# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 1952377'
loop_
_audit_author_name
_audit_author_address
'lei wang'
;Dalian University of Technology
China
;
_audit_update_record             
;
2019-10-29 deposited with the CCDC.	2021-09-02 downloaded from the CCDC.
;
_audit_creation_date             2019-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H42 Ir N6, F6 P'
_chemical_formula_sum            'C58 H42 F6 Ir N6 P'
_chemical_formula_weight         1160.14
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P 1 n 1'
_space_group_name_Hall           'P -2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'

_cell_length_a                   12.8519(2)
_cell_length_b                   25.9976(5)
_cell_length_c                   14.8768(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.8810(10)
_cell_angle_gamma                90
_cell_volume                     4967.94(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9604
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      72.24
_cell_measurement_theta_min      3.400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.083
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.5599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2312
_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  0.0845
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40178
_diffrn_reflns_point_group_measured_fraction_full 0.735
_diffrn_reflns_point_group_measured_fraction_max 0.725
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.267
_diffrn_reflns_theta_min         3.400
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.458
_reflns_Friedel_fraction_full    0.472
_reflns_Friedel_fraction_max     0.456
_reflns_number_gt                12506
_reflns_number_total             14221
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.192
_refine_diff_density_min         -1.238
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.003(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1297
_refine_ls_number_reflns         14221
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0198P)²+7.5484P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.1027
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F4) \\sim Ueq, Uanis(F7) \\sim Ueq, Uanis(F9) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C2(H2), C43(H43), C52(H52), C45(H45), C37(H37), C38(H38), C36(H36),
 C25(H25), C35(H35), C31(H31), C49(H49), C12(H12), C51(H51), C39(H39), C48(H48),
  C50(H50), C16(H16), C29(H29), C57(H57), C27(H27), C46(H46), C28(H28), C1(H1),
 C26(H26), C32(H32), C33(H33), C34(H34), C8(H8), C11(H11), C9(H9), C13(H13),
 C20(H20), C3(H3), C14(H14), C55(H55), C56(H56), C54(H54), C22(H22), C58(H58),
 C23(H23), C15(H15), C96(H96), C103(H103), C89(H89), C81(H81), C104(H104),
 C101(H101), C94(H94), C70(H70), C95(H95), C80(H80), C78(H78), C71(H71),
 C61(H61), C67(H67), C97(H97), C92(H92), C60(H60), C106(H106), C68(H68),
 C93(H93), C91(H91), C73(H73), C74(H74), C110(H110), C83(H83), C72(H72),
 C59(H59), C66(H66), C87(H87), C69(H69), C84(H84), C116(H116), C112(H112),
 C85(H85), C86(H86), C108(H108), C90(H90), C107(H107), C114(H114), C113(H113),
 C115(H115), C109(H109)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.19707(3) -0.00313(2) 0.19171(3) 0.02173(11) Uani 1 1 d . . . . .
N2 N 0.3588(10) -0.0102(4) 0.1569(9) 0.022(3) Uani 1 1 d . . . . .
N4 N 0.2770(8) -0.1480(4) 0.4554(8) 0.037(2) Uani 1 1 d . . . . .
N5 N 0.1494(7) -0.0726(3) 0.1355(6) 0.0237(19) Uani 1 1 d . . . . .
N1 N 0.1983(8) 0.0290(3) 0.0599(6) 0.026(2) Uani 1 1 d . . . . .
N3 N 0.2276(7) 0.0656(3) 0.2585(6) 0.0211(18) Uani 1 1 d . . . . .
N6 N -0.1726(7) 0.0867(4) 0.2838(8) 0.038(3) Uani 1 1 d . . . . .
C47 C -0.1210(9) 0.1216(5) 0.3438(8) 0.033(3) Uani 1 1 d . . . . .
C42 C 0.0442(12) 0.0025(4) 0.2072(9) 0.018(3) Uani 1 1 d . . . . .
C10 C 0.5598(8) -0.0127(5) 0.0975(8) 0.034(3) Uani 1 1 d . . . . .
H10 H 0.628886 -0.013767 0.076835 0.041 Uiso 1 1 calc R . . . .
C40 C 0.0453(9) -0.0815(4) 0.1360(8) 0.026(2) Uani 1 1 d . . . . .
C2 C 0.1290(11) 0.0656(4) -0.0770(8) 0.035(3) Uani 1 1 d . . . . .
H2 H 0.069805 0.077187 -0.111222 0.042 Uiso 1 1 calc R . . . .
C43 C -0.0104(8) 0.0443(4) 0.2436(7) 0.025(2) Uani 1 1 d . . . . .
H43 H 0.027670 0.073154 0.266180 0.030 Uiso 1 1 calc R . . . .
C52 C -0.0636(12) 0.1045(5) 0.4176(9) 0.045(3) Uani 1 1 d . . . . .
H52 H -0.058383 0.068596 0.429089 0.054 Uiso 1 1 calc R . . . .
C45 C -0.1767(8) 0.0021(4) 0.2132(7) 0.028(2) Uani 1 1 d . . . . .
H45 H -0.250584 0.001631 0.214730 0.033 Uiso 1 1 calc R . . . .
C37 C 0.1765(10) -0.1524(5) 0.0649(9) 0.038(3) Uani 1 1 d . . . . .
H37 H 0.222668 -0.176079 0.038365 0.046 Uiso 1 1 calc R . . . .
C4 C 0.3128(9) 0.0522(4) -0.0601(8) 0.031(2) Uani 1 1 d . . . . .
C38 C 0.0727(11) -0.1629(5) 0.0666(9) 0.039(3) Uani 1 1 d . . . . .
H38 H 0.046622 -0.194678 0.043807 0.047 Uiso 1 1 calc R . . . .
C41 C -0.0149(9) -0.0395(4) 0.1739(8) 0.023(2) Uani 1 1 d . . . . .
C36 C 0.2143(10) -0.1068(4) 0.1022(8) 0.034(3) Uani 1 1 d . . . . .
H36 H 0.286955 -0.100055 0.103819 0.040 Uiso 1 1 calc R . . . .
C44 C -0.1207(8) 0.0445(4) 0.2475(7) 0.025(2) Uani 1 1 d . . . . .
C25 C 0.4586(11) -0.1699(5) 0.4260(10) 0.041(3) Uani 1 1 d . . . . .
H25 H 0.444315 -0.162630 0.364224 0.049 Uiso 1 1 calc R . . . .
C24 C 0.3801(10) -0.1655(5) 0.4869(9) 0.036(3) Uani 1 1 d . . . . .
C17 C 0.2526(10) 0.0599(4) 0.3488(8) 0.028(3) Uani 1 1 d . . . . .
C35 C 0.0938(12) -0.1671(5) 0.4241(11) 0.052(4) Uani 1 1 d . . . . .
H35 H 0.078785 -0.131312 0.425603 0.062 Uiso 1 1 calc R . . . .
C30 C 0.1962(11) -0.1845(5) 0.4381(9) 0.037(3) Uani 1 1 d . . . . .
C31 C 0.2168(12) -0.2365(5) 0.4380(11) 0.050(4) Uani 1 1 d . . . . .
H31 H 0.285547 -0.248645 0.450203 0.060 Uiso 1 1 calc R . . . .
C49 C -0.0680(12) 0.2084(5) 0.3811(12) 0.055(4) Uani 1 1 d . . . . .
H49 H -0.068576 0.244097 0.367275 0.066 Uiso 1 1 calc R . . . .
C12 C 0.4343(9) -0.0323(5) 0.2087(9) 0.028(3) Uani 1 1 d . . . . .
H12 H 0.418803 -0.046382 0.265629 0.034 Uiso 1 1 calc R . . . .
C51 C -0.0126(12) 0.1394(6) 0.4760(10) 0.051(4) Uani 1 1 d . . . . .
H51 H 0.022721 0.127262 0.528961 0.061 Uiso 1 1 calc R . . . .
C39 C 0.0058(10) -0.1274(4) 0.1015(9) 0.035(3) Uani 1 1 d . . . . .
H39 H -0.066838 -0.134220 0.102077 0.042 Uiso 1 1 calc R . . . .
C48 C -0.1226(11) 0.1738(6) 0.3244(10) 0.047(3) Uani 1 1 d . . . . .
H48 H -0.160586 0.186128 0.272915 0.057 Uiso 1 1 calc R . . . .
C50 C -0.0137(11) 0.1911(6) 0.4565(11) 0.054(4) Uani 1 1 d . . . . .
H50 H 0.022761 0.214723 0.494732 0.065 Uiso 1 1 calc R . . . .
C16 C 0.2639(9) 0.1037(5) 0.4012(9) 0.033(3) Uani 1 1 d . . . . .
H16 H 0.282618 0.100611 0.463279 0.040 Uiso 1 1 calc R . . . .
C29 C 0.3977(13) -0.1759(6) 0.5735(11) 0.058(4) Uani 1 1 d . . . . .
H29 H 0.342203 -0.173134 0.613841 0.070 Uiso 1 1 calc R . . . .
C57 C -0.4518(11) 0.0876(6) 0.3416(12) 0.057(4) Uani 1 1 d . . . . .
H57 H -0.494025 0.080150 0.391214 0.069 Uiso 1 1 calc R . . . .
C27 C 0.5753(12) -0.1947(5) 0.5468(12) 0.054(4) Uani 1 1 d . . . . .
H27 H 0.642961 -0.204144 0.568571 0.064 Uiso 1 1 calc R . . . .
C46 C -0.1243(10) -0.0389(5) 0.1773(8) 0.030(3) Uani 1 1 d . . . . .
