# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_20191210li_fanjian2_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1971475'
loop_
_audit_author_name
_audit_author_address
'Yue Zhao'
;Coordination Chemistry Institute, State Key Laboratory of Coordination Chemistry
China
;
_audit_update_record             
;
2019-12-12 deposited with the CCDC.	2020-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H41 F2 Ir N2 O2'
_chemical_formula_weight         872.00

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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0952(6)
_cell_length_b                   13.4585(7)
_cell_length_c                   13.6646(7)
_cell_angle_alpha                81.077(2)
_cell_angle_beta                 75.686(2)
_cell_angle_gamma                87.203(2)
_cell_volume                     1953.07(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      28.26

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    3.466
_shelx_estimated_absorpt_T_min   0.681
_shelx_estimated_absorpt_T_max   0.746
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14730
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.449
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             6806
_reflns_number_gt                6437
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0110P)²+0.4891P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6806
_refine_ls_number_parameters     475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0206
_refine_ls_wR_factor_ref         0.0501
_refine_ls_wR_factor_gt          0.0489
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_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_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
C1 C 0.2914(3) 0.5967(2) 0.2653(2) 0.0301(6) Uani 1 1 d . . . . .
C2 C 0.1810(3) 0.5489(2) 0.3214(2) 0.0383(7) Uani 1 1 d . . . . .
H2 H 0.116336 0.586054 0.356588 0.046 Uiso 1 1 calc R U . . .
C3 C 0.1678(3) 0.4462(2) 0.3247(3) 0.0476(9) Uani 1 1 d . . . . .
H3 H 0.094041 0.415497 0.362580 0.057 Uiso 1 1 calc R U . . .
C4 C 0.2620(3) 0.3882(2) 0.2728(3) 0.0468(9) Uani 1 1 d . . . . .
H4 H 0.250009 0.319875 0.275009 0.056 Uiso 1 1 calc R U . . .
C5 C 0.3732(3) 0.4316(2) 0.2180(2) 0.0396(8) Uani 1 1 d . . . . .
C6 C 0.4787(4) 0.3749(2) 0.1568(3) 0.0517(10) Uani 1 1 d . . . . .
H6A H 0.479802 0.306177 0.190967 0.062 Uiso 1 1 calc R U . . .
H6B H 0.463470 0.372676 0.090219 0.062 Uiso 1 1 calc R U . . .
C7 C 0.6040(4) 0.4205(2) 0.1424(3) 0.0530(10) Uani 1 1 d . . . . .
H7A H 0.664361 0.389245 0.091644 0.064 Uiso 1 1 calc R U . . .
H7B H 0.629486 0.406351 0.206213 0.064 Uiso 1 1 calc R U . . .
C8 C 0.6043(3) 0.5333(2) 0.1089(2) 0.0378(7) Uani 1 1 d . . . . .
C9 C 0.6988(3) 0.5852(3) 0.0433(2) 0.0414(8) Uani 1 1 d . . . . .
H9 H 0.768092 0.551112 0.010236 0.050 Uiso 1 1 calc R U . . .
C10 C 0.6936(3) 0.6913(2) 0.0243(2) 0.0338(7) Uani 1 1 d . . . . .
C11 C 0.7867(3) 0.7493(3) -0.0488(2) 0.0412(8) Uani 1 1 d . . . . .
H11 H 0.855068 0.717893 -0.086741 0.049 Uiso 1 1 calc R U . . .
C12 C 0.7756(3) 0.8500(3) -0.0629(2) 0.0393(7) Uani 1 1 d . . . . .
C13 C 0.6759(3) 0.9013(2) -0.0081(2) 0.0383(7) Uani 1 1 d . . . . .
H13 H 0.672094 0.971179 -0.019132 0.046 Uiso 1 1 calc R U . . .
C14 C 0.5837(3) 0.8473(2) 0.0621(2) 0.0330(7) Uani 1 1 d . . . . .
H14 H 0.516142 0.880817 0.098538 0.040 Uiso 1 1 calc R U . . .
C15 C 0.5899(3) 0.7417(2) 0.0799(2) 0.0292(6) Uani 1 1 d . . . . .
C16 C 0.4981(3) 0.5872(2) 0.1567(2) 0.0286(6) Uani 1 1 d . . . . .
C17 C 0.3869(3) 0.5349(2) 0.2164(2) 0.0307(6) Uani 1 1 d . . . . .
C18 C 0.2432(3) 0.7853(2) 0.1483(2) 0.0286(6) Uani 1 1 d . . . . .
C19 C 0.2730(3) 0.7809(2) 0.0436(2) 0.0341(7) Uani 1 1 d . . . . .
H19 H 0.348737 0.753074 0.013073 0.041 Uiso 1 1 calc R U . . .
C20 C 0.1905(3) 0.8175(2) -0.0152(2) 0.0429(8) Uani 1 1 d . . . . .
H20 H 0.212311 0.813851 -0.084741 0.051 Uiso 1 1 calc R U . . .
C21 C 0.0768(3) 0.8594(2) 0.0266(2) 0.0430(8) Uani 1 1 d . . . . .
H21 H 0.023091 0.883268 -0.014505 0.052 Uiso 1 1 calc R U . . .
C22 C 0.0431(3) 0.8657(2) 0.1304(2) 0.0364(7) Uani 1 1 d . . . . .
C23 C -0.0829(3) 0.9019(3) 0.1843(3) 0.0478(9) Uani 1 1 d . . . . .
H23A H -0.139197 0.845402 0.205744 0.057 Uiso 1 1 calc R U . . .
H23B H -0.115491 0.950413 0.136701 0.057 Uiso 1 1 calc R U . . .
C24 C -0.0795(3) 0.9500(3) 0.2766(3) 0.0446(8) Uani 1 1 d . . . . .
H24A H -0.044639 1.016715 0.253645 0.053 Uiso 1 1 calc R U . . .
H24B H -0.163980 0.957503 0.316505 0.053 Uiso 1 1 calc R U . . .
C25 C -0.0039(3) 0.8902(2) 0.3447(2) 0.0333(7) Uani 1 1 d . . . . .
C26 C -0.0280(3) 0.8906(2) 0.4467(2) 0.0389(7) Uani 1 1 d . . . . .
H26 H -0.094593 0.928062 0.478866 0.047 Uiso 1 1 calc R U . . .
C27 C 0.0488(3) 0.8336(2) 0.5045(2) 0.0348(7) Uani 1 1 d . . . . .
C28 C 0.0245(3) 0.8291(3) 0.6120(2) 0.0438(8) Uani 1 1 d . . . . .
H28 H -0.042753 0.863792 0.647254 0.053 Uiso 1 1 calc R U . . .
C29 C 0.1009(3) 0.7736(3) 0.6615(2) 0.0474(8) Uani 1 1 d . . . . .
C30 C 0.1995(3) 0.7175(3) 0.6138(2) 0.0473(8) Uani 1 1 d . . . . .
H30 H 0.247747 0.677845 0.651813 0.057 Uiso 1 1 calc R U . . .
C31 C 0.2255(3) 0.7208(2) 0.5097(2) 0.0381(7) Uani 1 1 d . . . . .
H31 H 0.291717 0.683433 0.476898 0.046 Uiso 1 1 calc R U . . .
C32 C 0.1519(3) 0.7807(2) 0.4525(2) 0.0310(6) Uani 1 1 d . . . . .
