33A C 1.2526(3) 0.0327(3) 0.6586(3) 0.0257(8) Uani 1 1 d . . . . .
H33A H 1.1972 0.0101 0.7064 0.031 Uiso 1 1 calc R U . . .
C34A C 1.3573(4) 0.0228(3) 0.6696(3) 0.0293(9) Uani 1 1 d . . . . .
H34A H 1.3749 -0.0073 0.7252 0.035 Uiso 1 1 calc R U . . .
C35A C 1.4358(3) 0.0573(3) 0.5990(3) 0.0283(9) Uani 1 1 d . . . . .
H35A H 1.5082 0.0502 0.6050 0.034 Uiso 1 1 calc R U . . .
C36A C 1.4073(3) 0.1023(3) 0.5191(3) 0.0237(8) Uani 1 1 d . . . . .
H36A H 1.4612 0.1271 0.4710 0.028 Uiso 1 1 calc R U . . .
N41A N 1.0062(2) 0.1427(2) 0.4749(2) 0.0225(7) Uani 1 1 d . . . . .
N42A N 1.1098(2) 0.1426(2) 0.4773(2) 0.0204(6) Uani 1 1 d . . . . .
C43A C 1.1230(3) 0.0879(3) 0.5573(2) 0.0215(7) Uani 1 1 d . . . . .
C44A C 1.0285(3) 0.0532(3) 0.6057(3) 0.0268(8) Uani 1 1 d . . . . .
H44A H 1.0167 0.0130 0.6637 0.032 Uiso 1 1 calc R U . . .
C45A C 0.9563(3) 0.0897(3) 0.5516(3) 0.0264(8) Uani 1 1 d . . . . .
H45A H 0.8835 0.0795 0.5655 0.032 Uiso 1 1 calc R U . . .
C46A C 0.9564(3) 0.2099(3) 0.4044(3) 0.0220(7) Uani 1 1 d . . . . .
H46A H 0.8860 0.1929 0.4082 0.026 Uiso 1 1 calc R U . . .
H46B H 1.0041 0.2035 0.3483 0.026 Uiso 1 1 calc R U . . .
C51A C 0.9220(3) 0.3907(3) 0.3332(3) 0.0217(7) Uani 1 1 d . . . . .
C52A C 0.9376(3) 0.3142(3) 0.4073(3) 0.0216(7) Uani 1 1 d . . . . .
C53A C 0.9344(3) 0.3342(3) 0.4840(3) 0.0254(8) Uani 1 1 d . . . . .
H53A H 0.9435 0.2824 0.5346 0.030 Uiso 1 1 calc R U . . .
C54A C 0.9179(3) 0.4299(3) 0.4868(3) 0.0302(9) Uani 1 1 d . . . . .
H54A H 0.9144 0.4431 0.5396 0.036 Uiso 1 1 calc R U . . .
C55A C 0.9066(3) 0.5051(3) 0.4130(3) 0.0304(9) Uani 1 1 d . . . . .
H55A H 0.8972 0.5702 0.4146 0.036 Uiso 1 1 calc R U . . .
C56A C 0.9090(3) 0.4858(3) 0.3360(3) 0.0275(8) Uani 1 1 d . . . . .
H56A H 0.9017 0.5379 0.2852 0.033 Uiso 1 1 calc R U . . .
N11B N 0.6375(3) 0.4414(3) 0.1270(2) 0.0272(7) Uani 1 1 d . . . . .
C12B C 0.5358(4) 0.4346(3) 0.1247(3) 0.0305(9) Uani 1 1 d . . . . .
C13B C 0.5243(5) 0.3809(4) 0.0737(3) 0.0426(12) Uani 1 1 d . . . . .
H13B H 0.4538 0.3755 0.0719 0.051 Uiso 1 1 calc R U . . .
C14B C 0.6149(5) 0.3356(4) 0.0260(4) 0.0508(14) Uani 1 1 d . . . . .
H14B H 0.6068 0.2991 -0.0086 0.061 Uiso 1 1 calc R U . . .
C15B C 0.7162(5) 0.3436(4) 0.0289(3) 0.0465(13) Uani 1 1 d . . . . .
H15B H 0.7794 0.3131 -0.0036 0.056 Uiso 1 1 calc R U . . .
C16B C 0.7246(4) 0.3970(4) 0.0802(3) 0.0361(10) Uani 1 1 d . . . . .
H16B H 0.7949 0.4025 0.0824 0.043 Uiso 1 1 calc R U . . .
C21B C 0.4492(4) 0.4870(3) 0.1787(3) 0.0314(9) Uani 1 1 d . . . . .
C22B C 0.3380(4) 0.4997(4) 0.1840(3) 0.0418(12) Uani 1 1 d . . . . .
C23B C 0.2607(4) 0.5547(4) 0.2315(3) 0.0457(13) Uani 1 1 d . . . . .
H23B H 0.1854 0.5624 0.2334 0.055 Uiso 1 1 calc R U . . .
C24B C 0.2985(4) 0.5986(4) 0.2769(3) 0.0436(12) Uani 1 1 d . . . . .
C25B C 0.4075(4) 0.5878(4) 0.2769(3) 0.0348(10) Uani 1 1 d . . . . .
H25B H 0.4294 0.6179 0.3103 0.042 Uiso 1 1 calc R U . . .
C26B C 0.4848(3) 0.5319(3) 0.2274(3) 0.0288(9) Uani 1 1 d . . . . .
N11C N 0.6451(3) 0.5799(2) 0.3005(2) 0.0243(7) Uani 1 1 d . . . . .
C12C C 0.6371(3) 0.5221(3) 0.3839(2) 0.0214(7) Uani 1 1 d . . . . .
C13C C 0.6301(3) 0.5619(3) 0.4511(3) 0.0291(9) Uani 1 1 d . . . . .
H13C H 0.6227 0.5226 0.5094 0.035 Uiso 1 1 calc R U . . .
C14C C 0.6343(4) 0.6590(4) 0.4316(3) 0.0372(11) Uani 1 1 d . . . . .
H14C H 0.6294 0.6869 0.4766 0.045 Uiso 1 1 calc R U . . .
C15C C 0.6455(5) 0.7158(4) 0.3462(3) 0.0438(12) Uani 1 1 d . . . . .
H15C H 0.6500 0.7823 0.3319 0.053 Uiso 1 1 calc R U . . .
C16C C 0.6499(4) 0.6738(3) 0.2826(3) 0.0363(10) Uani 1 1 d . . . . .
H16C H 0.6566 0.7127 0.2242 0.044 Uiso 1 1 calc R U . . .
C21C C 0.6387(3) 0.4204(3) 0.3921(2) 0.0203(7) Uani 1 1 d . . . . .
C22C C 0.6404(3) 0.3440(3) 0.4683(3) 0.0258(8) Uani 1 1 d . . . . .
C23C C 0.6448(3) 0.2500(3) 0.4713(3) 0.0279(9) Uani 1 1 d . . . . .
H23C H 0.6460 0.1992 0.5237 0.033 Uiso 1 1 calc R U . . .
C24C C 0.6473(3) 0.2328(3) 0.3946(3) 0.0284(9) Uani 1 1 d . . . . .
C25C C 0.6465(3) 0.3034(3) 0.3165(3) 0.0255(8) Uani 1 1 d . . . . .
H25C H 0.6480 0.2871 0.2656 0.031 Uiso 1 1 calc R U . . .
C26C C 0.6434(3) 0.3997(3) 0.3136(3) 0.0215(7) Uani 1 1 d . . . . .
F24C F 0.6505(2) 0.13986(18) 0.39670(19) 0.0380(6) Uani 1 1 d . . . . .
F22C F 0.6383(2) 0.3617(2) 0.54344(16) 0.0371(6) Uani 1 1 d . . . . .
F24B F 0.2244(2) 0.6551(3) 0.3230(2) 0.0635(10) Uani 1 1 d . . . . .
F22B F 0.3013(3) 0.4567(3) 0.1394(2) 0.0584(9) Uani 1 1 d . . . . .
C11D C 1.2287(3) 0.3116(3) 0.4024(3) 0.0282(9) Uani 1 1 d . . . . .
O12D O 1.2158(3) 0.3837(3) 0.4107(2) 0.0457(8) Uani 1 1 d . . . . .
C21D C 1.3954(3) 0.2012(3) 0.3104(3) 0.0266(8) Uani 1 1 d . . . . .
O22D O 1.4789(3) 0.2090(3) 0.2661(2) 0.0417(8) Uani 1 1 d . . . . .
C31D C 1.2014(3) 0.2446(3) 0.2777(3) 0.0269(8) Uani 1 1 d . . . . .
O32D O 1.1740(3) 0.2831(3) 0.2128(2) 0.0410(8) Uani 1 1 d . . . . .
P1 P 0.95059(9) 0.14304(8) 0.14787(7) 0.0283(2) Uani 1 1 d D . . . .
F11 F 0.9489(3) 0.2573(2) 0.1095(2) 0.0545(8) Uani 1 1 d D . . . .
F12 F 0.9533(3) 0.0277(2) 0.1806(2) 0.0618(9) Uani 1 1 d D . . . .
F13 F 0.8432(7) 0.1511(7) 0.1209(7) 0.103(3) Uani 0.631(9) 1 d D U P A 1
F14 F 0.8850(7) 0.1528(5) 0.2413(4) 0.075(2) Uani 0.631(9) 1 d D U P A 1
F15 F 1.0589(6) 0.1329(5) 0.1785(6) 0.085(3) Uani 0.631(9) 1 d D U P A 1
F16 F 1.0181(9) 0.1340(6) 0.0560(4) 0.106(4) Uani 0.631(9) 1 d D U P A 1
F13' F 1.0771(6) 0.1133(9) 0.1116(11) 0.091(5) Uani 0.369(9) 1 d D U P A 2
F14' F 0.9312(15) 0.1423(11) 0.0555(7) 0.101(5) Uani 0.369(9) 1 d D U P A 2
F15' F 0.9688(15) 0.1370(8) 0.2353(6) 0.085(4) Uani 0.369(9) 1 d D U P A 2
F16' F 0.8238(6) 0.1660(9) 0.1771(10) 0.092(5) Uani 0.369(9) 1 d D U P A 2
N11S N 0.3144(5) 0.8213(5) 0.1005(5) 0.093(2) Uani 1 1 d D U . . .
C12S C 0.2668(10) 0.8524(10) 0.1599(8) 0.082(3) Uani 0.595(11) 1 d D U P B 1
C13S C 0.2056(12) 0.8905(11) 0.2327(9) 0.099(5) Uani 0.595(11) 1 d D U P B 1
H13D H 0.1858 0.9613 0.2122 0.148 Uiso 0.595(11) 1 calc R U P B 1
H13E H 0.2504 0.8734 0.2760 0.148 Uiso 0.595(11) 1 calc R U P B 1
H13F H 0.1395 0.8626 0.2589 0.148 Uiso 0.595(11) 1 calc R U P B 1
C12' C 0.2258(8) 0.8565(16) 0.0930(16) 0.102(4) Uani 0.405(11) 1 d D U P B 2
C13' C 0.1085(9) 0.891(3) 0.100(3) 0.177(12) Uani 0.405(11) 1 d D U P B 2
H13G H 0.0696 0.8400 0.1412 0.266 Uiso 0.405(11) 1 calc R U P B 2
H13H H 0.0906 0.9063 0.0431 0.266 Uiso 0.405(11) 1 calc R U P B 2
H13I H 0.0867 0.9490 0.1207 0.266 Uiso 0.405(11) 1 calc R 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
Re2 C31D 1.910(4) . ?
Re2 C21D 1.930(4) . ?
Re2 C11D 1.954(5) . ?
Re2 N42A 2.174(3) . ?
Re2 N31A 2.199(3) . ?
Re2 Cl1 2.4824(12) . ?
Ir1 C26B 2.012(4) . ?
Ir1 C26C 2.013(4) . ?
Ir1 N11B 2.047(3) . ?
Ir1 N11C 2.053(3) . ?
Ir1 N22A 2.166(3) . ?
Ir1 N11A 2.168(3) . ?
N11A C16A 1.348(5) . ?
N11A C12A 1.354(5) . ?
C12A C13A 1.388(6) . ?
C12A C23A 1.463(6) . ?
C13A C14A 1.388(7) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.379(7) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.381(6) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
N21A N22A 1.351(4) . ?
N21A C25A 1.355(6) . ?
N21A C26A 1.449(5) . ?
N22A C23A 1.351(5) . ?
C23A C24A 1.398(6) . ?
C24A C25A 1.377(6) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C26A C51A 1.512(6) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
N31A C36A 1.351(5) . ?
N31A C32A 1.359(5) . ?
C32A C33A 1.386(6) . ?
C32A C43A 1.469(5) . ?
C33A C34A 1.388(6) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.382(7) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.386(6) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
N41A C45A 1.352(5) . ?
N41A N42A 1.357(4) . ?
N41A C46A 1.455(5) . ?
N42A C43A 1.348(5) . ?
C43A C44A 1.392(5) . ?
C44A C45A 1.370(6) . ?
C44A H44A 0.9500 . ?
C45A H45A 0.9500 . ?
C46A C52A 1.518(5) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C51A C56A 1.393(6) . ?
C51A C52A 1.400(6) . ?
C52A C53A 1.393(6) . ?
C53A C54A 1.395(6) . ?
C53A H53A 0.9500 . ?
C54A C55A 1.379(7) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.395(6) . ?
C55A H55A 0.9500 . ?
C56A H56A 0.9500 . ?
N11B C16B 1.341(6) . ?
N11B C12B 1.363(6) . ?
C12B C13B 1.398(6) . ?
C12B C21B 1.464(7) . ?
C13B C14B 1.381(8) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.367(8) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.382(6) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C21B C22B 1.392(6) . ?
C21B C26B 1.425(6) . ?
C22B F22B 1.359(6) . ?
C22B C23B 1.369(8) . ?
C23B C24B 1.387(8) . ?
C23B H23B 0.9500 . ?
C24B F24B 1.352(6) . ?
C24B C25B 1.385(7) . ?
C25B C26B 1.396(6) . ?
C25B H25B 0.9500 . ?
N11C C16C 1.341(5) . ?
N11C C12C 1.367(5) . ?
C12C C13C 1.402(5) . ?
C12C C21C 1.465(5) . ?
C13C C14C 1.382(7) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.387(7) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.378(6) . ?
C15C H15C 0.9500 . ?
C16C H16C 0.9500 . ?
C21C C22C 1.401(6) . ?
C21C C26C 1.422(5) . ?
C22C F22C 1.355(5) . ?
C22C C23C 1.366(6) . ?
C23C C24C 1.375(6) . ?
C23C H23C 0.9500 . ?
C24C F24C 1.357(5) . ?
C24C C25C 1.380(6) . ?
C25C C26C 1.405(5) . ?
C25C H25C 0.9500 . ?
C11D O12D 1.088(6) . ?
C21D O22D 1.144(5) . ?
C31D O32D 1.153(5) . ?
P1 F15' 1.512(7) . ?
P1 F13 1.546(6) . ?
P1 F16' 1.567(7) . ?
P1 F16 1.575(5) . ?
P1 F15 1.582(5) . ?
P1 F13' 1.590(7) . ?
P1 F14 1.593(5) . ?
P1 F11 1.601(3) . ?
P1 F12 1.612(3) . ?
P1 F14' 1.631(8) . ?
N11S C12' 1.159(5) . ?
N11S C12S 1.182(7) . ?
C12S C13S 1.456(8) . ?
C13S H13D 0.9800 . ?
C13S H13E 0.9800 . ?
C13S H13F 0.9800 . ?
C12' C13' 1.465(5) . ?
C13' H13G 0.9800 . ?
C13' H13H 0.9800 . ?
C13' H13I 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
C31D Re2 C21D 85.27(17) . . ?
C31D Re2 C11D 89.27(18) . . ?
C21D Re2 C11D 91.63(17) . . ?
C31D Re2 N42A 103.09(14) . . ?
C21D Re2 N42A 170.08(15) . . ?
C11D Re2 N42A 93.79(15) . . ?
C31D Re2 N31A 176.92(14) . . ?
C21D Re2 N31A 97.73(15) . . ?
C11D Re2 N31A 91.33(15) . . ?
N42A Re2 N31A 73.86(12) . . ?
C31D Re2 Cl1 94.39(14) . . ?
C21D Re2 Cl1 91.10(13) . . ?
C11D Re2 Cl1 175.61(13) . . ?
N42A Re2 Cl1 83.03(9) . . ?
N31A Re2 Cl1 84.89(9) . . ?
C26B Ir1 C26C 88.45(16) . . ?
C26B Ir1 N11B 80.30(16) . . ?
C26C Ir1 N11B 94.81(15) . . ?
C26B Ir1 N11C 95.40(16) . . ?
C26C Ir1 N11C 80.03(15) . . ?
N11B Ir1 N11C 173.43(14) . . ?
C26B Ir1 N22A 168.35(15) . . ?
C26C Ir1 N22A 102.26(14) . . ?
N11B Ir1 N22A 94.09(13) . . ?
N11C Ir1 N22A 91.00(13) . . ?
C26B Ir1 N11A 94.31(15) . . ?
C26C Ir1 N11A 175.16(14) . . ?
N11B Ir1 N11A 89.58(13) . . ?
N11C Ir1 N11A 95.73(13) . . ?
N22A Ir1 N11A 75.34(13) . . ?
C16A N11A C12A 118.3(4) . . ?
C16A N11A Ir1 125.2(3) . . ?
C12A N11A Ir1 116.6(3) . . ?
N11A C12A C13A 121.8(4) . . ?
N11A C12A C23A 115.3(4) . . ?
C13A C12A C23A 122.9(4) . . ?
C12A C13A C14A 119.1(4) . . ?
C12A C13A H13A 120.4 . . ?
C14A C13A H13A 120.4 . . ?
C15A C14A C13A 119.1(4) . . ?
C15A C14A H14A 120.5 . . ?
C13A C14A H14A 120.5 . . ?
C14A C15A C16A 119.1(4) . . ?
C14A C15A H15A 120.5 . . ?
C16A C15A H15A 120.5 . . ?
N11A C16A C15A 122.6(4) . . ?
N11A C16A H16A 118.7 . . ?
C15A C16A H16A 118.7 . . ?
N22A N21A C25A 110.6(3) . . ?
N22A N21A C26A 121.9(3) . . ?
C25A N21A C26A 127.2(4) . . ?
C23A N22A N21A 105.9(3) . . ?
C23A N22A Ir1 116.0(3) . . ?
N21A N22A Ir1 138.0(3) . . ?
N22A C23A C24A 110.6(4) . . ?
N22A C23A C12A 116.7(4) . . ?
C24A C23A C12A 132.6(4) . . ?
C25A C24A C23A 104.7(4) . . ?
C25A C24A H24A 127.6 . . ?
C23A C24A H24A 127.6 . . ?
N21A C25A C24A 108.2(4) . . ?
N21A C25A H25A 125.9 . . ?
C24A C25A H25A 125.9 . . ?
N21A C26A C51A 112.9(3) . . ?
N21A C26A H26A 109.0 . . ?
C51A C26A H26A 109.0 . . ?
N21A C26A H26B 109.0 . . ?
C51A C26A H26B 109.0 . . ?
H26A C26A H26B 107.8 . . ?
C36A N31A C32A 117.6(3) . . ?
C36A N31A Re2 124.9(3) . . ?
C32A N31A Re2 117.5(2) . . ?
N31A C32A C33A 122.6(4) . . ?
N31A C32A C43A 114.3(3) . . ?
C33A C32A C43A 123.1(4) . . ?
C32A C33A C34A 118.8(4) . . ?
C32A C33A H33A 120.6 . . ?
C34A C33A H33A 120.6 . . ?
C35A C34A C33A 119.2(4) . . ?
C35A C34A H34A 120.4 . . ?
C33A C34A H34A 120.4 . . ?
C34A C35A C36A 119.0(4) . . ?
C34A C35A H35A 120.5 . . ?
C36A C35A H35A 120.5 . . ?
N31A C36A C35A 122.8(4) . . ?
N31A C36A H36A 118.6 . . ?
C35A C36A H36A 118.6 . . ?
C45A N41A N42A 110.4(3) . . ?
C45A N41A C46A 127.6(3) . . ?
N42A N41A C46A 120.6(3) . . ?
C43A N42A N41A 105.5(3) . . ?
C43A N42A Re2 117.4(2) . . ?
N41A N42A Re2 135.9(3) . . ?
N42A C43A C44A 110.9(3) . . ?
N42A C43A C32A 116.1(3) . . ?
C44A C43A C32A 133.0(4) . . ?
C45A C44A C43A 104.9(4) . . ?
C45A C44A H44A 127.6 . . ?
C43A C44A H44A 127.6 . . ?
N41A C45A C44A 108.3(3) . . ?
N41A C45A H45A 125.8 . . ?
C44A C45A H45A 125.8 . . ?
N41A C46A C52A 111.7(3) . . ?
N41A C46A H46A 109.3 . . ?
C52A C46A H46A 109.3 . . ?
N41A C46A H46B 109.3 . . ?
C52A C46A H46B 109.3 . . ?
H46A C46A H46B 107.9 . . ?
C56A C51A C52A 119.4(4) . . ?
C56A C51A C26A 120.8(4) . . ?
C52A C51A C26A 119.7(3) . . ?
C53A C52A C51A 119.7(4) . . ?
C53A C52A C46A 120.1(4) . . ?
C51A C52A C46A 120.2(3) . . ?
C52A C53A C54A 120.4(4) . . ?
C52A C53A H53A 119.8 . . ?
C54A C53A H53A 119.8 . . ?
C55A C54A C53A 120.0(4) . . ?
C55A C54A H54A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C54A C55A C56A 120.1(4) . . ?
C54A C55A H55A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C51A C56A C55A 120.4(4) . . ?
C51A C56A H56A 119.8 . . ?
C55A C56A H56A 119.8 . . ?
C16B N11B C12B 119.7(4) . . ?
C16B N11B Ir1 123.6(3) . . ?
C12B N11B Ir1 116.7(3) . . ?
N11B C12B C13B 119.2(4) . . ?
N11B C12B C21B 113.3(4) . . ?
C13B C12B C21B 127.5(4) . . ?
C14B C13B C12B 120.4(5) . . ?
C14B C13B H13B 119.8 . . ?
C12B C13B H13B 119.8 . . ?
C15B C14B C13B 119.5(5) . . ?
C15B C14B H14B 120.2 . . ?
C13B C14B H14B 120.2 . . ?
C14B C15B C16B 118.5(5) . . ?
C14B C15B H15B 120.7 . . ?
C16B C15B H15B 120.7 . . ?
N11B C16B C15B 122.7(5) . . ?
N11B C16B H16B 118.7 . . ?
C15B C16B H16B 118.7 . . ?
C22B C21B C26B 118.1(5) . . ?
C22B C21B C12B 126.4(4) . . ?
C26B C21B C12B 115.5(4) . . ?
F22B C22B C23B 116.5(4) . . ?
F22B C22B C21B 119.6(5) . . ?
C23B C22B C21B 123.9(5) . . ?
C22B C23B C24B 116.3(4) . . ?
C22B C23B H23B 121.8 . . ?
C24B C23B H23B 121.8 . . ?
F24B C24B C25B 118.8(5) . . ?
F24B C24B C23B 117.8(4) . . ?
C25B C24B C23B 123.5(5) . . ?
C24B C25B C26B 119.1(5) . . ?
C24B C25B H25B 120.4 . . ?
C26B C25B H25B 120.4 . . ?
C25B C26B C21B 119.0(4) . . ?
C25B C26B Ir1 126.6(3) . . ?
C21B C26B Ir1 114.2(3) . . ?
C16C N11C C12C 120.0(4) . . ?
C16C N11C Ir1 123.5(3) . . ?
C12C N11C Ir1 116.5(3) . . ?
N11C C12C C13C 119.9(4) . . ?
N11C C12C C21C 113.5(3) . . ?
C13C C12C C21C 126.6(4) . . ?
C14C C13C C12C 119.2(4) . . ?
C14C C13C H13C 120.4 . . ?
C12C C13C H13C 120.4 . . ?
C13C C14C C15C 119.9(4) . . ?
C13C C14C H14C 120.0 . . ?
C15C C14C H14C 120.0 . . ?
C16C C15C C14C 118.7(4) . . ?
C16C C15C H15C 120.7 . . ?
C14C C15C H15C 120.7 . . ?
N11C C16C C15C 122.2(5) . . ?
N11C C16C H16C 118.9 . . ?
C15C C16C H16C 118.9 . . ?
C22C C21C C26C 118.9(4) . . ?
C22C C21C C12C 125.8(4) . . ?
C26C C21C C12C 115.2(3) . . ?
F22C C22C C23C 117.0(4) . . ?
F22C C22C C21C 119.9(4) . . ?
C23C C22C C21C 123.1(4) . . ?
C22C C23C C24C 116.5(4) . . ?
C22C C23C H23C 121.8 . . ?
C24C C23C H23C 121.8 . . ?
F24C C24C C23C 117.2(4) . . ?
F24C C24C C25C 118.4(4) . . ?
C23C C24C C25C 124.4(4) . . ?
C24C C25C C26C 118.9(4) . . ?
C24C C25C H25C 120.6 . . ?
C26C C25C H25C 120.6 . . ?
C25C C26C C21C 118.2(4) . . ?
C25C C26C Ir1 127.0(3) . . ?
C21C C26C Ir1 114.7(3) . . ?
O12D C11D Re2 177.7(4) . . ?
O22D C21D Re2 177.6(4) . . ?
O32D C31D Re2 176.7(4) . . ?
F15' P1 F16' 93.1(5) . . ?
F13 P1 F16 91.0(4) . . ?
F13 P1 F15 178.1(4) . . ?
F16 P1 F15 90.5(4) . . ?
F15' P1 F13' 92.3(5) . . ?
F16' P1 F13' 173.5(6) . . ?
F13 P1 F14 90.4(4) . . ?
F16 P1 F14 178.5(4) . . ?
F15 P1 F14 88.1(4) . . ?
F15' P1 F11 95.0(5) . . ?
F13 P1 F11 92.5(4) . . ?
F16' P1 F11 88.4(5) . . ?
F16 P1 F11 86.6(3) . . ?
F15 P1 F11 88.6(3) . . ?
F13' P1 F11 94.7(5) . . ?
F14 P1 F11 92.9(3) . . ?
F15' P1 F12 88.3(5) . . ?
F13 P1 F12 86.1(4) . . ?
F16' P1 F12 92.4(5) . . ?
F16 P1 F12 90.3(3) . . ?
F15 P1 F12 92.8(3) . . ?
F13' P1 F12 84.2(5) . . ?
F14 P1 F12 90.2(3) . . ?
F11 P1 F12 176.5(2) . . ?
F15' P1 F14' 176.4(7) . . ?
F16' P1 F14' 87.1(5) . . ?
F13' P1 F14' 87.3(5) . . ?
F11 P1 F14' 88.5(6) . . ?
F12 P1 F14' 88.2(6) . . ?
N11S C12S C13S 178.7(15) . . ?
C12S C13S H13D 109.5 . . ?
C12S C13S H13E 109.5 . . ?
H13D C13S H13E 109.5 . . ?
C12S C13S H13F 109.5 . . ?
H13D C13S H13F 109.5 . . ?
H13E C13S H13F 109.5 . . ?
N11S C12' C13' 170(3) . . ?
C12' C13' H13G 109.5 . . ?
C12' C13' H13H 109.5 . . ?
H13G C13' H13H 109.5 . . ?
C12' C13' H13I 109.5 . . ?
H13G C13' H13I 109.5 . . ?
H13H C13' H13I 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
C16A N11A C12A C13A -2.5(6) . . . . ?
Ir1 N11A C12A C13A 177.1(3) . . . . ?
C16A N11A C12A C23A 178.2(4) . . . . ?
Ir1 N11A C12A C23A -2.2(5) . . . . ?
N11A C12A C13A C14A 1.5(7) . . . . ?
C23A C12A C13A C14A -179.2(4) . . . . ?
C12A C13A C14A C15A 0.2(7) . . . . ?
C13A C14A C15A C16A -0.9(8) . . . . ?
C12A N11A C16A C15A 1.8(6) . . . . ?
Ir1 N11A C16A C15A -177.7(3) . . . . ?
C14A C15A C16A N11A -0.2(7) . . . . ?
C25A N21A N22A C23A 1.8(4) . . . . ?
C26A N21A N22A C23A 175.6(4) . . . . ?
C25A N21A N22A Ir1 178.7(3) . . . . ?
C26A N21A N22A Ir1 -7.5(6) . . . . ?
N21A N22A C23A C24A -1.6(5) . . . . ?
Ir1 N22A C23A C24A -179.3(3) . . . . ?
N21A N22A C23A C12A 176.4(3) . . . . ?
Ir1 N22A C23A C12A -1.3(5) . . . . ?
N11A C12A C23A N22A 2.3(5) . . . . ?
C13A C12A C23A N22A -177.0(4) . . . . ?
N11A C12A C23A C24A 179.8(5) . . . . ?
C13A C12A C23A C24A 0.5(8) . . . . ?
N22A C23A C24A C25A 0.9(5) . . . . ?
C12A C23A C24A C25A -176.7(4) . . . . ?
N22A N21A C25A C24A -1.3(5) . . . . ?
C26A N21A C25A C24A -174.7(4) . . . . ?
C23A C24A C25A N21A 0.2(5) . . . . ?
N22A N21A C26A C51A -88.5(4) . . . . ?
C25A N21A C26A C51A 84.3(5) . . . . ?
C36A N31A C32A C33A 1.8(5) . . . . ?
Re2 N31A C32A C33A -177.6(3) . . . . ?
C36A N31A C32A C43A -178.5(3) . . . . ?
Re2 N31A C32A C43A 2.1(4) . . . . ?
N31A C32A C33A C34A -2.1(6) . . . . ?
C43A C32A C33A C34A 178.3(4) . . . . ?
C32A C33A C34A C35A 0.6(6) . . . . ?
C33A C34A C35A C36A 1.0(6) . . . . ?
C32A N31A C36A C35A -0.1(6) . . . . ?
Re2 N31A C36A C35A 179.3(3) . . . . ?
C34A C35A C36A N31A -1.3(6) . . . . ?
C45A N41A N42A C43A 0.2(4) . . . . ?
C46A N41A N42A C43A 167.9(3) . . . . ?
C45A N41A N42A Re2 167.1(3) . . . . ?
C46A N41A N42A Re2 -25.3(5) . . . . ?
N41A N42A C43A C44A 0.0(4) . . . . ?
Re2 N42A C43A C44A -169.7(3) . . . . ?
N41A N42A C43A C32A 179.9(3) . . . . ?
Re2 N42A C43A C32A 10.2(4) . . . . ?
N31A C32A C43A N42A -8.0(5) . . . . ?
C33A C32A C43A N42A 171.7(4) . . . . ?
N31A C32A C43A C44A 171.9(4) . . . . ?
C33A C32A C43A C44A -8.5(7) . . . . ?
N42A C43A C44A C45A -0.3(5) . . . . ?
C32A C43A C44A C45A 179.9(4) . . . . ?
N42A N41A C45A C44A -0.4(5) . . . . ?
C46A N41A C45A C44A -166.9(4) . . . . ?
C43A C44A C45A N41A 0.4(5) . . . . ?
C45A N41A C46A C52A 97.6(5) . . . . ?
N42A N41A C46A C52A -67.7(4) . . . . ?
N21A C26A C51A C56A 8.9(5) . . . . ?
N21A C26A C51A C52A -172.5(3) . . . . ?
C56A C51A C52A C53A 3.2(5) . . . . ?
C26A C51A C52A C53A -175.4(3) . . . . ?
C56A C51A C52A C46A -177.6(3) . . . . ?
C26A C51A C52A C46A 3.9(5) . . . . ?
N41A C46A C52A C53A -20.2(5) . . . . ?
N41A C46A C52A C51A 160.6(3) . . . . ?
C51A C52A C53A C54A -1.2(6) . . . . ?
C46A C52A C53A C54A 179.5(3) . . . . ?
C52A C53A C54A C55A -1.2(6) . . . . ?
C53A C54A C55A C56A 1.6(6) . . . . ?
C52A C51A C56A C55A -2.9(6) . . . . ?
C26A C51A C56A C55A 175.7(4) . . . . ?
C54A C55A C56A C51A 0.5(6) . . . . ?
C16B N11B C12B C13B 0.2(6) . . . . ?
Ir1 N11B C12B C13B -176.8(3) . . . . ?
C16B N11B C12B C21B -179.8(4) . . . . ?
Ir1 N11B C12B C21B 3.2(5) . . . . ?
N11B C12B C13B C14B -0.2(7) . . . . ?
C21B C12B C13B C14B 179.8(5) . . . . ?
C12B C13B C14B C15B 0.0(8) . . . . ?
C13B C14B C15B C16B 0.2(8) . . . . ?
C12B N11B C16B C15B 0.0(7) . . . . ?
Ir1 N11B C16B C15B 176.7(4) . . . . ?
C14B C15B C16B N11B -0.2(8) . . . . ?
N11B C12B C21B C22B 174.4(4) . . . . ?
C13B C12B C21B C22B -5.6(8) . . . . ?
N11B C12B C21B C26B -2.9(5) . . . . ?
C13B C12B C21B C26B 177.0(4) . . . . ?
C26B C21B C22B F22B -179.1(4) . . . . ?
C12B C21B C22B F22B 3.7(7) . . . . ?
C26B C21B C22B C23B 1.6(7) . . . . ?
C12B C21B C22B C23B -175.7(5) . . . . ?
F22B C22B C23B C24B -179.9(4) . . . . ?
C21B C22B C23B C24B -0.6(8) . . . . ?
C22B C23B C24B F24B 178.7(5) . . . . ?
C22B C23B C24B C25B -1.1(8) . . . . ?
F24B C24B C25B C26B -178.1(4) . . . . ?
C23B C24B C25B C26B 1.7(8) . . . . ?
C24B C25B C26B C21B -0.6(7) . . . . ?
C24B C25B C26B Ir1 174.1(4) . . . . ?
C22B C21B C26B C25B -1.0(6) . . . . ?
C12B C21B C26B C25B 176.6(4) . . . . ?
C22B C21B C26B Ir1 -176.3(3) . . . . ?
C12B C21B C26B Ir1 1.3(5) . . . . ?
C16C N11C C12C C13C 2.2(6) . . . . ?
Ir1 N11C C12C C13C -177.2(3) . . . . ?
C16C N11C C12C C21C -176.8(4) . . . . ?
Ir1 N11C C12C C21C 3.8(4) . . . . ?
N11C C12C C13C C14C -1.7(6) . . . . ?
C21C C12C C13C C14C 177.3(4) . . . . ?
C12C C13C C14C C15C -0.2(7) . . . . ?
C13C C14C C15C C16C 1.4(8) . . . . ?
C12C N11C C16C C15C -1.0(7) . . . . ?
Ir1 N11C C16C C15C 178.4(4) . . . . ?
C14C C15C C16C N11C -0.9(8) . . . . ?
N11C C12C C21C C22C 174.7(4) . . . . ?
C13C C12C C21C C22C -4.3(6) . . . . ?
N11C C12C C21C C26C -2.6(5) . . . . ?
C13C C12C C21C C26C 178.4(4) . . . . ?
C26C C21C C22C F22C 178.6(3) . . . . ?
C12C C21C C22C F22C 1.4(6) . . . . ?
C26C C21C C22C C23C -1.0(6) . . . . ?
C12C C21C C22C C23C -178.2(4) . . . . ?
F22C C22C C23C C24C -179.8(3) . . . . ?
C21C C22C C23C C24C -0.1(6) . . . . ?
C22C C23C C24C F24C -179.3(3) . . . . ?
C22C C23C C24C C25C 0.5(6) . . . . ?
F24C C24C C25C C26C -179.9(3) . . . . ?
C23C C24C C25C C26C 0.3(6) . . . . ?
C24C C25C C26C C21C -1.4(6) . . . . ?
C24C C25C C26C Ir1 177.5(3) . . . . ?
C22C C21C C26C C25C 1.7(5) . . . . ?
C12C C21C C26C C25C 179.3(3) . . . . ?
C22C C21C C26C Ir1 -177.3(3) . . . . ?
C12C C21C C26C Ir1 0.2(4) . . . . ?
C12S N11S C12' C13' -47(14) . . . . ?

