# 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_20170606zhangyanxin
_database_code_depnum_ccdc_archive 'CCDC 1976532'
loop_
_audit_author_name
_audit_author_address
'Yanxin Zhang'
;Tsinghua University
China
;
_audit_update_record             
;
2020-01-09 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Ir(dotbpa)3
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C108 H129 Ir N6 S6'
_chemical_formula_weight         1895.74

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'
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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_H-M_alt        'P -3 c 1'
_space_group_name_Hall           '-P 3 2"c'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'

_cell_length_a                   18.3238(2)
_cell_length_b                   18.3238(2)
_cell_length_c                   34.5912(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10058.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_F_000             3968
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    4.098
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25677
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         3.780
_diffrn_reflns_theta_max         76.582
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6984
_reflns_number_gt                5638
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0964P)²+6.6714P] 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         6984
_refine_ls_number_parameters     491
_refine_ls_number_restraints     362
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.1979
_refine_ls_wR_factor_gt          0.1838
_refine_ls_goodness_of_fit_ref   1.187
_refine_ls_restrained_S_all      1.199
_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 0.6667 0.3333 0.56193(2) 0.06724(17) Uani 1 3 d S T P . .
S1 S 0.40445(13) 0.26206(15) 0.59764(8) 0.0863(6) Uani 1 1 d . . . . .
N1 N 0.5677(3) 0.2403(3) 0.52949(18) 0.0598(12) Uani 1 1 d . . . . .
C14 C 0.5661(4) 0.3217(4) 0.5909(2) 0.0677(17) Uani 1 1 d . . . . .
C10 C 0.3780(4) 0.0933(5) 0.4526(3) 0.0716(19) Uani 1 1 d . . . . .
H10 H 0.3889 0.0659 0.4327 0.086 Uiso 1 1 calc R U . . .
C12 C 0.5183(5) 0.1383(5) 0.4818(2) 0.0683(17) Uani 1 1 d . . . . .
C2 C 0.4231(4) 0.1778(4) 0.5112(2) 0.0657(17) Uani 1 1 d . . . . .
N2 N 0.5798(4) 0.1914(4) 0.5034(2) 0.0668(15) Uani 1 1 d . . . . .
C7 C 0.1649(7) 0.0550(8) 0.4242(4) 0.100(3) Uani 1 1 d . . . . .
H7 H 0.1243 0.0271 0.4052 0.120 Uiso 1 1 calc R U . . .
C11 C 0.4376(4) 0.1325(4) 0.4813(3) 0.0667(17) Uani 1 1 d . . . . .
C4 C 0.2858(5) 0.1364(4) 0.4826(3) 0.073(2) Uani 1 1 d . . . . .
C9 C 0.3014(5) 0.0937(5) 0.4526(3) 0.080(2) Uani 1 1 d . . . . .
C6 C 0.1507(6) 0.0977(7) 0.4530(4) 0.106(4) Uani 1 1 d . . . . .
H6 H 0.1007 0.0991 0.4530 0.127 Uiso 1 1 calc R U . . .
C3 C 0.3462(4) 0.1799(4) 0.5107(3) 0.071(2) Uani 1 1 d . . . . .
H3 H 0.3366 0.2106 0.5294 0.085 Uiso 1 1 calc R U . . .
C8 C 0.2390(5) 0.0531(6) 0.4232(3) 0.088(2) Uani 1 1 d . . . . .
H8 H 0.2486 0.0252 0.4032 0.105 Uiso 1 1 calc R U . . .
S2 S 0.64049(12) 0.11127(15) 0.44977(8) 0.0886(7) Uani 1 1 d . . . . .
C17 C 0.5356(4) 0.0817(5) 0.4600(3) 0.0699(18) Uani 1 1 d . . . . .
C20 C 0.6137(8) 0.0181(9) 0.4292(4) 0.124(3) Uani 1 1 d D U . . .
C18 C 0.4857(5) 0.0011(5) 0.4467(3) 0.078(2) Uani 1 1 d . . . . .
