# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_1-sr
_database_code_depnum_ccdc_archive 'CCDC 999600'
_audit_update_record             
;
2014-11-29 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H30 Cl Ir N6'
_chemical_formula_sum            'C48 H30 Cl Ir N6'
_chemical_formula_weight         918.43

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'
Cl Cl 0.1484 0.1585 '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'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   12.1796(17)
_cell_length_b                   26.148(4)
_cell_length_c                   17.534(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.082(2)
_cell_angle_gamma                90.00
_cell_volume                     5416.4(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    8942
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      26.32

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1816
_exptl_absorpt_coefficient_mu    2.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6300
_exptl_absorpt_correction_T_max  0.9050
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      143(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34029
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         25.10
_reflns_number_total             9598
_reflns_number_gt                6205
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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. 
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.102 -0.070 0.430 2156 986 ' '
_platon_squeeze_details          
;
According to calculation, three acetonitrile moleculars and ten methanol 
moleculars are squeezed.
;

_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)+(0.0717P)²+25.0000P] 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         9598
_refine_ls_number_parameters     373
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.1764
_refine_ls_wR_factor_gt          0.1677
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_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 0.30565(3) 0.278739(16) 0.52917(2) 0.03569(14) Uani 1 1 d . . .
Cl1 Cl 0.7113(7) 0.50933(19) 0.8519(3) 0.162(3) Uani 1 1 d . . .
N1 N 0.3563(6) 0.2811(3) 0.4202(4) 0.0326(17) Uani 1 1 d . . .
N2 N 0.1963(7) 0.3359(3) 0.4622(4) 0.031 Uani 1 1 d . . .
N3 N 0.4147(7) 0.3351(3) 0.5812(4) 0.0347(18) Uani 1 1 d . . .
C47 C 0.2511(8) 0.2858(4) 0.6274(5) 0.032 Uani 1 1 d . . .
N5 N 0.2009(7) 0.2179(4) 0.4906(4) 0.038(2) Uani 1 1 d . . .
C48 C 0.4111(8) 0.2211(4) 0.5745(5) 0.034(2) Uani 1 1 d . . .
C18 C 0.7795(10) 0.1950(6) 0.2285(9) 0.074(4) Uani 1 1 d . . .
H18 H 0.7611 0.2275 0.2045 0.089 Uiso 1 1 calc R . .
C25 C -0.1716(11) 0.4745(4) 0.6125(8) 0.057(3) Uani 1 1 d . . .
H25 H -0.1106 0.4566 0.6459 0.068 Uiso 1 1 calc R . .
C1 C 0.4359(7) 0.2554(4) 0.4005(6) 0.034 Uani 1 1 d . . .
H1 H 0.4774 0.2310 0.4364 0.041 Uiso 1 1 calc R . .
C2 C 0.4628(8) 0.2623(4) 0.3276(5) 0.036 Uani 1 1 d . . .
C3 C 0.4033(9) 0.2980(4) 0.2752(6) 0.041 Uani 1 1 d . . .
H3 H 0.4216 0.3036 0.2262 0.049 Uiso 1 1 calc R . .
C4 C 0.3165(8) 0.3254(4) 0.2948(5) 0.037(2) Uani 1 1 d . . .
C5 C 0.2502(10) 0.3620(4) 0.2434(6) 0.047(3) Uani 1 1 d . . .
H5 H 0.2648 0.3683 0.1934 0.057 Uiso 1 1 calc R . .
C6 C 0.1690(10) 0.3872(4) 0.2646(6) 0.050(3) Uani 1 1 d . . .
H6A H 0.1253 0.4111 0.2289 0.060 Uiso 1 1 calc R . .
C7 C 0.1437(9) 0.3799(4) 0.3408(6) 0.042 Uani 1 1 d . . .
C8 C 0.0607(9) 0.4063(4) 0.3676(7) 0.052 Uani 1 1 d . . .
H8 H 0.0121 0.4293 0.3333 0.063 Uiso 1 1 calc R . .
C9 C 0.0483(8) 0.3997(4) 0.4418(6) 0.044 Uani 1 1 d . . .
C10 C 0.1173(8) 0.3616(4) 0.4890(6) 0.044 Uani 1 1 d . . .
H10 H 0.1073 0.3543 0.5399 0.052 Uiso 1 1 calc R . .
C11 C 0.2953(9) 0.3171(4) 0.3683(6) 0.040(2) Uani 1 1 d . . .
C12 C 0.2084(8) 0.3451(4) 0.3913(6) 0.040 Uani 1 1 d . . .
C13 C 0.5548(9) 0.2323(4) 0.3102(5) 0.043(3) Uani 1 1 d . . .
C14 C 0.6306(9) 0.2092(5) 0.2974(6) 0.050(3) Uani 1 1 d . . .
C15 C 0.7197(9) 0.1793(5) 0.2776(7) 0.056(3) Uani 1 1 d . . .
C16 C 0.7478(12) 0.1313(5) 0.3115(9) 0.078(4) Uani 1 1 d . . .
H16 H 0.7079 0.1170 0.3467 0.094 Uiso 1 1 calc R . .
C17 C 0.8352(14) 0.1055(6) 0.2920(11) 0.088 Uani 1 1 d . . .
H17 H 0.8552 0.0730 0.3157 0.106 Uiso 1 1 calc R . .
N7 N 0.8929(10) 0.1221(6) 0.2436(8) 0.087(4) Uani 1 1 d . . .
C19 C 0.8617(11) 0.1697(7) 0.2102(9) 0.082(5) Uani 1 1 d . . .
H19 H 0.9002 0.1838 0.1740 0.099 Uiso 1 1 calc R . .
C20 C -0.0338(10) 0.4260(4) 0.4733(7) 0.051(3) Uani 1 1 d . . .
C21 C -0.0998(10) 0.4476(5) 0.4981(7) 0.054(3) Uani 1 1 d . . .
C22 C -0.1807(10) 0.4750(4) 0.5316(8) 0.051(3) Uani 1 1 d . . .
C23 C -0.2651(11) 0.5034(5) 0.4880(9) 0.069 Uani 1 1 d . . .
H23 H -0.2703 0.5076 0.4334 0.082 Uiso 1 1 calc R . .
C24 C -0.3433(14) 0.5263(7) 0.5209(12) 0.096 Uani 1 1 d . . .
H24 H -0.4062 0.5428 0.4869 0.115 Uiso 1 1 calc R . .
N8 N -0.3363(11) 0.5269(4) 0.5987(10) 0.093(4) Uani 1 1 d . . .
C26 C -0.2480(11) 0.4991(5) 0.6449(9) 0.070(4) Uani 1 1 d . . .
H26 H -0.2406 0.4971 0.7000 0.084 Uiso 1 1 calc R . .
C27 C 0.4985(9) 0.3556(4) 0.5562(6) 0.046(3) Uani 1 1 d . . .
H27 H 0.5118 0.3434 0.5082 0.055 Uiso 1 1 calc R . .
C28 C 0.5662(9) 0.3927(4) 0.5948(6) 0.049 Uani 1 1 d . . .
