# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_iriflu
_database_code_depnum_ccdc_archive 'CCDC 1516674'
_audit_update_record             
;
2016-11-11 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H49 Ir N6 O2'
_chemical_formula_weight         958.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Ir Ir -1.4442 7.9887 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   13.0020(3)
_cell_length_b                   18.8143(3)
_cell_length_c                   17.6588(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.919(2)
_cell_angle_gamma                90.00
_cell_volume                     4035.02(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    53966
_cell_measurement_theta_min      2.6130
_cell_measurement_theta_max      30.7410

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1936
_exptl_absorpt_coefficient_mu    3.359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71537
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;

_exptl_special_details           
;
 A small satellite crystal falsified some intensities, mostly
 for reflections with l = 5 or 7.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            212736
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.44
_diffrn_reflns_theta_max         31.12
_reflns_number_total             12464
_reflns_number_gt                11094
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0154P)²+8.4706P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12464
_refine_ls_number_parameters     535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0270
_refine_ls_wR_factor_ref         0.0585
_refine_ls_wR_factor_gt          0.0563
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_restrained_S_all      1.149
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.685176(7) 0.239021(4) 0.492303(5) 0.00966(3) Uani 1 1 d . . .
N1 N 0.58663(18) 0.11471(11) 0.56838(13) 0.0156(4) Uani 1 1 d . . .
N2 N 0.48323(17) 0.15484(11) 0.44993(12) 0.0142(4) Uani 1 1 d . . .
N3 N 0.88169(17) 0.22293(11) 0.66180(12) 0.0138(4) Uani 1 1 d . . .
N4 N 0.89749(16) 0.16629(10) 0.55873(12) 0.0125(4) Uani 1 1 d . . .
N5 N 0.57218(16) 0.33441(10) 0.59014(12) 0.0120(4) Uani 1 1 d . . .
N6 N 0.66681(16) 0.38963(10) 0.52856(12) 0.0112(4) Uani 1 1 d . . .
C1 C 0.5854(2) 0.16220(12) 0.50986(14) 0.0134(4) Uani 1 1 d . . .
C2 C 0.4853(2) 0.08056(13) 0.54839(16) 0.0173(5) Uani 1 1 d . . .
C3 C 0.4474(2) 0.03143(14) 0.59167(18) 0.0231(5) Uani 1 1 d . . .
H3 H 0.4936 0.0148 0.6435 0.028 Uiso 1 1 calc R . .
C4 C 0.3402(3) 0.00795(15) 0.55621(19) 0.0278(6) Uani 1 1 d . . .
H4 H 0.3115 -0.0250 0.5843 0.033 Uiso 1 1 calc R . .
C5 C 0.2735(2) 0.03200(15) 0.4797(2) 0.0268(6) Uani 1 1 d . . .
H5 H 0.2003 0.0146 0.4567 0.032 Uiso 1 1 calc R . .
C6 C 0.3109(2) 0.08075(14) 0.43618(18) 0.0224(5) Uani 1 1 d . . .
H6 H 0.2649 0.0966 0.3840 0.027 Uiso 1 1 calc R . .
C7 C 0.4183(2) 0.10541(13) 0.47210(16) 0.0168(5) Uani 1 1 d . . .
C8 C 0.4594(2) 0.20118(12) 0.38174(14) 0.0138(4) Uani 1 1 d . . .
C9 C 0.54437(19) 0.25014(12) 0.38917(14) 0.0122(4) Uani 1 1 d . . .
C10 C 0.5241(2) 0.29703(12) 0.32386(14) 0.0137(4) Uani 1 1 d . . .
H10 H 0.5791 0.3307 0.3251 0.016 Uiso 1 1 calc R . .
C11 C 0.4260(2) 0.29609(13) 0.25700(14) 0.0166(5) Uani 1 1 d . . .
H11 H 0.4144 0.3296 0.2145 0.020 Uiso 1 1 calc R . .
C12 C 0.3455(2) 0.24634(14) 0.25242(15) 0.0200(5) Uani 1 1 d . . .
H12 H 0.2790 0.2455 0.2066 0.024 Uiso 1 1 calc R . .
C13 C 0.3622(2) 0.19767(14) 0.31496(15) 0.0190(5) Uani 1 1 d . . .
H13 H 0.3081 0.1627 0.3121 0.023 Uiso 1 1 calc R . .
C14 C 0.6766(2) 0.10313(15) 0.64460(16) 0.0240(6) Uani 1 1 d . . .
H14A H 0.7454 0.1203 0.6402 0.036 Uiso 1 1 calc R . .
H14B H 0.6831 0.0522 0.6573 0.036 Uiso 1 1 calc R . .
H14C H 0.6622 0.1291 0.6879 0.036 Uiso 1 1 calc R . .
C15 C 0.82896(19) 0.21178(12) 0.58064(14) 0.0129(4) Uani 1 1 d . . .
C16 C 0.97916(19) 0.18423(12) 0.69128(14) 0.0139(4) Uani 1 1 d . . .
C17 C 1.0551(2) 0.17830(13) 0.76957(15) 0.0176(5) Uani 1 1 d . . .
H17 H 1.0455 0.2026 0.8137 0.021 Uiso 1 1 calc R . .
C18 C 1.1463(2) 0.13499(14) 0.78054(16) 0.0201(5) Uani 1 1 d . . .
H18 H 1.2004 0.1296 0.8332 0.024 Uiso 1 1 calc R . .
C19 C 1.1588(2) 0.09952(14) 0.71515(16) 0.0202(5) Uani 1 1 d . . .
H19 H 1.2220 0.0705 0.7244 0.024 Uiso 1 1 calc R . .
C20 C 1.0824(2) 0.10501(13) 0.63694(15) 0.0169(5) Uani 1 1 d . . .
H20 H 1.0921 0.0805 0.5930 0.020 Uiso 1 1 calc R . .
C21 C 0.99067(19) 0.14807(12) 0.62554(14) 0.0133(4) Uani 1 1 d . . .
C22 C 0.85873(19) 0.14381(12) 0.47617(14) 0.0124(4) Uani 1 1 d . . .
C23 C 0.75270(19) 0.16963(12) 0.43110(14) 0.0113(4) Uani 1 1 d . . .
C24 C 0.7108(2) 0.14830(12) 0.34990(14) 0.0140(4) Uani 1 1 d . . .
H24 H 0.6393 0.1639 0.3168 0.017 Uiso 1 1 calc R . .
C25 C 0.7697(2) 0.10502(13) 0.31561(14) 0.0155(4) Uani 1 1 d . . .
H25 H 0.7378 0.0908 0.2605 0.019 Uiso 1 1 calc R . .
C26 C 0.8750(2) 0.08282(13) 0.36227(15) 0.0180(5) Uani 1 1 d . . .
H26 H 0.9161 0.0544 0.3386 0.022 Uiso 1 1 calc R . .
C27 C 0.9208(2) 0.10194(13) 0.44353(15) 0.0175(5) Uani 1 1 d . . .
H27 H 0.9928 0.0868 0.4760 0.021 Uiso 1 1 calc R . .
C28 C 0.8408(2) 0.26645(15) 0.71290(15) 0.0208(5) Uani 1 1 d . . .
H28A H 0.7774 0.2942 0.6788 0.031 Uiso 1 1 calc R . .
H28B H 0.8991 0.2987 0.7453 0.031 Uiso 1 1 calc R . .
H28C H 0.8183 0.2358 0.7491 0.031 Uiso 1 1 calc R . .
C29 C 0.63471(18) 0.32277(12) 0.54392(13) 0.0107(4) Uani 1 1 d . . .
C30 C 0.56526(19) 0.40652(12) 0.60513(14) 0.0124(4) Uani 1 1 d . . .
C31 C 0.5112(2) 0.44119(14) 0.64966(15) 0.0164(5) Uani 1 1 d . . .
H31 H 0.4699 0.4159 0.6757 0.020 Uiso 1 1 calc R . .
C32 C 0.5207(2) 0.51483(14) 0.65412(15) 0.0185(5) Uani 1 1 d . . .
H32 H 0.4851 0.5407 0.6839 0.022 Uiso 1 1 calc R . .
C33 C 0.5818(2) 0.55136(13) 0.61571(15) 0.0170(5) Uani 1 1 d . . .
H33 H 0.5868 0.6017 0.6202 0.020 Uiso 1 1 calc R . .
C34 C 0.6355(2) 0.51646(13) 0.57117(15) 0.0147(4) Uani 1 1 d . . .
H34 H 0.6768 0.5419 0.5452 0.018 Uiso 1 1 calc R . .
C35 C 0.62626(18) 0.44252(12) 0.56603(14) 0.0121(4) Uani 1 1 d . . .
C36 C 0.73323(18) 0.39231(12) 0.47942(14) 0.0119(4) Uani 1 1 d . . .
C37 C 0.75846(18) 0.32467(12) 0.45691(13) 0.0115(4) Uani 1 1 d . . .
C38 C 0.8260(2) 0.32487(13) 0.40992(15) 0.0156(4) Uani 1 1 d . . .
H38 H 0.8469 0.2808 0.3934 0.019 Uiso 1 1 calc R . .
C39 C 0.8631(2) 0.38763(14) 0.38691(17) 0.0210(5) Uani 1 1 d . . .
H39 H 0.9088 0.3857 0.3553 0.025 Uiso 1 1 calc R . .
C40 C 0.8341(2) 0.45297(14) 0.40963(18) 0.0229(5) Uani 1 1 d . . .
H40 H 0.8592 0.4956 0.3933 0.028 Uiso 1 1 calc R . .
C41 C 0.7680(2) 0.45575(13) 0.45633(16) 0.0178(5) Uani 1 1 d . . .
H41 H 0.7470 0.5001 0.4721 0.021 Uiso 1 1 calc R . .
C42 C 0.5242(2) 0.28035(14) 0.62631(16) 0.0184(5) Uani 1 1 d . . .
H42A H 0.5236 0.2346 0.5996 0.028 Uiso 1 1 calc R . .
H42B H 0.4486 0.2939 0.6195 0.028 Uiso 1 1 calc R . .
H42C H 0.5680 0.2762 0.6842 0.028 Uiso 1 1 calc R . .
O81 O 0.08919(19) 0.08862(13) 0.27291(13) 0.0361(5) Uani 1 1 d . . .
C82 C 0.0528(2) 0.01812(15) 0.24577(17) 0.0248(6) Uani 1 1 d . . .
H82A H 0.0311 -0.0077 0.2866 0.030 Uiso 1 1 calc R . .
H82B H 0.1114 -0.0090 0.2350 0.030 Uiso 1 1 calc R . .
C83 C -0.0455(2) 0.02936(15) 0.16832(17) 0.0239(5) Uani 1 1 d . . .
H83A H -0.1145 0.0332 0.1798 0.029 Uiso 1 1 calc R . .
H83B H -0.0527 -0.0101 0.1297 0.029 Uiso 1 1 calc R . .
C84 C -0.0190(2) 0.09972(15) 0.13479(18) 0.0248(6) Uani 1 1 d . . .
H84A H -0.0043 0.0917 0.0842 0.030 Uiso 1 1 calc R . .
H84B H -0.0805 0.1339 0.1239 0.030 Uiso 1 1 calc R . .
C85 C 0.0839(2) 0.12642(16) 0.20256(18) 0.0273(6) Uani 1 1 d . . .
H85A H 0.1504 0.1172 0.1891 0.033 Uiso 1 1 calc R . .
H85B H 0.0786 0.1781 0.2108 0.033 Uiso 1 1 calc R . .
O91 O 1.2463(2) 0.16420(13) 0.98310(16) 0.0425(6) Uani 1 1 d . . .
C92 C 1.1732(3) 0.15494(17) 1.0258(2) 0.0351(7) Uani 1 1 d . . .
H92A H 1.2140 0.1388 1.0819 0.042 Uiso 1 1 calc R . .
H92B H 1.1166 0.1189 0.9985 0.042 Uiso 1 1 calc R . .
C93 C 1.1194(3) 0.22626(16) 1.0266(2) 0.0299(6) Uani 1 1 d . . .
H93A H 1.1063 0.2337 1.0779 0.036 Uiso 1 1 calc R . .
H93B H 1.0488 0.2309 0.9804 0.036 Uiso 1 1 calc R . .
C94 C 1.2064(3) 0.27821(18) 1.0187(2) 0.0367(7) Uani 1 1 d . . .
H94A H 1.1720 0.3229 0.9918 0.044 Uiso 1 1 calc R . .
H94B H 1.2622 0.2896 1.0724 0.044 Uiso 1 1 calc R . .
C95 C 1.2563(3) 0.23781(17) 0.96759(19) 0.0306(6) Uani 1 1 d . . .
H95A H 1.2170 0.2485 0.9095 0.037 Uiso 1 1 calc R . .
H95B H 1.3348 0.2509 0.9820 0.037 Uiso 1 1 calc R . .


_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 C15 2.027(2) . ?
Ir1 C1 2.038(2) . ?
Ir1 C29 2.042(2) . ?
Ir1 C37 2.078(2) . ?
Ir1 C23 2.079(2) . ?
Ir1 C9 2.081(2) . ?
N1 C1 1.362(3) . ?
N1 C2 1.393(3) . ?
N1 C14 1.450(3) . ?
N2 C1 1.379(3) . ?
N2 C7 1.402(3) . ?
N2 C8 1.428(3) . ?
N3 C15 1.366(3) . ?
N3 C16 1.391(3) . ?
N3 C28 1.453(3) . ?
N4 C15 1.387(3) . ?
N4 C21 1.399(3) . ?
N4 C22 1.426(3) . ?
N5 C29 1.360(3) . ?
N5 C30 1.391(3) . ?
N5 C42 1.455(3) . ?
N6 C29 1.382(3) . ?
N6 C35 1.398(3) . ?
N6 C36 1.427(3) . ?
C2 C3 1.397(3) . ?
C2 C7 1.398(4) . ?
C3 C4 1.381(4) . ?
C4 C5 1.394(4) . ?
C5 C6 1.392(4) . ?
C6 C7 1.392(4) . ?
C8 C13 1.389(3) . ?
C8 C9 1.408(3) . ?
C9 C10 1.400(3) . ?
C10 C11 1.394(3) . ?
C11 C12 1.385(4) . ?
C12 C13 1.391(4) . ?
C16 C17 1.387(3) . ?
C16 C21 1.399(3) . ?
C17 C18 1.393(4) . ?
C18 C19 1.393(4) . ?
C19 C20 1.388(4) . ?
C20 C21 1.395(3) . ?
C22 C27 1.392(3) . ?
C22 C23 1.409(3) . ?
C23 C24 1.399(3) . ?
C24 C25 1.396(3) . ?
C25 C26 1.387(4) . ?
C26 C27 1.390(3) . ?
C30 C31 1.390(3) . ?
C30 C35 1.398(3) . ?
C31 C32 1.391(4) . ?
C32 C33 1.395(4) . ?
C33 C34 1.389(3) . ?
C34 C35 1.396(3) . ?
C36 C41 1.388(3) . ?
C36 C37 1.407(3) . ?
C37 C38 1.407(3) . ?
C38 C39 1.390(3) . ?
C39 C40 1.387(4) . ?
C40 C41 1.388(4) . ?
O81 C85 1.412(4) . ?
O81 C82 1.432(4) . ?
C82 C83 1.517(4) . ?
C83 C84 1.538(4) . ?
C84 C85 1.527(4) . ?
O91 C92 1.420(4) . ?
O91 C95 1.427(4) . ?
C92 C93 1.515(4) . ?
C93 C94 1.539(4) . ?
C94 C95 1.494(5) . ?