H18 H 0.4273 -0.0270 0.4489 0.094 Uiso 1 1 calc R U . . .
C19 C 0.5276(5) -0.0359(5) 0.4297(3) 0.078(2) Uani 1 1 d . . . . .
H19 H 0.5010 -0.0905 0.4199 0.094 Uiso 1 1 calc R U . . .
C13 C 0.4900(5) 0.2705(5) 0.5719(3) 0.073(2) Uani 1 1 d . . . . .
C1 C 0.4909(5) 0.2287(4) 0.5372(3) 0.0680(19) Uani 1 1 d . . . . .
C5 C 0.2086(5) 0.1386(5) 0.4819(4) 0.094(3) Uani 1 1 d . . . . .
H5 H 0.1977 0.1676 0.5010 0.112 Uiso 1 1 calc R U . . .
C15 C 0.5533(6) 0.3515(6) 0.6262(3) 0.082(2) Uani 1 1 d . . . . .
H15 H 0.5975 0.3869 0.6424 0.099 Uiso 1 1 calc R U . . .
C16 C 0.4733(11) 0.3251(12) 0.6346(4) 0.138(3) Uani 1 1 d D U . . .
C29 C 0.6798(9) -0.0005(11) 0.4118(4) 0.145(3) Uani 1 1 d D U . . .
H29C H 0.7229 0.0111 0.4310 0.174 Uiso 0.5 1 calc R U P A 2
H29D H 0.6532 -0.0597 0.4050 0.174 Uiso 0.5 1 calc R U P A 2
H29A H 0.7351 0.0451 0.4191 0.174 Uiso 0.5 1 calc R U P B 1
H29B H 0.6729 -0.0513 0.4239 0.174 Uiso 0.5 1 calc R U P B 1
C21 C 0.4331(11) 0.3446(12) 0.6702(4) 0.154(3) Uani 1 1 d D U . . .
H21A H 0.3800 0.2952 0.6770 0.185 Uiso 0.5 1 calc R U P C 1
H21B H 0.4706 0.3607 0.6923 0.185 Uiso 0.5 1 calc R U P C 1
H21C H 0.4004 0.2928 0.6846 0.185 Uiso 0.5 1 calc R U P D 2
H21D H 0.4783 0.3837 0.6869 0.185 Uiso 0.5 1 calc R U P D 2
C22A C 0.419(2) 0.417(2) 0.6586(9) 0.161(3) Uani 0.5 1 d D U P E 1
H22A H 0.4718 0.4625 0.6490 0.194 Uiso 0.5 1 calc R U P E 1
H22B H 0.3798 0.3977 0.6369 0.194 Uiso 0.5 1 calc R U P E 1
C23A C 0.386(2) 0.455(2) 0.6872(9) 0.169(3) Uani 0.5 1 d D U P E 1
H23A H 0.4340 0.5020 0.6996 0.203 Uiso 0.5 1 calc R U P E 1
H23B H 0.3558 0.4133 0.7071 0.203 Uiso 0.5 1 calc R U P E 1
C24A C 0.329(2) 0.487(2) 0.6736(10) 0.175(4) Uani 0.5 1 d D U P E 1
H24A H 0.2827 0.4694 0.6920 0.210 Uiso 0.5 1 calc R U P E 1
H24B H 0.3043 0.4609 0.6490 0.210 Uiso 0.5 1 calc R U P E 1
C22B C 0.378(2) 0.381(2) 0.6617(8) 0.161(3) Uani 0.5 1 d D U P E 2
H22C H 0.3316 0.3418 0.6452 0.193 Uiso 0.5 1 calc R U P E 2
H22D H 0.4098 0.4329 0.6475 0.193 Uiso 0.5 1 calc R U P E 2
C23B C 0.3417(17) 0.398(2) 0.6976(9) 0.167(4) Uani 0.5 1 d D U P E 2
H23C H 0.3081 0.3450 0.7113 0.201 Uiso 0.5 1 calc R U P E 2
H23D H 0.3047 0.4187 0.6901 0.201 Uiso 0.5 1 calc R U P E 2
C28A C 0.435(3) 0.703(3) 0.7681(11) 0.213(8) Uani 0.5 1 d D U P E 1
H28A H 0.4840 0.7200 0.7843 0.320 Uiso 0.5 1 calc R U P E 1