_refine_diff_density_max         2.654
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.171

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'MeCN / ether'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_Fdddnew
_database_code_depnum_ccdc_archive 'CCDC 1476475'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C103 H83 F8 Ir2 N23 O7'
_chemical_formula_weight         2291.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

_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+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'

_cell_length_a                   25.9203(10)
_cell_length_b                   31.5176(8)
_cell_length_c                   46.0262(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     37600.9(19)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9081
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      25.12

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_F_000             18304
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.916
_shelx_estimated_absorpt_T_min   0.759
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5768
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            100928
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         1.109
_diffrn_reflns_theta_max         25.147
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             8391
_reflns_number_gt                7192
_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-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.

 The structure was solved by direct methods.

 The structure consists of one Ir(III) complex cation, one nitrate anion,
 two and a half acetonitrile solvent molecules (two with full occupancy, one
 with half occupancy) and half a methanol solvent molecule. Global restraints
 (SIMU and/or DELU commands) were applied to the ligands and methanol solvent
 molecule in order to achieve a chemically reasonable model, and DFIX commands
 were used to restrain the bond lengths of the methanol molecules.

 All hydrogens were added in calculated positions, apart from the OH hydrogen
 of the methanol molecule, which was not included in the model. The calculated
 molecular formula therefore differs from the reported formula by 16 x H.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+2612.9719P] 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         8391
_refine_ls_number_parameters     649
_refine_ls_number_restraints     537
_refine_ls_R_factor_all          0.0699
_refine_ls_R_factor_gt           0.0577
_refine_ls_wR_factor_ref         0.1236
_refine_ls_wR_factor_gt          0.1172
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.089
_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 0.52702(2) 0.93097(2) 0.78253(2) 0.00920(10) Uani 1 1 d . . . . .
N11A N 0.5188(2) 0.88621(19) 0.74769(13) 0.0118(12) Uani 1 1 d . U . . .
C12A C 0.5171(3) 0.9024(2) 0.72020(17) 0.0138(14) Uani 1 1 d . U . . .
C13A C 0.5107(3) 0.8766(3) 0.69602(17) 0.0170(15) Uani 1 1 d . U . . .
H13A H 0.5089 0.8884 0.6771 0.020 Uiso 1 1 calc R U . . .
C14A C 0.5071(3) 0.8336(3) 0.70020(17) 0.0182(16) Uani 1 1 d . U . . .
H14A H 0.5021 0.8155 0.6840 0.022 Uiso 1 1 calc R U . . .
C15A C 0.5107(3) 0.8162(3) 0.72772(17) 0.0162(15) Uani 1 1 d . U . . .
H15A H 0.5093 0.7864 0.7306 0.019 Uiso 1 1 calc R U . . .
C16A C 0.5164(3) 0.8440(2) 0.75110(17) 0.0129(15) Uani 1 1 d . U . . .
H16A H 0.5188 0.8325 0.7702 0.015 Uiso 1 1 calc R U . . .
N21A N 0.5416(2) 1.00962(19) 0.73645(14) 0.0125(12) Uani 1 1 d . U . . .
N22A N 0.5324(2) 0.96864(19) 0.74361(13) 0.0115(12) Uani 1 1 d . U . . .
C23A C 0.5247(3) 0.9481(2) 0.71850(16) 0.0137(14) Uani 1 1 d . U . . .
C24A C 0.5287(3) 0.9764(3) 0.69486(18) 0.0178(15) Uani 1 1 d . U . . .
H24A H 0.5246 0.9703 0.6748 0.021 Uiso 1 1 calc R U . . .
C25A C 0.5398(3) 1.0146(2) 0.70741(17) 0.0150(15) Uani 1 1 d . U . . .
H25A H 0.5453 1.0405 0.6973 0.018 Uiso 1 1 calc R U . . .
C26A C 0.5477(3) 1.0428(2) 0.75815(16) 0.0138(15) Uani 1 1 d . U . . .
H26A H 0.5676 1.0665 0.7496 0.017 Uiso 1 1 calc R U . . .
H26B H 0.5678 1.0314 0.7747 0.017 Uiso 1 1 calc R U . . .
N31A N 0.5788(3) 1.2461(2) 0.71730(16) 0.0227(14) Uani 1 1 d . U . . .
C32A C 0.5785(3) 1.2042(3) 0.72176(19) 0.0196(15) Uani 1 1 d . U . . .
C33A C 0.5864(3) 1.1750(3) 0.69954(19) 0.0229(17) Uani 1 1 d . U . . .
H33A H 0.5867 1.1454 0.7036 0.027 Uiso 1 1 calc R U . . .
C34A C 0.5938(3) 1.1897(3) 0.6714(2) 0.0296(18) Uani 1 1 d . U . . .
H34A H 0.5991 1.1704 0.6559 0.036 Uiso 1 1 calc R U . . .
C35A C 0.5932(3) 1.2326(3) 0.6665(2) 0.0302(18) Uani 1 1 d . U . . .
H35A H 0.5979 1.2437 0.6476 0.036 Uiso 1 1 calc R U . . .
C36A C 0.5857(3) 1.2591(3) 0.6901(2) 0.0261(17) Uani 1 1 d . U . . .
H36A H 0.5855 1.2888 0.6865 0.031 Uiso 1 1 calc R U . . .
N41A N 0.5568(3) 1.1497(2) 0.78788(14) 0.0183(13) Uani 1 1 d . U . . .
N42A N 0.5671(2) 1.1497(2) 0.75922(15) 0.0171(13) Uani 1 1 d . U . . .
C43A C 0.5690(3) 1.1908(2) 0.75210(18) 0.0175(15) Uani 1 1 d . U . . .
C44A C 0.5592(3) 1.2165(3) 0.77593(19) 0.0252(17) Uani 1 1 d . U . . .
H44A H 0.5580 1.2466 0.7764 0.030 Uiso 1 1 calc R U . . .
C45A C 0.5516(3) 1.1895(3) 0.7984(2) 0.0262(18) Uani 1 1 d . U . . .
H45A H 0.5440 1.1971 0.8179 0.031 Uiso 1 1 calc R U . . .
C46A C 0.5462(3) 1.1095(2) 0.80290(18) 0.0200(16) Uani 1 1 d . U . . .
H46A H 0.5429 1.1146 0.8240 0.024 Uiso 1 1 calc R U . . .
H46B H 0.5751 1.0895 0.7997 0.024 Uiso 1 1 calc R U . . .
C51A C 0.4969(3) 1.0597(2) 0.76930(16) 0.0131(14) Uani 1 1 d . U . . .
C52A C 0.4966(3) 1.0907(2) 0.79123(17) 0.0150(14) Uani 1 1 d . U . . .
C53A C 0.4496(3) 1.1058(3) 0.80147(18) 0.0203(16) Uani 1 1 d . U . . .
H53A H 0.4493 1.1263 0.8166 0.024 Uiso 1 1 calc R U . . .
C54A C 0.4036(3) 1.0916(3) 0.79018(19) 0.0223(17) Uani 1 1 d . U . . .
H54A H 0.3719 1.1023 0.7975 0.027 Uiso 1 1 calc R U . . .
C55A C 0.4036(3) 1.0617(2) 0.76801(18) 0.0177(16) Uani 1 1 d . U . . .
H55A H 0.3720 1.0522 0.7598 0.021 Uiso 1 1 calc R U . . .
C56A C 0.4501(3) 1.0458(2) 0.75795(17) 0.0156(15) Uani 1 1 d . U . . .
H56A H 0.4501 1.0250 0.7430 0.019 Uiso 1 1 calc R U . . .
F22B F 0.62161(19) 0.82492(16) 0.85301(11) 0.0296(12) Uani 1 1 d . U . . .
F24B F 0.44228(19) 0.82612(15) 0.86254(10) 0.0263(11) Uani 1 1 d . U . . .
N11B N 0.6031(2) 0.91404(19) 0.78357(13) 0.0104(12) Uani 1 1 d . U . . .
C12B C 0.6172(3) 0.8851(2) 0.80490(17) 0.0146(14) Uani 1 1 d . U . . .
C13B C 0.6685(3) 0.8722(3) 0.80676(18) 0.0193(16) Uani 1 1 d . U . . .
H13B H 0.6789 0.8530 0.8216 0.023 Uiso 1 1 calc R U . . .
C14B C 0.7044(3) 0.8873(3) 0.78709(19) 0.0209(16) Uani 1 1 d . U . . .
H14B H 0.7393 0.8782 0.7884 0.025 Uiso 1 1 calc R U . . .
C15B C 0.6901(3) 0.9155(2) 0.76562(17) 0.0162(15) Uani 1 1 d . U . . .
H15B H 0.7144 0.9260 0.7519 0.019 Uiso 1 1 calc R U . . .
C16B C 0.6389(3) 0.9279(3) 0.76480(17) 0.0160(15) Uani 1 1 d . U . . .
H16B H 0.6286 0.9473 0.7501 0.019 Uiso 1 1 calc R U . . .
C21B C 0.5732(3) 0.8709(2) 0.82218(16) 0.0138(14) Uani 1 1 d . U . . .
C22B C 0.5751(3) 0.8409(3) 0.84443(17) 0.0199(16) Uani 1 1 d . U . . .
C23B C 0.5326(3) 0.8255(2) 0.85836(17) 0.0202(16) Uani 1 1 d . U . . .
H23B H 0.5354 0.8050 0.8734 0.024 Uiso 1 1 calc R U . . .
C24B C 0.4853(3) 0.8411(3) 0.84952(17) 0.0203(16) Uani 1 1 d . U . . .
C25B C 0.4807(3) 0.8716(2) 0.82814(16) 0.0162(15) Uani 1 1 d . U . . .
H25B H 0.4476 0.8820 0.8229 0.019 Uiso 1 1 calc R U . . .
C26B C 0.5242(3) 0.8873(2) 0.81427(16) 0.0118(14) Uani 1 1 d . U . . .
F22C F 0.4363(2) 1.02954(16) 0.85963(11) 0.0323(12) Uani 1 1 d . U . . .
F24C F 0.6162(2) 1.03663(16) 0.86054(11) 0.0326(12) Uani 1 1 d . U . . .
N11C N 0.4507(2) 0.94621(19) 0.78696(14) 0.0127(12) Uani 1 1 d . U . . .
C12C C 0.4375(3) 0.9714(2) 0.81008(17) 0.0167(15) Uani 1 1 d . U . . .
C13C C 0.3860(3) 0.9790(3) 0.81611(19) 0.0219(16) Uani 1 1 d . U . . .
H13C H 0.3766 0.9953 0.8326 0.026 Uiso 1 1 calc R U . . .
C14C C 0.3481(3) 0.9627(3) 0.7981(2) 0.0257(17) Uani 1 1 d . U . . .
H14C H 0.3127 0.9677 0.8023 0.031 Uiso 1 1 calc R U . . .
C15C C 0.3616(3) 0.9392(3) 0.77398(19) 0.0226(17) Uani 1 1 d . U . . .
H15C H 0.3362 0.9287 0.7610 0.027 Uiso 1 1 calc R U . . .
C16C C 0.4138(3) 0.9314(3) 0.76936(18) 0.0173(15) Uani 1 1 d . U . . .
H16C H 0.4236 0.9148 0.7530 0.021 Uiso 1 1 calc R U . . .
C21C C 0.4831(3) 0.9878(2) 0.82558(17) 0.0161(15) Uani 1 1 d . U . . .
C22C C 0.4822(3) 1.0164(2) 0.84839(17) 0.0176(15) Uani 1 1 d . U . . .
C23C C 0.5258(3) 1.0340(3) 0.86038(18) 0.0217(16) Uani 1 1 d . U . . .
H23C H 0.5241 1.0546 0.8755 0.026 Uiso 1 1 calc R U . . .
C24C C 0.5720(3) 1.0199(3) 0.84904(18) 0.0218(16) Uani 1 1 d . U . . .
C25C C 0.5762(3) 0.9907(2) 0.82689(17) 0.0184(16) Uani 1 1 d . U . . .
H25C H 0.6091 0.9819 0.8201 0.022 Uiso 1 1 calc R U . . .
C26C C 0.5313(3) 0.9743(2) 0.81457(16) 0.0140(15) Uani 1 1 d . U . . .
N1S N 0.7446(3) 0.0804(2) 0.87326(15) 0.0218(16) Uani 1 1 d . . . . .
O1S O 0.7419(3) 0.1198(2) 0.87346(14) 0.0342(16) Uani 1 1 d . . . . .
O2S O 0.7718(3) 0.0624(2) 0.85479(17) 0.052(2) Uani 1 1 d . . . . .
O3S O 0.7193(3) 0.0591(2) 0.89052(15) 0.0364(16) Uani 1 1 d . . . . .
N31S N 0.6250 0.1250 0.9619(3) 0.040(3) Uani 1 2 d S T P . .
C32S C 0.6250 0.1250 0.9377(3) 0.027(3) Uani 1 2 d S T P . .
C33S C 0.6250 0.1250 0.9054(3) 0.039(4) Uani 1 2 d S T P . .
H33B H 0.6527 0.1435 0.8983 0.059 Uiso 0.5 1 calc R U P A -1
H33C H 0.5917 0.1355 0.8983 0.059 Uiso 0.5 1 calc R U P A -1
H33D H 0.6306 0.0960 0.8983 0.059 Uiso 0.5 1 calc R U P A -1
N11S N 0.7658(3) 0.8271(3) 0.8487(2) 0.042(2) Uani 1 1 d . . . . .
C12S C 0.7452(4) 0.8110(3) 0.8676(2) 0.032(2) Uani 1 1 d . . . . .
C13S C 0.7187(4) 0.7900(3) 0.8913(2) 0.036(2) Uani 1 1 d . . . . .
H13D H 0.6814 0.7935 0.8889 0.055 Uiso 1 1 calc R U . . .
H13E H 0.7295 0.8025 0.9098 0.055 Uiso 1 1 calc R U . . .
H13F H 0.7273 0.7597 0.8911 0.055 Uiso 1 1 calc R U . . .
N21S N 0.5593(4) 0.7646(2) 0.7922(2) 0.042(2) Uani 1 1 d . . . . .
C22S C 0.5966(4) 0.7534(3) 0.8027(2) 0.027(2) Uani 1 1 d . . . . .
C23S C 0.6451(4) 0.7399(3) 0.8159(2) 0.036(2) Uani 1 1 d . . . . .
H23A H 0.6587 0.7153 0.8053 0.054 Uiso 1 1 calc R U . . .
H23D H 0.6391 0.7322 0.8362 0.054 Uiso 1 1 calc R U . . .
H23E H 0.6701 0.7632 0.8149 0.054 Uiso 1 1 calc R U . . .
C2X C 0.3670(6) 0.1351(5) 0.8624(3) 0.017(3) Uiso 0.5 1 d D U P B -1
H2X1 H 0.3964 0.1178 0.8562 0.025 Uiso 0.5 1 calc R U P B -1
H2X2 H 0.3381 0.1165 0.8676 0.025 Uiso 0.5 1 calc R U P B -1
H2X3 H 0.3768 0.1522 0.8793 0.025 Uiso 0.5 1 calc R U P B -1
O1X O 0.3521(6) 0.1618(5) 0.8397(3) 0.059(4) Uiso 0.5 1 d D U P B -1