H46 H -0.162876 -0.067399 0.154322 0.035 Uiso 1 1 calc R . . . .
C28 C 0.4964(14) -0.1908(6) 0.6065(11) 0.061(4) Uani 1 1 d . . . . .
H28 H 0.508496 -0.198013 0.668607 0.073 Uiso 1 1 calc R . . . .
C1 C 0.1173(11) 0.0442(5) 0.0089(9) 0.028(3) Uani 1 1 d . . . . .
H1 H 0.049302 0.040541 0.031178 0.034 Uiso 1 1 calc R . . . .
C26 C 0.5588(11) -0.1850(5) 0.4543(13) 0.055(4) Uani 1 1 d . . . . .
H26 H 0.613207 -0.188638 0.413015 0.067 Uiso 1 1 calc R . . . .
C7 C 0.4807(8) 0.0112(4) 0.0452(8) 0.030(2) Uani 1 1 d . . . . .
C6 C 0.3801(8) 0.0115(4) 0.0787(7) 0.024(2) Uani 1 1 d . . . . .
C32 C 0.1377(14) -0.2704(6) 0.4200(13) 0.062(4) Uani 1 1 d . . . . .
H32 H 0.152242 -0.306183 0.417618 0.075 Uiso 1 1 calc R . . . .
C33 C 0.0348(14) -0.2530(6) 0.4051(13) 0.066(5) Uani 1 1 d . . . . .
H33 H -0.019714 -0.276948 0.393133 0.080 Uiso 1 1 calc R . . . .
C34 C 0.0140(13) -0.2027(6) 0.4079(13) 0.065(5) Uani 1 1 d . . . . .
H34 H -0.055624 -0.191006 0.398761 0.078 Uiso 1 1 calc R . . . .
C8 C 0.4966(10) 0.0341(5) -0.0415(9) 0.035(3) Uani 1 1 d . . . . .
H8 H 0.564812 0.034867 -0.064325 0.042 Uiso 1 1 calc R . . . .
C11 C 0.5375(9) -0.0343(5) 0.1773(9) 0.032(3) Uani 1 1 d . . . . .
H11 H 0.590875 -0.050767 0.212333 0.039 Uiso 1 1 calc R . . . .
C18 C 0.2614(7) 0.0069(4) 0.3780(7) 0.026(2) Uani 1 1 d . . . . .
C19 C 0.2236(9) -0.0299(4) 0.3160(8) 0.026(2) Uani 1 1 d . . . . .
C9 C 0.4176(11) 0.0545(5) -0.0909(9) 0.039(3) Uani 1 1 d . . . . .
H9 H 0.430940 0.070526 -0.146666 0.047 Uiso 1 1 calc R . . . .
C13 C 0.2129(9) 0.1119(4) 0.2237(9) 0.032(3) Uani 1 1 d . . . . .
H13 H 0.195523 0.114765 0.161305 0.038 Uiso 1 1 calc R . . . .
C20 C 0.2292(9) -0.0820(4) 0.3438(8) 0.028(2) Uani 1 1 d . . . . .
H20 H 0.203486 -0.108096 0.304246 0.033 Uiso 1 1 calc R . . . .
C21 C 0.2711(9) -0.0959(5) 0.4273(9) 0.033(3) Uani 1 1 d . . . . .
C3 C 0.2260(10) 0.0695(5) -0.1107(8) 0.035(3) Uani 1 1 d . . . . .
H3 H 0.234731 0.083892 -0.168658 0.042 Uiso 1 1 calc R . . . .
C14 C 0.2220(9) 0.1567(4) 0.2747(10) 0.040(3) Uani 1 1 d . . . . .
H14 H 0.210291 0.189583 0.248261 0.048 Uiso 1 1 calc R . . . .
C53 C -0.2841(9) 0.0915(4) 0.2744(9) 0.033(3) Uani 1 1 d . . . . .
C55 C -0.4371(10) 0.1113(5) 0.1874(11) 0.048(3) Uani 1 1 d . . . . .
H55 H -0.469358 0.120172 0.131212 0.057 Uiso 1 1 calc R . . . .
C56 C -0.4956(10) 0.1037(6) 0.2610(12) 0.053(4) Uani 1 1 d . . . . .
H56 H -0.568545 0.109632 0.256472 0.064 Uiso 1 1 calc R . . . .
C54 C -0.3290(9) 0.1059(5) 0.1957(9) 0.037(3) Uani 1 1 d . . . . .
H54 H -0.287230 0.112404 0.145433 0.044 Uiso 1 1 calc R . . . .
C22 C 0.3098(10) -0.0585(5) 0.4861(9) 0.035(3) Uani 1 1 d . . . . .
H22 H 0.339589 -0.068113 0.542931 0.042 Uiso 1 1 calc R . . . .
C58 C -0.3438(11) 0.0823(5) 0.3488(9) 0.040(3) Uani 1 1 d . . . . .
H58 H -0.311291 0.072524 0.404454 0.048 Uiso 1 1 calc R . . . .
C23 C 0.3046(9) -0.0071(4) 0.4616(7) 0.031(2) Uani 1 1 d . . . . .
H23 H 0.330601 0.018575 0.501865 0.037 Uiso 1 1 calc R . . . .
C5 C 0.2956(9) 0.0314(4) 0.0248(7) 0.027(2) Uani 1 1 d . . . . .
C15 C 0.2483(11) 0.1519(5) 0.3641(10) 0.042(3) Uani 1 1 d . . . . .
H15 H 0.255758 0.181646 0.400676 0.051 Uiso 1 1 calc R . . . .
Ir2 Ir 0.15657(3) -0.48931(2) 0.76410(3) 0.02502(12) Uani 1 1 d . . . . .
N8 N 0.1547(8) -0.5269(4) 0.6356(6) 0.029(2) Uani 1 1 d . . . . .
N9 N 0.1099(8) -0.4211(4) 0.7038(7) 0.029(2) Uani 1 1 d . . . . .
C77 C 0.0027(12) -0.4934(5) 0.7788(10) 0.020(3) Uani 1 1 d . . . . .
N7 N 0.3180(10) -0.4867(3) 0.7287(8) 0.024(3) Uani 1 1 d . . . . .
N12 N 0.1985(9) -0.3361(4) 1.0182(8) 0.042(3) Uani 1 1 d . . . . .
N10 N -0.2120(8) -0.5726(4) 0.8656(8) 0.041(3) Uani 1 1 d . . . . .
N11 N 0.1896(7) -0.5551(4) 0.8374(7) 0.031(2) Uani 1 1 d . . . . .
C99 C 0.2209(8) -0.4921(4) 0.9505(7) 0.027(2) Uani 1 1 d . . . . .
C96 C 0.2219(10) -0.6385(5) 0.9513(10) 0.041(3) Uani 1 1 d . . . . .
H96 H 0.232218 -0.667193 0.990040 0.050 Uiso 1 1 calc R . . . .
C103 C 0.2554(11) -0.4230(5) 1.0562(9) 0.038(3) Uani 1 1 d . . . . .
H103 H 0.283685 -0.411250 1.112332 0.045 Uiso 1 1 calc R . . . .
C89 C -0.1283(12) -0.6025(6) 1.0062(10) 0.051(4) Uani 1 1 d . . . . .
H89 H -0.154062 -0.572945 1.035800 0.061 Uiso 1 1 calc R . . . .
C81 C -0.1633(10) -0.4526(5) 0.7445(8) 0.030(3) Uani 1 1 d . . . . .
H81 H -0.201245 -0.424504 0.719091 0.036 Uiso 1 1 calc R . . . .
C102 C 0.2112(9) -0.3873(5) 0.9940(9) 0.034(3) Uani 1 1 d . . . . .
C104 C 0.2577(10) -0.4739(5) 1.0361(8) 0.036(3) Uani 1 1 d . . . . .
H104 H 0.284164 -0.497699 1.079580 0.043 Uiso 1 1 calc R . . . .
C101 C 0.1770(9) -0.4056(4) 0.9087(8) 0.031(3) Uani 1 1 d . . . . .
H101 H 0.148889 -0.382052 0.865598 0.037 Uiso 1 1 calc R . . . .
C76 C -0.0549(10) -0.4517(4) 0.7423(8) 0.027(3) Uani 1 1 d . . . . .
C94 C 0.1797(9) -0.6027(5) 0.8071(10) 0.036(3) Uani 1 1 d . . . . .
H94 H 0.160978 -0.607814 0.745427 0.043 Uiso 1 1 calc R . . . .
C70 C 0.0730(12) -0.5465(6) 0.5914(11) 0.043(4) Uani 1 1 d . . . . .
H70 H 0.005974 -0.542740 0.615658 0.051 Uiso 1 1 calc R . . . .
C64 C 0.2503(9) -0.5300(5) 0.6021(8) 0.036(3) Uani 1 1 d . . . . .
C75 C 0.0065(9) -0.4113(4) 0.7032(8) 0.032(2) Uani 1 1 d . . . . .
C95 C 0.1953(10) -0.6450(5) 0.8611(9) 0.039(3) Uani 1 1 d . . . . .
H95 H 0.187948 -0.678651 0.836698 0.047 Uiso 1 1 calc R . . . .
C80 C -0.2176(8) -0.4923(4) 0.7819(7) 0.026(2) Uani 1 1 d . . . . .
H80 H -0.291547 -0.492435 0.779734 0.032 Uiso 1 1 calc R . . . .
C78 C -0.0520(8) -0.5324(4) 0.8216(8) 0.029(2) Uani 1 1 d . . . . .
