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

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

data_20200924-ldc-c_sq
_database_code_depnum_ccdc_archive 'CCDC 2168410'
loop_
_audit_author_name
_audit_author_address
'Xuanjun Zhang'
;Faculty of Health Sciences, University of Macau,
China
;
_audit_update_record             
;
2022-04-24 deposited with the CCDC.	2022-07-21 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            'C62 H34 Br2 F12 Ir2 N6'
_chemical_formula_weight         1635.17

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'
Br Br -0.6763 1.2805 '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'

_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                   13.7058(3)
_cell_length_b                   14.0426(3)
_cell_length_c                   17.1285(4)
_cell_angle_alpha                68.050(2)
_cell_angle_beta                 69.556(2)
_cell_angle_gamma                81.803(2)
_cell_volume                     2864.80(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    297.2(2)
_cell_measurement_reflns_used    25945
_cell_measurement_theta_min      2.9260
_cell_measurement_theta_max      76.2320

_exptl_crystal_description       block
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.896
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    11.241
_shelx_estimated_absorpt_T_min   0.201
_shelx_estimated_absorpt_T_max   0.431
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.24671
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296.8(3)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            38829
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.938
_diffrn_reflns_theta_max         77.329
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11665
_reflns_number_gt                10478
_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    ?
_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)+(0.0626P)²+3.8062P] 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         11665
_refine_ls_number_parameters     757
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.1074
_refine_ls_wR_factor_gt          0.1044
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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
Ir1 Ir 0.24443(2) 0.46744(2) 0.26212(2) 0.04230(7) Uani 1 1 d . . . . .
Ir2 Ir 0.30319(2) 0.17525(2) 0.35352(2) 0.04479(7) Uani 1 1 d . . . . .
Br1 Br 0.13924(4) 0.29980(4) 0.37641(4) 0.05336(12) Uani 1 1 d . . . . .
Br2 Br 0.40314(4) 0.34136(4) 0.23666(4) 0.05604(13) Uani 1 1 d . . . . .
N7 N 0.2726(3) 0.4934(3) 0.3623(3) 0.0454(8) Uani 1 1 d . . . . .
N5 N 0.2153(3) 0.4566(3) 0.1560(3) 0.0515(9) Uani 1 1 d . . . . .
N3 N 0.2637(3) 0.1366(3) 0.2637(3) 0.0503(9) Uani 1 1 d . . . . .
N1 N 0.3514(3) 0.1940(3) 0.4472(3) 0.0515(9) Uani 1 1 d . . . . .
N8 N 0.3896(3) 0.4873(4) 0.4384(3) 0.0628(11) Uani 1 1 d . . . . .
C8 C 0.4497(4) 0.1662(4) 0.4450(3) 0.0512(10) Uani 1 1 d . . . . .
C15 C 0.4422(3) 0.1046(4) 0.3325(3) 0.0497(10) Uani 1 1 d . . . . .
C53 C 0.1965(3) 0.5405(3) 0.4108(3) 0.0471(9) Uani 1 1 d . . . . .
C9 C 0.5020(4) 0.1131(4) 0.3819(3) 0.0537(11) Uani 1 1 d . . . . .
C45 C 0.3311(3) 0.5827(4) 0.1619(3) 0.0491(10) Uani 1 1 d . . . . .
F4 F 0.1575(4) -0.1761(6) 0.7035(4) 0.159(3) Uani 1 1 d . . . . .
F11 F 0.4316(4) 0.8468(4) 0.1654(4) 0.137(2) Uani 1 1 d . . . . .
N2 N 0.3156(4) 0.2532(5) 0.5671(3) 0.0748(14) Uani 1 1 d . . . . .
C38 C 0.2818(4) 0.5057(4) 0.0753(3) 0.0554(11) Uani 1 1 d . . . . .
C55 C 0.1261(3) 0.5611(3) 0.2926(3) 0.0460(9) Uani 1 1 d . . . . .
C52 C 0.2108(4) 0.5497(4) 0.4862(3) 0.0516(10) Uani 1 1 d . . . . .
C39 C 0.3440(4) 0.5824(4) 0.0764(3) 0.0544(11) Uani 1 1 d . . . . .
F6 F -0.0006(3) -0.1593(5) 0.7134(3) 0.1276(19) Uani 1 1 d . . . . .
C14 C 0.4893(4) 0.0634(4) 0.2662(4) 0.0574(12) Uani 1 1 d . . . . .
H14 H 0.450698 0.057088 0.233355 0.069 Uiso 1 1 calc R U . . .
C23 C 0.2185(4) 0.0452(4) 0.2943(4) 0.0570(12) Uani 1 1 d . . . . .
C54 C 0.1136(3) 0.5823(4) 0.3710(3) 0.0480(9) Uani 1 1 d . . . . .
C57 C -0.0204(4) 0.6720(5) 0.2722(4) 0.0646(13) Uani 1 1 d . . . . .
C46 C 0.3655(4) 0.4700(4) 0.3788(4) 0.0541(11) Uani 1 1 d . . . . .
H46 H 0.416245 0.438438 0.343474 0.065 Uiso 1 1 calc R U . . .
C44 C 0.3783(4) 0.6577(4) 0.1690(3) 0.0551(11) Uani 1 1 d . . . . .
H44 H 0.369495 0.659243 0.224829 0.066 Uiso 1 1 calc R U . . .
F3 F 0.5887(4) 0.0027(5) 0.1218(4) 0.1223(18) Uani 1 1 d . . . . .
C30 C 0.2199(3) 0.0476(4) 0.4353(4) 0.0516(11) Uani 1 1 d . . . . .
F1 F 0.6813(6) -0.0955(5) 0.1901(4) 0.156(3) Uani 1 1 d . . . . .
C47 C 0.3110(4) 0.5255(4) 0.4961(4) 0.0559(11) Uani 1 1 d . . . . .
C24 C 0.1834(4) -0.0004(4) 0.3915(4) 0.0569(12) Uani 1 1 d . . . . .
C1 C 0.2884(4) 0.2348(5) 0.5096(4) 0.0646(13) Uani 1 1 d . . . . .
H1 H 0.219961 0.250498 0.510197 0.078 Uiso 1 1 calc R U . . .
N6 N 0.1214(4) 0.3877(5) 0.0971(4) 0.0806(15) Uani 1 1 d . . . . .
C42 C 0.4385(5) 0.7309(4) 0.0940(4) 0.0638(13) Uani 1 1 d . . . . .
F12 F 0.5255(6) 0.8870(4) 0.0320(4) 0.150(3) Uani 1 1 d . . . . .
C29 C 0.1874(4) 0.0114(4) 0.5266(4) 0.0584(12) Uani 1 1 d . . . . .
H29 H 0.211226 0.041999 0.556106 0.070 Uiso 1 1 calc R U . . .
C22 C 0.2108(4) 0.0039(5) 0.2326(5) 0.0705(15) Uani 1 1 d . . . . .
C56 C 0.0586(4) 0.6077(4) 0.2454(4) 0.0552(11) Uani 1 1 d . . . . .
H56 H 0.066821 0.595276 0.193745 0.066 Uiso 1 1 calc R U . . .
C7 C 0.4890(4) 0.1892(4) 0.5034(4) 0.0601(12) Uani 1 1 d . . . . .
F10 F 0.5710(5) 0.7738(5) 0.1294(6) 0.164(3) Uani 1 1 d . . . . .
N4 N 0.2723(5) 0.1669(5) 0.1161(4) 0.0809(15) Uani 1 1 d . . . . .
F8 F -0.1164(7) 0.8171(5) 0.2177(6) 0.186(4) Uani 1 1 d . . . . .
C41 C 0.4504(6) 0.7322(5) 0.0105(4) 0.0771(17) Uani 1 1 d . . . . .
H41 H 0.491081 0.781969 -0.039670 0.093 Uiso 1 1 calc R U . . .
F7 F -0.1805(5) 0.6833(6) 0.2501(5) 0.156(3) Uani 1 1 d . . . . .
C37 C 0.2816(5) 0.4809(5) 0.0021(4) 0.0669(14) Uani 1 1 d . . . . .
C40 C 0.4018(5) 0.6595(5) 0.0017(4) 0.0701(15) Uani 1 1 d . . . . .
H40 H 0.407649 0.661745 -0.054685 0.084 Uiso 1 1 calc R U . . .
F2 F 0.7257(5) 0.0540(6) 0.1148(4) 0.175(3) Uani 1 1 d . . . . .
C26 C 0.0791(5) -0.1139(5) 0.5342(5) 0.0762(17) Uani 1 1 d . . . . .
H26 H 0.031130 -0.166599 0.567421 0.091 Uiso 1 1 calc R U . . .
C2 C 0.4161(5) 0.2335(5) 0.5648(4) 0.0649(13) Uani 1 1 d . . . . .
C48 C 0.3322(5) 0.5397(5) 0.5656(4) 0.0746(16) Uani 1 1 d . . . . .
H48 H 0.398588 0.525254 0.570603 0.090 Uiso 1 1 calc R U . . .
C17 C 0.2353(5) 0.0690(6) 0.1443(5) 0.0803(18) Uani 1 1 d . . . . .
C51 C 0.1321(4) 0.5801(5) 0.5533(4) 0.0650(13) Uani 1 1 d . . . . .
H51 H 0.064396 0.592276 0.551322 0.078 Uiso 1 1 calc R U . . .
C16 C 0.2872(5) 0.1924(4) 0.1756(4) 0.0651(13) Uani 1 1 d . . . . .
H16 H 0.317478 0.255858 0.156226 0.078 Uiso 1 1 calc R U . . .
C12 C 0.5923(4) 0.0315(4) 0.2476(4) 0.0620(12) Uani 1 1 d . . . . .
F5 F 0.0776(6) -0.0390(5) 0.7085(3) 0.157(3) Uani 1 1 d . . . . .
C27 C 0.1191(4) -0.0706(4) 0.5757(4) 0.0660(14) Uani 1 1 d . . . . .
C31 C 0.1371(4) 0.4010(5) 0.1620(4) 0.0656(14) Uani 1 1 d . . . . .
H31 H 0.090886 0.369703 0.218564 0.079 Uiso 1 1 calc R U . . .
C25 C 0.1105(4) -0.0788(4) 0.4424(5) 0.0698(15) Uani 1 1 d . . . . .
H25 H 0.082774 -0.107643 0.414060 0.084 Uiso 1 1 calc R U . . .
C59 C -0.0330(5) 0.6930(5) 0.3483(4) 0.0756(16) Uani 1 1 d . . . . .
H59 H -0.086458 0.736807 0.366222 0.091 Uiso 1 1 calc R U . . .
