# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_cu_220401_zh302538_cn_zcs_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2184737'
loop_
_audit_author_name
_audit_author_address
'Chengcheng Wu'
;Tsinghua University
China
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-08-31 downloaded from the CCDC.
;
_audit_creation_date             2022-04-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H44 Ir N8'
_chemical_formula_sum            'C42 H44 Ir N8'
_chemical_formula_weight         853.05
_chemical_melting_point          ?
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'
Ir Ir -4.7710 6.5667 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   39.8610(10)
_cell_length_b                   8.2312(2)
_cell_length_c                   26.7139(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.772(2)
_cell_angle_gamma                90
_cell_volume                     8580.6(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    193.15
_cell_measurement_theta_max      26.375
_cell_measurement_theta_min      3.064
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.302
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5671
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3432
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0809
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            50110
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.409
_diffrn_reflns_theta_min         2.264
_diffrn_ambient_temperature      193.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD Area Detetor'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6709
_reflns_number_total             7850
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         4.508
_refine_diff_density_min         -1.698
_refine_diff_density_rms         0.213
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         7850
_refine_ls_number_restraints     324
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0581
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0789P)²+167.8220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1467
_refine_ls_wR_factor_ref         0.1573
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 1.7A
Uanis(C53) = Uanis(C034) = Uanis(C030) = Uanis(C02S)
Uanis(C017) = Uanis(C014) = Uanis(C02N) = Uanis(C02K) = Uanis(C022) =
Uanis(C02L) = Uanis(C020)
Uanis(C02U) = Uanis(C029) = Uanis(C01A) = Uanis(C01E) = Uanis(C01L) =
Uanis(C00T) = Uanis(C00I) = Uanis(C019)
Uanis(N00G) = Uanis(C01N) = Uanis(N00C) = Uanis(C01W) = Uanis(C02I)
Uanis(C27) = Uanis(C01I) = Uanis(N008) = Uanis(C01D) = Uanis(N00S)
Uanis(C01Q) = Uanis(C02O) = Uanis(C01Y) = Uanis(C20)
3.a Secondary CH2 refined with riding coordinates:
 C017(H01A,H01C), C01Q(H01D,H01E), C01Y(H01F,H01G), C02O(H02E,H02F), C02S(H02G,
 H02H), C030(H03A,H03B), C034(H03C,H03D)
3.b Aromatic/amide H refined with riding coordinates:
 C01B(H01B), C01K(H01K), C02B(H02B), N00Q(H00Q), C01U(H01U), C02R(H02R),
 C01R(H01R), C01L(H01L), C019(H019), C01I(H01I), C01W(H01W), C27(H27),
 C02I(H02I), C02K(H02K), C020(H020), C02L(H02L), C022(H022), C02N(H02N)
3.c Fitted hexagon refined as free rotating group:
 C01S(C012,C01B,C01K,C02B,N00Q), C00V(C00P,C016,C01U,C02R,C01R), C00I(C00T,
 C01L,C01E,C01A,C019), C02K(C014,C020,C02L,C022,C02N)
3.d Idealised Me refined as rotating group:
 C029(H02A,H02C,H02D), C02U(H02J,H02M,H02O), C53(H53A,H53B,H53C), C20(H20A,
 H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.15671(2) 0.33263(4) 0.39778(2) 0.02784(10) Uani 1 1 d . . . . .
N005 N 0.12548(17) 0.3106(8) 0.2766(3) 0.0347(13) Uani 1 1 d . U . . .
N007 N 0.09479(16) 0.2146(8) 0.3288(3) 0.0336(13) Uani 1 1 d . U . . .
N008 N 0.20147(18) 0.0901(8) 0.4579(3) 0.0380(7) Uani 1 1 d . U . . .
N00C N 0.1566(2) 0.5966(9) 0.4719(3) 0.0436(8) Uani 1 1 d . U . . .
N00D N 0.22138(16) 0.4843(9) 0.3628(3) 0.0382(16) Uani 1 1 d . U . . .
N00G N 0.1196(2) 0.6769(8) 0.4066(3) 0.0436(8) Uani 1 1 d . U . . .
N00S N 0.18389(18) -0.0327(8) 0.3862(3) 0.0380(7) Uani 1 1 d . U . . .
C01S C 0.07829(12) 0.1847(7) 0.28270(13) 0.0362(16) Uani 1 1 d G U . . .
