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

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

data_DuanL-1
_database_code_depnum_ccdc_archive 'CCDC 1997898'
loop_
_audit_author_name
_audit_author_address
liurh
;tsinghua University
China
;
_audit_update_record             
;
2020-04-20 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H12 B F24, C36 H24 Ir N4 S2'
_chemical_formula_sum            'C68 H36 B F24 Ir N4 S2'
_chemical_formula_weight         1632.14

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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

_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                   18.3860(3)
_cell_length_b                   19.0106(3)
_cell_length_c                   20.1161(4)
_cell_angle_alpha                67.626(2)
_cell_angle_beta                 86.324(2)
_cell_angle_gamma                87.4250(10)
_cell_volume                     6486.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.0(1)
_cell_measurement_reflns_used    32792
_cell_measurement_theta_min      3.5
_cell_measurement_theta_max      76.7

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_F_000             3208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    5.621
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173.0(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_reflns_number            64246
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.444
_diffrn_reflns_theta_max         67.998
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             23618
_reflns_number_gt                20254
_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. 
  
 _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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0010P)²+5.0000P] 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         23618
_refine_ls_number_parameters     1821
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.0894
_refine_ls_wR_factor_gt          0.0857
_refine_ls_goodness_of_fit_ref   1.319
_refine_ls_restrained_S_all      1.363
_refine_ls_shift/su_max          0.016
_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 0.72334(2) 0.24578(2) 0.23920(2) 0.02056(5) Uani 1 1 d . . . . .
Ir2 Ir 0.74655(2) 0.73521(2) 0.27909(2) 0.02094(5) Uani 1 1 d . . . . .
S1 S 0.58394(7) 0.27672(7) 0.41832(6) 0.0415(3) Uani 1 1 d . . . . .
S2 S 0.87693(6) 0.44064(6) 0.17717(7) 0.0394(2) Uani 1 1 d . . . . .
S3 S 0.54217(6) 0.85153(7) 0.17349(7) 0.0407(3) Uani 1 1 d . . . . .
S4 S 0.82737(6) 0.93369(7) 0.32204(7) 0.0372(2) Uani 1 1 d . . . . .
F1 F 0.0768(3) 0.4122(3) 0.3779(4) 0.128(3) Uani 1 1 d . . . . .
F2 F -0.0063(4) 0.3845(4) 0.3342(5) 0.184(4) Uani 1 1 d . . . . .
F3 F 0.0045(4) 0.3379(3) 0.4454(4) 0.151(3) Uani 1 1 d . U . . .
F4 F 0.1593(4) 0.0466(3) 0.5003(3) 0.138(3) Uani 1 1 d . . . . .
F5 F 0.0491(4) 0.0674(2) 0.5123(3) 0.132(3) Uani 1 1 d . . . . .
F6 F 0.0886(3) 0.0337(2) 0.4290(2) 0.0856(16) Uani 1 1 d . . . . .
F7 F -0.0322(2) 0.3341(3) 0.0514(3) 0.0920(15) Uani 1 1 d . . . . .
F8 F 0.0344(3) 0.4159(3) 0.0638(3) 0.0980(18) Uani 1 1 d . . . . .
F9 F 0.0585(2) 0.3748(3) -0.02097(19) 0.0775(12) Uani 1 1 d . . . . .
F10 F 0.1759(3) 0.0411(2) 0.1564(3) 0.0961(17) Uani 1 1 d . . . . .
F11 F 0.0959(5) 0.0808(2) 0.0812(3) 0.161(4) Uani 1 1 d . . . . .
F12 F 0.0699(4) 0.0433(3) 0.1924(4) 0.134(3) Uani 1 1 d . . . . .
F13 F 0.5150(2) 0.1436(3) 0.1424(3) 0.0986(18) Uani 1 1 d . . . . .
F14 F 0.4167(3) 0.1535(3) 0.0925(2) 0.1018(19) Uani 1 1 d . . . . .
F15 F 0.4514(4) 0.0499(2) 0.1701(3) 0.108(2) Uani 1 1 d . . . . .
F16 F 0.4997(3) 0.0902(7) 0.4098(4) 0.113(4) Uani 0.659(6) 1 d D . P A 1
F17 F 0.4166(5) 0.1487(5) 0.4434(4) 0.104(3) Uani 0.659(6) 1 d D . P A 1
F18 F 0.3960(7) 0.0388(5) 0.4523(4) 0.129(5) Uani 0.659(6) 1 d D . P A 1
F16' F 0.4859(6) 0.1342(10) 0.4157(9) 0.113(4) Uani 0.341(6) 1 d D . P A 2
F17' F 0.3789(7) 0.0933(11) 0.4612(6) 0.104(3) Uani 0.341(6) 1 d D . P A 2
F18' F 0.4526(10) 0.0280(6) 0.4241(7) 0.129(5) Uani 0.341(6) 1 d D . P A 2
F19 F 0.3953(3) 0.5352(2) 0.2587(2) 0.0921(17) Uani 1 1 d . . . . .
F20 F 0.3891(2) 0.4216(2) 0.33836(19) 0.0642(10) Uani 1 1 d . . . . .
F21 F 0.2974(3) 0.4950(2) 0.3208(2) 0.0711(11) Uani 1 1 d . . . . .
F22 F 0.2786(3) 0.5047(3) -0.0065(2) 0.0992(17) Uani 1 1 d . . . . .
F23 F 0.3869(3) 0.4674(4) 0.0053(2) 0.146(3) Uani 1 1 d . . . . .
F24 F 0.3517(5) 0.5712(3) 0.0139(2) 0.135(2) Uani 1 1 d . U . . .
F25 F 0.4661(4) 0.6489(3) 0.1303(4) 0.162(4) Uani 1 1 d . . . . .
F26 F 0.5195(2) 0.7391(2) 0.0521(3) 0.101(2) Uani 1 1 d . . . . .
F27 F 0.4318(4) 0.6914(5) 0.0296(5) 0.165(4) Uani 1 1 d . . . . .
F28 F 0.3575(5) 0.9915(2) -0.0392(2) 0.155(4) Uani 1 1 d . . . . .
F29 F 0.4213(3) 1.0067(2) 0.0331(3) 0.107(2) Uani 1 1 d . . . . .
F30 F 0.3125(4) 1.0153(2) 0.0462(4) 0.148(3) Uani 1 1 d . U . . .
F31 F 0.2994(2) 0.9311(2) 0.4009(2) 0.0721(11) Uani 1 1 d . . . . .
F32 F 0.33352(19) 0.9803(2) 0.2907(3) 0.0703(12) Uani 1 1 d . . . . .
F33 F 0.24262(19) 1.02861(18) 0.3299(2) 0.0635(10) Uani 1 1 d . . . . .
F34 F -0.01441(17) 0.8606(3) 0.2934(3) 0.0767(13) Uani 1 1 d . . . . .
F35 F 0.00294(18) 0.9320(3) 0.3497(3) 0.0842(15) Uani 1 1 d . . . . .
F36 F 0.0070(3) 0.8123(3) 0.4031(3) 0.111(2) Uani 1 1 d . . . . .
F37 F 0.0392(10) 0.8873(5) 0.0482(8) 0.089(4) Uani 0.618(5) 1 d D . P B 1
F38 F -0.0346(3) 0.8290(4) 0.1341(3) 0.083(2) Uani 0.618(5) 1 d D . P B 1
F39 F -0.0306(4) 0.7978(4) 0.0470(4) 0.0816(17) Uani 0.618(5) 1 d D U P B 1
F37' F 0.0275(18) 0.8894(8) 0.0725(15) 0.089(4) Uani 0.382(5) 1 d D . P B 2
F38' F -0.0508(4) 0.7910(6) 0.0912(6) 0.083(2) Uani 0.382(5) 1 d D . P B 2
F39' F 0.0206(7) 0.8268(7) 0.0112(5) 0.0816(17) Uani 0.382(5) 1 d D . P B 2
F40 F 0.0507(2) 0.5296(2) 0.1662(3) 0.0925(16) Uani 1 1 d . . . . .
F41 F 0.1510(4) 0.5475(2) 0.1066(3) 0.104(2) Uani 1 1 d . . . . .
F42 F 0.1491(3) 0.50346(19) 0.2194(3) 0.0924(17) Uani 1 1 d . . . . .
F43 F 0.4357(3) 0.5908(5) 0.4830(3) 0.139(2) Uani 1 1 d . U . . .
F44 F 0.4488(3) 0.5271(4) 0.4225(5) 0.166(4) Uani 1 1 d . . . . .