C50 C 0.1559(6) 0.5912(6) 0.6201(4) 0.0818(18) Uani 1 1 d . . . . .
H50 H 0.103859 0.610687 0.663587 0.098 Uiso 1 1 calc R U . . .
C60 C 0.0332(4) 0.6491(5) 0.3972(4) 0.0665(14) Uani 1 1 d . . . . .
H60 H 0.024778 0.663779 0.447853 0.080 Uiso 1 1 calc R U . . .
C13 C 0.6464(5) -0.0021(5) 0.1699(5) 0.0751(16) Uani 1 1 d . . . . .
C32 C 0.1962(5) 0.4235(6) 0.0159(4) 0.0779(17) Uani 1 1 d . . . . .
C58 C -0.0891(6) 0.7244(7) 0.2171(5) 0.088(2) Uani 1 1 d . . . . .
C28 C 0.0876(5) -0.1110(6) 0.6739(5) 0.088(2) Uani 1 1 d . . . . .
F9 F -0.0549(6) 0.7265(9) 0.1392(4) 0.231(5) Uani 1 1 d . . . . .
C36 C 0.3614(6) 0.5044(6) -0.0815(4) 0.0832(19) Uani 1 1 d . . . . .
H36 H 0.419748 0.539617 -0.091851 0.100 Uiso 1 1 calc R U . . .
C21 C 0.1845(6) -0.0998(6) 0.2536(6) 0.092(2) Uani 1 1 d . . . . .
H21 H 0.171403 -0.146388 0.311325 0.110 Uiso 1 1 calc R U . . .
C6 C 0.5919(6) 0.1840(6) 0.5077(6) 0.099(2) Uani 1 1 d . . . . .
H6 H 0.644252 0.164799 0.464183 0.118 Uiso 1 1 calc DR U . . .
C43 C 0.4903(6) 0.8104(5) 0.1047(5) 0.0810(19) Uani 1 1 d . . . . .
C5 C 0.6210(7) 0.2020(7) 0.5630(7) 0.109(3) Uani 1 1 d . . . . .
H5 H 0.689208 0.188531 0.563527 0.131 Uiso 1 1 calc R U . . .
C11 C 0.6483(5) 0.0327(7) 0.2999(5) 0.090(2) Uani 1 1 d . . . . .
H11 H 0.718023 0.012569 0.287769 0.108 Uiso 1 1 calc R U . . .
C10 C 0.6015(5) 0.0621(6) 0.3650(5) 0.091(2) Uani 1 1 d . . . . .
H10 H 0.635269 0.049259 0.406547 0.110 Uiso 1 1 calc DR U . . .
C49 C 0.2577(6) 0.5737(6) 0.6248(4) 0.0814(18) Uani 1 1 d . . . . .
H49 H 0.273279 0.585787 0.668894 0.098 Uiso 1 1 calc R U . . .
C3 C 0.4483(6) 0.2578(6) 0.6238(5) 0.0856(19) Uani 1 1 d . . . . .
H3 H 0.400217 0.284846 0.664258 0.103 Uiso 1 1 calc R U . . .
C18 C 0.2244(8) 0.0369(8) 0.0785(6) 0.122(3) Uani 1 1 d . . . . .
H18 H 0.237563 0.082093 0.020226 0.146 Uiso 1 1 calc R U . . .
C4 C 0.5482(6) 0.2427(6) 0.6233(5) 0.0866(19) Uani 1 1 d . . . . .
H4 H 0.568343 0.259453 0.663018 0.104 Uiso 1 1 calc R U . . .
C34 C 0.2679(8) 0.4234(8) -0.1343(5) 0.114(3) Uani 1 1 d . . . . .
H34 H 0.263383 0.406051 -0.180325 0.137 Uiso 1 1 calc R U . . .
C35 C 0.3535(8) 0.4763(8) -0.1461(5) 0.108(3) Uani 1 1 d . . . . .
H35 H 0.406949 0.492706 -0.200347 0.130 Uiso 1 1 calc R U . . .
C33 C 0.1908(7) 0.3975(8) -0.0541(5) 0.110(3) Uani 1 1 d . . . . .
H33 H 0.133411 0.361983 -0.045474 0.132 Uiso 1 1 calc R U . . .
C20 C 0.1787(7) -0.1298(8) 0.1883(7) 0.123(4) Uani 1 1 d . . . . .
H20 H 0.164106 -0.197950 0.201877 0.148 Uiso 1 1 calc R U . . .
C19 C 0.1940(8) -0.0618(10) 0.1022(7) 0.139(5) Uani 1 1 d . . . . .
H19 H 0.183592 -0.082945 0.060378 0.167 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C55 1.987(4) . ?
Ir1 C45 2.006(5) . ?
Ir1 N7 2.048(4) . ?
Ir1 N5 2.053(4) . ?
Ir1 Br2 2.6216(5) . ?
Ir1 Br1 2.6464(5) . ?
Ir2 C15 1.998(5) . ?
Ir2 C30 2.016(5) . ?
Ir2 N1 2.046(4) . ?
Ir2 N3 2.060(4) . ?
Ir2 Br2 2.6133(5) . ?
Ir2 Br1 2.6531(5) . ?
N7 C53 1.352(6) . ?
N7 C46 1.368(6) . ?
N5 C38 1.344(6) . ?
N5 C31 1.367(6) . ?
N3 C23 1.343(6) . ?
N3 C16 1.358(7) . ?
N1 C8 1.339(6) . ?
N1 C1 1.374(7) . ?
N8 C46 1.286(7) . ?
N8 C47 1.383(7) . ?
C8 C7 1.437(7) . ?
C8 C9 1.465(7) . ?
C15 C14 1.383(7) . ?
C15 C9 1.411(7) . ?
C53 C52 1.426(7) . ?
C53 C54 1.468(6) . ?
C9 C10 1.434(8) . ?
C45 C44 1.374(6) . ?
C45 C39 1.414(7) . ?
F4 C28 1.323(9) . ?
F11 C43 1.297(8) . ?
N2 C1 1.285(7) . ?
N2 C2 1.356(8) . ?
C38 C37 1.421(7) . ?
C38 C39 1.475(7) . ?
C55 C56 1.376(7) . ?
C55 C54 1.429(6) . ?
C52 C47 1.419(7) . ?
C52 C51 1.426(7) . ?
C39 C40 1.392(7) . ?
F6 C28 1.303(7) . ?
C14 C12 1.381(7) . ?
C14 H14 0.9300 . ?
C23 C22 1.421(8) . ?
C23 C24 1.465(8) . ?
C54 C60 1.403(7) . ?
C57 C56 1.373(8) . ?
C57 C59 1.388(9) . ?
C57 C58 1.491(8) . ?
C46 H46 0.9300 . ?
C44 C42 1.378(7) . ?
C44 H44 0.9300 . ?
F3 C13 1.307(8) . ?
C30 C29 1.373(7) . ?
C30 C24 1.416(7) . ?
F1 C13 1.291(8) . ?
C47 C48 1.406(8) . ?
C24 C25 1.399(7) . ?
C1 H1 0.9300 . ?
N6 C31 1.286(7) . ?
N6 C32 1.366(8) . ?
C42 C41 1.375(9) . ?
C42 C43 1.502(8) . ?
F12 C43 1.291(8) . ?
C29 C27 1.393(7) . ?
C29 H29 0.9300 . ?
C22 C17 1.391(10) . ?
C22 C21 1.432(9) . ?
C56 H56 0.9300 . ?
C7 C6 1.428(8) . ?
C7 C2 1.439(8) . ?
F10 C43 1.292(9) . ?
N4 C16 1.284(7) . ?
N4 C17 1.383(9) . ?
F8 C58 1.306(10) . ?
C41 C40 1.374(8) . ?
C41 H41 0.9300 . ?
F7 C58 1.299(10) . ?
C37 C32 1.416(8) . ?
C37 C36 1.418(8) . ?
C40 H40 0.9300 . ?
F2 C13 1.290(8) . ?
C26 C27 1.367(10) . ?
C26 C25 1.381(10) . ?
C26 H26 0.9300 . ?
C2 C3 1.394(8) . ?
C48 C49 1.342(9) . ?
C48 H48 0.9300 . ?
C17 C18 1.417(10) . ?
C51 C50 1.360(8) . ?
C51 H51 0.9300 . ?
C16 H16 0.9300 . ?
C12 C11 1.372(9) . ?
C12 C13 1.491(8) . ?
F5 C28 1.320(10) . ?
C27 C28 1.479(9) . ?
C31 H31 0.9300 . ?
C25 H25 0.9300 . ?
C59 C60 1.376(8) . ?
C59 H59 0.9300 . ?
C50 C49 1.406(10) . ?
C50 H50 0.9300 . ?
C60 H60 0.9300 . ?
C32 C33 1.404(9) . ?
C58 F9 1.241(9) . ?
C36 C35 1.347(10) . ?
C36 H36 0.9300 . ?
C21 C20 1.363(11) . ?
C21 H21 0.9300 . ?
C6 C5 1.260(9) . ?
C6 H6 0.9300 . ?
C5 C4 1.396(12) . ?
C5 H5 0.9300 . ?
C11 C10 1.263(9) . ?
C11 H11 0.9300 . ?
C10 H10 0.9300 . ?
C49 H49 0.9300 . ?
C3 C4 1.353(10) . ?
C3 H3 0.9300 . ?
C18 C19 1.373(13) . ?
C18 H18 0.9300 . ?
C4 H4 0.9300 . ?
C34 C33 1.364(11) . ?
C34 C35 1.393(12) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C33 H33 0.9300 . ?
C20 C19 1.385(16) . ?
C20 H20 0.9300 . ?
C19 H19 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C55 Ir1 C45 92.69(19) . . ?
C55 Ir1 N7 79.39(17) . . ?
C45 Ir1 N7 96.42(17) . . ?
C55 Ir1 N5 97.14(18) . . ?
C45 Ir1 N5 79.32(18) . . ?
N7 Ir1 N5 174.44(15) . . ?
C55 Ir1 Br2 174.40(13) . . ?
C45 Ir1 Br2 89.37(14) . . ?
N7 Ir1 Br2 95.20(11) . . ?
N5 Ir1 Br2 88.36(12) . . ?
C55 Ir1 Br1 93.59(12) . . ?
C45 Ir1 Br1 170.98(14) . . ?
N7 Ir1 Br1 91.10(11) . . ?
N5 Ir1 Br1 93.46(11) . . ?
Br2 Ir1 Br1 84.980(16) . . ?
C15 Ir2 C30 96.13(18) . . ?
C15 Ir2 N1 79.37(18) . . ?
C30 Ir2 N1 96.15(19) . . ?