H28 H 0.6266 0.4058 0.5751 0.059 Uiso 1 1 calc R . .
C29 C 0.5457(11) 0.4117(5) 0.6649(8) 0.064 Uani 1 1 d . . .
H29 H 0.5908 0.4387 0.6925 0.076 Uiso 1 1 calc R . .
C30 C 0.4640(10) 0.3920(4) 0.6919(6) 0.048(3) Uani 1 1 d . . .
H30 H 0.4502 0.4053 0.7391 0.057 Uiso 1 1 calc R . .
C31 C 0.3955(9) 0.3516(4) 0.6531(6) 0.041(2) Uani 1 1 d . . .
C32 C 0.3070(8) 0.3247(4) 0.6796(6) 0.039(2) Uani 1 1 d . . .
C33 C 0.2767(11) 0.3367(5) 0.7491(7) 0.056(3) Uani 1 1 d . . .
H33 H 0.3131 0.3640 0.7814 0.067 Uiso 1 1 calc R . .
C34 C 0.1950(11) 0.3093(5) 0.7701(7) 0.060(3) Uani 1 1 d . . .
H34 H 0.1770 0.3165 0.8188 0.071 Uiso 1 1 calc R . .
C35 C 0.1365(10) 0.2710(5) 0.7225(7) 0.057(3) Uani 1 1 d . . .
H35 H 0.0768 0.2529 0.7367 0.069 Uiso 1 1 calc R . .
C36 C 0.1683(10) 0.2598(5) 0.6531(6) 0.051 Uani 1 1 d . . .
H36 H 0.1307 0.2325 0.6215 0.061 Uiso 1 1 calc R . .
C37 C 0.0913(9) 0.2239(5) 0.4515(5) 0.051(3) Uani 1 1 d . . .
H37 H 0.0599 0.2570 0.4384 0.061 Uiso 1 1 calc R . .
C38 C 0.0249(10) 0.1793(5) 0.4307(7) 0.061 Uani 1 1 d . . .
H38 H -0.0494 0.1822 0.3979 0.073 Uiso 1 1 calc R . .
C39 C 0.0647(12) 0.1333(5) 0.4564(8) 0.073 Uani 1 1 d . . .
H39 H 0.0168 0.1041 0.4467 0.088 Uiso 1 1 calc R . .
C40 C 0.1774(10) 0.1284(5) 0.4976(7) 0.051(3) Uani 1 1 d . . .
H40 H 0.2084 0.0959 0.5150 0.061 Uiso 1 1 calc R . .
C41 C 0.2411(10) 0.1710(4) 0.5121(6) 0.046(3) Uani 1 1 d . . .
C42 C 0.3530(9) 0.1706(4) 0.5561(6) 0.037 Uani 1 1 d . . .
C43 C 0.4246(12) 0.1279(4) 0.5900(8) 0.062 Uani 1 1 d . . .
H43 H 0.3924 0.0946 0.5853 0.075 Uiso 1 1 calc R . .
C44 C 0.5353(11) 0.1333(6) 0.6280(8) 0.070 Uani 1 1 d . . .
H44 H 0.5797 0.1039 0.6466 0.084 Uiso 1 1 calc R . .
C45 C 0.5816(11) 0.1795(5) 0.6394(7) 0.057 Uani 1 1 d . . .
H45 H 0.6592 0.1820 0.6661 0.068 Uiso 1 1 calc R . .
C46 C 0.5244(8) 0.2231(4) 0.6151(5) 0.039(2) Uani 1 1 d . . .
H46 H 0.5615 0.2552 0.6257 0.047 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 C47 2.001(8) . ?
Ir1 C48 2.015(11) . ?
Ir1 N3 2.044(8) . ?
Ir1 N5 2.049(9) . ?
Ir1 N1 2.147(7) . ?
Ir1 N2 2.151(8) . ?
N1 C1 1.294(12) . ?
N1 C11 1.392(12) . ?
N2 C12 1.309(12) . ?
N2 C10 1.349(13) . ?
N3 C27 1.318(13) . ?
N3 C31 1.404(12) . ?
C47 C36 1.380(15) . ?
C47 C32 1.425(13) . ?
N5 C41 1.340(14) . ?
N5 C37 1.354(13) . ?
C48 C46 1.391(14) . ?
C48 C42 1.494(14) . ?
C18 C19 1.304(18) . ?
C18 C15 1.322(18) . ?
C18 H18 0.9500 . ?
C25 C26 1.363(17) . ?
C25 C22 1.397(17) . ?
C25 H25 0.9500 . ?
C1 C2 1.405(13) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(14) . ?
C2 C13 1.460(15) . ?
C3 C4 1.388(15) . ?
C3 H3 0.9500 . ?
C4 C11 1.392(13) . ?
C4 C5 1.423(14) . ?
C5 C6 1.316(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.454(14) . ?
C6 H6A 0.9500 . ?
C7 C12 1.376(14) . ?
C7 C8 1.398(15) . ?
C8 C9 1.356(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.430(14) . ?
C9 C20 1.432(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.422(15) . ?
C13 C14 1.171(15) . ?
C14 C15 1.446(17) . ?
C15 C16 1.395(19) . ?
C16 C17 1.37(2) . ?
C16 H16 0.9500 . ?
C17 N7 1.30(2) . ?
C17 H17 0.9500 . ?
N7 C19 1.39(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.150(16) . ?
C21 C22 1.453(17) . ?
C22 C23 1.346(16) . ?
C23 C24 1.37(2) . ?
C23 H23 0.9500 . ?
C24 N8 1.35(2) . ?
C24 H24 0.9500 . ?
N8 C26 1.384(19) . ?
C26 H26 0.9500 . ?
C27 C28 1.347(14) . ?
C27 H27 0.9500 . ?
C28 C29 1.403(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.307(16) . ?
C29 H29 0.9500 . ?
C30 C31 1.414(14) . ?
C30 H30 0.9500 . ?
C31 C32 1.455(15) . ?
C32 C33 1.394(15) . ?
C33 C34 1.347(17) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(18) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(15) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.415(16) . ?
C37 H37 0.9500 . ?
C38 C39 1.334(18) . ?
C38 H38 0.9500 . ?
C39 C40 1.392(17) . ?
C39 H39 0.9500 . ?
C40 C41 1.345(15) . ?
C40 H40 0.9500 . ?
C41 C42 1.393(15) . ?
C42 C43 1.452(16) . ?
C43 C44 1.359(17) . ?
C43 H43 0.9500 . ?
C44 C45 1.327(17) . ?
C44 H44 0.9500 . ?
C45 C46 1.351(15) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?

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
C47 Ir1 C48 92.5(4) . . ?
C47 Ir1 N3 82.2(4) . . ?
C48 Ir1 N3 94.6(3) . . ?
C47 Ir1 N5 92.6(3) . . ?
C48 Ir1 N5 80.5(4) . . ?
N3 Ir1 N5 172.8(3) . . ?
C47 Ir1 N1 172.5(3) . . ?
C48 Ir1 N1 94.5(3) . . ?