C33 C 0.0996(3) 0.8352(2) 0.2966(2) 0.0297(6) Uani 1 1 d . . . . .
C34 C 0.1289(3) 0.8311(2) 0.1881(2) 0.0289(6) Uani 1 1 d . . . . .
C35 C 0.6860(3) 0.6017(3) 0.3657(3) 0.0501(9) Uani 1 1 d . . . . .
H35A H 0.623010 0.563049 0.352192 0.075 Uiso 1 1 calc R U . . .
H35B H 0.737663 0.557857 0.400746 0.075 Uiso 1 1 calc R U . . .
H35C H 0.735980 0.634725 0.302345 0.075 Uiso 1 1 calc R U . . .
C36 C 0.7257(3) 0.7408(2) 0.4527(3) 0.0490(9) Uani 1 1 d . . . . .
H36A H 0.778814 0.696299 0.485590 0.073 Uiso 1 1 calc R U . . .
H36B H 0.687914 0.789058 0.496176 0.073 Uiso 1 1 calc R U . . .
H36C H 0.773956 0.775168 0.389283 0.073 Uiso 1 1 calc R U . . .
C37 C 0.5452(3) 0.6284(2) 0.5333(2) 0.0438(8) Uani 1 1 d . . . . .
H37A H 0.478185 0.593703 0.520836 0.066 Uiso 1 1 calc R U . . .
H37B H 0.511827 0.678016 0.576595 0.066 Uiso 1 1 calc R U . . .
H37C H 0.595634 0.581163 0.566250 0.066 Uiso 1 1 calc R U . . .
C38 C 0.6246(3) 0.6801(2) 0.4319(2) 0.0296(6) Uani 1 1 d . . . . .
C39 C 0.5366(2) 0.7442(2) 0.37562(19) 0.0251(6) Uani 1 1 d . . . . .
C40 C 0.5430(3) 0.8492(2) 0.3553(2) 0.0294(6) Uani 1 1 d . . . . .
H40 H 0.600926 0.878875 0.380208 0.035 Uiso 1 1 calc R U . . .
C41 C 0.4720(2) 0.91404(19) 0.30165(19) 0.0257(6) Uani 1 1 d . . . . .
C42 C 0.4781(3) 1.0286(2) 0.2950(2) 0.0317(6) Uani 1 1 d . . . . .
C43 C 0.5235(5) 1.0726(3) 0.1824(3) 0.0833(16) Uani 1 1 d . . . . .
H43A H 0.533200 1.143935 0.176338 0.125 Uiso 1 1 calc R U . . .
H43B H 0.463783 1.059136 0.146020 0.125 Uiso 1 1 calc R U . . .
H43C H 0.601978 1.042295 0.154180 0.125 Uiso 1 1 calc R U . . .
C44 C 0.5649(4) 1.0654(3) 0.3519(3) 0.0629(12) Uani 1 1 d . . . . .
H44A H 0.648757 1.045274 0.323000 0.094 Uiso 1 1 calc R U . . .
H44B H 0.540956 1.036725 0.422653 0.094 Uiso 1 1 calc R U . . .
H44C H 0.559835 1.137413 0.345935 0.094 Uiso 1 1 calc R U . . .
C45 C 0.3470(4) 1.0658(3) 0.3377(4) 0.0737(13) Uani 1 1 d . . . . .
H45A H 0.317522 1.034443 0.407133 0.111 Uiso 1 1 calc R U . . .
H45B H 0.293139 1.049034 0.297557 0.111 Uiso 1 1 calc R U . . .
H45C H 0.347344 1.137466 0.335290 0.111 Uiso 1 1 calc R U . . .
F1 F 0.86385(18) 0.90597(16) -0.13471(15) 0.0571(5) Uani 1 1 d . . . . .
F2 F 0.0806(2) 0.77022(19) 0.76467(14) 0.0719(7) Uani 1 1 d . . . . .
Ir01 Ir 0.34132(2) 0.73876(2) 0.25089(2) 0.02351(4) Uani 1 1 d . . . . .
N1 N 0.4937(2) 0.68763(17) 0.14809(17) 0.0272(5) Uani 1 1 d . . . . .
N2 N 0.1802(2) 0.78569(17) 0.34717(17) 0.0272(5) Uani 1 1 d . . . . .
O1 O 0.39786(17) 0.88803(13) 0.25250(13) 0.0261(4) Uani 1 1 d . . . . .
O2 O 0.45838(17) 0.69185(13) 0.35303(13) 0.0263(4) Uani 1 1 d . . . . .


_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
C1 C2 1.400(4) . ?
C1 C17 1.413(4) . ?
C1 Ir01 1.983(3) . ?
C2 C3 1.391(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.389(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(5) . ?
C4 H4 0.9300 . ?
C5 C17 1.403(4) . ?
C5 C6 1.509(5) . ?
C6 C7 1.504(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.516(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.343(5) . ?
C8 C16 1.422(4) . ?
C9 C10 1.412(4) . ?
C9 H9 0.9300 . ?
C10 C15 1.418(4) . ?
C10 C11 1.414(5) . ?
C11 C12 1.343(5) . ?
C11 H11 0.9300 . ?
C12 F1 1.363(4) . ?
C12 C13 1.392(4) . ?
C13 C14 1.365(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.406(4) . ?
C14 H14 0.9300 . ?
C15 N1 1.383(4) . ?
C16 N1 1.339(3) . ?
C16 C17 1.446(4) . ?
C18 C19 1.397(4) . ?
C18 C34 1.403(4) . ?
C18 Ir01 1.990(3) . ?
C19 C20 1.387(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.382(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.389(4) . ?
C21 H21 0.9300 . ?
C22 C34 1.400(4) . ?
C22 C23 1.507(4) . ?
C23 C24 1.514(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.517(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.354(4) . ?
C25 C33 1.412(4) . ?
C26 C27 1.421(4) . ?
C26 H26 0.9300 . ?
C27 C32 1.413(4) . ?
C27 C28 1.418(4) . ?
C28 C29 1.341(4) . ?
C28 H28 0.9300 . ?
C29 F2 1.366(3) . ?
C29 C30 1.383(4) . ?
C30 C31 1.374(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.408(4) . ?
C31 H31 0.9300 . ?
C32 N2 1.387(3) . ?
C33 N2 1.351(3) . ?
C33 C34 1.447(4) . ?
C35 C38 1.522(4) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C38 1.524(4) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.529(4) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.540(3) . ?
C39 O2 1.267(3) . ?
C39 C40 1.399(4) . ?
C40 C41 1.393(3) . ?
C40 H40 0.9300 . ?
C41 O1 1.274(3) . ?
C41 C42 1.535(4) . ?
C42 C45 1.519(4) . ?
C42 C44 1.521(4) . ?
C42 C43 1.528(4) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
Ir01 N1 2.078(2) . ?
Ir01 N2 2.076(2) . ?
Ir01 O1 2.1385(18) . ?
Ir01 O2 2.1392(17) . ?

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
C2 C1 C17 116.6(3) . . ?
C2 C1 Ir01 129.9(2) . . ?
C17 C1 Ir01 113.4(2) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C17 117.9(3) . . ?
C4 C5 C6 123.6(3) . . ?
C17 C5 C6 118.4(3) . . ?
C7 C6 C5 113.5(3) . . ?
C7 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C6 C7 C8 112.8(3) . . ?