C15 Ir2 N3 94.50(18) . . ?
C30 Ir2 N3 79.54(19) . . ?
N1 Ir2 N3 172.16(16) . . ?
C15 Ir2 Br2 85.80(13) . . ?
C30 Ir2 Br2 174.68(15) . . ?
N1 Ir2 Br2 89.07(11) . . ?
N3 Ir2 Br2 95.39(11) . . ?
C15 Ir2 Br1 168.87(13) . . ?
C30 Ir2 Br1 93.58(12) . . ?
N1 Ir2 Br1 94.21(12) . . ?
N3 Ir2 Br1 92.60(11) . . ?
Br2 Ir2 Br1 85.008(16) . . ?
Ir1 Br1 Ir2 94.205(15) . . ?
Ir2 Br2 Ir1 95.735(16) . . ?
C53 N7 C46 119.4(4) . . ?
C53 N7 Ir1 117.3(3) . . ?
C46 N7 Ir1 123.2(3) . . ?
C38 N5 C31 118.7(4) . . ?
C38 N5 Ir1 116.0(3) . . ?
C31 N5 Ir1 125.2(4) . . ?
C23 N3 C16 118.2(4) . . ?
C23 N3 Ir2 116.6(4) . . ?
C16 N3 Ir2 125.0(3) . . ?
C8 N1 C1 119.9(4) . . ?
C8 N1 Ir2 117.2(3) . . ?
C1 N1 Ir2 122.9(4) . . ?
C46 N8 C47 116.6(4) . . ?
N1 C8 C7 118.2(5) . . ?
N1 C8 C9 112.9(4) . . ?
C7 C8 C9 128.9(5) . . ?
C14 C15 C9 118.3(4) . . ?
C14 C15 Ir2 126.1(4) . . ?
C9 C15 Ir2 114.9(3) . . ?
N7 C53 C52 117.8(4) . . ?
N7 C53 C54 112.1(4) . . ?
C52 C53 C54 129.9(4) . . ?
C15 C9 C10 113.5(5) . . ?
C15 C9 C8 115.0(4) . . ?
C10 C9 C8 131.4(5) . . ?
C44 C45 C39 118.9(4) . . ?
C44 C45 Ir1 126.9(4) . . ?
C39 C45 Ir1 114.1(3) . . ?
C1 N2 C2 117.5(5) . . ?
N5 C38 C37 118.3(4) . . ?
N5 C38 C39 112.5(4) . . ?
C37 C38 C39 129.2(5) . . ?
C56 C55 C54 118.4(4) . . ?
C56 C55 Ir1 126.7(4) . . ?
C54 C55 Ir1 114.9(3) . . ?
C47 C52 C53 117.5(4) . . ?
C47 C52 C51 117.3(5) . . ?
C53 C52 C51 125.2(5) . . ?
C40 C39 C45 119.2(5) . . ?
C40 C39 C38 125.3(5) . . ?
C45 C39 C38 115.0(4) . . ?
C12 C14 C15 121.7(5) . . ?
C12 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
N3 C23 C22 119.1(5) . . ?
N3 C23 C24 112.9(4) . . ?
C22 C23 C24 128.0(5) . . ?
C60 C54 C55 119.2(4) . . ?
C60 C54 C53 125.4(4) . . ?
C55 C54 C53 114.9(4) . . ?
C56 C57 C59 120.1(5) . . ?
C56 C57 C58 120.1(6) . . ?
C59 C57 C58 119.7(6) . . ?
N8 C46 N7 126.4(5) . . ?
N8 C46 H46 116.8 . . ?
N7 C46 H46 116.8 . . ?
C45 C44 C42 120.7(5) . . ?
C45 C44 H44 119.7 . . ?
C42 C44 H44 119.7 . . ?
C29 C30 C24 118.7(5) . . ?
C29 C30 Ir2 126.7(4) . . ?
C24 C30 Ir2 114.2(4) . . ?
N8 C47 C48 118.5(5) . . ?
N8 C47 C52 121.2(4) . . ?
C48 C47 C52 120.3(5) . . ?
C25 C24 C30 119.0(5) . . ?
C25 C24 C23 125.3(5) . . ?
C30 C24 C23 115.4(4) . . ?
N2 C1 N1 125.9(5) . . ?
N2 C1 H1 117.1 . . ?
N1 C1 H1 117.1 . . ?
C31 N6 C32 116.5(5) . . ?
C41 C42 C44 120.9(5) . . ?
C41 C42 C43 120.2(5) . . ?
C44 C42 C43 118.9(5) . . ?
C30 C29 C27 121.0(6) . . ?
C30 C29 H29 119.5 . . ?
C27 C29 H29 119.5 . . ?
C17 C22 C23 116.8(5) . . ?
C17 C22 C21 117.9(6) . . ?
C23 C22 C21 125.2(7) . . ?
C57 C56 C55 121.8(5) . . ?
C57 C56 H56 119.1 . . ?
C55 C56 H56 119.1 . . ?
C6 C7 C8 131.4(6) . . ?
C6 C7 C2 111.7(5) . . ?
C8 C7 C2 116.6(5) . . ?
C16 N4 C17 115.9(6) . . ?
C40 C41 C42 119.5(5) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C32 C37 C36 117.5(5) . . ?
C32 C37 C38 116.7(5) . . ?
C36 C37 C38 125.7(5) . . ?
C41 C40 C39 120.7(5) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C27 C26 C25 119.4(5) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
N2 C2 C3 118.3(6) . . ?
N2 C2 C7 121.7(5) . . ?
C3 C2 C7 120.0(6) . . ?
C49 C48 C47 120.7(6) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
N4 C17 C22 122.1(6) . . ?
N4 C17 C18 116.8(7) . . ?
C22 C17 C18 121.1(7) . . ?
C50 C51 C52 120.2(6) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 H51 119.9 . . ?
N4 C16 N3 127.0(5) . . ?
N4 C16 H16 116.5 . . ?
N3 C16 H16 116.5 . . ?
C11 C12 C14 120.0(5) . . ?
C11 C12 C13 118.3(5) . . ?
C14 C12 C13 121.6(5) . . ?
C26 C27 C29 120.7(6) . . ?
C26 C27 C28 119.0(6) . . ?
C29 C27 C28 120.3(6) . . ?
N6 C31 N5 126.3(5) . . ?
N6 C31 H31 116.8 . . ?
N5 C31 H31 116.8 . . ?
C26 C25 C24 121.0(6) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C60 C59 C57 120.2(5) . . ?
C60 C59 H59 119.9 . . ?
C57 C59 H59 119.9 . . ?
C51 C50 C49 121.3(6) . . ?
C51 C50 H50 119.3 . . ?
C49 C50 H50 119.3 . . ?
C59 C60 C54 120.3(5) . . ?
C59 C60 H60 119.9 . . ?
C54 C60 H60 119.9 . . ?
F2 C13 F1 105.7(7) . . ?
F2 C13 F3 104.6(7) . . ?
F1 C13 F3 104.4(6) . . ?
F2 C13 C12 112.2(6) . . ?
F1 C13 C12 114.6(6) . . ?
F3 C13 C12 114.4(5) . . ?
N6 C32 C33 118.6(6) . . ?
N6 C32 C37 121.8(5) . . ?
C33 C32 C37 119.5(6) . . ?
F9 C58 F7 105.5(9) . . ?
F9 C58 F8 109.4(9) . . ?
F7 C58 F8 99.6(7) . . ?
F9 C58 C57 115.4(6) . . ?
F7 C58 C57 112.9(7) . . ?
F8 C58 C57 112.7(7) . . ?
F6 C28 F5 105.4(7) . . ?
F6 C28 F4 106.1(6) . . ?
F5 C28 F4 104.5(8) . . ?
F6 C28 C27 114.6(7) . . ?
F5 C28 C27 113.3(6) . . ?
F4 C28 C27 112.2(6) . . ?
C35 C36 C37 120.7(6) . . ?
C35 C36 H36 119.6 . . ?
C37 C36 H36 119.6 . . ?
C20 C21 C22 119.5(8) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C5 C6 C7 128.4(8) . . ?
C5 C6 H6 115.8 . . ?
C7 C6 H6 115.8 . . ?
F12 C43 F10 104.3(7) . . ?
F12 C43 F11 108.0(7) . . ?
F10 C43 F11 104.2(7) . . ?
F12 C43 C42 113.6(6) . . ?
F10 C43 C42 112.1(6) . . ?
F11 C43 C42 113.8(5) . . ?
C6 C5 C4 118.3(7) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C10 C11 C12 117.5(6) . . ?
C10 C11 H11 121.3 . . ?
C12 C11 H11 121.3 . . ?
C11 C10 C9 127.2(6) . . ?
C11 C10 H10 116.4 . . ?
C9 C10 H10 116.4 . . ?
C48 C49 C50 120.0(6) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C4 C3 C2 121.2(7) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C19 C18 C17 119.0(9) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C3 C4 C5 119.9(7) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C33 C34 C35 118.7(7) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C36 C35 C34 122.1(8) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C34 C33 C32 121.3(7) . . ?
C34 C33 H33 119.3 . . ?
C32 C33 H33 119.3 . . ?
C21 C20 C19 121.9(8) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C18 C19 C20 120.2(8) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?

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
C1 N1 C8 C7 -5.7(7) . . . . ?
Ir2 N1 C8 C7 173.1(3) . . . . ?
C1 N1 C8 C9 173.1(5) . . . . ?
Ir2 N1 C8 C9 -8.1(5) . . . . ?
C46 N7 C53 C52 -9.3(6) . . . . ?
Ir1 N7 C53 C52 173.8(3) . . . . ?
C46 N7 C53 C54 166.0(4) . . . . ?
Ir1 N7 C53 C54 -10.9(5) . . . . ?
C14 C15 C9 C10 -9.1(7) . . . . ?
Ir2 C15 C9 C10 -179.7(4) . . . . ?
C14 C15 C9 C8 174.5(4) . . . . ?
Ir2 C15 C9 C8 3.9(6) . . . . ?
N1 C8 C9 C15 2.7(6) . . . . ?
C7 C8 C9 C15 -178.7(5) . . . . ?
N1 C8 C9 C10 -172.9(6) . . . . ?
C7 C8 C9 C10 5.8(9) . . . . ?
C31 N5 C38 C37 -12.7(8) . . . . ?
Ir1 N5 C38 C37 164.8(4) . . . . ?
C31 N5 C38 C39 165.5(5) . . . . ?
Ir1 N5 C38 C39 -17.0(6) . . . . ?
N7 C53 C52 C47 10.9(7) . . . . ?
C54 C53 C52 C47 -163.4(5) . . . . ?