H78 H -0.013601 -0.559420 0.850126 0.034 Uiso 1 1 calc R . . . .
C65 C 0.2676(11) -0.5585(5) 0.5206(8) 0.037(3) Uani 1 1 d . . . . .
C71 C 0.1761(10) -0.3856(4) 0.6719(9) 0.037(3) Uani 1 1 d . . . . .
H71 H 0.248874 -0.392185 0.675462 0.044 Uiso 1 1 calc R . . . .
C61 C 0.5183(10) -0.4892(5) 0.6663(9) 0.043(3) Uani 1 1 d . . . . .
H61 H 0.587428 -0.489433 0.645625 0.052 Uiso 1 1 calc R . . . .
C62 C 0.4384(9) -0.5149(5) 0.6172(8) 0.033(3) Uani 1 1 d . . . . .
C67 C 0.4524(12) -0.5419(5) 0.5357(9) 0.041(3) Uani 1 1 d . . . . .
H67 H 0.520600 -0.545523 0.513728 0.050 Uiso 1 1 calc R . . . .
C63 C 0.3346(9) -0.5108(4) 0.6512(7) 0.029(2) Uani 1 1 d . . . . .
C82 C -0.3224(8) -0.5802(4) 0.8563(9) 0.033(3) Uani 1 1 d . . . . .
C88 C -0.1520(8) -0.6106(4) 0.9155(9) 0.032(3) Uani 1 1 d . . . . .
C79 C -0.1606(8) -0.5335(4) 0.8241(8) 0.029(2) Uani 1 1 d . . . . .
C105 C 0.1279(10) -0.3040(4) 0.9637(10) 0.042(3) Uani 1 1 d . . . . .
C100 C 0.1836(9) -0.4570(4) 0.8868(9) 0.029(3) Uani 1 1 d . . . . .
C111 C 0.2703(13) -0.3113(5) 1.0761(10) 0.048(4) Uani 1 1 d . . . . .
C97 C 0.2332(9) -0.5880(5) 0.9836(9) 0.036(3) Uani 1 1 d . . . . .
H97 H 0.252043 -0.582442 1.045118 0.043 Uiso 1 1 calc R . . . .
C92 C -0.0519(12) -0.6876(4) 0.9202(10) 0.047(4) Uani 1 1 d . . . . .
H92 H -0.024695 -0.716986 0.891080 0.056 Uiso 1 1 calc R . . . .
C60 C 0.4960(11) -0.4639(6) 0.7434(11) 0.043(4) Uani 1 1 d . . . . .
H60 H 0.549748 -0.446613 0.776795 0.052 Uiso 1 1 calc R . . . .
C106 C 0.0213(12) -0.3123(6) 0.9661(13) 0.063(5) Uani 1 1 d . . . . .
H106 H -0.005806 -0.337850 1.004463 0.075 Uiso 1 1 calc R . . . .
C68 C 0.1790(12) -0.5786(5) 0.4739(9) 0.046(3) Uani 1 1 d . . . . .
H68 H 0.186436 -0.595916 0.418258 0.055 Uiso 1 1 calc R . . . .
C93 C -0.1137(11) -0.6525(5) 0.8720(10) 0.044(3) Uani 1 1 d . . . . .
H93 H -0.129079 -0.657625 0.809757 0.053 Uiso 1 1 calc R . . . .
C91 C -0.0302(11) -0.6793(6) 1.0113(11) 0.049(4) Uani 1 1 d . . . . .
H91 H 0.011230 -0.703292 1.044741 0.059 Uiso 1 1 calc R . . . .
C73 C 0.0362(12) -0.3295(6) 0.6331(11) 0.056(4) Uani 1 1 d . . . . .
H73 H 0.010733 -0.297951 0.608611 0.067 Uiso 1 1 calc R . . . .
C74 C -0.0313(11) -0.3645(5) 0.6675(10) 0.047(3) Uani 1 1 d . . . . .
H74 H -0.103792 -0.357283 0.667231 0.057 Uiso 1 1 calc R . . . .
C110 C 0.1673(12) -0.2653(6) 0.9113(11) 0.052(4) Uani 1 1 d . . . . .
H110 H 0.240305 -0.259681 0.910339 0.062 Uiso 1 1 calc R . . . .
C83 C -0.3665(11) -0.6032(6) 0.7828(11) 0.048(3) Uani 1 1 d . . . . .
H83 H -0.324735 -0.613607 0.734449 0.058 Uiso 1 1 calc R . . . .
C72 C 0.1405(12) -0.3400(5) 0.6341(11) 0.053(4) Uani 1 1 d . . . . .
H72 H 0.187914 -0.316306 0.609205 0.063 Uiso 1 1 calc R . . . .
C59 C 0.3957(11) -0.4634(5) 0.7732(11) 0.037(3) Uani 1 1 d . . . . .
H59 H 0.381729 -0.445752 0.827410 0.044 Uiso 1 1 calc R . . . .
C66 C 0.3714(11) -0.5623(5) 0.4889(9) 0.041(3) Uani 1 1 d . . . . .
H66 H 0.383089 -0.579629 0.433939 0.049 Uiso 1 1 calc R . . . .
C87 C -0.3841(12) -0.5633(5) 0.9261(12) 0.053(4) Uani 1 1 d . . . . .
H87 H -0.353521 -0.546236 0.976839 0.063 Uiso 1 1 calc R . . . .
C69 C 0.0828(13) -0.5731(6) 0.5089(11) 0.052(4) Uani 1 1 d . . . . .
H69 H 0.023049 -0.586965 0.478385 0.062 Uiso 1 1 calc R . . . .
C84 C -0.4737(12) -0.6116(6) 0.7786(13) 0.059(4) Uani 1 1 d . . . . .
H84 H -0.504596 -0.628801 0.728105 0.071 Uiso 1 1 calc R . . . .
C116 C 0.3802(13) -0.3190(6) 1.0706(12) 0.060(4) Uani 1 1 d . . . . .
H116 H 0.406414 -0.342379 1.027769 0.073 Uiso 1 1 calc R . . . .
C98 C 0.2172(11) -0.5465(5) 0.9274(10) 0.033(3) Uani 1 1 d . . . . .
C112 C 0.2362(18) -0.2781(6) 1.1430(11) 0.067(5) Uani 1 1 d . . . . .
H112 H 0.163547 -0.273928 1.150543 0.080 Uiso 1 1 calc R . . . .
C85 C -0.5347(11) -0.5953(6) 0.8464(12) 0.053(4) Uani 1 1 d . . . . .
H85 H -0.607898 -0.600279 0.842188 0.064 Uiso 1 1 calc R . . . .
C86 C -0.4903(12) -0.5719(7) 0.9205(13) 0.065(5) Uani 1 1 d . . . . .
H86 H -0.532692 -0.561403 0.968286 0.078 Uiso 1 1 calc R . . . .
C108 C -0.0059(15) -0.2449(7) 0.8588(15) 0.076(6) Uani 1 1 d . . . . .
H108 H -0.052094 -0.225496 0.820926 0.091 Uiso 1 1 calc R . . . .
C90 C -0.0677(12) -0.6373(7) 1.0524(12) 0.057(4) Uani 1 1 d . . . . .
H90 H -0.051658 -0.631853 1.114417 0.069 Uiso 1 1 calc R . . . .
C107 C -0.0444(14) -0.2831(7) 0.9126(15) 0.076(6) Uani 1 1 d . . . . .
H107 H -0.117224 -0.289296 0.912484 0.092 Uiso 1 1 calc R . . . .
C114 C 0.413(2) -0.2583(7) 1.1889(14) 0.083(6) Uani 1 1 d . . . . .
H114 H 0.461531 -0.239440 1.224948 0.099 Uiso 1 1 calc R . . . .
C113 C 0.3077(18) -0.2503(6) 1.2004(12) 0.070(5) Uani 1 1 d . . . . .
H113 H 0.283895 -0.227115 1.244708 0.084 Uiso 1 1 calc R . . . .
C115 C 0.4483(16) -0.2923(8) 1.1280(15) 0.080(6) Uani 1 1 d . . . . .
H115 H 0.521066 -0.297862 1.124541 0.096 Uiso 1 1 calc R . . . .
C109 C 0.0998(16) -0.2346(7) 0.8598(15) 0.074(5) Uani 1 1 d . . . . .
H109 H 0.125955 -0.206792 0.825673 0.088 Uiso 1 1 calc R . . . .
P1 P 0.7210(4) -0.18752(16) 0.1925(4) 0.0579(12) Uani 1 1 d . . . . .
F1 F 0.6301(9) -0.1567(5) 0.2409(10) 0.094(4) Uani 1 1 d . . . . .
F4 F 0.8139(12) -0.2168(6) 0.1496(11) 0.127(6) Uani 1 1 d . U . . .
F6 F 0.7254(12) -0.1421(6) 0.1204(10) 0.110(5) Uani 1 1 d . . . . .
F2 F 0.6386(12) -0.2154(6) 0.1316(10) 0.121(6) Uani 1 1 d . . . . .
F3 F 0.7132(12) -0.2296(5) 0.2684(11) 0.114(5) Uani 1 1 d . . . . .
F5 F 0.8055(8) -0.1559(4) 0.2515(8) 0.075(3) Uani 1 1 d . . . . .
P2 P 0.1554(5) 0.31565(11) 0.2623(4) 0.0496(9) Uani 1 1 d . . . . .
F10 F 0.2532(7) 0.3440(4) 0.3099(7) 0.062(2) Uani 1 1 d . . . . .