N3 Ir1 N1 94.6(3) . . ?
N5 Ir1 N1 91.1(3) . . ?
C47 Ir1 N2 96.6(3) . . ?
C48 Ir1 N2 170.5(3) . . ?
N3 Ir1 N2 89.5(3) . . ?
N5 Ir1 N2 96.1(3) . . ?
N1 Ir1 N2 76.6(3) . . ?
C1 N1 C11 119.5(8) . . ?
C1 N1 Ir1 128.2(7) . . ?
C11 N1 Ir1 112.2(6) . . ?
C12 N2 C10 119.6(9) . . ?
C12 N2 Ir1 116.6(7) . . ?
C10 N2 Ir1 123.8(6) . . ?
C27 N3 C31 119.0(9) . . ?
C27 N3 Ir1 128.0(7) . . ?
C31 N3 Ir1 113.0(7) . . ?
C36 C47 C32 114.6(9) . . ?
C36 C47 Ir1 131.0(8) . . ?
C32 C47 Ir1 114.3(7) . . ?
C41 N5 C37 119.8(10) . . ?
C41 N5 Ir1 117.6(7) . . ?
C37 N5 Ir1 122.3(8) . . ?
C46 C48 C42 120.2(10) . . ?
C46 C48 Ir1 129.1(8) . . ?
C42 C48 Ir1 110.6(7) . . ?
C19 C18 C15 125.5(18) . . ?
C19 C18 H18 117.3 . . ?
C15 C18 H18 117.3 . . ?
C26 C25 C22 121.7(13) . . ?
C26 C25 H25 119.2 . . ?
C22 C25 H25 119.2 . . ?
N1 C1 C2 122.1(9) . . ?
N1 C1 H1 119.0 . . ?
C2 C1 H1 119.0 . . ?
C3 C2 C1 119.3(10) . . ?
C3 C2 C13 121.8(9) . . ?
C1 C2 C13 118.8(9) . . ?
C2 C3 C4 119.4(9) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C11 118.2(10) . . ?
C3 C4 C5 122.7(9) . . ?
C11 C4 C5 119.1(10) . . ?
C6 C5 C4 120.5(10) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 122.3(11) . . ?
C5 C6 H6A 118.9 . . ?
C7 C6 H6A 118.9 . . ?
C12 C7 C8 117.3(10) . . ?
C12 C7 C6 117.6(10) . . ?
C8 C7 C6 125.2(11) . . ?
C9 C8 C7 121.3(10) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 117.2(11) . . ?
C8 C9 C20 124.1(10) . . ?
C10 C9 C20 118.6(10) . . ?
N2 C10 C9 120.9(10) . . ?
N2 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C4 C11 N1 121.4(10) . . ?
C4 C11 C12 120.1(10) . . ?
N1 C11 C12 118.6(9) . . ?
N2 C12 C7 123.6(10) . . ?
N2 C12 C11 116.0(9) . . ?
C7 C12 C11 120.4(9) . . ?
C14 C13 C2 178.3(11) . . ?
C13 C14 C15 176.7(12) . . ?
C18 C15 C16 116.1(14) . . ?
C18 C15 C14 123.6(14) . . ?
C16 C15 C14 120.3(13) . . ?
C17 C16 C15 117.5(17) . . ?
C17 C16 H16 121.2 . . ?
C15 C16 H16 121.2 . . ?
N7 C17 C16 124.9(17) . . ?
N7 C17 H17 117.5 . . ?
C16 C17 H17 117.5 . . ?
C17 N7 C19 116.0(14) . . ?
C18 C19 N7 120.0(17) . . ?
C18 C19 H19 120.0 . . ?
N7 C19 H19 120.0 . . ?
C21 C20 C9 179.3(14) . . ?
C20 C21 C22 178.3(14) . . ?
C23 C22 C25 116.3(12) . . ?
C23 C22 C21 122.8(12) . . ?
C25 C22 C21 120.8(11) . . ?
C22 C23 C24 121.1(14) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
N8 C24 C23 123.6(15) . . ?
N8 C24 H24 118.2 . . ?
C23 C24 H24 118.2 . . ?
C24 N8 C26 115.8(13) . . ?
C25 C26 N8 121.1(14) . . ?
C25 C26 H26 119.5 . . ?
N8 C26 H26 119.5 . . ?
N3 C27 C28 123.7(11) . . ?
N3 C27 H27 118.1 . . ?
C28 C27 H27 118.1 . . ?
C27 C28 C29 118.6(11) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C30 C29 C28 119.4(11) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 122.2(11) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 H30 118.9 . . ?
N3 C31 C30 117.0(10) . . ?
N3 C31 C32 115.8(9) . . ?
C30 C31 C32 127.2(9) . . ?
C33 C32 C47 122.4(10) . . ?
C33 C32 C31 123.1(10) . . ?
C47 C32 C31 114.6(8) . . ?
C34 C33 C32 119.3(12) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C33 C34 C35 121.7(11) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C34 C35 C36 117.8(12) . . ?
C34 C35 H35 121.1 . . ?
C36 C35 H35 121.1 . . ?
C47 C36 C35 124.1(11) . . ?
C47 C36 H36 118.0 . . ?
C35 C36 H36 118.0 . . ?
N5 C37 C38 117.7(12) . . ?
N5 C37 H37 121.1 . . ?
C38 C37 H37 121.1 . . ?
C39 C38 C37 121.2(12) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C40 119.3(11) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C41 C40 C39 118.2(12) . . ?
C41 C40 H40 120.9 . . ?
C39 C40 H40 120.9 . . ?
N5 C41 C40 123.3(11) . . ?
N5 C41 C42 113.7(10) . . ?
C40 C41 C42 122.8(11) . . ?
C41 C42 C43 129.8(11) . . ?
C41 C42 C48 117.6(10) . . ?
C43 C42 C48 112.6(10) . . ?
C44 C43 C42 123.2(12) . . ?
C44 C43 H43 118.4 . . ?
C42 C43 H43 118.4 . . ?
C45 C44 C43 120.1(12) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 123.6(12) . . ?
C44 C45 H45 118.2 . . ?
C46 C45 H45 118.2 . . ?
C45 C46 C48 120.0(11) . . ?
C45 C46 H46 120.0 . . ?
C48 C46 H46 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         3.173
_refine_diff_density_min         -4.642
_refine_diff_density_rms         0.168
####################################################################### 
# 
# 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_1-sr
_database_code_depnum_ccdc_archive 'CCDC 999601'
_audit_update_record             
;
2014-11-29 deposited with the CCDC.
2015-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H35 Ir N6 O6'
_chemical_formula_sum            'C57 H35 Ir N6 O6'
_chemical_formula_weight         1092.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   12.5702(2)
_cell_length_b                   25.9873(4)
_cell_length_c                   17.7066(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.355(2)
_cell_angle_gamma                90.00
_cell_volume                     5650.18(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9127
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      27.03

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2176
_exptl_absorpt_coefficient_mu    4.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3358
_exptl_absorpt_correction_T_max  0.4068
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22152
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.60
_diffrn_reflns_theta_max         65.01
_reflns_number_total             9588
_reflns_number_gt                8193
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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. 