F45 F 0.4724(3) 0.6367(4) 0.3792(4) 0.159(3) Uani 1 1 d . U . . .
F46 F 0.1760(3) 0.4814(3) 0.5226(3) 0.123(3) Uani 1 1 d . . . . .
F47 F 0.1073(4) 0.5315(5) 0.4404(3) 0.177(4) Uani 1 1 d . . . . .
F48 F 0.1286(4) 0.5839(3) 0.5062(5) 0.162(4) Uani 1 1 d . . . . .
N1 N 0.61588(19) 0.27832(19) 0.21895(19) 0.0265(7) Uani 1 1 d . . . . .
N2 N 0.83188(19) 0.21838(19) 0.25960(18) 0.0262(7) Uani 1 1 d . . . . .
N3 N 0.74309(19) 0.2287(2) 0.14142(19) 0.0265(7) Uani 1 1 d . . . . .
N4 N 0.68830(19) 0.13188(19) 0.26551(19) 0.0266(7) Uani 1 1 d . . . . .
N5 N 0.7402(2) 0.75736(17) 0.17117(19) 0.0257(7) Uani 1 1 d . . . . .
N6 N 0.7502(2) 0.7238(2) 0.38498(19) 0.0307(8) Uani 1 1 d . . . . .
N7 N 0.8474(2) 0.6732(2) 0.29127(18) 0.0283(7) Uani 1 1 d . . . . .
N8 N 0.7140(2) 0.62136(19) 0.30361(17) 0.0265(7) Uani 1 1 d . . . . .
B1 B 0.2338(2) 0.2631(2) 0.2373(2) 0.0233(8) Uani 1 1 d . . . . .
B2 B 0.2392(2) 0.7535(2) 0.2356(2) 0.0214(8) Uani 1 1 d . . . . .
C1 C 0.5855(2) 0.2956(2) 0.1555(2) 0.0321(9) Uani 1 1 d . . . . .
H1 H 0.6143 0.2925 0.1169 0.038 Uiso 1 1 calc R U . . .
C2 C 0.5136(3) 0.3176(3) 0.1454(3) 0.0421(11) Uani 1 1 d . . . . .
H2 H 0.4939 0.3299 0.1008 0.050 Uiso 1 1 calc R U . . .
C3 C 0.4708(3) 0.3209(3) 0.2038(3) 0.0438(12) Uani 1 1 d . . . . .
H3 H 0.4217 0.3347 0.1987 0.053 Uiso 1 1 calc R U . . .
C4 C 0.5007(3) 0.3040(3) 0.2687(3) 0.0414(11) Uani 1 1 d . . . . .
H4 H 0.4722 0.3065 0.3076 0.050 Uiso 1 1 calc R U . . .
C5 C 0.5746(2) 0.2828(2) 0.2764(2) 0.0303(9) Uani 1 1 d . . . . .
C6 C 0.6168(3) 0.2691(2) 0.3380(2) 0.0322(9) Uani 1 1 d . . . . .
C7 C 0.6893(2) 0.2552(2) 0.3324(2) 0.0271(8) Uani 1 1 d . . . . .
C8 C 0.7234(3) 0.2516(2) 0.3972(2) 0.0315(9) Uani 1 1 d . . . . .
C9 C 0.7972(3) 0.2426(3) 0.4138(3) 0.0414(11) Uani 1 1 d . . . . .
H9 H 0.8324 0.2361 0.3812 0.050 Uiso 1 1 calc R U . . .
C10 C 0.8177(4) 0.2434(3) 0.4784(3) 0.0512(14) Uani 1 1 d . . . . .
H10 H 0.8668 0.2381 0.4887 0.061 Uiso 1 1 calc R U . . .
C11 C 0.7654(4) 0.2521(3) 0.5283(3) 0.0542(16) Uani 1 1 d . . . . .
H11 H 0.7799 0.2517 0.5719 0.065 Uiso 1 1 calc R U . . .
C12 C 0.6927(4) 0.2612(3) 0.5141(3) 0.0468(14) Uani 1 1 d . . . . .
H12 H 0.6580 0.2669 0.5476 0.056 Uiso 1 1 calc R U . . .
C13 C 0.6720(3) 0.2618(2) 0.4488(2) 0.0373(11) Uani 1 1 d . . . . .
C14 C 0.8595(3) 0.1479(3) 0.2914(2) 0.0338(9) Uani 1 1 d . . . . .
H14 H 0.8281 0.1071 0.3082 0.041 Uiso 1 1 calc R U . . .
C15 C 0.9338(3) 0.1341(3) 0.3000(3) 0.0432(12) Uani 1 1 d . . . . .
H15 H 0.9521 0.0847 0.3218 0.052 Uiso 1 1 calc R U . . .
C16 C 0.9804(3) 0.1951(3) 0.2757(3) 0.0457(12) Uani 1 1 d . . . . .
H16 H 1.0303 0.1869 0.2810 0.055 Uiso 1 1 calc R U . . .
C17 C 0.9525(3) 0.2674(3) 0.2437(3) 0.0381(10) Uani 1 1 d . . . . .
H17 H 0.9834 0.3086 0.2270 0.046 Uiso 1 1 calc R U . . .
C18 C 0.8771(2) 0.2791(2) 0.2364(2) 0.0273(8) Uani 1 1 d . . . . .
C19 C 0.8386(2) 0.3506(2) 0.2079(2) 0.0301(9) Uani 1 1 d . . . . .
C20 C 0.7642(2) 0.3508(2) 0.2069(2) 0.0257(8) Uani 1 1 d . . . . .
C21 C 0.7349(2) 0.4282(2) 0.1819(2) 0.0268(8) Uani 1 1 d . . . . .
C22 C 0.6622(3) 0.4545(2) 0.1752(2) 0.0327(9) Uani 1 1 d . . . . .
H22 H 0.6247 0.4200 0.1866 0.039 Uiso 1 1 calc R U . . .
C23 C 0.6465(3) 0.5316(3) 0.1515(3) 0.0398(11) Uani 1 1 d . . . . .
H23 H 0.5982 0.5487 0.1486 0.048 Uiso 1 1 calc R U . . .
C24 C 0.7026(3) 0.5842(3) 0.1320(3) 0.0449(12) Uani 1 1 d . . . . .
H24 H 0.6912 0.6360 0.1152 0.054 Uiso 1 1 calc R U . . .
C25 C 0.7744(3) 0.5600(3) 0.1374(3) 0.0435(12) Uani 1 1 d . . . . .
H25 H 0.8117 0.5950 0.1245 0.052 Uiso 1 1 calc R U . . .
C26 C 0.7902(3) 0.4821(3) 0.1628(2) 0.0347(10) Uani 1 1 d . . . . .
C27 C 0.7727(3) 0.2800(3) 0.0799(2) 0.0365(10) Uani 1 1 d . . . . .
H27 H 0.7906 0.3246 0.0806 0.044 Uiso 1 1 calc R U . . .
C28 C 0.7775(3) 0.2689(4) 0.0161(3) 0.0497(13) Uani 1 1 d . . . . .
H28 H 0.7976 0.3056 -0.0256 0.060 Uiso 1 1 calc R U . . .
C29 C 0.7519(3) 0.2023(4) 0.0152(3) 0.0530(14) Uani 1 1 d . . . . .
H29 H 0.7538 0.1939 -0.0275 0.064 Uiso 1 1 calc R U . . .
C30 C 0.7235(3) 0.1484(3) 0.0776(3) 0.0458(12) Uani 1 1 d . . . . .
H30 H 0.7074 0.1027 0.0776 0.055 Uiso 1 1 calc R U . . .
C31 C 0.7190(2) 0.1623(3) 0.1406(2) 0.0309(9) Uani 1 1 d . . . . .
C32 C 0.6890(2) 0.1090(2) 0.2100(2) 0.0295(9) Uani 1 1 d . . . . .
C33 C 0.6623(3) 0.0379(3) 0.2200(3) 0.0428(11) Uani 1 1 d . . . . .
H33 H 0.6627 0.0221 0.1816 0.051 Uiso 1 1 calc R U . . .
C34 C 0.6354(3) -0.0088(3) 0.2871(3) 0.0481(13) Uani 1 1 d . . . . .
H34 H 0.6174 -0.0562 0.2943 0.058 Uiso 1 1 calc R U . . .
C35 C 0.6354(3) 0.0154(3) 0.3436(3) 0.0444(12) Uani 1 1 d . . . . .