_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 C26B 2.009(7) . ?
Ir1 C26C 2.013(8) . ?
Ir1 N11B 2.043(6) . ?
Ir1 N11C 2.047(6) . ?
Ir1 N11A 2.146(6) . ?
Ir1 N22A 2.154(6) . ?
N11A C16A 1.341(9) . ?
N11A C12A 1.365(10) . ?
C12A C13A 1.388(11) . ?
C12A C23A 1.457(11) . ?
C13A C14A 1.372(11) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.383(11) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.395(11) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
N21A C25A 1.346(10) . ?
N21A N22A 1.354(8) . ?
N21A C26A 1.455(10) . ?
N22A C23A 1.340(10) . ?
C23A C24A 1.412(11) . ?
C24A C25A 1.365(11) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C26A C51A 1.511(10) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
N31A C36A 1.331(11) . ?
N31A C32A 1.337(10) . ?
C32A C33A 1.391(12) . ?
C32A C43A 1.479(12) . ?
C33A C34A 1.387(13) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.371(13) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.382(13) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
N41A N42A 1.346(9) . ?
N41A C45A 1.350(11) . ?
N41A C46A 1.468(10) . ?
N42A C43A 1.340(10) . ?
C43A C44A 1.386(12) . ?
C44A C45A 1.355(13) . ?
C44A H44A 0.9500 . ?
C45A H45A 0.9500 . ?
C46A C52A 1.516(11) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C51A C56A 1.391(10) . ?
C51A C52A 1.403(11) . ?
C52A C53A 1.389(11) . ?
C53A C54A 1.375(12) . ?
C53A H53A 0.9500 . ?
C54A C55A 1.390(12) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.386(11) . ?
C55A H55A 0.9500 . ?
C56A H56A 0.9500 . ?
F22B C22B 1.364(9) . ?
F24B C24B 1.350(9) . ?
N11B C16B 1.342(10) . ?
N11B C12B 1.390(10) . ?
C12B C13B 1.393(11) . ?
C12B C21B 1.462(11) . ?
C13B C14B 1.383(12) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.380(12) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.383(11) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C21B C22B 1.395(11) . ?
C21B C26B 1.417(11) . ?
C22B C23B 1.363(12) . ?
C23B C24B 1.383(12) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.382(11) . ?
C25B C26B 1.387(11) . ?
C25B H25B 0.9500 . ?
F22C C22C 1.363(9) . ?
F24C C24C 1.367(10) . ?
N11C C16C 1.337(10) . ?
N11C C12C 1.370(10) . ?
C12C C13C 1.385(11) . ?
C12C C21C 1.474(11) . ?
C13C C14C 1.384(12) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.379(13) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.391(11) . ?
C15C H15C 0.9500 . ?
C16C H16C 0.9500 . ?
C21C C22C 1.383(11) . ?
C21C C26C 1.414(11) . ?
C22C C23C 1.374(12) . ?
C23C C24C 1.381(12) . ?
C23C H23C 0.9500 . ?
C24C C25C 1.378(12) . ?
C25C C26C 1.395(11) . ?
C25C H25C 0.9500 . ?
N1S O3S 1.229(9) . ?
N1S O2S 1.242(10) . ?
N1S O1S 1.244(9) . ?
N31S C32S 1.117(17) . ?
C32S C33S 1.486(19) . ?
C33S H33B 0.9800 . ?
C33S H33C 0.9800 . ?
C33S H33D 0.9800 . ?
N11S C12S 1.142(13) . ?
C12S C13S 1.448(15) . ?
C13S H13D 0.9800 . ?
C13S H13E 0.9800 . ?
C13S H13F 0.9800 . ?
N21S C22S 1.137(12) . ?
C22S C23S 1.459(13) . ?
C23S H23A 0.9800 . ?
C23S H23D 0.9800 . ?
C23S H23E 0.9800 . ?
C2X O1X 1.396(7) . ?
C2X H2X1 0.9800 . ?
C2X H2X2 0.9800 . ?
C2X H2X3 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
C26B Ir1 C26C 86.3(3) . . ?
C26B Ir1 N11B 80.7(3) . . ?
C26C Ir1 N11B 96.2(3) . . ?
C26B Ir1 N11C 93.1(3) . . ?
C26C Ir1 N11C 79.7(3) . . ?
N11B Ir1 N11C 172.8(2) . . ?
C26B Ir1 N11A 95.1(3) . . ?
C26C Ir1 N11A 177.1(3) . . ?
N11B Ir1 N11A 86.7(2) . . ?
N11C Ir1 N11A 97.6(2) . . ?
C26B Ir1 N22A 170.1(3) . . ?
C26C Ir1 N22A 103.4(3) . . ?
N11B Ir1 N22A 95.8(2) . . ?
N11C Ir1 N22A 90.9(2) . . ?
N11A Ir1 N22A 75.4(2) . . ?
C16A N11A C12A 118.5(6) . . ?
C16A N11A Ir1 124.7(5) . . ?
C12A N11A Ir1 116.8(5) . . ?
N11A C12A C13A 121.9(7) . . ?
N11A C12A C23A 114.5(7) . . ?
C13A C12A C23A 123.5(7) . . ?
C14A C13A C12A 118.3(7) . . ?
C14A C13A H13A 120.9 . . ?
C12A C13A H13A 120.9 . . ?
C13A C14A C15A 121.0(7) . . ?
C13A C14A H14A 119.5 . . ?
C15A C14A H14A 119.5 . . ?
C14A C15A C16A 117.7(7) . . ?
C14A C15A H15A 121.1 . . ?
C16A C15A H15A 121.1 . . ?
N11A C16A C15A 122.5(7) . . ?
N11A C16A H16A 118.8 . . ?
C15A C16A H16A 118.8 . . ?
C25A N21A N22A 110.2(6) . . ?
C25A N21A C26A 127.0(6) . . ?
N22A N21A C26A 122.5(6) . . ?
C23A N22A N21A 106.1(6) . . ?
C23A N22A Ir1 116.2(5) . . ?
N21A N22A Ir1 137.7(5) . . ?
N22A C23A C24A 110.4(7) . . ?
N22A C23A C12A 116.9(7) . . ?
C24A C23A C12A 132.6(7) . . ?
C25A C24A C23A 104.3(7) . . ?
C25A C24A H24A 127.9 . . ?
C23A C24A H24A 127.9 . . ?
N21A C25A C24A 109.0(7) . . ?
N21A C25A H25A 125.5 . . ?
C24A C25A H25A 125.5 . . ?
N21A C26A C51A 113.1(6) . . ?
N21A C26A H26A 109.0 . . ?
C51A C26A H26A 109.0 . . ?
N21A C26A H26B 109.0 . . ?
C51A C26A H26B 109.0 . . ?
H26A C26A H26B 107.8 . . ?
C36A N31A C32A 116.7(8) . . ?
N31A C32A C33A 122.7(8) . . ?
N31A C32A C43A 115.3(7) . . ?
C33A C32A C43A 122.0(8) . . ?
C34A C33A C32A 119.0(8) . . ?
C34A C33A H33A 120.5 . . ?
C32A C33A H33A 120.5 . . ?
C35A C34A C33A 118.7(9) . . ?
C35A C34A H34A 120.6 . . ?
C33A C34A H34A 120.6 . . ?
C34A C35A C36A 118.0(9) . . ?
C34A C35A H35A 121.0 . . ?
C36A C35A H35A 121.0 . . ?
N31A C36A C35A 124.8(8) . . ?
N31A C36A H36A 117.6 . . ?
C35A C36A H36A 117.6 . . ?
N42A N41A C45A 111.9(7) . . ?
N42A N41A C46A 119.8(6) . . ?
C45A N41A C46A 127.8(7) . . ?
C43A N42A N41A 104.2(6) . . ?
N42A C43A C44A 111.4(8) . . ?
N42A C43A C32A 120.9(7) . . ?
C44A C43A C32A 127.7(7) . . ?
C45A C44A C43A 105.4(8) . . ?
C45A C44A H44A 127.3 . . ?
C43A C44A H44A 127.3 . . ?
N41A C45A C44A 107.1(8) . . ?
N41A C45A H45A 126.4 . . ?
C44A C45A H45A 126.4 . . ?
N41A C46A C52A 109.3(6) . . ?
N41A C46A H46A 109.8 . . ?
C52A C46A H46A 109.8 . . ?
N41A C46A H46B 109.8 . . ?
C52A C46A H46B 109.8 . . ?
H46A C46A H46B 108.3 . . ?
C56A C51A C52A 119.0(7) . . ?
C56A C51A C26A 121.3(7) . . ?
C52A C51A C26A 119.7(7) . . ?
C53A C52A C51A 119.2(7) . . ?
C53A C52A C46A 119.2(7) . . ?
C51A C52A C46A 121.5(7) . . ?
C54A C53A C52A 121.4(8) . . ?
C54A C53A H53A 119.3 . . ?
C52A C53A H53A 119.3 . . ?
C53A C54A C55A 119.8(8) . . ?
C53A C54A H54A 120.1 . . ?
C55A C54A H54A 120.1 . . ?
C56A C55A C54A 119.4(7) . . ?
C56A C55A H55A 120.3 . . ?
C54A C55A H55A 120.3 . . ?
C55A C56A C51A 121.2(7) . . ?
C55A C56A H56A 119.4 . . ?
C51A C56A H56A 119.4 . . ?
C16B N11B C12B 119.1(6) . . ?
C16B N11B Ir1 124.6(5) . . ?
C12B N11B Ir1 116.3(5) . . ?
N11B C12B C13B 119.2(7) . . ?
N11B C12B C21B 112.3(6) . . ?
C13B C12B C21B 128.5(7) . . ?
C14B C13B C12B 120.1(8) . . ?
C14B C13B H13B 120.0 . . ?
C12B C13B H13B 120.0 . . ?
C15B C14B C13B 120.6(7) . . ?
C15B C14B H14B 119.7 . . ?
C13B C14B H14B 119.7 . . ?
C14B C15B C16B 117.4(7) . . ?
C14B C15B H15B 121.3 . . ?
C16B C15B H15B 121.3 . . ?
N11B C16B C15B 123.6(7) . . ?
N11B C16B H16B 118.2 . . ?
C15B C16B H16B 118.2 . . ?
C22B C21B C26B 117.9(7) . . ?
C22B C21B C12B 125.4(7) . . ?
C26B C21B C12B 116.6(6) . . ?
C23B C22B F22B 116.5(7) . . ?
C23B C22B C21B 123.9(8) . . ?
F22B C22B C21B 119.6(7) . . ?
C22B C23B C24B 116.9(7) . . ?
C22B C23B H23B 121.6 . . ?
C24B C23B H23B 121.6 . . ?
F24B C24B C25B 119.2(7) . . ?
F24B C24B C23B 118.6(7) . . ?
C25B C24B C23B 122.2(8) . . ?
C24B C25B C26B 120.4(7) . . ?
C24B C25B H25B 119.8 . . ?
C26B C25B H25B 119.8 . . ?
C25B C26B C21B 118.7(7) . . ?
C25B C26B Ir1 127.4(6) . . ?
C21B C26B Ir1 113.9(5) . . ?
C16C N11C C12C 119.6(7) . . ?
C16C N11C Ir1 123.3(5) . . ?
C12C N11C Ir1 117.0(5) . . ?
N11C C12C C13C 119.7(7) . . ?
N11C C12C C21C 112.3(7) . . ?
C13C C12C C21C 127.9(8) . . ?
C14C C13C C12C 120.0(8) . . ?
C14C C13C H13C 120.0 . . ?
C12C C13C H13C 120.0 . . ?
C15C C14C C13C 120.0(8) . . ?
C15C C14C H14C 120.0 . . ?
C13C C14C H14C 120.0 . . ?
C14C C15C C16C 117.7(8) . . ?
C14C C15C H15C 121.1 . . ?
C16C C15C H15C 121.1 . . ?
N11C C16C C15C 122.7(8) . . ?
N11C C16C H16C 118.7 . . ?
C15C C16C H16C 118.7 . . ?
C22C C21C C26C 118.8(7) . . ?
C22C C21C C12C 125.7(7) . . ?
C26C C21C C12C 115.4(7) . . ?
F22C C22C C23C 116.2(7) . . ?
F22C C22C C21C 120.0(7) . . ?
C23C C22C C21C 123.7(8) . . ?
C22C C23C C24C 115.5(7) . . ?
C22C C23C H23C 122.2 . . ?
C24C C23C H23C 122.2 . . ?
F24C C24C C25C 118.6(8) . . ?
F24C C24C C23C 117.2(7) . . ?
C25C C24C C23C 124.3(8) . . ?
C24C C25C C26C 118.9(8) . . ?
C24C C25C H25C 120.6 . . ?
C26C C25C H25C 120.6 . . ?
C25C C26C C21C 118.7(7) . . ?
C25C C26C Ir1 126.5(6) . . ?
C21C C26C Ir1 114.8(6) . . ?
O3S N1S O2S 119.7(8) . . ?
O3S N1S O1S 120.7(7) . . ?
O2S N1S O1S 119.5(8) . . ?
N31S C32S C33S 180.0 . . ?
C32S C33S H33B 109.5 . . ?
C32S C33S H33C 109.5 . . ?
H33B C33S H33C 109.5 . . ?
C32S C33S H33D 109.5 . . ?
H33B C33S H33D 109.5 . . ?
H33C C33S H33D 109.5 . . ?
N11S C12S C13S 178.8(11) . . ?
C12S C13S H13D 109.5 . . ?
C12S C13S H13E 109.5 . . ?
H13D C13S H13E 109.5 . . ?
C12S C13S H13F 109.5 . . ?
H13D C13S H13F 109.5 . . ?
H13E C13S H13F 109.5 . . ?
N21S C22S C23S 178.7(11) . . ?
C22S C23S H23A 109.5 . . ?
C22S C23S H23D 109.5 . . ?
H23A C23S H23D 109.5 . . ?
C22S C23S H23E 109.5 . . ?
H23A C23S H23E 109.5 . . ?
H23D C23S H23E 109.5 . . ?
O1X C2X H2X1 109.5 . . ?
O1X C2X H2X2 109.5 . . ?
H2X1 C2X H2X2 109.5 . . ?
O1X C2X H2X3 109.5 . . ?
H2X1 C2X H2X3 109.5 . . ?
H2X2 C2X H2X3 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
C16A N11A C12A C13A 2.9(10) . . . . ?
Ir1 N11A C12A C13A -178.5(5) . . . . ?
C16A N11A C12A C23A -174.6(6) . . . . ?
Ir1 N11A C12A C23A 4.0(8) . . . . ?
N11A C12A C13A C14A -1.3(11) . . . . ?
C23A C12A C13A C14A 175.9(7) . . . . ?
C12A C13A C14A C15A -1.2(12) . . . . ?
C13A C14A C15A C16A 2.0(11) . . . . ?
C12A N11A C16A C15A -2.1(10) . . . . ?
Ir1 N11A C16A C15A 179.5(5) . . . . ?
C14A C15A C16A N11A -0.3(11) . . . . ?
C25A N21A N22A C23A -0.1(8) . . . . ?
C26A N21A N22A C23A 174.9(6) . . . . ?
C25A N21A N22A Ir1 -179.7(5) . . . . ?
C26A N21A N22A Ir1 -4.8(10) . . . . ?
N21A N22A C23A C24A -0.5(8) . . . . ?
Ir1 N22A C23A C24A 179.3(5) . . . . ?
N21A N22A C23A C12A 176.2(6) . . . . ?
Ir1 N22A C23A C12A -4.0(8) . . . . ?
N11A C12A C23A N22A 0.0(9) . . . . ?
C13A C12A C23A N22A -177.4(7) . . . . ?
N11A C12A C23A C24A 175.8(8) . . . . ?
C13A C12A C23A C24A -1.6(13) . . . . ?
N22A C23A C24A C25A 0.8(8) . . . . ?
C12A C23A C24A C25A -175.2(8) . . . . ?
N22A N21A C25A C24A 0.6(8) . . . . ?
C26A N21A C25A C24A -174.1(7) . . . . ?
C23A C24A C25A N21A -0.8(8) . . . . ?
C25A N21A C26A C51A 92.2(9) . . . . ?
N22A N21A C26A C51A -81.8(8) . . . . ?
C36A N31A C32A C33A 1.7(11) . . . . ?
C36A N31A C32A C43A -178.1(7) . . . . ?
N31A C32A C33A C34A -1.4(12) . . . . ?
C43A C32A C33A C34A 178.4(7) . . . . ?
C32A C33A C34A C35A 0.3(12) . . . . ?
C33A C34A C35A C36A 0.5(13) . . . . ?
C32A N31A C36A C35A -0.9(12) . . . . ?
C34A C35A C36A N31A -0.2(13) . . . . ?
C45A N41A N42A C43A 0.9(8) . . . . ?
C46A N41A N42A C43A 173.4(7) . . . . ?
N41A N42A C43A C44A -1.0(8) . . . . ?
N41A N42A C43A C32A -178.5(7) . . . . ?
N31A C32A C43A N42A 179.0(7) . . . . ?
C33A C32A C43A N42A -0.8(11) . . . . ?
N31A C32A C43A C44A 1.9(12) . . . . ?
C33A C32A C43A C44A -177.9(8) . . . . ?
N42A C43A C44A C45A 0.7(10) . . . . ?
C32A C43A C44A C45A 178.1(8) . . . . ?
N42A N41A C45A C44A -0.5(10) . . . . ?
C46A N41A C45A C44A -172.2(8) . . . . ?
C43A C44A C45A N41A -0.1(10) . . . . ?
N42A N41A C46A C52A -65.2(9) . . . . ?
C45A N41A C46A C52A 105.9(9) . . . . ?
N21A C26A C51A C56A -3.7(10) . . . . ?
N21A C26A C51A C52A 177.3(6) . . . . ?
C56A C51A C52A C53A 1.5(11) . . . . ?
C26A C51A C52A C53A -179.5(7) . . . . ?
C56A C51A C52A C46A -175.3(7) . . . . ?
C26A C51A C52A C46A 3.7(11) . . . . ?
N41A C46A C52A C53A -80.7(9) . . . . ?
N41A C46A C52A C51A 96.1(8) . . . . ?
C51A C52A C53A C54A -1.3(12) . . . . ?
C46A C52A C53A C54A 175.6(7) . . . . ?
C52A C53A C54A C55A -0.1(12) . . . . ?
C53A C54A C55A C56A 1.3(12) . . . . ?
C54A C55A C56A C51A -1.1(12) . . . . ?
C52A C51A C56A C55A -0.3(11) . . . . ?
C26A C51A C56A C55A -179.3(7) . . . . ?
C16B N11B C12B C13B 1.8(10) . . . . ?
Ir1 N11B C12B C13B 179.9(6) . . . . ?
C16B N11B C12B C21B -175.9(6) . . . . ?
Ir1 N11B C12B C21B 2.2(8) . . . . ?
N11B C12B C13B C14B -1.6(11) . . . . ?
C21B C12B C13B C14B 175.7(8) . . . . ?
C12B C13B C14B C15B 0.5(12) . . . . ?
C13B C14B C15B C16B 0.3(12) . . . . ?
C12B N11B C16B C15B -1.0(11) . . . . ?
Ir1 N11B C16B C15B -178.9(6) . . . . ?
C14B C15B C16B N11B -0.1(12) . . . . ?
N11B C12B C21B C22B 177.7(7) . . . . ?
C13B C12B C21B C22B 0.2(13) . . . . ?
N11B C12B C21B C26B 1.8(9) . . . . ?
C13B C12B C21B C26B -175.7(8) . . . . ?
C26B C21B C22B C23B 2.0(12) . . . . ?
C12B C21B C22B C23B -173.8(7) . . . . ?
C26B C21B C22B F22B -178.9(7) . . . . ?
C12B C21B C22B F22B 5.3(12) . . . . ?
F22B C22B C23B C24B -179.1(7) . . . . ?
C21B C22B C23B C24B 0.0(12) . . . . ?
C22B C23B C24B F24B 179.1(7) . . . . ?
C22B C23B C24B C25B -1.7(12) . . . . ?
F24B C24B C25B C26B -179.5(7) . . . . ?
C23B C24B C25B C26B 1.2(12) . . . . ?
C24B C25B C26B C21B 0.8(11) . . . . ?
C24B C25B C26B Ir1 179.4(6) . . . . ?
C22B C21B C26B C25B -2.4(11) . . . . ?
C12B C21B C26B C25B 173.8(7) . . . . ?
C22B C21B C26B Ir1 178.9(6) . . . . ?
C12B C21B C26B Ir1 -4.9(8) . . . . ?
C16C N11C C12C C13C 4.1(11) . . . . ?
Ir1 N11C C12C C13C -173.0(6) . . . . ?
C16C N11C C12C C21C -175.0(6) . . . . ?
Ir1 N11C C12C C21C 7.9(8) . . . . ?
N11C C12C C13C C14C -2.7(12) . . . . ?
C21C C12C C13C C14C 176.2(8) . . . . ?
C12C C13C C14C C15C -0.6(12) . . . . ?
C13C C14C C15C C16C 2.5(12) . . . . ?
C12C N11C C16C C15C -2.2(11) . . . . ?
Ir1 N11C C16C C15C 174.7(6) . . . . ?
C14C C15C C16C N11C -1.1(12) . . . . ?
N11C C12C C21C C22C 175.0(7) . . . . ?
C13C C12C C21C C22C -4.0(13) . . . . ?
N11C C12C C21C C26C -1.4(9) . . . . ?
C13C C12C C21C C26C 179.5(8) . . . . ?
C26C C21C C22C F22C -179.2(6) . . . . ?
C12C C21C C22C F22C 4.5(12) . . . . ?
C26C C21C C22C C23C 2.8(12) . . . . ?
C12C C21C C22C C23C -173.5(7) . . . . ?
F22C C22C C23C C24C 179.1(7) . . . . ?
C21C C22C C23C C24C -2.8(12) . . . . ?
C22C C23C C24C F24C -179.7(7) . . . . ?
C22C C23C C24C C25C 1.0(12) . . . . ?
F24C C24C C25C C26C -178.5(7) . . . . ?
C23C C24C C25C C26C 0.8(12) . . . . ?
C24C C25C C26C C21C -0.9(11) . . . . ?
C24C C25C C26C Ir1 -179.1(6) . . . . ?
C22C C21C C26C C25C -0.8(11) . . . . ?
C12C C21C C26C C25C 175.9(7) . . . . ?
C22C C21C C26C Ir1 177.6(6) . . . . ?
C12C C21C C26C Ir1 -5.7(8) . . . . ?