H28B H 0.4353 0.7526 0.7588 0.320 Uiso 0.5 1 calc R U P E 1
H28C H 0.3852 0.6694 0.7829 0.320 Uiso 0.5 1 calc R U P E 1
C27A C 0.439(3) 0.652(3) 0.7333(11) 0.197(5) Uani 0.5 1 d D U P E 1
H27A H 0.4399 0.6023 0.7428 0.236 Uiso 0.5 1 calc R U P E 1
H27B H 0.4900 0.6856 0.7187 0.236 Uiso 0.5 1 calc R U P E 1
C26A C 0.361(2) 0.622(2) 0.7059(10) 0.190(5) Uani 0.5 1 d D U P E 1
H26A H 0.3097 0.5815 0.7190 0.228 Uiso 0.5 1 calc R U P E 1
H26B H 0.3545 0.6705 0.6991 0.228 Uiso 0.5 1 calc R U P E 1
C25A C 0.373(2) 0.5831(19) 0.6691(9) 0.183(4) Uani 0.5 1 d D U P E 1
H25A H 0.3506 0.5976 0.6469 0.220 Uiso 0.5 1 calc R U P E 1
H25B H 0.4331 0.6051 0.6647 0.220 Uiso 0.5 1 calc R U P E 1
C26B C 0.488(2) 0.618(2) 0.7393(10) 0.194(5) Uani 0.5 1 d D U P E 2
H26C H 0.4529 0.6359 0.7529 0.233 Uiso 0.5 1 calc R U P E 2
H26D H 0.5126 0.5974 0.7579 0.233 Uiso 0.5 1 calc R U P E 2
C24B C 0.411(2) 0.4625(18) 0.7254(9) 0.176(4) Uani 0.5 1 d D U P E 2
H24C H 0.3889 0.4570 0.7514 0.211 Uiso 0.5 1 calc R U P E 2
H24D H 0.4592 0.4542 0.7262 0.211 Uiso 0.5 1 calc R U P E 2
C25B C 0.436(2) 0.5499(17) 0.7082(10) 0.181(4) Uani 0.5 1 d D U P E 2
H25C H 0.3854 0.5522 0.7014 0.218 Uiso 0.5 1 calc R U P E 2
H25D H 0.4689 0.5599 0.6849 0.218 Uiso 0.5 1 calc R U P E 2
C27B C 0.556(2) 0.691(2) 0.7157(12) 0.202(6) Uani 0.5 1 d D U P E 2
H27C H 0.5435 0.6816 0.6883 0.242 Uiso 0.5 1 calc R U P E 2
H27D H 0.5589 0.7438 0.7228 0.242 Uiso 0.5 1 calc R U P E 2
C28B C 0.640(2) 0.696(3) 0.7243(11) 0.209(7) Uani 0.5 1 d D U P E 2
H28D H 0.6835 0.7413 0.7098 0.313 Uiso 0.5 1 calc R U P E 2
H28E H 0.6516 0.7058 0.7514 0.313 Uiso 0.5 1 calc R U P E 2
H28F H 0.6363 0.6439 0.7171 0.313 Uiso 0.5 1 calc R U P E 2
C30B C 0.720(2) 0.0523(18) 0.3762(7) 0.162(4) Uani 0.5 1 d D U P F 2
H30A H 0.7695 0.1037 0.3849 0.195 Uiso 0.5 1 calc R U P F 2
H30B H 0.6812 0.0683 0.3660 0.195 Uiso 0.5 1 calc R U P F 2
C30A C 0.680(2) -0.012(3) 0.3681(6) 0.167(3) Uani 0.5 1 d D U P F 1
H30C H 0.6966 0.0408 0.3548 0.200 Uiso 0.5 1 calc R U P F 1
H30D H 0.6241 -0.0539 0.3591 0.200 Uiso 0.5 1 calc R U P F 1
C31B C 0.7489(18) 0.020(2) 0.3422(8) 0.173(4) Uani 0.5 1 d D U P F 2
H31A H 0.7703 0.0632 0.3225 0.207 Uiso 0.5 1 calc R U P F 2
H31B H 0.7964 0.0146 0.3510 0.207 Uiso 0.5 1 calc R U P F 2