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
C15 Ir1 C1 99.54(9) . . ?
C15 Ir1 C29 101.92(9) . . ?
C1 Ir1 C29 98.97(9) . . ?
C15 Ir1 C37 91.81(9) . . ?
C1 Ir1 C37 168.64(9) . . ?
C29 Ir1 C37 77.93(9) . . ?
C15 Ir1 C23 78.27(9) . . ?
C1 Ir1 C23 92.49(9) . . ?
C29 Ir1 C23 168.30(9) . . ?
C37 Ir1 C23 90.37(9) . . ?
C15 Ir1 C9 168.62(9) . . ?
C1 Ir1 C9 78.22(9) . . ?
C29 Ir1 C9 89.46(8) . . ?
C37 Ir1 C9 90.77(9) . . ?
C23 Ir1 C9 90.63(9) . . ?
C1 N1 C2 110.9(2) . . ?
C1 N1 C14 126.1(2) . . ?
C2 N1 C14 122.9(2) . . ?
C1 N2 C7 111.3(2) . . ?
C1 N2 C8 116.4(2) . . ?
C7 N2 C8 132.0(2) . . ?
C15 N3 C16 111.2(2) . . ?
C15 N3 C28 125.5(2) . . ?
C16 N3 C28 123.3(2) . . ?
C15 N4 C21 111.42(19) . . ?
C15 N4 C22 116.14(19) . . ?
C21 N4 C22 132.3(2) . . ?
C29 N5 C30 111.36(19) . . ?
C29 N5 C42 126.4(2) . . ?
C30 N5 C42 122.09(19) . . ?
C29 N6 C35 111.31(18) . . ?
C29 N6 C36 116.25(18) . . ?
C35 N6 C36 132.4(2) . . ?
N1 C1 N2 105.3(2) . . ?
N1 C1 Ir1 138.18(18) . . ?
N2 C1 Ir1 116.47(16) . . ?
N1 C2 C3 130.8(2) . . ?
N1 C2 C7 107.3(2) . . ?
C3 C2 C7 121.9(2) . . ?
C4 C3 C2 117.4(3) . . ?
C3 C4 C5 120.9(3) . . ?
C6 C5 C4 122.0(3) . . ?
C5 C6 C7 117.4(3) . . ?
C6 C7 C2 120.4(2) . . ?
C6 C7 N2 134.4(2) . . ?
C2 C7 N2 105.1(2) . . ?
C13 C8 C9 123.8(2) . . ?
C13 C8 N2 123.0(2) . . ?
C9 C8 N2 113.2(2) . . ?
C10 C9 C8 115.1(2) . . ?
C10 C9 Ir1 129.23(17) . . ?
C8 C9 Ir1 115.56(16) . . ?
C11 C10 C9 122.4(2) . . ?
C12 C11 C10 120.1(2) . . ?
C11 C12 C13 119.9(2) . . ?
C8 C13 C12 118.6(2) . . ?
N3 C15 N4 104.8(2) . . ?
N3 C15 Ir1 138.43(18) . . ?
N4 C15 Ir1 116.70(16) . . ?
C17 C16 N3 130.1(2) . . ?
C17 C16 C21 122.6(2) . . ?
N3 C16 C21 107.3(2) . . ?
C16 C17 C18 116.9(2) . . ?
C19 C18 C17 120.7(2) . . ?
C20 C19 C18 122.4(2) . . ?
C19 C20 C21 117.3(2) . . ?
C20 C21 N4 134.6(2) . . ?
C20 C21 C16 120.1(2) . . ?
N4 C21 C16 105.3(2) . . ?
C27 C22 C23 123.8(2) . . ?
C27 C22 N4 123.1(2) . . ?
C23 C22 N4 113.1(2) . . ?
C24 C23 C22 115.1(2) . . ?
C24 C23 Ir1 129.11(17) . . ?
C22 C23 Ir1 115.62(16) . . ?
C25 C24 C23 122.6(2) . . ?
C26 C25 C24 119.8(2) . . ?
C25 C26 C27 120.2(2) . . ?
C26 C27 C22 118.4(2) . . ?
N5 C29 N6 104.98(19) . . ?
N5 C29 Ir1 138.45(17) . . ?
N6 C29 Ir1 116.54(15) . . ?
C31 C30 N5 130.2(2) . . ?
C31 C30 C35 122.9(2) . . ?
N5 C30 C35 106.96(19) . . ?
C30 C31 C32 116.5(2) . . ?
C31 C32 C33 121.2(2) . . ?
C34 C33 C32 122.0(2) . . ?
C33 C34 C35 117.3(2) . . ?
C34 C35 N6 134.6(2) . . ?
C34 C35 C30 120.1(2) . . ?
N6 C35 C30 105.4(2) . . ?
C41 C36 C37 124.2(2) . . ?
C41 C36 N6 122.7(2) . . ?
C37 C36 N6 113.1(2) . . ?
C36 C37 C38 114.9(2) . . ?
C36 C37 Ir1 116.00(16) . . ?
C38 C37 Ir1 128.98(17) . . ?
C39 C38 C37 122.0(2) . . ?
C40 C39 C38 120.6(2) . . ?
C39 C40 C41 119.7(2) . . ?
C40 C41 C36 118.5(2) . . ?
C85 O81 C82 105.4(2) . . ?
O81 C82 C83 104.1(2) . . ?
C82 C83 C84 103.6(2) . . ?
C85 C84 C83 103.6(2) . . ?
O81 C85 C84 106.1(2) . . ?
C92 O91 C95 110.2(2) . . ?
O91 C92 C93 107.2(3) . . ?
C92 C93 C94 101.8(3) . . ?
C95 C94 C93 102.9(3) . . ?
O91 C95 C94 106.8(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C6 H6 O81 0.95 2.43 3.273(4) 148.2 .
C18 H18 O91 0.95 2.58 3.386(4) 142.7 .
C34 H34 O91 0.95 2.63 3.472(3) 148.4 2_756

_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.351
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.115

####################################################################### 
# 
# 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_oschna
_database_code_depnum_ccdc_archive 'CCDC 1516675'
_audit_update_record             
;
2016-11-11 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H53 Ir N3 O'
_chemical_formula_weight         1072.29

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'
Ir Ir -1.4442 7.9887 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   20.9475(4)
_cell_length_b                   12.09289(17)
_cell_length_c                   20.1184(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.360(2)
_cell_angle_gamma                90.00
_cell_volume                     4889.96(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    106113
_cell_measurement_theta_min      2.4690
_cell_measurement_theta_max      30.8030

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2172
_exptl_absorpt_coefficient_mu    2.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76717
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            385454
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         31.11
_reflns_number_total             15100
_reflns_number_gt                13491
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97