_refine_diff_density_max         2.438
_refine_diff_density_min         -1.639
_refine_diff_density_rms         0.181

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'MeCN, MeOH'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_p-1
_database_code_depnum_ccdc_archive 'CCDC 1476476'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-06-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C104 H89 F8 Ir2 N20 O7.50'
_chemical_formula_weight         2275.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   11.7521(3)
_cell_length_b                   12.3798(4)
_cell_length_c                   34.4727(10)
_cell_angle_alpha                86.2490(10)
_cell_angle_beta                 85.957(2)
_cell_angle_gamma                71.7910(10)
_cell_volume                     4747.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9848
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      25.05

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_F_000             2278
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.886
_shelx_estimated_absorpt_T_min   0.596
_shelx_estimated_absorpt_T_max   0.846
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4214
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57475
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         1.186
_diffrn_reflns_theta_max         25.085
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             16688
_reflns_number_gt                12861
_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 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
  Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.

 The structure consists of two Ir(III) complex monocations with two NO3-
 anions, as well as two acetonitrile and two diethyl ether solvent
 molecules (one diethyl ether is half occupancy). 

 The use of global SIMU and/or DELU commands was required to achieve a
 chemically consistent model.

 The half occupancy diethyl ether molecule lies on an inversion centre,
 such that two orientations of the molecules lie in the same position and 
 share 4 atom positions; one molecule is defined as C72'-C51'-O51S-C72S-C73S,
 and the other as C73S-C72S-O51S-C51'-C72'. The command SAME was used to
 make the moelcule behave more similarly to the whole occupancy diethyl ether.
 Due to the modelling of the disorder, the cif check reports an alert of close
 H contacts between H23C...H73C. This is an unfortunate consequence of our best 
 attempt to model the disordered the diethyl ether molecule.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1457P)²+60.1492P] 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         16688
_refine_ls_number_parameters     1270
_refine_ls_number_restraints     1209
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.2386
_refine_ls_wR_factor_gt          0.2106
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_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 0.30116(3) 0.42711(3) 0.11130(2) 0.00900(15) Uani 1 1 d . . . . .
Ir2 Ir 0.18695(3) 1.06484(3) 0.60643(2) 0.00698(14) Uani 1 1 d . . . . .
N11A N 0.3522(8) 0.2507(7) 0.1304(3) 0.0143(14) Uani 1 1 d . U . . .
C12A C 0.2999(9) 0.2268(9) 0.1644(3) 0.0111(13) Uani 1 1 d . U . . .
C13A C 0.3253(10) 0.1169(9) 0.1819(3) 0.0134(15) Uani 1 1 d . U . . .
H13A H 0.2910 0.1039 0.2068 0.016 Uiso 1 1 calc R U . . .
C14A C 0.4013(10) 0.0291(10) 0.1616(3) 0.0165(16) Uani 1 1 d . U . . .
H14A H 0.4178 -0.0472 0.1716 0.020 Uiso 1 1 calc R U . . .
C15A C 0.4537(10) 0.0529(10) 0.1263(3) 0.0182(16) Uani 1 1 d . U . . .
H15A H 0.5073 -0.0072 0.1121 0.022 Uiso 1 1 calc R U . . .
C16A C 0.4285(10) 0.1634(9) 0.1118(3) 0.0181(16) Uani 1 1 d . U . . .
H16A H 0.4665 0.1782 0.0877 0.022 Uiso 1 1 calc R U . . .
N21A N 0.0957(8) 0.4963(8) 0.1827(3) 0.0115(12) Uani 1 1 d . U . . .
N22A N 0.1858(8) 0.4246(8) 0.1620(2) 0.0106(13) Uani 1 1 d . U . . .
C23A C 0.2072(9) 0.3243(9) 0.1834(3) 0.0093(13) Uani 1 1 d . U . . .
C24A C 0.1367(9) 0.3318(9) 0.2163(3) 0.0110(14) Uani 1 1 d . U . . .
H24A H 0.1355 0.2735 0.2355 0.013 Uiso 1 1 calc R U . . .
C25A C 0.0652(9) 0.4466(9) 0.2154(3) 0.0116(15) Uani 1 1 d . U . . .
H25A H 0.0059 0.4823 0.2347 0.014 Uiso 1 1 calc R U . . .
C26A C 0.0436(9) 0.6142(9) 0.1689(3) 0.0116(14) Uani 1 1 d . U . . .
H26A H -0.0429 0.6397 0.1769 0.014 Uiso 1 1 calc R U . . .
H26B H 0.0509 0.6183 0.1401 0.014 Uiso 1 1 calc R U . . .
N31A N 0.1519(8) 0.4514(8) 0.3854(3) 0.0172(14) Uani 1 1 d . U . . .
C32A C 0.1805(10) 0.4613(9) 0.3472(3) 0.0156(13) Uani 1 1 d . U . . .
C33A C 0.1724(10) 0.3835(9) 0.3220(3) 0.0154(15) Uani 1 1 d . U . . .
H33A H 0.1935 0.3921 0.2951 0.019 Uiso 1 1 calc R U . . .
C34A C 0.1335(10) 0.2918(10) 0.3354(3) 0.0166(15) Uani 1 1 d . U . . .
H34A H 0.1274 0.2377 0.3180 0.020 Uiso 1 1 calc R U . . .
C35A C 0.1041(10) 0.2819(10) 0.3743(3) 0.0191(16) Uani 1 1 d . U . . .
H35A H 0.0775 0.2204 0.3847 0.023 Uiso 1 1 calc R U . . .
C36A C 0.1141(10) 0.3639(10) 0.3981(3) 0.0192(15) Uani 1 1 d . U . . .
H36A H 0.0929 0.3574 0.4251 0.023 Uiso 1 1 calc R U . . .
N41A N 0.2768(8) 0.6707(7) 0.2940(3) 0.0139(12) Uani 1 1 d . U . . .
N42A N 0.2586(8) 0.5683(7) 0.2968(3) 0.0130(13) Uani 1 1 d . U . . .
C43A C 0.2143(10) 0.5623(9) 0.3339(3) 0.0157(13) Uani 1 1 d . U . . .
C44A C 0.2080(10) 0.6581(9) 0.3535(3) 0.0163(15) Uani 1 1 d . U . . .
H44A H 0.1805 0.6732 0.3797 0.020 Uiso 1 1 calc R U . . .
C45A C 0.2495(10) 0.7268(9) 0.3274(3) 0.0155(15) Uani 1 1 d . U . . .
H45A H 0.2575 0.7990 0.3318 0.019 Uiso 1 1 calc R U . . .
C46A C 0.3252(10) 0.7076(9) 0.2575(3) 0.0136(14) Uani 1 1 d . U . . .
H46A H 0.3958 0.6449 0.2484 0.016 Uiso 1 1 calc R U . . .
H46B H 0.3532 0.7729 0.2621 0.016 Uiso 1 1 calc R U . . .
C51A C 0.1128(10) 0.8904(9) 0.1827(3) 0.0139(14) Uani 1 1 d . U . . .
C52A C 0.0655(9) 0.8081(9) 0.1702(3) 0.0127(14) Uani 1 1 d . U . . .
H52A H 0.0060 0.8305 0.1514 0.015 Uiso 1 1 calc R U . . .
C53A C 0.1024(9) 0.6945(9) 0.1843(3) 0.0110(13) Uani 1 1 d . U . . .
C54A C 0.1869(9) 0.6617(9) 0.2118(3) 0.0115(14) Uani 1 1 d . U . . .
H54A H 0.2120 0.5851 0.2218 0.014 Uiso 1 1 calc R U . . .
C55A C 0.2372(9) 0.7422(9) 0.2255(3) 0.0118(13) Uani 1 1 d . U . . .
C56A C 0.2017(9) 0.8520(9) 0.2102(3) 0.0114(14) Uani 1 1 d . U . . .
H56A H 0.2385 0.9042 0.2184 0.014 Uiso 1 1 calc R U . . .
C57A C 0.0756(11) 1.0097(10) 0.1660(4) 0.024(2) Uani 1 1 d . U . . .
H57A H 0.1312 1.0168 0.1442 0.036 Uiso 1 1 calc R U . . .
H57B H 0.0768 1.0617 0.1861 0.036 Uiso 1 1 calc R U . . .
H57C H -0.0057 1.0289 0.1568 0.036 Uiso 1 1 calc R U . . .
N11B N 0.1942(9) 0.3947(10) 0.0717(3) 0.0269(16) Uani 1 1 d . U . . .
C12B C 0.2458(12) 0.3728(12) 0.0350(4) 0.0292(15) Uani 1 1 d . U . . .
C13B C 0.1764(13) 0.3513(14) 0.0069(4) 0.0370(18) Uani 1 1 d . U . . .
H13B H 0.2105 0.3324 -0.0186 0.044 Uiso 1 1 calc R U . . .
C14B C 0.0604(13) 0.3572(14) 0.0159(4) 0.0407(19) Uani 1 1 d . U . . .
H14B H 0.0129 0.3488 -0.0042 0.049 Uiso 1 1 calc R U . . .
C15B C 0.0077(13) 0.3752(14) 0.0537(4) 0.0359(19) Uani 1 1 d . U . . .
H15B H -0.0713 0.3732 0.0608 0.043 Uiso 1 1 calc R U . . .
C16B C 0.0828(12) 0.3964(13) 0.0800(4) 0.0320(18) Uani 1 1 d . U . . .
H16B H 0.0510 0.4132 0.1058 0.038 Uiso 1 1 calc R U . . .
F22B F 0.4057(8) 0.3240(8) -0.0355(2) 0.0423(19) Uani 1 1 d . U . . .
C21B C 0.3742(11) 0.3719(11) 0.0309(3) 0.0235(14) Uani 1 1 d . U . . .
C22B C 0.4490(12) 0.3472(12) -0.0026(4) 0.0272(15) Uani 1 1 d . U . . .
C23B C 0.5660(11) 0.3501(11) -0.0038(4) 0.0268(16) Uani 1 1 d . U . . .
H23B H 0.6163 0.3344 -0.0268 0.032 Uiso 1 1 calc R U . . .
C24B C 0.6063(11) 0.3762(11) 0.0294(4) 0.0238(15) Uani 1 1 d . U . . .
C25B C 0.5351(10) 0.4015(10) 0.0637(3) 0.0191(16) Uani 1 1 d . U . . .
H25B H 0.5666 0.4209 0.0859 0.023 Uiso 1 1 calc R U . . .
C26B C 0.4184(10) 0.3983(10) 0.0652(3) 0.0163(15) Uani 1 1 d . U . . .
F24B F 0.7196(6) 0.3802(7) 0.0279(2) 0.0319(16) Uani 1 1 d . U . . .
N11C N 0.4112(8) 0.4723(9) 0.1455(3) 0.0191(14) Uani 1 1 d . U . . .
C12C C 0.4079(11) 0.5838(10) 0.1427(4) 0.0213(14) Uani 1 1 d . U . . .
C13C C 0.4794(11) 0.6187(12) 0.1671(4) 0.0276(17) Uani 1 1 d . U . . .
H13C H 0.4807 0.6952 0.1651 0.033 Uiso 1 1 calc R U . . .
C14C C 0.5478(11) 0.5428(12) 0.1940(4) 0.0300(17) Uani 1 1 d . U . . .
H14C H 0.5945 0.5674 0.2108 0.036 Uiso 1 1 calc R U . . .
C15C C 0.5480(11) 0.4324(12) 0.1963(4) 0.0267(17) Uani 1 1 d . U . . .
H15C H 0.5965 0.3788 0.2141 0.032 Uiso 1 1 calc R U . . .
C16C C 0.4764(10) 0.3995(11) 0.1723(4) 0.0217(16) Uani 1 1 d . U . . .
H16C H 0.4732 0.3237 0.1748 0.026 Uiso 1 1 calc R U . . .
F22C F 0.3759(8) 0.8237(6) 0.1191(3) 0.0416(18) Uani 1 1 d . U . . .
C21C C 0.3263(11) 0.6542(10) 0.1127(4) 0.0230(14) Uani 1 1 d . U . . .
C22C C 0.3093(12) 0.7667(11) 0.1034(4) 0.0297(15) Uani 1 1 d . U . . .
C23C C 0.2227(12) 0.8276(12) 0.0778(4) 0.0327(17) Uani 1 1 d . U . . .
H23C H 0.2089 0.9065 0.0717 0.039 Uiso 1 1 calc R U . . .
C24C C 0.1581(12) 0.7676(11) 0.0619(4) 0.0305(16) Uani 1 1 d . U . . .
C25C C 0.1756(11) 0.6544(11) 0.0692(3) 0.0235(17) Uani 1 1 d . U . . .
H25C H 0.1317 0.6166 0.0561 0.028 Uiso 1 1 calc R U . . .
C26C C 0.2585(11) 0.5941(10) 0.0962(3) 0.0196(15) Uani 1 1 d . U . . .
F24C F 0.0800(8) 0.8271(7) 0.0352(2) 0.045(2) Uani 1 1 d . U . . .
N11D N 0.1455(8) 1.2415(7) 0.6228(3) 0.0111(13) Uani 1 1 d . U . . .
C12D C 0.1119(9) 1.2585(9) 0.6609(3) 0.0136(13) Uani 1 1 d . U . . .
C13D C 0.0976(10) 1.3654(9) 0.6765(3) 0.0151(15) Uani 1 1 d . U . . .
H13D H 0.0697 1.3795 0.7028 0.018 Uiso 1 1 calc R U . . .
C14D C 0.1253(10) 1.4491(9) 0.6523(3) 0.0159(15) Uani 1 1 d . U . . .
H14D H 0.1200 1.5203 0.6623 0.019 Uiso 1 1 calc R U . . .
C15D C 0.1607(9) 1.4284(9) 0.6135(3) 0.0137(15) Uani 1 1 d . U . . .
H15D H 0.1776 1.4861 0.5968 0.016 Uiso 1 1 calc R U . . .
C16D C 0.1713(9) 1.3230(9) 0.5992(3) 0.0130(15) Uani 1 1 d . U . . .
H16D H 0.1969 1.3084 0.5728 0.016 Uiso 1 1 calc R U . . .
N21D N 0.0884(8) 0.9903(7) 0.6917(3) 0.0104(12) Uani 1 1 d . U . . .
N22D N 0.1162(7) 1.0657(7) 0.6661(3) 0.0101(13) Uani 1 1 d . U . . .
C23D C 0.0929(9) 1.1632(9) 0.6833(3) 0.0121(13) Uani 1 1 d . U . . .
C24D C 0.0464(9) 1.1489(9) 0.7214(3) 0.0126(14) Uani 1 1 d . U . . .
H24D H 0.0192 1.2052 0.7403 0.015 Uiso 1 1 calc R U . . .
C25D C 0.0480(9) 1.0391(9) 0.7258(3) 0.0128(14) Uani 1 1 d . U . . .
H25D H 0.0248 1.0030 0.7488 0.015 Uiso 1 1 calc R U . . .
C26D C 0.1121(9) 0.8718(9) 0.6830(3) 0.0114(14) Uani 1 1 d . U . . .
H26C H 0.0956 0.8674 0.6554 0.014 Uiso 1 1 calc R U . . .
H26D H 0.0572 0.8396 0.6995 0.014 Uiso 1 1 calc R U . . .
N31D N 0.2136(9) 1.0407(9) 0.8718(3) 0.0269(16) Uani 1 1 d . U . . .
C32D C 0.2636(10) 0.9444(11) 0.8534(4) 0.0230(15) Uani 1 1 d . U . . .
C33D C 0.2573(10) 0.8413(11) 0.8679(4) 0.0245(17) Uani 1 1 d . U . . .
H33D H 0.2948 0.7754 0.8536 0.029 Uiso 1 1 calc R U . . .
C34D C 0.1976(11) 0.8313(12) 0.9028(4) 0.0299(18) Uani 1 1 d . U . . .
H34D H 0.1940 0.7592 0.9130 0.036 Uiso 1 1 calc R U . . .
C35D C 0.1426(12) 0.9294(12) 0.9229(4) 0.0334(19) Uani 1 1 d . U . . .
H35D H 0.0981 0.9267 0.9468 0.040 Uiso 1 1 calc R U . . .
C36D C 0.1544(11) 1.0309(12) 0.9071(4) 0.0306(18) Uani 1 1 d . U . . .
H36D H 0.1197 1.0975 0.9214 0.037 Uiso 1 1 calc R U . . .
N41D N 0.4473(8) 0.9033(8) 0.7657(3) 0.0170(13) Uani 1 1 d . U . . .
N42D N 0.3981(8) 0.8647(8) 0.7982(3) 0.0179(14) Uani 1 1 d . U . . .
C43D C 0.3279(10) 0.9574(10) 0.8154(3) 0.0194(14) Uani 1 1 d . U . . .
C44D C 0.3300(10) 1.0548(11) 0.7938(3) 0.0203(16) Uani 1 1 d . U . . .
H44D H 0.2860 1.1311 0.7994 0.024 Uiso 1 1 calc R U . . .
C45D C 0.4097(10) 1.0184(10) 0.7621(3) 0.0189(16) Uani 1 1 d . U . . .
H45D H 0.4330 1.0647 0.7421 0.023 Uiso 1 1 calc R U . . .
C46D C 0.5147(10) 0.8241(10) 0.7374(3) 0.0172(15) Uani 1 1 d . U . . .
H46C H 0.5755 0.7609 0.7506 0.021 Uiso 1 1 calc R U . . .
H46D H 0.5573 0.8630 0.7183 0.021 Uiso 1 1 calc R U . . .
C51D C 0.2834(10) 0.6910(9) 0.6779(3) 0.0134(15) Uani 1 1 d . U . . .
H51D H 0.2312 0.6616 0.6651 0.016 Uiso 1 1 calc R U . . .
C52D C 0.2401(9) 0.8019(9) 0.6898(3) 0.0111(13) Uani 1 1 d . U . . .
C53D C 0.3175(9) 0.8440(9) 0.7095(3) 0.0114(14) Uani 1 1 d . U . . .
H53D H 0.2900 0.9195 0.7181 0.014 Uiso 1 1 calc R U . . .
C54D C 0.4330(10) 0.7762(9) 0.7163(3) 0.0147(13) Uani 1 1 d . U . . .
C55D C 0.4729(10) 0.6664(9) 0.7038(3) 0.0158(15) Uani 1 1 d . U . . .
H55D H 0.5523 0.6205 0.7089 0.019 Uiso 1 1 calc R U . . .
