# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_111_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2052163'
loop_
_audit_author_name
_audit_author_address
zhujinjun
;nanjing university
China
;
_audit_update_record             
;
2020-12-23 deposited with the CCDC.	2021-05-25 downloaded from the CCDC.
;
_audit_creation_date             2020-12-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ik-py
_chemical_formula_moiety         'C57 H45 Ir N4 O2'
_chemical_formula_sum            'C57 H45 Ir N4 O2'
_chemical_formula_weight         1010.17
_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 0.0148 0.0070 '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 -5.4392 5.4712 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.4272(4)
_cell_length_b                   19.5665(6)
_cell_length_c                   19.8361(6)
_cell_angle_alpha                66.9160(10)
_cell_angle_beta                 82.6740(10)
_cell_angle_gamma                71.3750(10)
_cell_volume                     4543.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9810
_cell_measurement_temperature    189.99
_cell_measurement_theta_max      53.92
_cell_measurement_theta_min      3.18
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.189
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.4387
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1607 before and 0.0847 after correction.
The Ratio of minimum to maximum transmission is 0.5845.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40573
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.923
_diffrn_reflns_theta_min         2.106
_diffrn_ambient_temperature      189.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12523
_reflns_number_total             16116
_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       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         3.559
_refine_diff_density_min         -2.172
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1165
_refine_ls_number_reflns         16116
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.064
_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)+(0.0610P)²+25.0503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1579
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C033) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C00T(H00T), C00Y(H00Y), C010(H010), C013(H013), C01A(H01A), C01B(H01B),
 C01C(H01C), C01E(H01E), C01L(H01L), C01O(H01O), C01P(H01P), C01Q(H01Q),
 C01T(H01T), C01U(H01U), C01W(H01W), C01Z(H01Z), C020(H020), C021(H021),
 C022(H022), C023(H023), C026(H026), C027(H027), C02A(H02A), C02B(H02H),
 C02C(H02C), C02D(H02K), C02E(H02E), C02F(H02F), C02G(H02L), C02H(H02M),
 C02I(H02I), C02J(H02J), C02M(H02N), C02N(H02O), C02O(H02P), C02Q(H02Q),
 C02S(H02S), C02T(H02T), C02U(H02U), C02X(H02X), C02Y(H02Y), C030(H030),
 C031(H031), C032(H032), C033(H033), C034(H034), C035(H035), C036(H036),
 C037(H037), C039(H039), C03A(H03U), C03B(H03D), C03C(H03E), C03E(H03V)
3.b Idealised Me refined as rotating group:
 C00S(H00A,H00B,H00C), C01I(H01D,H01F,H01G), C01N(H01H,H01I,H01J), C025(H02B,
 H02D,H02G), C02W(H02R,H02V,H02W), C038(H03A,H03B,H03C), C03F(H03F,H03G,H03H),
 C03G(H03W,H03X,H03Y), C03H(H03I,H03J,H03K), C03I(H03L,H03M,H03N), C03J(H03O,
 H03P,H03Q), C03K(H03R,H03S,H03T)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ir01 Ir 0.52156(2) 0.24662(2) 0.49832(2) 0.02428(10) Uani 1 1 d . . . . .
Ir02 Ir 0.38146(2) 0.28625(2) -0.00896(2) 0.02994(11) Uani 1 1 d . . . . .
O003 O 0.5036(4) 0.2866(3) 0.0491(3) 0.0383(13) Uani 1 1 d . . . . .
O004 O 0.5005(4) 0.2332(3) -0.0695(3) 0.0319(12) Uani 1 1 d . . . . .
O005 O 0.6475(4) 0.2719(3) 0.4243(3) 0.0304(11) Uani 1 1 d . . . . .
O006 O 0.6389(4) 0.1600(3) 0.5731(3) 0.0299(11) Uani 1 1 d . . . . .
N007 N 0.5295(5) 0.3167(3) 0.5484(3) 0.0247(13) Uani 1 1 d . . . . .
N008 N 0.5199(4) 0.1777(3) 0.4453(3) 0.0263(13) Uani 1 1 d . . . . .
C009 C 0.4223(5) 0.2181(4) 0.5806(4) 0.0224(14) Uani 1 1 d . . . . .
C00A C 0.4222(5) 0.3237(4) 0.4191(4) 0.0202(14) Uani 1 1 d . . . . .
N00B N 0.3895(4) 0.1838(4) 0.0731(4) 0.0330(15) Uani 1 1 d . . . . .
N00C N 0.3882(4) 0.3850(4) -0.0939(4) 0.0339(15) Uani 1 1 d . . . . .
N00D N 0.2784(5) 0.0861(4) 0.6868(4) 0.0356(15) Uani 1 1 d . . . . .
N00E N 0.2553(5) 0.5148(4) 0.3271(4) 0.0344(15) Uani 1 1 d . . . . .
C00F C 0.4360(5) 0.3007(4) 0.3562(4) 0.0279(16) Uani 1 1 d . . . . .
C00G C 0.4845(5) 0.2178(4) 0.3739(4) 0.0261(15) Uani 1 1 d . . . . .
C00H C 0.3506(5) 0.3973(4) 0.4084(4) 0.0265(16) Uani 1 1 d . . . . .
C00I C 0.6640(6) 0.1771(5) -0.1141(4) 0.0309(17) Uani 1 1 d . . . . .
N00J N 0.0969(5) 0.4723(4) 0.1150(4) 0.0336(15) Uani 1 1 d . . . . .
C00K C 0.2774(6) 0.2920(5) -0.0756(4) 0.0340(18) Uani 1 1 d . . . . .
C00L C 0.4411(5) 0.2364(4) 0.6417(4) 0.0259(16) Uani 1 1 d . . . . .
C00M C 0.4921(6) 0.2981(5) 0.6190(4) 0.0303(17) Uani 1 1 d . . . . .
C00N C 0.3019(5) 0.1391(4) 0.5624(4) 0.0281(16) Uani 1 1 d . . . . .
N00O N 0.0971(5) 0.2137(4) -0.1197(4) 0.0352(15) Uani 1 1 d . . . . .
C00P C 0.2907(6) 0.4475(4) 0.4482(4) 0.0282(16) Uani 1 1 d . . . . .
C00Q C 0.2908(6) 0.3397(4) -0.1501(4) 0.0319(18) Uani 1 1 d . . . . .
C00R C 0.3588(5) 0.1694(4) 0.5972(4) 0.0254(15) Uani 1 1 d . . . . .
C00S C 0.7855(6) 0.2290(5) 0.0910(5) 0.038(2) Uani 1 1 d . . . . .
H00A H 0.803463 0.175624 0.092967 0.057 Uiso 1 1 calc R U . . .
H00B H 0.820745 0.229494 0.131054 0.057 Uiso 1 1 calc R U . . .
H00C H 0.808619 0.261722 0.043953 0.057 Uiso 1 1 calc R U . . .
C00T C 0.7892(6) 0.1763(5) 0.4988(4) 0.040(2) Uani 1 1 d . . . . .
H00T H 0.863608 0.155946 0.499170 0.047 Uiso 1 1 calc R U . . .
C00U C 0.2521(6) 0.0886(5) 0.6198(4) 0.0335(18) Uani 1 1 d . . . . .
C00V C 0.2944(6) 0.2655(5) 0.1355(5) 0.0328(18) Uani 1 1 d . . . . .
C00W C 0.7368(5) 0.1420(4) 0.5631(4) 0.0286(16) Uani 1 1 d . . . . .
C00X C 0.7447(6) 0.2366(5) 0.4346(4) 0.0339(18) Uani 1 1 d . . . . .
C00Y C 0.2493(6) 0.3416(4) -0.2127(4) 0.0310(17) Uani 1 1 d . . . . .
H00Y H 0.265707 0.372941 -0.260534 0.037 Uiso 1 1 calc R U . . .
C00Z C 0.2088(5) 0.3973(4) 0.0554(4) 0.0295(17) Uani 1 1 d . . . . .
C010 C 0.5565(6) 0.1001(5) 0.4710(4) 0.0321(17) Uani 1 1 d . . . . .
H010 H 0.578414 0.073527 0.520645 0.039 Uiso 1 1 calc R U . . .
C011 C 0.1836(6) 0.2959(5) -0.2020(4) 0.0324(18) Uani 1 1 d . . . . .
C012 C 0.2820(5) 0.3246(5) 0.0612(4) 0.0306(17) Uani 1 1 d . . . . .
C013 C 0.2817(6) 0.1538(5) 0.4906(5) 0.0353(18) Uani 1 1 d . . . . .
H013 H 0.312069 0.187933 0.451432 0.042 Uiso 1 1 calc R U . . .
C014 C 0.3557(6) 0.1877(5) 0.1395(4) 0.0351(18) Uani 1 1 d . . . . .
C015 C 0.2025(5) 0.2506(4) -0.0654(4) 0.0274(16) Uani 1 1 d . . . . .
C016 C 0.1819(6) 0.3491(5) 0.1931(5) 0.0348(19) Uani 1 1 d . . . . .
C017 C 0.6016(5) 0.2573(5) 0.0420(4) 0.0330(18) Uani 1 1 d . . . . .
C018 C 0.6004(5) 0.2130(4) -0.0599(4) 0.0302(17) Uani 1 1 d . . . . .
C019 C 0.3369(6) 0.1366(4) 0.6708(4) 0.0283(16) Uani 1 1 d . . . . .
C01A C 0.2492(6) 0.2756(5) 0.2000(4) 0.0333(18) Uani 1 1 d . . . . .
H01A H 0.263646 0.234169 0.246464 0.040 Uiso 1 1 calc R U . . .
C01B C 0.4396(6) 0.4342(5) -0.0925(5) 0.040(2) Uani 1 1 d . . . . .
H01B H 0.465301 0.427035 -0.046975 0.048 Uiso 1 1 calc R U . . .
C01C C 0.1653(6) 0.5099(4) -0.0740(5) 0.0339(18) Uani 1 1 d . . . . .
H01C H 0.209807 0.481695 -0.101448 0.041 Uiso 1 1 calc R U . . .
C01D C 0.2866(6) 0.5021(4) 0.2159(4) 0.0320(17) Uani 1 1 d . . . . .
C01E C 0.4983(6) 0.3407(5) 0.6588(4) 0.0339(18) Uani 1 1 d . . . . .
H01E H 0.471025 0.328889 0.707287 0.041 Uiso 1 1 calc R U . . .