N7 C53 C52 C51 -168.2(5) . . . . ?
C54 C53 C52 C51 17.5(8) . . . . ?
C44 C45 C39 C40 -1.5(8) . . . . ?
Ir1 C45 C39 C40 179.3(4) . . . . ?
C44 C45 C39 C38 -173.9(5) . . . . ?
Ir1 C45 C39 C38 6.9(6) . . . . ?
N5 C38 C39 C40 -165.3(6) . . . . ?
C37 C38 C39 C40 12.7(10) . . . . ?
N5 C38 C39 C45 6.6(7) . . . . ?
C37 C38 C39 C45 -175.5(6) . . . . ?
C9 C15 C14 C12 -0.4(8) . . . . ?
Ir2 C15 C14 C12 169.0(4) . . . . ?
C16 N3 C23 C22 8.9(7) . . . . ?
Ir2 N3 C23 C22 -165.9(4) . . . . ?
C16 N3 C23 C24 -171.7(5) . . . . ?
Ir2 N3 C23 C24 13.5(5) . . . . ?
C56 C55 C54 C60 0.3(7) . . . . ?
Ir1 C55 C54 C60 178.9(4) . . . . ?
C56 C55 C54 C53 -172.3(4) . . . . ?
Ir1 C55 C54 C53 6.2(5) . . . . ?
N7 C53 C54 C60 -169.1(5) . . . . ?
C52 C53 C54 C60 5.5(8) . . . . ?
N7 C53 C54 C55 3.0(6) . . . . ?
C52 C53 C54 C55 177.6(4) . . . . ?
C47 N8 C46 N7 5.7(8) . . . . ?
C53 N7 C46 N8 0.9(8) . . . . ?
Ir1 N7 C46 N8 177.5(4) . . . . ?
C39 C45 C44 C42 -1.0(8) . . . . ?
Ir1 C45 C44 C42 178.1(4) . . . . ?
C46 N8 C47 C48 176.2(5) . . . . ?
C46 N8 C47 C52 -3.5(8) . . . . ?
C53 C52 C47 N8 -4.6(7) . . . . ?
C51 C52 C47 N8 174.5(5) . . . . ?
C53 C52 C47 C48 175.7(5) . . . . ?
C51 C52 C47 C48 -5.1(8) . . . . ?
C29 C30 C24 C25 3.9(7) . . . . ?
Ir2 C30 C24 C25 -169.3(4) . . . . ?
C29 C30 C24 C23 177.8(4) . . . . ?
Ir2 C30 C24 C23 4.6(5) . . . . ?
N3 C23 C24 C25 161.6(5) . . . . ?
C22 C23 C24 C25 -19.0(9) . . . . ?
N3 C23 C24 C30 -11.8(6) . . . . ?
C22 C23 C24 C30 167.6(5) . . . . ?
C2 N2 C1 N1 2.0(10) . . . . ?
C8 N1 C1 N2 2.4(9) . . . . ?
Ir2 N1 C1 N2 -176.3(5) . . . . ?
C45 C44 C42 C41 1.8(9) . . . . ?
C45 C44 C42 C43 -178.9(6) . . . . ?
C24 C30 C29 C27 -0.4(7) . . . . ?
Ir2 C30 C29 C27 171.8(4) . . . . ?
N3 C23 C22 C17 -10.4(8) . . . . ?
C24 C23 C22 C17 170.3(5) . . . . ?
N3 C23 C22 C21 166.8(6) . . . . ?
C24 C23 C22 C21 -12.6(9) . . . . ?
C59 C57 C56 C55 1.0(9) . . . . ?
C58 C57 C56 C55 177.5(6) . . . . ?
C54 C55 C56 C57 -1.0(7) . . . . ?
Ir1 C55 C56 C57 -179.4(4) . . . . ?
N1 C8 C7 C6 -169.4(6) . . . . ?
C9 C8 C7 C6 12.0(10) . . . . ?
N1 C8 C7 C2 4.6(7) . . . . ?
C9 C8 C7 C2 -174.0(5) . . . . ?
C44 C42 C41 C40 -0.1(11) . . . . ?
C43 C42 C41 C40 -179.4(7) . . . . ?
N5 C38 C37 C32 13.5(9) . . . . ?
C39 C38 C37 C32 -164.3(6) . . . . ?
N5 C38 C37 C36 -163.3(7) . . . . ?
C39 C38 C37 C36 18.9(11) . . . . ?
C42 C41 C40 C39 -2.4(11) . . . . ?
C45 C39 C40 C41 3.2(9) . . . . ?
C38 C39 C40 C41 174.8(6) . . . . ?
C1 N2 C2 C3 176.9(6) . . . . ?
C1 N2 C2 C7 -2.8(9) . . . . ?
C6 C7 C2 N2 174.8(6) . . . . ?
C8 C7 C2 N2 -0.4(8) . . . . ?
C6 C7 C2 C3 -4.9(9) . . . . ?
C8 C7 C2 C3 179.9(6) . . . . ?
N8 C47 C48 C49 -178.0(6) . . . . ?
C52 C47 C48 C49 1.6(10) . . . . ?
C16 N4 C17 C22 3.1(10) . . . . ?
C16 N4 C17 C18 -176.2(7) . . . . ?
C23 C22 C17 N4 4.4(10) . . . . ?
C21 C22 C17 N4 -173.0(7) . . . . ?
C23 C22 C17 C18 -176.4(7) . . . . ?
C21 C22 C17 C18 6.3(11) . . . . ?
C47 C52 C51 C50 4.1(9) . . . . ?
C53 C52 C51 C50 -176.8(6) . . . . ?
C17 N4 C16 N3 -5.1(10) . . . . ?
C23 N3 C16 N4 -1.0(9) . . . . ?
Ir2 N3 C16 N4 173.4(5) . . . . ?
C15 C14 C12 C11 5.1(9) . . . . ?
C15 C14 C12 C13 -173.1(5) . . . . ?
C25 C26 C27 C29 2.9(9) . . . . ?
C25 C26 C27 C28 -178.0(6) . . . . ?
C30 C29 C27 C26 -3.0(8) . . . . ?
C30 C29 C27 C28 177.9(5) . . . . ?
C32 N6 C31 N5 7.4(11) . . . . ?
C38 N5 C31 N6 2.1(10) . . . . ?
Ir1 N5 C31 N6 -175.2(5) . . . . ?
C27 C26 C25 C24 0.7(9) . . . . ?
C30 C24 C25 C26 -4.1(8) . . . . ?
C23 C24 C25 C26 -177.3(5) . . . . ?
C56 C57 C59 C60 -0.3(10) . . . . ?
C58 C57 C59 C60 -176.7(7) . . . . ?
C52 C51 C50 C49 0.3(11) . . . . ?
C57 C59 C60 C54 -0.5(10) . . . . ?
C55 C54 C60 C59 0.5(9) . . . . ?
C53 C54 C60 C59 172.2(5) . . . . ?
C11 C12 C13 F2 -58.6(10) . . . . ?
C14 C12 C13 F2 119.6(8) . . . . ?
C11 C12 C13 F1 61.9(9) . . . . ?
C14 C12 C13 F1 -119.8(7) . . . . ?
C11 C12 C13 F3 -177.6(7) . . . . ?
C14 C12 C13 F3 0.7(9) . . . . ?
C31 N6 C32 C33 170.6(8) . . . . ?
C31 N6 C32 C37 -5.8(11) . . . . ?
C36 C37 C32 N6 172.8(7) . . . . ?
C38 C37 C32 N6 -4.3(11) . . . . ?
C36 C37 C32 C33 -3.6(11) . . . . ?
C38 C37 C32 C33 179.3(7) . . . . ?
C56 C57 C58 F9 -17.2(12) . . . . ?
C59 C57 C58 F9 159.3(9) . . . . ?
C56 C57 C58 F7 104.3(8) . . . . ?
C59 C57 C58 F7 -79.2(9) . . . . ?
C56 C57 C58 F8 -143.8(8) . . . . ?
C59 C57 C58 F8 32.7(11) . . . . ?
C26 C27 C28 F6 -22.6(10) . . . . ?
C29 C27 C28 F6 156.5(7) . . . . ?
C26 C27 C28 F5 -143.5(7) . . . . ?
C29 C27 C28 F5 35.6(9) . . . . ?
C26 C27 C28 F4 98.5(8) . . . . ?
C29 C27 C28 F4 -82.4(9) . . . . ?
C32 C37 C36 C35 2.5(12) . . . . ?
C38 C37 C36 C35 179.3(8) . . . . ?
C17 C22 C21 C20 -3.5(11) . . . . ?
C23 C22 C21 C20 179.4(7) . . . . ?
C8 C7 C6 C5 -177.3(8) . . . . ?
C2 C7 C6 C5 8.4(12) . . . . ?
C41 C42 C43 F12 13.4(10) . . . . ?
C44 C42 C43 F12 -165.9(7) . . . . ?
C41 C42 C43 F10 -104.5(8) . . . . ?
C44 C42 C43 F10 76.2(8) . . . . ?
C41 C42 C43 F11 137.5(8) . . . . ?
C44 C42 C43 F11 -41.8(10) . . . . ?
C7 C6 C5 C4 -7.5(15) . . . . ?
C14 C12 C11 C10 1.1(12) . . . . ?
C13 C12 C11 C10 179.4(7) . . . . ?
C12 C11 C10 C9 -12.9(13) . . . . ?
C15 C9 C10 C11 17.0(11) . . . . ?
C8 C9 C10 C11 -167.4(8) . . . . ?
C47 C48 C49 C50 2.9(11) . . . . ?
C51 C50 C49 C48 -3.9(12) . . . . ?
N2 C2 C3 C4 -178.1(7) . . . . ?
C7 C2 C3 C4 1.6(11) . . . . ?
N4 C17 C18 C19 176.1(9) . . . . ?
C22 C17 C18 C19 -3.2(14) . . . . ?
C2 C3 C4 C5 -0.1(12) . . . . ?
C6 C5 C4 C3 2.7(14) . . . . ?
C37 C36 C35 C34 0.0(15) . . . . ?
C33 C34 C35 C36 -1.4(17) . . . . ?
C35 C34 C33 C32 0.2(17) . . . . ?
N6 C32 C33 C34 -174.2(9) . . . . ?
C37 C32 C33 C34 2.3(15) . . . . ?
C22 C21 C20 C19 -2.4(14) . . . . ?
C17 C18 C19 C20 -2.7(17) . . . . ?
C21 C20 C19 C18 5.6(17) . . . . ?