C6 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C6 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C16 118.7(3) . . ?
C9 C8 C7 125.2(3) . . ?
C16 C8 C7 116.1(3) . . ?
C8 C9 C10 120.4(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C15 118.6(3) . . ?
C9 C10 C11 122.7(3) . . ?
C15 C10 C11 118.7(3) . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 F1 119.6(3) . . ?
C11 C12 C13 123.0(3) . . ?
F1 C12 C13 117.4(3) . . ?
C14 C13 C12 119.0(3) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 120.7(3) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
N1 C15 C14 120.2(2) . . ?
N1 C15 C10 120.5(3) . . ?
C14 C15 C10 119.3(3) . . ?
N1 C16 C8 122.8(3) . . ?
N1 C16 C17 116.2(2) . . ?
C8 C16 C17 120.9(3) . . ?
C5 C17 C1 123.3(3) . . ?
C5 C17 C16 121.3(3) . . ?
C1 C17 C16 115.2(2) . . ?
C19 C18 C34 116.3(2) . . ?
C19 C18 Ir01 129.4(2) . . ?
C34 C18 Ir01 114.25(19) . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 121.9(3) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C34 117.7(3) . . ?
C21 C22 C23 123.4(3) . . ?
C34 C22 C23 118.8(3) . . ?
C22 C23 C24 112.9(3) . . ?
C22 C23 H23A 109.0 . . ?
C24 C23 H23A 109.0 . . ?
C22 C23 H23B 109.0 . . ?
C24 C23 H23B 109.0 . . ?
H23A C23 H23B 107.8 . . ?
C25 C24 C23 113.5(3) . . ?
C25 C24 H24A 108.9 . . ?
C23 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C23 C24 H24B 108.9 . . ?
H24A C24 H24B 107.7 . . ?
C26 C25 C33 119.4(3) . . ?
C26 C25 C24 123.5(3) . . ?
C33 C25 C24 117.1(3) . . ?
C25 C26 C27 119.8(3) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C32 118.5(3) . . ?
C26 C27 C28 121.7(3) . . ?
C32 C27 C28 119.8(3) . . ?
C29 C28 C27 118.4(3) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C28 C29 F2 119.2(3) . . ?
C28 C29 C30 123.5(3) . . ?
F2 C29 C30 117.4(3) . . ?
C31 C30 C29 119.3(3) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 120.1(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
N2 C32 C31 119.9(2) . . ?
N2 C32 C27 121.2(2) . . ?
C31 C32 C27 118.9(3) . . ?
N2 C33 C25 122.9(3) . . ?
N2 C33 C34 115.3(2) . . ?
C25 C33 C34 121.7(2) . . ?
C22 C34 C18 123.8(3) . . ?
C22 C34 C33 120.6(3) . . ?
C18 C34 C33 115.6(2) . . ?
C38 C35 H35A 109.5 . . ?
C38 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C38 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C38 C36 H36A 109.5 . . ?
C38 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C38 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 C35 108.9(3) . . ?
C36 C38 C39 113.7(2) . . ?
C35 C38 C39 107.5(2) . . ?
C36 C38 C37 109.3(3) . . ?
C35 C38 C37 110.0(3) . . ?
C39 C38 C37 107.5(2) . . ?
O2 C39 C40 125.0(2) . . ?
O2 C39 C38 112.8(2) . . ?
C40 C39 C38 122.2(2) . . ?
C41 C40 C39 127.0(3) . . ?
C41 C40 H40 116.5 . . ?
C39 C40 H40 116.5 . . ?
O1 C41 C40 125.9(2) . . ?
O1 C41 C42 112.5(2) . . ?
C40 C41 C42 121.6(2) . . ?
C45 C42 C44 108.9(3) . . ?
C45 C42 C43 110.2(3) . . ?
C44 C42 C43 107.4(3) . . ?
C45 C42 C41 107.1(3) . . ?
C44 C42 C41 115.5(2) . . ?
C43 C42 C41 107.7(2) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C1 Ir01 C18 93.10(11) . . ?
C1 Ir01 N1 81.16(11) . . ?
C18 Ir01 N1 95.69(10) . . ?
C1 Ir01 N2 96.22(11) . . ?
C18 Ir01 N2 80.71(10) . . ?
N1 Ir01 N2 175.46(8) . . ?
C1 Ir01 O1 173.53(8) . . ?
C18 Ir01 O1 92.70(9) . . ?
N1 Ir01 O1 101.12(8) . . ?
N2 Ir01 O1 81.89(8) . . ?
C1 Ir01 O2 88.68(9) . . ?
C18 Ir01 O2 175.98(9) . . ?
N1 Ir01 O2 81.01(7) . . ?
N2 Ir01 O2 102.70(8) . . ?
O1 Ir01 O2 85.72(7) . . ?
C16 N1 C15 118.4(2) . . ?
C16 N1 Ir01 112.16(19) . . ?
C15 N1 Ir01 129.27(18) . . ?
C33 N2 C32 117.8(2) . . ?
C33 N2 Ir01 113.27(18) . . ?
C32 N2 Ir01 128.62(18) . . ?
C41 O1 Ir01 127.11(16) . . ?
C39 O2 Ir01 127.57(16) . . ?

_refine_diff_density_max         0.373
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.071




####################################################################### 
# 
# 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_20191212zh_fj_ir1_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1971605'
loop_
_audit_author_name
_audit_author_address
'Yue Zhao'
;Coordination Chemistry Institute, State Key Laboratory of Coordination Chemistry
China
;
_audit_update_record             
;
2019-12-12 deposited with the CCDC.	2020-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H43 Ir N2 O2'
_chemical_formula_weight         836.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -5.7005 5.2682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

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

_cell_length_a                   10.0140(6)
_cell_length_b                   36.547(2)
_cell_length_c                   10.1148(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.633(2)
_cell_angle_gamma                90
_cell_volume                     3612.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      3.90
_cell_measurement_theta_max      54.03

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    4.945
_shelx_estimated_absorpt_T_min   0.588
_shelx_estimated_absorpt_T_max   0.665
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      190(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42599
_diffrn_reflns_av_unetI/netI     0.0903
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.103
_diffrn_reflns_theta_max         52.997
_diffrn_reflns_theta_full        52.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             12545
_reflns_number_gt                10420
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_max     0.974
_reflns_Friedel_fraction_full    0.974

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1050P)²+14.8391P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.23(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         12545
_refine_ls_number_parameters     902
_refine_ls_number_restraints     668
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0671
_refine_ls_wR_factor_ref         0.1783
_refine_ls_wR_factor_gt          0.1631
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
C1 C 0.2763(13) 0.3419(4) -0.0667(11) 0.041(4) Uani 1 1 d G U . . .
C2 C 0.3970(12) 0.3511(4) -0.1054(13) 0.043(4) Uani 1 1 d G U . . .
H2 H 0.463836 0.365604 -0.047473 0.051 Uiso 1 1 calc R U . . .
C3 C 0.4199(11) 0.3389(4) -0.2288(14) 0.038(4) Uani 1 1 d G U . . .
H3 H 0.502369 0.345153 -0.255171 0.045 Uiso 1 1 calc R U . . .
C4 C 0.3221(13) 0.3176(4) -0.3135(11) 0.034(4) Uani 1 1 d G U . . .
H4 H 0.337721 0.309306 -0.397794 0.041 Uiso 1 1 calc R U . . .