C012 C 0.09666(11) 0.2443(7) 0.24767(18) 0.0388(16) Uani 1 1 d G U . . .
C01B C 0.08393(13) 0.2253(8) 0.19555(17) 0.0451(18) Uani 1 1 d G U . . .
H01B H 0.096488 0.266031 0.171611 0.054 Uiso 1 1 calc R U . . .
C01K C 0.05282(14) 0.1469(8) 0.17847(14) 0.049(2) Uani 1 1 d G U . . .
H01K H 0.044121 0.133928 0.142844 0.059 Uiso 1 1 calc R U . . .
C02B C 0.03445(11) 0.0873(8) 0.21350(19) 0.054(2) Uani 1 1 d G U . . .
H02B H 0.013187 0.033702 0.201817 0.064 Uiso 1 1 calc R U . . .
N00Q N 0.04718(11) 0.1063(7) 0.26562(17) 0.0440(16) Uani 1 1 d G U . . .
H00Q H 0.035545 0.068577 0.287794 0.053 Uiso 1 1 calc R U . . .
C00R C 0.1252(2) 0.2932(9) 0.3273(3) 0.0331(15) Uani 1 1 d . U . . .
C00U C 0.1979(2) 0.4300(9) 0.3739(3) 0.0352(17) Uani 1 1 d . U . . .
C00V C 0.20304(14) 0.2187(5) 0.49226(18) 0.0343(15) Uani 1 1 d G U . . .
C00P C 0.18263(13) 0.3479(6) 0.47077(14) 0.0344(16) Uani 1 1 d G U . . .
C016 C 0.17958(13) 0.4849(5) 0.49993(19) 0.0371(16) Uani 1 1 d G U . . .
C01U C 0.19694(15) 0.4927(6) 0.55058(19) 0.0446(18) Uani 1 1 d G U . . .
H01U H 0.194848 0.586312 0.570512 0.054 Uiso 1 1 calc R U . . .
C02R C 0.21735(15) 0.3635(7) 0.57208(15) 0.050(2) Uani 1 1 d G U . . .
H02R H 0.229215 0.368824 0.606698 0.060 Uiso 1 1 calc R U . . .
C01R C 0.22041(13) 0.2265(6) 0.54292(19) 0.0435(18) Uani 1 1 d G U . . .
H01R H 0.234358 0.138184 0.557607 0.052 Uiso 1 1 calc R U . . .
C017 C 0.1522(3) 0.3860(13) 0.2545(4) 0.0543(8) Uani 1 1 d . U . . .
H01A H 0.160143 0.306378 0.231642 0.065 Uiso 1 1 calc R U . . .
H01C H 0.171913 0.412184 0.282342 0.065 Uiso 1 1 calc R U . . .
C00I C 0.11275(11) 0.2290(7) 0.41936(19) 0.0402(6) Uani 1 1 d G U . . .
C00T C 0.08780(13) 0.1825(7) 0.37750(15) 0.0402(6) Uani 1 1 d G U . . .
C01L C 0.05737(12) 0.1134(7) 0.38490(16) 0.0402(6) Uani 1 1 d G U . . .
H01L H 0.040318 0.081663 0.356294 0.048 Uiso 1 1 calc R U . . .
C01E C 0.05189(11) 0.0908(7) 0.43417(19) 0.0402(6) Uani 1 1 d G U . . .
C01A C 0.07684(13) 0.1372(7) 0.47603(15) 0.0402(6) Uani 1 1 d G U . . .
C019 C 0.10727(12) 0.2063(7) 0.46863(16) 0.0402(6) Uani 1 1 d G U . . .
H019 H 0.124321 0.238100 0.497239 0.048 Uiso 1 1 calc R U . . .
C01D C 0.1816(2) 0.1099(10) 0.4099(3) 0.0380(7) Uani 1 1 d . U . . .
C01I C 0.2157(2) -0.0636(10) 0.4629(3) 0.0380(7) Uani 1 1 d . U . . .
H01I H 0.230347 -0.107175 0.492413 0.046 Uiso 1 1 calc R U . . .
C01N C 0.1418(2) 0.5543(10) 0.4227(4) 0.0436(8) Uani 1 1 d . U . . .
C01Q C 0.1681(3) -0.0709(14) 0.3332(4) 0.0594(12) Uani 1 1 d . U . . .
H01D H 0.145558 -0.016465 0.324191 0.071 Uiso 1 1 calc R U . . .
