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

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

data_x
_audit_block_doi                 10.5517/cc1k93wv
_database_code_depnum_ccdc_archive 'CCDC 1438737'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C5PY01955A 2016
_audit_update_record             
;
2016-02-29 deposited with the CCDC.
2016-03-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H45 Ir N6'
_chemical_formula_weight         1150.31

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'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   'P a -3'

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

_cell_length_a                   22.825(3)
_cell_length_b                   22.825(3)
_cell_length_c                   22.825(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     11891(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4593
_cell_measurement_theta_min      1.55
_cell_measurement_theta_max      27.56

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4624
_exptl_absorpt_coefficient_mu    2.290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6095
_exptl_absorpt_correction_T_max  0.6833
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            173778
_diffrn_reflns_av_R_equivalents  0.1160
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         27.56
_reflns_number_total             4585
_reflns_number_gt                3186
_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    SHELXP-97
_computing_publication_material  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. 
;

_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)+(0.1150P)²+56.8914P] 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         4585
_refine_ls_number_parameters     229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.2211
_refine_ls_wR_factor_gt          0.1938
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.132
_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 0.105264(11) 0.105264(11) 0.105264(11) 0.0339(2) Uani 1 3 d S . .
N1 N 0.1407(3) 0.0387(3) 0.0498(3) 0.0412(13) Uani 1 1 d . . .
C11 C 0.1780(3) 0.1452(3) 0.0756(3) 0.0368(15) Uani 1 1 d . . .
C6 C 0.2129(3) 0.1120(3) 0.0379(3) 0.0418(16) Uani 1 1 d . . .
N2 N 0.2751(3) 0.2753(3) 0.0954(3) 0.0521(17) Uani 1 1 d . . .
C5 C 0.1166(4) -0.0135(3) 0.0394(4) 0.0501(19) Uani 1 1 d . . .
H5 H 0.0829 -0.0240 0.0598 0.060 Uiso 1 1 calc R . .
C1 C 0.1900(3) 0.0539(3) 0.0221(3) 0.0433(16) Uani 1 1 d . . .
C9 C 0.2547(4) 0.2198(3) 0.0752(3) 0.0475(18) Uani 1 1 d . . .
C21 C 0.2051(6) 0.4418(5) 0.0907(5) 0.086(3) Uani 1 1 d . . .
H21 H 0.1907 0.4799 0.0900 0.103 Uiso 1 1 calc R . .
C13 C 0.3279(4) 0.2845(4) 0.1263(4) 0.052(2) Uani 1 1 d . . .
C23 C 0.1922(4) 0.3410(4) 0.0662(4) 0.064(2) Uani 1 1 d . . .
H23 H 0.1697 0.3115 0.0494 0.077 Uiso 1 1 calc R . .
C8 C 0.2897(4) 0.1854(4) 0.0384(4) 0.062(2) Uani 1 1 d . . .
H8 H 0.3268 0.1982 0.0271 0.074 Uiso 1 1 calc R . .
C18 C 0.3323(4) 0.3448(4) 0.1389(4) 0.053(2) Uani 1 1 d . . .
C24 C 0.2457(4) 0.3285(3) 0.0914(4) 0.0484(18) Uani 1 1 d . . .
C4 C 0.1396(4) -0.0524(4) -0.0002(4) 0.060(2) Uani 1 1 d . . .
H4 H 0.1223 -0.0889 -0.0060 0.073 Uiso 1 1 calc R . .
C19 C 0.2800(4) 0.3717(4) 0.1176(4) 0.052(2) Uani 1 1 d . . .
C16 C 0.4232(5) 0.3253(6) 0.1874(5) 0.079(3) Uani 1 1 d . . .
H16 H 0.4565 0.3385 0.2068 0.095 Uiso 1 1 calc R . .
C22 C 0.1729(5) 0.3982(4) 0.0662(5) 0.072(3) Uani 1 1 d . . .
H22 H 0.1370 0.4071 0.0492 0.086 Uiso 1 1 calc R . .
C7 C 0.2682(4) 0.1325(4) 0.0191(4) 0.062(2) Uani 1 1 d . . .
H7 H 0.2904 0.1098 -0.0065 0.074 Uiso 1 1 calc R . .
C17 C 0.3823(5) 0.3639(5) 0.1700(5) 0.073(3) Uani 1 1 d . . .
H17 H 0.3869 0.4035 0.1784 0.087 Uiso 1 1 calc R . .
C2 C 0.2144(4) 0.0162(4) -0.0195(4) 0.056(2) Uani 1 1 d . . .
H2 H 0.2483 0.0270 -0.0394 0.067 Uiso 1 1 calc R . .
C10 C 0.1999(3) 0.2005(3) 0.0934(3) 0.0412(16) Uani 1 1 d . . .
H10 H 0.1773 0.2242 0.1176 0.049 Uiso 1 1 calc R . .
C20 C 0.2600(5) 0.4307(4) 0.1171(4) 0.064(3) Uani 1 1 d . . .
H20 H 0.2821 0.4607 0.1335 0.077 Uiso 1 1 calc R . .
C3 C 0.1884(5) -0.0365(4) -0.0308(4) 0.064(2) Uani 1 1 d . . .
H3 H 0.2039 -0.0614 -0.0592 0.077 Uiso 1 1 calc R . .
C15 C 0.4160(5) 0.2638(6) 0.1763(5) 0.081(3) Uani 1 1 d . . .
H15 H 0.4437 0.2374 0.1904 0.097 Uiso 1 1 calc R . .
C14 C 0.3688(4) 0.2436(4) 0.1452(4) 0.062(2) Uani 1 1 d . . .
H14 H 0.3643 0.2040 0.1370 0.075 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 C11 2.011(7) 5 ?
Ir1 C11 2.011(7) . ?
Ir1 C11 2.011(7) 9 ?
Ir1 N1 2.136(6) 5 ?
Ir1 N1 2.136(6) . ?
Ir1 N1 2.136(6) 9 ?
N1 C1 1.337(10) . ?
N1 C5 1.335(10) . ?
C11 C6 1.396(10) . ?
C11 C10 1.417(10) . ?
C6 C7 1.413(11) . ?
C6 C1 1.471(10) . ?
N2 C24 1.390(11) . ?
N2 C13 1.411(11) . ?
N2 C9 1.426(10) . ?
C5 C4 1.371(12) . ?
C5 H5 0.9300 . ?
C1 C2 1.395(11) . ?
C9 C10 1.389(11) . ?
C9 C8 1.401(12) . ?
C21 C22 1.357(16) . ?
C21 C20 1.414(17) . ?
C21 H21 0.9300 . ?
C13 C14 1.389(13) . ?
C13 C18 1.408(12) . ?
C23 C24 1.381(12) . ?
C23 C22 1.377(13) . ?
C23 H23 0.9300 . ?
C8 C7 1.377(12) . ?
C8 H8 0.9300 . ?
C18 C17 1.412(13) . ?
C18 C19 1.427(13) . ?
C24 C19 1.393(12) . ?
C4 C3 1.365(13) . ?
C4 H4 0.9300 . ?
C19 C20 1.422(13) . ?
C16 C17 1.344(16) . ?
C16 C15 1.435(17) . ?
C16 H16 0.9300 . ?
C22 H22 0.9300 . ?
C7 H7 0.9300 . ?
C17 H17 0.9300 . ?
C2 C3 1.368(12) . ?
C2 H2 0.9300 . ?
C10 H10 0.9300 . ?
C20 H20 0.9300 . ?
C3 H3 0.9300 . ?
C15 C14 1.371(15) . ?
C15 H15 0.9300 . ?
C14 H14 0.9300 . ?