C01F C 0.1659(5) 0.4023(4) 0.1213(4) 0.0313(17) Uani 1 1 d . . . . .
C01G C 0.1257(6) 0.2710(5) -0.2420(5) 0.038(2) Uani 1 1 d . . . . .
C01H C 0.3213(6) 0.4438(5) 0.3361(4) 0.0338(18) Uani 1 1 d . . . . .
C01I C 0.6180(6) 0.1152(5) -0.1152(5) 0.046(2) Uani 1 1 d . . . . .
H01D H 0.624379 0.073860 -0.066470 0.069 Uiso 1 1 calc R U . . .
H01F H 0.656460 0.093050 -0.150959 0.069 Uiso 1 1 calc R U . . .
H01G H 0.543666 0.139057 -0.129050 0.069 Uiso 1 1 calc R U . . .
C01J C 0.2612(6) 0.0598(4) 0.7633(4) 0.0355(18) Uani 1 1 d . . . . .
C01K C 0.6669(6) 0.2605(5) 0.0986(4) 0.0368(19) Uani 1 1 d . . . . .
C01L C 0.0306(6) 0.5966(4) 0.0058(5) 0.0364(19) Uani 1 1 d . . . . .
H01L H -0.013833 0.625386 0.032879 0.044 Uiso 1 1 calc R U . . .
C01M C 0.1168(6) 0.3927(5) 0.2374(5) 0.0359(19) Uani 1 1 d . . . . .
C01N C 0.7806(6) 0.1404(5) -0.0968(4) 0.0376(19) Uani 1 1 d . . . . .
H01H H 0.811228 0.180182 -0.098100 0.056 Uiso 1 1 calc R U . . .
H01I H 0.815641 0.118235 -0.133163 0.056 Uiso 1 1 calc R U . . .
H01J H 0.790036 0.099231 -0.047834 0.056 Uiso 1 1 calc R U . . .
C01O C 0.5709(6) 0.3758(5) 0.5193(4) 0.0357(18) Uani 1 1 d . . . . .
H01O H 0.594036 0.389417 0.469752 0.043 Uiso 1 1 calc R U . . .
C01P C 0.2787(6) 0.5267(5) 0.1407(5) 0.041(2) Uani 1 1 d . . . . .
H01P H 0.314598 0.493129 0.115658 0.049 Uiso 1 1 calc R U . . .
C01Q C 0.1034(7) 0.3765(5) 0.3115(5) 0.042(2) Uani 1 1 d . . . . .
H01Q H 0.137621 0.326546 0.345868 0.051 Uiso 1 1 calc R U . . .
C01R C 0.3091(6) 0.0982(5) 0.7920(4) 0.0340(18) Uani 1 1 d . . . . .
C01S C 0.3516(6) 0.3941(5) -0.1590(4) 0.0326(18) Uani 1 1 d . . . . .
C01T C 0.1645(7) 0.5777(5) 0.4163(5) 0.044(2) Uani 1 1 d . . . . .
H01T H 0.126858 0.625513 0.380652 0.053 Uiso 1 1 calc R U . . .
C01U C 0.2755(6) 0.4358(5) 0.5223(5) 0.0351(18) Uani 1 1 d . . . . .
H01U H 0.310763 0.387634 0.558720 0.042 Uiso 1 1 calc R U . . .
C01V C 0.0904(6) 0.5198(5) 0.0406(4) 0.0339(18) Uani 1 1 d . . . . .
C01W C 0.2167(6) 0.1183(5) 0.4760(5) 0.041(2) Uani 1 1 d . . . . .
H01W H 0.202355 0.128854 0.426589 0.050 Uiso 1 1 calc R U . . .
C01X C 0.1594(6) 0.4758(4) 0.0015(4) 0.0305(17) Uani 1 1 d . . . . .
C01Y C 0.3433(6) 0.4282(5) 0.2720(4) 0.0328(17) Uani 1 1 d . . . . .
C01Z C 0.1178(7) 0.2863(5) -0.3166(5) 0.041(2) Uani 1 1 d . . . . .
H01Z H 0.150800 0.320976 -0.352914 0.049 Uiso 1 1 calc R U . . .
C020 C 0.4006(6) 0.3523(5) 0.2840(4) 0.0326(17) Uani 1 1 d . . . . .
H020 H 0.416304 0.334456 0.244575 0.039 Uiso 1 1 calc R U . . .
C021 C 0.1545(6) 0.1654(5) 0.0672(5) 0.044(2) Uani 1 1 d . . . . .
H021 H 0.191777 0.181566 0.092842 0.053 Uiso 1 1 calc R U . . .
C022 C 0.1883(6) 0.0526(5) 0.6048(5) 0.046(2) Uani 1 1 d . . . . .
H022 H 0.156574 0.018627 0.643119 0.055 Uiso 1 1 calc R U . . .
C023 C 0.4109(6) 0.2027(4) 0.7146(4) 0.0301(17) Uani 1 1 d . . . . .
H023 H 0.425783 0.217706 0.751363 0.036 Uiso 1 1 calc R U . . .
C024 C 0.1632(5) 0.2578(5) -0.1293(4) 0.0321(18) Uani 1 1 d . . . . .
C025 C 0.6498(8) 0.2448(6) -0.1885(5) 0.057(3) Uani 1 1 d . . . . .
H02B H 0.574651 0.269820 -0.199205 0.086 Uiso 1 1 calc R U . . .
H02D H 0.683828 0.225199 -0.226713 0.086 Uiso 1 1 calc R U . . .
H02G H 0.681756 0.282797 -0.187019 0.086 Uiso 1 1 calc R U . . .
C026 C 0.0176(6) 0.1827(5) -0.2092(5) 0.046(2) Uani 1 1 d . . . . .
H026 H -0.016259 0.148174 -0.173634 0.056 Uiso 1 1 calc R U . . .
C027 C 0.3032(6) 0.0813(5) 0.8672(4) 0.0378(19) Uani 1 1 d . . . . .
H027 H 0.334877 0.105418 0.888147 0.045 Uiso 1 1 calc R U . . .
C028 C 0.0750(6) 0.2196(5) -0.1897(5) 0.037(2) Uani 1 1 d . . . . .
C029 C 0.2317(6) 0.5198(4) 0.3960(4) 0.0330(18) Uani 1 1 d . . . . .
C02A C 0.2505(7) 0.0289(5) 0.9108(5) 0.047(2) Uani 1 1 d . . . . .
H02A H 0.246002 0.017382 0.962070 0.056 Uiso 1 1 calc R U . . .
C02B C 0.4355(6) 0.1133(5) 0.0675(5) 0.038(2) Uani 1 1 d . . . . .
H02H H 0.455963 0.111628 0.020426 0.046 Uiso 1 1 calc R U . . .
C02C C 0.1729(7) 0.0681(6) 0.5319(5) 0.050(2) Uani 1 1 d . . . . .
H02C H 0.130825 0.043371 0.520266 0.060 Uiso 1 1 calc R U . . .
C02D C 0.1044(7) 0.5868(5) -0.1090(5) 0.043(2) Uani 1 1 d . . . . .
H02K H 0.107728 0.610829 -0.160828 0.052 Uiso 1 1 calc R U . . .
C02E C 0.5296(6) 0.0965(5) 0.3565(4) 0.039(2) Uani 1 1 d . . . . .
H02E H 0.534032 0.068692 0.325696 0.046 Uiso 1 1 calc R U . . .
C02F C 0.2045(7) -0.0070(5) 0.8817(5) 0.049(2) Uani 1 1 d . . . . .
H02F H 0.168270 -0.042248 0.913373 0.059 Uiso 1 1 calc R U . . .
C02G C 0.4555(6) 0.4936(5) -0.1541(5) 0.041(2) Uani 1 1 d . . . . .
H02L H 0.489088 0.528401 -0.151209 0.049 Uiso 1 1 calc R U . . .
C02H C 0.0367(6) 0.1198(5) -0.0053(5) 0.041(2) Uani 1 1 d . . . . .
H02M H -0.004476 0.105216 -0.029856 0.049 Uiso 1 1 calc R U . . .
C02I C 0.1706(7) 0.6290(5) 0.2136(5) 0.043(2) Uani 1 1 d . . . . .
H02I H 0.135087 0.663065 0.238198 0.052 Uiso 1 1 calc R U . . .
C02J C 0.5640(6) 0.0571(5) 0.4291(4) 0.0364(19) Uani 1 1 d . . . . .
H02J H 0.591791 0.002022 0.448937 0.044 Uiso 1 1 calc R U . . .
C02K C 0.2329(6) 0.5540(5) 0.2508(4) 0.0370(19) Uani 1 1 d . . . . .
C02L C 0.3589(6) 0.1468(5) 0.7321(4) 0.0330(17) Uani 1 1 d . . . . .
C02M C 0.1011(7) 0.1124(6) 0.1058(5) 0.051(2) Uani 1 1 d . . . . .
H02N H 0.102953 0.091453 0.157838 0.061 Uiso 1 1 calc R U . . .
C02N C 0.4216(7) 0.5021(5) -0.2210(5) 0.045(2) Uani 1 1 d . . . . .
H02O H 0.434204 0.541504 -0.264992 0.054 Uiso 1 1 calc R U . . .
C02O C 0.3751(6) 0.1191(5) 0.2016(5) 0.041(2) Uani 1 1 d . . . . .
H02P H 0.354681 0.121108 0.248644 0.050 Uiso 1 1 calc R U . . .
C02P C 0.7988(6) 0.0767(5) 0.6309(4) 0.042(2) Uani 1 1 d . . . . .
C02Q C 0.4534(6) 0.0448(5) 0.1268(5) 0.044(2) Uani 1 1 d . . . . .
H02Q H 0.485092 -0.003667 0.121416 0.053 Uiso 1 1 calc R U . . .
C02R C 0.8138(7) 0.2672(6) 0.3694(5) 0.051(2) Uani 1 1 d . . . . .
C02S C 0.4899(6) 0.1748(5) 0.3308(4) 0.0366(19) Uani 1 1 d . . . . .
H02S H 0.464815 0.201485 0.281809 0.044 Uiso 1 1 calc R U . . .
C02T C 0.0382(6) 0.6291(5) -0.0688(5) 0.041(2) Uani 1 1 d . . . . .
H02T H -0.001983 0.681379 -0.094064 0.049 Uiso 1 1 calc R U . . .