_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 THF molecule is disordered over two positions. Despite the use of
 restraints, the geometry of the THF is not entirely satisfactory (for
 instance, the assignment of O/C positions may not be reliable) and should
 be interpreted with great caution. Nevertheless we prefer this model to
 the use of routines such as SQUEEZE.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0223P)²+6.6469P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15100
_refine_ls_number_parameters     645
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0582
_refine_ls_wR_factor_gt          0.0557
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.092
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.276965(3) 0.239908(6) 0.655005(4) 0.01307(2) Uani 1 1 d . . .
N1 N 0.33055(8) 0.03309(13) 0.59359(9) 0.0157(3) Uani 1 1 d . . .
N2 N 0.36559(8) 0.05428(13) 0.70547(9) 0.0153(3) Uani 1 1 d . . .
N3 N 0.19593(8) 0.29264(13) 0.49769(9) 0.0152(3) Uani 1 1 d . . .
N4 N 0.14403(8) 0.20084(14) 0.55941(9) 0.0164(3) Uani 1 1 d . . .
N5 N 0.20639(9) 0.44583(14) 0.70055(9) 0.0173(3) Uani 1 1 d . . .
N6 N 0.29181(9) 0.48057(14) 0.66208(9) 0.0172(3) Uani 1 1 d . . .
C1 C 0.32361(9) 0.09797(15) 0.64622(10) 0.0148(3) Uani 1 1 d . . .
C2 C 0.37703(10) -0.05066(16) 0.61835(11) 0.0163(4) Uani 1 1 d . . .
C3 C 0.40050(11) -0.13326(17) 0.58364(12) 0.0211(4) Uani 1 1 d . . .
H3 H 0.3831 -0.1434 0.5351 0.025 Uiso 1 1 calc R . .
C4 C 0.45070(11) -0.20051(17) 0.62334(13) 0.0246(4) Uani 1 1 d . . .
H4 H 0.4682 -0.2580 0.6014 0.030 Uiso 1 1 calc R . .
C5 C 0.47589(11) -0.18549(18) 0.69446(13) 0.0256(5) Uani 1 1 d . . .
H5 H 0.5105 -0.2325 0.7198 0.031 Uiso 1 1 calc R . .
C6 C 0.45177(11) -0.10351(18) 0.72953(12) 0.0222(4) Uani 1 1 d . . .
H6 H 0.4692 -0.0936 0.7781 0.027 Uiso 1 1 calc R . .
C7 C 0.40079(10) -0.03651(16) 0.69009(11) 0.0173(4) Uani 1 1 d . . .
C8 C 0.36983(10) 0.11370(16) 0.76775(10) 0.0165(4) Uani 1 1 d . . .
C9 C 0.33429(10) 0.21398(17) 0.75615(10) 0.0165(4) Uani 1 1 d . . .
C10 C 0.33665(10) 0.27553(18) 0.81588(11) 0.0202(4) Uani 1 1 d . . .
H10 H 0.3144 0.3447 0.8112 0.024 Uiso 1 1 calc R . .
C11 C 0.37077(11) 0.23818(19) 0.88201(11) 0.0233(4) Uani 1 1 d . . .
H11 H 0.3718 0.2824 0.9213 0.028 Uiso 1 1 calc R . .
C12 C 0.40314(11) 0.1372(2) 0.89065(11) 0.0242(4) Uani 1 1 d . . .
H12 H 0.4256 0.1115 0.9358 0.029 Uiso 1 1 calc R . .
C13 C 0.40277(10) 0.07326(18) 0.83288(11) 0.0210(4) Uani 1 1 d . . .
H13 H 0.4246 0.0036 0.8380 0.025 Uiso 1 1 calc R . .
C14 C 0.29882(10) 0.05524(16) 0.52089(10) 0.0168(4) Uani 1 1 d . . .
H14A H 0.3278 0.0268 0.4934 0.020 Uiso 1 1 calc R . .
H14B H 0.2951 0.1363 0.5140 0.020 Uiso 1 1 calc R . .
C15 C 0.23037(10) 0.00466(16) 0.49319(11) 0.0175(4) Uani 1 1 d . . .
C16 C 0.19886(11) 0.01418(19) 0.42249(11) 0.0240(4) Uani 1 1 d . . .
H16 H 0.2203 0.0519 0.3934 0.029 Uiso 1 1 calc R . .
C17 C 0.13632(12) -0.0312(2) 0.39460(12) 0.0279(5) Uani 1 1 d . . .
H17 H 0.1150 -0.0240 0.3464 0.033 Uiso 1 1 calc R . .
C18 C 0.10455(11) -0.08697(19) 0.43636(13) 0.0256(4) Uani 1 1 d . . .
H18 H 0.0620 -0.1192 0.4169 0.031 Uiso 1 1 calc R . .
C19 C 0.13523(11) -0.09536(19) 0.50651(12) 0.0243(4) Uani 1 1 d . . .
H19 H 0.1135 -0.1328 0.5355 0.029 Uiso 1 1 calc R . .
C20 C 0.19803(11) -0.04919(18) 0.53510(11) 0.0211(4) Uani 1 1 d . . .
H20 H 0.2187 -0.0547 0.5835 0.025 Uiso 1 1 calc R . .
C21 C 0.20467(10) 0.24521(15) 0.56105(10) 0.0149(3) Uani 1 1 d . . .
C22 C 0.13023(10) 0.28213(16) 0.45729(11) 0.0178(4) Uani 1 1 d . . .
C23 C 0.09878(11) 0.32284(18) 0.39188(11) 0.0220(4) Uani 1 1 d . . .
H23 H 0.1226 0.3624 0.3658 0.026 Uiso 1 1 calc R . .
C24 C 0.03104(11) 0.3034(2) 0.36616(12) 0.0261(5) Uani 1 1 d . . .
H24 H 0.0077 0.3305 0.3216 0.031 Uiso 1 1 calc R . .
C25 C -0.00334(12) 0.2445(2) 0.40481(13) 0.0289(5) Uani 1 1 d . . .
H25 H -0.0498 0.2326 0.3860 0.035 Uiso 1 1 calc R . .
C26 C 0.02851(11) 0.2028(2) 0.47006(12) 0.0253(4) Uani 1 1 d . . .
H26 H 0.0048 0.1620 0.4957 0.030 Uiso 1 1 calc R . .
C27 C 0.09643(10) 0.22295(17) 0.49655(11) 0.0185(4) Uani 1 1 d . . .
C28 C 0.13981(10) 0.14309(16) 0.61995(10) 0.0165(4) Uani 1 1 d . . .
C29 C 0.19796(10) 0.15123(15) 0.67553(10) 0.0163(4) Uani 1 1 d . . .
C30 C 0.19605(10) 0.09332(16) 0.73548(11) 0.0187(4) Uani 1 1 d . . .
H30 H 0.2342 0.0948 0.7745 0.022 Uiso 1 1 calc R . .
C31 C 0.14031(11) 0.03373(17) 0.74000(11) 0.0207(4) Uani 1 1 d . . .
H31 H 0.1406 -0.0026 0.7820 0.025 Uiso 1 1 calc R . .
C32 C 0.08452(11) 0.02751(18) 0.68330(12) 0.0222(4) Uani 1 1 d . . .
H32 H 0.0467 -0.0134 0.6862 0.027 Uiso 1 1 calc R . .
C33 C 0.08417(10) 0.08157(17) 0.62189(12) 0.0210(4) Uani 1 1 d . . .
H33 H 0.0467 0.0765 0.5822 0.025 Uiso 1 1 calc R . .
C34 C 0.24697(10) 0.34558(16) 0.47209(11) 0.0172(4) Uani 1 1 d . . .
H34A H 0.2458 0.3131 0.4266 0.021 Uiso 1 1 calc R . .
H34B H 0.2911 0.3291 0.5044 0.021 Uiso 1 1 calc R . .
C35 C 0.23921(10) 0.46933(16) 0.46418(10) 0.0177(4) Uani 1 1 d . . .
C36 C 0.21028(11) 0.53144(17) 0.50617(11) 0.0215(4) Uani 1 1 d . . .
H36 H 0.1914 0.4953 0.5381 0.026 Uiso 1 1 calc R . .
C37 C 0.20885(12) 0.64636(18) 0.50174(12) 0.0260(5) Uani 1 1 d . . .
H37 H 0.1899 0.6885 0.5313 0.031 Uiso 1 1 calc R . .
C38 C 0.23494(14) 0.69922(19) 0.45433(14) 0.0324(5) Uani 1 1 d . . .
H38 H 0.2339 0.7776 0.4512 0.039 Uiso 1 1 calc R . .
C39 C 0.26262(15) 0.6374(2) 0.41133(14) 0.0352(6) Uani 1 1 d . . .
H39 H 0.2798 0.6734 0.3781 0.042 Uiso 1 1 calc R . .
C40 C 0.26519(12) 0.52287(18) 0.41685(12) 0.0255(4) Uani 1 1 d . . .
H40 H 0.2849 0.4810 0.3879 0.031 Uiso 1 1 calc R . .
C41 C 0.25290(10) 0.39611(16) 0.67524(10) 0.0157(4) Uani 1 1 d . . .
C42 C 0.21473(11) 0.56018(17) 0.70297(11) 0.0196(4) Uani 1 1 d . . .
C43 C 0.17872(12) 0.64218(18) 0.72472(12) 0.0252(4) Uani 1 1 d . . .
H43 H 0.1408 0.6250 0.7399 0.030 Uiso 1 1 calc R . .
C44 C 0.20059(13) 0.75029(18) 0.72327(14) 0.0293(5) Uani 1 1 d . . .
H44 H 0.1772 0.8088 0.7375 0.035 Uiso 1 1 calc R . .
C45 C 0.25648(13) 0.77424(18) 0.70116(13) 0.0280(5) Uani 1 1 d . . .
H45 H 0.2707 0.8489 0.7015 0.034 Uiso 1 1 calc R . .
C46 C 0.29207(12) 0.69215(18) 0.67865(12) 0.0240(4) Uani 1 1 d . . .
H46 H 0.3300 0.7094 0.6635 0.029 Uiso 1 1 calc R . .
C47 C 0.26975(11) 0.58343(16) 0.67922(11) 0.0189(4) Uani 1 1 d . . .
C48 C 0.34474(10) 0.44883(16) 0.63435(10) 0.0169(4) Uani 1 1 d . . .
C49 C 0.35070(9) 0.33309(16) 0.62934(10) 0.0154(3) Uani 1 1 d . . .
C50 C 0.40333(10) 0.29840(17) 0.60410(11) 0.0182(4) Uani 1 1 d . . .
H50 H 0.4117 0.2214 0.6020 0.022 Uiso 1 1 calc R . .
C51 C 0.44391(10) 0.37276(18) 0.58192(11) 0.0203(4) Uani 1 1 d . . .
H51 H 0.4789 0.3459 0.5649 0.024 Uiso 1 1 calc R . .
C52 C 0.43346(10) 0.48567(18) 0.58447(11) 0.0215(4) Uani 1 1 d . . .
H52 H 0.4603 0.5360 0.5680 0.026 Uiso 1 1 calc R . .
C53 C 0.38339(10) 0.52483(17) 0.61139(11) 0.0209(4) Uani 1 1 d . . .
H53 H 0.3758 0.6020 0.6140 0.025 Uiso 1 1 calc R . .
C54 C 0.16104(10) 0.38703(17) 0.73110(11) 0.0185(4) Uani 1 1 d . . .
H54A H 0.1653 0.4185 0.7776 0.022 Uiso 1 1 calc R . .
H54B H 0.1752 0.3087 0.7376 0.022 Uiso 1 1 calc R . .
C55 C 0.08859(10) 0.39027(16) 0.69003(11) 0.0185(4) Uani 1 1 d . . .
C56 C 0.06704(12) 0.4155(2) 0.62015(13) 0.0277(5) Uani 1 1 d . . .
H56 H 0.0982 0.4362 0.5961 0.033 Uiso 1 1 calc R . .
C57 C -0.00065(13) 0.4103(2) 0.58519(14) 0.0353(6) Uani 1 1 d . . .
H57 H -0.0154 0.4282 0.5373 0.042 Uiso 1 1 calc R . .
C58 C -0.04650(12) 0.3792(2) 0.61969(15) 0.0358(6) Uani 1 1 d . . .
H58 H -0.0925 0.3751 0.5956 0.043 Uiso 1 1 calc R . .
C59 C -0.02486(13) 0.3544(2) 0.68912(15) 0.0354(6) Uani 1 1 d . . .
H59 H -0.0560 0.3330 0.7131 0.043 Uiso 1 1 calc R . .
C60 C 0.04215(12) 0.3604(2) 0.72433(13) 0.0270(5) Uani 1 1 d . . .
H60 H 0.0565 0.3440 0.7724 0.032 Uiso 1 1 calc R . .
O91 O 0.3699(2) -0.0213(4) 0.3995(3) 0.0333(11) Uiso 0.555(5) 1 d PDU A 1
C92 C 0.3426(2) -0.1235(4) 0.3755(3) 0.0320(11) Uiso 0.555(5) 1 d PDU A 1
H92A H 0.3077 -0.1140 0.3309 0.038 Uiso 0.555(5) 1 calc PR A 1
H92B H 0.3217 -0.1566 0.4093 0.038 Uiso 0.555(5) 1 calc PR A 1
C93 C 0.3956(4) -0.1981(6) 0.3656(4) 0.0593(18) Uiso 0.555(5) 1 d PDU A 1
H93A H 0.3780 -0.2498 0.3265 0.071 Uiso 0.555(5) 1 calc PR A 1
H93B H 0.4163 -0.2411 0.4081 0.071 Uiso 0.555(5) 1 calc PR A 1
C94 C 0.4456(4) -0.1155(7) 0.3494(4) 0.072(2) Uiso 0.555(5) 1 d PDU A 1
H94A H 0.4918 -0.1339 0.3762 0.086 Uiso 0.555(5) 1 calc PR A 1
H94B H 0.4426 -0.1161 0.2994 0.086 Uiso 0.555(5) 1 calc PR A 1
C95 C 0.4266(4) -0.0127(6) 0.3694(4) 0.072(2) Uiso 0.555(5) 1 d PD A 1
H95A H 0.4142 0.0367 0.3285 0.087 Uiso 0.555(5) 1 calc PR A 1
H95B H 0.4650 0.0210 0.4040 0.087 Uiso 0.555(5) 1 calc PR A 1
O91' O 0.3783(3) -0.0306(6) 0.4150(4) 0.0457(19) Uiso 0.445(5) 1 d PDU A 2
C92' C 0.3638(4) -0.0898(7) 0.3502(4) 0.0509(19) Uiso 0.445(5) 1 d PDU A 2
H92C H 0.3607 -0.0397 0.3105 0.061 Uiso 0.445(5) 1 calc PR A 2
H92D H 0.3226 -0.1342 0.3418 0.061 Uiso 0.445(5) 1 calc PR A 2
C93' C 0.4253(6) -0.1619(11) 0.3653(7) 0.102(4) Uiso 0.445(5) 1 d PDU A 2
H93C H 0.4414 -0.1697 0.3237 0.122 Uiso 0.445(5) 1 calc PR A 2
H93D H 0.4162 -0.2363 0.3810 0.122 Uiso 0.445(5) 1 calc PR A 2
C94' C 0.4768(4) -0.0994(7) 0.4235(4) 0.058(2) Uiso 0.445(5) 1 d PD A 2
H94C H 0.4921 -0.1462 0.4654 0.070 Uiso 0.445(5) 1 calc PR A 2
H94D H 0.5158 -0.0772 0.4081 0.070 Uiso 0.445(5) 1 calc PR A 2
C95' C 0.4409(3) -0.0017(6) 0.4377(4) 0.0490(18) Uiso 0.445(5) 1 d PD A 2
H95C H 0.4532 0.0148 0.4879 0.059 Uiso 0.445(5) 1 calc PR A 2
H95D H 0.4503 0.0640 0.4126 0.059 Uiso 0.445(5) 1 calc PR A 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 C1 2.0073(19) . ?
Ir1 C41 2.0257(19) . ?
Ir1 C21 2.063(2) . ?
Ir1 C9 2.075(2) . ?
Ir1 C49 2.0908(19) . ?
Ir1 C29 2.108(2) . ?
N1 C1 1.358(2) . ?
N1 C2 1.396(2) . ?
N1 C14 1.451(3) . ?
N2 C1 1.372(2) . ?
N2 C7 1.405(2) . ?
N2 C8 1.425(3) . ?
N3 C21 1.362(3) . ?
N3 C22 1.393(3) . ?
N3 C34 1.459(2) . ?
N4 C21 1.371(2) . ?
N4 C27 1.398(3) . ?
N4 C28 1.428(3) . ?
N5 C41 1.360(2) . ?
N5 C42 1.393(3) . ?
N5 C54 1.454(3) . ?
N6 C41 1.378(2) . ?
N6 C47 1.403(2) . ?
N6 C48 1.427(3) . ?
C2 C3 1.386(3) . ?
C2 C7 1.398(3) . ?
C3 C4 1.390(3) . ?
C4 C5 1.390(3) . ?
C5 C6 1.392(3) . ?
C6 C7 1.396(3) . ?
C8 C13 1.387(3) . ?
C8 C9 1.408(3) . ?
C9 C10 1.403(3) . ?
C10 C11 1.396(3) . ?
C11 C12 1.384(3) . ?
C12 C13 1.394(3) . ?
C14 C15 1.513(3) . ?
C15 C20 1.384(3) . ?
C15 C16 1.394(3) . ?
C16 C17 1.385(3) . ?
C17 C18 1.385(3) . ?
C18 C19 1.380(3) . ?
C19 C20 1.395(3) . ?
C22 C23 1.385(3) . ?
C22 C27 1.397(3) . ?
C23 C24 1.387(3) . ?
C24 C25 1.395(3) . ?
C25 C26 1.389(3) . ?
C26 C27 1.393(3) . ?
C28 C33 1.393(3) . ?
C28 C29 1.406(3) . ?
C29 C30 1.405(3) . ?
C30 C31 1.397(3) . ?
C31 C32 1.386(3) . ?
C32 C33 1.396(3) . ?
C34 C35 1.509(3) . ?
C35 C40 1.383(3) . ?
C35 C36 1.390(3) . ?
C36 C37 1.392(3) . ?
C37 C38 1.382(4) . ?
C38 C39 1.388(4) . ?
C39 C40 1.389(3) . ?
C42 C43 1.389(3) . ?
C42 C47 1.395(3) . ?
C43 C44 1.388(3) . ?
C44 C45 1.395(4) . ?
C45 C46 1.392(3) . ?
C46 C47 1.397(3) . ?
C48 C53 1.387(3) . ?
C48 C49 1.411(3) . ?
C49 C50 1.402(3) . ?
C50 C51 1.394(3) . ?
C51 C52 1.386(3) . ?
C52 C53 1.392(3) . ?
C54 C55 1.510(3) . ?
C55 C56 1.384(3) . ?
C55 C60 1.390(3) . ?
C56 C57 1.395(3) . ?
C57 C58 1.386(4) . ?
C58 C59 1.375(4) . ?
C59 C60 1.385(3) . ?
O91 C92 1.390(6) . ?
O91 C95 1.482(8) . ?
C92 C93 1.488(7) . ?
C93 C94 1.546(10) . ?
C94 C95 1.399(9) . ?
O91' C95' 1.309(8) . ?
O91' C92' 1.442(9) . ?
C92' C93' 1.514(11) . ?
C93' C94' 1.547(13) . ?
C94' C95' 1.472(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ir1 C41 165.90(8) . . ?
C1 Ir1 C21 101.29(7) . . ?
C41 Ir1 C21 89.72(7) . . ?
C1 Ir1 C9 78.20(8) . . ?
C41 Ir1 C9 92.97(8) . . ?
C21 Ir1 C9 167.38(8) . . ?
C1 Ir1 C49 91.57(7) . . ?
C41 Ir1 C49 77.88(8) . . ?
C21 Ir1 C49 99.18(8) . . ?
C9 Ir1 C49 93.44(8) . . ?
C1 Ir1 C29 90.61(7) . . ?
C41 Ir1 C29 100.46(8) . . ?
C21 Ir1 C29 77.36(8) . . ?
C9 Ir1 C29 90.02(8) . . ?
C49 Ir1 C29 176.23(7) . . ?
C1 N1 C2 110.97(16) . . ?
C1 N1 C14 124.06(16) . . ?
C2 N1 C14 124.70(16) . . ?
C1 N2 C7 110.93(16) . . ?
C1 N2 C8 115.81(16) . . ?
C7 N2 C8 132.94(17) . . ?
C21 N3 C22 110.97(17) . . ?
C21 N3 C34 126.62(17) . . ?
C22 N3 C34 122.40(17) . . ?
C21 N4 C27 111.52(17) . . ?
C21 N4 C28 116.77(16) . . ?
C27 N4 C28 131.71(17) . . ?
C41 N5 C42 110.85(17) . . ?
C41 N5 C54 124.35(16) . . ?
C42 N5 C54 124.13(17) . . ?
C41 N6 C47 110.87(16) . . ?
C41 N6 C48 116.26(16) . . ?
C47 N6 C48 132.87(17) . . ?
N1 C1 N2 105.76(16) . . ?
N1 C1 Ir1 136.40(14) . . ?
N2 C1 Ir1 117.49(14) . . ?
C3 C2 N1 130.83(19) . . ?
C3 C2 C7 122.32(19) . . ?
N1 C2 C7 106.82(17) . . ?
C2 C3 C4 116.8(2) . . ?
C3 C4 C5 121.4(2) . . ?
C4 C5 C6 121.9(2) . . ?
C5 C6 C7 117.0(2) . . ?
C6 C7 C2 120.57(19) . . ?
C6 C7 N2 133.9(2) . . ?
C2 C7 N2 105.47(17) . . ?
C13 C8 C9 124.03(19) . . ?
C13 C8 N2 122.96(18) . . ?
C9 C8 N2 112.93(17) . . ?
C10 C9 C8 115.20(18) . . ?
C10 C9 Ir1 129.13(15) . . ?
C8 C9 Ir1 115.20(14) . . ?
C11 C10 C9 122.0(2) . . ?
C12 C11 C10 120.4(2) . . ?
C11 C12 C13 119.8(2) . . ?
C8 C13 C12 118.5(2) . . ?
N1 C14 C15 114.47(16) . . ?
C20 C15 C16 119.2(2) . . ?
C20 C15 C14 122.77(18) . . ?
C16 C15 C14 118.01(19) . . ?
C17 C16 C15 120.2(2) . . ?
C16 C17 C18 120.6(2) . . ?
C19 C18 C17 119.4(2) . . ?
C18 C19 C20 120.4(2) . . ?
C15 C20 C19 120.2(2) . . ?
N3 C21 N4 105.24(16) . . ?
N3 C21 Ir1 137.79(14) . . ?
N4 C21 Ir1 116.48(14) . . ?
C23 C22 N3 130.5(2) . . ?
C23 C22 C27 122.53(19) . . ?
N3 C22 C27 106.95(17) . . ?
C22 C23 C24 117.2(2) . . ?
C23 C24 C25 120.9(2) . . ?
C26 C25 C24 121.7(2) . . ?
C25 C26 C27 117.7(2) . . ?
C26 C27 C22 119.92(19) . . ?
C26 C27 N4 134.7(2) . . ?
C22 C27 N4 105.28(17) . . ?
C33 C28 C29 124.03(19) . . ?
C33 C28 N4 122.58(18) . . ?
C29 C28 N4 113.35(17) . . ?
C30 C29 C28 114.84(18) . . ?
C30 C29 Ir1 129.45(15) . . ?
C28 C29 Ir1 115.59(14) . . ?
C31 C30 C29 122.7(2) . . ?
C32 C31 C30 120.1(2) . . ?
C31 C32 C33 119.73(19) . . ?
C28 C33 C32 118.6(2) . . ?
N3 C34 C35 113.87(17) . . ?
C40 C35 C36 119.25(19) . . ?
C40 C35 C34 119.03(19) . . ?
C36 C35 C34 121.60(19) . . ?
C35 C36 C37 120.4(2) . . ?
C38 C37 C36 120.0(2) . . ?
C37 C38 C39 119.8(2) . . ?
C38 C39 C40 120.1(2) . . ?
C35 C40 C39 120.5(2) . . ?
N5 C41 N6 105.61(16) . . ?
N5 C41 Ir1 137.10(15) . . ?
N6 C41 Ir1 117.29(13) . . ?
C43 C42 N5 130.2(2) . . ?
C43 C42 C47 122.6(2) . . ?
N5 C42 C47 107.20(17) . . ?
C44 C43 C42 117.0(2) . . ?
C43 C44 C45 120.9(2) . . ?
C46 C45 C44 122.0(2) . . ?
C45 C46 C47 117.2(2) . . ?
C42 C47 C46 120.23(19) . . ?
C42 C47 N6 105.46(17) . . ?
C46 C47 N6 134.3(2) . . ?
C53 C48 C49 124.17(19) . . ?
C53 C48 N6 122.86(18) . . ?
C49 C48 N6 112.88(17) . . ?
C50 C49 C48 114.65(18) . . ?
C50 C49 Ir1 129.74(15) . . ?
C48 C49 Ir1 115.50(14) . . ?
C51 C50 C49 122.38(19) . . ?
C52 C51 C50 120.44(19) . . ?
C51 C52 C53 119.58(19) . . ?
C48 C53 C52 118.59(19) . . ?
N5 C54 C55 115.57(17) . . ?
C56 C55 C60 119.2(2) . . ?
C56 C55 C54 123.47(19) . . ?
C60 C55 C54 117.2(2) . . ?
C55 C56 C57 119.8(2) . . ?
C58 C57 C56 120.6(2) . . ?
C59 C58 C57 119.4(2) . . ?
C58 C59 C60 120.3(2) . . ?
C59 C60 C55 120.7(2) . . ?
C92 O91 C95 102.7(5) . . ?
O91 C92 C93 109.6(5) . . ?
C92 C93 C94 102.3(5) . . ?
C95 C94 C93 104.5(6) . . ?
C94 C95 O91 112.3(6) . . ?
C95' O91' C92' 112.5(6) . . ?
O91' C92' C93' 98.9(7) . . ?
C92' C93' C94' 104.0(8) . . ?
C95' C94' C93' 104.7(7) . . ?
O91' C95' C94' 103.5(6) . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.443
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_irsix
_database_code_depnum_ccdc_archive 'CCDC 1516676'
_audit_update_record             
;
2016-11-11 deposited with the CCDC.
2017-02-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62.67 H50.33 Ir N6 O0.67'
_chemical_formula_weight         1090.29