F12 F 0.0803(8) 0.3478(4) 0.3236(9) 0.075(3) Uani 1 1 d . . . . .
F11 F 0.1516(9) 0.3595(4) 0.1880(7) 0.079(3) Uani 1 1 d . . . . .
F8 F 0.1623(10) 0.2722(4) 0.3373(8) 0.079(3) Uani 1 1 d . . . . .
F7 F 0.0595(11) 0.2885(5) 0.2172(8) 0.099(4) Uani 1 1 d . U . . .
F9 F 0.2317(12) 0.2837(5) 0.2007(9) 0.107(5) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N2 2.166(12) . ?
Ir1 N5 2.075(9) . ?
Ir1 N1 2.132(9) . ?
Ir1 N3 2.075(8) . ?
Ir1 C42 1.991(15) . ?
Ir1 C19 1.994(12) . ?
N2 C12 1.347(18) . ?
N2 C6 1.331(17) . ?
N4 C24 1.463(16) . ?
N4 C30 1.424(16) . ?
N4 C21 1.419(15) . ?
N5 C40 1.357(14) . ?
N5 C36 1.325(15) . ?
N1 C1 1.328(16) . ?
N1 C5 1.372(14) . ?
N3 C17 1.379(16) . ?
N3 C13 1.322(14) . ?
N6 C47 1.421(15) . ?
N6 C44 1.402(14) . ?
N6 C53 1.440(14) . ?
C47 C52 1.376(19) . ?
C47 C48 1.388(19) . ?
C42 C43 1.412(17) . ?
C42 C41 1.412(17) . ?
C10 H10 0.9500 . ?
C10 C7 1.406(17) . ?
C10 C11 1.351(18) . ?
C40 C41 1.462(17) . ?
C40 C39 1.389(16) . ?
C2 H2 0.9500 . ?
C2 C1 1.406(17) . ?
C2 C3 1.363(18) . ?
C43 H43 0.9500 . ?
C43 C44 1.420(14) . ?
C52 H52 0.9500 . ?
C52 C51 1.404(19) . ?
C45 H45 0.9500 . ?
C45 C44 1.405(15) . ?
C45 C46 1.377(17) . ?
C37 H37 0.9500 . ?
C37 C38 1.363(19) . ?
C37 C36 1.390(17) . ?
C4 C9 1.437(17) . ?
C4 C3 1.400(17) . ?
C4 C5 1.397(15) . ?
C38 H38 0.9500 . ?
C38 C39 1.375(17) . ?
C41 C46 1.409(17) . ?
C36 H36 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.383(19) . ?
C25 C26 1.40(2) . ?
C24 C29 1.33(2) . ?
C17 C16 1.386(16) . ?
C17 C18 1.447(15) . ?
C35 H35 0.9500 . ?
C35 C30 1.40(2) . ?
C35 C34 1.40(2) . ?
C30 C31 1.377(18) . ?
C31 H31 0.9500 . ?
C31 C32 1.37(2) . ?
C49 H49 0.9500 . ?
C49 C48 1.405(19) . ?
C49 C50 1.38(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.422(17) . ?
C51 H51 0.9500 . ?
C51 C50 1.38(2) . ?
C39 H39 0.9500 . ?
C48 H48 0.9500 . ?
C50 H50 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.380(18) . ?
C29 H29 0.9500 . ?
C29 C28 1.40(2) . ?
C57 H57 0.9500 . ?
C57 C56 1.37(2) . ?
C57 C58 1.395(19) . ?
C27 H27 0.9500 . ?
C27 C28 1.37(2) . ?
C27 C26 1.41(2) . ?
C46 H46 0.9500 . ?
C28 H28 0.9500 . ?
C1 H1 0.9500 . ?
C26 H26 0.9500 . ?
C7 C6 1.400(14) . ?
C7 C8 1.441(17) . ?
C6 C5 1.426(16) . ?
C32 H32 0.9500 . ?
C32 C33 1.41(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.34(2) . ?
C34 H34 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.342(19) . ?
C11 H11 0.9500 . ?
C18 C19 1.405(15) . ?
C18 C23 1.394(15) . ?
C19 C20 1.419(15) . ?
C9 H9 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.394(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(17) . ?
C21 C22 1.389(18) . ?
C3 H3 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.37(2) . ?
C53 C54 1.341(19) . ?
C53 C58 1.389(17) . ?
C55 H55 0.9500 . ?
C55 C56 1.36(2) . ?
C55 C54 1.397(17) . ?
C56 H56 0.9500 . ?
C54 H54 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.386(17) . ?
C58 H58 0.9500 . ?
C23 H23 0.9500 . ?
C15 H15 0.9500 . ?
Ir2 N8 2.146(9) . ?
Ir2 N9 2.066(9) . ?
Ir2 C77 2.000(16) . ?
Ir2 N7 2.158(12) . ?
Ir2 N11 2.064(10) . ?
Ir2 C100 2.030(13) . ?
N8 C70 1.323(18) . ?
N8 C64 1.343(16) . ?
N9 C75 1.352(15) . ?
N9 C71 1.353(14) . ?
C77 C76 1.411(18) . ?
C77 C78 1.399(18) . ?
N7 C63 1.336(16) . ?
N7 C59 1.326(19) . ?
N12 C102 1.390(16) . ?
N12 C105 1.460(18) . ?
N12 C111 1.400(18) . ?
N10 C82 1.435(14) . ?
N10 C88 1.443(15) . ?
N10 C79 1.370(15) . ?
N11 C94 1.321(15) . ?
N11 C98 1.392(19) . ?
C99 C104 1.425(17) . ?
C99 C100 1.389(17) . ?
C99 C98 1.456(17) . ?
C96 H96 0.9500 . ?
C96 C95 1.38(2) . ?
C96 C97 1.402(18) . ?
C103 H103 0.9500 . ?
C103 C102 1.416(19) . ?
C103 C104 1.358(18) . ?
C89 H89 0.9500 . ?
C89 C88 1.39(2) . ?
C89 C90 1.37(2) . ?
C81 H81 0.9500 . ?
C81 C76 1.395(17) . ?
C81 C80 1.374(16) . ?
C102 C101 1.412(17) . ?
C104 H104 0.9500 . ?
C101 H101 0.9500 . ?
C101 C100 1.377(16) . ?
C76 C75 1.447(17) . ?
C94 H94 0.9500 . ?
C94 C95 1.374(18) . ?
C70 H70 0.9500 . ?
C70 C69 1.42(2) . ?
C64 C65 1.444(18) . ?
C64 C63 1.381(17) . ?
C75 C74 1.407(17) . ?
C95 H95 0.9500 . ?
C80 H80 0.9500 . ?
C80 C79 1.430(15) . ?
C78 H78 0.9500 . ?
C78 C79 1.399(15) . ?
C65 C68 1.414(19) . ?
C65 C66 1.432(18) . ?
C71 H71 0.9500 . ?
C71 C72 1.384(19) . ?
C61 H61 0.9500 . ?
C61 C62 1.409(18) . ?
C61 C60 1.36(2) . ?
C62 C67 1.416(19) . ?
C62 C63 1.446(15) . ?
C67 H67 0.9500 . ?
C67 C66 1.34(2) . ?
C82 C83 1.36(2) . ?
C82 C87 1.40(2) . ?
C88 C93 1.368(18) . ?
C105 C106 1.389(19) . ?
C105 C110 1.38(2) . ?
C111 C116 1.43(2) . ?
C111 C112 1.40(2) . ?
C97 H97 0.9500 . ?
C97 C98 1.377(18) . ?
C92 H92 0.9500 . ?
C92 C93 1.393(19) . ?
C92 C91 1.39(2) . ?
C60 H60 0.9500 . ?
C60 C59 1.38(2) . ?
C106 H106 0.9500 . ?
C106 C107 1.37(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.36(2) . ?
C93 H93 0.9500 . ?
C91 H91 0.9500 . ?
C91 C90 1.35(2) . ?
C73 H73 0.9500 . ?
C73 C74 1.37(2) . ?
C73 C72 1.37(2) . ?
C74 H74 0.9500 . ?
C110 H110 0.9500 . ?
C110 C109 1.39(2) . ?
C83 H83 0.9500 . ?
C83 C84 1.39(2) . ?
C72 H72 0.9500 . ?
C59 H59 0.9500 . ?
C66 H66 0.9500 . ?
C87 H87 0.9500 . ?
C87 C86 1.38(2) . ?
C69 H69 0.9500 . ?
C84 H84 0.9500 . ?
C84 C85 1.37(2) . ?
C116 H116 0.9500 . ?
C116 C115 1.39(2) . ?
C112 H112 0.9500 . ?
C112 C113 1.43(3) . ?
C85 H85 0.9500 . ?
C85 C86 1.37(2) . ?
C86 H86 0.9500 . ?
C108 H108 0.9500 . ?
C108 C107 1.38(3) . ?
C108 C109 1.38(3) . ?
C90 H90 0.9500 . ?
C107 H107 0.9500 . ?
C114 H114 0.9500 . ?
C114 C113 1.38(3) . ?
C114 C115 1.35(3) . ?
C113 H113 0.9500 . ?
C115 H115 0.9500 . ?
C109 H109 0.9500 . ?
P1 F1 1.607(13) . ?
P1 F4 1.569(15) . ?
P1 F6 1.598(13) . ?
P1 F2 1.551(12) . ?
P1 F3 1.578(12) . ?
P1 F5 1.601(11) . ?
P2 F10 1.601(10) . ?
P2 F12 1.586(12) . ?
P2 F11 1.587(10) . ?