C02U C 0.0599(7) 0.2487(6) -0.3359(6) 0.051(2) Uani 1 1 d . . . . .
H02U H 0.053709 0.257871 -0.386133 0.061 Uiso 1 1 calc R U . . .
C02V C 0.1546(6) 0.1955(5) -0.0083(5) 0.0337(18) Uani 1 1 d . . . . .
C02W C 0.6348(8) 0.2086(8) 0.1736(5) 0.073(4) Uani 1 1 d . . . . .
H02R H 0.652021 0.155306 0.175468 0.110 Uiso 1 1 calc R U . . .
H02V H 0.559077 0.228428 0.180844 0.110 Uiso 1 1 calc R U . . .
H02W H 0.673005 0.208955 0.212368 0.110 Uiso 1 1 calc R U . . .
C02X C 0.2095(7) 0.0069(5) 0.8075(5) 0.042(2) Uani 1 1 d . . . . .
H02X H 0.178784 -0.018793 0.787827 0.050 Uiso 1 1 calc R U . . .
C02Y C -0.0005(6) 0.5245(5) 0.2105(5) 0.042(2) Uani 1 1 d . . . . .
H02Y H -0.037526 0.574084 0.176763 0.050 Uiso 1 1 calc R U . . .
C02Z C 0.0648(6) 0.4693(5) 0.1862(5) 0.0342(18) Uani 1 1 d . . . . .
C030 C 0.2086(7) 0.4952(5) 0.5419(5) 0.044(2) Uani 1 1 d . . . . .
H030 H 0.200428 0.488210 0.592276 0.053 Uiso 1 1 calc R U . . .
C031 C 0.5435(7) 0.3997(5) 0.6293(5) 0.046(2) Uani 1 1 d . . . . .
H031 H 0.548733 0.428229 0.657277 0.056 Uiso 1 1 calc R U . . .
C032 C 0.2170(7) 0.6019(5) 0.1027(5) 0.049(2) Uani 1 1 d . . . . .
H032 H 0.211334 0.619949 0.050978 0.059 Uiso 1 1 calc R U . . .
C033 C 0.6512(5) 0.2198(4) -0.0069(4) 0.0253(16) Uani 1 1 d . U . . .
H033 H 0.725255 0.197319 -0.003253 0.030 Uiso 1 1 calc R U . . .
C034 C 0.0443(7) 0.0893(6) 0.0690(6) 0.051(2) Uani 1 1 d . . . . .
H034 H 0.010046 0.051214 0.096541 0.061 Uiso 1 1 calc R U . . .
C035 C 0.4236(6) 0.0487(5) 0.1948(5) 0.046(2) Uani 1 1 d . . . . .
H035 H 0.436821 0.002288 0.237346 0.055 Uiso 1 1 calc R U . . .
C036 C 0.0398(7) 0.4337(6) 0.3351(5) 0.050(2) Uani 1 1 d . . . . .
H036 H 0.031048 0.423174 0.386165 0.059 Uiso 1 1 calc R U . . .
C037 C 0.1530(7) 0.5647(5) 0.4899(5) 0.050(2) Uani 1 1 d . . . . .
H037 H 0.106354 0.603993 0.505187 0.059 Uiso 1 1 calc R U . . .
C038 C 0.9300(8) 0.2243(8) 0.3791(7) 0.088(4) Uani 1 1 d . . . . .
H03A H 0.956422 0.228870 0.420525 0.131 Uiso 1 1 calc R U . . .
H03B H 0.967783 0.246834 0.334420 0.131 Uiso 1 1 calc R U . . .
H03C H 0.941064 0.169265 0.388796 0.131 Uiso 1 1 calc R U . . .
C039 C 0.0119(7) 0.1990(6) -0.2838(6) 0.054(3) Uani 1 1 d . . . . .
H039 H -0.026812 0.174581 -0.299062 0.065 Uiso 1 1 calc R U . . .
C03A C 0.3689(7) 0.4522(5) -0.2225(5) 0.042(2) Uani 1 1 d . . . . .
H03U H 0.344332 0.458176 -0.267860 0.051 Uiso 1 1 calc R U . . .
C03B C 0.1633(7) 0.6513(5) 0.1391(5) 0.050(2) Uani 1 1 d . . . . .
H03D H 0.120267 0.701849 0.111497 0.060 Uiso 1 1 calc R U . . .
C03C C 0.5814(7) 0.4176(5) 0.5582(5) 0.044(2) Uani 1 1 d . . . . .
H03E H 0.613996 0.457819 0.536856 0.053 Uiso 1 1 calc R U . . .
C03D C 0.0912(6) 0.1732(5) -0.0441(5) 0.039(2) Uani 1 1 d . . . . .
C03E C -0.0117(7) 0.5067(5) 0.2849(5) 0.047(2) Uani 1 1 d . . . . .
H03V H -0.055450 0.545178 0.302416 0.057 Uiso 1 1 calc R U . . .
C03F C 0.7675(9) 0.1035(7) 0.6960(5) 0.068(3) Uani 1 1 d . . . . .
H03F H 0.787095 0.150825 0.685414 0.101 Uiso 1 1 calc R U . . .
H03G H 0.804020 0.062472 0.740255 0.101 Uiso 1 1 calc R U . . .
H03H H 0.691357 0.114241 0.703903 0.101 Uiso 1 1 calc R U . . .
C03G C 0.6378(8) 0.3438(6) 0.0940(6) 0.065(3) Uani 1 1 d . . . . .
H03W H 0.683073 0.347292 0.126784 0.097 Uiso 1 1 calc R U . . .
H03X H 0.564187 0.360062 0.108658 0.097 Uiso 1 1 calc R U . . .
H03Y H 0.647233 0.377816 0.043532 0.097 Uiso 1 1 calc R U . . .
C03H C 0.9181(8) 0.0560(7) 0.6220(6) 0.079(4) Uani 1 1 d . . . . .
H03I H 0.939166 0.036620 0.582064 0.118 Uiso 1 1 calc R U . . .
H03J H 0.951355 0.015732 0.667667 0.118 Uiso 1 1 calc R U . . .
H03K H 0.940377 0.102443 0.610465 0.118 Uiso 1 1 calc R U . . .
C03I C 0.7636(9) 0.0051(6) 0.6461(6) 0.064(3) Uani 1 1 d . . . . .
H03L H 0.687037 0.018363 0.652063 0.095 Uiso 1 1 calc R U . . .
H03M H 0.797053 -0.036546 0.691074 0.095 Uiso 1 1 calc R U . . .
H03N H 0.784062 -0.012365 0.604969 0.095 Uiso 1 1 calc R U . . .
C03J C 0.7703(9) 0.2658(8) 0.3024(5) 0.080(4) Uani 1 1 d . . . . .
H03O H 0.778758 0.211839 0.309204 0.119 Uiso 1 1 calc R U . . .
H03P H 0.808857 0.289232 0.258493 0.119 Uiso 1 1 calc R U . . .
H03Q H 0.695628 0.295263 0.296685 0.119 Uiso 1 1 calc R U . . .
C03K C 0.7984(9) 0.3529(7) 0.3569(6) 0.073(3) Uani 1 1 d . . . . .
H03R H 0.723879 0.382308 0.347940 0.109 Uiso 1 1 calc R U . . .
H03S H 0.839953 0.375284 0.314399 0.109 Uiso 1 1 calc R U . . .
H03T H 0.821513 0.355673 0.400444 0.109 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
Ir01 O005 2.143(5) . ?
Ir01 O006 2.115(5) . ?
Ir01 N007 2.017(5) . ?
Ir01 N008 2.016(6) . ?
Ir01 C009 1.989(7) . ?
Ir01 C00A 1.979(6) . ?
Ir02 O003 2.124(5) . ?
Ir02 O004 2.122(4) . ?
Ir02 N00B 2.008(7) . ?
Ir02 N00C 2.025(7) . ?
Ir02 C00K 1.992(7) . ?
Ir02 C012 1.997(7) . ?
O003 C017 1.270(8) . ?
O004 C018 1.287(8) . ?
O005 C00X 1.267(9) . ?
O006 C00W 1.259(8) . ?
N007 C00M 1.374(9) . ?
N007 C01O 1.336(9) . ?
N008 C00G 1.381(9) . ?
N008 C010 1.336(9) . ?
C009 C00L 1.461(9) . ?
C009 C00R 1.395(9) . ?
C00A C00F 1.456(9) . ?
C00A C00H 1.403(9) . ?
N00B C014 1.360(10) . ?
N00B C02B 1.362(9) . ?
N00C C01B 1.362(10) . ?
N00C C01S 1.367(9) . ?
N00D C00U 1.396(10) . ?
N00D C019 1.371(9) . ?
N00D C01J 1.412(10) . ?
N00E C01H 1.345(9) . ?
N00E C029 1.397(10) . ?
N00E C02K 1.423(10) . ?
C00F C00G 1.455(10) . ?
C00F C020 1.425(10) . ?
C00G C02S 1.398(10) . ?
C00H C00P 1.476(9) . ?
C00H C01H 1.390(10) . ?
C00I C018 1.533(9) . ?
C00I C01I 1.535(11) . ?
C00I C01N 1.519(10) . ?
C00I C025 1.532(12) . ?
N00J C01F 1.354(9) . ?
N00J C01V 1.398(10) . ?
N00J C02Z 1.408(10) . ?
C00K C00Q 1.429(11) . ?
C00K C015 1.430(10) . ?
C00L C00M 1.467(10) . ?
C00L C023 1.402(10) . ?
C00M C01E 1.378(10) . ?
C00N C00R 1.468(9) . ?
C00N C00U 1.438(11) . ?
C00N C013 1.383(10) . ?
N00O C024 1.374(9) . ?
N00O C028 1.410(10) . ?
N00O C03D 1.400(11) . ?
C00P C01U 1.393(11) . ?
C00P C029 1.430(10) . ?
C00Q C00Y 1.408(10) . ?
C00Q C01S 1.483(10) . ?
C00R C019 1.380(10) . ?
C00S H00A 0.9800 . ?
C00S H00B 0.9800 . ?
C00S H00C 0.9800 . ?
C00S C01K 1.525(11) . ?
C00T H00T 0.9500 . ?
C00T C00W 1.405(11) . ?
C00T C00X 1.391(11) . ?
C00U C022 1.389(11) . ?
C00V C012 1.464(11) . ?
C00V C014 1.457(10) . ?
C00V C01A 1.403(10) . ?