_refine_diff_density_max         1.442
_refine_diff_density_min         -1.378
_refine_diff_density_rms         0.115




####################################################################### 
# 
# 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_20210924-ldc-a_sq
_database_code_depnum_ccdc_archive 'CCDC 2168411'
loop_
_audit_author_name
_audit_author_address
'Xuanjun Zhang'
;Faculty of Health Sciences, University of Macau,
China
;
_audit_update_record             
;
2022-04-24 deposited with the CCDC.	2022-07-21 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            'C59 H33 Cl2 F12 Ir2 N8'
_chemical_formula_weight         1537.23

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'
Cl Cl 0.3639 0.7018 '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'

_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                   13.62048(9)
_cell_length_b                   13.89304(8)
_cell_length_c                   17.20164(11)
_cell_angle_alpha                67.8581(6)
_cell_angle_beta                 68.9503(6)
_cell_angle_gamma                81.7625(5)
_cell_volume                     2813.70(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296.8(3)
_cell_measurement_reflns_used    27944
_cell_measurement_theta_min      2.9260
_cell_measurement_theta_max      76.9430

_exptl_crystal_description       block
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_F_000             1478
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    10.660
_shelx_estimated_absorpt_T_min   0.250
_shelx_estimated_absorpt_T_max   0.447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.13304
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296.8(3)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            36158
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.941
_diffrn_reflns_theta_max         77.280
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             11325
_reflns_number_gt                10234
_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    ?
_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)+(0.0806P)²+1.8512P] 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         11325
_refine_ls_number_parameters     757
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1222
_refine_ls_wR_factor_gt          0.1197
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_restrained_S_all      1.094
_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
Ir1 Ir 0.24444(2) 0.46447(2) 0.26291(2) 0.03860(8) Uani 1 1 d . . . . .
Ir2 Ir 0.30253(2) 0.17884(2) 0.35090(2) 0.04091(8) Uani 1 1 d . . . . .
Cl2 Cl 0.14471(8) 0.30017(9) 0.37212(8) 0.0454(2) Uani 1 1 d . . . . .
Cl1 Cl 0.39628(9) 0.34221(9) 0.23932(8) 0.0463(2) Uani 1 1 d . . . . .
N5 N 0.2725(3) 0.4902(3) 0.3621(3) 0.0420(8) Uani 1 1 d . . . . .
N7 N 0.2155(3) 0.4545(3) 0.1576(3) 0.0464(9) Uani 1 1 d . . . . .
N3 N 0.3489(3) 0.1969(3) 0.4442(3) 0.0460(9) Uani 1 1 d . . . . .
N1 N 0.2644(3) 0.1410(3) 0.2611(3) 0.0486(9) Uani 1 1 d . . . . .
N6 N 0.3903(4) 0.4874(4) 0.4366(3) 0.0581(10) Uani 1 1 d . . . . .
F3 F -0.0025(3) -0.1667(4) 0.7111(3) 0.1126(17) Uani 1 1 d . . . . .
F4 F 0.5950(4) 0.0080(5) 0.1180(4) 0.1169(18) Uani 1 1 d . . . . .
C39 C 0.1121(3) 0.5811(3) 0.3708(3) 0.0445(9) Uani 1 1 d . . . . .
C38 C 0.1965(3) 0.5394(3) 0.4094(3) 0.0426(9) Uani 1 1 d . . . . .
F2 F 0.1577(4) -0.1828(5) 0.6996(3) 0.137(2) Uani 1 1 d . . . . .
F9 F 0.4304(4) 0.8487(4) 0.1667(4) 0.1190(18) Uani 1 1 d . . . . .
C23 C 0.4467(4) 0.1691(4) 0.4450(3) 0.0477(10) Uani 1 1 d . . . . .
C30 C 0.4428(4) 0.1098(3) 0.3302(3) 0.0476(10) Uani 1 1 d . . . . .
N4 N 0.3097(4) 0.2547(5) 0.5655(3) 0.0701(13) Uani 1 1 d . . . . .
H4 H 0.264478 0.277621 0.604518 0.084 Uiso 1 1 calc R U . . .
C31 C 0.3655(4) 0.4675(4) 0.3780(3) 0.0503(10) Uani 1 1 d . . . . .
H31 H 0.416416 0.434295 0.343485 0.060 Uiso 1 1 calc R U . . .
F8 F 0.5278(6) 0.8913(4) 0.0323(4) 0.133(2) Uani 1 1 d . . . . .
C24 C 0.5018(4) 0.1178(4) 0.3794(3) 0.0515(11) Uani 1 1 d . . . . .
N8 N 0.1199(4) 0.3861(5) 0.0997(4) 0.0766(15) Uani 1 1 d . . . . .
C55 C 0.3321(4) 0.5810(3) 0.1634(3) 0.0440(9) Uani 1 1 d . . . . .
C45 C 0.1251(4) 0.5589(3) 0.2940(3) 0.0440(9) Uani 1 1 d . . . . .
F7 F 0.5733(5) 0.7752(4) 0.1304(5) 0.136(2) Uani 1 1 d . . . . .
C37 C 0.2096(4) 0.5509(4) 0.4848(3) 0.0482(10) Uani 1 1 d . . . . .
C16 C 0.2829(4) 0.2381(5) 0.5069(3) 0.0583(12) Uani 1 1 d . . . . .
H16 H 0.214369 0.254999 0.506801 0.070 Uiso 1 1 calc R U . . .
C54 C 0.3450(4) 0.5827(4) 0.0771(3) 0.0504(10) Uani 1 1 d . . . . .
C9 C 0.1829(4) 0.0013(4) 0.3891(4) 0.0523(11) Uani 1 1 d . . . . .
C22 C 0.4833(4) 0.1907(4) 0.5042(4) 0.0549(11) Uani 1 1 d . . . . .
C53 C 0.2826(4) 0.5055(4) 0.0760(3) 0.0515(11) Uani 1 1 d . . . . .
C32 C 0.3117(4) 0.5272(4) 0.4932(4) 0.0538(12) Uani 1 1 d . . . . .
C15 C 0.2190(4) 0.0497(4) 0.4319(3) 0.0471(10) Uani 1 1 d . . . . .
C56 C 0.3802(4) 0.6563(4) 0.1710(3) 0.0522(11) Uani 1 1 d . . . . .
H56 H 0.372397 0.656282 0.226986 0.063 Uiso 1 1 calc R U . . .
F11 F -0.1816(5) 0.6818(6) 0.2496(5) 0.144(2) Uani 1 1 d . . . . .
C44 C 0.0580(4) 0.6057(4) 0.2453(3) 0.0508(10) Uani 1 1 d . . . . .
H44 H 0.066227 0.591864 0.194459 0.061 Uiso 1 1 calc R U . . .
F5 F 0.6887(6) -0.0897(5) 0.1866(4) 0.164(3) Uani 1 1 d . . . . .
C8 C 0.2179(4) 0.0474(4) 0.2921(4) 0.0515(11) Uani 1 1 d . . . . .
C27 C 0.5961(4) 0.0379(5) 0.2445(4) 0.0606(12) Uani 1 1 d . . . . .
C29 C 0.4922(4) 0.0678(4) 0.2625(4) 0.0518(11) Uani 1 1 d . . . . .
H29 H 0.454221 0.060358 0.229755 0.062 Uiso 1 1 calc R U . . .
C14 C 0.1871(4) 0.0099(4) 0.5238(3) 0.0531(11) Uani 1 1 d . . . . .
H14 H 0.211841 0.039122 0.553741 0.064 Uiso 1 1 calc R U . . .
C46 C 0.1372(4) 0.3975(4) 0.1645(4) 0.0598(13) Uani 1 1 d . . . . .
H46 H 0.091826 0.363710 0.221533 0.072 Uiso 1 1 calc R U . . .
C42 C -0.0207(4) 0.6726(5) 0.2717(4) 0.0608(13) Uani 1 1 d . . . . .
F1 F 0.0772(5) -0.0449(5) 0.7068(3) 0.132(2) Uani 1 1 d . . . . .
C36 C 0.1308(5) 0.5812(5) 0.5517(3) 0.0600(12) Uani 1 1 d . . . . .
H36 H 0.062008 0.592306 0.551123 0.072 Uiso 1 1 calc R U . . .
C12 C 0.1181(4) -0.0737(4) 0.5722(4) 0.0616(14) Uani 1 1 d . . . . .
N2 N 0.2763(5) 0.1722(5) 0.1134(4) 0.0759(14) Uani 1 1 d . . . . .
C40 C 0.0314(4) 0.6493(5) 0.3969(4) 0.0606(13) Uani 1 1 d . . . . .
H40 H 0.022454 0.664308 0.447382 0.073 Uiso 1 1 calc R U . . .
C28 C 0.6521(5) 0.0045(5) 0.1667(5) 0.0721(16) Uani 1 1 d . . . . .
C17 C 0.4094(5) 0.2354(5) 0.5642(4) 0.0595(13) Uani 1 1 d . . . . .
C1 C 0.2918(5) 0.1972(4) 0.1728(4) 0.0594(12) Uani 1 1 d . . . . .
H1 H 0.325198 0.260073 0.153307 0.071 Uiso 1 1 calc R U . . .
C33 C 0.3337(6) 0.5410(5) 0.5623(4) 0.0680(15) Uani 1 1 d . . . . .
H33 H 0.400526 0.526043 0.567144 0.082 Uiso 1 1 calc R U . . .
C7 C 0.2100(4) 0.0077(5) 0.2287(4) 0.0657(15) Uani 1 1 d . . . . .
C11 C 0.0774(5) -0.1159(5) 0.5307(5) 0.0664(16) Uani 1 1 d . . . . .
H11 H 0.028731 -0.169265 0.563988 0.080 Uiso 1 1 calc R U . . .
F6 F 0.7323(6) 0.0616(7) 0.1105(4) 0.186(4) Uani 1 1 d . . . . .
C57 C 0.4406(5) 0.7326(4) 0.0947(4) 0.0593(13) Uani 1 1 d . . . . .
C41 C -0.0353(5) 0.6946(5) 0.3469(4) 0.0700(16) Uani 1 1 d . . . . .
H41 H -0.089258 0.739257 0.364185 0.084 Uiso 1 1 calc R U . . .
C60 C 0.4038(6) 0.6616(5) 0.0021(4) 0.0706(16) Uani 1 1 d . . . . .
H60 H 0.410004 0.664520 -0.054375 0.085 Uiso 1 1 calc R U . . .
C35 C 0.1563(6) 0.5942(6) 0.6177(4) 0.0739(17) Uani 1 1 d . . . . .
H35 H 0.104308 0.615615 0.660588 0.089 Uiso 1 1 calc R U . . .
C52 C 0.2816(5) 0.4817(5) 0.0023(4) 0.0638(13) Uani 1 1 d . . . . .