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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.7534(4)
_cell_length_b                   19.6098(6)
_cell_length_c                   27.0140(5)
_cell_angle_alpha                95.925(2)
_cell_angle_beta                 93.542(2)
_cell_angle_gamma                94.992(3)
_cell_volume                     7200.9(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    35722
_cell_measurement_theta_min      2.5260
_cell_measurement_theta_max      25.2850

_exptl_crystal_description       'irregular tablet'
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3304
_exptl_absorpt_coefficient_mu    2.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86713
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;

_exptl_special_details           
;
 Repeated attempts to obtain single crystals of this compound led only to
 thin and feathery crystals that were unusable for structure determination.
 Finally, one attempt using vapour diffusion of di-isopropyl ether into a
 solution of the compound in THF gave one clump of intergrown blocks. These
 shattered badly when cut, but one reasonably acceptable fragment was found.
 The reflection shape was not good, with appreciable smearing and overlap
 of neighbouring reflections. This is the probable cause of the high residual
 electron density near the iridium atoms. There is also one peak of ca. 2 e
 A**-3 in a structural void.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Eos'
_diffrn_measurement_method       ω-scan
_diffrn_detector_area_resol_mean 16.1419
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            295455
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         26.37
_reflns_number_total             29433
_reflns_number_gt                23449
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Siemens XP'
_computing_publication_material  SHELXL-97