C00W C02P 1.547(11) . ?
C00X C02R 1.528(11) . ?
C00Y H00Y 0.9500 . ?
C00Y C011 1.389(10) . ?
C00Z C012 1.418(10) . ?
C00Z C01F 1.385(10) . ?
C00Z C01X 1.478(11) . ?
C010 H010 0.9500 . ?
C010 C02J 1.372(10) . ?
C011 C01G 1.474(10) . ?
C011 C024 1.379(11) . ?
C013 H013 0.9500 . ?
C013 C01W 1.393(10) . ?
C014 C02O 1.397(12) . ?
C015 C024 1.373(10) . ?
C015 C02V 1.469(11) . ?
C016 C01A 1.396(10) . ?
C016 C01F 1.390(11) . ?
C016 C01M 1.477(10) . ?
C017 C01K 1.541(9) . ?
C017 C033 1.417(9) . ?
C018 C033 1.392(10) . ?
C019 C02L 1.389(10) . ?
C01A H01A 0.9500 . ?
C01B H01B 0.9500 . ?
C01B C02G 1.367(12) . ?
C01C H01C 0.9500 . ?
C01C C01X 1.383(11) . ?
C01C C02D 1.397(11) . ?
C01D C01P 1.384(11) . ?
C01D C01Y 1.470(10) . ?
C01D C02K 1.409(11) . ?
C01E H01E 0.9500 . ?
C01E C031 1.368(12) . ?
C01G C01Z 1.401(11) . ?
C01G C028 1.411(12) . ?
C01H C01Y 1.395(10) . ?
C01I H01D 0.9800 . ?
C01I H01F 0.9800 . ?
C01I H01G 0.9800 . ?
C01J C01R 1.429(11) . ?
C01J C02X 1.384(11) . ?
C01K C02W 1.536(13) . ?
C01K C03G 1.517(12) . ?
C01L H01L 0.9500 . ?
C01L C01V 1.392(11) . ?
C01L C02T 1.368(12) . ?
C01M C01Q 1.377(11) . ?
C01M C02Z 1.444(11) . ?
C01N H01H 0.9800 . ?
C01N H01I 0.9800 . ?
C01N H01J 0.9800 . ?
C01O H01O 0.9500 . ?
C01O C03C 1.370(10) . ?
C01P H01P 0.9500 . ?
C01P C032 1.388(12) . ?
C01Q H01Q 0.9500 . ?
C01Q C036 1.378(11) . ?
C01R C027 1.392(11) . ?
C01R C02L 1.442(11) . ?
C01S C03A 1.380(12) . ?
C01T H01T 0.9500 . ?
C01T C029 1.368(11) . ?
C01T C037 1.376(12) . ?
C01U H01U 0.9500 . ?
C01U C030 1.383(11) . ?
C01V C01X 1.424(10) . ?
C01W H01W 0.9500 . ?
C01W C02C 1.374(12) . ?
C01Y C020 1.377(11) . ?
C01Z H01Z 0.9500 . ?
C01Z C02U 1.397(11) . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C021 C02M 1.374(12) . ?
C021 C02V 1.378(12) . ?
C022 H022 0.9500 . ?
C022 C02C 1.385(12) . ?
C023 H023 0.9500 . ?
C023 C02L 1.390(11) . ?
C025 H02B 0.9800 . ?
C025 H02D 0.9800 . ?
C025 H02G 0.9800 . ?
C026 H026 0.9500 . ?
C026 C028 1.384(11) . ?
C026 C039 1.392(13) . ?
C027 H027 0.9500 . ?
C027 C02A 1.383(12) . ?
C02A H02A 0.9500 . ?
C02A C02F 1.377(13) . ?
C02B H02H 0.9500 . ?
C02B C02Q 1.365(12) . ?
C02C H02C 0.9500 . ?
C02D H02K 0.9500 . ?
C02D C02T 1.406(11) . ?
C02E H02E 0.9500 . ?
C02E C02J 1.398(11) . ?
C02E C02S 1.352(11) . ?
C02F H02F 0.9500 . ?
C02F C02X 1.385(12) . ?
C02G H02L 0.9500 . ?
C02G C02N 1.389(12) . ?
C02H H02M 0.9500 . ?
C02H C034 1.360(13) . ?
C02H C03D 1.390(11) . ?
C02I H02I 0.9500 . ?
C02I C02K 1.386(11) . ?
C02I C03B 1.375(12) . ?
C02J H02J 0.9500 . ?
C02M H02N 0.9500 . ?
C02M C034 1.393(13) . ?
C02N H02O 0.9500 . ?
C02N C03A 1.387(11) . ?
C02O H02P 0.9500 . ?
C02O C035 1.375(11) . ?
C02P C03F 1.542(12) . ?
C02P C03H 1.527(12) . ?
C02P C03I 1.525(13) . ?
C02Q H02Q 0.9500 . ?
C02Q C035 1.383(12) . ?
C02R C038 1.514(14) . ?
C02R C03J 1.531(13) . ?
C02R C03K 1.543(14) . ?
C02S H02S 0.9500 . ?
C02T H02T 0.9500 . ?
C02U H02U 0.9500 . ?
C02U C039 1.369(14) . ?
C02V C03D 1.433(10) . ?
C02W H02R 0.9800 . ?
C02W H02V 0.9800 . ?
C02W H02W 0.9800 . ?
C02X H02X 0.9500 . ?
C02Y H02Y 0.9500 . ?
C02Y C02Z 1.364(10) . ?
C02Y C03E 1.378(12) . ?
C030 H030 0.9500 . ?
C030 C037 1.385(12) . ?
C031 H031 0.9500 . ?
C031 C03C 1.383(12) . ?
C032 H032 0.9500 . ?
C032 C03B 1.394(13) . ?
C033 H033 0.9500 . ?
C034 H034 0.9500 . ?
C035 H035 0.9500 . ?
C036 H036 0.9500 . ?
C036 C03E 1.393(13) . ?
C037 H037 0.9500 . ?
C038 H03A 0.9800 . ?
C038 H03B 0.9800 . ?
C038 H03C 0.9800 . ?
C039 H039 0.9500 . ?
C03A H03U 0.9500 . ?
C03B H03D 0.9500 . ?
C03C H03E 0.9500 . ?
C03E H03V 0.9500 . ?
C03F H03F 0.9800 . ?
C03F H03G 0.9800 . ?
C03F H03H 0.9800 . ?
C03G H03W 0.9800 . ?
C03G H03X 0.9800 . ?
C03G H03Y 0.9800 . ?
C03H H03I 0.9800 . ?
C03H H03J 0.9800 . ?
C03H H03K 0.9800 . ?
C03I H03L 0.9800 . ?
C03I H03M 0.9800 . ?
C03I H03N 0.9800 . ?
C03J H03O 0.9800 . ?
C03J H03P 0.9800 . ?
C03J H03Q 0.9800 . ?
C03K H03R 0.9800 . ?
C03K H03S 0.9800 . ?
C03K H03T 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
O006 Ir01 O005 86.61(19) . . ?
N007 Ir01 O005 93.2(2) . . ?
N007 Ir01 O006 85.9(2) . . ?
N008 Ir01 O005 83.9(2) . . ?
N008 Ir01 O006 93.7(2) . . ?
N008 Ir01 N007 177.1(2) . . ?
C009 Ir01 O005 170.0(2) . . ?
C009 Ir01 O006 84.9(2) . . ?
C009 Ir01 N007 81.0(2) . . ?
C009 Ir01 N008 101.8(2) . . ?
C00A Ir01 O005 88.1(2) . . ?
C00A Ir01 O006 173.1(2) . . ?
C00A Ir01 N007 98.9(2) . . ?
C00A Ir01 N008 81.3(2) . . ?
C00A Ir01 C009 100.7(3) . . ?
O004 Ir02 O003 87.41(19) . . ?
N00B Ir02 O003 84.0(2) . . ?
N00B Ir02 O004 92.2(2) . . ?
N00B Ir02 N00C 174.4(2) . . ?
N00C Ir02 O003 93.2(2) . . ?
N00C Ir02 O004 82.8(2) . . ?
C00K Ir02 O003 172.3(3) . . ?
C00K Ir02 O004 87.5(2) . . ?
C00K Ir02 N00B 101.9(3) . . ?
C00K Ir02 N00C 80.5(3) . . ?
C00K Ir02 C012 99.0(3) . . ?
C012 Ir02 O003 86.7(2) . . ?
C012 Ir02 O004 171.4(3) . . ?
C012 Ir02 N00B 81.0(3) . . ?
C012 Ir02 N00C 103.7(3) . . ?
C017 O003 Ir02 126.3(5) . . ?
C018 O004 Ir02 126.5(4) . . ?
C00X O005 Ir01 127.1(5) . . ?
C00W O006 Ir01 127.5(5) . . ?
C00M N007 Ir01 115.1(4) . . ?
C01O N007 Ir01 125.3(5) . . ?
C01O N007 C00M 119.6(6) . . ?
C00G N008 Ir01 114.0(4) . . ?
C010 N008 Ir01 126.1(5) . . ?
C010 N008 C00G 119.6(6) . . ?
C00L C009 Ir01 111.3(5) . . ?
C00R C009 Ir01 131.7(5) . . ?
C00R C009 C00L 115.0(6) . . ?
C00F C00A Ir01 110.9(4) . . ?
C00H C00A Ir01 134.0(5) . . ?
C00H C00A C00F 114.8(6) . . ?
C014 N00B Ir02 115.4(5) . . ?
C014 N00B C02B 119.9(7) . . ?
C02B N00B Ir02 124.4(6) . . ?
C01B N00C Ir02 124.6(6) . . ?
C01B N00C C01S 119.6(7) . . ?
C01S N00C Ir02 115.0(5) . . ?
C00U N00D C01J 146.1(7) . . ?
C019 N00D C00U 106.6(6) . . ?
C019 N00D C01J 106.8(6) . . ?
C01H N00E C029 108.4(6) . . ?
C01H N00E C02K 106.7(6) . . ?
C029 N00E C02K 144.7(7) . . ?
C00G C00F C00A 114.0(6) . . ?
C020 C00F C00A 124.4(6) . . ?
C020 C00F C00G 121.5(6) . . ?
N008 C00G C00F 113.4(6) . . ?
N008 C00G C02S 118.0(7) . . ?
C02S C00G C00F 128.3(7) . . ?
C00A C00H C00P 142.2(7) . . ?