F12 F -0.1167(7) 0.8206(5) 0.2163(6) 0.169(3) Uani 1 1 d . . . . .
C13 C 0.0868(5) -0.1157(6) 0.6712(5) 0.0772(18) Uani 1 1 d . . . . .
F10 F -0.0499(6) 0.7301(9) 0.1355(4) 0.222(5) Uani 1 1 d . . . . .
C59 C 0.4525(6) 0.7349(5) 0.0112(4) 0.0717(16) Uani 1 1 d . . . . .
H59 H 0.493483 0.785872 -0.039054 0.086 Uiso 1 1 calc R U . . .
C34 C 0.2568(6) 0.5763(5) 0.6219(4) 0.0741(16) Uani 1 1 d . . . . .
H34 H 0.272165 0.588515 0.665891 0.089 Uiso 1 1 calc R U . . .
C10 C 0.1088(4) -0.0792(4) 0.4392(4) 0.0651(14) Uani 1 1 d . . . . .
H10 H 0.081034 -0.107471 0.410463 0.078 Uiso 1 1 calc R U . . .
C18 C 0.4400(6) 0.2592(6) 0.6246(4) 0.0777(18) Uani 1 1 d . . . . .
H18 H 0.391428 0.288640 0.663523 0.093 Uiso 1 1 calc R U . . .
C58 C 0.4921(6) 0.8127(5) 0.1060(5) 0.0752(17) Uani 1 1 d . . . . .
C2 C 0.2351(6) 0.0753(6) 0.1412(5) 0.0782(19) Uani 1 1 d . . . . .
C19 C 0.5400(6) 0.2397(6) 0.6267(5) 0.0822(19) Uani 1 1 d . . . . .
H19 H 0.559306 0.254602 0.667562 0.099 Uiso 1 1 calc R U . . .
C51 C 0.3616(6) 0.5082(6) -0.0819(4) 0.0816(19) Uani 1 1 d . . . . .
H51 H 0.420710 0.543431 -0.092259 0.098 Uiso 1 1 calc R U . . .
C6 C 0.1834(6) -0.0970(6) 0.2497(6) 0.089(2) Uani 1 1 d . . . . .
H6 H 0.171908 -0.144832 0.307093 0.107 Uiso 1 1 calc R U . . .
C21 C 0.5851(6) 0.1791(6) 0.5141(6) 0.093(2) Uani 1 1 d . . . . .
H21 H 0.638013 0.153782 0.474321 0.112 Uiso 1 1 calc DR U . . .
C43 C -0.0903(6) 0.7249(7) 0.2159(5) 0.089(2) Uani 1 1 d . . . . .
C47 C 0.1960(6) 0.4237(6) 0.0166(4) 0.0766(18) Uani 1 1 d . . . . .
C25 C 0.6034(6) 0.0651(7) 0.3607(6) 0.110(3) Uani 1 1 d . . . . .
H25 H 0.636006 0.049621 0.403172 0.132 Uiso 1 1 calc DR U . . .
C26 C 0.6516(5) 0.0383(8) 0.2969(5) 0.093(2) Uani 1 1 d . . . . .
H26 H 0.722285 0.019127 0.284618 0.112 Uiso 1 1 calc R U . . .
C20 C 0.6119(7) 0.1982(7) 0.5685(7) 0.102(3) Uani 1 1 d . . . . .
H20 H 0.680380 0.184375 0.569586 0.122 Uiso 1 1 calc R U . . .
C3 C 0.2225(8) 0.0461(9) 0.0752(6) 0.123(4) Uani 1 1 d . . . . .
H3 H 0.235029 0.093036 0.017331 0.147 Uiso 1 1 calc R U . . .
C5 C 0.1749(8) -0.1261(8) 0.1859(7) 0.126(4) Uani 1 1 d . . . . .
H5 H 0.158368 -0.194595 0.199806 0.151 Uiso 1 1 calc R U . . .
C4 C 0.1906(9) -0.0551(9) 0.0989(7) 0.133(4) Uani 1 1 d . . . . .
H4A H 0.179761 -0.075670 0.057101 0.159 Uiso 1 1 calc R U . . .
C50 C 0.3525(8) 0.4824(8) -0.1478(5) 0.105(3) Uani 1 1 d . . . . .
H50 H 0.405827 0.500358 -0.202738 0.126 Uiso 1 1 calc R U . . .
C48 C 0.1879(8) 0.4002(8) -0.0537(5) 0.104(3) Uani 1 1 d . . . . .
H48 H 0.129795 0.364408 -0.044642 0.125 Uiso 1 1 calc R U . . .
C49 C 0.2646(9) 0.4295(8) -0.1345(5) 0.119(4) Uani 1 1 d . . . . .
H49 H 0.258655 0.414499 -0.180985 0.143 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C45 1.986(5) . ?
Ir1 C55 1.994(4) . ?
Ir1 N5 2.037(4) . ?
Ir1 N7 2.043(4) . ?
Ir1 Cl1 2.4974(11) . ?
Ir1 Cl2 2.5314(11) . ?
Ir2 C30 1.985(5) . ?
Ir2 C15 2.005(4) . ?
Ir2 N3 2.030(4) . ?
Ir2 N1 2.048(4) . ?
Ir2 Cl1 2.5004(11) . ?
Ir2 Cl2 2.5411(11) . ?
N5 C38 1.346(6) . ?
N5 C31 1.359(6) . ?
N7 C53 1.349(6) . ?
N7 C46 1.364(6) . ?
N3 C23 1.336(6) . ?
N3 C16 1.386(7) . ?
N1 C1 1.356(7) . ?
N1 C8 1.358(6) . ?
N6 C31 1.301(7) . ?
N6 C32 1.373(7) . ?
F3 C13 1.316(7) . ?
F4 C28 1.316(8) . ?
C39 C40 1.406(7) . ?
C39 C45 1.411(7) . ?
C39 C38 1.472(6) . ?
C38 C37 1.437(7) . ?
F2 C13 1.333(8) . ?
F9 C58 1.300(8) . ?
C23 C22 1.419(7) . ?
C23 C24 1.480(7) . ?
C30 C24 1.400(7) . ?
C30 C29 1.410(7) . ?
N4 C16 1.289(7) . ?
N4 C17 1.341(8) . ?
N4 H4 0.8600 . ?
C31 H31 0.9300 . ?
F8 C58 1.303(8) . ?
C24 C25 1.456(8) . ?
N8 C46 1.287(7) . ?
N8 C47 1.385(8) . ?
C55 C56 1.379(7) . ?
C55 C54 1.421(7) . ?
C45 C44 1.389(6) . ?
F7 C58 1.295(9) . ?
C37 C36 1.415(7) . ?
C37 C32 1.429(7) . ?
C16 H16 0.9300 . ?
C54 C60 1.396(7) . ?
C54 C53 1.471(7) . ?
C9 C15 1.401(7) . ?
C9 C10 1.409(7) . ?
C9 C8 1.460(8) . ?
C22 C17 1.421(8) . ?
C22 C21 1.435(8) . ?
C53 C52 1.431(7) . ?
C32 C33 1.409(8) . ?
C15 C14 1.382(7) . ?
C56 C57 1.396(7) . ?
C56 H56 0.9300 . ?
F11 C43 1.294(10) . ?
C44 C42 1.379(8) . ?
C44 H44 0.9300 . ?
F5 C28 1.294(8) . ?
C8 C7 1.436(8) . ?
C27 C26 1.371(9) . ?
C27 C29 1.372(7) . ?
C27 C28 1.492(8) . ?
C29 H29 0.9300 . ?
C14 C12 1.395(7) . ?
C14 H14 0.9300 . ?
C46 H46 0.9300 . ?
C42 C41 1.378(9) . ?
C42 C43 1.511(8) . ?
F1 C13 1.311(10) . ?
C36 C35 1.378(8) . ?
C36 H36 0.9300 . ?
C12 C11 1.361(10) . ?
C12 C13 1.491(9) . ?
N2 C1 1.286(7) . ?
N2 C2 1.376(9) . ?
C40 C41 1.397(8) . ?
C40 H40 0.9300 . ?
C28 F6 1.292(8) . ?
C17 C18 1.404(9) . ?
C1 H1 0.9300 . ?
C33 C34 1.360(9) . ?
C33 H33 0.9300 . ?
C7 C2 1.387(10) . ?
C7 C6 1.427(9) . ?
C11 C10 1.376(10) . ?
C11 H11 0.9300 . ?
C57 C59 1.374(9) . ?
C57 C58 1.502(8) . ?
C41 H41 0.9300 . ?
C60 C59 1.375(9) . ?
C60 H60 0.9300 . ?
C35 C34 1.379(10) . ?
C35 H35 0.9300 . ?
C52 C47 1.408(9) . ?
C52 C51 1.414(8) . ?
F12 C43 1.329(10) . ?
F10 C43 1.268(9) . ?
C59 H59 0.9300 . ?
C34 H34 0.9300 . ?
C10 H10 0.9300 . ?
C18 C19 1.361(10) . ?
C18 H18 0.9300 . ?
C2 C3 1.411(10) . ?
C19 C20 1.364(11) . ?
C19 H19 0.9300 . ?
C51 C50 1.358(10) . ?
C51 H51 0.9300 . ?
C6 C5 1.349(12) . ?
C6 H6 0.9300 . ?
C21 C20 1.242(10) . ?
C21 H21 0.9300 . ?
C47 C48 1.408(9) . ?
C25 C26 1.222(9) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C20 H20 0.9300 . ?
C3 C4 1.395(14) . ?
C3 H3 0.9300 . ?
C5 C4 1.406(16) . ?
C5 H5 0.9300 . ?
C4 H4A 0.9300 . ?
C50 C49 1.399(13) . ?
C50 H50 0.9300 . ?
C48 C49 1.357(12) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C45 Ir1 C55 92.53(19) . . ?
C45 Ir1 N5 79.40(17) . . ?
C55 Ir1 N5 96.05(18) . . ?
C45 Ir1 N7 97.01(18) . . ?
C55 Ir1 N7 79.53(18) . . ?
N5 Ir1 N7 174.24(15) . . ?
C45 Ir1 Cl1 173.97(14) . . ?
C55 Ir1 Cl1 89.95(14) . . ?
N5 Ir1 Cl1 94.88(11) . . ?
N7 Ir1 Cl1 88.84(13) . . ?
C45 Ir1 Cl2 94.51(13) . . ?
C55 Ir1 Cl2 170.67(14) . . ?
N5 Ir1 Cl2 91.27(11) . . ?
N7 Ir1 Cl2 93.52(12) . . ?
Cl1 Ir1 Cl2 83.65(3) . . ?