C56D C 0.4003(10) 0.6199(9) 0.6839(3) 0.0151(14) Uani 1 1 d . U . . .
C57D C 0.4438(10) 0.5003(10) 0.6706(4) 0.021(2) Uani 1 1 d . U . . .
H57D H 0.3965 0.4935 0.6491 0.032 Uiso 1 1 calc R U . . .
H57E H 0.4350 0.4476 0.6922 0.032 Uiso 1 1 calc R U . . .
H57F H 0.5285 0.4815 0.6617 0.032 Uiso 1 1 calc R U . . .
N11E N 0.0250(8) 1.0948(7) 0.5826(3) 0.0103(13) Uani 1 1 d . U . . .
C12E C 0.0228(10) 1.1164(9) 0.5438(3) 0.0125(13) Uani 1 1 d . U . . .
C13E C -0.0857(10) 1.1305(9) 0.5247(3) 0.0157(15) Uani 1 1 d . U . . .
H13E H -0.0897 1.1491 0.4975 0.019 Uiso 1 1 calc R U . . .
C14E C -0.1833(10) 1.1169(10) 0.5459(3) 0.0169(15) Uani 1 1 d . U . . .
H14E H -0.2543 1.1226 0.5332 0.020 Uiso 1 1 calc R U . . .
C15E C -0.1796(10) 1.0951(9) 0.5853(3) 0.0144(15) Uani 1 1 d . U . . .
H15E H -0.2479 1.0874 0.6003 0.017 Uiso 1 1 calc R U . . .
C16E C -0.0739(9) 1.0844(9) 0.6029(3) 0.0125(15) Uani 1 1 d . U . . .
H16E H -0.0708 1.0692 0.6302 0.015 Uiso 1 1 calc R U . . .
F22E F 0.0724(6) 1.1668(6) 0.46036(19) 0.0259(15) Uani 1 1 d . U . . .
C21E C 0.1368(10) 1.1204(9) 0.5248(3) 0.0151(13) Uani 1 1 d . U . . .
C22E C 0.1605(10) 1.1438(10) 0.4862(3) 0.0189(15) Uani 1 1 d . U . . .
C23E C 0.2710(11) 1.1497(10) 0.4711(4) 0.0205(16) Uani 1 1 d . U . . .
H23E H 0.2842 1.1675 0.4442 0.025 Uiso 1 1 calc R U . . .
C24E C 0.3615(10) 1.1284(10) 0.4970(3) 0.0183(15) Uani 1 1 d . U . . .
C25E C 0.3443(11) 1.0987(10) 0.5360(3) 0.0196(16) Uani 1 1 d . U . . .
H25E H 0.4089 1.0817 0.5528 0.024 Uiso 1 1 calc R U . . .
C26E C 0.2328(10) 1.0940(10) 0.5505(3) 0.0182(16) Uani 1 1 d . U . . .
F24E F 0.4672(6) 1.1339(6) 0.4825(2) 0.0275(16) Uani 1 1 d . U . . .
N11F N 0.3578(8) 1.0182(7) 0.6242(3) 0.0113(13) Uani 1 1 d . U . . .
C12F C 0.4296(10) 0.9134(9) 0.6169(3) 0.0141(13) Uani 1 1 d . U . . .
C13F C 0.5489(10) 0.8768(10) 0.6262(3) 0.0191(15) Uani 1 1 d . U . . .
H13F H 0.5977 0.8015 0.6210 0.023 Uiso 1 1 calc R U . . .
C14F C 0.5961(11) 0.9485(10) 0.6427(3) 0.0210(16) Uani 1 1 d . U . . .
H14F H 0.6782 0.9238 0.6487 0.025 Uiso 1 1 calc R U . . .
C15F C 0.5242(10) 1.0586(10) 0.6510(3) 0.0190(16) Uani 1 1 d . U . . .
H15F H 0.5558 1.1100 0.6626 0.023 Uiso 1 1 calc R U . . .
C16F C 0.4080(10) 1.0895(10) 0.6419(3) 0.0156(15) Uani 1 1 d . U . . .
H16F H 0.3578 1.1637 0.6479 0.019 Uiso 1 1 calc R U . . .
F22F F 0.5326(6) 0.6767(6) 0.5932(2) 0.0286(16) Uani 1 1 d . U . . .
C21F C 0.3695(10) 0.8407(9) 0.5993(3) 0.0152(13) Uani 1 1 d . U . . .
C22F C 0.4163(11) 0.7294(10) 0.5885(3) 0.0198(14) Uani 1 1 d . U . . .
C23F C 0.3519(11) 0.6703(10) 0.5740(3) 0.0203(15) Uani 1 1 d . U . . .
H23F H 0.3871 0.5934 0.5672 0.024 Uiso 1 1 calc R U . . .
C24F C 0.2307(11) 0.7276(9) 0.5696(3) 0.0184(15) Uani 1 1 d . U . . .
C25F C 0.1751(10) 0.8376(9) 0.5786(3) 0.0154(15) Uani 1 1 d . U . . .
H25F H 0.0923 0.8730 0.5746 0.018 Uiso 1 1 calc R U . . .
C26F C 0.2434(10) 0.8962(9) 0.5937(3) 0.0141(15) Uani 1 1 d . U . . .
F24F F 0.1620(7) 0.6681(6) 0.5559(2) 0.0294(16) Uani 1 1 d . U . . .
C1S C 0.496(2) 0.329(2) 0.5724(7) 0.095(6) Uani 1 1 d D U . . .
H1S1 H 0.4729 0.3964 0.5882 0.142 Uiso 1 1 calc R U . . .
H1S2 H 0.5830 0.2921 0.5731 0.142 Uiso 1 1 calc R U . . .
H1S3 H 0.4541 0.2757 0.5829 0.142 Uiso 1 1 calc R U . . .
C2S C 0.4648(18) 0.3632(18) 0.5325(6) 0.071(4) Uani 1 1 d D U . . .
H2S1 H 0.4983 0.4248 0.5232 0.085 Uiso 1 1 calc R U . . .
H2S2 H 0.5008 0.2977 0.5158 0.085 Uiso 1 1 calc R U . . .
O3S O 0.3368(13) 0.4022(11) 0.5291(4) 0.069(3) Uani 1 1 d D U . . .
C4S C 0.299(2) 0.4485(17) 0.4934(6) 0.068(4) Uani 1 1 d . U . . .
H4S1 H 0.3412 0.3959 0.4728 0.081 Uiso 1 1 calc R U . . .
H4S2 H 0.3171 0.5213 0.4882 0.081 Uiso 1 1 calc R U . . .
C5S C 0.167(2) 0.468(2) 0.4935(7) 0.083(5) Uani 1 1 d . U . . .
H5S1 H 0.1497 0.3967 0.5003 0.125 Uiso 1 1 calc R U . . .
H5S2 H 0.1383 0.4971 0.4677 0.125 Uiso 1 1 calc R U . . .
H5S3 H 0.1257 0.5244 0.5128 0.125 Uiso 1 1 calc R U . . .
N11S N 0.2473(9) 0.3680(9) 0.7522(3) 0.025(2) Uani 1 1 d . U . . .
O11S O 0.2181(9) 0.4713(8) 0.7410(3) 0.043(3) Uani 1 1 d . U . . .
O12S O 0.3535(10) 0.3068(10) 0.7475(4) 0.063(3) Uani 1 1 d . U . . .
O13S O 0.1719(9) 0.3282(8) 0.7673(3) 0.040(2) Uani 1 1 d . U . . .
N21S N 0.7882(8) 0.9684(8) 0.7140(3) 0.0139(18) Uani 1 1 d . U . . .
O21S O 0.8617(7) 0.8981(6) 0.7369(2) 0.0145(16) Uani 1 1 d . U . . .
O22S O 0.8270(7) 0.9862(6) 0.6799(2) 0.0168(17) Uani 1 1 d . U . . .
O23S O 0.6850(7) 1.0181(7) 0.7257(2) 0.0206(18) Uani 1 1 d . U . . .
N31S N 0.1323(13) 0.6067(13) 0.8511(4) 0.054(4) Uani 1 1 d . U . . .
C32S C 0.1397(12) 0.6572(13) 0.8216(4) 0.033(3) Uani 1 1 d . U . . .
C33S C 0.1462(11) 0.7191(12) 0.7843(4) 0.028(3) Uani 1 1 d . U . . .
H33B H 0.1823 0.6646 0.7641 0.043 Uiso 1 1 calc R U . . .
H33C H 0.1955 0.7691 0.7863 0.043 Uiso 1 1 calc R U . . .
H33E H 0.0653 0.7649 0.7774 0.043 Uiso 1 1 calc R U . . .
N41S N 0.8916(13) 0.6822(16) 0.0792(5) 0.065(4) Uani 1 1 d . U . . .
C42S C 0.8141(15) 0.6829(19) 0.1012(6) 0.060(4) Uani 1 1 d . U . . .
C43S C 0.7132(15) 0.7054(18) 0.1300(6) 0.062(5) Uani 1 1 d . U . . .
H43A H 0.7186 0.7625 0.1476 0.093 Uiso 1 1 calc R U . . .
H43B H 0.7157 0.6348 0.1451 0.093 Uiso 1 1 calc R U . . .
H43C H 0.6378 0.7337 0.1168 0.093 Uiso 1 1 calc R U . . .
C73S C 0.237(4) 0.070(7) 0.017(2) 0.157(13) Uiso 0.25 1 d D U P A 1
H73A H 0.1643 0.0724 0.0041 0.235 Uiso 0.25 1 calc R U P A 1
H73B H 0.2337 0.1474 0.0227 0.235 Uiso 0.25 1 calc R U P A 1
H73C H 0.2437 0.0227 0.0409 0.235 Uiso 0.25 1 calc R U P A 1
C72S C 0.343(3) 0.022(3) -0.0096(11) 0.156(9) Uiso 0.5 1 d D U P A 1
H72A H 0.3467 -0.0565 -0.0160 0.188 Uiso 0.5 1 calc R U P A 1
H72B H 0.3371 0.0688 -0.0341 0.188 Uiso 0.5 1 calc R U P A 1
O51S O 0.449(2) 0.019(3) 0.0103(9) 0.153(9) Uiso 0.5 1 d D U P A 1
C73' C 0.237(4) 0.070(7) 0.017(2) 0.157(13) Uiso 0.25 1 d . U P B 2
H73D H 0.1643 0.0727 0.0041 0.235 Uiso 0.25 1 calc R U P B 2
H73E H 0.2339 0.1473 0.0227 0.235 Uiso 0.25 1 calc R U P B 2
H73F H 0.2435 0.0225 0.0408 0.235 Uiso 0.25 1 calc R U P B 2
C72' C 0.343(3) 0.022(3) -0.0096(11) 0.156(9) Uiso 0.5 1 d . U P B 2
H72C H 0.2711 0.0500 0.0078 0.234 Uiso 0.5 1 calc R U P B 2
H72D H 0.3494 -0.0556 -0.0169 0.234 Uiso 0.5 1 calc R U P B 2
H72E H 0.3357 0.0718 -0.0330 0.234 Uiso 0.5 1 calc R U P B 2
C51' C 0.449(2) 0.019(3) 0.0103(9) 0.153(9) Uiso 0.5 1 d . U P B 2
H51A H 0.4394 0.0971 0.0179 0.183 Uiso 0.5 1 calc R U P B 2
H51B H 0.4523 -0.0295 0.0344 0.183 Uiso 0.5 1 calc R 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 C26B 2.002(10) . ?
Ir1 C26C 2.011(12) . ?
Ir1 N11C 2.032(9) . ?
Ir1 N11B 2.057(10) . ?
Ir1 N22A 2.141(8) . ?
Ir1 N11A 2.148(9) . ?
Ir2 C26E 2.007(11) . ?
Ir2 N11F 2.036(9) . ?
Ir2 N11E 2.043(9) . ?
Ir2 C26F 2.051(11) . ?
Ir2 N22D 2.164(9) . ?
Ir2 N11D 2.191(8) . ?
N11A C16A 1.336(14) . ?
N11A C12A 1.342(14) . ?
C12A C13A 1.402(15) . ?
C12A C23A 1.501(15) . ?
C13A C14A 1.368(16) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.379(16) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.374(15) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
N21A C25A 1.329(13) . ?
N21A N22A 1.344(12) . ?
N21A C26A 1.457(13) . ?
N22A C23A 1.363(13) . ?
C23A C24A 1.349(15) . ?
C24A C25A 1.407(15) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C26A C53A 1.516(15) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
N31A C36A 1.331(15) . ?
N31A C32A 1.342(14) . ?
C32A C33A 1.368(16) . ?
C32A C43A 1.463(16) . ?
C33A C34A 1.391(16) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.371(16) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.384(17) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
N41A N42A 1.347(12) . ?
N41A C45A 1.348(15) . ?
N41A C46A 1.451(14) . ?
N42A C43A 1.353(15) . ?
C43A C44A 1.382(16) . ?
C44A C45A 1.367(16) . ?
C44A H44A 0.9500 . ?
C45A H45A 0.9500 . ?
C46A C55A 1.513(15) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C51A C52A 1.406(16) . ?
C51A C56A 1.409(15) . ?
C51A C57A 1.491(15) . ?
C52A C53A 1.401(15) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.372(15) . ?
C54A C55A 1.426(16) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.373(14) . ?
C56A H56A 0.9500 . ?
C57A H57A 0.9800 . ?
C57A H57B 0.9800 . ?
C57A H57C 0.9800 . ?
N11B C16B 1.314(16) . ?
N11B C12B 1.371(16) . ?
C12B C13B 1.399(19) . ?
C12B C21B 1.502(17) . ?
C13B C14B 1.356(19) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.41(2) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.400(18) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
F22B C22B 1.359(15) . ?
C21B C22B 1.392(17) . ?
C21B C26B 1.420(17) . ?
C22B C23B 1.383(18) . ?
C23B C24B 1.362(18) . ?
C23B H23B 0.9500 . ?
C24B F24B 1.344(14) . ?
C24B C25B 1.394(16) . ?
C25B C26B 1.382(16) . ?
C25B H25B 0.9500 . ?
N11C C16C 1.347(16) . ?
N11C C12C 1.365(16) . ?
C12C C13C 1.405(17) . ?
C12C C21C 1.500(18) . ?
C13C C14C 1.382(19) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.363(19) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.382(17) . ?
C15C H15C 0.9500 . ?
C16C H16C 0.9500 . ?
F22C C22C 1.363(17) . ?
C21C C22C 1.363(18) . ?
C21C C26C 1.414(18) . ?
C22C C23C 1.39(2) . ?
C23C C24C 1.38(2) . ?
C23C H23C 0.9500 . ?
C24C F24C 1.357(15) . ?
C24C C25C 1.361(18) . ?
C25C C26C 1.398(17) . ?
C25C H25C 0.9500 . ?
N11D C16D 1.348(13) . ?
N11D C12D 1.356(14) . ?
C12D C13D 1.416(15) . ?
C12D C23D 1.435(15) . ?
C13D C14D 1.392(16) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.386(16) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.391(15) . ?
C15D H15D 0.9500 . ?
C16D H16D 0.9500 . ?
N21D N22D 1.341(12) . ?
N21D C25D 1.343(14) . ?
N21D C26D 1.453(14) . ?
N22D C23D 1.322(14) . ?
C23D C24D 1.409(15) . ?
C24D C25D 1.351(16) . ?
C24D H24D 0.9500 . ?
C25D H25D 0.9500 . ?
C26D C52D 1.510(14) . ?
C26D H26C 0.9900 . ?
C26D H26D 0.9900 . ?
N31D C32D 1.333(16) . ?
N31D C36D 1.377(16) . ?
C32D C33D 1.362(18) . ?
C32D C43D 1.493(17) . ?
C33D C34D 1.368(18) . ?
C33D H33D 0.9500 . ?
C34D C35D 1.39(2) . ?
C34D H34D 0.9500 . ?
C35D C36D 1.38(2) . ?
C35D H35D 0.9500 . ?
C36D H36D 0.9500 . ?
N41D N42D 1.353(13) . ?
N41D C45D 1.353(15) . ?
N41D C46D 1.441(15) . ?
N42D C43D 1.332(16) . ?
C43D C44D 1.381(17) . ?
C44D C45D 1.388(18) . ?
C44D H44D 0.9500 . ?
C45D H45D 0.9500 . ?
C46D C54D 1.521(16) . ?
C46D H46C 0.9900 . ?
C46D H46D 0.9900 . ?
C51D C52D 1.386(15) . ?
C51D C56D 1.401(15) . ?
C51D H51D 0.9500 . ?
C52D C53D 1.408(15) . ?
C53D C54D 1.382(15) . ?
C53D H53D 0.9500 . ?
C54D C55D 1.380(16) . ?
C55D C56D 1.404(17) . ?
C55D H55D 0.9500 . ?
C56D C57D 1.499(16) . ?
C57D H57D 0.9800 . ?
C57D H57E 0.9800 . ?
C57D H57F 0.9800 . ?
N11E C12E 1.347(14) . ?
N11E C16E 1.350(14) . ?
C12E C13E 1.434(15) . ?
C12E C21E 1.463(15) . ?
C13E C14E 1.365(16) . ?
C13E H13E 0.9500 . ?
C14E C15E 1.370(16) . ?
C14E H14E 0.9500 . ?
C15E C16E 1.386(15) . ?
C15E H15E 0.9500 . ?
C16E H16E 0.9500 . ?
F22E C22E 1.363(13) . ?
C21E C22E 1.372(16) . ?
C21E C26E 1.426(16) . ?
C22E C23E 1.386(17) . ?
C23E C24E 1.388(17) . ?
C23E H23E 0.9500 . ?
C24E F24E 1.326(13) . ?
C24E C25E 1.390(16) . ?
C25E C26E 1.386(17) . ?
C25E H25E 0.9500 . ?
N11F C12F 1.337(14) . ?
N11F C16F 1.395(15) . ?
C12F C13F 1.386(16) . ?
C12F C21F 1.486(16) . ?
C13F C14F 1.356(18) . ?
C13F H13F 0.9500 . ?
C14F C15F 1.396(17) . ?
C14F H14F 0.9500 . ?
C15F C16F 1.353(16) . ?
C15F H15F 0.9500 . ?
C16F H16F 0.9500 . ?
F22F C22F 1.334(13) . ?
C21F C22F 1.379(16) . ?
C21F C26F 1.446(15) . ?
C22F C23F 1.344(18) . ?
C23F C24F 1.393(17) . ?
C23F H23F 0.9500 . ?
C24F C25F 1.359(15) . ?
C24F F24F 1.374(14) . ?
C25F C26F 1.384(16) . ?
C25F H25F 0.9500 . ?
C1S C2S 1.45(3) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S O3S 1.44(2) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?
O3S C4S 1.37(2) . ?
C4S C5S 1.50(3) . ?
C4S H4S1 0.9900 . ?
C4S H4S2 0.9900 . ?
C5S H5S1 0.9800 . ?
C5S H5S2 0.9800 . ?
C5S H5S3 0.9800 . ?
N11S O13S 1.214(14) . ?
N11S O12S 1.246(15) . ?
N11S O11S 1.258(14) . ?
N21S O23S 1.229(12) . ?
N21S O22S 1.261(11) . ?
N21S O21S 1.290(11) . ?
N31S C32S 1.169(18) . ?
C32S C33S 1.466(19) . ?
C33S H33B 0.9800 . ?
C33S H33C 0.9800 . ?
C33S H33E 0.9800 . ?
N41S C42S 1.14(2) . ?
C42S C43S 1.46(3) . ?
C43S H43A 0.9800 . ?
C43S H43B 0.9800 . ?
C43S H43C 0.9800 . ?
C73S C72S 1.47(3) . ?
C73S H73A 0.9800 . ?
C73S H73B 0.9800 . ?
C73S H73C 0.9800 . ?
C72S O51S 1.45(3) . ?
C72S H72A 0.9900 . ?
C72S H72B 0.9900 . ?
O51S O51S 1.32(5) 2_655 ?