H35 H 0.6178 -0.0156 0.3894 0.053 Uiso 1 1 calc R U . . .
C36 C 0.6619(3) 0.0862(2) 0.3313(3) 0.0354(10) Uani 1 1 d . . . . .
H36 H 0.6616 0.1029 0.3692 0.042 Uiso 1 1 calc R U . . .
C41 C 0.7944(3) 0.7433(2) 0.1288(2) 0.0288(9) Uani 1 1 d . . . . .
H41 H 0.8370 0.7189 0.1498 0.035 Uiso 1 1 calc R U . . .
C42 C 0.7888(3) 0.7640(2) 0.0558(2) 0.0359(10) Uani 1 1 d . . . . .
H42 H 0.8272 0.7543 0.0279 0.043 Uiso 1 1 calc R U . . .
C43 C 0.7255(3) 0.7994(3) 0.0247(2) 0.0402(11) Uani 1 1 d . . . . .
H43 H 0.7206 0.8134 -0.0244 0.048 Uiso 1 1 calc R U . . .
C44 C 0.6694(3) 0.8138(2) 0.0670(2) 0.0353(10) Uani 1 1 d . . . . .
H44 H 0.6264 0.8374 0.0465 0.042 Uiso 1 1 calc R U . . .
C45 C 0.6773(2) 0.7929(2) 0.1407(2) 0.0273(8) Uani 1 1 d . . . . .
C46 C 0.6270(2) 0.8065(2) 0.1922(2) 0.0290(9) Uani 1 1 d . . . . .
C47 C 0.6463(2) 0.7843(2) 0.2617(2) 0.0249(8) Uani 1 1 d . . . . .
C48 C 0.5888(2) 0.8038(2) 0.3049(2) 0.0283(8) Uani 1 1 d . . . . .
C49 C 0.5843(3) 0.7930(2) 0.3779(3) 0.0336(9) Uani 1 1 d . . . . .
H49 H 0.6220 0.7676 0.4071 0.040 Uiso 1 1 calc R U . . .
C50 C 0.5243(3) 0.8199(3) 0.4068(3) 0.0459(12) Uani 1 1 d . . . . .
H50 H 0.5219 0.8126 0.4553 0.055 Uiso 1 1 calc R U . . .
C51 C 0.4676(3) 0.8576(3) 0.3641(4) 0.0535(14) Uani 1 1 d . . . . .
H51 H 0.4280 0.8758 0.3845 0.064 Uiso 1 1 calc R U . . .
C52 C 0.4686(3) 0.8690(3) 0.2920(3) 0.0491(13) Uani 1 1 d . . . . .
H52 H 0.4301 0.8939 0.2638 0.059 Uiso 1 1 calc R U . . .
C53 C 0.5294(2) 0.8418(2) 0.2627(3) 0.0348(10) Uani 1 1 d . . . . .
C54 C 0.7306(3) 0.6623(3) 0.4427(2) 0.0406(11) Uani 1 1 d . . . . .
H54 H 0.7154 0.6196 0.4360 0.049 Uiso 1 1 calc R U . . .
C55 C 0.7323(4) 0.6604(3) 0.5113(3) 0.0573(16) Uani 1 1 d . . . . .
H55 H 0.7186 0.6168 0.5503 0.069 Uiso 1 1 calc R U . . .
C56 C 0.7542(4) 0.7232(4) 0.5225(3) 0.0596(16) Uani 1 1 d . . . . .
H56 H 0.7557 0.7225 0.5689 0.071 Uiso 1 1 calc R U . . .
C57 C 0.7737(3) 0.7865(3) 0.4643(3) 0.0494(13) Uani 1 1 d . . . . .
H57 H 0.7880 0.8296 0.4709 0.059 Uiso 1 1 calc R U . . .
C58 C 0.7722(2) 0.7869(3) 0.3949(2) 0.0323(9) Uani 1 1 d . . . . .
C59 C 0.7908(2) 0.8475(2) 0.3291(2) 0.0305(9) Uani 1 1 d . . . . .
C60 C 0.7856(2) 0.8393(2) 0.2650(2) 0.0265(8) Uani 1 1 d . . . . .
C61 C 0.8120(2) 0.9055(2) 0.2059(3) 0.0283(8) Uani 1 1 d . . . . .
C62 C 0.8167(3) 0.9223(2) 0.1312(3) 0.0360(10) Uani 1 1 d . . . . .
H62 H 0.7986 0.8885 0.1133 0.043 Uiso 1 1 calc R U . . .
C63 C 0.8484(3) 0.9887(3) 0.0846(3) 0.0482(12) Uani 1 1 d . . . . .
H63 H 0.8515 0.9993 0.0354 0.058 Uiso 1 1 calc R U . . .
C64 C 0.8755(3) 1.0400(3) 0.1103(4) 0.0531(14) Uani 1 1 d . . . . .
H64 H 0.8976 1.0839 0.0782 0.064 Uiso 1 1 calc R U . . .
C65 C 0.8704(3) 1.0269(3) 0.1821(3) 0.0461(12) Uani 1 1 d . . . . .
H65 H 0.8881 1.0618 0.1989 0.055 Uiso 1 1 calc R U . . .
C66 C 0.8381(2) 0.9606(3) 0.2294(3) 0.0352(10) Uani 1 1 d . . . . .
C67 C 0.9132(2) 0.7031(3) 0.2870(2) 0.0330(9) Uani 1 1 d . . . . .
H67 H 0.9161 0.7545 0.2784 0.040 Uiso 1 1 calc R U . . .
C68 C 0.9766(3) 0.6594(3) 0.2952(3) 0.0437(12) Uani 1 1 d . . . . .
H68 H 1.0215 0.6813 0.2921 0.052 Uiso 1 1 calc R U . . .
C69 C 0.9728(3) 0.5834(3) 0.3080(3) 0.0455(12) Uani 1 1 d . . . . .
H69 H 1.0150 0.5533 0.3137 0.055 Uiso 1 1 calc R U . . .
C70 C 0.9051(3) 0.5521(3) 0.3124(3) 0.0397(11) Uani 1 1 d . . . . .
H70 H 0.9016 0.5008 0.3206 0.048 Uiso 1 1 calc R U . . .
C71 C 0.8427(2) 0.5979(2) 0.3044(2) 0.0278(8) Uani 1 1 d . . . . .
C72 C 0.7687(3) 0.5688(2) 0.3117(2) 0.0297(9) Uani 1 1 d . . . . .
C73 C 0.7534(3) 0.4935(2) 0.3285(2) 0.0368(10) Uani 1 1 d . . . . .
H73 H 0.7914 0.4581 0.3338 0.044 Uiso 1 1 calc R U . . .
C74 C 0.6818(3) 0.4701(3) 0.3376(3) 0.0440(12) Uani 1 1 d . . . . .
H74 H 0.6712 0.4194 0.3486 0.053 Uiso 1 1 calc R U . . .
C75 C 0.6264(3) 0.5245(3) 0.3298(3) 0.0428(11) Uani 1 1 d . . . . .
H75 H 0.5778 0.5107 0.3365 0.051 Uiso 1 1 calc R U . . .
C76 C 0.6447(3) 0.5993(3) 0.3121(2) 0.0343(9) Uani 1 1 d . . . . .
H76 H 0.6076 0.6357 0.3058 0.041 Uiso 1 1 calc R U . . .
C81 C 0.1786(2) 0.2477(2) 0.3087(2) 0.0230(7) Uani 1 1 d . . . . .
C82 C 0.1351(2) 0.3056(2) 0.3193(2) 0.0289(8) Uani 1 1 d . . . . .
H82 H 0.1413 0.3557 0.2875 0.035 Uiso 1 1 calc R U . . .
C83 C 0.0830(3) 0.2899(3) 0.3762(3) 0.0360(10) Uani 1 1 d . . . . .
C84 C 0.0711(3) 0.2165(3) 0.4244(3) 0.0354(10) Uani 1 1 d . . . . .
H84 H 0.0364 0.2063 0.4624 0.042 Uiso 1 1 calc R U . . .
C85 C 0.1127(3) 0.1585(2) 0.4140(2) 0.0315(9) Uani 1 1 d . . . . .
C86 C 0.1648(2) 0.1741(2) 0.3578(2) 0.0262(8) Uani 1 1 d . . . . .
H86 H 0.1918 0.1338 0.3526 0.031 Uiso 1 1 calc R U . . .
C87 C 0.0379(3) 0.3538(3) 0.3850(4) 0.0545(15) Uani 1 1 d . . . . .