_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 asymmetric unit consists of three independent molecules of the iridium
 complex and two THF.
 The refinement was based on alternating user-defined blocks; block 1
 consisted of the first two independent molecules, block 2 consisted
 of the third molecule plus the solvent molecules.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           userblock
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0401P)²+21.9223P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         29433
_refine_ls_number_parameters     1900
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1035
_refine_ls_wR_factor_gt          0.0930
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.318509(14) 0.246348(9) 0.506738(7) 0.01955(5) Uani 1 1 d . . .
N1 N 0.4210(3) 0.3532(2) 0.44029(15) 0.0223(9) Uani 1 1 d . . .
N2 N 0.3400(3) 0.3951(2) 0.50089(15) 0.0225(9) Uani 1 1 d . . .
N3 N 0.3944(3) 0.1282(2) 0.43389(15) 0.0211(9) Uani 1 1 d . . .
N4 N 0.4853(3) 0.1642(2) 0.50151(15) 0.0222(9) Uani 1 1 d . . .
N5 N 0.1430(3) 0.2423(2) 0.42373(15) 0.0223(9) Uani 1 1 d . . .
N6 N 0.1265(3) 0.1707(2) 0.47971(15) 0.0216(9) Uani 1 1 d . . .
C1 C 0.3674(4) 0.3347(3) 0.47831(18) 0.0219(11) Uani 1 1 d . . .
C2 C 0.4248(4) 0.4235(3) 0.43732(19) 0.0238(11) Uani 1 1 d . . .
C3 C 0.4670(4) 0.4636(3) 0.4033(2) 0.0299(12) Uani 1 1 d . . .
H3 H 0.5021 0.4440 0.3771 0.036 Uiso 1 1 calc R . .
C4 C 0.4557(4) 0.5332(3) 0.4094(2) 0.0335(13) Uani 1 1 d . . .
H4 H 0.4829 0.5622 0.3867 0.040 Uiso 1 1 calc R . .
C5 C 0.4052(5) 0.5613(3) 0.4480(2) 0.0362(14) Uani 1 1 d . . .
H5 H 0.3994 0.6094 0.4516 0.043 Uiso 1 1 calc R . .
C6 C 0.3626(4) 0.5209(3) 0.4821(2) 0.0302(13) Uani 1 1 d . . .
H6 H 0.3279 0.5406 0.5084 0.036 Uiso 1 1 calc R . .
C7 C 0.3731(4) 0.4511(3) 0.4757(2) 0.0254(12) Uani 1 1 d . . .
C8 C 0.2796(4) 0.3901(3) 0.54155(19) 0.0235(11) Uani 1 1 d . . .
C9 C 0.2542(4) 0.3213(3) 0.55054(18) 0.0222(11) Uani 1 1 d . . .
C10 C 0.1925(4) 0.3134(3) 0.58920(19) 0.0262(12) Uani 1 1 d . . .
H10 H 0.1719 0.2683 0.5965 0.031 Uiso 1 1 calc R . .
C11 C 0.1602(4) 0.3696(3) 0.6174(2) 0.0315(13) Uani 1 1 d . . .
H11 H 0.1170 0.3623 0.6428 0.038 Uiso 1 1 calc R . .
C12 C 0.1910(4) 0.4362(3) 0.6084(2) 0.0359(14) Uani 1 1 d . . .
H12 H 0.1710 0.4745 0.6284 0.043 Uiso 1 1 calc R . .
C13 C 0.2510(4) 0.4465(3) 0.5701(2) 0.0340(13) Uani 1 1 d . . .
H13 H 0.2723 0.4919 0.5634 0.041 Uiso 1 1 calc R . .
C14 C 0.4561(4) 0.3048(3) 0.4022(2) 0.0282(12) Uani 1 1 d . . .
H14A H 0.4236 0.3105 0.3694 0.034 Uiso 1 1 calc R . .
H14B H 0.4377 0.2572 0.4097 0.034 Uiso 1 1 calc R . .
C15 C 0.5663(4) 0.3150(3) 0.3993(2) 0.0320(13) Uani 1 1 d . . .
C16 C 0.6291(5) 0.3058(4) 0.4393(3) 0.0515(18) Uani 1 1 d . . .
H16 H 0.6039 0.2923 0.4692 0.062 Uiso 1 1 calc R . .
C17 C 0.7308(6) 0.3163(5) 0.4357(3) 0.077(3) Uani 1 1 d . . .
H17 H 0.7742 0.3090 0.4630 0.092 Uiso 1 1 calc R . .
C18 C 0.7688(5) 0.3376(5) 0.3922(3) 0.064(2) Uani 1 1 d . . .
H18 H 0.8375 0.3455 0.3904 0.077 Uiso 1 1 calc R . .
C19 C 0.7069(5) 0.3469(3) 0.3523(3) 0.0444(16) Uani 1 1 d . . .
H19 H 0.7317 0.3609 0.3225 0.053 Uiso 1 1 calc R . .
C20 C 0.6068(4) 0.3354(3) 0.3566(2) 0.0382(14) Uani 1 1 d . . .
H20 H 0.5637 0.3417 0.3289 0.046 Uiso 1 1 calc R . .
C21 C 0.4014(4) 0.1757(2) 0.47498(18) 0.0200(10) Uani 1 1 d . . .
C22 C 0.4711(4) 0.0867(3) 0.43467(18) 0.0222(11) Uani 1 1 d . . .
C23 C 0.4897(4) 0.0323(3) 0.40144(19) 0.0260(12) Uani 1 1 d . . .
H23 H 0.4489 0.0186 0.3718 0.031 Uiso 1 1 calc R . .
C24 C 0.5710(4) -0.0019(3) 0.4133(2) 0.0291(12) Uani 1 1 d . . .
H24 H 0.5864 -0.0399 0.3913 0.035 Uiso 1 1 calc R . .
C25 C 0.6301(4) 0.0188(3) 0.4568(2) 0.0322(13) Uani 1 1 d . . .
H25 H 0.6855 -0.0051 0.4639 0.039 Uiso 1 1 calc R . .
C26 C 0.6097(4) 0.0738(3) 0.4900(2) 0.0284(12) Uani 1 1 d . . .
H26 H 0.6497 0.0871 0.5199 0.034 Uiso 1 1 calc R . .
C27 C 0.5299(4) 0.1085(3) 0.47840(19) 0.0231(11) Uani 1 1 d . . .
C28 C 0.5107(4) 0.2088(3) 0.54663(18) 0.0229(11) Uani 1 1 d . . .
C29 C 0.4414(4) 0.2548(2) 0.55749(18) 0.0198(10) Uani 1 1 d . . .
C30 C 0.4619(4) 0.2978(2) 0.60230(19) 0.0237(11) Uani 1 1 d . . .
H30 H 0.4161 0.3292 0.6123 0.028 Uiso 1 1 calc R . .
C31 C 0.5466(4) 0.2962(3) 0.63258(19) 0.0261(12) Uani 1 1 d . . .
H31 H 0.5575 0.3259 0.6629 0.031 Uiso 1 1 calc R . .
C32 C 0.6148(4) 0.2521(3) 0.6190(2) 0.0298(13) Uani 1 1 d . . .
H32 H 0.6737 0.2523 0.6394 0.036 Uiso 1 1 calc R . .
C33 C 0.5977(4) 0.2070(3) 0.57553(19) 0.0257(12) Uani 1 1 d . . .
H33 H 0.6440 0.1759 0.5658 0.031 Uiso 1 1 calc R . .
C34 C 0.3199(4) 0.1230(3) 0.39256(19) 0.0251(11) Uani 1 1 d . . .
H34A H 0.3525 0.1266 0.3611 0.030 Uiso 1 1 calc R . .
H34B H 0.2795 0.1622 0.3974 0.030 Uiso 1 1 calc R . .
C35 C 0.2537(4) 0.0564(3) 0.38760(19) 0.0244(11) Uani 1 1 d . . .
C36 C 0.2271(4) 0.0244(3) 0.4289(2) 0.0302(13) Uani 1 1 d . . .
H36 H 0.2509 0.0443 0.4614 0.036 Uiso 1 1 calc R . .
C37 C 0.1661(4) -0.0363(3) 0.4230(2) 0.0372(14) Uani 1 1 d . . .
H37 H 0.1488 -0.0582 0.4514 0.045 Uiso 1 1 calc R . .
C38 C 0.1305(4) -0.0649(3) 0.3757(2) 0.0412(15) Uani 1 1 d . . .
H38 H 0.0886 -0.1065 0.3718 0.049 Uiso 1 1 calc R . .
C39 C 0.1553(4) -0.0335(3) 0.3344(2) 0.0399(15) Uani 1 1 d . . .
H39 H 0.1305 -0.0531 0.3019 0.048 Uiso 1 1 calc R . .
C40 C 0.2167(4) 0.0271(3) 0.3405(2) 0.0287(12) Uani 1 1 d . . .
H40 H 0.2337 0.0489 0.3120 0.034 Uiso 1 1 calc R . .
C41 C 0.1893(4) 0.2213(3) 0.46443(18) 0.0232(11) Uani 1 1 d . . .
C42 C 0.0514(4) 0.2058(3) 0.41259(19) 0.0255(12) Uani 1 1 d . . .
C43 C -0.0199(4) 0.2114(3) 0.3756(2) 0.0305(13) Uani 1 1 d . . .
H43 H -0.0112 0.2436 0.3519 0.037 Uiso 1 1 calc R . .
C44 C -0.1049(4) 0.1680(3) 0.3746(2) 0.0386(15) Uani 1 1 d . . .
H44 H -0.1559 0.1704 0.3496 0.046 Uiso 1 1 calc R . .
C45 C -0.1172(5) 0.1208(3) 0.4093(2) 0.0381(14) Uani 1 1 d . . .
H45 H -0.1765 0.0916 0.4075 0.046 Uiso 1 1 calc R . .
C46 C -0.0452(4) 0.1155(3) 0.4465(2) 0.0345(13) Uani 1 1 d . . .
H46 H -0.0541 0.0831 0.4700 0.041 Uiso 1 1 calc R . .
C47 C 0.0400(4) 0.1589(3) 0.44813(19) 0.0245(11) Uani 1 1 d . . .
C48 C 0.1576(4) 0.1422(2) 0.52390(19) 0.0218(11) Uani 1 1 d . . .
C49 C 0.2509(4) 0.1697(2) 0.54386(17) 0.0203(11) Uani 1 1 d . . .
C50 C 0.2830(4) 0.1442(2) 0.58751(19) 0.0221(11) Uani 1 1 d . . .
H50 H 0.3468 0.1598 0.6020 0.026 Uiso 1 1 calc R . .
C51 C 0.2260(4) 0.0969(3) 0.61082(19) 0.0233(11) Uani 1 1 d . . .
H51 H 0.2500 0.0824 0.6413 0.028 Uiso 1 1 calc R . .
C52 C 0.1346(4) 0.0710(3) 0.58987(19) 0.0251(11) Uani 1 1 d . . .
H52 H 0.0960 0.0382 0.6057 0.030 Uiso 1 1 calc R . .
C53 C 0.0988(4) 0.0931(3) 0.54531(19) 0.0243(11) Uani 1 1 d . . .
H53 H 0.0364 0.0752 0.5300 0.029 Uiso 1 1 calc R . .
C54 C 0.1805(4) 0.2969(3) 0.39535(19) 0.0254(11) Uani 1 1 d . . .
H54A H 0.1701 0.2805 0.3593 0.030 Uiso 1 1 calc R . .
H54B H 0.2519 0.3062 0.4035 0.030 Uiso 1 1 calc R . .
C55 C 0.1333(4) 0.3636(3) 0.4051(2) 0.0242(11) Uani 1 1 d . . .
C56 C 0.1538(5) 0.4144(3) 0.3739(2) 0.0366(14) Uani 1 1 d . . .
H56 H 0.1967 0.4070 0.3481 0.044 Uiso 1 1 calc R . .
C57 C 0.1114(6) 0.4752(3) 0.3808(2) 0.0499(18) Uani 1 1 d . . .
H57 H 0.1277 0.5107 0.3604 0.060 Uiso 1 1 calc R . .
C58 C 0.0463(5) 0.4857(3) 0.4165(3) 0.0490(18) Uani 1 1 d . . .
H58 H 0.0144 0.5268 0.4196 0.059 Uiso 1 1 calc R . .
C59 C 0.0276(5) 0.4360(3) 0.4478(3) 0.0514(18) Uani 1 1 d . . .
H59 H -0.0154 0.4436 0.4735 0.062 Uiso 1 1 calc R . .
C60 C 0.0709(5) 0.3747(3) 0.4421(2) 0.0380(15) Uani 1 1 d . . .
H60 H 0.0575 0.3406 0.4639 0.046 Uiso 1 1 calc R . .
Ir2 Ir 0.175466(14) 0.353918(9) 0.173870(7) 0.01690(5) Uani 1 1 d . . .
N1' N 0.3513(3) 0.3950(2) 0.10735(15) 0.0236(9) Uani 1 1 d . . .
N2' N 0.3865(3) 0.3491(2) 0.17538(15) 0.0221(9) Uani 1 1 d . . .
N3' N 0.0343(3) 0.4156(2) 0.09552(15) 0.0212(9) Uani 1 1 d . . .
N4' N 0.1051(3) 0.4867(2) 0.15667(15) 0.0201(9) Uani 1 1 d . . .
N5' N 0.1362(3) 0.21534(19) 0.10149(15) 0.0181(9) Uani 1 1 d . . .
N6' N 0.0370(3) 0.2304(2) 0.16061(15) 0.0194(9) Uani 1 1 d . . .
C1' C 0.3089(4) 0.3663(2) 0.14585(18) 0.0211(11) Uani 1 1 d . . .
C2' C 0.4532(4) 0.4005(3) 0.1147(2) 0.0284(12) Uani 1 1 d . . .
C3' C 0.5254(4) 0.4296(3) 0.0873(2) 0.0315(13) Uani 1 1 d . . .
H3' H 0.5099 0.4480 0.0570 0.038 Uiso 1 1 calc R . .
C4' C 0.6209(4) 0.4302(3) 0.1068(2) 0.0355(14) Uani 1 1 d . . .
H4' H 0.6723 0.4489 0.0889 0.043 Uiso 1 1 calc R . .
C5' C 0.6445(4) 0.4046(3) 0.1514(2) 0.0370(14) Uani 1 1 d . . .
H5' H 0.7111 0.4078 0.1639 0.044 Uiso 1 1 calc R . .
C6' C 0.5732(4) 0.3744(3) 0.1781(2) 0.0344(14) Uani 1 1 d . . .
H6' H 0.5894 0.3562 0.2085 0.041 Uiso 1 1 calc R . .
C7' C 0.4760(4) 0.3718(2) 0.1585(2) 0.0260(12) Uani 1 1 d . . .
C8' C 0.3622(4) 0.3092(2) 0.21472(18) 0.0201(10) Uani 1 1 d . . .
C9' C 0.2613(4) 0.3032(2) 0.22154(18) 0.0203(11) Uani 1 1 d . . .
C10' C 0.2332(4) 0.2616(2) 0.25784(17) 0.0193(10) Uani 1 1 d . . .
H10' H 0.1662 0.2566 0.2647 0.023 Uiso 1 1 calc R . .
C11' C 0.2994(4) 0.2271(3) 0.28450(19) 0.0236(11) Uani 1 1 d . . .
H11' H 0.2770 0.1987 0.3087 0.028 Uiso 1 1 calc R . .
C12' C 0.3964(4) 0.2338(3) 0.2761(2) 0.0278(12) Uani 1 1 d . . .
H12' H 0.4412 0.2099 0.2944 0.033 Uiso 1 1 calc R . .
C13' C 0.4301(4) 0.2754(3) 0.24089(19) 0.0236(11) Uani 1 1 d . . .
H13' H 0.4976 0.2806 0.2349 0.028 Uiso 1 1 calc R . .
C14' C 0.2992(4) 0.4176(3) 0.06496(19) 0.0271(12) Uani 1 1 d . . .
H14C H 0.2295 0.3997 0.0642 0.033 Uiso 1 1 calc R . .
H14D H 0.3258 0.3976 0.0341 0.033 Uiso 1 1 calc R . .
C15' C 0.3054(4) 0.4954(3) 0.06524(19) 0.0239(11) Uani 1 1 d . . .
C16' C 0.3070(4) 0.5374(3) 0.1093(2) 0.0260(12) Uani 1 1 d . . .
H16' H 0.3088 0.5182 0.1402 0.031 Uiso 1 1 calc R . .
C17' C 0.3058(4) 0.6081(3) 0.1088(2) 0.0321(13) Uani 1 1 d . . .
H17' H 0.3064 0.6368 0.1394 0.039 Uiso 1 1 calc R . .
C18' C 0.3038(4) 0.6373(3) 0.0642(2) 0.0346(14) Uani 1 1 d . . .
H18' H 0.3021 0.6856 0.0640 0.042 Uiso 1 1 calc R . .
C19' C 0.3044(5) 0.5949(3) 0.0200(2) 0.0368(14) Uani 1 1 d . . .
H19' H 0.3041 0.6142 -0.0108 0.044 Uiso 1 1 calc R . .
C20' C 0.3055(4) 0.5243(3) 0.0206(2) 0.0317(13) Uani 1 1 d . . .
H20' H 0.3063 0.4955 -0.0099 0.038 Uiso 1 1 calc R . .
C21' C 0.0996(4) 0.4197(2) 0.13605(18) 0.0192(10) Uani 1 1 d . . .
C22' C -0.0013(4) 0.4789(2) 0.08973(19) 0.0223(11) Uani 1 1 d . . .
C23' C -0.0677(4) 0.4982(3) 0.0546(2) 0.0277(12) Uani 1 1 d . . .
H23' H -0.0988 0.4660 0.0285 0.033 Uiso 1 1 calc R . .
C24' C -0.0870(4) 0.5663(3) 0.0590(2) 0.0294(12) Uani 1 1 d . . .
H24' H -0.1329 0.5815 0.0358 0.035 Uiso 1 1 calc R . .
C25' C -0.0401(4) 0.6129(3) 0.0970(2) 0.0308(13) Uani 1 1 d . . .
H25' H -0.0542 0.6596 0.0987 0.037 Uiso 1 1 calc R . .
C26' C 0.0264(4) 0.5940(3) 0.1324(2) 0.0265(12) Uani 1 1 d . . .
H26' H 0.0581 0.6266 0.1581 0.032 Uiso 1 1 calc R . .
C27' C 0.0448(4) 0.5256(3) 0.12880(19) 0.0235(11) Uani 1 1 d . . .
C28' C 0.1680(4) 0.5046(2) 0.20076(18) 0.0201(10) Uani 1 1 d . . .
C29' C 0.2140(4) 0.4484(2) 0.21691(17) 0.0186(10) Uani 1 1 d . . .
C30' C 0.2770(4) 0.4633(3) 0.2592(2) 0.0247(11) Uani 1 1 d . . .
H30' H 0.3098 0.4272 0.2715 0.030 Uiso 1 1 calc R . .
C31' C 0.2943(4) 0.5296(3) 0.2847(2) 0.0269(12) Uani 1 1 d . . .
H31' H 0.3373 0.5377 0.3140 0.032 Uiso 1 1 calc R . .
C32' C 0.2493(4) 0.5825(3) 0.2672(2) 0.0259(12) Uani 1 1 d . . .
H32' H 0.2623 0.6276 0.2842 0.031 Uiso 1 1 calc R . .
C33' C 0.1846(4) 0.5714(2) 0.22497(19) 0.0236(11) Uani 1 1 d . . .
H33' H 0.1528 0.6081 0.2129 0.028 Uiso 1 1 calc R . .