P2 F8 1.588(11) . ?
P2 F7 1.554(12) . ?
P2 F9 1.598(13) . ?

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
N5 Ir1 N2 95.9(4) . . ?
N5 Ir1 N1 89.0(4) . . ?
N5 Ir1 N3 172.4(4) . . ?
N1 Ir1 N2 77.1(4) . . ?
N3 Ir1 N2 91.2(4) . . ?
N3 Ir1 N1 95.5(4) . . ?
C42 Ir1 N2 172.8(6) . . ?
C42 Ir1 N5 80.3(4) . . ?
C42 Ir1 N1 96.6(4) . . ?
C42 Ir1 N3 93.0(4) . . ?
C42 Ir1 C19 93.3(5) . . ?
C19 Ir1 N2 93.2(5) . . ?
C19 Ir1 N5 96.2(4) . . ?
C19 Ir1 N1 169.5(4) . . ?
C19 Ir1 N3 80.4(4) . . ?
C12 N2 Ir1 125.4(10) . . ?
C6 N2 Ir1 113.5(9) . . ?
C6 N2 C12 121.0(11) . . ?
C30 N4 C24 119.8(10) . . ?
C21 N4 C24 115.5(10) . . ?
C21 N4 C30 123.4(10) . . ?
C40 N5 Ir1 115.1(7) . . ?
C36 N5 Ir1 123.6(8) . . ?
C36 N5 C40 121.3(10) . . ?
C1 N1 Ir1 127.8(8) . . ?
C1 N1 C5 118.4(10) . . ?
C5 N1 Ir1 113.7(7) . . ?
C17 N3 Ir1 114.1(7) . . ?
C13 N3 Ir1 125.1(8) . . ?
C13 N3 C17 120.3(10) . . ?
C47 N6 C53 116.7(9) . . ?
C44 N6 C47 121.5(9) . . ?
C44 N6 C53 120.9(9) . . ?
C52 C47 N6 121.4(12) . . ?
C52 C47 C48 119.1(12) . . ?
C48 C47 N6 119.3(12) . . ?
C43 C42 Ir1 127.3(9) . . ?
C41 C42 Ir1 115.1(9) . . ?
C41 C42 C43 117.6(12) . . ?
C7 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C7 120.0(10) . . ?
N5 C40 C41 114.2(10) . . ?
N5 C40 C39 119.6(11) . . ?
C39 C40 C41 126.3(11) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C3 C2 C1 119.3(12) . . ?
C42 C43 H43 119.1 . . ?
C42 C43 C44 121.8(10) . . ?
C44 C43 H43 119.1 . . ?
C47 C52 H52 119.6 . . ?
C47 C52 C51 120.8(13) . . ?
C51 C52 H52 119.6 . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C46 C45 C44 119.7(10) . . ?
C38 C37 H37 120.2 . . ?
C38 C37 C36 119.5(11) . . ?
C36 C37 H37 120.2 . . ?
C3 C4 C9 123.6(11) . . ?
C5 C4 C9 118.8(11) . . ?
C5 C4 C3 117.6(11) . . ?
C37 C38 H38 120.1 . . ?
C37 C38 C39 119.8(11) . . ?
C39 C38 H38 120.1 . . ?
C42 C41 C40 115.3(11) . . ?
C46 C41 C42 120.2(11) . . ?
C46 C41 C40 124.4(11) . . ?
N5 C36 C37 120.3(11) . . ?
N5 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
N6 C44 C43 120.4(10) . . ?
N6 C44 C45 120.6(9) . . ?
C45 C44 C43 118.9(9) . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.7(14) . . ?
C26 C25 H25 119.6 . . ?
C25 C24 N4 119.3(12) . . ?
C29 C24 N4 119.8(12) . . ?
C29 C24 C25 120.9(14) . . ?
N3 C17 C16 118.5(11) . . ?
N3 C17 C18 114.1(10) . . ?
C16 C17 C18 127.4(12) . . ?
C30 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C30 119.5(13) . . ?
C35 C30 N4 119.2(11) . . ?
C31 C30 N4 121.0(13) . . ?
C31 C30 C35 119.8(13) . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.5(15) . . ?
C32 C31 H31 120.3 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C50 C49 C48 120.6(14) . . ?
N2 C12 H12 120.3 . . ?
N2 C12 C11 119.3(12) . . ?
C11 C12 H12 120.3 . . ?
C52 C51 H51 120.0 . . ?
C50 C51 C52 120.0(15) . . ?
C50 C51 H51 120.0 . . ?
C40 C39 H39 120.3 . . ?
C38 C39 C40 119.4(12) . . ?
C38 C39 H39 120.3 . . ?
C47 C48 C49 119.8(14) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C49 C50 H50 120.2 . . ?
C51 C50 C49 119.5(13) . . ?
C51 C50 H50 120.2 . . ?
C17 C16 H16 119.7 . . ?
C15 C16 C17 120.6(13) . . ?
C15 C16 H16 119.7 . . ?
C24 C29 H29 119.3 . . ?
C24 C29 C28 121.4(15) . . ?
C28 C29 H29 119.3 . . ?
C56 C57 H57 120.8 . . ?
C56 C57 C58 118.4(14) . . ?
C58 C57 H57 120.8 . . ?
C28 C27 H27 119.1 . . ?
C28 C27 C26 121.9(14) . . ?
C26 C27 H27 119.1 . . ?
C45 C46 C41 121.7(11) . . ?
C45 C46 H46 119.1 . . ?
C41 C46 H46 119.1 . . ?
C29 C28 H28 120.9 . . ?
C27 C28 C29 118.2(15) . . ?
C27 C28 H28 120.9 . . ?
N1 C1 C2 122.2(12) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C25 C26 C27 116.9(14) . . ?
C25 C26 H26 121.6 . . ?
C27 C26 H26 121.6 . . ?
C10 C7 C8 123.9(10) . . ?
C6 C7 C10 117.6(10) . . ?
C6 C7 C8 118.5(11) . . ?
N2 C6 C7 121.9(11) . . ?
N2 C6 C5 118.1(10) . . ?
C7 C6 C5 119.8(10) . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.8(14) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(15) . . ?
C34 C33 H33 120.1 . . ?
C35 C34 H34 119.8 . . ?
C33 C34 C35 120.5(16) . . ?
C33 C34 H34 119.8 . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.6(12) . . ?
C9 C8 H8 119.2 . . ?
C10 C11 C12 120.0(11) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C19 C18 C17 115.3(10) . . ?
C23 C18 C17 122.8(10) . . ?
C23 C18 C19 121.8(10) . . ?
C18 C19 Ir1 114.6(8) . . ?
C18 C19 C20 116.4(11) . . ?
C20 C19 Ir1 127.6(9) . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.6(12) . . ?
C8 C9 H9 119.7 . . ?
N3 C13 H13 118.6 . . ?
N3 C13 C14 122.7(12) . . ?
C14 C13 H13 118.6 . . ?
C19 C20 H20 119.1 . . ?
C21 C20 C19 121.7(11) . . ?
C21 C20 H20 119.1 . . ?
C20 C21 N4 121.9(11) . . ?
C20 C21 C22 120.2(11) . . ?
C22 C21 N4 117.9(12) . . ?
C2 C3 C4 120.1(11) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C13 C14 H14 121.1 . . ?
C15 C14 C13 117.8(12) . . ?
C15 C14 H14 121.1 . . ?
C54 C53 N6 120.5(11) . . ?
C54 C53 C58 120.7(11) . . ?
C58 C53 N6 118.8(12) . . ?
C56 C55 H55 120.4 . . ?
C56 C55 C54 119.2(14) . . ?
C54 C55 H55 120.4 . . ?
C57 C56 H56 119.2 . . ?
C55 C56 C57 121.6(13) . . ?
C55 C56 H56 119.2 . . ?
C53 C54 C55 120.2(13) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.8(12) . . ?
C23 C22 H22 120.1 . . ?
C57 C58 H58 120.1 . . ?
C53 C58 C57 119.8(13) . . ?
C53 C58 H58 120.1 . . ?
C18 C23 H23 120.0 . . ?
C22 C23 C18 120.1(11) . . ?
C22 C23 H23 120.0 . . ?
N1 C5 C4 122.4(11) . . ?
N1 C5 C6 117.2(9) . . ?
C4 C5 C6 120.5(10) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 C16 120.1(12) . . ?
C14 C15 H15 119.9 . . ?
N8 Ir2 N7 77.3(4) . . ?
N9 Ir2 N8 90.5(4) . . ?
N9 Ir2 N7 97.7(4) . . ?
C77 Ir2 N8 95.2(5) . . ?
C77 Ir2 N9 79.6(5) . . ?
C77 Ir2 N7 172.1(6) . . ?
C77 Ir2 N11 94.9(5) . . ?
C77 Ir2 C100 93.7(5) . . ?
N11 Ir2 N8 95.1(4) . . ?
N11 Ir2 N9 172.4(4) . . ?
N11 Ir2 N7 88.4(4) . . ?
C100 Ir2 N8 170.5(4) . . ?
C100 Ir2 N9 94.2(4) . . ?
C100 Ir2 N7 93.9(5) . . ?
C100 Ir2 N11 80.9(4) . . ?
C70 N8 Ir2 127.1(9) . . ?
C70 N8 C64 120.9(11) . . ?
C64 N8 Ir2 112.0(8) . . ?
C75 N9 Ir2 115.9(7) . . ?
C75 N9 C71 119.9(10) . . ?
C71 N9 Ir2 124.1(8) . . ?