C5 C 0.2014(11) 0.3085(4) -0.2748(12) 0.033(4) Uani 1 1 d G U . . .
C17 C 0.1785(11) 0.3206(4) -0.1514(13) 0.030(3) Uani 1 1 d G U . . .
C6 C 0.097(2) 0.2844(6) -0.362(2) 0.037(4) Uani 1 1 d . U . . .
H6A H 0.117416 0.258534 -0.335858 0.045 Uiso 1 1 calc R U . . .
H6B H 0.102807 0.287309 -0.457566 0.045 Uiso 1 1 calc R U . . .
C7 C -0.048(2) 0.2936(6) -0.347(2) 0.030(4) Uani 1 1 d . U . . .
H7A H -0.076314 0.317027 -0.394374 0.036 Uiso 1 1 calc R U . . .
H7B H -0.111151 0.274376 -0.392715 0.036 Uiso 1 1 calc R U . . .
C8 C -0.063(2) 0.2970(6) -0.201(2) 0.028(3) Uani 1 1 d . U . . .
C9 C -0.178(2) 0.2915(6) -0.153(2) 0.037(4) Uani 1 1 d . U . . .
H9 H -0.259708 0.283472 -0.213392 0.044 Uiso 1 1 calc R U . . .
C10 C -0.179(2) 0.2974(5) -0.021(2) 0.031(3) Uani 1 1 d . U . . .
C11 C -0.299(3) 0.2917(6) 0.037(2) 0.038(4) Uani 1 1 d . U . . .
H11 H -0.382418 0.284243 -0.021667 0.046 Uiso 1 1 calc R U . . .
C12 C -0.297(2) 0.2966(6) 0.166(2) 0.038(4) Uani 1 1 d . U . . .
H12 H -0.378086 0.292782 0.198511 0.046 Uiso 1 1 calc R U . . .
C13 C -0.175(2) 0.3073(6) 0.257(2) 0.039(4) Uani 1 1 d . U . . .
H13 H -0.172286 0.309613 0.351174 0.047 Uiso 1 1 calc R U . . .
C14 C -0.060(2) 0.3144(6) 0.208(2) 0.035(4) Uani 1 1 d . U . . .
H14 H 0.021191 0.322333 0.269184 0.042 Uiso 1 1 calc R U . . .
C15 C -0.0594(18) 0.3103(5) 0.071(2) 0.028(3) Uani 1 1 d . U . . .
C16 C 0.055(2) 0.3124(6) -0.106(2) 0.030(3) Uani 1 1 d . U . . .
C18 C -0.233(3) 0.3962(9) -0.123(3) 0.076(8) Uani 1 1 d . U . . .
H18A H -0.176686 0.375767 -0.142173 0.114 Uiso 1 1 calc R U . . .
H18B H -0.294720 0.404020 -0.207839 0.114 Uiso 1 1 calc R U . . .
H18C H -0.287621 0.388238 -0.058878 0.114 Uiso 1 1 calc R U . . .
C19 C -0.091(3) 0.4462(9) -0.180(3) 0.070(8) Uani 1 1 d . U . . .
H19A H -0.048684 0.469795 -0.151209 0.105 Uiso 1 1 calc R U . . .
H19B H -0.169734 0.449967 -0.256316 0.105 Uiso 1 1 calc R U . . .
H19C H -0.024574 0.430166 -0.209134 0.105 Uiso 1 1 calc R U . . .
C20 C -0.234(3) 0.4546(10) -0.016(3) 0.076(8) Uani 1 1 d . U . . .
H20A H -0.261278 0.444726 0.064632 0.115 Uiso 1 1 calc DR U . . .
H20B H -0.315986 0.458283 -0.088068 0.115 Uiso 1 1 calc R U . . .
H20C H -0.187411 0.478052 0.006865 0.115 Uiso 1 1 calc R U . . .
C21 C -0.140(2) 0.4284(7) -0.062(2) 0.039(4) Uani 1 1 d . U . . .
C22 C -0.025(2) 0.4134(6) 0.039(2) 0.034(4) Uani 1 1 d . U . . .
C23 C -0.012(2) 0.4210(6) 0.175(2) 0.039(4) Uani 1 1 d . U . . .
H23 H -0.067709 0.440452 0.194846 0.047 Uiso 1 1 calc DR U . . .
C24 C 0.072(2) 0.4039(6) 0.290(2) 0.034(3) Uani 1 1 d . U . . .
C25 C 0.076(2) 0.4163(6) 0.431(2) 0.043(4) Uani 1 1 d . U . . .
C26 C 0.031(3) 0.3847(9) 0.513(3) 0.067(7) Uani 1 1 d . U . . .
H26A H -0.067729 0.381193 0.483533 0.100 Uiso 1 1 calc R U . . .
H26B H 0.054673 0.390726 0.609350 0.100 Uiso 1 1 calc R U . . .
H26C H 0.078571 0.362185 0.496776 0.100 Uiso 1 1 calc R U . . .
C27 C -0.009(4) 0.4486(9) 0.448(3) 0.078(8) Uani 1 1 d . U . . .
H27A H 0.019526 0.469786 0.401524 0.116 Uiso 1 1 calc R U . . .
H27B H 0.002545 0.454142 0.544709 0.116 Uiso 1 1 calc R U . . .
H27C H -0.105481 0.443179 0.409190 0.116 Uiso 1 1 calc R U . . .
C28 C 0.226(3) 0.4220(10) 0.506(3) 0.069(8) Uani 1 1 d . U . . .
H28A H 0.280454 0.400637 0.492041 0.104 Uiso 1 1 calc R U . . .
H28B H 0.230377 0.425277 0.602712 0.104 Uiso 1 1 calc R U . . .
H28C H 0.262869 0.443879 0.469998 0.104 Uiso 1 1 calc R U . . .
C29 C 0.340(2) 0.3260(6) 0.231(2) 0.030(3) Uani 1 1 d . U . . .
C30 C 0.3374(19) 0.2880(6) 0.257(2) 0.030(4) Uani 1 1 d . U . . .
H30 H 0.268626 0.273485 0.201749 0.036 Uiso 1 1 calc R U . . .
C31 C 0.4296(19) 0.2714(6) 0.3584(19) 0.032(4) Uani 1 1 d . U . . .
H31 H 0.426163 0.245715 0.370920 0.038 Uiso 1 1 calc R U . . .
C32 C 0.529(2) 0.2924(6) 0.443(2) 0.033(4) Uani 1 1 d . U . . .
H32 H 0.594351 0.280838 0.513327 0.039 Uiso 1 1 calc R U . . .
C33 C 0.533(2) 0.3294(6) 0.427(2) 0.034(4) Uani 1 1 d . U . . .
C34 C 0.6476(18) 0.3543(7) 0.5066(19) 0.036(4) Uani 1 1 d . U . . .
H34A H 0.674141 0.345357 0.601069 0.043 Uiso 1 1 calc R U . . .
H34B H 0.728768 0.352331 0.466112 0.043 Uiso 1 1 calc R U . . .
C35 C 0.608(2) 0.3935(6) 0.509(2) 0.041(4) Uani 1 1 d . U . . .
H35A H 0.691264 0.408261 0.544216 0.050 Uiso 1 1 calc R U . . .
H35B H 0.545556 0.396592 0.571218 0.050 Uiso 1 1 calc R U . . .