H01E H 0.164222 -0.189548 0.329879 0.071 Uiso 1 1 calc R U . . .
C01W C 0.1435(2) 0.7424(10) 0.4854(4) 0.0436(8) Uani 1 1 d . U . . .
H01W H 0.149532 0.796515 0.517420 0.052 Uiso 1 1 calc R U . . .
C01Y C 0.2223(3) -0.1136(14) 0.3000(4) 0.0594(12) Uani 1 1 d . U . . .
H01F H 0.216168 -0.230119 0.295860 0.071 Uiso 1 1 calc R U . . .
H01G H 0.236221 -0.098868 0.334844 0.071 Uiso 1 1 calc R U . . .
C029 C 0.0716(2) 0.1128(11) 0.5298(3) 0.0402(6) Uani 1 1 d . U . . .
H02A H 0.050755 0.169408 0.534073 0.060 Uiso 1 1 calc R U . . .
H02C H 0.091341 0.156589 0.554062 0.060 Uiso 1 1 calc R U . . .
H02D H 0.069353 -0.003498 0.536231 0.060 Uiso 1 1 calc R U . . .
C27 C 0.2050(2) -0.1386(10) 0.4185(3) 0.0380(7) Uani 1 1 d . U . . .
H27 H 0.210756 -0.245952 0.410315 0.046 Uiso 1 1 calc R U . . .
C02I C 0.1210(2) 0.7911(11) 0.4452(4) 0.0436(8) Uani 1 1 d . U . . .
H02I H 0.107825 0.888130 0.442959 0.052 Uiso 1 1 calc R U . . .
C02K C 0.11265(16) 0.6289(8) 0.2314(2) 0.0543(8) Uani 1 1 d G U . . .
H02K H 0.099269 0.591583 0.254694 0.065 Uiso 1 1 calc R U . . .
C014 C 0.14094(17) 0.5400(7) 0.2242(2) 0.0543(8) Uani 1 1 d G U . . .
C020 C 0.16052(15) 0.5945(8) 0.1901(3) 0.0543(8) Uani 1 1 d G U . . .
H020 H 0.179856 0.533750 0.185188 0.065 Uiso 1 1 calc R U . . .
C02L C 0.15181(16) 0.7380(8) 0.1631(2) 0.0543(8) Uani 1 1 d G U . . .
H02L H 0.165197 0.775324 0.139814 0.065 Uiso 1 1 calc R U . . .
C022 C 0.12353(17) 0.8270(7) 0.1703(2) 0.0543(8) Uani 1 1 d G U . . .
H022 H 0.117574 0.925029 0.151880 0.065 Uiso 1 1 calc R U . . .
C02N C 0.10394(15) 0.7724(8) 0.2044(3) 0.0543(8) Uani 1 1 d G U . . .
H02N H 0.084610 0.833161 0.209320 0.065 Uiso 1 1 calc R U . . .
C02O C 0.1902(3) -0.0174(14) 0.2954(4) 0.0594(12) Uani 1 1 d . U . . .
H02E H 0.176650 -0.027838 0.260176 0.071 Uiso 1 1 calc R U . . .
H02F H 0.196257 0.098695 0.301418 0.071 Uiso 1 1 calc R U . . .
C02S C 0.0938(3) 0.6770(17) 0.3599(6) 0.0823(17) Uani 1 1 d . U . . .
H02G H 0.100773 0.601200 0.335138 0.099 Uiso 1 1 calc R U . . .
H02H H 0.092146 0.787160 0.344787 0.099 Uiso 1 1 calc R U . . .
C02U C 0.0185(2) 0.0091(11) 0.4407(3) 0.0402(6) Uani 1 1 d . U . . .
H02J H 0.004470 0.087469 0.454961 0.060 Uiso 1 1 calc R U . . .
H02M H 0.023813 -0.083674 0.463946 0.060 Uiso 1 1 calc R U . . .
H02O H 0.005849 -0.028611 0.407366 0.060 Uiso 1 1 calc R U . . .
C030 C 0.0589(3) 0.6267(18) 0.3693(6) 0.0823(17) Uani 1 1 d . U . . .
H03A H 0.061097 0.520484 0.387130 0.099 Uiso 1 1 calc R U . . .
H03B H 0.051251 0.707379 0.392100 0.099 Uiso 1 1 calc R U . . .
C034 C 0.0323(3) 0.6132(18) 0.3209(6) 0.0823(17) Uani 1 1 d . U . . .