C35B C 0.585(2) -0.195(3) 0.2615(14) 0.206(6) Uani 0.5 1 d D U P F 2
H35A H 0.6282 -0.1478 0.2472 0.247 Uiso 0.5 1 calc R U P F 2
H35B H 0.6116 -0.2203 0.2761 0.247 Uiso 0.5 1 calc R U P F 2
C34B C 0.544(2) -0.162(2) 0.2899(12) 0.202(6) Uani 0.5 1 d D U P F 2
H34A H 0.4974 -0.1606 0.2770 0.243 Uiso 0.5 1 calc R U P F 2
H34B H 0.5203 -0.2011 0.3114 0.243 Uiso 0.5 1 calc R U P F 2
C32A C 0.738(2) -0.095(3) 0.3264(11) 0.183(4) Uani 0.5 1 d D U P F 1
H32A H 0.7354 -0.0677 0.3028 0.220 Uiso 0.5 1 calc R U P F 1
H32B H 0.6877 -0.1501 0.3280 0.220 Uiso 0.5 1 calc R U P F 1
C32B C 0.688(2) -0.063(2) 0.3222(11) 0.184(4) Uani 0.5 1 d D U P F 2
H32C H 0.6741 -0.1080 0.3406 0.220 Uiso 0.5 1 calc R U P F 2
H32D H 0.7185 -0.0708 0.3011 0.220 Uiso 0.5 1 calc R U P F 2
C33A C 0.819(2) -0.102(2) 0.3274(12) 0.189(4) Uani 0.5 1 d D U P F 1
H33A H 0.8675 -0.0467 0.3238 0.227 Uiso 0.5 1 calc R U P F 1
H33B H 0.8235 -0.1225 0.3527 0.227 Uiso 0.5 1 calc R U P F 1
C33B C 0.604(2) -0.075(2) 0.3055(11) 0.197(5) Uani 0.5 1 d D U P F 2
H33C H 0.5760 -0.0616 0.3257 0.236 Uiso 0.5 1 calc R U P F 2
H33D H 0.6177 -0.0342 0.2849 0.236 Uiso 0.5 1 calc R U P F 2
C31A C 0.745(2) -0.042(3) 0.3617(10) 0.174(4) Uani 0.5 1 d D U P F 1
H31C H 0.8000 0.0085 0.3609 0.209 Uiso 0.5 1 calc R U P F 1
H31D H 0.7432 -0.0732 0.3844 0.209 Uiso 0.5 1 calc R U P F 1
C35A C 0.800(2) -0.2460(19) 0.3157(13) 0.200(6) Uani 0.5 1 d D U P F 1
H35C H 0.7946 -0.2863 0.2962 0.240 Uiso 0.5 1 calc R U P F 1
H35D H 0.7474 -0.2697 0.3301 0.240 Uiso 0.5 1 calc R U P F 1
C36B C 0.523(3) -0.260(3) 0.2328(13) 0.212(9) Uani 0.5 1 d D U P F 2
H36A H 0.5531 -0.2777 0.2160 0.318 Uiso 0.5 1 calc R U P F 2
H36B H 0.4806 -0.3078 0.2466 0.318 Uiso 0.5 1 calc R U P F 2
H36C H 0.4972 -0.2352 0.2177 0.318 Uiso 0.5 1 calc R U P F 2
C34A C 0.819(2) -0.162(2) 0.2965(10) 0.193(5) Uani 0.5 1 d D U P F 1
H34C H 0.8736 -0.1360 0.2840 0.232 Uiso 0.5 1 calc R U P F 1
H34D H 0.7767 -0.1720 0.2771 0.232 Uiso 0.5 1 calc R U P F 1
C36A C 0.875(3) -0.225(3) 0.3432(14) 0.216(8) Uani 0.5 1 d D U P F 1
H36D H 0.8536 -0.2568 0.3668 0.325 Uiso 0.5 1 calc R U P F 1
H36E H 0.9043 -0.1661 0.3489 0.325 Uiso 0.5 1 calc R U P F 1
H36F H 0.9122 -0.2404 0.3309 0.325 Uiso 0.5 1 calc R U P F 1


_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 C14 2.012(7) 2_655 ?