C01H C00H C00A 115.3(6) . . ?
C01H C00H C00P 102.5(6) . . ?
C018 C00I C01I 108.7(6) . . ?
C01N C00I C018 114.2(6) . . ?
C01N C00I C01I 109.0(7) . . ?
C01N C00I C025 109.1(7) . . ?
C025 C00I C018 105.0(6) . . ?
C025 C00I C01I 110.8(7) . . ?
C01F N00J C01V 107.2(6) . . ?
C01F N00J C02Z 107.5(7) . . ?
C01V N00J C02Z 145.1(7) . . ?
C00Q C00K Ir02 112.3(5) . . ?
C00Q C00K C015 114.5(7) . . ?
C015 C00K Ir02 132.7(6) . . ?
C009 C00L C00M 113.0(6) . . ?
C023 C00L C009 125.4(6) . . ?
C023 C00L C00M 121.5(6) . . ?
N007 C00M C00L 113.6(6) . . ?
N007 C00M C01E 119.3(7) . . ?
C01E C00M C00L 126.9(7) . . ?
C00U C00N C00R 107.4(6) . . ?
C013 C00N C00R 134.3(7) . . ?
C013 C00N C00U 118.1(7) . . ?
C024 N00O C028 107.4(7) . . ?
C024 N00O C03D 106.6(6) . . ?
C03D N00O C028 145.1(7) . . ?
C01U C00P C00H 133.6(7) . . ?
C01U C00P C029 117.9(7) . . ?
C029 C00P C00H 108.3(6) . . ?
C00K C00Q C01S 114.2(6) . . ?
C00Y C00Q C00K 126.7(7) . . ?
C00Y C00Q C01S 119.0(7) . . ?
C009 C00R C00N 141.7(7) . . ?
C019 C00R C009 114.8(6) . . ?
C019 C00R C00N 103.5(6) . . ?
H00A C00S H00B 109.5 . . ?
H00A C00S H00C 109.5 . . ?
H00B C00S H00C 109.5 . . ?
C01K C00S H00A 109.5 . . ?
C01K C00S H00B 109.5 . . ?
C01K C00S H00C 109.5 . . ?
C00W C00T H00T 116.2 . . ?
C00X C00T H00T 116.2 . . ?
C00X C00T C00W 127.5(7) . . ?
N00D C00U C00N 108.1(6) . . ?
C022 C00U N00D 130.1(8) . . ?
C022 C00U C00N 121.8(7) . . ?
C014 C00V C012 114.0(7) . . ?
C01A C00V C012 127.1(7) . . ?
C01A C00V C014 118.7(8) . . ?
O006 C00W C00T 125.9(7) . . ?
O006 C00W C02P 113.1(6) . . ?
C00T C00W C02P 121.0(6) . . ?
O005 C00X C00T 125.3(7) . . ?
O005 C00X C02R 113.9(7) . . ?
C00T C00X C02R 120.7(7) . . ?
C00Q C00Y H00Y 121.2 . . ?
C011 C00Y C00Q 117.7(7) . . ?
C011 C00Y H00Y 121.2 . . ?
C012 C00Z C01X 142.1(7) . . ?
C01F C00Z C012 115.1(7) . . ?
C01F C00Z C01X 102.8(6) . . ?
N008 C010 H010 118.4 . . ?
N008 C010 C02J 123.2(7) . . ?
C02J C010 H010 118.4 . . ?
C00Y C011 C01G 142.2(8) . . ?
C024 C011 C00Y 113.5(7) . . ?
C024 C011 C01G 104.3(7) . . ?
C00V C012 Ir02 111.6(5) . . ?
C00Z C012 Ir02 134.0(6) . . ?
C00Z C012 C00V 114.2(6) . . ?
C00N C013 H013 120.1 . . ?
C00N C013 C01W 119.7(8) . . ?
C01W C013 H013 120.1 . . ?
N00B C014 C00V 113.7(7) . . ?
N00B C014 C02O 118.9(7) . . ?
C02O C014 C00V 127.2(7) . . ?
C00K C015 C02V 142.0(7) . . ?
C024 C015 C00K 114.4(7) . . ?
C024 C015 C02V 103.4(6) . . ?
C01A C016 C01M 141.4(8) . . ?
C01F C016 C01A 114.3(7) . . ?
C01F C016 C01M 104.3(7) . . ?
O003 C017 C01K 112.3(6) . . ?
O003 C017 C033 127.1(6) . . ?
C033 C017 C01K 120.4(6) . . ?
O004 C018 C00I 112.8(6) . . ?
O004 C018 C033 126.8(6) . . ?
C033 C018 C00I 120.4(6) . . ?
N00D C019 C00R 114.3(6) . . ?
N00D C019 C02L 112.9(7) . . ?
C00R C019 C02L 132.7(7) . . ?
C00V C01A H01A 121.4 . . ?
C016 C01A C00V 117.1(8) . . ?
C016 C01A H01A 121.4 . . ?
N00C C01B H01B 118.8 . . ?
N00C C01B C02G 122.4(8) . . ?
C02G C01B H01B 118.8 . . ?
C01X C01C H01C 120.6 . . ?
C01X C01C C02D 118.7(7) . . ?
C02D C01C H01C 120.6 . . ?
C01P C01D C01Y 132.6(8) . . ?
C01P C01D C02K 119.1(7) . . ?
C02K C01D C01Y 108.3(6) . . ?
C00M C01E H01E 119.6 . . ?
C031 C01E C00M 120.7(8) . . ?
C031 C01E H01E 119.6 . . ?
N00J C01F C00Z 114.4(7) . . ?
N00J C01F C016 113.7(7) . . ?
C00Z C01F C016 131.8(7) . . ?
C01Z C01G C011 132.7(8) . . ?
C01Z C01G C028 119.6(7) . . ?
C028 C01G C011 107.7(7) . . ?
N00E C01H C00H 114.1(7) . . ?
N00E C01H C01Y 114.4(7) . . ?
C00H C01H C01Y 131.4(7) . . ?
C00I C01I H01D 109.5 . . ?
C00I C01I H01F 109.5 . . ?
C00I C01I H01G 109.5 . . ?
H01D C01I H01F 109.5 . . ?
H01D C01I H01G 109.5 . . ?
H01F C01I H01G 109.5 . . ?
N00D C01J C01R 107.6(7) . . ?
C02X C01J N00D 130.2(8) . . ?
C02X C01J C01R 122.2(7) . . ?
C00S C01K C017 114.7(6) . . ?
C00S C01K C02W 107.6(7) . . ?
C02W C01K C017 105.5(7) . . ?
C03G C01K C00S 110.0(7) . . ?
C03G C01K C017 108.8(7) . . ?
C03G C01K C02W 110.2(8) . . ?
C01V C01L H01L 121.3 . . ?
C02T C01L H01L 121.3 . . ?
C02T C01L C01V 117.5(7) . . ?
C01Q C01M C016 134.2(8) . . ?
C01Q C01M C02Z 119.4(7) . . ?
C02Z C01M C016 106.3(7) . . ?
C00I C01N H01H 109.5 . . ?
C00I C01N H01I 109.5 . . ?
C00I C01N H01J 109.5 . . ?
H01H C01N H01I 109.5 . . ?
H01H C01N H01J 109.5 . . ?
H01I C01N H01J 109.5 . . ?
N007 C01O H01O 118.8 . . ?
N007 C01O C03C 122.5(7) . . ?
C03C C01O H01O 118.8 . . ?
C01D C01P H01P 120.9 . . ?
C01D C01P C032 118.2(8) . . ?
C032 C01P H01P 120.9 . . ?
C01M C01Q H01Q 120.4 . . ?
C01M C01Q C036 119.2(9) . . ?
C036 C01Q H01Q 120.4 . . ?
C01J C01R C02L 108.0(7) . . ?
C027 C01R C01J 118.4(7) . . ?
C027 C01R C02L 133.6(8) . . ?
N00C C01S C00Q 112.6(7) . . ?
N00C C01S C03A 119.4(7) . . ?
C03A C01S C00Q 128.0(7) . . ?
C029 C01T H01T 120.9 . . ?
C029 C01T C037 118.2(8) . . ?
C037 C01T H01T 120.9 . . ?
C00P C01U H01U 120.5 . . ?
C030 C01U C00P 119.1(8) . . ?
C030 C01U H01U 120.5 . . ?
N00J C01V C01X 107.9(7) . . ?
C01L C01V N00J 129.6(7) . . ?
C01L C01V C01X 122.4(8) . . ?
C013 C01W H01W 119.5 . . ?
C02C C01W C013 120.9(8) . . ?
C02C C01W H01W 119.5 . . ?
C01C C01X C00Z 133.5(6) . . ?
C01C C01X C01V 118.9(7) . . ?
C01V C01X C00Z 107.6(7) . . ?
C01H C01Y C01D 102.8(7) . . ?
C020 C01Y C01D 143.7(7) . . ?
C020 C01Y C01H 113.3(7) . . ?
C01G C01Z H01Z 121.1 . . ?
C02U C01Z C01G 117.8(9) . . ?
C02U C01Z H01Z 121.1 . . ?
C00F C020 H020 120.4 . . ?
C01Y C020 C00F 119.2(7) . . ?
C01Y C020 H020 120.4 . . ?
C02M C021 H021 119.6 . . ?
C02M C021 C02V 120.9(8) . . ?
C02V C021 H021 119.6 . . ?
C00U C022 H022 121.3 . . ?
C02C C022 C00U 117.4(8) . . ?
C02C C022 H022 121.3 . . ?
C00L C023 H023 120.6 . . ?
C02L C023 C00L 118.9(6) . . ?
C02L C023 H023 120.6 . . ?
N00O C024 C011 112.7(6) . . ?
C015 C024 N00O 114.5(7) . . ?
C015 C024 C011 132.6(7) . . ?
C00I C025 H02B 109.5 . . ?
C00I C025 H02D 109.5 . . ?
C00I C025 H02G 109.5 . . ?
H02B C025 H02D 109.5 . . ?
H02B C025 H02G 109.5 . . ?
H02D C025 H02G 109.5 . . ?
C028 C026 H026 121.7 . . ?
C028 C026 C039 116.5(9) . . ?
C039 C026 H026 121.7 . . ?
C01R C027 H027 120.6 . . ?
C02A C027 C01R 118.9(8) . . ?
C02A C027 H027 120.6 . . ?
N00O C028 C01G 107.8(6) . . ?