C36 C 0.5378(19) 0.4080(6) 0.368(2) 0.035(4) Uani 1 1 d . U . . .
C37 C 0.553(2) 0.4429(6) 0.323(2) 0.041(4) Uani 1 1 d . U . . .
H37 H 0.613612 0.459681 0.377834 0.049 Uiso 1 1 calc R U . . .
C38 C 0.475(2) 0.4534(6) 0.192(2) 0.038(4) Uani 1 1 d . U . . .
C39 C 0.493(2) 0.4878(7) 0.136(3) 0.050(4) Uani 1 1 d . U . . .
H39 H 0.556741 0.504758 0.185868 0.060 Uiso 1 1 calc R U . . .
C40 C 0.420(3) 0.4971(8) 0.009(3) 0.058(5) Uani 1 1 d . U . . .
H40 H 0.432149 0.520157 -0.029959 0.070 Uiso 1 1 calc R U . . .
C41 C 0.325(3) 0.4713(7) -0.063(3) 0.055(5) Uani 1 1 d . U . . .
H41 H 0.273044 0.477617 -0.150505 0.066 Uiso 1 1 calc R U . . .
C42 C 0.307(2) 0.4385(6) -0.012(2) 0.043(4) Uani 1 1 d . U . . .
H42 H 0.242885 0.421907 -0.063409 0.051 Uiso 1 1 calc R U . . .
C43 C 0.3787(19) 0.4284(6) 0.116(2) 0.032(3) Uani 1 1 d . U . . .
C44 C 0.4478(19) 0.3838(6) 0.287(2) 0.029(3) Uani 1 1 d . U . . .
C45 C 0.4404(19) 0.3457(5) 0.319(2) 0.029(3) Uani 1 1 d . U . . .
C46 C 0.6033(19) 0.6753(6) 0.404(2) 0.028(3) Uani 1 1 d . U . . .
C47 C 0.6081(19) 0.7123(6) 0.373(2) 0.032(4) Uani 1 1 d . U . . .
H47 H 0.675796 0.727529 0.426150 0.038 Uiso 1 1 calc R U . . .
C48 C 0.5126(18) 0.7275(6) 0.261(2) 0.032(4) Uani 1 1 d . U . . .
H48 H 0.516758 0.752918 0.242878 0.039 Uiso 1 1 calc R U . . .
C49 C 0.413(2) 0.7062(6) 0.179(2) 0.032(4) Uani 1 1 d . U . . .
H49 H 0.352352 0.716893 0.103299 0.038 Uiso 1 1 calc R U . . .
C50 C 0.4037(17) 0.6695(6) 0.206(2) 0.028(3) Uani 1 1 d . U . . .
C51 C 0.2951(18) 0.6440(7) 0.127(2) 0.039(4) Uani 1 1 d . U . . .
H51A H 0.212020 0.646305 0.164928 0.047 Uiso 1 1 calc R U . . .
H51B H 0.270895 0.652404 0.032155 0.047 Uiso 1 1 calc R U . . .
C52 C 0.333(2) 0.6049(6) 0.129(2) 0.042(4) Uani 1 1 d . U . . .
H52A H 0.397744 0.601173 0.068535 0.051 Uiso 1 1 calc R U . . .
H52B H 0.250214 0.590146 0.092856 0.051 Uiso 1 1 calc R U . . .
C53 C 0.3991(19) 0.5919(6) 0.271(2) 0.033(4) Uani 1 1 d . U . . .
C54 C 0.387(2) 0.5589(6) 0.321(3) 0.039(4) Uani 1 1 d . U . . .
H54 H 0.325327 0.542034 0.267952 0.046 Uiso 1 1 calc R U . . .
C55 C 0.460(2) 0.5479(6) 0.450(2) 0.038(4) Uani 1 1 d . U . . .
C56 C 0.447(2) 0.5128(6) 0.510(3) 0.048(4) Uani 1 1 d . U . . .
H56 H 0.385511 0.495186 0.461533 0.057 Uiso 1 1 calc R U . . .
C57 C 0.521(3) 0.5046(7) 0.633(3) 0.050(5) Uani 1 1 d . U . . .
H57 H 0.510055 0.481328 0.671029 0.061 Uiso 1 1 calc R U . . .
C58 C 0.614(2) 0.5296(6) 0.708(3) 0.047(4) Uani 1 1 d . U . . .
H58 H 0.663275 0.523594 0.796400 0.056 Uiso 1 1 calc R U . . .
C59 C 0.634(2) 0.5635(6) 0.651(2) 0.043(4) Uani 1 1 d . U . . .
H59 H 0.698656 0.580254 0.700132 0.052 Uiso 1 1 calc R U . . .
C60 C 0.5599(18) 0.5730(6) 0.521(2) 0.033(3) Uani 1 1 d . U . . .
C61 C 0.4923(18) 0.6168(6) 0.352(2) 0.030(3) Uani 1 1 d . U . . .
C62 C 0.5019(17) 0.6542(5) 0.315(2) 0.029(3) Uani 1 1 d . U . . .
C63 C 1.0000(18) 0.6907(5) 0.5613(19) 0.027(3) Uani 1 1 d . U . . .
C64 C 0.997(2) 0.6862(6) 0.425(2) 0.033(4) Uani 1 1 d . U . . .
H64 H 0.915891 0.677858 0.365425 0.039 Uiso 1 1 calc R U . . .
C65 C 1.112(2) 0.6937(6) 0.374(2) 0.039(4) Uani 1 1 d . U . . .
H65 H 1.108367 0.690260 0.280528 0.047 Uiso 1 1 calc R U . . .
C66 C 1.236(2) 0.7066(7) 0.460(2) 0.036(4) Uani 1 1 d . U . . .
H66 H 1.316565 0.710789 0.426608 0.043 Uiso 1 1 calc R U . . .
C67 C 1.233(2) 0.7129(6) 0.599(2) 0.033(4) Uani 1 1 d . U . . .
H67 H 1.311250 0.722773 0.658506 0.040 Uiso 1 1 calc R U . . .
C68 C 1.1183(19) 0.7049(6) 0.646(2) 0.031(3) Uani 1 1 d . U . . .
C69 C 1.118(2) 0.7124(6) 0.787(2) 0.030(4) Uani 1 1 d . U . . .
H69 H 1.195711 0.722911 0.846208 0.036 Uiso 1 1 calc R U . . .
C70 C 1.001(2) 0.7037(6) 0.834(2) 0.033(4) Uani 1 1 d . U . . .
C71 C 0.995(2) 0.7065(7) 0.981(2) 0.042(4) Uani 1 1 d . U . . .
H71A H 1.059979 0.725642 1.024981 0.050 Uiso 1 1 calc R U . . .
H71B H 1.025119 0.682918 1.026774 0.050 Uiso 1 1 calc R U . . .
C72 C 0.853(2) 0.7156(6) 1.000(2) 0.038(4) Uani 1 1 d . U . . .
H72A H 0.849055 0.711168 1.095224 0.046 Uiso 1 1 calc R U . . .
H72B H 0.835480 0.741956 0.980827 0.046 Uiso 1 1 calc R U . . .
C73 C 0.743(2) 0.6942(6) 0.911(2) 0.034(4) Uani 1 1 d . U . . .
C74 C 0.620(2) 0.6851(6) 0.947(2) 0.039(4) Uani 1 1 d . U . . .
H74 H 0.604166 0.691469 1.033478 0.047 Uiso 1 1 calc R U . . .