Ir1 C14 2.013(7) 3_665 ?
Ir1 C14 2.013(7) . ?
Ir1 N1 2.089(5) 2_655 ?
Ir1 N1 2.089(5) . ?
Ir1 N1 2.089(5) 3_665 ?
S1 C13 1.742(8) . ?
S1 C16 1.762(16) . ?
N1 C1 1.340(9) . ?
N1 N2 1.366(9) . ?
C14 C13 1.394(11) . ?
C14 C15 1.405(12) . ?
C10 C11 1.382(11) . ?
C10 C9 1.407(10) . ?
C12 N2 1.296(10) . ?
C12 C11 1.429(10) . ?
C12 C17 1.440(11) . ?
C2 C3 1.430(10) . ?
C2 C11 1.430(11) . ?
C2 C1 1.438(11) . ?
C7 C6 1.370(16) . ?
C7 C8 1.376(13) . ?
C4 C3 1.388(12) . ?
C4 C9 1.411(13) . ?
C4 C5 1.435(10) . ?
C9 C8 1.430(12) . ?
C6 C5 1.375(16) . ?
S2 C20 1.680(12) . ?
S2 C17 1.753(7) . ?
C17 C18 1.370(12) . ?
C20 C19 1.381(15) . ?
C20 C29 1.536(10) . ?
C18 C19 1.384(12) . ?
C13 C1 1.427(13) . ?
C15 C16 1.326(17) . ?
C16 C21 1.565(17) . ?
C29 C30B 1.512(18) . ?
C29 C30A 1.524(17) . ?
C21 C22B 1.492(18) . ?
C21 C22A 1.536(18) . ?
C22A C23A 1.498(18) . ?
C23A C24A 1.505(19) . ?
C24A C25A 1.537(19) . ?
C22B C23B 1.509(18) . ?
C23B C24B 1.563(19) . ?
C28A C27A 1.553(19) . ?
C27A C26A 1.570(19) . ?
C26A C25A 1.537(19) . ?
C26B C27B 1.531(19) . ?
C26B C25B 1.565(19) . ?
C24B C25B 1.550(19) . ?
C27B C28B 1.514(19) . ?
C30B C31B 1.525(18) . ?
C30A C31A 1.555(18) . ?
C31B C32B 1.522(18) . ?
C35B C36B 1.527(19) . ?
C35B C34B 1.532(19) . ?
C34B C33B 1.522(19) . ?
C32A C31A 1.529(18) . ?
C32A C33A 1.554(19) . ?
C32B C33B 1.550(19) . ?
C33A C34A 1.526(19) . ?
C35A C34A 1.552(19) . ?
C35A C36A 1.554(19) . ?

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
C14 Ir1 C14 97.4(3) 2_655 3_665 ?
C14 Ir1 C14 97.4(3) 2_655 . ?
C14 Ir1 C14 97.4(3) 3_665 . ?
C14 Ir1 N1 78.7(3) 2_655 2_655 ?
C14 Ir1 N1 90.4(2) 3_665 2_655 ?
C14 Ir1 N1 171.7(2) . 2_655 ?
C14 Ir1 N1 90.4(2) 2_655 . ?
C14 Ir1 N1 171.7(2) 3_665 . ?
C14 Ir1 N1 78.7(3) . . ?
N1 Ir1 N1 93.8(2) 2_655 . ?
C14 Ir1 N1 171.7(2) 2_655 3_665 ?
C14 Ir1 N1 78.7(3) 3_665 3_665 ?