C76 C77 Ir2 115.1(10) . . ?
C78 C77 Ir2 127.0(10) . . ?
C78 C77 C76 117.9(13) . . ?
C63 N7 Ir2 112.2(9) . . ?
C59 N7 Ir2 127.4(10) . . ?
C59 N7 C63 120.3(13) . . ?
C102 N12 C105 118.7(11) . . ?
C102 N12 C111 121.4(12) . . ?
C111 N12 C105 117.5(11) . . ?
C82 N10 C88 117.7(9) . . ?
C79 N10 C82 123.2(10) . . ?
C79 N10 C88 118.9(9) . . ?
C94 N11 Ir2 125.4(10) . . ?
C94 N11 C98 119.8(11) . . ?
C98 N11 Ir2 114.6(8) . . ?
C104 C99 C98 122.7(11) . . ?
C100 C99 C104 119.2(10) . . ?
C100 C99 C98 118.0(11) . . ?
C95 C96 H96 121.1 . . ?
C95 C96 C97 117.8(12) . . ?
C97 C96 H96 121.1 . . ?
C102 C103 H103 119.8 . . ?
C104 C103 H103 119.8 . . ?
C104 C103 C102 120.4(12) . . ?
C88 C89 H89 120.3 . . ?
C90 C89 H89 120.3 . . ?
C90 C89 C88 119.4(14) . . ?
C76 C81 H81 118.5 . . ?
C80 C81 H81 118.5 . . ?
C80 C81 C76 122.9(11) . . ?
N12 C102 C103 120.4(12) . . ?
N12 C102 C101 121.3(12) . . ?
C101 C102 C103 118.2(11) . . ?
C99 C104 H104 119.6 . . ?
C103 C104 C99 120.8(12) . . ?
C103 C104 H104 119.6 . . ?
C102 C101 H101 119.3 . . ?
C100 C101 C102 121.3(12) . . ?
C100 C101 H101 119.3 . . ?
C77 C76 C75 115.3(12) . . ?
C81 C76 C77 119.3(12) . . ?
C81 C76 C75 125.4(11) . . ?
N11 C94 H94 118.6 . . ?
N11 C94 C95 122.7(14) . . ?
C95 C94 H94 118.6 . . ?
N8 C70 H70 119.1 . . ?
N8 C70 C69 121.8(14) . . ?
C69 C70 H70 119.1 . . ?
N8 C64 C65 120.7(11) . . ?
N8 C64 C63 119.6(12) . . ?
C63 C64 C65 119.4(12) . . ?
N9 C75 C76 114.1(10) . . ?
N9 C75 C74 119.6(11) . . ?
C74 C75 C76 126.3(12) . . ?
C96 C95 H95 120.2 . . ?
C94 C95 C96 119.7(12) . . ?
C94 C95 H95 120.2 . . ?
C81 C80 H80 120.6 . . ?
C81 C80 C79 118.7(10) . . ?
C79 C80 H80 120.6 . . ?
C77 C78 H78 118.5 . . ?
C79 C78 C77 122.9(11) . . ?
C79 C78 H78 118.5 . . ?
C68 C65 C64 117.3(12) . . ?
C68 C65 C66 123.8(12) . . ?
C66 C65 C64 118.8(12) . . ?
N9 C71 H71 119.2 . . ?
N9 C71 C72 121.6(12) . . ?
C72 C71 H71 119.2 . . ?
C62 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
C60 C61 C62 119.8(12) . . ?
C61 C62 C67 124.6(12) . . ?
C61 C62 C63 116.6(11) . . ?
C67 C62 C63 118.8(12) . . ?
C62 C67 H67 119.3 . . ?
C66 C67 C62 121.4(13) . . ?
C66 C67 H67 119.3 . . ?
N7 C63 C64 118.8(11) . . ?
N7 C63 C62 120.9(11) . . ?
C64 C63 C62 120.3(11) . . ?
C83 C82 N10 121.6(12) . . ?
C83 C82 C87 120.4(12) . . ?
C87 C82 N10 118.0(13) . . ?
C89 C88 N10 119.5(12) . . ?
C93 C88 N10 119.7(13) . . ?
C93 C88 C89 120.6(12) . . ?
N10 C79 C80 120.4(10) . . ?
N10 C79 C78 121.5(10) . . ?
C78 C79 C80 118.1(10) . . ?
C106 C105 N12 119.5(14) . . ?
C110 C105 N12 119.9(12) . . ?
C110 C105 C106 120.6(15) . . ?
C99 C100 Ir2 112.7(8) . . ?
C101 C100 Ir2 127.2(10) . . ?
C101 C100 C99 119.9(12) . . ?
N12 C111 C116 122.1(14) . . ?
C112 C111 N12 120.5(16) . . ?
C112 C111 C116 117.5(16) . . ?
C96 C97 H97 119.6 . . ?
C98 C97 C96 120.9(13) . . ?
C98 C97 H97 119.6 . . ?
C93 C92 H92 120.3 . . ?
C91 C92 H92 120.3 . . ?
C91 C92 C93 119.4(13) . . ?
C61 C60 H60 120.0 . . ?
C61 C60 C59 120.1(14) . . ?
C59 C60 H60 120.0 . . ?
C105 C106 H106 120.4 . . ?
C107 C106 C105 119.2(17) . . ?
C107 C106 H106 120.4 . . ?
C65 C68 H68 120.0 . . ?
C69 C68 C65 119.9(12) . . ?
C69 C68 H68 120.0 . . ?
C88 C93 C92 119.1(14) . . ?
C88 C93 H93 120.4 . . ?
C92 C93 H93 120.4 . . ?
C92 C91 H91 119.9 . . ?
C90 C91 C92 120.3(14) . . ?
C90 C91 H91 119.9 . . ?
C74 C73 H73 120.2 . . ?
C72 C73 H73 120.2 . . ?
C72 C73 C74 119.7(13) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 C75 120.1(13) . . ?
C73 C74 H74 120.0 . . ?
C105 C110 H110 120.1 . . ?
C105 C110 C109 119.8(16) . . ?
C109 C110 H110 120.1 . . ?
C82 C83 H83 120.3 . . ?
C82 C83 C84 119.4(15) . . ?
C84 C83 H83 120.3 . . ?
C71 C72 H72 120.4 . . ?
C73 C72 C71 119.2(12) . . ?
C73 C72 H72 120.4 . . ?
N7 C59 C60 122.2(14) . . ?
N7 C59 H59 118.9 . . ?
C60 C59 H59 118.9 . . ?
C65 C66 H66 119.5 . . ?
C67 C66 C65 121.1(12) . . ?
C67 C66 H66 119.5 . . ?
C82 C87 H87 120.4 . . ?
C86 C87 C82 119.2(15) . . ?
C86 C87 H87 120.4 . . ?
C70 C69 H69 120.4 . . ?
C68 C69 C70 119.2(14) . . ?
C68 C69 H69 120.4 . . ?
C83 C84 H84 119.7 . . ?
C85 C84 C83 120.6(16) . . ?
C85 C84 H84 119.7 . . ?
C111 C116 H116 120.1 . . ?
C115 C116 C111 119.8(19) . . ?
C115 C116 H116 120.1 . . ?
N11 C98 C99 112.8(11) . . ?
C97 C98 N11 119.2(13) . . ?
C97 C98 C99 128.0(14) . . ?
C111 C112 H112 119.1 . . ?
C111 C112 C113 122(2) . . ?
C113 C112 H112 119.1 . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 120.0(14) . . ?
C86 C85 H85 120.0 . . ?
C87 C86 H86 119.8 . . ?
C85 C86 C87 120.4(15) . . ?
C85 C86 H86 119.8 . . ?
C107 C108 H108 119.8 . . ?
C107 C108 C109 120.3(19) . . ?
C109 C108 H108 119.8 . . ?
C89 C90 H90 119.5 . . ?
C91 C90 C89 121.1(16) . . ?
C91 C90 H90 119.5 . . ?
C106 C107 C108 120.7(17) . . ?
C106 C107 H107 119.7 . . ?
C108 C107 H107 119.7 . . ?
C113 C114 H114 118.8 . . ?
C115 C114 H114 118.8 . . ?
C115 C114 C113 122(2) . . ?
C112 C113 H113 121.3 . . ?
C114 C113 C112 117.4(18) . . ?
C114 C113 H113 121.3 . . ?
C116 C115 H115 119.4 . . ?
C114 C115 C116 121(2) . . ?
C114 C115 H115 119.4 . . ?
C110 C109 H109 120.4 . . ?
C108 C109 C110 119(2) . . ?
C108 C109 H109 120.4 . . ?
F4 P1 F1 176.9(9) . . ?
F4 P1 F6 92.4(10) . . ?
F4 P1 F3 91.2(9) . . ?
F4 P1 F5 87.8(7) . . ?
F6 P1 F1 88.5(8) . . ?
F6 P1 F5 87.1(7) . . ?
F2 P1 F1 90.1(9) . . ?
F2 P1 F4 92.9(9) . . ?
F2 P1 F6 89.6(8) . . ?
F2 P1 F3 92.0(8) . . ?
F2 P1 F5 176.6(8) . . ?
F3 P1 F1 87.8(8) . . ?
F3 P1 F6 176.0(10) . . ?
F3 P1 F5 91.3(8) . . ?
F5 P1 F1 89.3(7) . . ?
F12 P2 F10 89.3(6) . . ?
F12 P2 F11 91.0(7) . . ?
F12 P2 F8 89.5(7) . . ?
F12 P2 F9 179.6(7) . . ?
F11 P2 F10 89.1(5) . . ?