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
C11 Ir1 C11 93.2(3) 5 . ?
C11 Ir1 C11 93.2(3) 5 9 ?
C11 Ir1 C11 93.2(3) . 9 ?
C11 Ir1 N1 79.1(3) 5 5 ?
C11 Ir1 N1 94.5(2) . 5 ?
C11 Ir1 N1 169.4(3) 9 5 ?
C11 Ir1 N1 169.4(3) 5 . ?
C11 Ir1 N1 79.1(3) . . ?
C11 Ir1 N1 94.5(2) 9 . ?
N1 Ir1 N1 94.1(2) 5 . ?
C11 Ir1 N1 94.5(2) 5 9 ?
C11 Ir1 N1 169.4(3) . 9 ?
C11 Ir1 N1 79.1(3) 9 9 ?
N1 Ir1 N1 94.1(2) 5 9 ?
N1 Ir1 N1 94.1(2) . 9 ?
C1 N1 C5 119.6(7) . . ?
C1 N1 Ir1 114.5(5) . . ?
C5 N1 Ir1 125.8(6) . . ?
C6 C11 C10 117.3(7) . . ?
C6 C11 Ir1 115.6(5) . . ?
C10 C11 Ir1 126.8(5) . . ?
C11 C6 C7 121.2(7) . . ?
C11 C6 C1 116.0(7) . . ?
C7 C6 C1 122.7(7) . . ?
C24 N2 C13 108.3(7) . . ?
C24 N2 C9 126.7(7) . . ?
C13 N2 C9 124.9(7) . . ?
N1 C5 C4 122.5(8) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
N1 C1 C2 119.9(7) . . ?
N1 C1 C6 114.6(6) . . ?
C2 C1 C6 125.5(7) . . ?
C10 C9 C8 121.1(7) . . ?
C10 C9 N2 118.6(7) . . ?
C8 C9 N2 120.3(7) . . ?
C22 C21 C20 121.6(11) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C14 C13 C18 123.0(8) . . ?
C14 C13 N2 129.0(8) . . ?
C18 C13 N2 108.0(8) . . ?
C24 C23 C22 118.6(9) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C7 C8 C9 118.7(8) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
C13 C18 C17 117.5(9) . . ?
C13 C18 C19 106.9(7) . . ?
C17 C18 C19 135.5(9) . . ?
C23 C24 C19 122.0(8) . . ?
C23 C24 N2 129.3(8) . . ?
C19 C24 N2 108.6(8) . . ?
C5 C4 C3 118.6(8) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C24 C19 C20 119.0(9) . . ?
C24 C19 C18 108.1(8) . . ?
C20 C19 C18 132.8(9) . . ?
C17 C16 C15 120.6(10) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C21 C22 C23 121.4(11) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C8 C7 C6 120.8(8) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C16 C17 C18 120.5(11) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C3 C2 C1 119.9(8) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C9 C10 C11 121.0(7) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C19 C20 C21 117.3(9) . . ?
C19 C20 H20 121.3 . . ?
C21 C20 H20 121.3 . . ?
C2 C3 C4 119.4(8) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C14 C15 C16 120.6(11) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C14 C13 117.7(10) . . ?
C15 C14 H14 121.2 . . ?
C13 C14 H14 121.2 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         3.166
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.224


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
1 0.000 0.000 0.500 636.6 161.1
2 0.000 0.500 0.000 636.7 161.2
3 0.500 0.500 0.500 636.7 163.1
4 0.500 0.000 1.000 636.6 161.1
_platon_squeeze_details          
; ?
;