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
C26B Ir1 C26C 87.9(5) . . ?
C26B Ir1 N11C 94.4(4) . . ?
C26C Ir1 N11C 80.2(5) . . ?
C26B Ir1 N11B 81.2(4) . . ?
C26C Ir1 N11B 94.4(5) . . ?
N11C Ir1 N11B 173.2(4) . . ?
C26B Ir1 N22A 169.5(4) . . ?
C26C Ir1 N22A 102.6(4) . . ?
N11C Ir1 N22A 88.0(4) . . ?
N11B Ir1 N22A 97.2(4) . . ?
C26B Ir1 N11A 93.2(4) . . ?
C26C Ir1 N11A 176.5(4) . . ?
N11C Ir1 N11A 96.3(4) . . ?
N11B Ir1 N11A 89.1(4) . . ?
N22A Ir1 N11A 76.3(3) . . ?
C26E Ir2 N11F 94.8(4) . . ?
C26E Ir2 N11E 80.1(4) . . ?
N11F Ir2 N11E 171.8(4) . . ?
C26E Ir2 C26F 85.5(5) . . ?
N11F Ir2 C26F 79.8(4) . . ?
N11E Ir2 C26F 93.3(4) . . ?
C26E Ir2 N22D 169.4(4) . . ?
N11F Ir2 N22D 91.0(3) . . ?
N11E Ir2 N22D 95.0(3) . . ?
C26F Ir2 N22D 104.2(4) . . ?
C26E Ir2 N11D 95.5(4) . . ?
N11F Ir2 N11D 94.0(3) . . ?
N11E Ir2 N11D 93.0(3) . . ?
C26F Ir2 N11D 173.8(4) . . ?
N22D Ir2 N11D 75.2(3) . . ?
C16A N11A C12A 117.4(9) . . ?
C16A N11A Ir1 126.9(8) . . ?
C12A N11A Ir1 115.8(7) . . ?
N11A C12A C13A 123.6(10) . . ?
N11A C12A C23A 116.8(9) . . ?
C13A C12A C23A 119.6(9) . . ?
C14A C13A C12A 117.4(10) . . ?
C14A C13A H13A 121.3 . . ?
C12A C13A H13A 121.3 . . ?
C13A C14A C15A 119.1(10) . . ?
C13A C14A H14A 120.4 . . ?
C15A C14A H14A 120.4 . . ?
C16A C15A C14A 120.0(11) . . ?
C16A C15A H15A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
N11A C16A C15A 122.3(11) . . ?
N11A C16A H16A 118.8 . . ?
C15A C16A H16A 118.8 . . ?
C25A N21A N22A 112.2(9) . . ?
C25A N21A C26A 127.2(9) . . ?
N22A N21A C26A 120.6(8) . . ?
N21A N22A C23A 103.3(8) . . ?
N21A N22A Ir1 139.6(7) . . ?
C23A N22A Ir1 117.0(7) . . ?
C24A C23A N22A 113.4(10) . . ?
C24A C23A C12A 133.1(10) . . ?
N22A C23A C12A 113.5(9) . . ?
C23A C24A C25A 103.4(9) . . ?
C23A C24A H24A 128.3 . . ?
C25A C24A H24A 128.3 . . ?
N21A C25A C24A 107.6(9) . . ?
N21A C25A H25A 126.2 . . ?
C24A C25A H25A 126.2 . . ?
N21A C26A C53A 113.3(9) . . ?
N21A C26A H26A 108.9 . . ?
C53A C26A H26A 108.9 . . ?
N21A C26A H26B 108.9 . . ?
C53A C26A H26B 108.9 . . ?
H26A C26A H26B 107.7 . . ?
C36A N31A C32A 118.1(10) . . ?
N31A C32A C33A 121.3(10) . . ?
N31A C32A C43A 116.6(10) . . ?
C33A C32A C43A 122.0(10) . . ?
C32A C33A C34A 120.6(11) . . ?
C32A C33A H33A 119.7 . . ?
C34A C33A H33A 119.7 . . ?
C35A C34A C33A 118.1(11) . . ?
C35A C34A H34A 120.9 . . ?
C33A C34A H34A 120.9 . . ?
C34A C35A C36A 118.2(11) . . ?
C34A C35A H35A 120.9 . . ?
C36A C35A H35A 120.9 . . ?
N31A C36A C35A 123.8(11) . . ?
N31A C36A H36A 118.1 . . ?
C35A C36A H36A 118.1 . . ?
N42A N41A C45A 113.8(9) . . ?
N42A N41A C46A 118.9(9) . . ?
C45A N41A C46A 127.3(9) . . ?
N41A N42A C43A 103.0(9) . . ?
N42A C43A C44A 111.5(10) . . ?
N42A C43A C32A 118.4(10) . . ?
C44A C43A C32A 130.2(11) . . ?
C45A C44A C43A 106.1(10) . . ?
C45A C44A H44A 126.9 . . ?
C43A C44A H44A 126.9 . . ?
N41A C45A C44A 105.6(10) . . ?
N41A C45A H45A 127.2 . . ?
C44A C45A H45A 127.2 . . ?
N41A C46A C55A 114.4(9) . . ?
N41A C46A H46A 108.7 . . ?
C55A C46A H46A 108.7 . . ?
N41A C46A H46B 108.7 . . ?
C55A C46A H46B 108.7 . . ?
H46A C46A H46B 107.6 . . ?
C52A C51A C56A 116.1(10) . . ?
C52A C51A C57A 121.6(10) . . ?
C56A C51A C57A 122.2(10) . . ?
C53A C52A C51A 122.7(10) . . ?
C53A C52A H52A 118.6 . . ?
C51A C52A H52A 118.6 . . ?
C54A C53A C52A 119.0(10) . . ?
C54A C53A C26A 123.2(9) . . ?
C52A C53A C26A 117.7(9) . . ?
C53A C54A C55A 120.3(10) . . ?
C53A C54A H54A 119.8 . . ?
C55A C54A H54A 119.8 . . ?
C56A C55A C54A 119.1(10) . . ?
C56A C55A C46A 120.7(10) . . ?
C54A C55A C46A 120.2(9) . . ?
C55A C56A C51A 122.6(10) . . ?
C55A C56A H56A 118.7 . . ?
C51A C56A H56A 118.7 . . ?
C51A C57A H57A 109.5 . . ?
C51A C57A H57B 109.5 . . ?
H57A C57A H57B 109.5 . . ?
C51A C57A H57C 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C16B N11B C12B 120.9(11) . . ?
C16B N11B Ir1 123.5(9) . . ?
C12B N11B Ir1 115.5(8) . . ?
N11B C12B C13B 117.8(12) . . ?
N11B C12B C21B 113.7(11) . . ?
C13B C12B C21B 128.5(12) . . ?
C14B C13B C12B 120.1(13) . . ?
C14B C13B H13B 119.9 . . ?
C12B C13B H13B 119.9 . . ?
C13B C14B C15B 122.7(13) . . ?
C13B C14B H14B 118.7 . . ?
C15B C14B H14B 118.7 . . ?
C16B C15B C14B 113.4(12) . . ?
C16B C15B H15B 123.3 . . ?
C14B C15B H15B 123.3 . . ?
N11B C16B C15B 124.8(13) . . ?
N11B C16B H16B 117.6 . . ?
C15B C16B H16B 117.6 . . ?
C22B C21B C26B 119.9(11) . . ?
C22B C21B C12B 125.6(12) . . ?
C26B C21B C12B 114.5(10) . . ?
F22B C22B C23B 118.7(11) . . ?
F22B C22B C21B 119.7(12) . . ?
C23B C22B C21B 121.6(12) . . ?
C24B C23B C22B 117.5(11) . . ?
C24B C23B H23B 121.2 . . ?
C22B C23B H23B 121.2 . . ?
F24B C24B C23B 117.3(11) . . ?
F24B C24B C25B 119.5(11) . . ?
C23B C24B C25B 123.2(12) . . ?
C26B C25B C24B 119.7(11) . . ?
C26B C25B H25B 120.2 . . ?
C24B C25B H25B 120.2 . . ?
C25B C26B C21B 118.2(10) . . ?
C25B C26B Ir1 126.9(9) . . ?
C21B C26B Ir1 115.0(8) . . ?
C16C N11C C12C 120.7(10) . . ?
C16C N11C Ir1 122.2(8) . . ?
C12C N11C Ir1 116.8(8) . . ?
N11C C12C C13C 118.2(11) . . ?
N11C C12C C21C 113.8(10) . . ?
C13C C12C C21C 128.0(12) . . ?
C14C C13C C12C 120.5(13) . . ?
C14C C13C H13C 119.7 . . ?
C12C C13C H13C 119.7 . . ?
C15C C14C C13C 119.7(12) . . ?
C15C C14C H14C 120.1 . . ?
C13C C14C H14C 120.1 . . ?
C14C C15C C16C 119.0(12) . . ?
C14C C15C H15C 120.5 . . ?
C16C C15C H15C 120.5 . . ?
N11C C16C C15C 121.7(12) . . ?
N11C C16C H16C 119.1 . . ?
C15C C16C H16C 119.1 . . ?
C22C C21C C26C 121.5(12) . . ?
C22C C21C C12C 125.5(12) . . ?
C26C C21C C12C 112.8(11) . . ?
F22C C22C C21C 121.1(13) . . ?
F22C C22C C23C 117.7(12) . . ?
C21C C22C C23C 121.2(14) . . ?
C24C C23C C22C 116.5(13) . . ?
C24C C23C H23C 121.7 . . ?
C22C C23C H23C 121.7 . . ?
F24C C24C C25C 120.5(14) . . ?
F24C C24C C23C 115.3(12) . . ?
C25C C24C C23C 124.0(13) . . ?
C24C C25C C26C 119.7(13) . . ?
C24C C25C H25C 120.2 . . ?
C26C C25C H25C 120.2 . . ?
C25C C26C C21C 117.0(11) . . ?
C25C C26C Ir1 126.9(10) . . ?
C21C C26C Ir1 116.0(9) . . ?
C16D N11D C12D 121.5(9) . . ?
C16D N11D Ir2 123.1(7) . . ?
C12D N11D Ir2 114.4(7) . . ?
N11D C12D C13D 120.2(10) . . ?
N11D C12D C23D 116.0(10) . . ?
C13D C12D C23D 123.9(10) . . ?
C14D C13D C12D 118.3(11) . . ?
C14D C13D H13D 120.8 . . ?
C12D C13D H13D 120.8 . . ?
C15D C14D C13D 119.9(11) . . ?
C15D C14D H14D 120.1 . . ?
C13D C14D H14D 120.1 . . ?
C14D C15D C16D 119.9(10) . . ?
C14D C15D H15D 120.1 . . ?
C16D C15D H15D 120.1 . . ?
N11D C16D C15D 120.2(10) . . ?
N11D C16D H16D 119.9 . . ?
C15D C16D H16D 119.9 . . ?
N22D N21D C25D 109.8(9) . . ?
N22D N21D C26D 122.2(8) . . ?
C25D N21D C26D 127.7(9) . . ?
C23D N22D N21D 108.2(9) . . ?
C23D N22D Ir2 115.5(7) . . ?
N21D N22D Ir2 136.2(7) . . ?
N22D C23D C24D 107.9(9) . . ?
N22D C23D C12D 118.3(10) . . ?
C24D C23D C12D 133.8(10) . . ?
C25D C24D C23D 106.4(10) . . ?
C25D C24D H24D 126.8 . . ?
C23D C24D H24D 126.8 . . ?
N21D C25D C24D 107.7(10) . . ?
N21D C25D H25D 126.2 . . ?
C24D C25D H25D 126.2 . . ?
N21D C26D C52D 111.9(9) . . ?
N21D C26D H26C 109.2 . . ?
C52D C26D H26C 109.2 . . ?
N21D C26D H26D 109.2 . . ?
C52D C26D H26D 109.2 . . ?
H26C C26D H26D 107.9 . . ?
C32D N31D C36D 116.1(11) . . ?
N31D C32D C33D 123.2(12) . . ?
N31D C32D C43D 115.0(11) . . ?
C33D C32D C43D 121.9(12) . . ?
C32D C33D C34D 121.0(13) . . ?
C32D C33D H33D 119.5 . . ?
C34D C33D H33D 119.5 . . ?
C33D C34D C35D 118.2(13) . . ?
C33D C34D H34D 120.9 . . ?
C35D C34D H34D 120.9 . . ?
C36D C35D C34D 118.1(13) . . ?
C36D C35D H35D 120.9 . . ?
C34D C35D H35D 120.9 . . ?
N31D C36D C35D 123.4(13) . . ?
N31D C36D H36D 118.3 . . ?
C35D C36D H36D 118.3 . . ?
N42D N41D C45D 111.7(10) . . ?
N42D N41D C46D 119.6(9) . . ?
C45D N41D C46D 127.9(10) . . ?
C43D N42D N41D 105.5(9) . . ?
N42D C43D C44D 110.9(11) . . ?
N42D C43D C32D 119.1(11) . . ?
C44D C43D C32D 129.9(11) . . ?
C43D C44D C45D 105.9(11) . . ?
C43D C44D H44D 127.0 . . ?
C45D C44D H44D 127.0 . . ?
N41D C45D C44D 105.8(11) . . ?
N41D C45D H45D 127.1 . . ?
C44D C45D H45D 127.1 . . ?
N41D C46D C54D 111.2(9) . . ?
N41D C46D H46C 109.4 . . ?
C54D C46D H46C 109.4 . . ?
N41D C46D H46D 109.4 . . ?
C54D C46D H46D 109.4 . . ?
H46C C46D H46D 108.0 . . ?
C52D C51D C56D 123.3(11) . . ?
C52D C51D H51D 118.3 . . ?
C56D C51D H51D 118.3 . . ?
C51D C52D C53D 117.9(10) . . ?
C51D C52D C26D 119.8(10) . . ?
C53D C52D C26D 122.2(10) . . ?
C54D C53D C52D 120.6(10) . . ?
C54D C53D H53D 119.7 . . ?
C52D C53D H53D 119.7 . . ?
C55D C54D C53D 119.7(11) . . ?
C55D C54D C46D 120.8(10) . . ?
C53D C54D C46D 119.4(10) . . ?
C54D C55D C56D 122.4(10) . . ?
C54D C55D H55D 118.8 . . ?
C56D C55D H55D 118.8 . . ?
C51D C56D C55D 116.1(11) . . ?
C51D C56D C57D 121.7(10) . . ?
C55D C56D C57D 122.2(10) . . ?
C56D C57D H57D 109.5 . . ?
C56D C57D H57E 109.5 . . ?
H57D C57D H57E 109.5 . . ?
C56D C57D H57F 109.5 . . ?
H57D C57D H57F 109.5 . . ?
H57E C57D H57F 109.5 . . ?
C12E N11E C16E 119.8(9) . . ?
C12E N11E Ir2 116.3(7) . . ?
C16E N11E Ir2 123.7(7) . . ?
N11E C12E C13E 119.4(10) . . ?
N11E C12E C21E 114.7(9) . . ?
C13E C12E C21E 125.8(10) . . ?
C14E C13E C12E 119.4(10) . . ?
C14E C13E H13E 120.3 . . ?
C12E C13E H13E 120.3 . . ?
C13E C14E C15E 120.4(11) . . ?
C13E C14E H14E 119.8 . . ?
C15E C14E H14E 119.8 . . ?
C14E C15E C16E 118.5(10) . . ?
C14E C15E H15E 120.8 . . ?
C16E C15E H15E 120.8 . . ?
N11E C16E C15E 122.5(10) . . ?
N11E C16E H16E 118.7 . . ?
C15E C16E H16E 118.7 . . ?
C22E C21E C26E 118.3(10) . . ?
C22E C21E C12E 127.8(10) . . ?
C26E C21E C12E 113.9(10) . . ?
F22E C22E C21E 120.4(10) . . ?
F22E C22E C23E 115.9(10) . . ?
C21E C22E C23E 123.6(11) . . ?
C22E C23E C24E 116.9(11) . . ?
C22E C23E H23E 121.6 . . ?
C24E C23E H23E 121.6 . . ?
F24E C24E C23E 116.8(10) . . ?
F24E C24E C25E 121.2(11) . . ?
C23E C24E C25E 122.0(11) . . ?
C26E C25E C24E 120.0(11) . . ?
C26E C25E H25E 120.0 . . ?
C24E C25E H25E 120.0 . . ?
C25E C26E C21E 119.1(10) . . ?
C25E C26E Ir2 125.8(9) . . ?
C21E C26E Ir2 114.9(8) . . ?
C12F N11F C16F 117.1(9) . . ?
C12F N11F Ir2 118.1(8) . . ?
C16F N11F Ir2 124.8(7) . . ?
N11F C12F C13F 121.8(11) . . ?
N11F C12F C21F 114.3(9) . . ?
C13F C12F C21F 123.9(10) . . ?
C14F C13F C12F 119.9(11) . . ?
C14F C13F H13F 120.0 . . ?
C12F C13F H13F 120.0 . . ?
C13F C14F C15F 120.2(11) . . ?
C13F C14F H14F 119.9 . . ?
C15F C14F H14F 119.9 . . ?
C16F C15F C14F 117.5(12) . . ?
C16F C15F H15F 121.2 . . ?
C14F C15F H15F 121.2 . . ?
C15F C16F N11F 123.5(11) . . ?
C15F C16F H16F 118.3 . . ?
N11F C16F H16F 118.3 . . ?
C22F C21F C26F 116.9(10) . . ?
C22F C21F C12F 129.3(10) . . ?
C26F C21F C12F 113.8(10) . . ?
F22F C22F C23F 117.9(11) . . ?
F22F C22F C21F 117.9(11) . . ?
C23F C22F C21F 124.2(11) . . ?
C22F C23F C24F 116.5(11) . . ?
C22F C23F H23F 121.7 . . ?
C24F C23F H23F 121.7 . . ?
C25F C24F F24F 117.7(10) . . ?
C25F C24F C23F 124.6(11) . . ?
F24F C24F C23F 117.7(10) . . ?
C24F C25F C26F 117.7(11) . . ?
C24F C25F H25F 121.2 . . ?
C26F C25F H25F 121.2 . . ?
C25F C26F C21F 120.2(10) . . ?
C25F C26F Ir2 126.2(8) . . ?
C21F C26F Ir2 113.5(8) . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
O3S C2S C1S 111.6(17) . . ?
O3S C2S H2S1 109.3 . . ?
C1S C2S H2S1 109.3 . . ?
O3S C2S H2S2 109.3 . . ?
C1S C2S H2S2 109.3 . . ?
H2S1 C2S H2S2 108.0 . . ?
C4S O3S C2S 115.3(15) . . ?
O3S C4S C5S 107.8(16) . . ?
O3S C4S H4S1 110.1 . . ?
C5S C4S H4S1 110.1 . . ?
O3S C4S H4S2 110.1 . . ?
C5S C4S H4S2 110.1 . . ?
H4S1 C4S H4S2 108.5 . . ?
C4S C5S H5S1 109.5 . . ?
C4S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C4S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
O13S N11S O12S 120.3(11) . . ?
O13S N11S O11S 119.9(11) . . ?
O12S N11S O11S 119.8(11) . . ?
O23S N21S O22S 121.7(9) . . ?
O23S N21S O21S 120.4(9) . . ?
O22S N21S O21S 117.8(8) . . ?
N31S C32S C33S 178.2(16) . . ?
C32S C33S H33B 109.5 . . ?
C32S C33S H33C 109.5 . . ?
H33B C33S H33C 109.5 . . ?
C32S C33S H33E 109.5 . . ?
H33B C33S H33E 109.5 . . ?
H33C C33S H33E 109.5 . . ?
N41S C42S C43S 170(2) . . ?
C42S C43S H43A 109.5 . . ?
C42S C43S H43B 109.5 . . ?
H43A C43S H43B 109.5 . . ?
C42S C43S H43C 109.5 . . ?
H43A C43S H43C 109.5 . . ?
H43B C43S H43C 109.5 . . ?
C72S C73S H73A 109.5 . . ?
C72S C73S H73B 109.5 . . ?
H73A C73S H73B 109.5 . . ?
C72S C73S H73C 109.5 . . ?
H73A C73S H73C 109.5 . . ?
H73B C73S H73C 109.5 . . ?
O51S C72S C73S 108(3) . . ?
O51S C72S H72A 110.2 . . ?
C73S C72S H72A 110.2 . . ?
O51S C72S H72B 110.2 . . ?
C73S C72S H72B 110.2 . . ?
H72A C72S H72B 108.5 . . ?
O51S O51S C72S 115(4) 2_655 . ?