C88 C 0.1008(4) 0.0775(3) 0.4637(3) 0.0457(13) Uani 1 1 d . . . . .
C89 C 0.1818(2) 0.2492(2) 0.1804(2) 0.0263(8) Uani 1 1 d . . . . .
C90 C 0.1352(2) 0.3067(3) 0.1373(2) 0.0311(9) Uani 1 1 d . . . . .
H90 H 0.1381 0.3558 0.1364 0.037 Uiso 1 1 calc R U . . .
C91 C 0.0844(3) 0.2920(3) 0.0959(2) 0.0366(10) Uani 1 1 d . . . . .
C92 C 0.0776(3) 0.2197(3) 0.0963(2) 0.0384(10) Uani 1 1 d . . . . .
H92 H 0.0431 0.2100 0.0692 0.046 Uiso 1 1 calc R U . . .
C93 C 0.1233(3) 0.1622(3) 0.1382(2) 0.0371(10) Uani 1 1 d . . . . .
C94 C 0.1743(3) 0.1767(2) 0.1795(2) 0.0307(9) Uani 1 1 d . . . . .
H94 H 0.2041 0.1370 0.2073 0.037 Uiso 1 1 calc R U . . .
C95 C 0.0375(3) 0.3557(4) 0.0479(3) 0.0516(14) Uani 1 1 d . . . . .
C96 C 0.1159(4) 0.0837(3) 0.1396(3) 0.0549(15) Uani 1 1 d . . . . .
C97 C 0.3058(2) 0.2053(2) 0.2551(2) 0.0239(8) Uani 1 1 d . . . . .
C98 C 0.3444(2) 0.1876(2) 0.2008(2) 0.0254(8) Uani 1 1 d . . . . .
H98 H 0.3271 0.2066 0.1547 0.031 Uiso 1 1 calc R U . . .
C99 C 0.4078(2) 0.1426(2) 0.2138(2) 0.0297(9) Uani 1 1 d . . . . .
C100 C 0.4354(2) 0.1140(2) 0.2807(3) 0.0326(9) Uani 1 1 d . . . . .
H100 H 0.4774 0.0834 0.2895 0.039 Uiso 1 1 calc R U . . .
C101 C 0.3996(2) 0.1317(2) 0.3350(2) 0.0314(9) Uani 1 1 d . . . . .
C102 C 0.3360(2) 0.1764(2) 0.3222(2) 0.0262(8) Uani 1 1 d . . . . .
H102 H 0.3129 0.1874 0.3597 0.031 Uiso 1 1 calc R U . . .
C103 C 0.4455(3) 0.1221(3) 0.1548(3) 0.0388(10) Uani 1 1 d . . . . .
C104 C 0.4280(2) 0.1005(3) 0.4084(3) 0.0431(12) Uani 1 1 d D . . . .
C105 C 0.2683(2) 0.3478(2) 0.2074(2) 0.0253(8) Uani 1 1 d . . . . .
C106 C 0.2934(2) 0.3785(2) 0.2545(2) 0.0287(8) Uani 1 1 d . . . . .
H106 H 0.2849 0.3522 0.3038 0.034 Uiso 1 1 calc R U . . .
C107 C 0.3303(3) 0.4463(2) 0.2313(2) 0.0328(9) Uani 1 1 d . . . . .
C108 C 0.3445(3) 0.4874(3) 0.1587(3) 0.0395(11) Uani 1 1 d . . . . .
H108 H 0.3694 0.5329 0.1428 0.047 Uiso 1 1 calc R U . . .
C109 C 0.3205(3) 0.4588(3) 0.1108(2) 0.0380(10) Uani 1 1 d . . . . .
C110 C 0.2840(2) 0.3904(2) 0.1341(2) 0.0294(9) Uani 1 1 d . . . . .
H110 H 0.2696 0.3723 0.1001 0.035 Uiso 1 1 calc R U . . .
C111 C 0.3555(3) 0.4746(3) 0.2857(3) 0.0435(12) Uani 1 1 d . . . . .
C112 C 0.3359(5) 0.5003(4) 0.0313(3) 0.0623(18) Uani 1 1 d . . . . .
C113 C 0.3050(2) 0.7871(2) 0.1736(2) 0.0243(8) Uani 1 1 d . . . . .
C114 C 0.3549(2) 0.7386(2) 0.1553(2) 0.0280(8) Uani 1 1 d . . . . .
H114 H 0.3541 0.6866 0.1827 0.034 Uiso 1 1 calc R U . . .
C115 C 0.4054(2) 0.7658(3) 0.0977(2) 0.0322(9) Uani 1 1 d . . . . .
C116 C 0.4093(3) 0.8427(3) 0.0559(2) 0.0348(10) Uani 1 1 d . . . . .
H116 H 0.4436 0.8609 0.0176 0.042 Uiso 1 1 calc R U . . .
C117 C 0.3603(3) 0.8917(3) 0.0729(2) 0.0325(9) Uani 1 1 d . . . . .
C118 C 0.3092(2) 0.8643(2) 0.1303(2) 0.0273(8) Uani 1 1 d . . . . .
H118 H 0.2769 0.8986 0.1402 0.033 Uiso 1 1 calc R U . . .
C119 C 0.4572(3) 0.7112(3) 0.0799(3) 0.0472(13) Uani 1 1 d . . . . .
C120 C 0.3628(3) 0.9750(3) 0.0276(3) 0.0390(11) Uani 1 1 d . . . . .
C121 C 0.2065(2) 0.8165(2) 0.2681(2) 0.0222(7) Uani 1 1 d . . . . .
C122 C 0.2512(2) 0.8644(2) 0.2843(2) 0.0244(8) Uani 1 1 d . . . . .
H122 H 0.3007 0.8644 0.2717 0.029 Uiso 1 1 calc R U . . .
C123 C 0.2246(2) 0.9125(2) 0.3186(2) 0.0278(8) Uani 1 1 d . . . . .
C124 C 0.1512(2) 0.9140(2) 0.3387(2) 0.0307(9) Uani 1 1 d . . . . .
H124 H 0.1332 0.9456 0.3619 0.037 Uiso 1 1 calc R U . . .
C125 C 0.1058(2) 0.8671(3) 0.3233(2) 0.0311(9) Uani 1 1 d . . . . .
C126 C 0.1329(2) 0.8191(2) 0.2895(2) 0.0268(8) Uani 1 1 d . . . . .
H126 H 0.1008 0.7876 0.2807 0.032 Uiso 1 1 calc R U . . .
C127 C 0.2743(3) 0.9623(3) 0.3354(3) 0.0383(11) Uani 1 1 d . . . . .
C128 C 0.0260(3) 0.8681(3) 0.3426(3) 0.0448(12) Uani 1 1 d . . . . .
C129 C 0.1766(2) 0.7276(2) 0.1952(2) 0.0229(8) Uani 1 1 d . . . . .
C130 C 0.1259(2) 0.7803(2) 0.1543(2) 0.0263(8) Uani 1 1 d . . . . .
H130 H 0.1285 0.8308 0.1494 0.032 Uiso 1 1 calc R U . . .
C131 C 0.0713(2) 0.7602(3) 0.1203(2) 0.0327(9) Uani 1 1 d . . . . .
C132 C 0.0672(3) 0.6865(3) 0.1238(2) 0.0355(10) Uani 1 1 d . . . . .
H132 H 0.0309 0.6727 0.1013 0.043 Uiso 1 1 calc R U . . .
C133 C 0.1187(3) 0.6340(3) 0.1617(2) 0.0312(9) Uani 1 1 d . . . . .
C134 C 0.1719(2) 0.6537(2) 0.1972(2) 0.0259(8) Uani 1 1 d . . . . .
H134 H 0.2054 0.6166 0.2229 0.031 Uiso 1 1 calc R U . . .
C135 C 0.0144(3) 0.8182(3) 0.0840(3) 0.0514(14) Uani 1 1 d D . . . .
C136 C 0.1172(3) 0.5536(3) 0.1635(3) 0.0442(12) Uani 1 1 d . . . . .
C137 C 0.2631(2) 0.6820(2) 0.3082(2) 0.0227(8) Uani 1 1 d . . . . .
C138 C 0.3338(2) 0.6656(2) 0.3315(2) 0.0262(8) Uani 1 1 d . . . . .
H138 H 0.3722 0.6931 0.3021 0.031 Uiso 1 1 calc R U . . .
C139 C 0.3484(3) 0.6089(2) 0.3982(2) 0.0325(9) Uani 1 1 d . . . . .