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 0.500 0.000 717 163 ' '
2 0.037 0.000 0.500 717 163 ' '
_platon_squeeze_details          
;
;

_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)+(0.0000P)²+30.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9588
_refine_ls_number_parameters     620
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0620
_refine_ls_wR_factor_ref         0.1241
_refine_ls_wR_factor_gt          0.1217
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.166
_refine_ls_shift/su_max          0.000
_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 0.80623(3) 0.228443(13) 1.016860(19) 0.05827(11) Uani 1 1 d . . .
N1 N 0.7010(5) 0.1693(2) 0.9592(3) 0.0551(14) Uani 1 1 d . . .
N2 N 0.8608(5) 0.2201(2) 0.9099(3) 0.0573(15) Uani 1 1 d . . .
N4 N 0.7065(5) 0.2883(2) 0.9748(4) 0.0611(15) Uani 1 1 d . . .
C202 C 0.9056(6) 0.2870(3) 1.0568(4) 0.0601(19) Uani 1 1 d . . .
C203 C 0.7509(6) 0.2258(3) 1.1147(4) 0.064(2) Uani 1 1 d . . .
N6 N 0.9076(5) 0.1731(2) 1.0739(4) 0.0630(16) Uani 1 1 d . . .
N8 N 1.3950(9) 0.3678(5) 0.7222(8) 0.133(4) Uani 1 1 d . . .
N7 N 0.1645(7) -0.0249(4) 1.0717(7) 0.106(3) Uani 1 1 d . . .
C1 C 0.6237(6) 0.1440(3) 0.9834(4) 0.0635(19) Uani 1 1 d . . .
H1 H 0.6108 0.1521 1.0318 0.076 Uiso 1 1 calc R . .
C2 C 0.5594(6) 0.1052(3) 0.9397(5) 0.069(2) Uani 1 1 d . . .
C3 C 0.5778(7) 0.0941(3) 0.8672(5) 0.072(2) Uani 1 1 d . . .
H3 H 0.5342 0.0699 0.8362 0.086 Uiso 1 1 calc R . .
C4 C 0.6601(7) 0.1183(3) 0.8403(5) 0.069(2) Uani 1 1 d . . .
C5 C 0.6875(8) 0.1079(4) 0.7677(5) 0.084(3) Uani 1 1 d . . .
H5 H 0.6471 0.0836 0.7350 0.101 Uiso 1 1 calc R . .
C6 C 0.7693(8) 0.1319(4) 0.7452(5) 0.085(3) Uani 1 1 d . . .
H6 H 0.7860 0.1230 0.6982 0.102 Uiso 1 1 calc R . .
C7 C 0.8319(7) 0.1707(3) 0.7911(4) 0.067(2) Uani 1 1 d . . .
C8 C 0.9191(7) 0.1960(3) 0.7719(5) 0.074(2) Uani 1 1 d . . .
H8 H 0.9405 0.1876 0.7264 0.089 Uiso 1 1 calc R . .
C9 C 0.9743(6) 0.2334(4) 0.8190(5) 0.068(2) Uani 1 1 d . . .
C10 C 0.9426(6) 0.2443(3) 0.8892(4) 0.064(2) Uani 1 1 d . . .
H10 H 0.9805 0.2692 0.9220 0.077 Uiso 1 1 calc R . .
C11 C 0.8063(6) 0.1830(3) 0.8624(4) 0.0595(18) Uani 1 1 d . . .
C12 C 0.7201(6) 0.1567(3) 0.8875(4) 0.0596(18) Uani 1 1 d . . .
C13 C 0.3264(6) 0.0287(3) 1.0192(6) 0.076(2) Uani 1 1 d . . .
C14 C 0.2549(8) -0.0031(4) 0.9715(6) 0.102(3) Uani 1 1 d . . .
H14 H 0.2609 -0.0079 0.9205 0.122 Uiso 1 1 calc R . .
C15 C 0.1752(9) -0.0278(5) 0.9987(8) 0.115(4) Uani 1 1 d . . .
H15 H 0.1255 -0.0477 0.9644 0.139 Uiso 1 1 calc R . .
C16 C 0.2337(9) 0.0042(4) 1.1179(7) 0.101(3) Uani 1 1 d . . .
H16 H 0.2277 0.0068 1.1692 0.121 Uiso 1 1 calc R . .
C17 C 0.3162(8) 0.0316(4) 1.0947(7) 0.088(3) Uani 1 1 d . . .
H17 H 0.3641 0.0517 1.1301 0.106 Uiso 1 1 calc R . .
C18 C 1.2265(7) 0.3109(4) 0.7641(6) 0.085(3) Uani 1 1 d . . .
C19 C 1.2572(8) 0.3589(5) 0.7952(6) 0.102(3) Uani 1 1 d . . .
H19 H 1.2218 0.3731 0.8313 0.122 Uiso 1 1 calc R . .
C20 C 1.3395(10) 0.3858(5) 0.7729(8) 0.123(4) Uani 1 1 d . . .
H20 H 1.3575 0.4182 0.7943 0.147 Uiso 1 1 calc R . .
C21 C 1.3655(10) 0.3225(6) 0.6930(8) 0.125(4) Uani 1 1 d . . .
H21 H 1.4034 0.3086 0.6581 0.150 Uiso 1 1 calc R . .
C22 C 1.2820(8) 0.2940(5) 0.7108(7) 0.107(4) Uani 1 1 d . . .
H22 H 1.2632 0.2627 0.6861 0.128 Uiso 1 1 calc R . .
C23 C 0.6025(6) 0.2839(3) 0.9358(5) 0.071(2) Uani 1 1 d . . .
H23 H 0.5744 0.2512 0.9227 0.086 Uiso 1 1 calc R . .
C24 C 0.5371(8) 0.3255(5) 0.9148(6) 0.097(3) Uani 1 1 d . . .
H24 H 0.4654 0.3211 0.8883 0.116 Uiso 1 1 calc R . .
C25 C 0.5775(10) 0.3733(5) 0.9330(7) 0.113(4) Uani 1 1 d . . .
H25 H 0.5348 0.4021 0.9169 0.135 Uiso 1 1 calc R . .
C26 C 0.6803(10) 0.3789(4) 0.9749(7) 0.108(3) Uani 1 1 d . . .
H26 H 0.7068 0.4115 0.9903 0.130 Uiso 1 1 calc R . .
C27 C 0.7470(8) 0.3356(4) 0.9950(5) 0.077(2) Uani 1 1 d . . .
C28 C 0.8605(8) 0.3365(3) 1.0408(5) 0.077(2) Uani 1 1 d . . .
C29 C 0.9175(10) 0.3804(4) 1.0638(7) 0.103(3) Uani 1 1 d . . .
H29 H 0.8838 0.4123 1.0546 0.124 Uiso 1 1 calc R . .
C30 C 1.0245(11) 0.3772(5) 1.1004(7) 0.114(4) Uani 1 1 d . . .
H30 H 1.0643 0.4070 1.1155 0.137 Uiso 1 1 calc R . .