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
C16A N11A C12A C13A 3.0(16) . . . . ?
Ir1 N11A C12A C13A -177.9(8) . . . . ?
C16A N11A C12A C23A -175.3(10) . . . . ?
Ir1 N11A C12A C23A 3.8(12) . . . . ?
N11A C12A C13A C14A -4.7(16) . . . . ?
C23A C12A C13A C14A 173.5(10) . . . . ?
C12A C13A C14A C15A 3.4(16) . . . . ?
C13A C14A C15A C16A -0.7(17) . . . . ?
C12A N11A C16A C15A 0.0(17) . . . . ?
Ir1 N11A C16A C15A -178.9(9) . . . . ?
C14A C15A C16A N11A -1.1(18) . . . . ?
C25A N21A N22A C23A 2.2(11) . . . . ?
C26A N21A N22A C23A -178.4(9) . . . . ?
C25A N21A N22A Ir1 -173.2(8) . . . . ?
C26A N21A N22A Ir1 6.1(16) . . . . ?
N21A N22A C23A C24A -1.3(12) . . . . ?
Ir1 N22A C23A C24A 175.4(7) . . . . ?
N21A N22A C23A C12A 175.7(8) . . . . ?
Ir1 N22A C23A C12A -7.6(11) . . . . ?
N11A C12A C23A C24A 178.8(11) . . . . ?
C13A C12A C23A C24A 0.4(18) . . . . ?
N11A C12A C23A N22A 2.5(13) . . . . ?
C13A C12A C23A N22A -175.9(9) . . . . ?
N22A C23A C24A C25A 0.0(12) . . . . ?
C12A C23A C24A C25A -176.3(11) . . . . ?
N22A N21A C25A C24A -2.3(12) . . . . ?
C26A N21A C25A C24A 178.4(10) . . . . ?
C23A C24A C25A N21A 1.3(11) . . . . ?
C25A N21A C26A C53A 87.3(13) . . . . ?
N22A N21A C26A C53A -91.9(11) . . . . ?
C36A N31A C32A C33A -0.6(16) . . . . ?
C36A N31A C32A C43A 176.2(10) . . . . ?
N31A C32A C33A C34A 0.3(17) . . . . ?
C43A C32A C33A C34A -176.3(10) . . . . ?
C32A C33A C34A C35A -0.2(16) . . . . ?
C33A C34A C35A C36A 0.4(16) . . . . ?
C32A N31A C36A C35A 0.8(17) . . . . ?
C34A C35A C36A N31A -0.7(17) . . . . ?
C45A N41A N42A C43A 1.7(11) . . . . ?
C46A N41A N42A C43A 180.0(9) . . . . ?
N41A N42A C43A C44A -1.2(11) . . . . ?
N41A N42A C43A C32A 178.5(9) . . . . ?
N31A C32A C43A N42A 171.5(9) . . . . ?
C33A C32A C43A N42A -11.7(16) . . . . ?
N31A C32A C43A C44A -8.9(17) . . . . ?
C33A C32A C43A C44A 167.9(11) . . . . ?
N42A C43A C44A C45A 0.4(13) . . . . ?
C32A C43A C44A C45A -179.2(11) . . . . ?
N42A N41A C45A C44A -1.5(12) . . . . ?
C46A N41A C45A C44A -179.6(10) . . . . ?
C43A C44A C45A N41A 0.6(12) . . . . ?
N42A N41A C46A C55A 73.4(12) . . . . ?
C45A N41A C46A C55A -108.6(12) . . . . ?
C56A C51A C52A C53A 0.7(16) . . . . ?
C57A C51A C52A C53A 177.4(10) . . . . ?
C51A C52A C53A C54A 1.0(16) . . . . ?
C51A C52A C53A C26A 179.3(10) . . . . ?
N21A C26A C53A C54A -6.9(14) . . . . ?
N21A C26A C53A C52A 174.9(9) . . . . ?
C52A C53A C54A C55A -0.7(15) . . . . ?
C26A C53A C54A C55A -178.9(10) . . . . ?
C53A C54A C55A C56A -1.3(16) . . . . ?
C53A C54A C55A C46A 176.5(10) . . . . ?
N41A C46A C55A C56A 116.6(11) . . . . ?
N41A C46A C55A C54A -61.2(13) . . . . ?
C54A C55A C56A C51A 3.2(16) . . . . ?
C46A C55A C56A C51A -174.7(10) . . . . ?
C52A C51A C56A C55A -2.8(16) . . . . ?
C57A C51A C56A C55A -179.6(11) . . . . ?
C16B N11B C12B C13B -1(2) . . . . ?
Ir1 N11B C12B C13B -179.4(11) . . . . ?
C16B N11B C12B C21B -178.8(13) . . . . ?
Ir1 N11B C12B C21B 2.3(15) . . . . ?
N11B C12B C13B C14B 3(2) . . . . ?
C21B C12B C13B C14B -179.3(15) . . . . ?
C12B C13B C14B C15B -5(3) . . . . ?
C13B C14B C15B C16B 5(2) . . . . ?
C12B N11B C16B C15B 1(2) . . . . ?
Ir1 N11B C16B C15B 179.7(12) . . . . ?
C14B C15B C16B N11B -3(2) . . . . ?
N11B C12B C21B C22B 177.1(13) . . . . ?
C13B C12B C21B C22B -1(2) . . . . ?
N11B C12B C21B C26B -2.4(17) . . . . ?
C13B C12B C21B C26B 179.6(14) . . . . ?
C26B C21B C22B F22B -178.8(12) . . . . ?
C12B C21B C22B F22B 2(2) . . . . ?
C26B C21B C22B C23B -1(2) . . . . ?
C12B C21B C22B C23B 179.1(13) . . . . ?
F22B C22B C23B C24B 178.5(12) . . . . ?
C21B C22B C23B C24B 1(2) . . . . ?
C22B C23B C24B F24B -179.2(11) . . . . ?
C22B C23B C24B C25B -1(2) . . . . ?
F24B C24B C25B C26B 179.5(11) . . . . ?
C23B C24B C25B C26B 1(2) . . . . ?
C24B C25B C26B C21B -1.7(18) . . . . ?
C24B C25B C26B Ir1 178.3(9) . . . . ?
C22B C21B C26B C25B 1.7(19) . . . . ?
C12B C21B C26B C25B -178.7(11) . . . . ?
C22B C21B C26B Ir1 -178.2(10) . . . . ?
C12B C21B C26B Ir1 1.3(15) . . . . ?
C16C N11C C12C C13C 3.4(17) . . . . ?
Ir1 N11C C12C C13C 177.5(9) . . . . ?
C16C N11C C12C C21C -177.1(10) . . . . ?
Ir1 N11C C12C C21C -3.1(13) . . . . ?
N11C C12C C13C C14C -2.2(18) . . . . ?
C21C C12C C13C C14C 178.5(12) . . . . ?
C12C C13C C14C C15C 1(2) . . . . ?
C13C C14C C15C C16C -1.9(19) . . . . ?
C12C N11C C16C C15C -4.1(17) . . . . ?
Ir1 N11C C16C C15C -177.8(9) . . . . ?
C14C C15C C16C N11C 3.3(19) . . . . ?
N11C C12C C21C C22C -178.1(12) . . . . ?
C13C C12C C21C C22C 1(2) . . . . ?
N11C C12C C21C C26C 6.7(15) . . . . ?
C13C C12C C21C C26C -174.0(12) . . . . ?
C26C C21C C22C F22C -179.3(11) . . . . ?
C12C C21C C22C F22C 5.8(19) . . . . ?
C26C C21C C22C C23C 1.3(19) . . . . ?
C12C C21C C22C C23C -173.5(12) . . . . ?
F22C C22C C23C C24C 179.0(11) . . . . ?
C21C C22C C23C C24C -1.6(18) . . . . ?
C22C C23C C24C F24C -175.8(10) . . . . ?
C22C C23C C24C C25C -1.1(19) . . . . ?
F24C C24C C25C C26C 178.5(10) . . . . ?
C23C C24C C25C C26C 4.0(19) . . . . ?
C24C C25C C26C C21C -4.1(16) . . . . ?
C24C C25C C26C Ir1 -179.2(9) . . . . ?
C22C C21C C26C C25C 1.6(17) . . . . ?
C12C C21C C26C C25C 177.0(10) . . . . ?
C22C C21C C26C Ir1 177.2(9) . . . . ?
C12C C21C C26C Ir1 -7.4(13) . . . . ?
C16D N11D C12D C13D 3.0(15) . . . . ?
Ir2 N11D C12D C13D 171.9(8) . . . . ?
C16D N11D C12D C23D -176.9(9) . . . . ?
Ir2 N11D C12D C23D -8.1(12) . . . . ?
N11D C12D C13D C14D -3.6(16) . . . . ?
C23D C12D C13D C14D 176.4(10) . . . . ?
C12D C13D C14D C15D 2.9(16) . . . . ?
C13D C14D C15D C16D -1.7(16) . . . . ?
C12D N11D C16D C15D -1.8(15) . . . . ?
Ir2 N11D C16D C15D -169.6(8) . . . . ?
C14D C15D C16D N11D 1.1(16) . . . . ?
C25D N21D N22D C23D -0.6(11) . . . . ?
C26D N21D N22D C23D -175.2(9) . . . . ?
C25D N21D N22D Ir2 179.3(7) . . . . ?
C26D N21D N22D Ir2 4.6(15) . . . . ?
N21D N22D C23D C24D -1.0(11) . . . . ?
Ir2 N22D C23D C24D 179.2(7) . . . . ?
N21D N22D C23D C12D -177.9(9) . . . . ?
Ir2 N22D C23D C12D 2.2(12) . . . . ?
N11D C12D C23D N22D 4.0(14) . . . . ?
C13D C12D C23D N22D -175.9(10) . . . . ?
N11D C12D C23D C24D -171.9(11) . . . . ?
C13D C12D C23D C24D 8.1(19) . . . . ?
N22D C23D C24D C25D 2.1(12) . . . . ?
C12D C23D C24D C25D 178.4(12) . . . . ?
N22D N21D C25D C24D 2.0(12) . . . . ?
C26D N21D C25D C24D 176.2(10) . . . . ?
C23D C24D C25D N21D -2.5(12) . . . . ?
N22D N21D C26D C52D 82.6(11) . . . . ?
C25D N21D C26D C52D -91.0(12) . . . . ?
C36D N31D C32D C33D 0.3(18) . . . . ?
C36D N31D C32D C43D -179.6(10) . . . . ?
N31D C32D C33D C34D 0.2(19) . . . . ?
C43D C32D C33D C34D -179.9(11) . . . . ?
C32D C33D C34D C35D 0.7(19) . . . . ?
C33D C34D C35D C36D -2.0(19) . . . . ?
C32D N31D C36D C35D -1.8(18) . . . . ?
C34D C35D C36D N31D 3(2) . . . . ?
C45D N41D N42D C43D 0.1(12) . . . . ?
C46D N41D N42D C43D -170.9(9) . . . . ?
N41D N42D C43D C44D 1.1(12) . . . . ?
N41D N42D C43D C32D -177.4(9) . . . . ?
N31D C32D C43D N42D 168.2(10) . . . . ?
C33D C32D C43D N42D -11.7(17) . . . . ?
N31D C32D C43D C44D -9.9(18) . . . . ?
C33D C32D C43D C44D 170.1(12) . . . . ?
N42D C43D C44D C45D -1.9(13) . . . . ?
C32D C43D C44D C45D 176.4(11) . . . . ?
N42D N41D C45D C44D -1.2(12) . . . . ?
C46D N41D C45D C44D 168.8(10) . . . . ?
C43D C44D C45D N41D 1.8(12) . . . . ?
N42D N41D C46D C54D 69.9(12) . . . . ?
C45D N41D C46D C54D -99.4(13) . . . . ?
C56D C51D C52D C53D -1.1(16) . . . . ?
C56D C51D C52D C26D -178.7(10) . . . . ?
N21D C26D C52D C51D -171.0(9) . . . . ?
N21D C26D C52D C53D 11.4(14) . . . . ?
C51D C52D C53D C54D 0.4(15) . . . . ?
C26D C52D C53D C54D 178.0(10) . . . . ?
C52D C53D C54D C55D -0.2(16) . . . . ?
C52D C53D C54D C46D 179.8(9) . . . . ?
N41D C46D C54D C55D -147.1(10) . . . . ?
N41D C46D C54D C53D 33.0(14) . . . . ?
C53D C54D C55D C56D 0.6(16) . . . . ?
C46D C54D C55D C56D -179.4(10) . . . . ?
C52D C51D C56D C55D 1.5(16) . . . . ?
C52D C51D C56D C57D -179.9(10) . . . . ?
C54D C55D C56D C51D -1.2(16) . . . . ?
C54D C55D C56D C57D -179.7(10) . . . . ?
C16E N11E C12E C13E 1.4(15) . . . . ?
Ir2 N11E C12E C13E 175.7(8) . . . . ?
C16E N11E C12E C21E -177.2(9) . . . . ?
Ir2 N11E C12E C21E -2.8(12) . . . . ?
N11E C12E C13E C14E -2.9(16) . . . . ?
C21E C12E C13E C14E 175.5(11) . . . . ?
C12E C13E C14E C15E 3.0(17) . . . . ?
C13E C14E C15E C16E -1.6(17) . . . . ?
C12E N11E C16E C15E 0.0(16) . . . . ?
Ir2 N11E C16E C15E -173.9(8) . . . . ?
C14E C15E C16E N11E 0.1(16) . . . . ?
N11E C12E C21E C22E -177.8(11) . . . . ?
C13E C12E C21E C22E 3.7(19) . . . . ?
N11E C12E C21E C26E 3.5(14) . . . . ?
C13E C12E C21E C26E -174.9(10) . . . . ?
C26E C21E C22E F22E 178.4(10) . . . . ?
C12E C21E C22E F22E -0.2(19) . . . . ?
C26E C21E C22E C23E -3.9(18) . . . . ?
C12E C21E C22E C23E 177.5(11) . . . . ?
F22E C22E C23E C24E 179.0(10) . . . . ?
C21E C22E C23E C24E 1.2(18) . . . . ?
C22E C23E C24E F24E 179.9(10) . . . . ?
C22E C23E C24E C25E 2.1(18) . . . . ?
F24E C24E C25E C26E 179.7(11) . . . . ?
C23E C24E C25E C26E -2.5(19) . . . . ?
C24E C25E C26E C21E -0.3(18) . . . . ?
C24E C25E C26E Ir2 -175.0(9) . . . . ?
C22E C21E C26E C25E 3.4(17) . . . . ?
C12E C21E C26E C25E -177.9(11) . . . . ?
C22E C21E C26E Ir2 178.6(9) . . . . ?
C12E C21E C26E Ir2 -2.6(13) . . . . ?
C16F N11F C12F C13F -0.4(15) . . . . ?
Ir2 N11F C12F C13F 176.6(8) . . . . ?
C16F N11F C12F C21F 178.1(9) . . . . ?
Ir2 N11F C12F C21F -4.9(12) . . . . ?
N11F C12F C13F C14F -0.8(17) . . . . ?
C21F C12F C13F C14F -179.1(10) . . . . ?
C12F C13F C14F C15F 1.0(17) . . . . ?
C13F C14F C15F C16F 0.0(17) . . . . ?
C14F C15F C16F N11F -1.2(17) . . . . ?
C12F N11F C16F C15F 1.4(15) . . . . ?
Ir2 N11F C16F C15F -175.3(8) . . . . ?
N11F C12F C21F C22F -179.3(11) . . . . ?
C13F C12F C21F C22F -0.9(18) . . . . ?
N11F C12F C21F C26F -0.9(13) . . . . ?
C13F C12F C21F C26F 177.6(10) . . . . ?
C26F C21F C22F F22F 179.6(9) . . . . ?
C12F C21F C22F F22F -1.9(18) . . . . ?
C26F C21F C22F C23F -1.1(17) . . . . ?
C12F C21F C22F C23F 177.3(11) . . . . ?
F22F C22F C23F C24F 179.8(10) . . . . ?
C21F C22F C23F C24F 0.5(18) . . . . ?
C22F C23F C24F C25F 0.6(18) . . . . ?
C22F C23F C24F F24F -178.2(10) . . . . ?
F24F C24F C25F C26F 177.8(10) . . . . ?
C23F C24F C25F C26F -1.0(18) . . . . ?
C24F C25F C26F C21F 0.4(16) . . . . ?
C24F C25F C26F Ir2 175.7(8) . . . . ?
C22F C21F C26F C25F 0.6(16) . . . . ?
C12F C21F C26F C25F -178.1(10) . . . . ?
C22F C21F C26F Ir2 -175.3(8) . . . . ?
C12F C21F C26F Ir2 6.0(12) . . . . ?
C1S C2S O3S C4S 172.6(18) . . . . ?
C2S O3S C4S C5S 171.9(16) . . . . ?
C73S C72S O51S O51S -178(5) . . . 2_655 ?

_refine_diff_density_max         4.564
_refine_diff_density_min         -2.005
_refine_diff_density_rms         0.333

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'MeCN, ether'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_try2
_database_code_depnum_ccdc_archive 'CCDC 1476477'
_audit_update_record             
;
2016-04-25 deposited with the CCDC.
2016-06-27 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         'C49 H32 Cl F4 Ir N8 O3 Re, N O3, C2 H3 N'
_chemical_formula_sum            'C51 H35 Cl F4 Ir N10 O6 Re'
_chemical_formula_weight         1373.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.8363(5)
_cell_length_b                   12.5992(7)
_cell_length_c                   18.0874(9)
_cell_angle_alpha                77.485(3)
_cell_angle_beta                 89.899(3)
_cell_angle_gamma                89.764(3)
_cell_volume                     2410.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8416
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      24.91

_exptl_crystal_description       shard
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_F_000             1328
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    5.399
_shelx_estimated_absorpt_T_min   0.397
_shelx_estimated_absorpt_T_max   0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5666
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35188
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.153
_diffrn_reflns_theta_max         25.270
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             8607
_reflns_number_gt                6786
_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          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.

 The structure was solved by direct methods.

 The structure consists of one Ir(III)/Re(I) dyad complex cation, one NO3
 anion and one acetonitrile solvent molecule.