C34' C 0.0036(4) 0.3541(2) 0.06107(19) 0.0237(11) Uani 1 1 d . . .
H34C H 0.0525 0.3204 0.0643 0.028 Uiso 1 1 calc R . .
H34D H 0.0026 0.3667 0.0265 0.028 Uiso 1 1 calc R . .
C35' C -0.0967(4) 0.3198(2) 0.0696(2) 0.0252(12) Uani 1 1 d . . .
C36' C -0.1289(4) 0.3197(3) 0.1170(2) 0.0304(13) Uani 1 1 d . . .
H36' H -0.0906 0.3448 0.1445 0.037 Uiso 1 1 calc R . .
C37' C -0.2174(5) 0.2830(3) 0.1248(3) 0.0408(15) Uani 1 1 d . . .
H37' H -0.2386 0.2822 0.1576 0.049 Uiso 1 1 calc R . .
C38' C -0.2733(5) 0.2484(3) 0.0849(3) 0.0451(17) Uani 1 1 d . . .
H38' H -0.3331 0.2230 0.0901 0.054 Uiso 1 1 calc R . .
C39' C -0.2441(5) 0.2498(3) 0.0372(3) 0.0454(17) Uani 1 1 d . . .
H39' H -0.2844 0.2268 0.0096 0.054 Uiso 1 1 calc R . .
C40' C -0.1554(4) 0.2850(3) 0.0298(2) 0.0340(14) Uani 1 1 d . . .
H40' H -0.1345 0.2854 -0.0031 0.041 Uiso 1 1 calc R . .
C41' C 0.1166(4) 0.2610(2) 0.14006(18) 0.0199(10) Uani 1 1 d . . .
C42' C 0.0679(4) 0.1575(2) 0.09600(19) 0.0215(11) Uani 1 1 d . . .
C43' C 0.0578(4) 0.0994(3) 0.0612(2) 0.0275(12) Uani 1 1 d . . .
H43' H 0.1035 0.0922 0.0367 0.033 Uiso 1 1 calc R . .
C44' C -0.0228(4) 0.0524(3) 0.0642(2) 0.0323(13) Uani 1 1 d . . .
H44' H -0.0324 0.0118 0.0413 0.039 Uiso 1 1 calc R . .
C45' C -0.0894(4) 0.0636(3) 0.0999(2) 0.0303(13) Uani 1 1 d . . .
H45' H -0.1445 0.0310 0.1005 0.036 Uiso 1 1 calc R . .
C46' C -0.0776(4) 0.1211(3) 0.1350(2) 0.0260(12) Uani 1 1 d . . .
H46' H -0.1232 0.1282 0.1596 0.031 Uiso 1 1 calc R . .
C47' C 0.0032(4) 0.1679(2) 0.13275(18) 0.0215(11) Uani 1 1 d . . .
C48' C 0.0031(3) 0.2684(2) 0.20260(18) 0.0192(10) Uani 1 1 d . . .
C49' C 0.0554(4) 0.3336(2) 0.21521(18) 0.0200(10) Uani 1 1 d . . .
C50' C 0.0226(4) 0.3737(3) 0.25485(19) 0.0237(11) Uani 1 1 d . . .
H50' H 0.0551 0.4183 0.2646 0.028 Uiso 1 1 calc R . .
C51' C -0.0563(4) 0.3515(3) 0.2811(2) 0.0296(12) Uani 1 1 d . . .
H51' H -0.0767 0.3808 0.3079 0.036 Uiso 1 1 calc R . .
C52' C -0.1044(4) 0.2869(3) 0.2681(2) 0.0279(12) Uani 1 1 d . . .
H52' H -0.1580 0.2717 0.2861 0.033 Uiso 1 1 calc R . .
C53' C -0.0746(4) 0.2439(3) 0.22884(19) 0.0257(12) Uani 1 1 d . . .
H53' H -0.1064 0.1989 0.2201 0.031 Uiso 1 1 calc R . .
C54' C 0.2152(4) 0.2257(2) 0.06879(18) 0.0215(11) Uani 1 1 d . . .
H54C H 0.2317 0.2758 0.0684 0.026 Uiso 1 1 calc R . .
H54D H 0.1916 0.2063 0.0344 0.026 Uiso 1 1 calc R . .
C55' C 0.3071(4) 0.1936(2) 0.08345(19) 0.0221(11) Uani 1 1 d . . .
C56' C 0.3770(4) 0.1858(3) 0.0482(2) 0.0368(14) Uani 1 1 d . . .
H56' H 0.3645 0.1992 0.0158 0.044 Uiso 1 1 calc R . .
C57' C 0.4640(4) 0.1587(4) 0.0599(3) 0.0472(17) Uani 1 1 d . . .
H57' H 0.5105 0.1534 0.0356 0.057 Uiso 1 1 calc R . .
C58' C 0.4829(4) 0.1396(3) 0.1067(2) 0.0395(15) Uani 1 1 d . . .
H58' H 0.5436 0.1225 0.1152 0.047 Uiso 1 1 calc R . .
C59' C 0.4137(4) 0.1453(3) 0.1412(2) 0.0309(13) Uani 1 1 d . . .
H59' H 0.4260 0.1308 0.1733 0.037 Uiso 1 1 calc R . .
C60' C 0.3271(4) 0.1718(3) 0.1297(2) 0.0270(12) Uani 1 1 d . . .
H60' H 0.2801 0.1752 0.1539 0.032 Uiso 1 1 calc R . .
Ir3 Ir 0.222121(14) 0.171228(9) 0.838084(7) 0.01771(4) Uani 1 1 d . . .
N1" N 0.1032(3) 0.2656(2) 0.77188(15) 0.0202(9) Uani 1 1 d . . .
N2" N 0.2176(3) 0.3176(2) 0.82541(15) 0.0203(9) Uani 1 1 d . . .
N3" N 0.1206(3) 0.0400(2) 0.76920(15) 0.0192(9) Uani 1 1 d . . .
N4" N 0.0437(3) 0.0773(2) 0.83310(15) 0.0188(9) Uani 1 1 d . . .
N5" N 0.3726(3) 0.1708(2) 0.75411(15) 0.0218(9) Uani 1 1 d . . .
N6" N 0.3959(3) 0.1038(2) 0.81196(16) 0.0223(9) Uani 1 1 d . . .
C1" C 0.1733(3) 0.2538(2) 0.80707(18) 0.0187(10) Uani 1 1 d . . .
C2" C 0.1023(4) 0.3356(3) 0.76770(18) 0.0216(11) Uani 1 1 d . . .
C3" C 0.0433(4) 0.3704(3) 0.73821(18) 0.0238(11) Uani 1 1 d . . .
H3" H -0.0070 0.3466 0.7156 0.029 Uiso 1 1 calc R . .
C4" C 0.0600(4) 0.4416(3) 0.7427(2) 0.0278(12) Uani 1 1 d . . .
H4" H 0.0205 0.4672 0.7228 0.033 Uiso 1 1 calc R . .
C5" C 0.1335(4) 0.4759(3) 0.7759(2) 0.0324(13) Uani 1 1 d . . .
H5" H 0.1436 0.5247 0.7781 0.039 Uiso 1 1 calc R . .
C6" C 0.1925(4) 0.4407(3) 0.8057(2) 0.0270(12) Uani 1 1 d . . .
H6" H 0.2427 0.4646 0.8283 0.032 Uiso 1 1 calc R . .
C7" C 0.1761(4) 0.3691(3) 0.80180(19) 0.0232(11) Uani 1 1 d . . .
C8" C 0.2921(4) 0.3192(3) 0.86487(19) 0.0211(11) Uani 1 1 d . . .
C9" C 0.3081(4) 0.2539(3) 0.87848(18) 0.0216(11) Uani 1 1 d . . .
C10" C 0.3807(4) 0.2522(3) 0.9165(2) 0.0266(12) Uani 1 1 d . . .
H10" H 0.3947 0.2090 0.9268 0.032 Uiso 1 1 calc R . .
C11" C 0.4339(4) 0.3121(3) 0.9401(2) 0.0311(13) Uani 1 1 d . . .
H11" H 0.4821 0.3092 0.9664 0.037 Uiso 1 1 calc R . .
C12" C 0.4161(4) 0.3754(3) 0.9250(2) 0.0331(13) Uani 1 1 d . . .
H12" H 0.4528 0.4161 0.9406 0.040 Uiso 1 1 calc R . .
C13" C 0.3445(4) 0.3794(3) 0.8872(2) 0.0313(13) Uani 1 1 d . . .
H13" H 0.3316 0.4227 0.8768 0.038 Uiso 1 1 calc R . .
C14" C 0.0280(4) 0.2151(3) 0.74547(19) 0.0241(11) Uani 1 1 d . . .
H14E H 0.0462 0.1681 0.7495 0.029 Uiso 1 1 calc R . .
H14F H 0.0254 0.2207 0.7094 0.029 Uiso 1 1 calc R . .
C15" C -0.0716(4) 0.2227(2) 0.76433(19) 0.0233(11) Uani 1 1 d . . .
C16" C -0.0826(4) 0.2332(2) 0.8154(2) 0.0259(12) Uani 1 1 d . . .
H16" H -0.0276 0.2345 0.8386 0.031 Uiso 1 1 calc R . .
C17" C -0.1748(4) 0.2416(3) 0.8320(2) 0.0301(12) Uani 1 1 d . . .
H17" H -0.1819 0.2497 0.8668 0.036 Uiso 1 1 calc R . .
C18" C -0.2557(4) 0.2385(3) 0.7995(2) 0.0324(13) Uani 1 1 d . . .
H18" H -0.3184 0.2434 0.8115 0.039 Uiso 1 1 calc R . .
C19" C -0.2449(4) 0.2282(3) 0.7490(2) 0.0341(14) Uani 1 1 d . . .
H19" H -0.3006 0.2263 0.7261 0.041 Uiso 1 1 calc R . .
C20" C -0.1539(4) 0.2205(3) 0.7313(2) 0.0304(13) Uani 1 1 d . . .
H20" H -0.1475 0.2136 0.6964 0.036 Uiso 1 1 calc R . .
C21" C 0.1259(3) 0.0913(2) 0.80756(18) 0.0183(10) Uani 1 1 d . . .
C22" C 0.0368(4) -0.0055(2) 0.76928(18) 0.0210(11) Uani 1 1 d . . .
C23" C 0.0061(4) -0.0643(2) 0.73793(18) 0.0223(11) Uani 1 1 d . . .
H23" H 0.0430 -0.0802 0.7112 0.027 Uiso 1 1 calc R . .
C24" C -0.0820(4) -0.0992(3) 0.74748(19) 0.0258(12) Uani 1 1 d . . .
H24" H -0.1059 -0.1404 0.7272 0.031 Uiso 1 1 calc R . .
C25" C -0.1354(4) -0.0746(3) 0.7863(2) 0.0263(12) Uani 1 1 d . . .
H25" H -0.1962 -0.0990 0.7914 0.032 Uiso 1 1 calc R . .
C26" C -0.1033(4) -0.0157(3) 0.81813(19) 0.0240(11) Uani 1 1 d . . .
H26" H -0.1406 0.0005 0.8446 0.029 Uiso 1 1 calc R . .
C27" C -0.0144(4) 0.0186(3) 0.80967(18) 0.0217(11) Uani 1 1 d . . .
C28" C 0.0359(4) 0.1206(2) 0.87801(18) 0.0194(10) Uani 1 1 d . . .
C29" C 0.1130(3) 0.1736(2) 0.88771(18) 0.0180(10) Uani 1 1 d . . .
C30" C 0.1081(4) 0.2177(3) 0.93152(18) 0.0223(11) Uani 1 1 d . . .
H30" H 0.1573 0.2549 0.9398 0.027 Uiso 1 1 calc R . .
C31" C 0.0332(4) 0.2084(3) 0.96319(19) 0.0232(11) Uani 1 1 d . . .
H31" H 0.0320 0.2395 0.9925 0.028 Uiso 1 1 calc R . .
C32" C -0.0396(4) 0.1548(3) 0.95287(19) 0.0252(11) Uani 1 1 d . . .
H32" H -0.0902 0.1489 0.9749 0.030 Uiso 1 1 calc R . .
C33" C -0.0380(4) 0.1095(3) 0.90993(19) 0.0236(11) Uani 1 1 d . . .
H33" H -0.0865 0.0717 0.9025 0.028 Uiso 1 1 calc R . .
C34" C 0.1916(4) 0.0310(3) 0.73156(18) 0.0216(11) Uani 1 1 d . . .
H34E H 0.2353 0.0741 0.7328 0.026 Uiso 1 1 calc R . .
H34F H 0.1562 0.0229 0.6981 0.026 Uiso 1 1 calc R . .
C35" C 0.2530(4) -0.0280(3) 0.73858(19) 0.0219(11) Uani 1 1 d . . .
C36" C 0.2620(4) -0.0569(3) 0.7828(2) 0.0278(12) Uani 1 1 d . . .
H36" H 0.2299 -0.0386 0.8107 0.033 Uiso 1 1 calc R . .
C37" C 0.3168(4) -0.1118(3) 0.7873(2) 0.0351(14) Uani 1 1 d . . .
H37" H 0.3211 -0.1317 0.8178 0.042 Uiso 1 1 calc R . .
C38" C 0.3656(5) -0.1379(3) 0.7473(3) 0.0477(17) Uani 1 1 d . . .
H38" H 0.4042 -0.1754 0.7504 0.057 Uiso 1 1 calc R . .
C39" C 0.3577(5) -0.1089(4) 0.7028(3) 0.0489(18) Uani 1 1 d . . .
H39" H 0.3903 -0.1270 0.6750 0.059 Uiso 1 1 calc R . .
C40" C 0.3028(4) -0.0540(3) 0.6986(2) 0.0323(13) Uani 1 1 d . . .
H40" H 0.2989 -0.0338 0.6681 0.039 Uiso 1 1 calc R . .
C41" C 0.3355(4) 0.1513(3) 0.79650(19) 0.0223(11) Uani 1 1 d . . .
C42" C 0.4517(4) 0.1347(3) 0.74179(19) 0.0250(12) Uani 1 1 d . . .
C43" C 0.5101(4) 0.1377(3) 0.7015(2) 0.0286(12) Uani 1 1 d . . .
H43" H 0.5001 0.1685 0.6771 0.034 Uiso 1 1 calc R . .
C44" C 0.5834(4) 0.0937(3) 0.6989(2) 0.0357(14) Uani 1 1 d . . .
H44" H 0.6253 0.0945 0.6723 0.043 Uiso 1 1 calc R . .
C45" C 0.5968(4) 0.0483(3) 0.7344(2) 0.0375(15) Uani 1 1 d . . .
H45" H 0.6478 0.0188 0.7315 0.045 Uiso 1 1 calc R . .
C46" C 0.5377(4) 0.0449(3) 0.7740(2) 0.0306(13) Uani 1 1 d . . .
H46" H 0.5459 0.0127 0.7976 0.037 Uiso 1 1 calc R . .
C47" C 0.4662(4) 0.0904(3) 0.77756(19) 0.0239(11) Uani 1 1 d . . .
C48" C 0.3747(4) 0.0772(3) 0.85798(19) 0.0227(11) Uani 1 1 d . . .
C49" C 0.2919(3) 0.1026(2) 0.87863(19) 0.0212(11) Uani 1 1 d . . .
C50" C 0.2709(4) 0.0813(3) 0.92480(19) 0.0256(12) Uani 1 1 d . . .
H50" H 0.2152 0.0966 0.9402 0.031 Uiso 1 1 calc R . .
C51" C 0.3286(4) 0.0386(3) 0.9489(2) 0.0315(13) Uani 1 1 d . . .
H51" H 0.3124 0.0254 0.9805 0.038 Uiso 1 1 calc R . .
C52" C 0.4094(4) 0.0152(3) 0.9274(2) 0.0353(14) Uani 1 1 d . . .
H52" H 0.4486 -0.0140 0.9441 0.042 Uiso 1 1 calc R . .
C53" C 0.4336(4) 0.0343(3) 0.8813(2) 0.0334(13) Uani 1 1 d . . .
H53" H 0.4890 0.0183 0.8661 0.040 Uiso 1 1 calc R . .
C54" C 0.3337(4) 0.2220(3) 0.72487(19) 0.0241(11) Uani 1 1 d . . .
H54E H 0.2626 0.2218 0.7290 0.029 Uiso 1 1 calc R . .
H54F H 0.3419 0.2083 0.6892 0.029 Uiso 1 1 calc R . .
C55" C 0.3811(4) 0.2948(3) 0.73857(19) 0.0252(11) Uani 1 1 d . . .
C56" C 0.3473(4) 0.3464(3) 0.7127(2) 0.0353(14) Uani 1 1 d . . .
H56" H 0.2953 0.3355 0.6876 0.042 Uiso 1 1 calc R . .
C57" C 0.3878(5) 0.4131(3) 0.7229(3) 0.0456(17) Uani 1 1 d . . .
H57" H 0.3632 0.4481 0.7051 0.055 Uiso 1 1 calc R . .
C58" C 0.4637(5) 0.4295(3) 0.7586(3) 0.0497(18) Uani 1 1 d . . .
H58" H 0.4928 0.4756 0.7652 0.060 Uiso 1 1 calc R . .
C59" C 0.4974(5) 0.3790(3) 0.7847(3) 0.0503(18) Uani 1 1 d . . .
H59" H 0.5490 0.3905 0.8100 0.060 Uiso 1 1 calc R . .
C60" C 0.4573(4) 0.3118(3) 0.7746(2) 0.0389(15) Uani 1 1 d . . .
H60" H 0.4822 0.2771 0.7925 0.047 Uiso 1 1 calc R . .
O81 O -0.3148(3) 0.0288(2) 0.87274(15) 0.0381(10) Uani 1 1 d . . .
C82 C -0.2954(5) 0.1003(3) 0.8693(3) 0.0436(16) Uani 1 1 d . . .
H82A H -0.3316 0.1136 0.8395 0.052 Uiso 1 1 calc R . .
H82B H -0.2245 0.1123 0.8668 0.052 Uiso 1 1 calc R . .
C83 C -0.3286(7) 0.1360(3) 0.9157(3) 0.064(2) Uani 1 1 d . . .
H83A H -0.3950 0.1506 0.9095 0.077 Uiso 1 1 calc R . .
H83B H -0.2832 0.1771 0.9278 0.077 Uiso 1 1 calc R . .
C84 C -0.3290(5) 0.0831(3) 0.9538(2) 0.0470(17) Uani 1 1 d . . .
H84A H -0.2811 0.0987 0.9824 0.056 Uiso 1 1 calc R . .
H84B H -0.3948 0.0750 0.9662 0.056 Uiso 1 1 calc R . .
C85 C -0.3003(4) 0.0191(3) 0.9244(2) 0.0360(14) Uani 1 1 d . . .
H85A H -0.2309 0.0127 0.9330 0.043 Uiso 1 1 calc R . .
H85B H -0.3415 -0.0220 0.9319 0.043 Uiso 1 1 calc R . .
O91 O -0.0826(4) 0.2652(2) 0.62166(16) 0.0517(12) Uani 1 1 d . . .
C92 C -0.0680(6) 0.2329(4) 0.5735(3) 0.0538(19) Uani 1 1 d . . .
H92A H -0.1181 0.1937 0.5638 0.065 Uiso 1 1 calc R . .
H92B H -0.0025 0.2157 0.5730 0.065 Uiso 1 1 calc R . .
C93 C -0.0764(5) 0.2868(4) 0.5386(2) 0.0490(17) Uani 1 1 d . . .
H93A H -0.0997 0.2662 0.5044 0.059 Uiso 1 1 calc R . .
H93B H -0.0134 0.3148 0.5374 0.059 Uiso 1 1 calc R . .
C94 C -0.1518(5) 0.3287(3) 0.5626(2) 0.0412(15) Uani 1 1 d . . .
H94A H -0.1484 0.3758 0.5521 0.049 Uiso 1 1 calc R . .
H94B H -0.2190 0.3061 0.5546 0.049 Uiso 1 1 calc R . .
C95 C -0.1207(5) 0.3297(3) 0.6166(2) 0.0412(15) Uani 1 1 d . . .
H95A H -0.0698 0.3682 0.6273 0.049 Uiso 1 1 calc R . .
H95B H -0.1771 0.3351 0.6373 0.049 Uiso 1 1 calc R . .