F11 P2 F8 178.5(8) . . ?
F11 P2 F9 88.8(7) . . ?
F8 P2 F10 89.5(6) . . ?
F8 P2 F9 90.7(7) . . ?
F7 P2 F10 179.2(8) . . ?
F7 P2 F12 89.9(8) . . ?
F7 P2 F11 91.0(6) . . ?
F7 P2 F8 90.4(7) . . ?
F7 P2 F9 90.5(8) . . ?
F9 P2 F10 90.3(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N2 C12 C11 -180.0(9) . . . . ?
Ir1 N2 C6 C7 179.5(8) . . . . ?
Ir1 N2 C6 C5 -6.1(13) . . . . ?
Ir1 N5 C40 C41 1.6(12) . . . . ?
Ir1 N5 C40 C39 -178.7(9) . . . . ?
Ir1 N5 C36 C37 -179.4(10) . . . . ?
Ir1 N1 C1 C2 179.1(8) . . . . ?
Ir1 N1 C5 C4 -178.7(9) . . . . ?
Ir1 N1 C5 C6 1.5(12) . . . . ?
Ir1 N3 C17 C16 -173.5(9) . . . . ?
Ir1 N3 C17 C18 5.0(12) . . . . ?
Ir1 N3 C13 C14 171.6(9) . . . . ?
Ir1 C42 C43 C44 177.2(9) . . . . ?
Ir1 C42 C41 C40 2.0(14) . . . . ?
Ir1 C42 C41 C46 -177.1(9) . . . . ?
Ir1 C19 C20 C21 164.9(9) . . . . ?
N2 C12 C11 C10 2.1(19) . . . . ?
N2 C6 C5 N1 3.2(15) . . . . ?
N2 C6 C5 C4 -176.6(10) . . . . ?
N4 C24 C29 C28 -177.4(13) . . . . ?
N4 C30 C31 C32 -179.2(14) . . . . ?
N4 C21 C22 C23 -179.4(11) . . . . ?
N5 C40 C41 C42 -2.4(15) . . . . ?
N5 C40 C41 C46 176.7(11) . . . . ?
N5 C40 C39 C38 -0.7(18) . . . . ?
N3 C17 C16 C15 1.3(18) . . . . ?
N3 C17 C18 C19 -12.1(14) . . . . ?
N3 C17 C18 C23 167.6(10) . . . . ?
N3 C13 C14 C15 0.7(18) . . . . ?
N6 C47 C52 C51 179.7(12) . . . . ?
N6 C47 C48 C49 -177.2(12) . . . . ?
N6 C53 C54 C55 -178.9(11) . . . . ?
N6 C53 C58 C57 178.9(12) . . . . ?
C47 N6 C44 C43 -21.6(18) . . . . ?
C47 N6 C44 C45 159.3(11) . . . . ?
C47 N6 C53 C54 114.6(13) . . . . ?
C47 N6 C53 C58 -63.6(16) . . . . ?
C47 C52 C51 C50 -4(2) . . . . ?
C42 C43 C44 N6 -179.8(11) . . . . ?
C42 C43 C44 C45 -0.7(17) . . . . ?
C42 C41 C46 C45 -0.4(19) . . . . ?
C10 C7 C6 N2 -0.4(16) . . . . ?
C10 C7 C6 C5 -174.7(10) . . . . ?
C10 C7 C8 C9 176.8(12) . . . . ?
C40 N5 C36 C37 1.4(18) . . . . ?
C40 C41 C46 C45 -179.4(11) . . . . ?
C43 C42 C41 C40 179.3(11) . . . . ?
C43 C42 C41 C46 0.2(18) . . . . ?
C52 C47 C48 C49 -1(2) . . . . ?
C52 C51 C50 C49 2(2) . . . . ?
C37 C38 C39 C40 -1(2) . . . . ?
C38 C37 C36 N5 -3(2) . . . . ?
C41 C42 C43 C44 0.3(17) . . . . ?
C41 C40 C39 C38 178.9(12) . . . . ?
C36 N5 C40 C41 -179.1(10) . . . . ?
C36 N5 C40 C39 0.5(17) . . . . ?
C36 C37 C38 C39 3(2) . . . . ?
C44 N6 C47 C52 -50.0(17) . . . . ?
C44 N6 C47 C48 125.7(13) . . . . ?
C44 N6 C53 C54 -75.7(16) . . . . ?
C44 N6 C53 C58 106.1(14) . . . . ?
C44 C45 C46 C41 0.0(18) . . . . ?
C25 C24 C29 C28 1(2) . . . . ?
C24 N4 C30 C35 168.4(13) . . . . ?
C24 N4 C30 C31 -9.4(19) . . . . ?
C24 N4 C21 C20 127.0(13) . . . . ?
C24 N4 C21 C22 -52.5(16) . . . . ?
C24 C25 C26 C27 -1(2) . . . . ?
C24 C29 C28 C27 0(2) . . . . ?
C17 N3 C13 C14 0.2(17) . . . . ?
C17 C16 C15 C14 0(2) . . . . ?
C17 C18 C19 Ir1 13.7(12) . . . . ?
C17 C18 C19 C20 -178.6(10) . . . . ?
C17 C18 C23 C22 179.3(11) . . . . ?
C35 C30 C31 C32 3(2) . . . . ?
C30 N4 C24 C25 99.6(15) . . . . ?
C30 N4 C24 C29 -81.8(17) . . . . ?
C30 N4 C21 C20 -40.3(18) . . . . ?
C30 N4 C21 C22 140.2(13) . . . . ?
C30 C35 C34 C33 0(3) . . . . ?
C30 C31 C32 C33 -2(3) . . . . ?
C31 C32 C33 C34 0(3) . . . . ?
C12 N2 C6 C7 2.0(17) . . . . ?
C12 N2 C6 C5 176.3(11) . . . . ?
C39 C40 C41 C42 178.0(12) . . . . ?
C39 C40 C41 C46 -3(2) . . . . ?
C48 C47 C52 C51 4(2) . . . . ?
C48 C49 C50 C51 0(2) . . . . ?
C50 C49 C48 C47 -1(2) . . . . ?
C16 C17 C18 C19 166.2(12) . . . . ?
C16 C17 C18 C23 -14.1(18) . . . . ?
C46 C45 C44 N6 179.6(11) . . . . ?
C46 C45 C44 C43 0.5(17) . . . . ?
C28 C27 C26 C25 2(2) . . . . ?
C1 N1 C5 C4 4.0(16) . . . . ?
C1 N1 C5 C6 -175.8(10) . . . . ?
C1 C2 C3 C4 0.1(18) . . . . ?
C26 C25 C24 N4 178.0(11) . . . . ?
C26 C25 C24 C29 -1(2) . . . . ?
C26 C27 C28 C29 -1(2) . . . . ?
C7 C10 C11 C12 -0.6(19) . . . . ?
C7 C6 C5 N1 177.7(10) . . . . ?
C7 C6 C5 C4 -2.1(16) . . . . ?
C7 C8 C9 C4 -2.5(19) . . . . ?
C6 N2 C12 C11 -2.8(18) . . . . ?
C6 C7 C8 C9 -1.4(17) . . . . ?
C32 C33 C34 C35 1(3) . . . . ?
C34 C35 C30 N4 -179.4(15) . . . . ?
C34 C35 C30 C31 -2(2) . . . . ?
C8 C7 C6 N2 178.0(11) . . . . ?
C8 C7 C6 C5 3.7(15) . . . . ?
C11 C10 C7 C6 -0.2(17) . . . . ?
C11 C10 C7 C8 -178.5(12) . . . . ?
C18 C17 C16 C15 -176.9(12) . . . . ?
C18 C19 C20 C21 -0.9(16) . . . . ?
C19 C18 C23 C22 -1.0(16) . . . . ?
C19 C20 C21 N4 -179.9(11) . . . . ?
C19 C20 C21 C22 -0.4(18) . . . . ?
C9 C4 C3 C2 179.5(12) . . . . ?
C9 C4 C5 N1 178.4(11) . . . . ?
C9 C4 C5 C6 -1.8(17) . . . . ?
C13 N3 C17 C16 -1.2(16) . . . . ?
C13 N3 C17 C18 177.2(10) . . . . ?
C13 C14 C15 C16 -0.6(19) . . . . ?
C20 C21 C22 C23 1.1(18) . . . . ?
C21 N4 C24 C25 -68.2(16) . . . . ?
C21 N4 C24 C29 110.3(15) . . . . ?
C21 N4 C30 C35 -25(2) . . . . ?
C21 N4 C30 C31 157.5(13) . . . . ?
C21 C22 C23 C18 -0.4(17) . . . . ?
C3 C2 C1 N1 2.1(19) . . . . ?
C3 C4 C9 C8 -175.5(12) . . . . ?
C3 C4 C5 N1 -1.9(17) . . . . ?
C3 C4 C5 C6 177.9(10) . . . . ?
C53 N6 C47 C52 119.6(14) . . . . ?
C53 N6 C47 C48 -64.7(16) . . . . ?
C53 N6 C44 C43 169.3(11) . . . . ?
C53 N6 C44 C45 -9.8(18) . . . . ?
C56 C57 C58 C53 -2(2) . . . . ?
C56 C55 C54 C53 2.4(19) . . . . ?
C54 C53 C58 C57 1(2) . . . . ?
C54 C55 C56 C57 -4(2) . . . . ?
C58 C57 C56 C55 4(2) . . . . ?
C58 C53 C54 C55 -0.7(19) . . . . ?