 All hydrogens were added in calculated positions.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0393P)²+6.4379P] 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         8607
_refine_ls_number_parameters     668
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0864
_refine_ls_wR_factor_gt          0.0686
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.002
_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 0.57881(2) 0.79543(2) 0.28943(2) 0.01598(8) Uani 1 1 d . . . . .
Re2 Re 1.06469(2) 1.46301(2) 0.23609(2) 0.02064(9) Uani 1 1 d . . . . .
Cl1 Cl 0.94503(17) 1.61286(16) 0.15489(11) 0.0359(5) Uani 1 1 d . . . . .
N11A N 0.4450(5) 0.8255(4) 0.1981(3) 0.0205(13) Uani 1 1 d . . . . .
C12A C 0.4908(6) 0.8556(5) 0.1265(4) 0.0173(14) Uani 1 1 d . . . . .
C13A C 0.4144(6) 0.8702(6) 0.0629(4) 0.0275(17) Uani 1 1 d . . . . .
H13A H 0.4482 0.8924 0.0135 0.033 Uiso 1 1 calc R U . . .
C14A C 0.2900(6) 0.8522(6) 0.0726(4) 0.0287(17) Uani 1 1 d . . . . .
H14A H 0.2363 0.8623 0.0302 0.034 Uiso 1 1 calc R U . . .
C15A C 0.2445(6) 0.8188(6) 0.1453(5) 0.0335(19) Uani 1 1 d . . . . .
H15A H 0.1592 0.8031 0.1531 0.040 Uiso 1 1 calc R U . . .
C16A C 0.3230(6) 0.8084(5) 0.2069(4) 0.0243(16) Uani 1 1 d . . . . .
H16A H 0.2897 0.7886 0.2566 0.029 Uiso 1 1 calc R U . . .
N21A N 0.8071(5) 0.8694(4) 0.1695(3) 0.0176(12) Uani 1 1 d . . . . .
N22A N 0.6851(5) 0.8560(4) 0.1888(3) 0.0163(12) Uani 1 1 d . . . . .
C23A C 0.6246(6) 0.8701(5) 0.1221(4) 0.0187(15) Uani 1 1 d . . . . .
C24A C 0.7063(6) 0.8930(6) 0.0609(4) 0.0234(16) Uani 1 1 d . . . . .
H24A H 0.6866 0.9061 0.0085 0.028 Uiso 1 1 calc R U . . .
C25A C 0.8215(6) 0.8923(5) 0.0930(4) 0.0218(15) Uani 1 1 d . . . . .
H25A H 0.8975 0.9056 0.0664 0.026 Uiso 1 1 calc R U . . .
C26A C 0.9024(6) 0.8604(6) 0.2271(4) 0.0223(15) Uani 1 1 d . . . . .
H26A H 0.9832 0.8499 0.2041 0.027 Uiso 1 1 calc R U . . .
H26B H 0.8862 0.7952 0.2675 0.027 Uiso 1 1 calc R U . . .
N31A N 1.1929(5) 1.4886(5) 0.1391(3) 0.0228(13) Uani 1 1 d . . . . .
C32A C 1.1611(6) 1.4435(6) 0.0799(4) 0.0226(15) Uani 1 1 d . . . . .
C33A C 1.2302(7) 1.4604(6) 0.0140(4) 0.0296(17) Uani 1 1 d . . . . .
H33A H 1.2059 1.4283 -0.0266 0.035 Uiso 1 1 calc R U . . .
C34A C 1.3348(7) 1.5246(6) 0.0075(4) 0.0323(18) Uani 1 1 d . . . . .
H34A H 1.3819 1.5384 -0.0379 0.039 Uiso 1 1 calc R U . . .
C35A C 1.3693(6) 1.5677(6) 0.0674(5) 0.0327(19) Uani 1 1 d . . . . .
H35A H 1.4421 1.6101 0.0647 0.039 Uiso 1 1 calc R U . . .
C36A C 1.2966(6) 1.5489(6) 0.1328(4) 0.0281(17) Uani 1 1 d . . . . .
H36A H 1.3209 1.5796 0.1741 0.034 Uiso 1 1 calc R U . . .
N41A N 0.8910(5) 1.3051(5) 0.1562(3) 0.0230(13) Uani 1 1 d . . . . .
N42A N 0.9951(5) 1.3643(5) 0.1605(3) 0.0229(13) Uani 1 1 d . . . . .
C43A C 1.0484(6) 1.3790(6) 0.0914(4) 0.0243(16) Uani 1 1 d . . . . .
C44A C 0.9794(7) 1.3275(6) 0.0441(4) 0.0280(17) Uani 1 1 d . . . . .
H44A H 0.9969 1.3245 -0.0068 0.034 Uiso 1 1 calc R U . . .
C45A C 0.8816(6) 1.2825(6) 0.0870(4) 0.0259(16) Uani 1 1 d . . . . .
H45A H 0.8173 1.2419 0.0708 0.031 Uiso 1 1 calc R U . . .
C46A C 0.8177(6) 1.2554(6) 0.2228(4) 0.0267(17) Uani 1 1 d . . . . .
H46A H 0.7321 1.2449 0.2068 0.032 Uiso 1 1 calc R U . . .
H46B H 0.8149 1.3051 0.2583 0.032 Uiso 1 1 calc R U . . .
C51A C 0.9096(6) 0.9591(6) 0.2625(4) 0.0250(16) Uani 1 1 d . . . . .
C52A C 0.8578(6) 1.0570(6) 0.2305(4) 0.0215(15) Uani 1 1 d . . . . .
H52A H 0.8118 1.0636 0.1851 0.026 Uiso 1 1 calc R U . . .
C53A C 0.8703(6) 1.1481(6) 0.2625(4) 0.0247(16) Uani 1 1 d . . . . .
C54A C 0.9353(8) 1.1361(7) 0.3305(4) 0.039(2) Uani 1 1 d . . . . .
H54A H 0.9433 1.1962 0.3540 0.047 Uiso 1 1 calc R U . . .
C55A C 0.9879(8) 1.0373(7) 0.3635(5) 0.047(2) Uani 1 1 d . . . . .
H55A H 1.0311 1.0295 0.4100 0.056 Uiso 1 1 calc R U . . .
C56A C 0.9782(7) 0.9491(7) 0.3293(4) 0.038(2) Uani 1 1 d . . . . .
H56A H 1.0179 0.8823 0.3510 0.045 Uiso 1 1 calc R U . . .
N11B N 0.5838(5) 0.6381(4) 0.2763(3) 0.0181(12) Uani 1 1 d . . . . .
C12B C 0.5083(6) 0.5655(6) 0.3245(4) 0.0257(16) Uani 1 1 d . . . . .
C13B C 0.4966(7) 0.4590(6) 0.3143(5) 0.0328(19) Uani 1 1 d . . . . .
H13B H 0.4446 0.4091 0.3469 0.039 Uiso 1 1 calc R U . . .
C14B C 0.5611(7) 0.4261(7) 0.2566(5) 0.037(2) Uani 1 1 d . . . . .
H14B H 0.5524 0.3543 0.2489 0.045 Uiso 1 1 calc R U . . .
C15B C 0.6375(6) 0.4987(6) 0.2107(4) 0.0264(16) Uani 1 1 d . . . . .
H15B H 0.6832 0.4770 0.1716 0.032 Uiso 1 1 calc R U . . .
C16B C 0.6476(6) 0.6028(6) 0.2218(4) 0.0246(16) Uani 1 1 d . . . . .
H16B H 0.7014 0.6520 0.1899 0.030 Uiso 1 1 calc R U . . .
C21B C 0.4415(7) 0.6160(6) 0.3794(4) 0.0267(17) Uani 1 1 d . . . . .
C22B C 0.3613(8) 0.5617(6) 0.4347(4) 0.037(2) Uani 1 1 d . . . . .
C23B C 0.2951(8) 0.6139(7) 0.4816(5) 0.052(3) Uani 1 1 d . . . . .
H23B H 0.2413 0.5754 0.5195 0.062 Uiso 1 1 calc R U . . .
C24B C 0.3111(8) 0.7251(8) 0.4705(5) 0.051(3) Uani 1 1 d . . . . .
C25B C 0.3907(7) 0.7838(7) 0.4180(5) 0.038(2) Uani 1 1 d . . . . .
H25B H 0.3996 0.8599 0.4135 0.045 Uiso 1 1 calc R U . . .
C26B C 0.4588(6) 0.7293(6) 0.3707(4) 0.0242(16) Uani 1 1 d . . . . .
F22B F 0.3447(5) 0.4520(4) 0.4441(3) 0.0620(16) Uani 1 1 d . . . . .
F24B F 0.2431(5) 0.7778(5) 0.5148(3) 0.076(2) Uani 1 1 d . . . . .
N11C N 0.5685(5) 0.9448(5) 0.3164(3) 0.0234(13) Uani 1 1 d . . . . .
C12C C 0.6308(7) 0.9557(6) 0.3813(4) 0.0283(17) Uani 1 1 d . . . . .
C13C C 0.6148(8) 1.0487(6) 0.4087(5) 0.039(2) Uani 1 1 d . . . . .
H13C H 0.6559 1.0560 0.4537 0.047 Uiso 1 1 calc R U . . .
C14C C 0.5392(8) 1.1317(7) 0.3709(5) 0.045(2) Uani 1 1 d . . . . .
H14C H 0.5264 1.1950 0.3904 0.054 Uiso 1 1 calc R U . . .
C15C C 0.4832(7) 1.1216(6) 0.3052(5) 0.0339(19) Uani 1 1 d . . . . .
H15C H 0.4331 1.1787 0.2777 0.041 Uiso 1 1 calc R U . . .
C16C C 0.5003(6) 1.0276(6) 0.2794(4) 0.0255(16) Uani 1 1 d . . . . .
H16C H 0.4619 1.0215 0.2333 0.031 Uiso 1 1 calc R U . . .
C21C C 0.7087(6) 0.8605(6) 0.4132(4) 0.0255(16) Uani 1 1 d . . . . .
C22C C 0.7878(8) 0.8506(7) 0.4741(5) 0.039(2) Uani 1 1 d . . . . .
C23C C 0.8650(8) 0.7650(7) 0.4968(5) 0.047(2) Uani 1 1 d . . . . .
H23C H 0.9193 0.7619 0.5384 0.056 Uiso 1 1 calc R U . . .
C24C C 0.8625(7) 0.6831(6) 0.4582(5) 0.037(2) Uani 1 1 d . . . . .
C25C C 0.7840(6) 0.6848(6) 0.3971(4) 0.0297(17) Uani 1 1 d . . . . .
H25C H 0.7838 0.6260 0.3719 0.036 Uiso 1 1 calc R U . . .
C26C C 0.7046(6) 0.7746(5) 0.3732(4) 0.0221(15) Uani 1 1 d . . . . .
F22C F 0.7907(5) 0.9305(4) 0.5141(3) 0.0639(16) Uani 1 1 d . . . . .
F24C F 0.9365(5) 0.5952(4) 0.4795(3) 0.0563(14) Uani 1 1 d . . . . .
C11D C 1.1742(8) 1.3471(8) 0.2918(4) 0.035(2) Uani 1 1 d . . . . .
O12D O 1.2314(6) 1.2902(5) 0.3245(4) 0.0513(17) Uani 1 1 d . . . . .
C21D C 0.9431(7) 1.4358(6) 0.3143(4) 0.0305(18) Uani 1 1 d . . . . .
O22D O 0.8679(5) 1.4216(5) 0.3622(3) 0.0411(14) Uani 1 1 d . . . . .
C31D C 1.1275(6) 1.5683(6) 0.2884(4) 0.0299(18) Uani 1 1 d . . . . .
O32D O 1.1545(5) 1.6373(5) 0.3178(3) 0.0464(16) Uani 1 1 d . . . . .
N1S N 0.5284(7) 0.1996(6) 0.1098(4) 0.0395(17) Uani 1 1 d . . . . .
O1S O 0.6280(5) 0.1501(6) 0.1060(3) 0.0565(18) Uani 1 1 d . . . . .
O2S O 0.4350(5) 0.1527(7) 0.0965(4) 0.076(3) Uani 1 1 d . . . . .
O3S O 0.5320(9) 0.2867(6) 0.1298(4) 0.085(3) Uani 1 1 d . . . . .
N11S N 0.9222(6) 0.9571(6) 0.9170(4) 0.0446(18) Uani 1 1 d . . . . .
C12S C 0.8753(7) 0.9204(6) 0.8722(5) 0.0331(19) Uani 1 1 d . . . . .
C13S C 0.8154(7) 0.8749(7) 0.8129(5) 0.045(2) Uani 1 1 d . . . . .
H13D H 0.7815 0.9342 0.7739 0.067 Uiso 1 1 calc R U . . .
H13E H 0.7485 0.8263 0.8354 0.067 Uiso 1 1 calc R U . . .
H13F H 0.8762 0.8340 0.7900 0.067 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 C26B 2.005(7) . ?
Ir1 C26C 2.013(7) . ?
Ir1 N11C 2.046(5) . ?
Ir1 N11B 2.048(5) . ?
Ir1 N22A 2.150(5) . ?
Ir1 N11A 2.169(5) . ?
Re2 C21D 1.909(8) . ?
Re2 C31D 1.917(7) . ?
Re2 C11D 1.977(10) . ?
Re2 N42A 2.175(5) . ?
Re2 N31A 2.205(5) . ?
Re2 Cl1 2.487(2) . ?
N11A C16A 1.344(8) . ?
N11A C12A 1.362(8) . ?
C12A C13A 1.397(9) . ?
C12A C23A 1.462(9) . ?
C13A C14A 1.373(10) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.382(11) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.386(10) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
N21A C25A 1.359(8) . ?
N21A N22A 1.368(7) . ?
N21A C26A 1.455(8) . ?
N22A C23A 1.351(8) . ?
C23A C24A 1.397(9) . ?
C24A C25A 1.377(9) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9500 . ?
C26A C51A 1.520(9) . ?
C26A H26A 0.9900 . ?
C26A H26B 0.9900 . ?
N31A C36A 1.350(8) . ?
N31A C32A 1.361(8) . ?
C32A C33A 1.384(10) . ?
C32A C43A 1.459(9) . ?
C33A C34A 1.386(10) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.366(10) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.397(10) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
N41A C45A 1.345(8) . ?
N41A N42A 1.367(7) . ?
N41A C46A 1.466(9) . ?
N42A C43A 1.351(9) . ?
C43A C44A 1.399(9) . ?
C44A C45A 1.363(10) . ?
C44A H44A 0.9500 . ?
C45A H45A 0.9500 . ?
C46A C53A 1.498(10) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C51A C52A 1.363(10) . ?
C51A C56A 1.400(10) . ?
C52A C53A 1.401(9) . ?
C52A H52A 0.9500 . ?
C53A C54A 1.396(10) . ?
C54A C55A 1.381(12) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.388(11) . ?
C55A H55A 0.9500 . ?
C56A H56A 0.9500 . ?
N11B C16B 1.353(8) . ?
N11B C12B 1.387(9) . ?
C12B C13B 1.400(10) . ?
C12B C21B 1.476(10) . ?
C13B C14B 1.391(10) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.372(10) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.375(9) . ?
C15B H15B 0.9500 . ?
C16B H16B 0.9500 . ?
C21B C22B 1.388(10) . ?
C21B C26B 1.416(10) . ?
C22B F22B 1.368(9) . ?
C22B C23B 1.379(11) . ?
C23B C24B 1.383(12) . ?
C23B H23B 0.9500 . ?
C24B F24B 1.361(9) . ?
C24B C25B 1.375(11) . ?
C25B C26B 1.412(10) . ?
C25B H25B 0.9500 . ?
N11C C16C 1.333(9) . ?
N11C C12C 1.389(9) . ?
C12C C13C 1.378(10) . ?
C12C C21C 1.475(10) . ?
C13C C14C 1.384(12) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.366(11) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.375(10) . ?
C15C H15C 0.9500 . ?
C16C H16C 0.9500 . ?
C21C C22C 1.381(10) . ?
C21C C26C 1.427(9) . ?
C22C C23C 1.354(12) . ?
C22C F22C 1.361(9) . ?
C23C C24C 1.366(12) . ?
C23C H23C 0.9500 . ?
C24C F24C 1.351(9) . ?
C24C C25C 1.392(10) . ?
C25C C26C 1.411(10) . ?
C25C H25C 0.9500 . ?
C11D O12D 1.031(9) . ?
C21D O22D 1.173(8) . ?
C31D O32D 1.151(8) . ?
N1S O2S 1.224(8) . ?
N1S O3S 1.228(9) . ?
N1S O1S 1.254(9) . ?
N11S C12S 1.137(10) . ?
C12S C13S 1.474(12) . ?
C13S H13D 0.9800 . ?
C13S H13E 0.9800 . ?
C13S H13F 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
C26B Ir1 C26C 85.6(3) . . ?
C26B Ir1 N11C 92.9(2) . . ?
C26C Ir1 N11C 80.3(3) . . ?
C26B Ir1 N11B 80.8(2) . . ?
C26C Ir1 N11B 95.8(2) . . ?
N11C Ir1 N11B 172.9(2) . . ?
C26B Ir1 N22A 169.7(2) . . ?
C26C Ir1 N22A 103.8(2) . . ?
N11C Ir1 N22A 93.0(2) . . ?
N11B Ir1 N22A 93.7(2) . . ?
C26B Ir1 N11A 95.8(2) . . ?
C26C Ir1 N11A 177.5(2) . . ?
N11C Ir1 N11A 97.4(2) . . ?
N11B Ir1 N11A 86.6(2) . . ?
N22A Ir1 N11A 75.1(2) . . ?
C21D Re2 C31D 85.1(3) . . ?
C21D Re2 C11D 92.3(3) . . ?
C31D Re2 C11D 92.7(3) . . ?
C21D Re2 N42A 100.9(2) . . ?
C31D Re2 N42A 170.8(3) . . ?
C11D Re2 N42A 94.0(3) . . ?
C21D Re2 N31A 174.7(2) . . ?
C31D Re2 N31A 99.8(2) . . ?
C11D Re2 N31A 89.6(3) . . ?
N42A Re2 N31A 74.0(2) . . ?
C21D Re2 Cl1 94.1(3) . . ?
C31D Re2 Cl1 87.7(3) . . ?
C11D Re2 Cl1 173.6(2) . . ?
N42A Re2 Cl1 84.90(16) . . ?
N31A Re2 Cl1 84.00(16) . . ?
C16A N11A C12A 118.4(6) . . ?
C16A N11A Ir1 124.8(5) . . ?
C12A N11A Ir1 116.6(4) . . ?
N11A C12A C13A 121.8(6) . . ?
N11A C12A C23A 114.7(6) . . ?
C13A C12A C23A 123.5(6) . . ?
C14A C13A C12A 119.3(7) . . ?
C14A C13A H13A 120.4 . . ?
C12A C13A H13A 120.4 . . ?
C13A C14A C15A 118.6(7) . . ?
C13A C14A H14A 120.7 . . ?
C15A C14A H14A 120.7 . . ?
C14A C15A C16A 120.2(7) . . ?
C14A C15A H15A 119.9 . . ?
C16A C15A H15A 119.9 . . ?
N11A C16A C15A 121.7(7) . . ?
N11A C16A H16A 119.2 . . ?
C15A C16A H16A 119.2 . . ?
C25A N21A N22A 110.9(5) . . ?
C25A N21A C26A 127.9(5) . . ?
N22A N21A C26A 121.2(5) . . ?
C23A N22A N21A 104.9(5) . . ?
C23A N22A Ir1 116.7(4) . . ?
N21A N22A Ir1 137.3(4) . . ?
N22A C23A C24A 111.4(6) . . ?
N22A C23A C12A 116.3(6) . . ?
C24A C23A C12A 132.3(6) . . ?
C25A C24A C23A 105.0(6) . . ?
C25A C24A H24A 127.5 . . ?
C23A C24A H24A 127.5 . . ?
N21A C25A C24A 107.8(6) . . ?
N21A C25A H25A 126.1 . . ?
C24A C25A H25A 126.1 . . ?
N21A C26A C51A 113.5(5) . . ?
N21A C26A H26A 108.9 . . ?
C51A C26A H26A 108.9 . . ?
N21A C26A H26B 108.9 . . ?
C51A C26A H26B 108.9 . . ?
H26A C26A H26B 107.7 . . ?
C36A N31A C32A 118.1(6) . . ?
C36A N31A Re2 125.0(5) . . ?
C32A N31A Re2 116.7(4) . . ?
N31A C32A C33A 121.7(6) . . ?
N31A C32A C43A 114.7(6) . . ?
C33A C32A C43A 123.6(6) . . ?
C32A C33A C34A 119.6(7) . . ?
C32A C33A H33A 120.2 . . ?
C34A C33A H33A 120.2 . . ?
C35A C34A C33A 119.0(7) . . ?
C35A C34A H34A 120.5 . . ?
C33A C34A H34A 120.5 . . ?
C34A C35A C36A 119.5(7) . . ?
C34A C35A H35A 120.2 . . ?
C36A C35A H35A 120.2 . . ?
N31A C36A C35A 122.0(7) . . ?
N31A C36A H36A 119.0 . . ?
C35A C36A H36A 119.0 . . ?
C45A N41A N42A 110.2(6) . . ?
C45A N41A C46A 125.6(6) . . ?
N42A N41A C46A 122.9(5) . . ?
C43A N42A N41A 105.5(5) . . ?
C43A N42A Re2 116.8(4) . . ?
N41A N42A Re2 136.0(4) . . ?
N42A C43A C44A 110.3(6) . . ?
N42A C43A C32A 116.7(6) . . ?
C44A C43A C32A 133.0(6) . . ?
C45A C44A C43A 105.1(6) . . ?
C45A C44A H44A 127.4 . . ?
C43A C44A H44A 127.4 . . ?
N41A C45A C44A 108.8(6) . . ?
N41A C45A H45A 125.6 . . ?
C44A C45A H45A 125.6 . . ?
N41A C46A C53A 111.7(6) . . ?
N41A C46A H46A 109.3 . . ?
C53A C46A H46A 109.3 . . ?
N41A C46A H46B 109.3 . . ?
C53A C46A H46B 109.3 . . ?
H46A C46A H46B 107.9 . . ?
C52A C51A C56A 119.2(7) . . ?
C52A C51A C26A 123.1(6) . . ?
C56A C51A C26A 117.7(7) . . ?
C51A C52A C53A 122.0(7) . . ?
C51A C52A H52A 119.0 . . ?
C53A C52A H52A 119.0 . . ?
C54A C53A C52A 118.2(7) . . ?
C54A C53A C46A 121.8(6) . . ?
C52A C53A C46A 119.9(6) . . ?
C55A C54A C53A 120.2(7) . . ?
C55A C54A H54A 119.9 . . ?
C53A C54A H54A 119.9 . . ?
C54A C55A C56A 120.5(7) . . ?
C54A C55A H55A 119.7 . . ?
C56A C55A H55A 119.7 . . ?
C55A C56A C51A 119.7(8) . . ?
C55A C56A H56A 120.1 . . ?
C51A C56A H56A 120.1 . . ?
C16B N11B C12B 118.9(6) . . ?
C16B N11B Ir1 125.1(5) . . ?
C12B N11B Ir1 115.9(4) . . ?
N11B C12B C13B 119.5(6) . . ?
N11B C12B C21B 113.0(6) . . ?
C13B C12B C21B 127.4(7) . . ?
C14B C13B C12B 120.1(7) . . ?
C14B C13B H13B 119.9 . . ?
C12B C13B H13B 119.9 . . ?
C15B C14B C13B 119.2(7) . . ?
C15B C14B H14B 120.4 . . ?
C13B C14B H14B 120.4 . . ?
C14B C15B C16B 119.6(7) . . ?
C14B C15B H15B 120.2 . . ?
C16B C15B H15B 120.2 . . ?
N11B C16B C15B 122.5(7) . . ?
N11B C16B H16B 118.7 . . ?
C15B C16B H16B 118.7 . . ?
C22B C21B C26B 119.5(7) . . ?
C22B C21B C12B 125.0(7) . . ?
C26B C21B C12B 115.4(6) . . ?
F22B C22B C23B 117.2(7) . . ?
F22B C22B C21B 120.1(7) . . ?
C23B C22B C21B 122.7(7) . . ?
C22B C23B C24B 116.6(7) . . ?
C22B C23B H23B 121.7 . . ?
C24B C23B H23B 121.7 . . ?
F24B C24B C25B 119.1(8) . . ?
F24B C24B C23B 117.0(7) . . ?
C25B C24B C23B 123.9(7) . . ?
C24B C25B C26B 119.0(7) . . ?
C24B C25B H25B 120.5 . . ?
C26B C25B H25B 120.5 . . ?
C25B C26B C21B 118.2(6) . . ?
C25B C26B Ir1 127.0(5) . . ?
C21B C26B Ir1 114.7(5) . . ?
C16C N11C C12C 119.0(6) . . ?
C16C N11C Ir1 124.7(5) . . ?
C12C N11C Ir1 116.2(5) . . ?
C13C C12C N11C 119.5(7) . . ?
C13C C12C C21C 127.7(7) . . ?
N11C C12C C21C 112.8(6) . . ?
C12C C13C C14C 120.3(8) . . ?
C12C C13C H13C 119.9 . . ?
C14C C13C H13C 119.9 . . ?
C15C C14C C13C 119.4(7) . . ?
C15C C14C H14C 120.3 . . ?
C13C C14C H14C 120.3 . . ?
C14C C15C C16C 119.1(8) . . ?
C14C C15C H15C 120.5 . . ?
C16C C15C H15C 120.5 . . ?
N11C C16C C15C 122.7(7) . . ?
N11C C16C H16C 118.6 . . ?
C15C C16C H16C 118.6 . . ?
C22C C21C C26C 118.6(7) . . ?
C22C C21C C12C 126.2(7) . . ?
C26C C21C C12C 115.0(6) . . ?
C23C C22C F22C 117.0(7) . . ?
C23C C22C C21C 123.6(8) . . ?
F22C C22C C21C 119.4(8) . . ?
C22C C23C C24C 118.1(7) . . ?
C22C C23C H23C 121.0 . . ?
C24C C23C H23C 121.0 . . ?
F24C C24C C23C 120.2(7) . . ?
F24C C24C C25C 117.3(7) . . ?
C23C C24C C25C 122.5(8) . . ?
C24C C25C C26C 119.3(7) . . ?
C24C C25C H25C 120.4 . . ?
C26C C25C H25C 120.4 . . ?
C25C C26C C21C 118.0(6) . . ?
C25C C26C Ir1 127.4(5) . . ?
C21C C26C Ir1 114.6(5) . . ?
O12D C11D Re2 175.1(8) . . ?
O22D C21D Re2 178.4(7) . . ?
O32D C31D Re2 173.1(7) . . ?
O2S N1S O3S 126.0(9) . . ?
O2S N1S O1S 115.7(7) . . ?
O3S N1S O1S 118.2(8) . . ?
N11S C12S C13S 178.7(9) . . ?
C12S C13S H13D 109.5 . . ?
C12S C13S H13E 109.5 . . ?
H13D C13S H13E 109.5 . . ?
C12S C13S H13F 109.5 . . ?
H13D C13S H13F 109.5 . . ?
H13E C13S H13F 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
C16A N11A C12A C13A 0.8(9) . . . . ?
Ir1 N11A C12A C13A 175.7(5) . . . . ?
C16A N11A C12A C23A -178.6(6) . . . . ?
Ir1 N11A C12A C23A -3.7(7) . . . . ?
N11A C12A C13A C14A -1.0(10) . . . . ?
C23A C12A C13A C14A 178.4(6) . . . . ?
C12A C13A C14A C15A -0.7(10) . . . . ?
C13A C14A C15A C16A 2.6(11) . . . . ?
C12A N11A C16A C15A 1.2(10) . . . . ?
Ir1 N11A C16A C15A -173.3(5) . . . . ?
C14A C15A C16A N11A -2.9(11) . . . . ?
C25A N21A N22A C23A 0.7(7) . . . . ?
C26A N21A N22A C23A 179.8(5) . . . . ?
C25A N21A N22A Ir1 167.7(5) . . . . ?
C26A N21A N22A Ir1 -13.3(9) . . . . ?
N21A N22A C23A C24A -0.5(7) . . . . ?
Ir1 N22A C23A C24A -170.6(4) . . . . ?
N21A N22A C23A C12A 177.6(5) . . . . ?
Ir1 N22A C23A C12A 7.5(7) . . . . ?
N11A C12A C23A N22A -2.4(8) . . . . ?
C13A C12A C23A N22A 178.1(6) . . . . ?
N11A C12A C23A C24A 175.2(7) . . . . ?
C13A C12A C23A C24A -4.2(11) . . . . ?
N22A C23A C24A C25A 0.1(8) . . . . ?
C12A C23A C24A C25A -177.6(7) . . . . ?
N22A N21A C25A C24A -0.7(7) . . . . ?
C26A N21A C25A C24A -179.7(6) . . . . ?
C23A C24A C25A N21A 0.4(7) . . . . ?
C25A N21A C26A C51A 103.2(7) . . . . ?
N22A N21A C26A C51A -75.7(7) . . . . ?
C36A N31A C32A C33A -1.7(10) . . . . ?
Re2 N31A C32A C33A 175.5(5) . . . . ?
C36A N31A C32A C43A 179.6(6) . . . . ?
Re2 N31A C32A C43A -3.2(8) . . . . ?
N31A C32A C33A C34A 0.2(11) . . . . ?
C43A C32A C33A C34A 178.8(7) . . . . ?
C32A C33A C34A C35A 1.6(11) . . . . ?
C33A C34A C35A C36A -1.9(11) . . . . ?
C32A N31A C36A C35A 1.4(11) . . . . ?
Re2 N31A C36A C35A -175.6(5) . . . . ?
C34A C35A C36A N31A 0.4(12) . . . . ?
C45A N41A N42A C43A 1.0(8) . . . . ?
C46A N41A N42A C43A 169.1(6) . . . . ?
C45A N41A N42A Re2 164.3(5) . . . . ?
C46A N41A N42A Re2 -27.6(10) . . . . ?
N41A N42A C43A C44A -1.1(8) . . . . ?
Re2 N42A C43A C44A -168.2(5) . . . . ?
N41A N42A C43A C32A 178.3(6) . . . . ?
Re2 N42A C43A C32A 11.2(8) . . . . ?
N31A C32A C43A N42A -5.2(9) . . . . ?
C33A C32A C43A N42A 176.1(7) . . . . ?
N31A C32A C43A C44A 174.0(8) . . . . ?
C33A C32A C43A C44A -4.7(13) . . . . ?
N42A C43A C44A C45A 0.8(8) . . . . ?
C32A C43A C44A C45A -178.4(8) . . . . ?
N42A N41A C45A C44A -0.5(8) . . . . ?
C46A N41A C45A C44A -168.2(7) . . . . ?
C43A C44A C45A N41A -0.2(8) . . . . ?
C45A N41A C46A C53A 83.2(8) . . . . ?
N42A N41A C46A C53A -83.1(7) . . . . ?
N21A C26A C51A C52A -17.0(9) . . . . ?
N21A C26A C51A C56A 166.1(6) . . . . ?
C56A C51A C52A C53A -0.4(10) . . . . ?
C26A C51A C52A C53A -177.1(6) . . . . ?
C51A C52A C53A C54A -1.8(10) . . . . ?
C51A C52A C53A C46A 176.5(6) . . . . ?
N41A C46A C53A C54A 104.6(7) . . . . ?
N41A C46A C53A C52A -73.6(8) . . . . ?
C52A C53A C54A C55A 1.6(11) . . . . ?
C46A C53A C54A C55A -176.7(7) . . . . ?
C53A C54A C55A C56A 0.8(13) . . . . ?
C54A C55A C56A C51A -3.0(13) . . . . ?
C52A C51A C56A C55A 2.8(11) . . . . ?
C26A C51A C56A C55A 179.7(7) . . . . ?
C16B N11B C12B C13B -2.1(10) . . . . ?
Ir1 N11B C12B C13B 173.6(5) . . . . ?
C16B N11B C12B C21B -178.1(6) . . . . ?
Ir1 N11B C12B C21B -2.5(7) . . . . ?
N11B C12B C13B C14B 0.5(11) . . . . ?
C21B C12B C13B C14B 175.9(7) . . . . ?
C12B C13B C14B C15B 1.1(12) . . . . ?
C13B C14B C15B C16B -1.1(12) . . . . ?
C12B N11B C16B C15B 2.2(10) . . . . ?
Ir1 N11B C16B C15B -173.1(5) . . . . ?
C14B C15B C16B N11B -0.6(11) . . . . ?
N11B C12B C21B C22B -179.1(7) . . . . ?
C13B C12B C21B C22B 5.2(13) . . . . ?
N11B C12B C21B C26B 3.9(9) . . . . ?
C13B C12B C21B C26B -171.8(7) . . . . ?
C26B C21B C22B F22B -179.4(7) . . . . ?
C12B C21B C22B F22B 3.7(12) . . . . ?
C26B C21B C22B C23B 1.1(13) . . . . ?
C12B C21B C22B C23B -175.8(8) . . . . ?
F22B C22B C23B C24B -178.8(8) . . . . ?
C21B C22B C23B C24B 0.7(14) . . . . ?
C22B C23B C24B F24B 177.9(8) . . . . ?
C22B C23B C24B C25B -2.0(15) . . . . ?
F24B C24B C25B C26B -178.4(8) . . . . ?
C23B C24B C25B C26B 1.5(15) . . . . ?
C24B C25B C26B C21B 0.3(12) . . . . ?
C24B C25B C26B Ir1 179.4(7) . . . . ?
C22B C21B C26B C25B -1.6(11) . . . . ?
C12B C21B C26B C25B 175.6(7) . . . . ?
C22B C21B C26B Ir1 179.3(6) . . . . ?
C12B C21B C26B Ir1 -3.5(8) . . . . ?
C16C N11C C12C C13C 4.0(10) . . . . ?
Ir1 N11C C12C C13C -171.4(6) . . . . ?
C16C N11C C12C C21C -176.3(6) . . . . ?
Ir1 N11C C12C C21C 8.4(7) . . . . ?
N11C C12C C13C C14C -1.3(12) . . . . ?
C21C C12C C13C C14C 179.0(8) . . . . ?
C12C C13C C14C C15C -1.7(13) . . . . ?
C13C C14C C15C C16C 2.0(12) . . . . ?
C12C N11C C16C C15C -3.8(10) . . . . ?
Ir1 N11C C16C C15C 171.2(5) . . . . ?
C14C C15C C16C N11C 0.8(12) . . . . ?
C13C C12C C21C C22C -5.1(13) . . . . ?
N11C C12C C21C C22C 175.2(7) . . . . ?
C13C C12C C21C C26C 178.6(7) . . . . ?
N11C C12C C21C C26C -1.1(9) . . . . ?
C26C C21C C22C C23C 2.1(12) . . . . ?
C12C C21C C22C C23C -174.1(8) . . . . ?
C26C C21C C22C F22C -178.4(7) . . . . ?
C12C C21C C22C F22C 5.4(12) . . . . ?
F22C C22C C23C C24C 179.1(8) . . . . ?
C21C C22C C23C C24C -1.4(14) . . . . ?
C22C C23C C24C F24C -179.0(8) . . . . ?
C22C C23C C24C C25C -0.1(13) . . . . ?
F24C C24C C25C C26C 179.7(6) . . . . ?
C23C C24C C25C C26C 0.8(12) . . . . ?
C24C C25C C26C C21C 0.0(10) . . . . ?
C24C C25C C26C Ir1 -177.8(5) . . . . ?
C22C C21C C26C C25C -1.3(10) . . . . ?
C12C C21C C26C C25C 175.2(6) . . . . ?
C22C C21C C26C Ir1 176.7(6) . . . . ?
C12C C21C C26C Ir1 -6.7(8) . . . . ?

_refine_diff_density_max         1.570
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.175


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'MeCN, ether'
_exptl_crystal_preparation       Luminescent