_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 C21 2.026(5) . ?
Ir1 C1 2.044(5) . ?
Ir1 C41 2.046(5) . ?
Ir1 C49 2.076(5) . ?
Ir1 C9 2.082(5) . ?
Ir1 C29 2.093(5) . ?
N1 C1 1.361(6) . ?
N1 C2 1.386(6) . ?
N1 C14 1.459(6) . ?
N2 C1 1.369(6) . ?
N2 C7 1.408(6) . ?
N2 C8 1.424(6) . ?
N3 C21 1.366(6) . ?
N3 C22 1.389(6) . ?
N3 C34 1.457(6) . ?
N4 C21 1.368(6) . ?
N4 C27 1.407(6) . ?
N4 C28 1.431(6) . ?
N5 C41 1.355(7) . ?
N5 C42 1.393(7) . ?
N5 C54 1.456(6) . ?
N6 C41 1.372(6) . ?
N6 C47 1.408(7) . ?
N6 C48 1.427(6) . ?
C2 C7 1.386(7) . ?
C2 C3 1.392(7) . ?
C3 C4 1.381(8) . ?
C4 C5 1.384(8) . ?
C5 C6 1.397(8) . ?
C6 C7 1.383(7) . ?
C8 C13 1.381(7) . ?
C8 C9 1.414(7) . ?
C9 C10 1.398(7) . ?
C10 C11 1.395(7) . ?
C11 C12 1.387(8) . ?
C12 C13 1.383(8) . ?
C14 C15 1.520(8) . ?
C15 C16 1.378(9) . ?
C15 C20 1.392(8) . ?
C16 C17 1.407(11) . ?
C17 C18 1.403(11) . ?
C18 C19 1.367(10) . ?
C19 C20 1.390(8) . ?
C22 C23 1.375(7) . ?
C22 C27 1.396(7) . ?
C23 C24 1.390(7) . ?
C24 C25 1.390(8) . ?
C25 C26 1.390(7) . ?
C26 C27 1.377(7) . ?
C28 C29 1.392(7) . ?
C28 C33 1.392(7) . ?
C29 C30 1.401(7) . ?
C30 C31 1.386(7) . ?
C31 C32 1.372(8) . ?
C32 C33 1.389(7) . ?
C34 C35 1.516(7) . ?
C35 C36 1.388(7) . ?
C35 C40 1.388(7) . ?
C36 C37 1.385(8) . ?
C37 C38 1.383(8) . ?
C38 C39 1.378(9) . ?
C39 C40 1.384(8) . ?
C42 C43 1.376(7) . ?
C42 C47 1.402(7) . ?
C43 C44 1.381(8) . ?
C44 C45 1.392(8) . ?
C45 C46 1.384(8) . ?
C46 C47 1.383(8) . ?
C48 C53 1.398(7) . ?
C48 C49 1.401(7) . ?
C49 C50 1.390(7) . ?
C50 C51 1.388(7) . ?
C51 C52 1.379(7) . ?
C52 C53 1.397(7) . ?
C54 C55 1.516(7) . ?
C55 C60 1.371(8) . ?
C55 C56 1.390(7) . ?
C56 C57 1.374(9) . ?
C57 C58 1.368(10) . ?
C58 C59 1.373(9) . ?
C59 C60 1.384(8) . ?
Ir2 C41' 2.030(5) . ?
Ir2 C1' 2.033(5) . ?
Ir2 C21' 2.043(5) . ?
Ir2 C9' 2.079(5) . ?
Ir2 C49' 2.083(5) . ?
Ir2 C29' 2.091(5) . ?
N1' C1' 1.370(6) . ?
N1' C2' 1.397(7) . ?
N1' C14' 1.443(7) . ?
N2' C1' 1.380(6) . ?
N2' C7' 1.392(6) . ?
N2' C8' 1.422(6) . ?
N3' C21' 1.363(6) . ?
N3' C22' 1.393(6) . ?
N3' C34' 1.461(6) . ?
N4' C21' 1.367(6) . ?
N4' C27' 1.409(6) . ?
N4' C28' 1.422(6) . ?
N5' C41' 1.358(6) . ?
N5' C42' 1.398(6) . ?
N5' C54' 1.455(6) . ?
N6' C41' 1.377(6) . ?
N6' C47' 1.398(6) . ?
N6' C48' 1.418(6) . ?
C2' C3' 1.390(7) . ?
C2' C7' 1.394(8) . ?
C3' C4' 1.384(8) . ?
C4' C5' 1.383(9) . ?
C5' C6' 1.380(8) . ?
C6' C7' 1.402(8) . ?
C8' C13' 1.391(7) . ?
C8' C9' 1.407(7) . ?
C9' C10' 1.391(7) . ?
C10' C11' 1.390(7) . ?
C11' C12' 1.365(7) . ?
C12' C13' 1.390(7) . ?
C14' C15' 1.519(7) . ?
C15' C16' 1.375(7) . ?
C15' C20' 1.384(7) . ?
C16' C17' 1.388(7) . ?
C17' C18' 1.386(8) . ?
C18' C19' 1.384(8) . ?
C19' C20' 1.389(8) . ?
C22' C23' 1.381(7) . ?
C22' C27' 1.404(7) . ?
C23' C24' 1.378(7) . ?
C24' C25' 1.388(8) . ?
C25' C26' 1.384(8) . ?
C26' C27' 1.381(7) . ?
C28' C33' 1.396(7) . ?
C28' C29' 1.411(7) . ?
C29' C30' 1.381(7) . ?
C30' C31' 1.400(7) . ?
C31' C32' 1.363(7) . ?
C32' C33' 1.389(7) . ?
C34' C35' 1.521(7) . ?
C35' C36' 1.381(8) . ?
C35' C40' 1.386(7) . ?
C36' C37' 1.398(8) . ?
C37' C38' 1.369(9) . ?
C38' C39' 1.374(9) . ?
C39' C40' 1.385(9) . ?
C42' C47' 1.385(7) . ?
C42' C43' 1.391(7) . ?
C43' C44' 1.391(8) . ?
C44' C45' 1.386(8) . ?
C45' C46' 1.388(7) . ?
C46' C47' 1.386(7) . ?
C48' C53' 1.397(7) . ?
C48' C49' 1.409(7) . ?
C49' C50' 1.385(7) . ?
C50' C51' 1.395(7) . ?
C51' C52' 1.378(8) . ?
C52' C53' 1.391(7) . ?
C54' C55' 1.510(7) . ?
C55' C60' 1.380(7) . ?
C55' C56' 1.401(7) . ?
C56' C57' 1.381(8) . ?
C57' C58' 1.370(9) . ?
C58' C59' 1.377(8) . ?
C59' C60' 1.370(8) . ?
Ir3 C41" 2.019(5) . ?
Ir3 C21" 2.031(5) . ?
Ir3 C1" 2.043(5) . ?
Ir3 C29" 2.073(5) . ?
Ir3 C49" 2.081(5) . ?
Ir3 C9" 2.087(5) . ?
N1" C1" 1.362(6) . ?
N1" C2" 1.392(6) . ?
N1" C14" 1.464(6) . ?
N2" C1" 1.372(6) . ?
N2" C7" 1.392(6) . ?
N2" C8" 1.429(6) . ?
N3" C21" 1.362(6) . ?
N3" C22" 1.394(6) . ?
N3" C34" 1.461(6) . ?
N4" C21" 1.382(6) . ?
N4" C27" 1.410(6) . ?
N4" C28" 1.422(6) . ?
N5" C41" 1.359(6) . ?
N5" C42" 1.389(7) . ?
N5" C54" 1.457(6) . ?
N6" C41" 1.380(6) . ?
N6" C47" 1.404(6) . ?
N6" C48" 1.433(7) . ?
C2" C3" 1.373(7) . ?
C2" C7" 1.398(7) . ?
C3" C4" 1.387(7) . ?
C4" C5" 1.386(8) . ?
C5" C6" 1.385(8) . ?
C6" C7" 1.395(7) . ?
C8" C13" 1.389(7) . ?
C8" C9" 1.401(7) . ?
C9" C10" 1.393(7) . ?
C10" C11" 1.400(7) . ?
C11" C12" 1.383(8) . ?
C12" C13" 1.387(8) . ?
C14" C15" 1.505(7) . ?
C15" C20" 1.392(7) . ?
C15" C16" 1.392(7) . ?
C16" C17" 1.388(7) . ?
C17" C18" 1.367(8) . ?
C18" C19" 1.375(8) . ?
C19" C20" 1.382(8) . ?
C22" C23" 1.377(7) . ?
C22" C27" 1.398(7) . ?
C23" C24" 1.390(7) . ?
C24" C25" 1.389(7) . ?
C25" C26" 1.389(7) . ?
C26" C27" 1.387(7) . ?
C28" C33" 1.390(7) . ?
C28" C29" 1.411(7) . ?
C29" C30" 1.401(7) . ?
C30" C31" 1.392(7) . ?
C31" C32" 1.381(7) . ?
C32" C33" 1.388(7) . ?
C34" C35" 1.512(7) . ?
C35" C36" 1.377(7) . ?
C35" C40" 1.392(7) . ?
C36" C37" 1.378(8) . ?
C37" C38" 1.383(9) . ?
C38" C39" 1.386(9) . ?
C39" C40" 1.378(8) . ?
C42" C47" 1.380(7) . ?
C42" C43" 1.395(7) . ?
C43" C44" 1.383(8) . ?
C44" C45" 1.389(9) . ?
C45" C46" 1.385(8) . ?
C46" C47" 1.386(7) . ?
C48" C53" 1.388(7) . ?
C48" C49" 1.406(7) . ?
C49" C50" 1.394(7) . ?
C50" C51" 1.386(7) . ?
C51" C52" 1.377(8) . ?
C52" C53" 1.388(8) . ?
C54" C55" 1.516(7) . ?
C55" C60" 1.380(8) . ?
C55" C56" 1.384(8) . ?
C56" C57" 1.369(8) . ?
C57" C58" 1.370(10) . ?
C58" C59" 1.370(10) . ?
C59" C60" 1.377(8) . ?
O81 C82 1.418(7) . ?
O81 C85 1.432(7) . ?
C82 C83 1.489(10) . ?
C83 C84 1.534(9) . ?
C84 C85 1.510(9) . ?
O91 C92 1.421(8) . ?
O91 C95 1.426(7) . ?
C92 C93 1.493(9) . ?
C93 C94 1.514(9) . ?
C94 C95 1.494(9) . ?