C31 C 1.0726(8) 0.3305(5) 1.1148(6) 0.096(3) Uani 1 1 d . . .
H31 H 1.1458 0.3285 1.1393 0.115 Uiso 1 1 calc R . .
C32 C 1.0142(7) 0.2862(4) 1.0937(5) 0.074(2) Uani 1 1 d . . .
H32 H 1.0489 0.2546 1.1045 0.089 Uiso 1 1 calc R . .
C33 C 0.6684(7) 0.2532(4) 1.1352(5) 0.087(3) Uani 1 1 d . . .
H33 H 0.6336 0.2788 1.1021 0.105 Uiso 1 1 calc R . .
C34 C 0.6338(9) 0.2437(5) 1.2062(7) 0.113(4) Uani 1 1 d . . .
H34 H 0.5772 0.2626 1.2189 0.135 Uiso 1 1 calc R . .
C35 C 0.6863(11) 0.2062(5) 1.2548(7) 0.116(4) Uani 1 1 d . . .
H35 H 0.6650 0.1998 1.3011 0.139 Uiso 1 1 calc R . .
C36 C 0.7681(11) 0.1782(5) 1.2370(6) 0.109(4) Uani 1 1 d . . .
H36 H 0.8020 0.1529 1.2710 0.131 Uiso 1 1 calc R . .
C37 C 0.8024(8) 0.1869(4) 1.1670(5) 0.080(3) Uani 1 1 d . . .
C38 C 0.8914(7) 0.1585(3) 1.1439(5) 0.074(2) Uani 1 1 d . . .
C39 C 0.9563(9) 0.1196(4) 1.1860(6) 0.093(3) Uani 1 1 d . . .
H39 H 0.9424 0.1085 1.2329 0.112 Uiso 1 1 calc R . .
C40 C 1.0374(9) 0.0984(4) 1.1591(7) 0.102(3) Uani 1 1 d . . .
H40 H 1.0802 0.0729 1.1874 0.123 Uiso 1 1 calc R . .
C41 C 1.0570(8) 0.1136(4) 1.0924(6) 0.092(3) Uani 1 1 d . . .
H41 H 1.1140 0.0993 1.0736 0.110 Uiso 1 1 calc R . .
C42 C 0.9915(7) 0.1512(4) 1.0510(6) 0.082(2) Uani 1 1 d . . .
H42 H 1.0069 0.1619 1.0043 0.098 Uiso 1 1 calc R . .
C43 C 0.1426(5) 0.0982(3) 0.8415(4) 0.092(3) Uani 1 1 d G . .
C44 C 0.1722(5) 0.1381(3) 0.8941(4) 0.100(4) Uani 1 1 d G . .
H44 H 0.1339 0.1435 0.9329 0.120 Uiso 1 1 calc R . .
C45 C 0.2592(6) 0.1699(3) 0.8887(5) 0.118(4) Uani 1 1 d G . .
C46 C 0.3165(5) 0.1618(4) 0.8308(6) 0.150(7) Uani 1 1 d G . .
H46 H 0.3746 0.1831 0.8272 0.180 Uiso 1 1 calc R . .
C47 C 0.2868(6) 0.1219(4) 0.7782(5) 0.133(6) Uani 1 1 d GD . .
C48 C 0.1999(7) 0.0901(3) 0.7836(4) 0.115(4) Uani 1 1 d G . .
H48 H 0.1800 0.0634 0.7484 0.138 Uiso 1 1 calc R . .
C49 C 0.0477(9) 0.0651(5) 0.8463(7) 0.096(3) Uani 1 1 d . . .
C51 C 0.3486(13) 0.1149(7) 0.7158(8) 0.163(6) Uani 1 1 d DU . .
C52 C 1.0638(7) 0.2610(4) 0.8010(5) 0.075(2) Uani 1 1 d . . .
C53 C 1.1379(7) 0.2835(4) 0.7847(5) 0.080(2) Uani 1 1 d . . .
C54 C 0.4777(7) 0.0792(3) 0.9702(5) 0.074(2) Uani 1 1 d . . .
C55 C 0.4095(7) 0.0564(3) 0.9932(6) 0.078(2) Uani 1 1 d . . .
O1 O -0.0008(6) 0.0796(3) 0.9012(5) 0.117(3) Uani 1 1 d . . .
H1A H -0.0506 0.0596 0.9033 0.176 Uiso 1 1 calc R . .
O2 O 0.0191(8) 0.0293(4) 0.8054(6) 0.153(4) Uani 1 1 d . . .
O5 O 0.4133(11) 0.1493(6) 0.7087(8) 0.219(6) Uani 1 1 d DU . .
O6 O 0.3187(11) 0.0785(6) 0.6745(7) 0.197(5) Uani 1 1 d U . .
O3 O 0.3716(10) 0.2369(5) 0.9438(8) 0.217(5) Uani 1 1 d U . .
H3A H 0.3842 0.2593 0.9771 0.326 Uiso 1 1 calc R . .
O4 O 0.2331(11) 0.2205(5) 0.9936(8) 0.197(5) Uani 1 1 d U . .
C50 C 0.2817(13) 0.2116(6) 0.9493(10) 0.134(5) Uani 1 1 d U . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C203 2.001(6) . ?
Ir1 C202 2.000(7) . ?
Ir1 N4 2.036(7) . ?
Ir1 N6 2.039(7) . ?
Ir1 N1 2.140(6) . ?
Ir1 N2 2.158(5) . ?
N1 C1 1.318(9) . ?
N1 C12 1.381(9) . ?
N2 C10 1.322(9) . ?
N2 C11 1.364(9) . ?
N4 C23 1.346(10) . ?
N4 C27 1.349(10) . ?
C202 C32 1.382(11) . ?
C202 C28 1.409(12) . ?
C203 C33 1.371(12) . ?
C203 C37 1.429(12) . ?
N6 C42 1.336(10) . ?
N6 C38 1.353(10) . ?
N8 C21 1.309(16) . ?
N8 C20 1.334(17) . ?
N7 C16 1.301(14) . ?
N7 C15 1.330(14) . ?
C1 C2 1.415(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.383(11) . ?
C2 C54 1.429(11) . ?
C3 C4 1.380(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.427(12) . ?
C4 C12 1.411(10) . ?
C5 C6 1.334(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.422(12) . ?
C6 H6 0.9300 . ?
C7 C11 1.403(10) . ?
C7 C8 1.382(11) . ?
C8 C9 1.369(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.414(10) . ?
C9 C52 1.425(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.431(10) . ?
C13 C17 1.373(13) . ?
C13 C14 1.371(12) . ?
C13 C55 1.423(11) . ?
C14 C15 1.362(13) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.390(13) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C22 1.361(14) . ?
C18 C19 1.385(14) . ?
C18 C53 1.433(12) . ?
C19 C20 1.374(15) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.376(15) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.361(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.354(15) . ?
C24 H24 0.9300 . ?
C25 C26 1.353(15) . ?
C25 H25 0.9300 . ?
C26 C27 1.403(13) . ?
