# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_qq
_database_code_depnum_ccdc_archive 'CCDC 1832332'
_audit_update_record             
;
2018-03-26 deposited with the CCDC.	2019-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H26 F12 Ir N3 S2'
_chemical_formula_weight         948.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   11.502(3)
_cell_length_b                   18.947(4)
_cell_length_c                   16.970(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.420(4)
_cell_angle_gamma                90
_cell_volume                     3658.6(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3487
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    3.852
_shelx_estimated_absorpt_T_min   0.423
_shelx_estimated_absorpt_T_max   0.528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5842
_exptl_absorpt_correction_T_max  0.7248
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19913
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.621
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_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             6451
_reflns_number_gt                5089
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0451P)²+3.1457P] 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         6451
_refine_ls_number_parameters     464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0996
_refine_ls_wR_factor_gt          0.0862
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8341(5) 0.0669(3) 0.2328(3) 0.0344(13) Uani 1 1 d . . . . .
C2 C 0.8162(6) 0.0722(3) 0.1502(3) 0.0444(15) Uani 1 1 d . . . . .
H2 H 0.739427 0.071897 0.123723 0.053 Uiso 1 1 calc R U . . .
C3 C 0.9061(7) 0.0778(3) 0.1059(4) 0.0506(17) Uani 1 1 d . . . . .
C4 C 1.0222(7) 0.0730(4) 0.1456(5) 0.066(2) Uani 1 1 d . . . . .
H4 H 1.084401 0.074403 0.116171 0.080 Uiso 1 1 calc R U . . .
C5 C 1.0454(6) 0.0663(4) 0.2278(5) 0.0590(19) Uani 1 1 d . . . . .
C6 C 0.9507(6) 0.0681(3) 0.2718(4) 0.0463(16) Uani 1 1 d . . . . .
C7 C 0.9597(6) 0.0731(3) 0.3600(4) 0.0460(15) Uani 1 1 d . . . . .
C8 C 1.0559(7) 0.0948(4) 0.4139(4) 0.065(2) Uani 1 1 d . . . . .
H8 H 1.126018 0.106439 0.395813 0.078 Uiso 1 1 calc R U . . .
C9 C 1.0479(8) 0.0992(4) 0.4939(5) 0.072(2) Uani 1 1 d . . . . .
H9 H 1.112839 0.113276 0.529651 0.087 Uiso 1 1 calc R U . . .
C10 C 0.9457(8) 0.0829(3) 0.5208(4) 0.063(2) Uani 1 1 d . . . . .
H10 H 0.940210 0.084842 0.574860 0.075 Uiso 1 1 calc R U . . .
C11 C 0.8509(7) 0.0637(3) 0.4666(3) 0.0476(16) Uani 1 1 d . . . . .
H11 H 0.780560 0.052813 0.484744 0.057 Uiso 1 1 calc R U . . .
C12 C 1.1729(9) 0.0516(7) 0.2623(7) 0.105(4) Uani 1 1 d . . . . .
C13 C 0.8830(8) 0.0855(4) 0.0188(4) 0.066(2) Uani 1 1 d . . . . .
C14 C 0.5385(6) -0.0068(3) 0.1683(4) 0.0514(16) Uani 1 1 d . . . . .
H14 H 0.573011 -0.049998 0.183397 0.062 Uiso 1 1 calc R U . . .
C15 C 0.4560(7) -0.0049(4) 0.1023(4) 0.0609(19) Uani 1 1 d . . . . .
H15 H 0.433668 -0.045849 0.073760 0.073 Uiso 1 1 calc R U . . .
C16 C 0.4070(8) 0.0584(4) 0.0790(5) 0.072(2) Uani 1 1 d . . . . .
H16 H 0.352379 0.061847 0.032960 0.086 Uiso 1 1 calc R U . . .
C17 C 0.4396(7) 0.1176(4) 0.1247(4) 0.063(2) Uani 1 1 d . . . . .
H17 H 0.405541 0.160851 0.109275 0.076 Uiso 1 1 calc R U . . .
C18 C 0.5215(6) 0.1138(3) 0.1925(4) 0.0430(15) Uani 1 1 d . . . . .
C19 C 0.5671(5) 0.1713(3) 0.2481(3) 0.0398(14) Uani 1 1 d . . . . .