C30 Ir2 C15 96.43(18) . . ?
C30 Ir2 N3 78.78(19) . . ?
C15 Ir2 N3 96.05(19) . . ?
C30 Ir2 N1 95.30(19) . . ?
C15 Ir2 N1 79.6(2) . . ?
N3 Ir2 N1 172.31(16) . . ?
C30 Ir2 Cl1 86.52(13) . . ?
C15 Ir2 Cl1 174.07(15) . . ?
N3 Ir2 Cl1 89.55(12) . . ?
N1 Ir2 Cl1 95.02(13) . . ?
C30 Ir2 Cl2 167.75(14) . . ?
C15 Ir2 Cl2 94.26(14) . . ?
N3 Ir2 Cl2 94.17(12) . . ?
N1 Ir2 Cl2 92.49(12) . . ?
Cl1 Ir2 Cl2 83.39(3) . . ?
Ir1 Cl2 Ir2 95.50(4) . . ?
Ir1 Cl1 Ir2 97.40(4) . . ?
C38 N5 C31 119.1(4) . . ?
C38 N5 Ir1 117.1(3) . . ?
C31 N5 Ir1 123.6(3) . . ?
C53 N7 C46 118.8(4) . . ?
C53 N7 Ir1 116.2(3) . . ?
C46 N7 Ir1 124.9(4) . . ?
C23 N3 C16 118.7(4) . . ?
C23 N3 Ir2 119.1(3) . . ?
C16 N3 Ir2 122.3(3) . . ?
C1 N1 C8 118.7(5) . . ?
C1 N1 Ir2 124.6(4) . . ?
C8 N1 Ir2 116.4(4) . . ?
C31 N6 C32 116.6(4) . . ?
C40 C39 C45 119.7(4) . . ?
C40 C39 C38 125.5(4) . . ?
C45 C39 C38 114.2(4) . . ?
N5 C38 C37 118.6(4) . . ?
N5 C38 C39 112.6(4) . . ?
C37 C38 C39 128.6(4) . . ?
N3 C23 C22 119.5(5) . . ?
N3 C23 C24 111.0(4) . . ?
C22 C23 C24 129.5(5) . . ?
C24 C30 C29 118.2(4) . . ?
C24 C30 Ir2 115.7(4) . . ?
C29 C30 Ir2 125.4(4) . . ?
C16 N4 C17 118.6(5) . . ?
C16 N4 H4 120.7 . . ?
C17 N4 H4 120.7 . . ?
N6 C31 N5 126.5(5) . . ?
N6 C31 H31 116.7 . . ?
N5 C31 H31 116.7 . . ?
C30 C24 C25 112.4(5) . . ?
C30 C24 C23 114.9(4) . . ?
C25 C24 C23 132.4(5) . . ?
C46 N8 C47 116.6(5) . . ?
C56 C55 C54 119.0(4) . . ?
C56 C55 Ir1 126.7(4) . . ?
C54 C55 Ir1 114.3(3) . . ?
C44 C45 C39 119.2(4) . . ?
C44 C45 Ir1 125.4(4) . . ?
C39 C45 Ir1 115.5(3) . . ?
C36 C37 C32 117.4(5) . . ?
C36 C37 C38 126.3(5) . . ?
C32 C37 C38 116.3(4) . . ?
N4 C16 N3 124.7(5) . . ?
N4 C16 H16 117.6 . . ?
N3 C16 H16 117.6 . . ?
C60 C54 C55 119.6(5) . . ?
C60 C54 C53 125.3(5) . . ?
C55 C54 C53 114.7(4) . . ?
C15 C9 C10 120.3(5) . . ?
C15 C9 C8 115.7(4) . . ?
C10 C9 C8 123.7(5) . . ?
C23 C22 C17 116.8(5) . . ?
C23 C22 C21 131.8(5) . . ?
C17 C22 C21 111.4(5) . . ?
N7 C53 C52 118.3(5) . . ?
N7 C53 C54 112.3(4) . . ?
C52 C53 C54 129.4(5) . . ?
N6 C32 C33 117.7(5) . . ?
N6 C32 C37 121.6(5) . . ?
C33 C32 C37 120.6(5) . . ?
C14 C15 C9 118.0(4) . . ?
C14 C15 Ir2 127.0(4) . . ?
C9 C15 Ir2 114.7(4) . . ?
C55 C56 C57 120.0(5) . . ?
C55 C56 H56 120.0 . . ?
C57 C56 H56 120.0 . . ?
C42 C44 C45 120.5(5) . . ?
C42 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
N1 C8 C7 118.3(5) . . ?
N1 C8 C9 112.4(4) . . ?
C7 C8 C9 129.3(5) . . ?
C26 C27 C29 121.3(5) . . ?
C26 C27 C28 118.0(5) . . ?
C29 C27 C28 120.7(5) . . ?
C27 C29 C30 120.5(5) . . ?
C27 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C15 C14 C12 120.7(5) . . ?
C15 C14 H14 119.7 . . ?
C12 C14 H14 119.7 . . ?
N8 C46 N7 126.3(5) . . ?
N8 C46 H46 116.9 . . ?
N7 C46 H46 116.9 . . ?
C41 C42 C44 121.3(5) . . ?
C41 C42 C43 119.4(6) . . ?
C44 C42 C43 119.3(6) . . ?
C35 C36 C37 119.7(6) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C11 C12 C14 121.2(6) . . ?
C11 C12 C13 119.7(5) . . ?
C14 C12 C13 119.2(6) . . ?
C1 N2 C2 116.6(6) . . ?
C41 C40 C39 119.8(5) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
F6 C28 F5 104.9(7) . . ?
F6 C28 F4 103.9(7) . . ?
F5 C28 F4 104.2(7) . . ?
F6 C28 C27 113.0(6) . . ?
F5 C28 C27 114.7(6) . . ?
F4 C28 C27 115.0(5) . . ?
N4 C17 C18 118.5(6) . . ?
N4 C17 C22 121.5(5) . . ?
C18 C17 C22 120.0(6) . . ?
N2 C1 N1 126.5(5) . . ?
N2 C1 H1 116.8 . . ?
N1 C1 H1 116.8 . . ?
C34 C33 C32 119.6(6) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C2 C7 C6 119.0(6) . . ?
C2 C7 C8 116.8(5) . . ?
C6 C7 C8 124.1(7) . . ?
C12 C11 C10 119.6(5) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C59 C57 C56 121.2(5) . . ?
C59 C57 C58 120.6(5) . . ?
C56 C57 C58 118.2(5) . . ?
C42 C41 C40 119.6(5) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C59 C60 C54 120.5(5) . . ?
C59 C60 H60 119.8 . . ?
C54 C60 H60 119.8 . . ?
C36 C35 C34 121.9(6) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
C47 C52 C51 118.0(6) . . ?
C47 C52 C53 116.9(5) . . ?
C51 C52 C53 125.1(5) . . ?
F1 C13 F3 106.4(7) . . ?
F1 C13 F2 104.5(7) . . ?
F3 C13 F2 105.2(6) . . ?
F1 C13 C12 114.1(6) . . ?
F3 C13 C12 113.7(6) . . ?
F2 C13 C12 112.1(6) . . ?
C57 C59 C60 119.8(5) . . ?
C57 C59 H59 120.1 . . ?
C60 C59 H59 120.1 . . ?
C33 C34 C35 120.6(6) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C11 C10 C9 120.0(6) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C19 C18 C17 120.7(7) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
F7 C58 F9 105.4(7) . . ?
F7 C58 F8 104.9(6) . . ?
F9 C58 F8 108.1(6) . . ?
F7 C58 C57 111.8(6) . . ?
F9 C58 C57 113.1(5) . . ?
F8 C58 C57 112.8(6) . . ?
N2 C2 C7 122.3(6) . . ?
N2 C2 C3 116.6(7) . . ?
C7 C2 C3 121.0(7) . . ?
C18 C19 C20 119.7(7) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C50 C51 C52 120.4(7) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 H51 119.8 . . ?
C5 C6 C7 119.7(9) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C20 C21 C22 128.7(8) . . ?
C20 C21 H21 115.6 . . ?
C22 C21 H21 115.6 . . ?
F10 C43 F11 108.8(9) . . ?
F10 C43 F12 108.1(9) . . ?
F11 C43 F12 101.4(7) . . ?
F10 C43 C42 114.1(6) . . ?
F11 C43 C42 112.5(7) . . ?
F12 C43 C42 111.1(7) . . ?
N8 C47 C52 121.4(5) . . ?
N8 C47 C48 118.5(6) . . ?
C52 C47 C48 120.1(6) . . ?
C26 C25 C24 129.0(7) . . ?
C26 C25 H25 115.5 . . ?
C24 C25 H25 115.5 . . ?
C25 C26 C27 116.5(6) . . ?
C25 C26 H26 121.7 . . ?
C27 C26 H26 121.7 . . ?
C21 C20 C19 119.3(7) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C4 C3 C2 118.3(9) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C6 C5 C4 121.4(8) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C3 C4 C5 120.2(8) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C51 C50 C49 121.3(8) . . ?
C51 C50 H50 119.3 . . ?
C49 C50 H50 119.3 . . ?
C49 C48 C47 120.4(7) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 119.7(7) . . ?
C48 C49 H49 120.1 . . ?
C50 C49 H49 120.1 . . ?

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
C31 N5 C38 C37 -10.1(6) . . . . ?
Ir1 N5 C38 C37 174.6(3) . . . . ?
C31 N5 C38 C39 166.0(4) . . . . ?
Ir1 N5 C38 C39 -9.2(5) . . . . ?
C40 C39 C38 N5 -169.6(5) . . . . ?
C45 C39 C38 N5 1.9(5) . . . . ?
C40 C39 C38 C37 6.1(8) . . . . ?
C45 C39 C38 C37 177.5(4) . . . . ?
C16 N3 C23 C22 -5.6(7) . . . . ?
Ir2 N3 C23 C22 173.9(4) . . . . ?
C16 N3 C23 C24 174.6(4) . . . . ?
Ir2 N3 C23 C24 -6.0(5) . . . . ?
C32 N6 C31 N5 6.1(8) . . . . ?
C38 N5 C31 N6 0.8(8) . . . . ?
Ir1 N5 C31 N6 175.7(4) . . . . ?
C29 C30 C24 C25 -9.0(7) . . . . ?
Ir2 C30 C24 C25 179.8(5) . . . . ?
C29 C30 C24 C23 176.1(4) . . . . ?
Ir2 C30 C24 C23 4.9(6) . . . . ?
N3 C23 C24 C30 0.6(6) . . . . ?
C22 C23 C24 C30 -179.2(5) . . . . ?