C140 C 0.2924(3) 0.5682(2) 0.4445(2) 0.0332(10) Uani 1 1 d . . . . .
H140 H 0.3021 0.5309 0.4891 0.040 Uiso 1 1 calc R U . . .
C141 C 0.2224(3) 0.5845(2) 0.4225(2) 0.0296(9) Uani 1 1 d . . . . .
C142 C 0.2083(2) 0.6393(2) 0.3555(2) 0.0254(8) Uani 1 1 d . . . . .
H142 H 0.1604 0.6479 0.3416 0.030 Uiso 1 1 calc R U . . .
C143 C 0.4253(3) 0.5905(3) 0.4210(3) 0.0435(12) Uani 1 1 d . . . . .
C144 C 0.1591(3) 0.5445(3) 0.4723(2) 0.0385(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C7 2.009(4) . ?
Ir1 C20 2.014(4) . ?
Ir1 N1 2.062(3) . ?
Ir1 N2 2.067(3) . ?
Ir1 N3 2.119(3) . ?
Ir1 N4 2.143(3) . ?
Ir2 C47 2.018(4) . ?
Ir2 C60 2.046(4) . ?
Ir2 N5 2.058(3) . ?
Ir2 N6 2.063(4) . ?
Ir2 N7 2.128(3) . ?
Ir2 N8 2.133(3) . ?
S1 C13 1.741(6) . ?
S1 C6 1.744(4) . ?
S2 C26 1.738(5) . ?
S2 C19 1.748(4) . ?
S3 C53 1.734(5) . ?
S3 C46 1.737(4) . ?
S4 C66 1.734(5) . ?
S4 C59 1.751(5) . ?
F1 C87 1.304(8) . ?
F2 C87 1.287(9) . ?
F3 C87 1.260(8) . ?
F4 C88 1.326(9) . ?
F5 C88 1.284(7) . ?
F6 C88 1.308(6) . ?
F7 C95 1.353(8) . ?
F8 C95 1.299(7) . ?
F9 C95 1.327(7) . ?
F10 C96 1.321(8) . ?
F11 C96 1.276(7) . ?
F12 C96 1.324(9) . ?
F13 C103 1.339(7) . ?
F14 C103 1.302(7) . ?
F15 C103 1.289(6) . ?
F16 C104 1.325(7) . ?
F17 C104 1.355(7) . ?
F18 C104 1.307(7) . ?
F16' C104 1.313(9) . ?
F17' C104 1.318(9) . ?
F18' C104 1.354(9) . ?
F19 C111 1.306(6) . ?
F20 C111 1.318(6) . ?
F21 C111 1.366(7) . ?
F22 C112 1.322(9) . ?
F23 C112 1.296(10) . ?
F24 C112 1.299(8) . ?
F25 C119 1.244(7) . ?
F26 C119 1.286(7) . ?
F27 C119 1.322(9) . ?
F28 C120 1.269(7) . ?
F29 C120 1.286(7) . ?
F30 C120 1.301(7) . ?
F31 C127 1.328(7) . ?
F32 C127 1.335(6) . ?
F33 C127 1.332(5) . ?
F34 C128 1.326(7) . ?
F35 C128 1.327(6) . ?
F36 C128 1.313(8) . ?
F37 C135 1.320(8) . ?
F38 C135 1.376(7) . ?
F39 C135 1.309(7) . ?
F37' C135 1.314(10) . ?
F38' C135 1.304(8) . ?
F39' C135 1.407(8) . ?
F40 C136 1.315(7) . ?
F41 C136 1.310(7) . ?
F42 C136 1.318(7) . ?
F43 C143 1.276(8) . ?
F44 C143 1.251(7) . ?
F45 C143 1.282(8) . ?
F46 C144 1.282(6) . ?
F47 C144 1.265(8) . ?
F48 C144 1.281(7) . ?
N1 C1 1.343(6) . ?
N1 C5 1.369(6) . ?
N2 C14 1.338(6) . ?
N2 C18 1.366(6) . ?
N3 C27 1.350(6) . ?
N3 C31 1.362(6) . ?
N4 C32 1.344(6) . ?
N4 C36 1.350(6) . ?
N5 C41 1.353(6) . ?
N5 C45 1.369(5) . ?
N6 C54 1.341(6) . ?
N6 C58 1.371(6) . ?
N7 C67 1.342(6) . ?
N7 C71 1.360(5) . ?
N8 C76 1.339(6) . ?
N8 C72 1.357(6) . ?
B1 C105 1.632(6) . ?
B1 C89 1.640(6) . ?
B1 C81 1.642(6) . ?
B1 C97 1.649(6) . ?
B2 C137 1.641(5) . ?
B2 C113 1.642(6) . ?
B2 C129 1.643(6) . ?
B2 C121 1.646(5) . ?
C1 C2 1.373(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.391(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.365(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.400(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.438(7) . ?
C6 C7 1.354(7) . ?
C7 C8 1.459(6) . ?
C8 C9 1.407(8) . ?
C8 C13 1.420(7) . ?
C9 C10 1.381(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.397(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(7) . ?
C12 H12 0.9300 . ?
C14 C15 1.389(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.369(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.403(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.432(6) . ?
C19 C20 1.369(6) . ?
C20 C21 1.453(6) . ?
C21 C22 1.401(7) . ?
C21 C26 1.406(6) . ?
C22 C23 1.381(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.400(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.376(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.394(7) . ?
C25 H25 0.9300 . ?
C27 C28 1.373(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.378(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.371(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.388(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.468(7) . ?
C32 C33 1.395(6) . ?
C33 C34 1.377(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.379(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.378(7) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C42 1.378(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.380(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.378(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.397(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.433(6) . ?
C46 C47 1.366(6) . ?
C47 C48 1.449(6) . ?
C48 C49 1.401(7) . ?
C48 C53 1.418(6) . ?
C49 C50 1.383(7) . ?
C49 H49 0.9300 . ?
C50 C51 1.383(8) . ?
C50 H50 0.9300 . ?
C51 C52 1.383(9) . ?
C51 H51 0.9300 . ?
C52 C53 1.400(7) . ?
C52 H52 0.9300 . ?
C54 C55 1.368(7) . ?
C54 H54 0.9300 . ?
C55 C56 1.379(9) . ?
C55 H55 0.9300 . ?
C56 C57 1.363(9) . ?
C56 H56 0.9300 . ?
C57 C58 1.394(7) . ?
C57 H57 0.9300 . ?
C58 C59 1.419(7) . ?
C59 C60 1.366(6) . ?
C60 C61 1.440(6) . ?
C61 C62 1.410(7) . ?
C61 C66 1.415(6) . ?
C62 C63 1.381(7) . ?
C62 H62 0.9300 . ?
C63 C64 1.388(8) . ?
C63 H63 0.9300 . ?
C64 C65 1.366(9) . ?
C64 H64 0.9300 . ?
C65 C66 1.389(7) . ?
C65 H65 0.9300 . ?
C67 C68 1.382(7) . ?
C67 H67 0.9300 . ?
C68 C69 1.371(7) . ?
C68 H68 0.9300 . ?
C69 C70 1.387(8) . ?
C69 H69 0.9300 . ?
C70 C71 1.389(6) . ?
C70 H70 0.9300 . ?
C71 C72 1.469(6) . ?
C72 C73 1.378(6) . ?
C73 C74 1.387(8) . ?
C73 H73 0.9300 . ?
C74 C75 1.391(8) . ?
C74 H74 0.9300 . ?
C75 C76 1.380(7) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C81 C86 1.395(6) . ?
C81 C82 1.405(6) . ?
C82 C83 1.393(7) . ?
C82 H82 0.9300 . ?
C83 C84 1.381(7) . ?
C83 C87 1.500(6) . ?
C84 C85 1.387(6) . ?
C84 H84 0.9300 . ?
C85 C86 1.384(6) . ?
C85 C88 1.501(6) . ?
C86 H86 0.9300 . ?
C89 C94 1.399(6) . ?
C89 C90 1.403(6) . ?
C90 C91 1.394(7) . ?
C90 H90 0.9300 . ?
C91 C92 1.381(7) . ?
C91 C95 1.505(7) . ?
C92 C93 1.386(7) . ?
C92 H92 0.9300 . ?
C93 C94 1.393(6) . ?
C93 C96 1.493(7) . ?
C94 H94 0.9300 . ?
C97 C102 1.390(6) . ?
C97 C98 1.403(6) . ?
C98 C99 1.392(6) . ?