C20 C 0.5230(6) 0.2411(3) 0.2512(4) 0.0527(17) Uani 1 1 d . . . . .
C21 C 0.5811(7) 0.2895(3) 0.3040(4) 0.0553(18) Uani 1 1 d . . . . .
H21 H 0.551651 0.335104 0.305611 0.066 Uiso 1 1 calc R U . . .
C22 C 0.6816(6) 0.2712(3) 0.3542(4) 0.0462(16) Uani 1 1 d . . . . .
C23 C 0.7219(5) 0.2027(3) 0.3549(3) 0.0411(14) Uani 1 1 d . . . . .
H23 H 0.788174 0.190072 0.390354 0.049 Uiso 1 1 calc R U . . .
C24 C 0.6648(6) 0.1515(3) 0.3033(3) 0.0378(13) Uani 1 1 d . . . . .
C25 C 0.4134(9) 0.2683(4) 0.2011(6) 0.084(3) Uani 1 1 d . . . . .
C26 C 0.7406(8) 0.3232(4) 0.4110(4) 0.062(2) Uani 1 1 d . . . . .
C27 C 0.6313(5) -0.0819(3) 0.3727(3) 0.0381(13) Uani 1 1 d . . . . .
C28 C 0.6188(6) -0.2139(3) 0.3747(4) 0.0544(18) Uani 1 1 d . . . . .
H28 H 0.575901 -0.246359 0.404954 0.065 Uiso 1 1 calc R U . . .
C29 C 0.5695(8) -0.2253(4) 0.2883(4) 0.075(2) Uani 1 1 d . . . . .
H29A H 0.489246 -0.209837 0.278911 0.113 Uiso 1 1 calc R U . . .
H29B H 0.573214 -0.274629 0.275800 0.113 Uiso 1 1 calc R U . . .
H29C H 0.614781 -0.198887 0.255317 0.113 Uiso 1 1 calc R U . . .
C30 C 0.7460(7) -0.2337(3) 0.3949(5) 0.073(2) Uani 1 1 d . . . . .
H30A H 0.791824 -0.206402 0.363008 0.110 Uiso 1 1 calc R U . . .
H30B H 0.755418 -0.282983 0.384437 0.110 Uiso 1 1 calc R U . . .
H30C H 0.772228 -0.224333 0.450282 0.110 Uiso 1 1 calc R U . . .
C31 C 0.5079(7) -0.1369(3) 0.4618(4) 0.0579(19) Uani 1 1 d . . . . .
H31 H 0.499078 -0.086793 0.474225 0.069 Uiso 1 1 calc R U . . .
C32 C 0.5600(9) -0.1730(5) 0.5385(5) 0.092(3) Uani 1 1 d . . . . .
H32A H 0.567491 -0.222619 0.529057 0.138 Uiso 1 1 calc R U . . .
H32B H 0.509357 -0.165866 0.578053 0.138 Uiso 1 1 calc R U . . .
H32C H 0.636020 -0.153394 0.557046 0.138 Uiso 1 1 calc R U . . .
C33 C 0.3883(8) -0.1637(5) 0.4274(6) 0.098(3) Uani 1 1 d . . . . .
H33A H 0.360005 -0.137921 0.379726 0.147 Uiso 1 1 calc R U . . .
H33B H 0.335133 -0.157492 0.465450 0.147 Uiso 1 1 calc R U . . .
H33C H 0.393376 -0.212955 0.414893 0.147 Uiso 1 1 calc R U . . .
F1 F 1.2275(5) 0.1102(5) 0.2916(4) 0.156(3) Uani 1 1 d . . . . .
F2 F 1.1809(5) 0.0041(4) 0.3210(4) 0.116(2) Uani 1 1 d . . . . .
F3 F 1.2319(6) 0.0262(5) 0.2075(4) 0.182(4) Uani 1 1 d . . . . .
F4 F 0.9700(7) 0.1034(5) -0.0144(3) 0.184(4) Uani 1 1 d . . . . .
F5 F 0.8421(7) 0.0283(3) -0.0176(3) 0.136(3) Uani 1 1 d . . . . .
F6 F 0.8017(8) 0.1295(4) -0.0054(3) 0.177(4) Uani 1 1 d . . . . .
F7 F 0.3816(6) 0.3309(3) 0.2256(4) 0.152(3) Uani 1 1 d . . . . .