C75 C 0.519(2) 0.6661(6) 0.852(2) 0.039(4) Uani 1 1 d . U . . .
H75 H 0.432612 0.661486 0.873978 0.047 Uiso 1 1 calc R U . . .
C76 C 0.5413(19) 0.6538(6) 0.726(2) 0.034(4) Uani 1 1 d . U . . .
H76 H 0.471482 0.641553 0.662819 0.041 Uiso 1 1 calc R U . . .
C77 C 0.6576(19) 0.6598(6) 0.700(2) 0.029(4) Uani 1 1 d . U . . .
C78 C 0.7629(19) 0.6805(5) 0.7870(19) 0.030(3) Uani 1 1 d . U . . .
C79 C 0.888(2) 0.6896(6) 0.742(2) 0.031(3) Uani 1 1 d . U . . .
C80 C 0.868(2) 0.5835(6) 0.204(2) 0.038(4) Uani 1 1 d . U . . .
C81 C 0.915(4) 0.6149(9) 0.129(3) 0.077(8) Uani 1 1 d . U . . .
H81A H 1.013484 0.612470 0.133231 0.116 Uiso 1 1 calc R U . . .
H81B H 0.898000 0.638042 0.171852 0.116 Uiso 1 1 calc R U . . .
H81C H 0.865078 0.614710 0.034672 0.116 Uiso 1 1 calc R U . . .
C82 C 0.956(4) 0.5501(9) 0.197(3) 0.081(9) Uani 1 1 d . U . . .
H82A H 0.917262 0.528957 0.235047 0.122 Uiso 1 1 calc R U . . .
H82B H 1.048980 0.554648 0.248618 0.122 Uiso 1 1 calc R U . . .
H82C H 0.957733 0.545123 0.102063 0.122 Uiso 1 1 calc R U . . .
C83 C 0.720(3) 0.5763(12) 0.138(3) 0.083(9) Uani 1 1 d . U . . .
H83A H 0.711039 0.573005 0.040474 0.124 Uiso 1 1 calc R U . . .
H83B H 0.664147 0.597061 0.154519 0.124 Uiso 1 1 calc R U . . .
H83C H 0.689314 0.554045 0.176834 0.124 Uiso 1 1 calc R U . . .
C84 C 0.869(2) 0.5961(5) 0.350(2) 0.031(3) Uani 1 1 d . U . . .
C85 C 0.955(2) 0.5802(6) 0.461(2) 0.038(4) Uani 1 1 d . U . . .
H85 H 1.012142 0.561089 0.442574 0.045 Uiso 1 1 calc R U . . .
C86 C 0.966(2) 0.5886(6) 0.597(2) 0.035(4) Uani 1 1 d . U . . .
C87 C 1.086(2) 0.5728(7) 0.708(2) 0.045(4) Uani 1 1 d . U . . .
C88 C 1.166(3) 0.6071(9) 0.772(3) 0.083(9) Uani 1 1 d . U . . .
H88A H 1.105833 0.622925 0.810808 0.124 Uiso 1 1 calc R U . . .
H88B H 1.200109 0.620552 0.702131 0.124 Uiso 1 1 calc R U . . .
H88C H 1.244071 0.599459 0.843635 0.124 Uiso 1 1 calc R U . . .
C89 C 1.182(3) 0.5479(9) 0.646(3) 0.065(7) Uani 1 1 d . U . . .
H89A H 1.258397 0.539666 0.717420 0.098 Uiso 1 1 calc R U . . .
H89B H 1.216891 0.561631 0.577568 0.098 Uiso 1 1 calc R U . . .
H89C H 1.130251 0.526568 0.603261 0.098 Uiso 1 1 calc R U . . .
C90 C 1.032(3) 0.5552(9) 0.817(3) 0.068(8) Uani 1 1 d . U . . .
H90A H 0.967987 0.535704 0.778820 0.102 Uiso 1 1 calc R U . . .
H90B H 0.984575 0.573412 0.861227 0.102 Uiso 1 1 calc R U . . .
H90C H 1.108029 0.544655 0.884530 0.102 Uiso 1 1 calc R U . . .
Ir1 Ir 0.20905(7) 0.35719(2) 0.10351(8) 0.0265(2) Uani 1 1 d . U . . .
Ir2 Ir 0.73039(7) 0.64431(2) 0.53156(8) 0.0266(2) Uani 1 1 d . U . . .
N1 N 0.0504(17) 0.3201(5) 0.0167(19) 0.028(3) Uani 1 1 d . U . . .
N2 N 0.3597(19) 0.3940(5) 0.1694(19) 0.035(4) Uani 1 1 d . U . . .
N3 N 0.5741(16) 0.6062(5) 0.4677(18) 0.029(3) Uani 1 1 d . U . . .
N4 N 0.8844(17) 0.6813(5) 0.6107(17) 0.026(3) Uani 1 1 d . U . . .
O1 O 0.0580(15) 0.3930(4) -0.0078(15) 0.032(3) Uani 1 1 d . U . . .
O2 O 0.1469(13) 0.3769(3) 0.2798(14) 0.028(3) Uani 1 1 d . U . . .
O3 O 0.7943(13) 0.6243(4) 0.3527(13) 0.033(3) Uani 1 1 d . U . . .
O4 O 0.8868(15) 0.6082(4) 0.6484(15) 0.032(3) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.3900 . ?
C1 C17 1.3900 . ?
C1 Ir1 2.059(9) . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C17 1.3900 . ?
C5 C6 1.49(2) . ?
C17 C16 1.44(2) . ?
C6 C7 1.53(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.52(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.36(3) . ?
C8 C16 1.47(3) . ?
C9 C10 1.36(3) . ?
C9 H9 0.9500 . ?
C10 C15 1.42(3) . ?
C10 C11 1.46(3) . ?
C11 C12 1.31(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.42(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.37(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.40(3) . ?
C14 H14 0.9500 . ?
C15 N1 1.38(2) . ?
C16 N1 1.28(3) . ?
C18 C21 1.54(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.53(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.49(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.48(3) . ?
C22 O1 1.28(3) . ?
C22 C23 1.38(3) . ?
C23 C24 1.42(3) . ?
C23 H23 0.9500 . ?
C24 O2 1.26(2) . ?
C24 C25 1.49(3) . ?
C25 C27 1.49(4) . ?
C25 C28 1.54(3) . ?
C25 C26 1.54(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C45 1.39(3) . ?
C29 C30 1.41(3) . ?
C29 Ir1 1.98(2) . ?
C30 C31 1.36(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.39(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.37(3) . ?
C32 H32 0.9500 . ?
C33 C45 1.40(3) . ?
C33 C34 1.54(3) . ?
C34 C35 1.49(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.54(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.37(3) . ?
C36 C44 1.39(3) . ?
C37 C38 1.44(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.41(3) . ?
C38 C43 1.43(3) . ?
C39 C40 1.38(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.42(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.34(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.38(3) . ?
C42 H42 0.9500 . ?
C43 N2 1.40(3) . ?
C44 N2 1.37(3) . ?
C44 C45 1.44(3) . ?
C46 C47 1.39(3) . ?
C46 C62 1.43(3) . ?
C46 Ir2 1.96(2) . ?
C47 C48 1.42(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.39(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.38(3) . ?
C49 H49 0.9500 . ?
C50 C62 1.42(3) . ?
C50 C51 1.52(3) . ?