C98 H98 0.9300 . ?
C99 C100 1.369(7) . ?
C99 C103 1.503(6) . ?
C100 C101 1.380(7) . ?
C100 H100 0.9300 . ?
C101 C102 1.394(6) . ?
C101 C104 1.486(6) . ?
C102 H102 0.9300 . ?
C105 C106 1.398(6) . ?
C105 C110 1.404(6) . ?
C106 C107 1.386(6) . ?
C106 H106 0.9300 . ?
C107 C108 1.383(7) . ?
C107 C111 1.495(6) . ?
C108 C109 1.379(7) . ?
C108 H108 0.9300 . ?
C109 C110 1.391(7) . ?
C109 C112 1.503(7) . ?
C110 H110 0.9300 . ?
C113 C118 1.395(6) . ?
C113 C114 1.402(6) . ?
C114 C115 1.387(6) . ?
C114 H114 0.9300 . ?
C115 C116 1.383(7) . ?
C115 C119 1.504(7) . ?
C116 C117 1.387(7) . ?
C116 H116 0.9300 . ?
C117 C118 1.390(6) . ?
C117 C120 1.498(6) . ?
C118 H118 0.9300 . ?
C121 C122 1.391(6) . ?
C121 C126 1.398(6) . ?
C122 C123 1.395(6) . ?
C122 H122 0.9300 . ?
C123 C124 1.386(6) . ?
C123 C127 1.486(6) . ?
C124 C125 1.376(6) . ?
C124 H124 0.9300 . ?
C125 C126 1.391(6) . ?
C125 C128 1.494(6) . ?
C126 H126 0.9300 . ?
C129 C130 1.393(6) . ?
C129 C134 1.397(6) . ?
C130 C131 1.393(6) . ?
C130 H130 0.9300 . ?
C131 C132 1.380(7) . ?
C131 C135 1.493(6) . ?
C132 C133 1.380(7) . ?
C132 H132 0.9300 . ?
C133 C134 1.389(6) . ?
C133 C136 1.516(6) . ?
C134 H134 0.9300 . ?
C137 C138 1.391(6) . ?
C137 C142 1.394(6) . ?
C138 C139 1.398(6) . ?
C138 H138 0.9300 . ?
C139 C140 1.387(7) . ?
C139 C143 1.500(6) . ?
C140 C141 1.370(7) . ?
C140 H140 0.9300 . ?
C141 C142 1.386(6) . ?
C141 C144 1.511(7) . ?
C142 H142 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
C7 Ir1 C20 88.40(16) . . ?
C7 Ir1 N1 79.69(16) . . ?
C20 Ir1 N1 97.50(15) . . ?
C7 Ir1 N2 99.16(16) . . ?
C20 Ir1 N2 79.87(15) . . ?
N1 Ir1 N2 177.18(13) . . ?
C7 Ir1 N3 171.07(16) . . ?
C20 Ir1 N3 98.07(14) . . ?
N1 Ir1 N3 93.30(14) . . ?
N2 Ir1 N3 88.09(13) . . ?
C7 Ir1 N4 97.24(15) . . ?
C20 Ir1 N4 173.80(15) . . ?
N1 Ir1 N4 86.07(13) . . ?
N2 Ir1 N4 96.64(13) . . ?
N3 Ir1 N4 76.61(14) . . ?
C47 Ir2 C60 88.03(15) . . ?
C47 Ir2 N5 79.51(15) . . ?
C60 Ir2 N5 95.59(14) . . ?
C47 Ir2 N6 97.13(16) . . ?
C60 Ir2 N6 79.89(16) . . ?
N5 Ir2 N6 174.51(13) . . ?
C47 Ir2 N7 172.31(15) . . ?
C60 Ir2 N7 98.61(15) . . ?
N5 Ir2 N7 95.89(13) . . ?
N6 Ir2 N7 87.92(14) . . ?
C47 Ir2 N8 96.92(15) . . ?
C60 Ir2 N8 173.44(14) . . ?
N5 Ir2 N8 89.55(12) . . ?
N6 Ir2 N8 95.18(14) . . ?
N7 Ir2 N8 76.77(14) . . ?
C13 S1 C6 89.9(2) . . ?
C26 S2 C19 89.7(2) . . ?
C53 S3 C46 89.5(2) . . ?
C66 S4 C59 89.9(2) . . ?
C1 N1 C5 119.7(4) . . ?
C1 N1 Ir1 125.4(3) . . ?
C5 N1 Ir1 114.8(3) . . ?
C14 N2 C18 119.8(4) . . ?
C14 N2 Ir1 125.4(3) . . ?
C18 N2 Ir1 114.8(3) . . ?
C27 N3 C31 118.5(4) . . ?
C27 N3 Ir1 125.3(3) . . ?
C31 N3 Ir1 116.1(3) . . ?
C32 N4 C36 120.2(4) . . ?
C32 N4 Ir1 115.4(3) . . ?
C36 N4 Ir1 124.2(3) . . ?
C41 N5 C45 119.1(4) . . ?
C41 N5 Ir2 124.9(3) . . ?
C45 N5 Ir2 115.9(3) . . ?
C54 N6 C58 119.0(4) . . ?
C54 N6 Ir2 125.7(3) . . ?
C58 N6 Ir2 115.3(3) . . ?
C67 N7 C71 119.4(4) . . ?
C67 N7 Ir2 124.9(3) . . ?
C71 N7 Ir2 115.7(3) . . ?
C76 N8 C72 119.2(4) . . ?
C76 N8 Ir2 124.6(3) . . ?
C72 N8 Ir2 116.1(3) . . ?
C105 B1 C89 113.5(3) . . ?
C105 B1 C81 112.3(3) . . ?
C89 B1 C81 102.9(3) . . ?
C105 B1 C97 103.9(3) . . ?
C89 B1 C97 112.4(3) . . ?
C81 B1 C97 112.1(3) . . ?
C137 B2 C113 115.0(3) . . ?
C137 B2 C129 110.6(3) . . ?
C113 B2 C129 104.8(3) . . ?
C137 B2 C121 102.6(3) . . ?
C113 B2 C121 112.6(3) . . ?
C129 B2 C121 111.5(3) . . ?
N1 C1 C2 122.5(5) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 118.2(5) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.8(5) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 119.6(4) . . ?
N1 C5 C6 112.6(4) . . ?
C4 C5 C6 127.7(4) . . ?
C7 C6 C5 118.4(4) . . ?
C7 C6 S1 116.0(4) . . ?
C5 C6 S1 125.3(4) . . ?
C6 C7 C8 109.9(4) . . ?
C6 C7 Ir1 114.0(3) . . ?
C8 C7 Ir1 136.1(3) . . ?
C9 C8 C13 117.5(4) . . ?
C9 C8 C7 130.1(4) . . ?
C13 C8 C7 112.4(4) . . ?
C10 C9 C8 120.3(5) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.4(6) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 121.1(5) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 118.7(5) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C12 C13 C8 122.0(5) . . ?
C12 C13 S1 126.2(4) . . ?
C8 C13 S1 111.8(4) . . ?
N2 C14 C15 121.7(5) . . ?
N2 C14 H14 119.1 . . ?
C15 C14 H14 119.1 . . ?
C16 C15 C14 119.1(5) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C17 C16 C15 119.6(5) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 119.7(5) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
N2 C18 C17 120.2(4) . . ?
N2 C18 C19 112.9(4) . . ?
C17 C18 C19 126.9(4) . . ?
C20 C19 C18 118.6(4) . . ?
C20 C19 S2 115.0(3) . . ?
C18 C19 S2 126.3(3) . . ?
C19 C20 C21 110.4(4) . . ?
C19 C20 Ir1 113.3(3) . . ?
C21 C20 Ir1 136.2(3) . . ?
C22 C21 C26 118.3(4) . . ?
C22 C21 C20 129.7(4) . . ?
C26 C21 C20 112.0(4) . . ?
C23 C22 C21 119.9(5) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.7(5) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C25 C24 C23 120.6(4) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 118.7(5) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C25 C26 C21 121.7(5) . . ?
C25 C26 S2 125.4(4) . . ?
C21 C26 S2 112.8(3) . . ?
N3 C27 C28 122.7(5) . . ?
N3 C27 H27 118.7 . . ?
C28 C27 H27 118.7 . . ?
C27 C28 C29 118.6(5) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C30 C29 C28 119.7(5) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 119.6(5) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
N3 C31 C30 120.8(5) . . ?
N3 C31 C32 115.2(4) . . ?