C026 C028 N00O 129.9(8) . . ?
C026 C028 C01G 122.3(8) . . ?
N00E C029 C00P 106.7(6) . . ?
C01T C029 N00E 131.0(8) . . ?
C01T C029 C00P 122.3(8) . . ?
C027 C02A H02A 119.2 . . ?
C02F C02A C027 121.6(8) . . ?
C02F C02A H02A 119.2 . . ?
N00B C02B H02H 118.6 . . ?
N00B C02B C02Q 122.8(8) . . ?
C02Q C02B H02H 118.6 . . ?
C01W C02C C022 121.9(8) . . ?
C01W C02C H02C 119.0 . . ?
C022 C02C H02C 119.0 . . ?
C01C C02D H02K 119.5 . . ?
C01C C02D C02T 121.1(8) . . ?
C02T C02D H02K 119.5 . . ?
C02J C02E H02E 120.5 . . ?
C02S C02E H02E 120.5 . . ?
C02S C02E C02J 118.9(7) . . ?
C02A C02F H02F 119.1 . . ?
C02A C02F C02X 121.7(8) . . ?
C02X C02F H02F 119.1 . . ?
C01B C02G H02L 120.7 . . ?
C01B C02G C02N 118.7(8) . . ?
C02N C02G H02L 120.7 . . ?
C034 C02H H02M 121.2 . . ?
C034 C02H C03D 117.6(8) . . ?
C03D C02H H02M 121.2 . . ?
C02K C02I H02I 121.9 . . ?
C03B C02I H02I 121.9 . . ?
C03B C02I C02K 116.2(8) . . ?
C010 C02J C02E 118.1(7) . . ?
C010 C02J H02J 120.9 . . ?
C02E C02J H02J 120.9 . . ?
C01D C02K N00E 107.7(7) . . ?
C02I C02K N00E 129.1(8) . . ?
C02I C02K C01D 123.3(7) . . ?
C019 C02L C01R 104.7(7) . . ?
C019 C02L C023 112.5(7) . . ?
C023 C02L C01R 142.6(7) . . ?
C021 C02M H02N 119.9 . . ?
C021 C02M C034 120.3(9) . . ?
C034 C02M H02N 119.9 . . ?
C02G C02N H02O 120.6 . . ?
C03A C02N C02G 118.9(9) . . ?
C03A C02N H02O 120.6 . . ?
C014 C02O H02P 120.0 . . ?
C035 C02O C014 120.1(8) . . ?
C035 C02O H02P 120.0 . . ?
C03F C02P C00W 107.6(7) . . ?
C03H C02P C00W 114.6(7) . . ?
C03H C02P C03F 108.8(8) . . ?
C03I C02P C00W 106.9(7) . . ?
C03I C02P C03F 109.3(8) . . ?
C03I C02P C03H 109.5(9) . . ?
C02B C02Q H02Q 121.2 . . ?
C02B C02Q C035 117.5(8) . . ?
C035 C02Q H02Q 121.2 . . ?
C00X C02R C03J 106.9(7) . . ?
C00X C02R C03K 106.9(8) . . ?
C038 C02R C00X 115.1(8) . . ?
C038 C02R C03J 111.3(9) . . ?
C038 C02R C03K 108.3(9) . . ?
C03J C02R C03K 107.9(9) . . ?
C00G C02S H02S 118.9 . . ?
C02E C02S C00G 122.1(8) . . ?
C02E C02S H02S 118.9 . . ?
C01L C02T C02D 121.4(8) . . ?
C01L C02T H02T 119.3 . . ?
C02D C02T H02T 119.3 . . ?
C01Z C02U H02U 119.4 . . ?
C039 C02U C01Z 121.2(9) . . ?
C039 C02U H02U 119.4 . . ?
C021 C02V C015 135.1(7) . . ?
C021 C02V C03D 117.1(8) . . ?
C03D C02V C015 107.7(7) . . ?
C01K C02W H02R 109.5 . . ?
C01K C02W H02V 109.5 . . ?
C01K C02W H02W 109.5 . . ?
H02R C02W H02V 109.5 . . ?
H02R C02W H02W 109.5 . . ?
H02V C02W H02W 109.5 . . ?
C01J C02X C02F 117.2(8) . . ?
C01J C02X H02X 121.4 . . ?
C02F C02X H02X 121.4 . . ?
C02Z C02Y H02Y 120.8 . . ?
C02Z C02Y C03E 118.5(9) . . ?
C03E C02Y H02Y 120.8 . . ?
N00J C02Z C01M 108.1(6) . . ?
C02Y C02Z N00J 131.2(8) . . ?
C02Y C02Z C01M 120.7(8) . . ?
C01U C030 H030 119.3 . . ?
C01U C030 C037 121.5(8) . . ?
C037 C030 H030 119.3 . . ?
C01E C031 H031 120.3 . . ?
C01E C031 C03C 119.4(7) . . ?
C03C C031 H031 120.3 . . ?
C01P C032 H032 119.3 . . ?
C01P C032 C03B 121.3(8) . . ?
C03B C032 H032 119.3 . . ?
C017 C033 H033 117.3 . . ?
C018 C033 C017 125.5(6) . . ?
C018 C033 H033 117.3 . . ?
C02H C034 C02M 121.8(9) . . ?
C02H C034 H034 119.1 . . ?
C02M C034 H034 119.1 . . ?
C02O C035 C02Q 120.7(9) . . ?
C02O C035 H035 119.7 . . ?
C02Q C035 H035 119.7 . . ?
C01Q C036 H036 119.7 . . ?
C01Q C036 C03E 120.6(8) . . ?
C03E C036 H036 119.7 . . ?
C01T C037 C030 120.9(8) . . ?
C01T C037 H037 119.5 . . ?
C030 C037 H037 119.5 . . ?
C02R C038 H03A 109.5 . . ?
C02R C038 H03B 109.5 . . ?
C02R C038 H03C 109.5 . . ?
H03A C038 H03B 109.5 . . ?
H03A C038 H03C 109.5 . . ?
H03B C038 H03C 109.5 . . ?
C026 C039 H039 118.7 . . ?
C02U C039 C026 122.6(8) . . ?
C02U C039 H039 118.7 . . ?
C01S C03A C02N 121.0(8) . . ?
C01S C03A H03U 119.5 . . ?
C02N C03A H03U 119.5 . . ?
C02I C03B C032 121.9(8) . . ?
C02I C03B H03D 119.0 . . ?
C032 C03B H03D 119.0 . . ?
C01O C03C C031 118.5(8) . . ?
C01O C03C H03E 120.8 . . ?
C031 C03C H03E 120.8 . . ?
N00O C03D C02V 107.8(7) . . ?
C02H C03D N00O 130.0(8) . . ?
C02H C03D C02V 122.2(8) . . ?
C02Y C03E C036 121.6(8) . . ?
C02Y C03E H03V 119.2 . . ?
C036 C03E H03V 119.2 . . ?
C02P C03F H03F 109.5 . . ?
C02P C03F H03G 109.5 . . ?
C02P C03F H03H 109.5 . . ?
H03F C03F H03G 109.5 . . ?
H03F C03F H03H 109.5 . . ?
H03G C03F H03H 109.5 . . ?
C01K C03G H03W 109.5 . . ?
C01K C03G H03X 109.5 . . ?
C01K C03G H03Y 109.5 . . ?
H03W C03G H03X 109.5 . . ?
H03W C03G H03Y 109.5 . . ?
H03X C03G H03Y 109.5 . . ?
C02P C03H H03I 109.5 . . ?
C02P C03H H03J 109.5 . . ?
C02P C03H H03K 109.5 . . ?
H03I C03H H03J 109.5 . . ?
H03I C03H H03K 109.5 . . ?
H03J C03H H03K 109.5 . . ?
C02P C03I H03L 109.5 . . ?
C02P C03I H03M 109.5 . . ?
C02P C03I H03N 109.5 . . ?
H03L C03I H03M 109.5 . . ?
H03L C03I H03N 109.5 . . ?
H03M C03I H03N 109.5 . . ?
C02R C03J H03O 109.5 . . ?
C02R C03J H03P 109.5 . . ?
C02R C03J H03Q 109.5 . . ?
H03O C03J H03P 109.5 . . ?
H03O C03J H03Q 109.5 . . ?
H03P C03J H03Q 109.5 . . ?
C02R C03K H03R 109.5 . . ?
C02R C03K H03S 109.5 . . ?
C02R C03K H03T 109.5 . . ?
H03R C03K H03S 109.5 . . ?
H03R C03K H03T 109.5 . . ?
H03S C03K H03T 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
Ir01 O005 C00X C00T -3.9(11) . . . . ?
Ir01 O005 C00X C02R 177.6(5) . . . . ?
Ir01 O006 C00W C00T -0.3(11) . . . . ?
Ir01 O006 C00W C02P 178.8(5) . . . . ?
Ir01 N007 C00M C00L -7.2(8) . . . . ?
Ir01 N007 C00M C01E 177.2(5) . . . . ?
Ir01 N007 C01O C03C -174.8(6) . . . . ?
Ir01 N008 C00G C00F -11.7(7) . . . . ?
Ir01 N008 C00G C02S 174.2(5) . . . . ?
Ir01 N008 C010 C02J -172.3(6) . . . . ?
Ir01 C009 C00L C00M 24.5(7) . . . . ?
Ir01 C009 C00L C023 -158.3(6) . . . . ?
Ir01 C009 C00R C00N -28.6(14) . . . . ?
Ir01 C009 C00R C019 152.7(6) . . . . ?
Ir01 C00A C00F C00G 22.9(7) . . . . ?
Ir01 C00A C00F C020 -160.6(6) . . . . ?
Ir01 C00A C00H C00P -20.7(14) . . . . ?
Ir01 C00A C00H C01H 159.1(6) . . . . ?
Ir02 O003 C017 C01K -173.9(5) . . . . ?
Ir02 O003 C017 C033 1.6(12) . . . . ?
Ir02 O004 C018 C00I -179.3(5) . . . . ?
Ir02 O004 C018 C033 1.8(12) . . . . ?
Ir02 N00B C014 C00V 15.4(8) . . . . ?
Ir02 N00B C014 C02O -169.2(6) . . . . ?
Ir02 N00B C02B C02Q 170.1(6) . . . . ?
Ir02 N00C C01B C02G 169.9(6) . . . . ?
Ir02 N00C C01S C00Q 14.1(8) . . . . ?