C51 C52 1.48(3) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.52(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.32(3) . ?
C53 C61 1.43(3) . ?
C54 C55 1.41(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.44(3) . ?
C55 C60 1.43(3) . ?
C56 C57 1.34(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.40(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.40(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.40(3) . ?
C59 H59 0.9500 . ?
C60 N3 1.35(3) . ?
C61 N3 1.33(3) . ?
C61 C62 1.43(3) . ?
C63 C64 1.38(3) . ?
C63 N4 1.40(2) . ?
C63 C68 1.40(3) . ?
C64 C65 1.38(3) . ?
C64 H64 0.9500 . ?
C65 C66 1.43(3) . ?
C65 H65 0.9500 . ?
C66 C67 1.43(3) . ?
C66 H66 0.9500 . ?
C67 C68 1.37(3) . ?
C67 H67 0.9500 . ?
C68 C69 1.45(3) . ?
C69 C70 1.40(3) . ?
C69 H69 0.9500 . ?
C70 C79 1.40(3) . ?
C70 C71 1.51(3) . ?
C71 C72 1.52(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.48(3) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C78 1.41(3) . ?
C73 C74 1.40(3) . ?
C74 C75 1.41(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.42(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.27(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.43(3) . ?
C77 Ir2 2.075(18) . ?
C78 C79 1.46(3) . ?
C79 N4 1.36(3) . ?
C80 C82 1.51(3) . ?
C80 C81 1.51(4) . ?
C80 C83 1.51(3) . ?
C80 C84 1.54(3) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 O3 1.28(2) . ?
C84 C85 1.39(3) . ?
C85 C86 1.38(3) . ?
C85 H85 0.9500 . ?
C86 O4 1.27(3) . ?
C86 C87 1.57(3) . ?
C87 C90 1.48(4) . ?
C87 C89 1.55(4) . ?
C87 C88 1.55(4) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
Ir1 N2 2.023(19) . ?
Ir1 N1 2.127(18) . ?
Ir1 O2 2.138(12) . ?
Ir1 O1 2.127(16) . ?
Ir2 N3 2.088(17) . ?
Ir2 N4 2.076(18) . ?
Ir2 O4 2.186(15) . ?
Ir2 O3 2.174(14) . ?

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
C2 C1 C17 120.0 . . ?
C2 C1 Ir1 129.3(7) . . ?
C17 C1 Ir1 110.6(7) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C17 120.0 . . ?
C4 C5 C6 121.0(11) . . ?
C17 C5 C6 119.0(11) . . ?
C5 C17 C1 120.0 . . ?
C5 C17 C16 122.7(12) . . ?
C1 C17 C16 117.3(12) . . ?
C5 C6 C7 111.7(16) . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C8 C7 C6 114.0(17) . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C9 C8 C16 116.5(19) . . ?
C9 C8 C7 127.3(19) . . ?
C16 C8 C7 115.7(17) . . ?
C10 C9 C8 121(2) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C15 120.5(19) . . ?
C9 C10 C11 124(2) . . ?
C15 C10 C11 116(2) . . ?
C12 C11 C10 123(2) . . ?
C12 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
C11 C12 C13 121(2) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 119(2) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 122(2) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
N1 C15 C14 122.9(18) . . ?
N1 C15 C10 117.4(18) . . ?
C14 C15 C10 119.7(18) . . ?
N1 C16 C17 118.6(18) . . ?
N1 C16 C8 121.7(18) . . ?
C17 C16 C8 119.7(17) . . ?
C21 C18 H18A 109.5 . . ?
C21 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C21 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 H19A 109.5 . . ?
C21 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C21 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C20 118(2) . . ?
C22 C21 C19 111.5(19) . . ?
C20 C21 C19 108(2) . . ?
C22 C21 C18 108(2) . . ?
C20 C21 C18 104(2) . . ?
C19 C21 C18 106(2) . . ?
O1 C22 C23 124.2(19) . . ?
O1 C22 C21 115.3(19) . . ?
C23 C22 C21 120(2) . . ?
C22 C23 C24 129(2) . . ?
C22 C23 H23 115.4 . . ?
C24 C23 H23 115.4 . . ?
O2 C24 C23 122.6(19) . . ?
O2 C24 C25 114.8(19) . . ?
C23 C24 C25 122.6(19) . . ?
C24 C25 C27 117(2) . . ?
C24 C25 C28 109.7(19) . . ?
C27 C25 C28 111(2) . . ?
C24 C25 C26 109.5(19) . . ?
C27 C25 C26 107(2) . . ?
C28 C25 C26 102(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C45 C29 C30 115.1(19) . . ?
C45 C29 Ir1 113.8(15) . . ?
C30 C29 Ir1 130.6(15) . . ?
C31 C30 C29 122.9(19) . . ?
C31 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
C30 C31 C32 120(2) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C33 C32 C31 120(2) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C45 118.7(19) . . ?
C32 C33 C34 124.1(19) . . ?
C45 C33 C34 116.6(19) . . ?
C35 C34 C33 114.1(17) . . ?
C35 C34 H34A 108.7 . . ?
C33 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C34 C35 C36 112.7(18) . . ?
C34 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
C34 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
C37 C36 C44 120(2) . . ?
C37 C36 C35 124(2) . . ?
C44 C36 C35 115.5(19) . . ?
C36 C37 C38 118(2) . . ?
C36 C37 H37 120.9 . . ?
C38 C37 H37 120.9 . . ?
C39 C38 C43 119(2) . . ?
C39 C38 C37 121(2) . . ?
C43 C38 C37 120(2) . . ?
C40 C39 C38 120(2) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 119(3) . . ?
C39 C40 H40 120.7 . . ?
C41 C40 H40 120.7 . . ?
C42 C41 C40 122(3) . . ?
C42 C41 H41 119.0 . . ?
C40 C41 H41 119.0 . . ?
C41 C42 C43 121(2) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 H42 119.5 . . ?
N2 C43 C42 121.0(19) . . ?
N2 C43 C38 119.8(19) . . ?
C42 C43 C38 119(2) . . ?
N2 C44 C36 123(2) . . ?
N2 C44 C45 113.8(18) . . ?
C36 C44 C45 123.0(19) . . ?
C33 C45 C29 123.2(19) . . ?
C33 C45 C44 121.7(18) . . ?
C29 C45 C44 115.0(18) . . ?
C47 C46 C62 115.7(19) . . ?
C47 C46 Ir2 131.4(15) . . ?
C62 C46 Ir2 112.0(15) . . ?
C46 C47 C48 120.7(19) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C49 C48 C47 122(2) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C50 C49 C48 120(2) . . ?
C50 C49 H49 120.1 . . ?
C48 C49 H49 120.1 . . ?
C49 C50 C62 118.1(18) . . ?
C49 C50 C51 124.5(19) . . ?
C62 C50 C51 117.4(18) . . ?
C52 C51 C50 115.8(17) . . ?
C52 C51 H51A 108.3 . . ?
C50 C51 H51A 108.3 . . ?
C52 C51 H51B 108.3 . . ?
C50 C51 H51B 108.3 . . ?
H51A C51 H51B 107.4 . . ?
C51 C52 C53 111.6(18) . . ?
C51 C52 H52A 109.3 . . ?
C53 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
C53 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
C54 C53 C61 118(2) . . ?
C54 C53 C52 126(2) . . ?
C61 C53 C52 115.8(19) . . ?