C26 H26 0.9300 . ?
C27 C28 1.482(12) . ?
C28 C29 1.363(13) . ?
C29 C30 1.365(15) . ?
C29 H29 0.9300 . ?
C30 C31 1.354(15) . ?
C30 H30 0.9300 . ?
C31 C32 1.375(12) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.437(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.374(16) . ?
C34 H34 0.9300 . ?
C35 C36 1.350(16) . ?
C35 H35 0.9300 . ?
C36 C37 1.416(12) . ?
C36 H36 0.9300 . ?
C37 C38 1.471(13) . ?
C38 C39 1.408(13) . ?
C39 C40 1.332(14) . ?
C39 H39 0.9300 . ?
C40 C41 1.317(14) . ?
C40 H40 0.9300 . ?
C41 C42 1.383(12) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.3900 . ?
C43 C48 1.3900 . ?
C43 C49 1.487(12) . ?
C44 C45 1.3900 . ?
C44 H44 0.9300 . ?
C45 C46 1.3900 . ?
C45 C50 1.508(18) . ?
C46 C47 1.3900 . ?
C46 H46 0.9300 . ?
C47 C48 1.3900 . ?
C47 C51 1.492(9) . ?
C48 H48 0.9300 . ?
C49 O2 1.186(13) . ?
C49 O1 1.310(13) . ?
C51 O6 1.205(17) . ?
C51 O5 1.235(9) . ?
C52 C53 1.187(11) . ?
C54 C55 1.183(11) . ?
O1 H1A 0.8200 . ?
O3 C50 1.328(16) . ?
O3 H3A 0.8200 . ?
O4 C50 1.117(18) . ?

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
C203 Ir1 C202 91.5(3) . . ?
C203 Ir1 N4 92.4(3) . . ?
C202 Ir1 N4 80.6(3) . . ?
C203 Ir1 N6 81.0(3) . . ?
C202 Ir1 N6 94.9(3) . . ?
N4 Ir1 N6 171.9(2) . . ?
C203 Ir1 N1 95.5(3) . . ?
C202 Ir1 N1 172.4(3) . . ?
N4 Ir1 N1 96.0(2) . . ?
N6 Ir1 N1 89.2(2) . . ?
C203 Ir1 N2 172.1(3) . . ?
C202 Ir1 N2 95.4(3) . . ?
N4 Ir1 N2 92.4(2) . . ?
N6 Ir1 N2 94.7(2) . . ?
N1 Ir1 N2 77.8(2) . . ?
C1 N1 C12 117.8(6) . . ?
C1 N1 Ir1 128.7(5) . . ?
C12 N1 Ir1 113.4(5) . . ?
C10 N2 C11 118.8(6) . . ?
C10 N2 Ir1 127.4(5) . . ?
C11 N2 Ir1 113.6(5) . . ?
C23 N4 C27 118.9(8) . . ?
C23 N4 Ir1 125.2(6) . . ?
C27 N4 Ir1 115.5(6) . . ?
C32 C202 C28 115.1(7) . . ?
C32 C202 Ir1 129.3(6) . . ?
C28 C202 Ir1 115.4(6) . . ?
C33 C203 C37 117.3(7) . . ?
C33 C203 Ir1 129.4(7) . . ?
C37 C203 Ir1 113.1(6) . . ?
C42 N6 C38 116.2(8) . . ?
C42 N6 Ir1 126.9(6) . . ?
C38 N6 Ir1 116.8(6) . . ?
C21 N8 C20 115.9(12) . . ?
C16 N7 C15 116.8(9) . . ?
N1 C1 C2 123.5(7) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C54 121.9(8) . . ?
C3 C2 C1 117.9(7) . . ?
C54 C2 C1 120.2(8) . . ?
C2 C3 C4 120.7(8) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 124.6(8) . . ?
C3 C4 C12 117.6(8) . . ?
C5 C4 C12 117.8(8) . . ?
C6 C5 C4 122.0(9) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C7 121.9(9) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C11 C7 C8 117.2(8) . . ?
C11 C7 C6 118.1(8) . . ?
C8 C7 C6 124.6(8) . . ?
C9 C8 C7 121.0(8) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 118.3(7) . . ?
C8 C9 C52 122.9(8) . . ?
C10 C9 C52 118.8(8) . . ?
N2 C10 C9 122.2(8) . . ?
N2 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
N2 C11 C7 122.4(7) . . ?
N2 C11 C12 117.4(7) . . ?
C7 C11 C12 120.3(7) . . ?
N1 C12 C4 122.4(7) . . ?
N1 C12 C11 117.7(7) . . ?
C4 C12 C11 119.9(7) . . ?
C17 C13 C14 116.6(9) . . ?
C17 C13 C55 121.0(9) . . ?
C14 C13 C55 122.4(10) . . ?
C13 C14 C15 120.1(11) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
N7 C15 C14 123.5(11) . . ?
N7 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
N7 C16 C17 123.6(11) . . ?
N7 C16 H16 118.2 . . ?
C17 C16 H16 118.2 . . ?
C13 C17 C16 119.4(10) . . ?
C13 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C22 C18 C19 115.2(10) . . ?
C22 C18 C53 123.8(11) . . ?
C19 C18 C53 120.9(10) . . ?
C20 C19 C18 120.5(12) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 N8 123.3(14) . . ?
C19 C20 H20 118.3 . . ?
N8 C20 H20 118.3 . . ?
N8 C21 C22 124.0(13) . . ?
N8 C21 H21 118.0 . . ?
C22 C21 H21 118.0 . . ?
C18 C22 C21 121.0(12) . . ?
C18 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
N4 C23 C24 122.4(9) . . ?
N4 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C23 C24 C25 119.3(10) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 119.6(11) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C27 120.1(11) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
N4 C27 C26 119.5(9) . . ?
N4 C27 C28 115.1(8) . . ?
C26 C27 C28 125.4(9) . . ?
C29 C28 C202 122.7(10) . . ?
C29 C28 C27 124.0(10) . . ?
C202 C28 C27 113.2(8) . . ?
C28 C29 C30 119.5(11) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 120.0(10) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.5(10) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C202 C32 C31 122.1(9) . . ?
C202 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C203 C33 C34 122.0(11) . . ?
C203 C33 H33 119.0 . . ?
C34 C33 H33 119.0 . . ?
C35 C34 C33 118.4(11) . . ?
C35 C34 H34 120.8 . . ?
C33 C34 H34 120.8 . . ?
C36 C35 C34 121.6(11) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C37 120.5(12) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C38 123.7(10) . . ?
C36 C37 C203 120.1(10) . . ?
C38 C37 C203 116.2(7) . . ?
N6 C38 C39 120.2(9) . . ?
N6 C38 C37 112.7(8) . . ?
C39 C38 C37 127.1(9) . . ?
C40 C39 C38 120.5(10) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 120.1(11) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 118.9(11) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 H41 120.6 . . ?
N6 C42 C41 124.0(9) . . ?
N6 C42 H42 118.0 . . ?
C41 C42 H42 118.0 . . ?
C44 C43 C48 120.0 . . ?