C14 Ir1 N1 90.4(2) . 3_665 ?
N1 Ir1 N1 93.8(2) 2_655 3_665 ?
N1 Ir1 N1 93.8(2) . 3_665 ?
C13 S1 C16 89.7(5) . . ?
C1 N1 N2 122.1(6) . . ?
C1 N1 Ir1 115.9(5) . . ?
N2 N1 Ir1 122.0(4) . . ?
C13 C14 C15 111.5(7) . . ?
C13 C14 Ir1 113.0(6) . . ?
C15 C14 Ir1 135.5(6) . . ?
C11 C10 C9 121.8(8) . . ?
N2 C12 C11 122.8(7) . . ?
N2 C12 C17 114.9(6) . . ?
C11 C12 C17 122.2(7) . . ?
C3 C2 C11 118.6(7) . . ?
C3 C2 C1 122.1(7) . . ?
C11 C2 C1 118.7(7) . . ?
C12 N2 N1 120.5(6) . . ?
C6 C7 C8 120.3(10) . . ?
C10 C11 C12 124.5(8) . . ?
C10 C11 C2 119.6(7) . . ?
C12 C11 C2 115.7(7) . . ?
C3 C4 C9 120.6(7) . . ?
C3 C4 C5 120.7(9) . . ?
C9 C4 C5 118.6(9) . . ?
C10 C9 C4 118.9(8) . . ?
C10 C9 C8 122.5(9) . . ?
C4 C9 C8 118.6(8) . . ?
C7 C6 C5 121.6(8) . . ?
C4 C3 C2 120.4(8) . . ?
C7 C8 C9 120.8(10) . . ?
C20 S2 C17 93.0(5) . . ?
C18 C17 C12 133.1(7) . . ?
C18 C17 S2 107.7(6) . . ?
C12 C17 S2 119.0(6) . . ?
C19 C20 C29 126.3(11) . . ?
C19 C20 S2 111.8(7) . . ?
C29 C20 S2 121.9(11) . . ?
C17 C18 C19 115.8(7) . . ?
C20 C19 C18 111.7(8) . . ?
C14 C13 C1 118.7(7) . . ?
C14 C13 S1 111.8(6) . . ?
C1 C13 S1 129.2(6) . . ?
N1 C1 C13 112.0(7) . . ?
N1 C1 C2 118.3(8) . . ?
C13 C1 C2 129.7(7) . . ?
C6 C5 C4 120.0(10) . . ?
C16 C15 C14 114.7(10) . . ?
C15 C16 C21 130.5(14) . . ?
C15 C16 S1 112.3(9) . . ?
C21 C16 S1 117.1(12) . . ?
C30B C29 C20 111.5(15) . . ?
C30A C29 C20 117.9(14) . . ?
C22B C21 C16 116.7(14) . . ?
C22A C21 C16 107.4(15) . . ?
C23A C22A C21 121(2) . . ?
C22A C23A C24A 119(2) . . ?
C23A C24A C25A 114(2) . . ?
C21 C22B C23B 113(2) . . ?
C22B C23B C24B 113(2) . . ?
C28A C27A C26A 112(2) . . ?
C25A C26A C27A 109(2) . . ?
C24A C25A C26A 110(2) . . ?
C27B C26B C25B 104(2) . . ?
C25B C24B C23B 105(2) . . ?
C24B C25B C26B 108(2) . . ?
C28B C27B C26B 108(3) . . ?
C29 C30B C31B 122(2) . . ?
C29 C30A C31A 103.9(17) . . ?
C32B C31B C30B 121(2) . . ?
C36B C35B C34B 114(3) . . ?
C33B C34B C35B 113(2) . . ?
C31A C32A C33A 105(2) . . ?
C31B C32B C33B 119(2) . . ?
C34A C33A C32A 113(2) . . ?
C34B C33B C32B 116(2) . . ?
C32A C31A C30A 120(2) . . ?
C34A C35A C36A 107(2) . . ?
C33A C34A C35A 109(2) . . ?

_refine_diff_density_max         1.064
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.108