H03C H 0.039279 0.530051 0.298301 0.099 Uiso 1 1 calc R U . . .
H03D H 0.029976 0.718525 0.302621 0.099 Uiso 1 1 calc R U . . .
C53 C -0.0021(3) 0.5656(18) 0.3342(6) 0.0823(17) Uani 1 1 d . U . . .
H53A H -0.018930 0.544740 0.302592 0.123 Uiso 1 1 calc R U . . .
H53B H -0.010232 0.654366 0.353056 0.123 Uiso 1 1 calc R U . . .
H53C H 0.000926 0.467314 0.355310 0.123 Uiso 1 1 calc R U . . .
C20 C 0.2441(3) -0.0698(14) 0.2616(4) 0.0594(12) Uani 1 1 d . U . . .
H20A H 0.230368 -0.079644 0.226875 0.089 Uiso 1 1 calc R U . . .
H20B H 0.263761 -0.143723 0.265667 0.089 Uiso 1 1 calc R U . . .
H20C H 0.252308 0.042160 0.267511 0.089 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C00R 2.066(8) . ?
Ir1 C00U 2.044(9) . ?
Ir1 C00P 2.016(4) . ?
Ir1 C00I 2.131(3) . ?
Ir1 C01D 2.078(8) . ?
Ir1 C01N 2.070(8) . ?
N005 C012 1.362(8) . ?
N005 C00R 1.363(10) . ?
N005 C017 1.458(12) . ?
N007 C01S 1.296(8) . ?
N007 C00R 1.381(10) . ?
N007 C00T 1.409(7) . ?
N008 C00V 1.394(8) . ?
N008 C01D 1.374(11) . ?
N008 C01I 1.382(10) . ?
N00C C016 1.402(9) . ?
N00C C01N 1.373(12) . ?
N00C C01W 1.386(11) . ?
N00D C00U 1.128(10) . ?
N00G C01N 1.354(12) . ?
N00G C02I 1.389(11) . ?
N00G C02S 1.443(16) . ?
N00S C01D 1.345(11) . ?
N00S C01Q 1.463(13) . ?
N00S C27 1.383(11) . ?
C01S C012 1.3900 . ?
C01S N00Q 1.3900 . ?
C012 C01B 1.3900 . ?
C01B H01B 0.9500 . ?
C01B C01K 1.3900 . ?
C01K H01K 0.9500 . ?
C01K C02B 1.3900 . ?
C02B H02B 0.9500 . ?
C02B N00Q 1.3900 . ?
N00Q H00Q 0.8800 . ?
C00V C00P 1.3900 . ?
C00V C01R 1.3900 . ?
C00P C016 1.3900 . ?
C016 C01U 1.3900 . ?
C01U H01U 0.9500 . ?
C01U C02R 1.3900 . ?
C02R H02R 0.9500 . ?
C02R C01R 1.3900 . ?
C01R H01R 0.9500 . ?
C017 H01A 0.9900 . ?
C017 H01C 0.9900 . ?
C017 C014 1.521(11) . ?
C00I C00T 1.3900 . ?
C00I C019 1.3900 . ?
C00T C01L 1.3900 . ?
C01L H01L 0.9500 . ?
C01L C01E 1.3900 . ?
C01E C01A 1.3900 . ?
C01E C02U 1.532(9) . ?
C01A C019 1.3900 . ?
C01A C029 1.506(9) . ?
C019 H019 0.9500 . ?
C01I H01I 0.9500 . ?
C01I C27 1.329(13) . ?
C01Q H01D 0.9900 . ?
C01Q H01E 0.9900 . ?
C01Q C02O 1.532(15) . ?
C01W H01W 0.9500 . ?
C01W C02I 1.314(13) . ?
C01Y H01F 0.9900 . ?
C01Y H01G 0.9900 . ?
C01Y C02O 1.488(15) . ?
C01Y C20 1.516(14) . ?
C029 H02A 0.9800 . ?
C029 H02C 0.9800 . ?
C029 H02D 0.9800 . ?
C27 H27 0.9500 . ?
C02I H02I 0.9500 . ?
C02K H02K 0.9500 . ?
C02K C014 1.3900 . ?
C02K C02N 1.3900 . ?
C014 C020 1.3900 . ?
C020 H020 0.9500 . ?
C020 C02L 1.3900 . ?
C02L H02L 0.9500 . ?
C02L C022 1.3900 . ?
C022 H022 0.9500 . ?