C44 C43 C49 119.8(7) . . ?
C48 C43 C49 120.2(7) . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 C50 125.8(9) . . ?
C44 C45 C50 114.2(9) . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 C51 121.3(10) . . ?
C46 C47 C51 118.7(10) . . ?
C47 C48 C43 120.0 . . ?
C47 C48 H48 120.0 . . ?
C43 C48 H48 120.0 . . ?
O2 C49 O1 123.4(12) . . ?
O2 C49 C43 124.1(12) . . ?
O1 C49 C43 112.5(10) . . ?
O6 C51 O5 129.3(14) . . ?
O6 C51 C47 113.7(13) . . ?
O5 C51 C47 116.4(14) . . ?
C53 C52 C9 178.7(11) . . ?
C52 C53 C18 179.2(11) . . ?
C55 C54 C2 177.6(11) . . ?
C54 C55 C13 178.7(11) . . ?
C49 O1 H1A 109.5 . . ?
C50 O3 H3A 109.5 . . ?
O4 C50 O3 123.5(19) . . ?
O4 C50 C45 126.9(16) . . ?
O3 C50 C45 109.6(15) . . ?

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
C203 Ir1 N1 C1 3.4(7) . . . . ?
C202 Ir1 N1 C1 -153(2) . . . . ?
N4 Ir1 N1 C1 -89.6(7) . . . . ?
N6 Ir1 N1 C1 84.3(7) . . . . ?
N2 Ir1 N1 C1 179.2(7) . . . . ?
C203 Ir1 N1 C12 -175.9(5) . . . . ?
C202 Ir1 N1 C12 28(2) . . . . ?
N4 Ir1 N1 C12 91.1(5) . . . . ?
N6 Ir1 N1 C12 -95.0(5) . . . . ?
N2 Ir1 N1 C12 -0.1(5) . . . . ?
C203 Ir1 N2 C10 -145(2) . . . . ?
C202 Ir1 N2 C10 6.7(7) . . . . ?
N4 Ir1 N2 C10 87.5(6) . . . . ?
N6 Ir1 N2 C10 -88.7(6) . . . . ?
N1 Ir1 N2 C10 -176.9(7) . . . . ?
C203 Ir1 N2 C11 31(2) . . . . ?
C202 Ir1 N2 C11 -177.6(5) . . . . ?
N4 Ir1 N2 C11 -96.8(5) . . . . ?
N6 Ir1 N2 C11 87.0(5) . . . . ?
N1 Ir1 N2 C11 -1.2(5) . . . . ?
C203 Ir1 N4 C23 -85.7(6) . . . . ?
C202 Ir1 N4 C23 -176.8(6) . . . . ?
N6 Ir1 N4 C23 -120.3(17) . . . . ?
N1 Ir1 N4 C23 10.1(6) . . . . ?
N2 Ir1 N4 C23 88.1(6) . . . . ?
C203 Ir1 N4 C27 87.8(6) . . . . ?
C202 Ir1 N4 C27 -3.4(6) . . . . ?
N6 Ir1 N4 C27 53.1(19) . . . . ?
N1 Ir1 N4 C27 -176.5(6) . . . . ?
N2 Ir1 N4 C27 -98.5(6) . . . . ?
C203 Ir1 C202 C32 94.8(8) . . . . ?
N4 Ir1 C202 C32 -173.1(7) . . . . ?
N6 Ir1 C202 C32 13.7(7) . . . . ?
N1 Ir1 C202 C32 -109(2) . . . . ?
N2 Ir1 C202 C32 -81.5(7) . . . . ?
C203 Ir1 C202 C28 -89.6(6) . . . . ?
N4 Ir1 C202 C28 2.6(6) . . . . ?
N6 Ir1 C202 C28 -170.7(6) . . . . ?
N1 Ir1 C202 C28 67(2) . . . . ?
N2 Ir1 C202 C28 94.1(6) . . . . ?
C202 Ir1 C203 C33 85.9(8) . . . . ?
N4 Ir1 C203 C33 5.2(8) . . . . ?
N6 Ir1 C203 C33 -179.4(8) . . . . ?
N1 Ir1 C203 C33 -91.0(8) . . . . ?
N2 Ir1 C203 C33 -122(2) . . . . ?
C202 Ir1 C203 C37 -98.6(6) . . . . ?
N4 Ir1 C203 C37 -179.2(6) . . . . ?
N6 Ir1 C203 C37 -3.9(5) . . . . ?
N1 Ir1 C203 C37 84.5(6) . . . . ?
N2 Ir1 C203 C37 53(2) . . . . ?
C203 Ir1 N6 C42 -174.0(7) . . . . ?
C202 Ir1 N6 C42 -83.2(7) . . . . ?
N4 Ir1 N6 C42 -138.9(16) . . . . ?
N1 Ir1 N6 C42 90.4(7) . . . . ?
N2 Ir1 N6 C42 12.6(7) . . . . ?
C203 Ir1 N6 C38 2.9(6) . . . . ?
C202 Ir1 N6 C38 93.7(6) . . . . ?
N4 Ir1 N6 C38 38.0(19) . . . . ?
N1 Ir1 N6 C38 -92.8(6) . . . . ?
N2 Ir1 N6 C38 -170.5(6) . . . . ?
C12 N1 C1 C2 -0.5(11) . . . . ?
Ir1 N1 C1 C2 -179.7(6) . . . . ?
N1 C1 C2 C3 -1.1(12) . . . . ?
N1 C1 C2 C54 179.4(7) . . . . ?
C54 C2 C3 C4 -177.4(8) . . . . ?
C1 C2 C3 C4 3.2(12) . . . . ?
C2 C3 C4 C5 177.6(8) . . . . ?
C2 C3 C4 C12 -3.5(12) . . . . ?
C3 C4 C5 C6 -178.7(9) . . . . ?
C12 C4 C5 C6 2.3(14) . . . . ?
C4 C5 C6 C7 -2.3(15) . . . . ?
C5 C6 C7 C11 0.9(14) . . . . ?
C5 C6 C7 C8 178.4(9) . . . . ?
C11 C7 C8 C9 -3.2(12) . . . . ?
C6 C7 C8 C9 179.2(8) . . . . ?
C7 C8 C9 C10 2.3(13) . . . . ?
C7 C8 C9 C52 -179.3(8) . . . . ?
C11 N2 C10 C9 1.0(11) . . . . ?
Ir1 N2 C10 C9 176.5(5) . . . . ?
C8 C9 C10 N2 -1.1(12) . . . . ?
C52 C9 C10 N2 -179.7(7) . . . . ?
C10 N2 C11 C7 -2.1(11) . . . . ?
Ir1 N2 C11 C7 -178.1(6) . . . . ?
C10 N2 C11 C12 178.4(7) . . . . ?
Ir1 N2 C11 C12 2.3(8) . . . . ?
C8 C7 C11 N2 3.1(12) . . . . ?
C6 C7 C11 N2 -179.2(7) . . . . ?
C8 C7 C11 C12 -177.3(7) . . . . ?
C6 C7 C11 C12 0.4(12) . . . . ?