C23 C18 C19 Ir1 -166.1(8) . . . . ?
C23 C18 C19 C20 1.6(15) . . . . ?
C5 N1 C1 C2 -4.1(17) . . . . ?
C5 C4 C9 C8 4.1(18) . . . . ?
C5 C4 C3 C2 -0.2(18) . . . . ?
Ir2 N8 C70 C69 -176.3(11) . . . . ?
Ir2 N8 C64 C65 173.7(9) . . . . ?
Ir2 N8 C64 C63 0.9(14) . . . . ?
Ir2 N9 C75 C76 -2.4(14) . . . . ?
Ir2 N9 C75 C74 176.9(10) . . . . ?
Ir2 N9 C71 C72 -178.4(11) . . . . ?
Ir2 C77 C76 C81 176.2(10) . . . . ?
Ir2 C77 C76 C75 -2.5(15) . . . . ?
Ir2 C77 C78 C79 -176.3(10) . . . . ?
Ir2 N7 C63 C64 4.7(13) . . . . ?
Ir2 N7 C63 C62 -177.8(8) . . . . ?
Ir2 N7 C59 C60 -179.3(11) . . . . ?
Ir2 N11 C94 C95 -174.9(9) . . . . ?
Ir2 N11 C98 C99 -2.2(13) . . . . ?
Ir2 N11 C98 C97 175.2(10) . . . . ?
N8 C70 C69 C68 0(2) . . . . ?
N8 C64 C65 C68 5.5(17) . . . . ?
N8 C64 C65 C66 -177.9(11) . . . . ?
N8 C64 C63 N7 -3.9(17) . . . . ?
N8 C64 C63 C62 178.6(11) . . . . ?
N9 C75 C74 C73 0(2) . . . . ?
N9 C71 C72 C73 3(2) . . . . ?
C77 C76 C75 N9 3.2(16) . . . . ?
C77 C76 C75 C74 -176.0(13) . . . . ?
C77 C78 C79 N10 179.2(13) . . . . ?
C77 C78 C79 C80 -0.8(19) . . . . ?
N12 C102 C101 C100 -175.9(11) . . . . ?
N12 C105 C106 C107 -177.8(14) . . . . ?
N12 C105 C110 C109 -179.7(13) . . . . ?
N12 C111 C116 C115 178.2(14) . . . . ?
N12 C111 C112 C113 -177.0(13) . . . . ?
N10 C82 C83 C84 177.4(12) . . . . ?
N10 C82 C87 C86 -177.6(14) . . . . ?
N10 C88 C93 C92 177.0(12) . . . . ?
N11 C94 C95 C96 0.5(19) . . . . ?
C96 C97 C98 N11 -0.1(19) . . . . ?
C96 C97 C98 C99 177.0(12) . . . . ?
C103 C102 C101 C100 1.7(17) . . . . ?
C89 C88 C93 C92 1(2) . . . . ?
C81 C76 C75 N9 -175.5(12) . . . . ?
C81 C76 C75 C74 5(2) . . . . ?
C81 C80 C79 N10 177.1(12) . . . . ?
C81 C80 C79 C78 -2.9(17) . . . . ?
C102 N12 C105 C106 70.5(17) . . . . ?
C102 N12 C105 C110 -110.3(14) . . . . ?
C102 N12 C111 C116 40(2) . . . . ?
C102 N12 C111 C112 -138.7(15) . . . . ?
C102 C103 C104 C99 3.4(19) . . . . ?
C102 C101 C100 Ir2 -171.5(8) . . . . ?
C102 C101 C100 C99 2.5(17) . . . . ?
C104 C99 C100 Ir2 171.0(8) . . . . ?
C104 C99 C100 C101 -3.8(16) . . . . ?
C104 C99 C98 N11 -173.2(10) . . . . ?
C104 C99 C98 C97 10(2) . . . . ?
C104 C103 C102 N12 173.0(12) . . . . ?
C104 C103 C102 C101 -4.6(18) . . . . ?
C76 C77 C78 C79 4(2) . . . . ?
C76 C81 C80 C79 3.0(18) . . . . ?
C76 C75 C74 C73 179.5(14) . . . . ?
C94 N11 C98 C99 -177.8(10) . . . . ?
C94 N11 C98 C97 -0.3(18) . . . . ?
C70 N8 C64 C65 -4.9(18) . . . . ?
C70 N8 C64 C63 -177.7(12) . . . . ?
C64 N8 C70 C69 2(2) . . . . ?
C64 C65 C68 C69 -4(2) . . . . ?
C64 C65 C66 C67 3(2) . . . . ?
C75 N9 C71 C72 -3(2) . . . . ?
C95 C96 C97 C98 0.6(19) . . . . ?
C80 C81 C76 C77 0.8(19) . . . . ?
C80 C81 C76 C75 179.4(11) . . . . ?
C78 C77 C76 C81 -4.4(19) . . . . ?
C78 C77 C76 C75 176.8(12) . . . . ?
C65 C64 C63 N7 -176.8(10) . . . . ?
C65 C64 C63 C62 5.6(17) . . . . ?
C65 C68 C69 C70 1(2) . . . . ?
C71 N9 C75 C76 -177.9(11) . . . . ?
C71 N9 C75 C74 1.4(19) . . . . ?
C61 C62 C67 C66 -175.0(14) . . . . ?
C61 C62 C63 N7 -4.6(17) . . . . ?
C61 C62 C63 C64 172.9(11) . . . . ?
C61 C60 C59 N7 0(2) . . . . ?
C62 C61 C60 C59 0(2) . . . . ?
C62 C67 C66 C65 -1(2) . . . . ?
C67 C62 C63 N7 178.6(11) . . . . ?
C67 C62 C63 C64 -3.9(17) . . . . ?
C63 N7 C59 C60 -2(2) . . . . ?
C63 C64 C65 C68 178.4(11) . . . . ?
C63 C64 C65 C66 -5.1(17) . . . . ?
C63 C62 C67 C66 2(2) . . . . ?
C82 N10 C88 C89 -95.2(15) . . . . ?
C82 N10 C88 C93 88.8(15) . . . . ?
C82 N10 C79 C80 11.4(19) . . . . ?
C82 N10 C79 C78 -168.5(12) . . . . ?
C82 C83 C84 C85 2(2) . . . . ?
C82 C87 C86 C85 -2(3) . . . . ?
C88 N10 C82 C83 -95.4(16) . . . . ?
C88 N10 C82 C87 84.1(15) . . . . ?
C88 N10 C79 C80 -173.6(11) . . . . ?
C88 N10 C79 C78 6.5(19) . . . . ?
C88 C89 C90 C91 0(3) . . . . ?
C79 N10 C82 C83 79.7(16) . . . . ?
C79 N10 C82 C87 -100.8(16) . . . . ?
C79 N10 C88 C89 89.5(16) . . . . ?
C79 N10 C88 C93 -86.5(15) . . . . ?
C105 N12 C102 C103 -163.1(12) . . . . ?
C105 N12 C102 C101 14.4(18) . . . . ?
C105 N12 C111 C116 -122.1(15) . . . . ?
C105 N12 C111 C112 58.8(18) . . . . ?
C105 C106 C107 C108 -2(3) . . . . ?
C105 C110 C109 C108 -3(3) . . . . ?
C100 C99 C104 C103 0.9(17) . . . . ?
C100 C99 C98 N11 8.8(15) . . . . ?
C100 C99 C98 C97 -168.3(13) . . . . ?
C111 N12 C102 C103 34.6(18) . . . . ?
C111 N12 C102 C101 -147.9(12) . . . . ?
C111 N12 C105 C106 -126.5(14) . . . . ?
C111 N12 C105 C110 52.7(18) . . . . ?
C111 C116 C115 C114 -1(3) . . . . ?
C111 C112 C113 C114 -2(2) . . . . ?
C97 C96 C95 C94 -0.8(18) . . . . ?
C92 C91 C90 C89 1(2) . . . . ?
C60 C61 C62 C67 179.2(13) . . . . ?
C60 C61 C62 C63 2.6(19) . . . . ?
C106 C105 C110 C109 0(2) . . . . ?
C68 C65 C66 C67 179.1(14) . . . . ?
C93 C92 C91 C90 -1(2) . . . . ?
C91 C92 C93 C88 0(2) . . . . ?
C74 C73 C72 C71 -1(3) . . . . ?
C110 C105 C106 C107 3(2) . . . . ?
C83 C82 C87 C86 2(2) . . . . ?
C83 C84 C85 C86 -2(2) . . . . ?
C72 C73 C74 C75 0(3) . . . . ?
C59 N7 C63 C64 -173.4(12) . . . . ?
C59 N7 C63 C62 4.1(17) . . . . ?
C66 C65 C68 C69 -179.9(14) . . . . ?
C87 C82 C83 C84 -2(2) . . . . ?
C84 C85 C86 C87 2(3) . . . . ?
C116 C111 C112 C113 4(2) . . . . ?
C98 N11 C94 C95 0.1(17) . . . . ?
C98 C99 C104 C103 -177.0(12) . . . . ?
C98 C99 C100 Ir2 -11.0(13) . . . . ?
C98 C99 C100 C101 174.2(11) . . . . ?
C112 C111 C116 C115 -3(2) . . . . ?
C90 C89 C88 N10 -177.1(14) . . . . ?
C90 C89 C88 C93 -1(2) . . . . ?
C107 C108 C109 C110 4(3) . . . . ?
C113 C114 C115 C116 3(3) . . . . ?
C115 C114 C113 C112 -2(3) . . . . ?
C109 C108 C107 C106 -2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