C30 C31 C32 124.1(4) . . ?
N4 C32 C33 120.1(4) . . ?
N4 C32 C31 116.3(4) . . ?
C33 C32 C31 123.6(4) . . ?
C34 C33 C32 119.8(5) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 119.3(4) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C36 C35 C34 119.1(5) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
N4 C36 C35 121.5(5) . . ?
N4 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
N5 C41 C42 122.3(4) . . ?
N5 C41 H41 118.9 . . ?
C42 C41 H41 118.9 . . ?
C41 C42 C43 119.0(5) . . ?
C41 C42 H42 120.5 . . ?
C43 C42 H42 120.5 . . ?
C44 C43 C42 119.6(4) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
C43 C44 C45 119.8(4) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
N5 C45 C44 120.2(4) . . ?
N5 C45 C46 112.0(4) . . ?
C44 C45 C46 127.8(4) . . ?
C47 C46 C45 118.9(4) . . ?
C47 C46 S3 115.7(3) . . ?
C45 C46 S3 125.4(3) . . ?
C46 C47 C48 110.4(4) . . ?
C46 C47 Ir2 113.7(3) . . ?
C48 C47 Ir2 135.9(3) . . ?
C49 C48 C53 117.7(4) . . ?
C49 C48 C47 130.9(4) . . ?
C53 C48 C47 111.4(4) . . ?
C50 C49 C48 120.4(5) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 120.6(5) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 H50 119.7 . . ?
C50 C51 C52 121.5(5) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 H51 119.2 . . ?
C51 C52 C53 117.9(5) . . ?
C51 C52 H52 121.0 . . ?
C53 C52 H52 121.0 . . ?
C52 C53 C48 121.8(5) . . ?
C52 C53 S3 125.2(4) . . ?
C48 C53 S3 112.9(3) . . ?
N6 C54 C55 122.0(5) . . ?
N6 C54 H54 119.0 . . ?
C55 C54 H54 119.0 . . ?
C54 C55 C56 120.0(5) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C57 C56 C55 118.7(5) . . ?
C57 C56 H56 120.7 . . ?
C55 C56 H56 120.7 . . ?
C56 C57 C58 120.4(5) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
N6 C58 C57 120.0(5) . . ?
N6 C58 C59 112.6(4) . . ?
C57 C58 C59 127.5(5) . . ?
C60 C59 C58 120.4(4) . . ?
C60 C59 S4 114.7(4) . . ?
C58 C59 S4 124.7(3) . . ?
C59 C60 C61 110.8(4) . . ?
C59 C60 Ir2 111.8(3) . . ?
C61 C60 Ir2 137.3(3) . . ?
C62 C61 C66 117.1(4) . . ?
C62 C61 C60 130.7(4) . . ?
C66 C61 C60 112.2(4) . . ?
C63 C62 C61 120.2(5) . . ?
C63 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C62 C63 C64 120.7(5) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C65 C64 C63 121.1(5) . . ?
C65 C64 H64 119.5 . . ?
C63 C64 H64 119.5 . . ?
C64 C65 C66 118.7(5) . . ?
C64 C65 H65 120.6 . . ?
C66 C65 H65 120.6 . . ?
C65 C66 C61 122.1(5) . . ?
C65 C66 S4 125.5(4) . . ?
C61 C66 S4 112.3(4) . . ?
N7 C67 C68 121.8(4) . . ?
N7 C67 H67 119.1 . . ?
C68 C67 H67 119.1 . . ?
C69 C68 C67 119.6(5) . . ?
C69 C68 H68 120.2 . . ?
C67 C68 H68 120.2 . . ?
C68 C69 C70 119.1(4) . . ?
C68 C69 H69 120.5 . . ?
C70 C69 H69 120.5 . . ?
C69 C70 C71 119.6(4) . . ?
C69 C70 H70 120.2 . . ?
C71 C70 H70 120.2 . . ?
N7 C71 C70 120.6(4) . . ?
N7 C71 C72 116.1(4) . . ?
C70 C71 C72 123.2(4) . . ?
N8 C72 C73 120.7(4) . . ?
N8 C72 C71 115.2(4) . . ?
C73 C72 C71 124.1(4) . . ?
C72 C73 C74 120.5(5) . . ?
C72 C73 H73 119.8 . . ?
C74 C73 H73 119.8 . . ?
C73 C74 C75 118.2(4) . . ?
C73 C74 H74 120.9 . . ?
C75 C74 H74 120.9 . . ?
C76 C75 C74 119.0(5) . . ?
C76 C75 H75 120.5 . . ?
C74 C75 H75 120.5 . . ?
N8 C76 C75 122.5(4) . . ?
N8 C76 H76 118.8 . . ?
C75 C76 H76 118.8 . . ?
C86 C81 C82 115.5(4) . . ?
C86 C81 B1 121.3(3) . . ?
C82 C81 B1 122.7(3) . . ?
C83 C82 C81 121.7(4) . . ?
C83 C82 H82 119.2 . . ?
C81 C82 H82 119.2 . . ?
C84 C83 C82 121.6(4) . . ?
C84 C83 C87 118.9(4) . . ?
C82 C83 C87 119.5(4) . . ?
C83 C84 C85 117.5(4) . . ?
C83 C84 H84 121.2 . . ?
C85 C84 H84 121.2 . . ?
C86 C85 C84 121.0(4) . . ?
C86 C85 C88 119.2(4) . . ?
C84 C85 C88 119.8(4) . . ?
C85 C86 C81 122.8(4) . . ?
C85 C86 H86 118.6 . . ?
C81 C86 H86 118.6 . . ?
F3 C87 F2 110.1(7) . . ?
F3 C87 F1 103.9(7) . . ?
F2 C87 F1 100.7(6) . . ?
F3 C87 C83 115.2(5) . . ?
F2 C87 C83 112.9(6) . . ?
F1 C87 C83 112.7(5) . . ?
F5 C88 F6 107.5(5) . . ?
F5 C88 F4 104.4(6) . . ?
F6 C88 F4 104.6(6) . . ?
F5 C88 C85 115.4(5) . . ?
F6 C88 C85 112.3(4) . . ?
F4 C88 C85 111.8(5) . . ?
C94 C89 C90 116.3(4) . . ?
C94 C89 B1 121.3(4) . . ?
C90 C89 B1 121.9(4) . . ?
C91 C90 C89 121.6(4) . . ?
C91 C90 H90 119.2 . . ?
C89 C90 H90 119.2 . . ?
C92 C91 C90 121.1(4) . . ?
C92 C91 C95 118.8(5) . . ?
C90 C91 C95 120.1(5) . . ?
C91 C92 C93 118.3(4) . . ?
C91 C92 H92 120.9 . . ?
C93 C92 H92 120.9 . . ?
C92 C93 C94 120.8(5) . . ?
C92 C93 C96 118.7(4) . . ?
C94 C93 C96 120.4(5) . . ?
C93 C94 C89 121.9(4) . . ?
C93 C94 H94 119.0 . . ?
C89 C94 H94 119.0 . . ?
F8 C95 F9 109.6(6) . . ?
F8 C95 F7 106.0(5) . . ?
F9 C95 F7 103.8(5) . . ?
F8 C95 C91 113.9(5) . . ?
F9 C95 C91 111.5(5) . . ?
F7 C95 C91 111.4(5) . . ?
F11 C96 F10 106.7(7) . . ?
F11 C96 F12 107.9(7) . . ?
F10 C96 F12 100.8(6) . . ?
F11 C96 C93 114.9(5) . . ?
F10 C96 C93 113.8(5) . . ?
F12 C96 C93 111.7(6) . . ?
C102 C97 C98 115.7(4) . . ?
C102 C97 B1 123.0(4) . . ?
C98 C97 B1 121.1(4) . . ?
C99 C98 C97 122.1(4) . . ?
C99 C98 H98 119.0 . . ?
C97 C98 H98 119.0 . . ?
C100 C99 C98 120.8(4) . . ?
C100 C99 C103 118.9(4) . . ?
C98 C99 C103 120.3(4) . . ?
C99 C100 C101 118.6(4) . . ?
C99 C100 H100 120.7 . . ?
C101 C100 H100 120.7 . . ?
C100 C101 C102 120.6(4) . . ?
C100 C101 C104 119.6(4) . . ?
C102 C101 C104 119.8(4) . . ?
C97 C102 C101 122.2(4) . . ?
C97 C102 H102 118.9 . . ?
C101 C102 H102 118.9 . . ?
F15 C103 F14 108.1(5) . . ?