N3 C23 C24 C25 -173.0(7) . . . . ?
C22 C23 C24 C25 7.2(10) . . . . ?
C40 C39 C45 C44 0.4(7) . . . . ?
C38 C39 C45 C44 -171.6(4) . . . . ?
C40 C39 C45 Ir1 178.4(4) . . . . ?
C38 C39 C45 Ir1 6.4(5) . . . . ?
N5 C38 C37 C36 -166.7(5) . . . . ?
C39 C38 C37 C36 17.8(8) . . . . ?
N5 C38 C37 C32 12.0(6) . . . . ?
C39 C38 C37 C32 -163.4(5) . . . . ?
C17 N4 C16 N3 3.0(10) . . . . ?
C23 N3 C16 N4 2.1(8) . . . . ?
Ir2 N3 C16 N4 -177.4(5) . . . . ?
C56 C55 C54 C60 -1.5(8) . . . . ?
Ir1 C55 C54 C60 179.2(5) . . . . ?
C56 C55 C54 C53 -174.5(5) . . . . ?
Ir1 C55 C54 C53 6.3(6) . . . . ?
N3 C23 C22 C17 4.1(7) . . . . ?
C24 C23 C22 C17 -176.0(5) . . . . ?
N3 C23 C22 C21 -173.5(6) . . . . ?
C24 C23 C22 C21 6.4(10) . . . . ?
C46 N7 C53 C52 -11.9(8) . . . . ?
Ir1 N7 C53 C52 165.5(4) . . . . ?
C46 N7 C53 C54 165.9(5) . . . . ?
Ir1 N7 C53 C54 -16.7(6) . . . . ?
C60 C54 C53 N7 -165.7(6) . . . . ?
C55 C54 C53 N7 6.8(7) . . . . ?
C60 C54 C53 C52 11.7(10) . . . . ?
C55 C54 C53 C52 -175.8(6) . . . . ?
C31 N6 C32 C33 174.5(5) . . . . ?
C31 N6 C32 C37 -3.4(8) . . . . ?
C36 C37 C32 N6 173.5(5) . . . . ?
C38 C37 C32 N6 -5.3(7) . . . . ?
C36 C37 C32 C33 -4.3(8) . . . . ?
C38 C37 C32 C33 176.8(5) . . . . ?
C10 C9 C15 C14 5.7(7) . . . . ?
C8 C9 C15 C14 179.2(4) . . . . ?
C10 C9 C15 Ir2 -169.1(4) . . . . ?
C8 C9 C15 Ir2 4.4(6) . . . . ?
C54 C55 C56 C57 -0.1(8) . . . . ?
Ir1 C55 C56 C57 179.1(4) . . . . ?
C39 C45 C44 C42 -0.3(7) . . . . ?
Ir1 C45 C44 C42 -178.1(4) . . . . ?
C1 N1 C8 C7 6.3(7) . . . . ?
Ir2 N1 C8 C7 -167.0(4) . . . . ?
C1 N1 C8 C9 -173.9(5) . . . . ?
Ir2 N1 C8 C9 12.7(5) . . . . ?
C15 C9 C8 N1 -11.1(6) . . . . ?
C10 C9 C8 N1 162.1(5) . . . . ?
C15 C9 C8 C7 168.6(5) . . . . ?
C10 C9 C8 C7 -18.1(9) . . . . ?
C26 C27 C29 C30 6.4(9) . . . . ?
C28 C27 C29 C30 -173.2(5) . . . . ?
C24 C30 C29 C27 -1.3(7) . . . . ?
Ir2 C30 C29 C27 168.8(4) . . . . ?
C9 C15 C14 C12 -2.2(7) . . . . ?
Ir2 C15 C14 C12 172.0(4) . . . . ?
C47 N8 C46 N7 9.1(11) . . . . ?
C53 N7 C46 N8 0.5(9) . . . . ?
Ir1 N7 C46 N8 -176.7(5) . . . . ?
C45 C44 C42 C41 -0.3(9) . . . . ?
C45 C44 C42 C43 178.2(6) . . . . ?
C32 C37 C36 C35 4.7(8) . . . . ?
C38 C37 C36 C35 -176.6(5) . . . . ?
C15 C14 C12 C11 -2.4(8) . . . . ?
C15 C14 C12 C13 179.1(5) . . . . ?
C45 C39 C40 C41 0.1(8) . . . . ?
C38 C39 C40 C41 171.1(5) . . . . ?
C26 C27 C28 F6 -59.5(10) . . . . ?
C29 C27 C28 F6 120.1(8) . . . . ?
C26 C27 C28 F5 60.7(10) . . . . ?
C29 C27 C28 F5 -119.7(8) . . . . ?
C26 C27 C28 F4 -178.6(7) . . . . ?
C29 C27 C28 F4 1.0(9) . . . . ?
C16 N4 C17 C18 176.3(6) . . . . ?
C16 N4 C17 C22 -4.4(9) . . . . ?
C23 C22 C17 N4 0.9(8) . . . . ?
C21 C22 C17 N4 179.0(6) . . . . ?
C23 C22 C17 C18 -179.8(5) . . . . ?
C21 C22 C17 C18 -1.7(8) . . . . ?
C2 N2 C1 N1 -5.3(10) . . . . ?
C8 N1 C1 N2 1.7(9) . . . . ?
Ir2 N1 C1 N2 174.5(5) . . . . ?
N6 C32 C33 C34 -177.4(6) . . . . ?
C37 C32 C33 C34 0.5(9) . . . . ?
N1 C8 C7 C2 -10.1(8) . . . . ?
C9 C8 C7 C2 170.2(6) . . . . ?
N1 C8 C7 C6 166.6(6) . . . . ?
C9 C8 C7 C6 -13.1(10) . . . . ?
C14 C12 C11 C10 3.4(9) . . . . ?
C13 C12 C11 C10 -178.1(6) . . . . ?
C55 C56 C57 C59 0.6(9) . . . . ?
C55 C56 C57 C58 -179.7(5) . . . . ?
C44 C42 C41 C40 0.7(10) . . . . ?
C43 C42 C41 C40 -177.7(7) . . . . ?
C39 C40 C41 C42 -0.6(10) . . . . ?
C55 C54 C60 C59 2.6(10) . . . . ?
C53 C54 C60 C59 174.8(6) . . . . ?
C37 C36 C35 C34 -1.4(10) . . . . ?
N7 C53 C52 C47 13.2(9) . . . . ?
C54 C53 C52 C47 -164.1(6) . . . . ?
N7 C53 C52 C51 -164.0(6) . . . . ?
C54 C53 C52 C51 18.7(11) . . . . ?
C11 C12 C13 F1 -143.3(7) . . . . ?
C14 C12 C13 F1 35.2(8) . . . . ?
C11 C12 C13 F3 -21.0(9) . . . . ?
C14 C12 C13 F3 157.5(6) . . . . ?
C11 C12 C13 F2 98.2(8) . . . . ?
C14 C12 C13 F2 -83.3(8) . . . . ?
C56 C57 C59 C60 0.5(11) . . . . ?
C58 C57 C59 C60 -179.2(7) . . . . ?
C54 C60 C59 C57 -2.1(11) . . . . ?
C32 C33 C34 C35 3.0(10) . . . . ?
C36 C35 C34 C33 -2.6(11) . . . . ?
C12 C11 C10 C9 0.3(9) . . . . ?
C15 C9 C10 C11 -4.9(8) . . . . ?
C8 C9 C10 C11 -177.9(5) . . . . ?
N4 C17 C18 C19 179.1(7) . . . . ?
C22 C17 C18 C19 -0.2(10) . . . . ?
C59 C57 C58 F7 -105.0(8) . . . . ?
C56 C57 C58 F7 75.2(8) . . . . ?
C59 C57 C58 F9 136.1(7) . . . . ?
C56 C57 C58 F9 -43.6(9) . . . . ?
C59 C57 C58 F8 13.0(10) . . . . ?
C56 C57 C58 F8 -166.8(7) . . . . ?
C1 N2 C2 C7 0.8(11) . . . . ?
C1 N2 C2 C3 -177.2(8) . . . . ?
C6 C7 C2 N2 -170.2(7) . . . . ?
C8 C7 C2 N2 6.7(10) . . . . ?
C6 C7 C2 C3 7.7(12) . . . . ?
C8 C7 C2 C3 -175.4(8) . . . . ?
C17 C18 C19 C20 1.1(12) . . . . ?
C47 C52 C51 C50 3.2(12) . . . . ?
C53 C52 C51 C50 -179.6(8) . . . . ?
C2 C7 C6 C5 -5.2(11) . . . . ?
C8 C7 C6 C5 178.1(7) . . . . ?
C23 C22 C21 C20 -178.9(9) . . . . ?
C17 C22 C21 C20 3.4(12) . . . . ?
C41 C42 C43 F10 156.2(9) . . . . ?
C44 C42 C43 F10 -22.3(12) . . . . ?
C41 C42 C43 F11 -79.3(9) . . . . ?
C44 C42 C43 F11 102.3(8) . . . . ?
C41 C42 C43 F12 33.7(10) . . . . ?
C44 C42 C43 F12 -144.8(7) . . . . ?
C46 N8 C47 C52 -6.9(11) . . . . ?
C46 N8 C47 C48 171.2(8) . . . . ?
C51 C52 C47 N8 173.5(7) . . . . ?
C53 C52 C47 N8 -3.9(11) . . . . ?
C51 C52 C47 C48 -4.5(12) . . . . ?
C53 C52 C47 C48 178.0(8) . . . . ?
C30 C24 C25 C26 18.8(13) . . . . ?
C23 C24 C25 C26 -167.5(9) . . . . ?
C24 C25 C26 C27 -14.6(15) . . . . ?
C29 C27 C26 C25 1.1(13) . . . . ?
C28 C27 C26 C25 -179.3(8) . . . . ?
C22 C21 C20 C19 -2.8(16) . . . . ?
C18 C19 C20 C21 0.2(14) . . . . ?
N2 C2 C3 C4 173.9(10) . . . . ?
C7 C2 C3 C4 -4.2(15) . . . . ?
C7 C6 C5 C4 -0.7(15) . . . . ?
C2 C3 C4 C5 -1.9(18) . . . . ?
C6 C5 C4 C3 4.3(18) . . . . ?
C52 C51 C50 C49 0.1(16) . . . . ?
N8 C47 C48 C49 -175.5(10) . . . . ?
C52 C47 C48 C49 2.7(15) . . . . ?
C47 C48 C49 C50 0.7(18) . . . . ?
C51 C50 C49 C48 -2.1(18) . . . . ?

_refine_diff_density_max         1.970
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.134