Ir02 N00C C01S C03A -169.2(6) . . . . ?
Ir02 C00K C00Q C00Y 163.5(6) . . . . ?
Ir02 C00K C00Q C01S -19.1(8) . . . . ?
Ir02 C00K C015 C024 -164.6(6) . . . . ?
Ir02 C00K C015 C02V 9.0(15) . . . . ?
O003 C017 C01K C00S -177.7(7) . . . . ?
O003 C017 C01K C02W 64.2(10) . . . . ?
O003 C017 C01K C03G -54.0(10) . . . . ?
O003 C017 C033 C018 4.6(14) . . . . ?
O004 C018 C033 C017 -6.5(14) . . . . ?
O005 C00X C02R C038 -178.0(9) . . . . ?
O005 C00X C02R C03J -53.7(11) . . . . ?
O005 C00X C02R C03K 61.7(9) . . . . ?
O006 C00W C02P C03F -56.1(9) . . . . ?
O006 C00W C02P C03H -177.2(8) . . . . ?
O006 C00W C02P C03I 61.3(9) . . . . ?
N007 C00M C01E C031 -1.5(12) . . . . ?
N007 C01O C03C C031 -2.8(13) . . . . ?
N008 C00G C02S C02E -1.0(11) . . . . ?
N008 C010 C02J C02E -1.3(12) . . . . ?
C009 C00L C00M N007 -11.3(9) . . . . ?
C009 C00L C00M C01E 163.8(7) . . . . ?
C009 C00L C023 C02L 0.2(11) . . . . ?
C009 C00R C019 N00D -177.3(6) . . . . ?
C009 C00R C019 C02L 5.7(12) . . . . ?
C00A C00F C00G N008 -7.4(9) . . . . ?
C00A C00F C00G C02S 166.1(7) . . . . ?
C00A C00F C020 C01Y -4.4(11) . . . . ?
C00A C00H C00P C01U -6.7(16) . . . . ?
C00A C00H C00P C029 179.2(9) . . . . ?
C00A C00H C01H N00E -178.0(6) . . . . ?
C00A C00H C01H C01Y 6.2(12) . . . . ?
N00B C014 C02O C035 -2.7(12) . . . . ?
N00B C02B C02Q C035 -0.5(12) . . . . ?
N00C C01B C02G C02N -2.5(12) . . . . ?
N00C C01S C03A C02N -0.8(12) . . . . ?
N00D C00U C022 C02C 177.5(8) . . . . ?
N00D C019 C02L C01R -0.1(9) . . . . ?
N00D C019 C02L C023 -175.2(6) . . . . ?
N00D C01J C01R C027 -179.7(7) . . . . ?
N00D C01J C01R C02L -1.7(8) . . . . ?
N00D C01J C02X C02F -179.5(8) . . . . ?
N00E C01H C01Y C01D 3.2(9) . . . . ?
N00E C01H C01Y C020 -172.6(7) . . . . ?
C00F C00A C00H C00P 166.9(9) . . . . ?
C00F C00A C00H C01H -13.4(9) . . . . ?
C00F C00G C02S C02E -174.1(8) . . . . ?
C00G N008 C010 C02J 2.0(11) . . . . ?
C00G C00F C020 C01Y 171.8(7) . . . . ?
C00H C00A C00F C00G -162.8(6) . . . . ?
C00H C00A C00F C020 13.6(10) . . . . ?
C00H C00P C01U C030 -176.6(8) . . . . ?
C00H C00P C029 N00E -0.7(8) . . . . ?
C00H C00P C029 C01T 177.3(7) . . . . ?
C00H C01H C01Y C01D 179.0(8) . . . . ?
C00H C01H C01Y C020 3.2(12) . . . . ?
C00I C018 C033 C017 174.7(7) . . . . ?
N00J C01V C01X C00Z 0.8(8) . . . . ?
N00J C01V C01X C01C 178.7(7) . . . . ?
C00K C00Q C00Y C011 3.9(11) . . . . ?
C00K C00Q C01S N00C 3.3(9) . . . . ?
C00K C00Q C01S C03A -173.0(8) . . . . ?
C00K C015 C024 N00O 175.6(6) . . . . ?
C00K C015 C024 C011 1.7(12) . . . . ?
C00K C015 C02V C021 10.1(17) . . . . ?
C00K C015 C02V C03D -173.0(9) . . . . ?
C00L C009 C00R C00N 169.3(8) . . . . ?
C00L C009 C00R C019 -9.4(9) . . . . ?
C00L C00M C01E C031 -176.4(8) . . . . ?
C00L C023 C02L C019 -4.6(10) . . . . ?
C00L C023 C02L C01R -176.8(9) . . . . ?
C00M N007 C01O C03C 2.4(12) . . . . ?
C00M C00L C023 C02L 177.2(7) . . . . ?
C00M C01E C031 C03C 1.2(13) . . . . ?
C00N C00R C019 N00D 3.6(8) . . . . ?
C00N C00R C019 C02L -173.5(8) . . . . ?
C00N C00U C022 C02C -1.0(12) . . . . ?
C00N C013 C01W C02C -0.6(12) . . . . ?
C00P C00H C01H N00E 1.9(9) . . . . ?
C00P C00H C01H C01Y -173.9(8) . . . . ?
C00P C01U C030 C037 2.7(13) . . . . ?
C00Q C00K C015 C024 5.8(9) . . . . ?
C00Q C00K C015 C02V 179.5(9) . . . . ?
C00Q C00Y C011 C01G -175.0(9) . . . . ?
C00Q C00Y C011 C024 3.6(10) . . . . ?
C00Q C01S C03A C02N 175.3(8) . . . . ?
C00R C009 C00L C00M -169.8(6) . . . . ?
C00R C009 C00L C023 7.4(10) . . . . ?
C00R C00N C00U N00D -1.2(8) . . . . ?
C00R C00N C00U C022 177.5(7) . . . . ?
C00R C00N C013 C01W -175.1(8) . . . . ?
C00R C019 C02L C01R 177.0(8) . . . . ?
C00R C019 C02L C023 1.9(12) . . . . ?
C00T C00W C02P C03F 123.1(9) . . . . ?
C00T C00W C02P C03H 1.9(12) . . . . ?
C00T C00W C02P C03I -119.6(9) . . . . ?
C00T C00X C02R C038 3.4(13) . . . . ?
C00T C00X C02R C03J 127.6(9) . . . . ?
C00T C00X C02R C03K -117.0(9) . . . . ?
C00U N00D C019 C00R -4.4(9) . . . . ?
C00U N00D C019 C02L 173.2(6) . . . . ?
C00U N00D C01J C01R -168.3(10) . . . . ?
C00U N00D C01J C02X 12.0(17) . . . . ?
C00U C00N C00R C009 179.9(9) . . . . ?
C00U C00N C00R C019 -1.3(8) . . . . ?
C00U C00N C013 C01W -1.6(11) . . . . ?
C00U C022 C02C C01W -1.3(14) . . . . ?
C00V C014 C02O C035 172.0(8) . . . . ?
C00W C00T C00X O005 1.4(14) . . . . ?
C00W C00T C00X C02R 179.9(8) . . . . ?
C00X C00T C00W O006 0.9(14) . . . . ?
C00X C00T C00W C02P -178.1(8) . . . . ?
C00Y C00Q C01S N00C -179.1(6) . . . . ?
C00Y C00Q C01S C03A 4.5(12) . . . . ?
C00Y C011 C01G C01Z 1.8(17) . . . . ?
C00Y C011 C01G C028 178.7(10) . . . . ?
C00Y C011 C024 N00O 179.2(6) . . . . ?
C00Y C011 C024 C015 -6.9(12) . . . . ?
C010 N008 C00G C00F 173.3(6) . . . . ?
C010 N008 C00G C02S -0.8(10) . . . . ?
C011 C01G C01Z C02U 176.1(8) . . . . ?
C011 C01G C028 N00O 1.6(8) . . . . ?
C011 C01G C028 C026 -177.0(7) . . . . ?
C012 C00V C014 N00B -0.7(9) . . . . ?
C012 C00V C014 C02O -175.6(7) . . . . ?
C012 C00V C01A C016 2.3(11) . . . . ?
C012 C00Z C01F N00J 179.4(6) . . . . ?
C012 C00Z C01F C016 0.7(12) . . . . ?
C012 C00Z C01X C01C 3.5(16) . . . . ?
C012 C00Z C01X C01V -179.1(9) . . . . ?
C013 C00N C00R C009 -6.1(16) . . . . ?
C013 C00N C00R C019 172.7(8) . . . . ?
C013 C00N C00U N00D -176.3(6) . . . . ?
C013 C00N C00U C022 2.4(11) . . . . ?
C013 C01W C02C C022 2.2(14) . . . . ?
C014 N00B C02B C02Q -2.5(11) . . . . ?
C014 C00V C012 Ir02 -14.1(8) . . . . ?
C014 C00V C012 C00Z 170.3(6) . . . . ?
C014 C00V C01A C016 -173.4(7) . . . . ?
C014 C02O C035 C02Q -0.3(13) . . . . ?
C015 C00K C00Q C00Y -8.9(11) . . . . ?
C015 C00K C00Q C01S 168.5(6) . . . . ?
C015 C02V C03D N00O -1.3(8) . . . . ?
C015 C02V C03D C02H 178.5(7) . . . . ?
C016 C01M C01Q C036 175.6(8) . . . . ?
C016 C01M C02Z N00J -0.4(8) . . . . ?
C016 C01M C02Z C02Y -178.9(7) . . . . ?
C019 N00D C00U C00N 3.3(8) . . . . ?
C019 N00D C00U C022 -175.3(8) . . . . ?
C019 N00D C01J C01R 1.6(8) . . . . ?
C019 N00D C01J C02X -178.1(8) . . . . ?
C01A C00V C012 Ir02 170.1(6) . . . . ?
C01A C00V C012 C00Z -5.6(11) . . . . ?
C01A C00V C014 N00B 175.5(6) . . . . ?
C01A C00V C014 C02O 0.6(12) . . . . ?
C01A C016 C01F N00J 177.2(6) . . . . ?
C01A C016 C01F C00Z -4.1(12) . . . . ?
C01A C016 C01M C01Q 7.0(17) . . . . ?
C01A C016 C01M C02Z -177.5(10) . . . . ?
C01B N00C C01S C00Q -175.6(6) . . . . ?