C022 C02N 1.3900 . ?
C02N H02N 0.9500 . ?
C02O H02E 0.9900 . ?
C02O H02F 0.9900 . ?
C02S H02G 0.9900 . ?
C02S H02H 0.9900 . ?
C02S C030 1.520(19) . ?
C02U H02J 0.9800 . ?
C02U H02M 0.9800 . ?
C02U H02O 0.9800 . ?
C030 H03A 0.9900 . ?
C030 H03B 0.9900 . ?
C030 C034 1.501(19) . ?
C034 H03C 0.9900 . ?
C034 H03D 0.9900 . ?
C034 C53 1.535(19) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00R Ir1 C00I 78.6(3) . . ?
C00R Ir1 C01D 100.7(3) . . ?
C00R Ir1 C01N 105.7(4) . . ?
C00U Ir1 C00R 98.9(3) . . ?
C00U Ir1 C00I 177.5(3) . . ?
C00U Ir1 C01D 90.3(3) . . ?
C00U Ir1 C01N 93.2(3) . . ?
C00P Ir1 C00R 171.2(3) . . ?
C00P Ir1 C00U 89.5(3) . . ?
C00P Ir1 C00I 92.9(2) . . ?
C00P Ir1 C01D 76.7(3) . . ?
C00P Ir1 C01N 76.0(3) . . ?
C01D Ir1 C00I 89.8(3) . . ?
C01N Ir1 C00I 87.7(3) . . ?
C01N Ir1 C01D 152.5(4) . . ?
C012 N005 C00R 110.1(6) . . ?
C012 N005 C017 122.8(7) . . ?
C00R N005 C017 127.1(8) . . ?
C01S N007 C00R 109.8(6) . . ?
C01S N007 C00T 133.2(6) . . ?
C00R N007 C00T 117.1(6) . . ?
C01D N008 C00V 117.7(6) . . ?
C01D N008 C01I 110.3(7) . . ?
C01I N008 C00V 132.0(7) . . ?
C01N N00C C016 116.8(6) . . ?
C01N N00C C01W 111.0(8) . . ?
C01W N00C C016 132.1(7) . . ?
C01N N00G C02I 110.1(8) . . ?
C01N N00G C02S 125.4(9) . . ?
C02I N00G C02S 123.7(9) . . ?
C01D N00S C01Q 125.8(8) . . ?
C01D N00S C27 110.4(7) . . ?
C27 N00S C01Q 123.7(8) . . ?
N007 C01S C012 109.8(4) . . ?
N007 C01S N00Q 130.2(4) . . ?
C012 C01S N00Q 120.0 . . ?
N005 C012 C01S 105.0(4) . . ?
N005 C012 C01B 135.0(4) . . ?
C01B C012 C01S 120.0 . . ?
C012 C01B H01B 120.0 . . ?
C012 C01B C01K 120.0 . . ?
C01K C01B H01B 120.0 . . ?
C01B C01K H01K 120.0 . . ?
C02B C01K C01B 120.0 . . ?
C02B C01K H01K 120.0 . . ?
C01K C02B H02B 120.0 . . ?
C01K C02B N00Q 120.0 . . ?
N00Q C02B H02B 120.0 . . ?
C01S N00Q H00Q 120.0 . . ?
C02B N00Q C01S 120.0 . . ?
C02B N00Q H00Q 120.0 . . ?
N005 C00R Ir1 139.6(6) . . ?
N005 C00R N007 105.4(7) . . ?
N007 C00R Ir1 114.9(5) . . ?
N00D C00U Ir1 177.0(8) . . ?
C00P C00V N008 111.4(4) . . ?
C00P C00V C01R 120.0 . . ?
C01R C00V N008 128.5(4) . . ?
C00V C00P Ir1 119.6(3) . . ?
C00V C00P C016 120.0 . . ?
C016 C00P Ir1 120.4(3) . . ?
C00P C016 N00C 110.8(4) . . ?
C00P C016 C01U 120.0 . . ?
C01U C016 N00C 129.1(4) . . ?
C016 C01U H01U 120.0 . . ?
C016 C01U C02R 120.0 . . ?
C02R C01U H01U 120.0 . . ?
C01U C02R H02R 120.0 . . ?
C01R C02R C01U 120.0 . . ?
C01R C02R H02R 120.0 . . ?
C00V C01R H01R 120.0 . . ?
C02R C01R C00V 120.0 . . ?