C1 N1 C12 C4 0.1(11) . . . . ?
Ir1 N1 C12 C4 179.5(6) . . . . ?
C1 N1 C12 C11 -178.0(7) . . . . ?
Ir1 N1 C12 C11 1.4(8) . . . . ?
C3 C4 C12 N1 1.9(12) . . . . ?
C5 C4 C12 N1 -179.1(7) . . . . ?
C3 C4 C12 C11 179.9(7) . . . . ?
C5 C4 C12 C11 -1.0(12) . . . . ?
N2 C11 C12 N1 -2.5(10) . . . . ?
C7 C11 C12 N1 177.9(7) . . . . ?
N2 C11 C12 C4 179.3(7) . . . . ?
C7 C11 C12 C4 -0.2(11) . . . . ?
C17 C13 C14 C15 3.5(15) . . . . ?
C55 C13 C14 C15 -178.4(10) . . . . ?
C16 N7 C15 C14 1.5(18) . . . . ?
C13 C14 C15 N7 -3.3(19) . . . . ?
C15 N7 C16 C17 -0.1(17) . . . . ?
C14 C13 C17 C16 -2.2(14) . . . . ?
C55 C13 C17 C16 179.7(9) . . . . ?
N7 C16 C17 C13 0.5(16) . . . . ?
C22 C18 C19 C20 -1.0(15) . . . . ?
C53 C18 C19 C20 -177.6(10) . . . . ?
C18 C19 C20 N8 -0.9(19) . . . . ?
C21 N8 C20 C19 1(2) . . . . ?
C20 N8 C21 C22 1(2) . . . . ?
C19 C18 C22 C21 2.8(16) . . . . ?
C53 C18 C22 C21 179.3(10) . . . . ?
N8 C21 C22 C18 -3(2) . . . . ?
C27 N4 C23 C24 1.1(12) . . . . ?
Ir1 N4 C23 C24 174.3(7) . . . . ?
N4 C23 C24 C25 0.5(16) . . . . ?
C23 C24 C25 C26 -3.1(19) . . . . ?
C24 C25 C26 C27 4.1(19) . . . . ?
C23 N4 C27 C26 -0.1(12) . . . . ?
Ir1 N4 C27 C26 -174.0(7) . . . . ?
C23 N4 C27 C28 177.4(7) . . . . ?
Ir1 N4 C27 C28 3.5(9) . . . . ?
C25 C26 C27 N4 -2.4(16) . . . . ?
C25 C26 C27 C28 -179.7(10) . . . . ?
C32 C202 C28 C29 -3.6(13) . . . . ?
Ir1 C202 C28 C29 -179.8(8) . . . . ?
C32 C202 C28 C27 174.8(7) . . . . ?
Ir1 C202 C28 C27 -1.5(9) . . . . ?
N4 C27 C28 C29 177.0(9) . . . . ?
C26 C27 C28 C29 -5.7(15) . . . . ?
N4 C27 C28 C202 -1.4(10) . . . . ?
C26 C27 C28 C202 176.0(9) . . . . ?
C202 C28 C29 C30 3.4(16) . . . . ?
C27 C28 C29 C30 -174.8(10) . . . . ?
C28 C29 C30 C31 -1.1(18) . . . . ?
C29 C30 C31 C32 -0.8(18) . . . . ?
C28 C202 C32 C31 1.6(12) . . . . ?
Ir1 C202 C32 C31 177.2(7) . . . . ?
C30 C31 C32 C202 0.5(16) . . . . ?
C37 C203 C33 C34 -0.1(12) . . . . ?
Ir1 C203 C33 C34 175.3(7) . . . . ?
C203 C33 C34 C35 0.5(15) . . . . ?
C33 C34 C35 C36 -0.5(18) . . . . ?
C34 C35 C36 C37 0.1(19) . . . . ?
C35 C36 C37 C38 179.4(10) . . . . ?
C35 C36 C37 C203 0.3(16) . . . . ?
C33 C203 C37 C36 -0.3(12) . . . . ?
Ir1 C203 C37 C36 -176.4(7) . . . . ?
C33 C203 C37 C38 -179.4(7) . . . . ?
Ir1 C203 C37 C38 4.5(9) . . . . ?
C42 N6 C38 C39 -4.4(12) . . . . ?
Ir1 N6 C38 C39 178.4(6) . . . . ?
C42 N6 C38 C37 176.0(7) . . . . ?
Ir1 N6 C38 C37 -1.2(9) . . . . ?
C36 C37 C38 N6 178.8(8) . . . . ?
C203 C37 C38 N6 -2.1(10) . . . . ?
C36 C37 C38 C39 -0.8(15) . . . . ?
C203 C37 C38 C39 178.3(8) . . . . ?
N6 C38 C39 C40 3.2(14) . . . . ?
C37 C38 C39 C40 -177.3(9) . . . . ?
C38 C39 C40 C41 -0.5(17) . . . . ?
C39 C40 C41 C42 -0.7(17) . . . . ?
C38 N6 C42 C41 3.3(13) . . . . ?
Ir1 N6 C42 C41 -179.8(7) . . . . ?
C40 C41 C42 N6 -0.8(16) . . . . ?
C48 C43 C44 C45 0.0 . . . . ?
C49 C43 C44 C45 -178.4(7) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C43 C44 C45 C50 179.8(8) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C50 C45 C46 C47 -179.7(10) . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C45 C46 C47 C51 178.9(9) . . . . ?
C46 C47 C48 C43 0.0 . . . . ?
C51 C47 C48 C43 -178.9(10) . . . . ?
C44 C43 C48 C47 0.0 . . . . ?
C49 C43 C48 C47 178.4(7) . . . . ?
C44 C43 C49 O2 -177.5(11) . . . . ?
C48 C43 C49 O2 4.1(15) . . . . ?
C44 C43 C49 O1 2.0(12) . . . . ?
C48 C43 C49 O1 -176.4(7) . . . . ?
C48 C47 C51 O6 -3(2) . . . . ?
C46 C47 C51 O6 178.2(13) . . . . ?
C48 C47 C51 O5 169.5(13) . . . . ?
C46 C47 C51 O5 -9(2) . . . . ?
C8 C9 C52 C53 9(50) . . . . ?
C10 C9 C52 C53 -172(100) . . . . ?
C9 C52 C53 C18 56(100) . . . . ?
C22 C18 C53 C52 -83(100) . . . . ?
C19 C18 C53 C52 93(100) . . . . ?
C3 C2 C54 C55 7(24) . . . . ?
C1 C2 C54 C55 -174(100) . . . . ?
C2 C54 C55 C13 -25(63) . . . . ?
C17 C13 C55 C54 -173(100) . . . . ?
C14 C13 C55 C54 9(47) . . . . ?
C46 C45 C50 O4 175.3(16) . . . . ?
C44 C45 C50 O4 -4(2) . . . . ?
C46 C45 C50 O3 -5.8(16) . . . . ?
C44 C45 C50 O3 174.4(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        65.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.901
_refine_diff_density_min         -1.425
_refine_diff_density_rms         0.100