C53 C54 C55 123(2) . . ?
C53 C54 H54 118.6 . . ?
C55 C54 H54 118.6 . . ?
C54 C55 C56 125(2) . . ?
C54 C55 C60 116.6(19) . . ?
C56 C55 C60 119(2) . . ?
C57 C56 C55 121(2) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C56 C57 C58 122(2) . . ?
C56 C57 H57 119.2 . . ?
C58 C57 H57 119.2 . . ?
C59 C58 C57 119(2) . . ?
C59 C58 H58 120.3 . . ?
C57 C58 H58 120.3 . . ?
C58 C59 C60 121(2) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 H59 119.6 . . ?
N3 C60 C59 121.0(19) . . ?
N3 C60 C55 120.2(19) . . ?
C59 C60 C55 119(2) . . ?
N3 C61 C53 121(2) . . ?
N3 C61 C62 116.4(18) . . ?
C53 C61 C62 122.4(19) . . ?
C50 C62 C46 123.7(18) . . ?
C50 C62 C61 120.3(17) . . ?
C46 C62 C61 115.5(18) . . ?
C64 C63 N4 119.3(18) . . ?
C64 C63 C68 119.0(17) . . ?
N4 C63 C68 121.7(17) . . ?
C65 C64 C63 120(2) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C64 C65 C66 122(2) . . ?
C64 C65 H65 119.2 . . ?
C66 C65 H65 119.2 . . ?
C67 C66 C65 116(2) . . ?
C67 C66 H66 121.8 . . ?
C65 C66 H66 121.8 . . ?
C68 C67 C66 121(2) . . ?
C68 C67 H67 119.6 . . ?
C66 C67 H67 119.6 . . ?
C67 C68 C63 121.7(19) . . ?
C67 C68 C69 119.0(19) . . ?
C63 C68 C69 119.3(17) . . ?
C70 C69 C68 118.0(18) . . ?
C70 C69 H69 121.0 . . ?
C68 C69 H69 121.0 . . ?
C69 C70 C79 118.9(19) . . ?
C69 C70 C71 122.2(19) . . ?
C79 C70 C71 118.8(19) . . ?
C70 C71 C72 111.9(18) . . ?
C70 C71 H71A 109.2 . . ?
C72 C71 H71A 109.2 . . ?
C70 C71 H71B 109.2 . . ?
C72 C71 H71B 109.2 . . ?
H71A C71 H71B 107.9 . . ?
C73 C72 C71 114.0(18) . . ?
C73 C72 H72A 108.8 . . ?
C71 C72 H72A 108.8 . . ?
C73 C72 H72B 108.8 . . ?
C71 C72 H72B 108.8 . . ?
H72A C72 H72B 107.7 . . ?
C78 C73 C74 117.0(19) . . ?
C78 C73 C72 119.5(18) . . ?
C74 C73 C72 123.4(18) . . ?
C73 C74 C75 118.7(19) . . ?
C73 C74 H74 120.6 . . ?
C75 C74 H74 120.6 . . ?
C76 C75 C74 122.4(18) . . ?
C76 C75 H75 118.8 . . ?
C74 C75 H75 118.8 . . ?
C77 C76 C75 118(2) . . ?
C77 C76 H76 121.1 . . ?
C75 C76 H76 121.1 . . ?
C76 C77 C78 123.5(19) . . ?
C76 C77 Ir2 128.8(17) . . ?
C78 C77 Ir2 107.7(12) . . ?
C73 C78 C77 120.3(17) . . ?
C73 C78 C79 119.8(19) . . ?
C77 C78 C79 119.8(17) . . ?
N4 C79 C70 125.0(19) . . ?
N4 C79 C78 114.6(18) . . ?
C70 C79 C78 120.3(19) . . ?
C82 C80 C81 110(2) . . ?
C82 C80 C83 111(3) . . ?
C81 C80 C83 107(3) . . ?
C82 C80 C84 114(2) . . ?
C81 C80 C84 108.2(19) . . ?
C83 C80 C84 106.0(19) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C80 C82 H82A 109.5 . . ?
C80 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C80 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
O3 C84 C85 125.4(19) . . ?
O3 C84 C80 112.4(17) . . ?
C85 C84 C80 121.8(18) . . ?
C84 C85 C86 128.1(19) . . ?
C84 C85 H85 116.0 . . ?
C86 C85 H85 116.0 . . ?
O4 C86 C85 128(2) . . ?
O4 C86 C87 111.2(18) . . ?
C85 C86 C87 121.2(19) . . ?
C90 C87 C89 114(2) . . ?
C90 C87 C88 106(3) . . ?
C89 C87 C88 109(2) . . ?
C90 C87 C86 111(2) . . ?
C89 C87 C86 111.5(19) . . ?
C88 C87 C86 104(2) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C29 Ir1 N2 80.2(8) . . ?
C29 Ir1 C1 95.6(7) . . ?
N2 Ir1 C1 95.7(6) . . ?
C29 Ir1 N1 103.3(8) . . ?
N2 Ir1 N1 175.0(8) . . ?
C1 Ir1 N1 80.4(6) . . ?
C29 Ir1 O2 85.5(7) . . ?
N2 Ir1 O2 80.4(6) . . ?
C1 Ir1 O2 175.7(5) . . ?
N1 Ir1 O2 103.4(6) . . ?
C29 Ir1 O1 171.5(7) . . ?
N2 Ir1 O1 99.1(7) . . ?
C1 Ir1 O1 92.8(6) . . ?
N1 Ir1 O1 78.0(5) . . ?
O2 Ir1 O1 86.1(5) . . ?
C46 Ir2 C77 95.1(8) . . ?
C46 Ir2 N3 81.2(7) . . ?
C77 Ir2 N3 93.5(7) . . ?
C46 Ir2 N4 101.4(8) . . ?
C77 Ir2 N4 82.6(7) . . ?
N3 Ir2 N4 175.5(7) . . ?
C46 Ir2 O4 171.5(7) . . ?
C77 Ir2 O4 93.4(7) . . ?
N3 Ir2 O4 99.5(7) . . ?
N4 Ir2 O4 78.5(5) . . ?
C46 Ir2 O3 85.1(7) . . ?
C77 Ir2 O3 175.1(7) . . ?
N3 Ir2 O3 81.7(6) . . ?
N4 Ir2 O3 102.2(6) . . ?
O4 Ir2 O3 86.6(5) . . ?
C16 N1 C15 121.9(18) . . ?
C16 N1 Ir1 110.9(14) . . ?
C15 N1 Ir1 126.2(14) . . ?
C44 N2 C43 117.8(18) . . ?
C44 N2 Ir1 113.5(14) . . ?
C43 N2 Ir1 128.7(14) . . ?
C61 N3 C60 120.8(17) . . ?
C61 N3 Ir2 110.8(13) . . ?
C60 N3 Ir2 127.9(14) . . ?
C79 N4 C63 116.9(17) . . ?
C79 N4 Ir2 112.2(14) . . ?
C63 N4 Ir2 128.6(13) . . ?
C22 O1 Ir1 127.1(13) . . ?
C24 O2 Ir1 128.1(13) . . ?
C84 O3 Ir2 124.8(12) . . ?
C86 O4 Ir2 123.9(13) . . ?

_refine_diff_density_max         7.128
_refine_diff_density_min         -2.562
_refine_diff_density_rms         0.209