F15 C103 F13 102.5(5) . . ?
F14 C103 F13 104.7(5) . . ?
F15 C103 C99 113.7(4) . . ?
F14 C103 C99 114.6(4) . . ?
F13 C103 C99 112.2(4) . . ?
F16' C104 F17' 110.6(10) . . ?
F18 C104 F16 109.9(8) . . ?
F16' C104 F18' 102.4(10) . . ?
F17' C104 F18' 102.7(10) . . ?
F18 C104 F17 102.6(7) . . ?
F16 C104 F17 101.7(7) . . ?
F18 C104 C101 114.2(5) . . ?
F16' C104 C101 114.6(8) . . ?
F17' C104 C101 115.2(6) . . ?
F16 C104 C101 114.4(5) . . ?
F18' C104 C101 109.9(7) . . ?
F17 C104 C101 112.6(4) . . ?
C106 C105 C110 115.0(4) . . ?
C106 C105 B1 121.1(4) . . ?
C110 C105 B1 123.3(4) . . ?
C107 C106 C105 123.0(4) . . ?
C107 C106 H106 118.5 . . ?
C105 C106 H106 118.5 . . ?
C108 C107 C106 120.8(4) . . ?
C108 C107 C111 119.9(4) . . ?
C106 C107 C111 119.3(4) . . ?
C109 C108 C107 117.7(4) . . ?
C109 C108 H108 121.2 . . ?
C107 C108 H108 121.2 . . ?
C108 C109 C110 121.6(4) . . ?
C108 C109 C112 119.9(5) . . ?
C110 C109 C112 118.5(5) . . ?
C109 C110 C105 121.9(4) . . ?
C109 C110 H110 119.0 . . ?
C105 C110 H110 119.0 . . ?
F19 C111 F20 109.8(5) . . ?
F19 C111 F21 104.9(5) . . ?
F20 C111 F21 102.9(4) . . ?
F19 C111 C107 114.6(4) . . ?
F20 C111 C107 113.0(4) . . ?
F21 C111 C107 110.8(5) . . ?
F24 C112 F23 109.3(7) . . ?
F24 C112 F22 102.8(6) . . ?
F23 C112 F22 105.3(6) . . ?
F24 C112 C109 113.4(5) . . ?
F23 C112 C109 112.7(6) . . ?
F22 C112 C109 112.5(6) . . ?
C118 C113 C114 116.0(4) . . ?
C118 C113 B2 122.2(4) . . ?
C114 C113 B2 121.4(4) . . ?
C115 C114 C113 121.9(4) . . ?
C115 C114 H114 119.0 . . ?
C113 C114 H114 119.0 . . ?
C116 C115 C114 121.2(4) . . ?
C116 C115 C119 119.0(4) . . ?
C114 C115 C119 119.8(4) . . ?
C115 C116 C117 117.8(4) . . ?
C115 C116 H116 121.1 . . ?
C117 C116 H116 121.1 . . ?
C116 C117 C118 121.0(4) . . ?
C116 C117 C120 118.6(4) . . ?
C118 C117 C120 120.4(4) . . ?
C117 C118 C113 122.1(4) . . ?
C117 C118 H118 119.0 . . ?
C113 C118 H118 119.0 . . ?
F25 C119 F26 109.7(7) . . ?
F25 C119 F27 102.8(7) . . ?
F26 C119 F27 103.0(6) . . ?
F25 C119 C115 114.8(5) . . ?
F26 C119 C115 114.3(4) . . ?
F27 C119 C115 111.1(6) . . ?
F28 C120 F29 105.6(6) . . ?
F28 C120 F30 106.0(6) . . ?
F29 C120 F30 101.9(6) . . ?
F28 C120 C117 114.7(5) . . ?
F29 C120 C117 113.8(5) . . ?
F30 C120 C117 113.6(5) . . ?
C122 C121 C126 115.3(4) . . ?
C122 C121 B2 122.4(4) . . ?
C126 C121 B2 121.8(4) . . ?
C121 C122 C123 122.6(4) . . ?
C121 C122 H122 118.7 . . ?
C123 C122 H122 118.7 . . ?
C124 C123 C122 120.6(4) . . ?
C124 C123 C127 118.5(4) . . ?
C122 C123 C127 120.9(4) . . ?
C125 C124 C123 117.9(4) . . ?
C125 C124 H124 121.0 . . ?
C123 C124 H124 121.0 . . ?
C124 C125 C126 121.0(4) . . ?
C124 C125 C128 119.8(4) . . ?
C126 C125 C128 119.1(4) . . ?
C125 C126 C121 122.5(4) . . ?
C125 C126 H126 118.8 . . ?
C121 C126 H126 118.8 . . ?
F31 C127 F33 106.9(4) . . ?
F31 C127 F32 105.2(4) . . ?
F33 C127 F32 105.4(4) . . ?
F31 C127 C123 113.5(4) . . ?
F33 C127 C123 112.5(4) . . ?
F32 C127 C123 112.7(4) . . ?
F36 C128 F35 106.5(5) . . ?
F36 C128 F34 105.3(5) . . ?
F35 C128 F34 105.9(5) . . ?
F36 C128 C125 112.9(5) . . ?
F35 C128 C125 113.0(5) . . ?
F34 C128 C125 112.6(4) . . ?
C130 C129 C134 115.9(4) . . ?
C130 C129 B2 120.8(4) . . ?
C134 C129 B2 123.3(3) . . ?
C131 C130 C129 122.3(4) . . ?
C131 C130 H130 118.8 . . ?
C129 C130 H130 118.8 . . ?
C132 C131 C130 120.8(4) . . ?
C132 C131 C135 120.2(4) . . ?
C130 C131 C135 119.0(4) . . ?
C133 C132 C131 117.8(4) . . ?
C133 C132 H132 121.1 . . ?
C131 C132 H132 121.1 . . ?
C132 C133 C134 121.4(4) . . ?
C132 C133 C136 118.7(4) . . ?
C134 C133 C136 119.8(4) . . ?
C133 C134 C129 121.7(4) . . ?
C133 C134 H134 119.1 . . ?
C129 C134 H134 119.1 . . ?
F38' C135 F37' 124.1(16) . . ?
F39 C135 F37 112.3(10) . . ?
F39 C135 F38 99.4(6) . . ?
F37 C135 F38 102.7(8) . . ?
F38' C135 F39' 91.1(7) . . ?
F37' C135 F39' 96.1(13) . . ?
F38' C135 C131 114.1(6) . . ?
F39 C135 C131 115.6(5) . . ?
F37' C135 C131 116.9(16) . . ?
F37 C135 C131 114.5(9) . . ?
F38 C135 C131 110.4(4) . . ?
F39' C135 C131 105.5(6) . . ?
F41 C136 F40 106.3(5) . . ?
F41 C136 F42 105.9(5) . . ?
F40 C136 F42 106.2(5) . . ?
F41 C136 C133 112.1(5) . . ?
F40 C136 C133 113.0(5) . . ?
F42 C136 C133 112.8(4) . . ?
C138 C137 C142 116.0(4) . . ?
C138 C137 B2 125.2(4) . . ?
C142 C137 B2 118.3(3) . . ?
C137 C138 C139 121.5(4) . . ?
C137 C138 H138 119.3 . . ?
C139 C138 H138 119.3 . . ?
C140 C139 C138 121.0(4) . . ?
C140 C139 C143 118.6(4) . . ?
C138 C139 C143 120.4(5) . . ?
C141 C140 C139 118.2(4) . . ?
C141 C140 H140 120.9 . . ?
C139 C140 H140 120.9 . . ?
C140 C141 C142 120.8(4) . . ?
C140 C141 C144 120.3(4) . . ?
C142 C141 C144 118.9(4) . . ?
C141 C142 C137 122.6(4) . . ?
C141 C142 H142 118.7 . . ?
C137 C142 H142 118.7 . . ?
F44 C143 F43 105.7(6) . . ?
F44 C143 F45 103.2(7) . . ?
F43 C143 F45 103.9(6) . . ?
F44 C143 C139 114.1(5) . . ?
F43 C143 C139 114.4(5) . . ?
F45 C143 C139 114.3(5) . . ?
F47 C144 F48 103.6(7) . . ?
F47 C144 F46 107.1(6) . . ?
F48 C144 F46 103.6(6) . . ?
F47 C144 C141 114.1(4) . . ?
F48 C144 C141 112.7(4) . . ?
F46 C144 C141 114.7(5) . . ?

_refine_diff_density_max         1.351
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.107