C02R C01R H01R 120.0 . . ?
N005 C017 H01A 108.7 . . ?
N005 C017 H01C 108.7 . . ?
N005 C017 C014 114.2(8) . . ?
H01A C017 H01C 107.6 . . ?
C014 C017 H01A 108.7 . . ?
C014 C017 H01C 108.7 . . ?
C00T C00I Ir1 112.7(3) . . ?
C00T C00I C019 120.0 . . ?
C019 C00I Ir1 127.3(3) . . ?
C00I C00T N007 116.6(4) . . ?
C01L C00T N007 123.4(4) . . ?
C01L C00T C00I 120.0 . . ?
C00T C01L H01L 120.0 . . ?
C01E C01L C00T 120.0 . . ?
C01E C01L H01L 120.0 . . ?
C01L C01E C02U 118.3(5) . . ?
C01A C01E C01L 120.0 . . ?
C01A C01E C02U 121.6(5) . . ?
C01E C01A C019 120.0 . . ?
C01E C01A C029 121.0(5) . . ?
C019 C01A C029 119.0(5) . . ?
C00I C019 H019 120.0 . . ?
C01A C019 C00I 120.0 . . ?
C01A C019 H019 120.0 . . ?
N008 C01D Ir1 114.6(6) . . ?
N00S C01D Ir1 140.7(7) . . ?
N00S C01D N008 104.7(7) . . ?
N008 C01I H01I 126.6 . . ?
C27 C01I N008 106.7(8) . . ?
C27 C01I H01I 126.6 . . ?
N00C C01N Ir1 115.9(6) . . ?
N00G C01N Ir1 140.1(7) . . ?
N00G C01N N00C 103.9(7) . . ?
N00S C01Q H01D 109.1 . . ?
N00S C01Q H01E 109.1 . . ?
N00S C01Q C02O 112.6(9) . . ?
H01D C01Q H01E 107.8 . . ?
C02O C01Q H01D 109.1 . . ?
C02O C01Q H01E 109.1 . . ?
N00C C01W H01W 126.8 . . ?
C02I C01W N00C 106.4(8) . . ?
C02I C01W H01W 126.8 . . ?
H01F C01Y H01G 107.5 . . ?
C02O C01Y H01F 108.6 . . ?
C02O C01Y H01G 108.6 . . ?
C02O C01Y C20 114.9(9) . . ?
C20 C01Y H01F 108.6 . . ?
C20 C01Y H01G 108.6 . . ?
C01A C029 H02A 109.5 . . ?
C01A C029 H02C 109.5 . . ?
C01A C029 H02D 109.5 . . ?
H02A C029 H02C 109.5 . . ?
H02A C029 H02D 109.5 . . ?
H02C C029 H02D 109.5 . . ?
N00S C27 H27 126.0 . . ?
C01I C27 N00S 107.9(7) . . ?
C01I C27 H27 126.0 . . ?
N00G C02I H02I 125.7 . . ?
C01W C02I N00G 108.6(8) . . ?
C01W C02I H02I 125.7 . . ?
C014 C02K H02K 120.0 . . ?
C014 C02K C02N 120.0 . . ?
C02N C02K H02K 120.0 . . ?
C02K C014 C017 121.7(5) . . ?
C020 C014 C017 118.3(5) . . ?
C020 C014 C02K 120.0 . . ?
C014 C020 H020 120.0 . . ?
C014 C020 C02L 120.0 . . ?
C02L C020 H020 120.0 . . ?
C020 C02L H02L 120.0 . . ?
C020 C02L C022 120.0 . . ?
C022 C02L H02L 120.0 . . ?
C02L C022 H022 120.0 . . ?
C02N C022 C02L 120.0 . . ?
C02N C022 H022 120.0 . . ?
C02K C02N H02N 120.0 . . ?
C022 C02N C02K 120.0 . . ?
C022 C02N H02N 120.0 . . ?
C01Q C02O H02E 108.9 . . ?
C01Q C02O H02F 108.9 . . ?
C01Y C02O C01Q 113.2(9) . . ?
C01Y C02O H02E 108.9 . . ?
C01Y C02O H02F 108.9 . . ?
H02E C02O H02F 107.8 . . ?
N00G C02S H02G 109.3 . . ?
N00G C02S H02H 109.3 . . ?
N00G C02S C030 111.8(12) . . ?
H02G C02S H02H 107.9 . . ?