C01B N00C C01S C03A 1.1(11) . . . . ?
C01B C02G C02N C03A 2.7(12) . . . . ?
C01C C02D C02T C01L -0.4(13) . . . . ?
C01D C01P C032 C03B -0.7(12) . . . . ?
C01D C01Y C020 C00F -177.0(10) . . . . ?
C01E C031 C03C C01O 0.9(13) . . . . ?
C01F N00J C01V C01L 179.9(7) . . . . ?
C01F N00J C01V C01X -0.5(8) . . . . ?
C01F N00J C02Z C01M -0.8(8) . . . . ?
C01F N00J C02Z C02Y 177.5(8) . . . . ?
C01F C00Z C012 Ir02 -170.6(5) . . . . ?
C01F C00Z C012 C00V 3.8(9) . . . . ?
C01F C00Z C01X C01C -178.2(8) . . . . ?
C01F C00Z C01X C01V -0.8(8) . . . . ?
C01F C016 C01A C00V 2.3(10) . . . . ?
C01F C016 C01M C01Q -174.1(9) . . . . ?
C01F C016 C01M C02Z 1.4(8) . . . . ?
C01G C011 C024 N00O -1.6(8) . . . . ?
C01G C011 C024 C015 172.3(8) . . . . ?
C01G C01Z C02U C039 0.3(13) . . . . ?
C01H N00E C029 C00P 1.9(8) . . . . ?
C01H N00E C029 C01T -175.9(9) . . . . ?
C01H N00E C02K C01D 1.4(9) . . . . ?
C01H N00E C02K C02I -178.7(8) . . . . ?
C01H C00H C00P C01U 173.5(8) . . . . ?
C01H C00H C00P C029 -0.6(8) . . . . ?
C01H C01Y C020 C00F -3.9(10) . . . . ?
C01I C00I C018 O004 -48.4(9) . . . . ?
C01I C00I C018 C033 130.6(8) . . . . ?
C01J N00D C00U C00N 173.2(10) . . . . ?
C01J N00D C00U C022 -5.4(18) . . . . ?
C01J N00D C019 C00R -178.6(6) . . . . ?
C01J N00D C019 C02L -1.0(9) . . . . ?
C01J C01R C027 C02A -0.6(11) . . . . ?
C01J C01R C02L C019 1.1(8) . . . . ?
C01J C01R C02L C023 173.7(10) . . . . ?
C01K C017 C033 C018 179.7(8) . . . . ?
C01L C01V C01X C00Z -179.6(7) . . . . ?
C01L C01V C01X C01C -1.7(11) . . . . ?
C01M C016 C01A C00V -178.9(9) . . . . ?
C01M C016 C01F N00J -2.0(9) . . . . ?
C01M C016 C01F C00Z 176.7(8) . . . . ?
C01M C01Q C036 C03E 0.9(13) . . . . ?
C01N C00I C018 O004 -170.4(7) . . . . ?
C01N C00I C018 C033 8.7(11) . . . . ?
C01O N007 C00M C00L 175.3(6) . . . . ?
C01O N007 C00M C01E -0.2(10) . . . . ?
C01P C01D C01Y C01H 177.5(8) . . . . ?
C01P C01D C01Y C020 -9.0(17) . . . . ?
C01P C01D C02K N00E -179.1(7) . . . . ?
C01P C01D C02K C02I 0.9(12) . . . . ?
C01P C032 C03B C02I 1.7(14) . . . . ?
C01Q C01M C02Z N00J 175.9(7) . . . . ?
C01Q C01M C02Z C02Y -2.7(12) . . . . ?
C01Q C036 C03E C02Y -0.4(14) . . . . ?
C01R C01J C02X C02F 0.9(12) . . . . ?
C01R C027 C02A C02F 0.3(13) . . . . ?
C01S N00C C01B C02G 0.6(11) . . . . ?
C01S C00Q C00Y C011 -173.4(7) . . . . ?
C01U C00P C029 N00E -176.0(6) . . . . ?
C01U C00P C029 C01T 2.0(11) . . . . ?
C01U C030 C037 C01T -1.5(14) . . . . ?
C01V N00J C01F C00Z 0.0(9) . . . . ?
C01V N00J C01F C016 178.9(6) . . . . ?
C01V N00J C02Z C01M -175.9(9) . . . . ?
C01V N00J C02Z C02Y 2.5(17) . . . . ?
C01V C01L C02T C02D -0.3(12) . . . . ?
C01X C00Z C012 Ir02 7.6(14) . . . . ?
C01X C00Z C012 C00V -178.0(9) . . . . ?
C01X C00Z C01F N00J 0.5(8) . . . . ?
C01X C00Z C01F C016 -178.1(8) . . . . ?
C01X C01C C02D C02T 0.0(12) . . . . ?
C01Y C01D C01P C032 179.9(8) . . . . ?
C01Y C01D C02K N00E 0.6(9) . . . . ?
C01Y C01D C02K C02I -179.4(7) . . . . ?
C01Z C01G C028 N00O 179.0(7) . . . . ?
C01Z C01G C028 C026 0.4(12) . . . . ?
C01Z C02U C039 C026 0.0(14) . . . . ?
C020 C00F C00G N008 176.1(6) . . . . ?
C020 C00F C00G C02S -10.5(12) . . . . ?
C021 C02M C034 C02H -2.3(14) . . . . ?
C021 C02V C03D N00O 176.2(7) . . . . ?
C021 C02V C03D C02H -3.9(11) . . . . ?
C023 C00L C00M N007 171.3(6) . . . . ?
C023 C00L C00M C01E -13.6(12) . . . . ?
C024 N00O C028 C01G -2.5(8) . . . . ?
C024 N00O C028 C026 175.9(8) . . . . ?
C024 N00O C03D C02H -178.8(8) . . . . ?
C024 N00O C03D C02V 1.1(8) . . . . ?
C024 C011 C01G C01Z -176.9(8) . . . . ?
C024 C011 C01G C028 0.0(8) . . . . ?
C024 C015 C02V C021 -175.8(9) . . . . ?
C024 C015 C02V C03D 1.1(8) . . . . ?
C025 C00I C018 O004 70.2(9) . . . . ?
C025 C00I C018 C033 -110.8(8) . . . . ?
C027 C01R C02L C019 178.6(8) . . . . ?
C027 C01R C02L C023 -8.8(18) . . . . ?
C027 C02A C02F C02X 0.7(14) . . . . ?
C028 N00O C024 C011 2.6(9) . . . . ?
C028 N00O C024 C015 -172.4(6) . . . . ?
C028 N00O C03D C02H -12.2(17) . . . . ?
C028 N00O C03D C02V 167.7(10) . . . . ?
C028 C01G C01Z C02U -0.5(11) . . . . ?
C028 C026 C039 C02U -0.1(13) . . . . ?
C029 N00E C01H C00H -2.5(9) . . . . ?
C029 N00E C01H C01Y 174.1(7) . . . . ?
C029 N00E C02K C01D -173.8(10) . . . . ?
C029 N00E C02K C02I 6.2(17) . . . . ?
C029 C00P C01U C030 -2.9(11) . . . . ?
C029 C01T C037 C030 0.5(14) . . . . ?
C02A C02F C02X C01J -1.3(13) . . . . ?
C02B N00B C014 C00V -171.3(6) . . . . ?
C02B N00B C014 C02O 4.0(10) . . . . ?
C02B C02Q C035 C02O 1.8(13) . . . . ?
C02D C01C C01X C00Z 178.1(8) . . . . ?
C02D C01C C01X C01V 1.0(11) . . . . ?
C02G C02N C03A C01S -1.1(13) . . . . ?
C02J C02E C02S C00G 1.6(12) . . . . ?
C02K N00E C01H C00H -179.5(7) . . . . ?
C02K N00E C01H C01Y -3.0(9) . . . . ?
C02K N00E C029 C00P 177.0(10) . . . . ?
C02K N00E C029 C01T -0.8(17) . . . . ?
C02K C01D C01P C032 -0.6(11) . . . . ?
C02K C01D C01Y C01H -2.1(8) . . . . ?
C02K C01D C01Y C020 171.4(10) . . . . ?
C02K C02I C03B C032 -1.3(13) . . . . ?
C02L C01R C027 C02A -177.9(8) . . . . ?
C02M C021 C02V C015 -179.2(8) . . . . ?
C02M C021 C02V C03D 4.2(12) . . . . ?
C02S C02E C02J C010 -0.5(12) . . . . ?
C02T C01L C01V N00J -179.1(7) . . . . ?
C02T C01L C01V C01X 1.4(11) . . . . ?
C02V C015 C024 N00O -0.4(8) . . . . ?
C02V C015 C024 C011 -174.2(8) . . . . ?
C02V C021 C02M C034 -1.3(14) . . . . ?
C02X C01J C01R C027 0.0(11) . . . . ?
C02X C01J C01R C02L 178.0(7) . . . . ?
C02Z N00J C01F C00Z -177.1(6) . . . . ?
C02Z N00J C01F C016 1.8(9) . . . . ?
C02Z N00J C01V C01L -5.0(16) . . . . ?
C02Z N00J C01V C01X 174.6(9) . . . . ?
C02Z C01M C01Q C036 0.6(12) . . . . ?
C02Z C02Y C03E C036 -1.7(13) . . . . ?
C033 C017 C01K C00S 6.5(11) . . . . ?
C033 C017 C01K C02W -111.7(9) . . . . ?
C033 C017 C01K C03G 130.2(8) . . . . ?
C034 C02H C03D N00O -179.5(8) . . . . ?
C034 C02H C03D C02V 0.6(12) . . . . ?
C037 C01T C029 N00E 176.6(8) . . . . ?
C037 C01T C029 C00P -0.8(13) . . . . ?
C039 C026 C028 N00O -178.3(8) . . . . ?
C039 C026 C028 C01G -0.1(12) . . . . ?
C03B C02I C02K N00E -180.0(8) . . . . ?
C03B C02I C02K C01D 0.0(12) . . . . ?
C03D N00O C024 C011 174.7(6) . . . . ?
C03D N00O C024 C015 -0.4(9) . . . . ?
C03D N00O C028 C01G -169.1(10) . . . . ?
C03D N00O C028 C026 9.3(16) . . . . ?
C03D C02H C034 C02M 2.5(13) . . . . ?
C03E C02Y C02Z N00J -175.0(8) . . . . ?
C03E C02Y C02Z C01M 3.2(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method Sublimation