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
C21 Ir1 C1 102.99(19) . . ?
C21 Ir1 C41 100.44(19) . . ?
C1 Ir1 C41 100.2(2) . . ?
C21 Ir1 C49 88.81(19) . . ?
C1 Ir1 C49 168.19(19) . . ?
C41 Ir1 C49 77.9(2) . . ?
C21 Ir1 C9 169.0(2) . . ?
C1 Ir1 C9 77.8(2) . . ?
C41 Ir1 C9 90.17(19) . . ?
C49 Ir1 C9 90.54(19) . . ?
C21 Ir1 C29 77.58(19) . . ?
C1 Ir1 C29 91.37(19) . . ?
C41 Ir1 C29 168.36(19) . . ?
C49 Ir1 C29 90.56(19) . . ?
C9 Ir1 C29 91.43(19) . . ?
C1 N1 C2 111.4(4) . . ?
C1 N1 C14 124.6(4) . . ?
C2 N1 C14 123.2(4) . . ?
C1 N2 C7 110.8(4) . . ?
C1 N2 C8 116.8(4) . . ?
C7 N2 C8 132.2(4) . . ?
C21 N3 C22 111.4(4) . . ?
C21 N3 C34 125.5(4) . . ?
C22 N3 C34 123.1(4) . . ?
C21 N4 C27 111.7(4) . . ?
C21 N4 C28 116.0(4) . . ?
C27 N4 C28 132.2(4) . . ?
C41 N5 C42 111.0(4) . . ?
C41 N5 C54 125.9(4) . . ?
C42 N5 C54 123.1(4) . . ?
C41 N6 C47 111.0(4) . . ?
C41 N6 C48 116.4(4) . . ?
C47 N6 C48 132.5(4) . . ?
N1 C1 N2 105.2(4) . . ?
N1 C1 Ir1 138.1(4) . . ?
N2 C1 Ir1 116.7(3) . . ?
C7 C2 N1 106.9(4) . . ?
C7 C2 C3 122.2(5) . . ?
N1 C2 C3 130.8(5) . . ?
C4 C3 C2 117.2(5) . . ?
C3 C4 C5 120.9(5) . . ?
C4 C5 C6 121.9(5) . . ?
C7 C6 C5 117.2(5) . . ?
C6 C7 C2 120.6(5) . . ?
C6 C7 N2 133.8(5) . . ?
C2 C7 N2 105.6(4) . . ?
C13 C8 C9 123.6(5) . . ?
C13 C8 N2 123.6(5) . . ?
C9 C8 N2 112.8(4) . . ?
C10 C9 C8 115.1(5) . . ?
C10 C9 Ir1 129.1(4) . . ?
C8 C9 Ir1 115.8(4) . . ?
C11 C10 C9 122.2(5) . . ?
C12 C11 C10 120.2(5) . . ?
C13 C12 C11 119.6(5) . . ?
C8 C13 C12 119.2(5) . . ?
N1 C14 C15 112.6(4) . . ?
C16 C15 C20 118.1(6) . . ?
C16 C15 C14 120.9(6) . . ?
C20 C15 C14 121.0(5) . . ?
C15 C16 C17 119.6(7) . . ?
C18 C17 C16 120.7(7) . . ?
C19 C18 C17 120.1(7) . . ?
C18 C19 C20 118.2(7) . . ?
C19 C20 C15 123.4(6) . . ?
N3 C21 N4 104.8(4) . . ?
N3 C21 Ir1 137.6(4) . . ?
N4 C21 Ir1 117.2(3) . . ?
C23 C22 N3 129.8(5) . . ?
C23 C22 C27 123.1(5) . . ?
N3 C22 C27 107.1(4) . . ?
C22 C23 C24 116.9(5) . . ?
C25 C24 C23 120.8(5) . . ?
C26 C25 C24 121.4(5) . . ?
C27 C26 C25 118.3(5) . . ?
C26 C27 C22 119.5(5) . . ?
C26 C27 N4 135.5(5) . . ?
C22 C27 N4 104.9(4) . . ?
C29 C28 C33 124.1(5) . . ?
C29 C28 N4 113.2(4) . . ?
C33 C28 N4 122.7(5) . . ?
C28 C29 C30 115.0(5) . . ?
C28 C29 Ir1 115.6(4) . . ?
C30 C29 Ir1 129.3(4) . . ?
C31 C30 C29 122.3(5) . . ?
C32 C31 C30 120.4(5) . . ?
C31 C32 C33 120.0(5) . . ?
C32 C33 C28 118.2(5) . . ?
N3 C34 C35 113.2(4) . . ?
C36 C35 C40 118.9(5) . . ?
C36 C35 C34 121.9(5) . . ?
C40 C35 C34 119.2(5) . . ?
C37 C36 C35 120.3(5) . . ?
C38 C37 C36 119.9(6) . . ?
C39 C38 C37 120.5(6) . . ?
C38 C39 C40 119.4(6) . . ?
C39 C40 C35 121.0(6) . . ?
N5 C41 N6 105.9(4) . . ?
N5 C41 Ir1 137.7(4) . . ?
N6 C41 Ir1 116.4(4) . . ?
C43 C42 N5 130.4(5) . . ?
C43 C42 C47 122.6(5) . . ?
N5 C42 C47 107.0(4) . . ?
C42 C43 C44 116.8(5) . . ?
C43 C44 C45 121.3(5) . . ?
C46 C45 C44 121.6(6) . . ?
C47 C46 C45 117.7(6) . . ?
C46 C47 C42 119.9(5) . . ?
C46 C47 N6 135.0(5) . . ?
C42 C47 N6 105.1(4) . . ?
C53 C48 C49 124.1(5) . . ?
C53 C48 N6 122.6(5) . . ?
C49 C48 N6 113.2(4) . . ?
C50 C49 C48 115.0(5) . . ?
C50 C49 Ir1 129.0(4) . . ?
C48 C49 Ir1 116.0(4) . . ?
C51 C50 C49 122.8(5) . . ?
C52 C51 C50 120.3(5) . . ?
C51 C52 C53 119.8(5) . . ?
C52 C53 C48 117.9(5) . . ?
N5 C54 C55 114.1(4) . . ?
C60 C55 C56 119.6(5) . . ?
C60 C55 C54 122.9(5) . . ?
C56 C55 C54 117.5(5) . . ?
C57 C56 C55 119.5(6) . . ?
C58 C57 C56 121.1(6) . . ?
C57 C58 C59 119.1(6) . . ?
C58 C59 C60 120.6(6) . . ?
C55 C60 C59 119.9(6) . . ?
C41' Ir2 C1' 103.78(19) . . ?
C41' Ir2 C21' 101.54(19) . . ?
C1' Ir2 C21' 101.37(19) . . ?
C41' Ir2 C9' 88.94(18) . . ?
C1' Ir2 C9' 77.9(2) . . ?
C21' Ir2 C9' 169.29(18) . . ?
C41' Ir2 C49' 77.86(19) . . ?
C1' Ir2 C49' 167.72(19) . . ?
C21' Ir2 C49' 90.09(19) . . ?
C9' Ir2 C49' 89.99(19) . . ?
C41' Ir2 C29' 169.36(19) . . ?
C1' Ir2 C29' 86.70(18) . . ?
C21' Ir2 C29' 77.74(19) . . ?
C9' Ir2 C29' 91.56(18) . . ?
C49' Ir2 C29' 91.51(18) . . ?
C1' N1' C2' 110.9(4) . . ?
C1' N1' C14' 125.4(5) . . ?
C2' N1' C14' 123.7(4) . . ?
C1' N2' C7' 111.8(4) . . ?
C1' N2' C8' 116.2(4) . . ?
C7' N2' C8' 131.9(4) . . ?
C21' N3' C22' 111.7(4) . . ?
C21' N3' C34' 126.1(4) . . ?
C22' N3' C34' 122.2(4) . . ?
C21' N4' C27' 111.2(4) . . ?
C21' N4' C28' 116.6(4) . . ?
C27' N4' C28' 132.2(4) . . ?
C41' N5' C42' 110.9(4) . . ?
C41' N5' C54' 125.1(4) . . ?
C42' N5' C54' 124.0(4) . . ?
C41' N6' C47' 110.5(4) . . ?
C41' N6' C48' 116.2(4) . . ?
C47' N6' C48' 133.2(4) . . ?
N1' C1' N2' 104.6(4) . . ?
N1' C1' Ir2 139.2(4) . . ?
N2' C1' Ir2 115.7(3) . . ?
C3' C2' C7' 121.9(5) . . ?
C3' C2' N1' 131.1(5) . . ?
C7' C2' N1' 107.0(4) . . ?
C4' C3' C2' 116.3(6) . . ?
C5' C4' C3' 122.5(5) . . ?
C6' C5' C4' 121.2(6) . . ?
C5' C6' C7' 117.3(6) . . ?
N2' C7' C2' 105.5(5) . . ?
N2' C7' C6' 133.7(5) . . ?
C2' C7' C6' 120.6(5) . . ?
C13' C8' C9' 123.7(5) . . ?
C13' C8' N2' 123.3(5) . . ?
C9' C8' N2' 112.8(4) . . ?
C10' C9' C8' 115.0(5) . . ?
C10' C9' Ir2 129.4(4) . . ?
C8' C9' Ir2 115.5(4) . . ?
C11' C10' C9' 122.5(5) . . ?
C12' C11' C10' 120.3(5) . . ?
C11' C12' C13' 120.4(5) . . ?
C12' C13' C8' 118.1(5) . . ?
N1' C14' C15' 113.8(4) . . ?
C16' C15' C20' 119.5(5) . . ?
C16' C15' C14' 120.7(5) . . ?
C20' C15' C14' 119.8(5) . . ?
C15' C16' C17' 120.0(5) . . ?
C18' C17' C16' 120.9(5) . . ?
C19' C18' C17' 118.8(5) . . ?
C18' C19' C20' 120.3(5) . . ?
C15' C20' C19' 120.5(5) . . ?
N3' C21' N4' 105.3(4) . . ?
N3' C21' Ir2 137.6(4) . . ?
N4' C21' Ir2 116.9(3) . . ?
C23' C22' N3' 131.4(5) . . ?
C23' C22' C27' 122.4(5) . . ?
N3' C22' C27' 106.3(4) . . ?
C24' C23' C22' 117.1(5) . . ?
C23' C24' C25' 120.7(5) . . ?
C26' C25' C24' 122.6(5) . . ?
C27' C26' C25' 117.0(5) . . ?
C26' C27' C22' 120.2(5) . . ?
C26' C27' N4' 134.3(5) . . ?
C22' C27' N4' 105.5(4) . . ?
C33' C28' C29' 123.2(5) . . ?
C33' C28' N4' 123.4(4) . . ?
C29' C28' N4' 113.4(4) . . ?
C30' C29' C28' 115.6(4) . . ?
C30' C29' Ir2 129.1(4) . . ?
C28' C29' Ir2 115.3(3) . . ?
C29' C30' C31' 122.6(5) . . ?
C32' C31' C30' 119.8(5) . . ?
C31' C32' C33' 120.9(5) . . ?
C32' C33' C28' 118.0(5) . . ?
N3' C34' C35' 113.9(4) . . ?
C36' C35' C40' 118.8(5) . . ?
C36' C35' C34' 121.1(5) . . ?
C40' C35' C34' 120.0(5) . . ?
C35' C36' C37' 120.5(6) . . ?
C38' C37' C36' 119.4(6) . . ?
C37' C38' C39' 120.9(6) . . ?
C38' C39' C40' 119.5(6) . . ?
C39' C40' C35' 120.9(6) . . ?
N5' C41' N6' 105.6(4) . . ?
N5' C41' Ir2 137.4(4) . . ?
N6' C41' Ir2 117.0(3) . . ?
C47' C42' C43' 122.5(5) . . ?
C47' C42' N5' 106.7(4) . . ?
C43' C42' N5' 130.9(5) . . ?
C44' C43' C42' 116.6(5) . . ?
C45' C44' C43' 121.2(5) . . ?
C44' C45' C46' 121.7(5) . . ?
C47' C46' C45' 117.5(5) . . ?
C42' C47' C46' 120.5(5) . . ?
C42' C47' N6' 106.2(4) . . ?
C46' C47' N6' 133.2(5) . . ?
C53' C48' C49' 123.3(5) . . ?
C53' C48' N6' 123.4(4) . . ?
C49' C48' N6' 113.3(4) . . ?
C50' C49' C48' 115.5(5) . . ?
C50' C49' Ir2 129.1(4) . . ?
C48' C49' Ir2 115.4(3) . . ?
C49' C50' C51' 122.7(5) . . ?
C52' C51' C50' 120.0(5) . . ?
C51' C52' C53' 120.1(5) . . ?
C52' C53' C48' 118.4(5) . . ?
N5' C54' C55' 114.4(4) . . ?
C60' C55' C56' 117.7(5) . . ?
C60' C55' C54' 124.1(5) . . ?
C56' C55' C54' 118.2(5) . . ?
C57' C56' C55' 120.9(6) . . ?
C58' C57' C56' 119.9(6) . . ?
C57' C58' C59' 119.7(6) . . ?
C60' C59' C58' 120.6(5) . . ?
C59' C60' C55' 121.2(5) . . ?
C41" Ir3 C21" 98.19(19) . . ?
C41" Ir3 C1" 101.09(19) . . ?
C21" Ir3 C1" 103.42(19) . . ?
C41" Ir3 C29" 167.98(19) . . ?
C21" Ir3 C29" 78.18(19) . . ?
C1" Ir3 C29" 90.91(18) . . ?
C41" Ir3 C49" 78.2(2) . . ?
C21" Ir3 C49" 88.44(18) . . ?
C1" Ir3 C49" 168.05(19) . . ?
C29" Ir3 C49" 90.14(18) . . ?
C41" Ir3 C9" 89.8(2) . . ?
C21" Ir3 C9" 171.47(19) . . ?
C1" Ir3 C9" 77.7(2) . . ?
C29" Ir3 C9" 93.38(19) . . ?
C49" Ir3 C9" 90.34(19) . . ?
C1" N1" C2" 111.1(4) . . ?
C1" N1" C14" 127.0(4) . . ?
C2" N1" C14" 121.4(4) . . ?
C1" N2" C7" 110.9(4) . . ?
C1" N2" C8" 116.3(4) . . ?
C7" N2" C8" 132.8(4) . . ?
C21" N3" C22" 111.8(4) . . ?
C21" N3" C34" 126.2(4) . . ?
C22" N3" C34" 122.0(4) . . ?
C21" N4" C27" 111.2(4) . . ?
C21" N4" C28" 116.2(4) . . ?
C27" N4" C28" 132.5(4) . . ?
C41" N5" C42" 111.1(4) . . ?
C41" N5" C54" 124.6(4) . . ?
C42" N5" C54" 124.3(4) . . ?
C41" N6" C47" 111.2(4) . . ?
C41" N6" C48" 115.8(4) . . ?
C47" N6" C48" 132.9(4) . . ?
N1" C1" N2" 105.5(4) . . ?
N1" C1" Ir3 137.6(4) . . ?
N2" C1" Ir3 116.9(3) . . ?
C3" C2" N1" 130.8(5) . . ?
C3" C2" C7" 122.8(5) . . ?
N1" C2" C7" 106.3(4) . . ?
C2" C3" C4" 117.5(5) . . ?
C5" C4" C3" 120.8(5) . . ?
C6" C5" C4" 121.6(5) . . ?
C5" C6" C7" 118.2(5) . . ?
N2" C7" C6" 134.7(5) . . ?
N2" C7" C2" 106.2(4) . . ?
C6" C7" C2" 119.2(5) . . ?
C13" C8" C9" 123.2(5) . . ?
C13" C8" N2" 123.5(5) . . ?
C9" C8" N2" 113.3(4) . . ?
C10" C9" C8" 115.9(5) . . ?
C10" C9" Ir3 128.3(4) . . ?
C8" C9" Ir3 115.8(4) . . ?
C9" C10" C11" 122.2(5) . . ?
C12" C11" C10" 119.8(5) . . ?
C11" C12" C13" 120.0(5) . . ?
C12" C13" C8" 119.0(5) . . ?
N1" C14" C15" 112.3(4) . . ?
C20" C15" C16" 118.8(5) . . ?
C20" C15" C14" 120.9(5) . . ?
C16" C15" C14" 120.3(5) . . ?
C17" C16" C15" 119.4(5) . . ?
C18" C17" C16" 121.6(6) . . ?
C17" C18" C19" 119.0(5) . . ?
C18" C19" C20" 120.7(5) . . ?
C19" C20" C15" 120.5(5) . . ?
N3" C21" N4" 104.9(4) . . ?
N3" C21" Ir3 138.2(4) . . ?
N4" C21" Ir3 116.6(3) . . ?
C23" C22" N3" 129.7(5) . . ?
C23" C22" C27" 123.5(5) . . ?
N3" C22" C27" 106.8(4) . . ?
C22" C23" C24" 116.4(5) . . ?
C25" C24" C23" 120.9(5) . . ?
C24" C25" C26" 122.3(5) . . ?
C27" C26" C25" 117.3(5) . . ?
C26" C27" C22" 119.6(5) . . ?
C26" C27" N4" 135.0(5) . . ?
C22" C27" N4" 105.4(4) . . ?
C33" C28" C29" 123.8(5) . . ?
C33" C28" N4" 123.0(4) . . ?
C29" C28" N4" 113.1(4) . . ?
C30" C29" C28" 115.1(4) . . ?
C30" C29" Ir3 129.1(4) . . ?
C28" C29" Ir3 115.7(3) . . ?
C31" C30" C29" 121.7(5) . . ?
C32" C31" C30" 121.3(5) . . ?
C31" C32" C33" 119.2(5) . . ?
C32" C33" C28" 118.8(5) . . ?
N3" C34" C35" 113.2(4) . . ?
C36" C35" C40" 118.8(5) . . ?
C36" C35" C34" 122.9(5) . . ?
C40" C35" C34" 118.4(5) . . ?
C35" C36" C37" 121.0(5) . . ?
C36" C37" C38" 120.2(6) . . ?
C37" C38" C39" 119.3(6) . . ?
C40" C39" C38" 120.3(6) . . ?
C39" C40" C35" 120.4(6) . . ?
N5" C41" N6" 104.7(4) . . ?
N5" C41" Ir3 138.1(4) . . ?
N6" C41" Ir3 117.1(4) . . ?
C47" C42" N5" 107.7(4) . . ?
C47" C42" C43" 122.1(5) . . ?
N5" C42" C43" 130.2(5) . . ?
C44" C43" C42" 116.6(5) . . ?
C43" C44" C45" 121.3(5) . . ?
C46" C45" C44" 121.9(6) . . ?
C45" C46" C47" 117.0(5) . . ?
C42" C47" C46" 121.1(5) . . ?
C42" C47" N6" 105.1(4) . . ?
C46" C47" N6" 133.8(5) . . ?
C53" C48" C49" 123.5(5) . . ?
C53" C48" N6" 123.3(5) . . ?
C49" C48" N6" 113.1(4) . . ?
C50" C49" C48" 115.6(5) . . ?
C50" C49" Ir3 128.8(4) . . ?
C48" C49" Ir3 115.5(4) . . ?
C51" C50" C49" 122.1(5) . . ?
C52" C51" C50" 120.3(5) . . ?
C51" C52" C53" 120.2(5) . . ?
C48" C53" C52" 118.3(5) . . ?
N5" C54" C55" 114.7(4) . . ?
C60" C55" C56" 118.5(5) . . ?
C60" C55" C54" 123.4(5) . . ?
C56" C55" C54" 118.1(5) . . ?
C57" C56" C55" 121.0(6) . . ?
C56" C57" C58" 120.1(6) . . ?
C59" C58" C57" 119.5(6) . . ?
C58" C59" C60" 120.7(7) . . ?
C59" C60" C55" 120.1(6) . . ?
C82 O81 C85 106.9(4) . . ?
O81 C82 C83 106.0(5) . . ?
C82 C83 C84 105.6(5) . . ?
C85 C84 C83 103.5(5) . . ?
O81 C85 C84 106.7(5) . . ?
C92 O91 C95 109.0(5) . . ?
O91 C92 C93 106.2(5) . . ?
C92 C93 C94 101.1(5) . . ?
C95 C94 C93 101.2(5) . . ?
O91 C95 C94 105.9(5) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.893
_refine_diff_density_min         -1.390
_refine_diff_density_rms         0.143


#=============================================================================
# end of cif data for "irsix" (compound fac-2)
#=============================================================================

#=============================================================================
# end of combined cif file
#=============================================================================