C030 C02S H02G 109.3 . . ?
C030 C02S H02H 109.3 . . ?
C01E C02U H02J 109.5 . . ?
C01E C02U H02M 109.5 . . ?
C01E C02U H02O 109.5 . . ?
H02J C02U H02M 109.5 . . ?
H02J C02U H02O 109.5 . . ?
H02M C02U H02O 109.5 . . ?
C02S C030 H03A 109.0 . . ?
C02S C030 H03B 109.0 . . ?
H03A C030 H03B 107.8 . . ?
C034 C030 C02S 112.8(13) . . ?
C034 C030 H03A 109.0 . . ?
C034 C030 H03B 109.0 . . ?
C030 C034 H03C 109.9 . . ?
C030 C034 H03D 109.9 . . ?
C030 C034 C53 109.1(12) . . ?
H03C C034 H03D 108.3 . . ?
C53 C034 H03C 109.9 . . ?
C53 C034 H03D 109.9 . . ?
C034 C53 H53A 109.5 . . ?
C034 C53 H53B 109.5 . . ?
C034 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C01Y C20 H20A 109.5 . . ?
C01Y C20 H20B 109.5 . . ?
C01Y C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 C00P C016 N00C 1.5(5) . . . . ?
Ir1 C00P C016 C01U 178.5(4) . . . . ?
Ir1 C00I C00T N007 -1.8(5) . . . . ?
Ir1 C00I C00T C01L -179.7(4) . . . . ?
Ir1 C00I C019 C01A 179.6(4) . . . . ?
N005 C012 C01B C01K 178.9(8) . . . . ?
N005 C017 C014 C02K 20.5(11) . . . . ?
N005 C017 C014 C020 -162.0(6) . . . . ?
N007 C01S C012 N005 0.5(6) . . . . ?
N007 C01S C012 C01B 179.7(6) . . . . ?
N007 C01S N00Q C02B -179.6(7) . . . . ?
N007 C00T C01L C01E -177.7(6) . . . . ?
N008 C00V C00P Ir1 -1.5(5) . . . . ?
N008 C00V C00P C016 177.0(5) . . . . ?
N008 C00V C01R C02R -176.5(6) . . . . ?
N008 C01I C27 N00S -0.6(9) . . . . ?
N00C C016 C01U C02R 176.4(7) . . . . ?
N00C C01W C02I N00G 0.4(10) . . . . ?
N00G C02S C030 C034 -175.5(11) . . . . ?
N00S C01Q C02O C01Y 68.8(13) . . . . ?
C01S N007 C00R Ir1 -175.0(5) . . . . ?
C01S N007 C00R N005 0.8(8) . . . . ?
C01S N007 C00T C00I 177.8(7) . . . . ?
C01S N007 C00T C01L -4.4(11) . . . . ?
C01S C012 C01B C01K 0.0 . . . . ?
C012 N005 C00R Ir1 173.6(7) . . . . ?
C012 N005 C00R N007 -0.5(8) . . . . ?
C012 N005 C017 C014 66.0(11) . . . . ?
C012 C01S N00Q C02B 0.0 . . . . ?
C012 C01B C01K C02B 0.0 . . . . ?
C01B C01K C02B N00Q 0.0 . . . . ?
C01K C02B N00Q C01S 0.0 . . . . ?
N00Q C01S C012 N005 -179.2(6) . . . . ?
N00Q C01S C012 C01B 0.0 . . . . ?
C00R N005 C012 C01S 0.1(7) . . . . ?
C00R N005 C012 C01B -179.0(5) . . . . ?
C00R N005 C017 C014 -114.9(9) . . . . ?
C00R N007 C01S C012 -0.8(7) . . . . ?
C00R N007 C01S N00Q 178.8(5) . . . . ?
C00R N007 C00T C00I -1.9(8) . . . . ?
C00R N007 C00T C01L 175.9(5) . . . . ?
C00V N008 C01D Ir1 -0.6(9) . . . . ?
C00V N008 C01D N00S -177.9(6) . . . . ?
C00V N008 C01I C27 178.0(7) . . . . ?
C00V C00P C016 N00C -177.0(5) . . . . ?
C00V C00P C016 C01U 0.0 . . . . ?
C00P C00V C01R C02R 0.0 . . . . ?
C00P C016 C01U C02R 0.0 . . . . ?
C016 N00C C01N Ir1 -0.8(10) . . . . ?
C016 N00C C01N N00G 176.0(7) . . . . ?
C016 N00C C01W C02I -175.4(8) . . . . ?
C016 C01U C02R C01R 0.0 . . . . ?
C01U C02R C01R C00V 0.0 . . . . ?
C01R C00V C00P Ir1 -178.5(4) . . . . ?
C01R C00V C00P C016 0.0 . . . . ?
C017 N005 C012 C01S 179.3(7) . . . . ?
C017 N005 C012 C01B 0.3(11) . . . . ?
C017 N005 C00R Ir1 -5.6(14) . . . . ?
C017 N005 C00R N007 -179.8(8) . . . . ?
C017 C014 C020 C02L -177.6(8) . . . . ?
C00I C00T C01L C01E 0.0 . . . . ?
C00T N007 C01S C012 179.5(7) . . . . ?
C00T N007 C01S N00Q -0.9(12) . . . . ?
C00T N007 C00R Ir1 4.8(8) . . . . ?
C00T N007 C00R N005 -179.4(6) . . . . ?
C00T C00I C019 C01A 0.0 . . . . ?
C00T C01L C01E C01A 0.0 . . . . ?
C00T C01L C01E C02U -178.0(6) . . . . ?
C01L C01E C01A C019 0.0 . . . . ?
C01L C01E C01A C029 -179.5(6) . . . . ?
C01E C01A C019 C00I 0.0 . . . . ?
C019 C00I C00T N007 177.9(6) . . . . ?
C019 C00I C00T C01L 0.0 . . . . ?
C01D N008 C00V C00P 1.3(8) . . . . ?
C01D N008 C00V C01R 178.1(5) . . . . ?
C01D N008 C01I C27 0.3(9) . . . . ?
C01D N00S C01Q C02O 85.1(11) . . . . ?
C01D N00S C27 C01I 0.8(10) . . . . ?
C01I N008 C00V C00P -176.3(7) . . . . ?
C01I N008 C00V C01R 0.5(11) . . . . ?
C01I N008 C01D Ir1 177.5(5) . . . . ?
C01I N008 C01D N00S 0.2(9) . . . . ?
C01N N00C C016 C00P -0.4(8) . . . . ?
C01N N00C C016 C01U -177.1(6) . . . . ?
C01N N00C C01W C02I -0.2(10) . . . . ?
C01N N00G C02I C01W -0.4(10) . . . . ?
C01N N00G C02S C030 97.0(13) . . . . ?
C01Q N00S C01D Ir1 6.4(15) . . . . ?
C01Q N00S C01D N008 -177.6(8) . . . . ?
C01Q N00S C27 C01I 177.8(8) . . . . ?
C01W N00C C016 C00P 174.6(8) . . . . ?
C01W N00C C016 C01U -2.1(12) . . . . ?
C01W N00C C01N Ir1 -176.8(6) . . . . ?
C01W N00C C01N N00G 0.0(10) . . . . ?
C029 C01A C019 C00I 179.5(6) . . . . ?
C27 N00S C01D Ir1 -176.6(7) . . . . ?
C27 N00S C01D N008 -0.6(9) . . . . ?
C27 N00S C01Q C02O -91.5(11) . . . . ?
C02I N00G C01N Ir1 175.7(8) . . . . ?
C02I N00G C01N N00C 0.2(10) . . . . ?
C02I N00G C02S C030 -71.5(14) . . . . ?
C02K C014 C020 C02L 0.0 . . . . ?
C014 C02K C02N C022 0.0 . . . . ?
C014 C020 C02L C022 0.0 . . . . ?
C020 C02L C022 C02N 0.0 . . . . ?
C02L C022 C02N C02K 0.0 . . . . ?
C02N C02K C014 C017 177.5(8) . . . . ?
C02N C02K C014 C020 0.0 . . . . ?
C02S N00G C01N Ir1 5.9(17) . . . . ?
C02S N00G C01N N00C -169.6(10) . . . . ?
C02S N00G C02I C01W 169.6(10) . . . . ?
C02S C030 C034 C53 -178.8(12) . . . . ?
C02U C01E C01A C019 178.0(6) . . . . ?
C02U C01E C01A C029 -1.6(7) . . . . ?
C20 C01Y C02O C01Q 177.2(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 490.4 247.0 ?
2 0.000 0.500 0.500 490.4 247.0 ?
3 0.500 0.000 1.000 490.4 247.0 ?
4 0.500 1.000 0.500 490.4 247.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