F8 F 0.3213(5) 0.2259(3) 0.2020(3) 0.1066(18) Uani 1 1 d . . . . .
F9 F 0.4262(5) 0.2768(3) 0.1239(4) 0.112(2) Uani 1 1 d . . . . .
F10 F 0.7121(6) 0.3891(2) 0.3948(3) 0.116(2) Uani 1 1 d . . . . .
F11 F 0.7224(6) 0.3134(3) 0.4847(3) 0.128(3) Uani 1 1 d . . . . .
F12 F 0.8553(5) 0.3235(3) 0.4138(4) 0.140(3) Uani 1 1 d . . . . .
Ir1 Ir 0.71099(2) 0.04867(2) 0.30343(2) 0.03412(10) Uani 1 1 d . . . . .
N1 N 0.8562(5) 0.0601(2) 0.3868(3) 0.0376(11) Uani 1 1 d . . . . .
N2 N 0.5735(4) 0.0503(2) 0.2136(3) 0.0374(11) Uani 1 1 d . . . . .
N3 N 0.5915(5) -0.1410(2) 0.4019(3) 0.0457(13) Uani 1 1 d . . . . .
S1 S 0.73637(14) -0.07906(8) 0.30973(9) 0.0412(4) Uani 1 1 d . . . . .
S2 S 0.58072(16) 0.00071(7) 0.39222(10) 0.0470(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.391(8) . ?
C1 C6 1.406(9) . ?
C1 Ir1 2.015(5) . ?
C2 C3 1.368(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.408(10) . ?
C3 C13 1.470(9) . ?
C4 C5 1.387(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.409(9) . ?
C5 C12 1.522(13) . ?
C6 C7 1.487(9) . ?
C7 N1 1.358(8) . ?
C7 C8 1.391(9) . ?
C8 C9 1.376(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.357(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.368(10) . ?
C10 H10 0.9300 . ?
C11 N1 1.367(7) . ?
C11 H11 0.9300 . ?
C12 F3 1.320(12) . ?
C12 F1 1.334(13) . ?
C12 F2 1.336(12) . ?
C13 F4 1.265(9) . ?
C13 F6 1.274(10) . ?
C13 F5 1.301(9) . ?
C14 N2 1.353(7) . ?
C14 C15 1.359(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.358(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(9) . ?
C17 H17 0.9300 . ?
C18 N2 1.368(7) . ?
C18 C19 1.486(8) . ?
C19 C24 1.405(8) . ?
C19 C20 1.421(8) . ?
C20 C21 1.383(9) . ?
C20 C25 1.504(11) . ?
C21 C22 1.376(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(8) . ?
C22 C26 1.473(9) . ?
C23 C24 1.403(8) . ?
C23 H23 0.9300 . ?
C24 Ir1 2.019(5) . ?
C25 F7 1.326(9) . ?
C25 F8 1.332(10) . ?
C25 F9 1.350(10) . ?
C26 F11 1.311(8) . ?
C26 F10 1.311(8) . ?
C26 F12 1.314(9) . ?
C27 N3 1.333(7) . ?
C27 S2 1.719(5) . ?
C27 S1 1.728(6) . ?
C28 N3 1.503(7) . ?
C28 C30 1.501(10) . ?
C28 C29 1.508(10) . ?
C28 H28 0.9800 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C33 1.503(11) . ?
C31 N3 1.500(8) . ?
C31 C32 1.514(11) . ?
C31 H31 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
Ir1 N2 2.029(5) . ?
Ir1 N1 2.036(5) . ?
Ir1 S1 2.4381(15) . ?
Ir1 S2 2.4501(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 117.7(5) . . ?
C2 C1 Ir1 126.8(5) . . ?
C6 C1 Ir1 115.3(4) . . ?
C3 C2 C1 123.1(6) . . ?
C3 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
C2 C3 C4 118.2(6) . . ?
C2 C3 C13 121.3(7) . . ?
C4 C3 C13 120.4(7) . . ?
C5 C4 C3 121.0(6) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 118.8(7) . . ?
C4 C5 C12 115.8(7) . . ?
C6 C5 C12 125.2(7) . . ?
C5 C6 C1 120.5(6) . . ?
C5 C6 C7 126.1(6) . . ?
C1 C6 C7 113.3(5) . . ?
N1 C7 C8 119.1(6) . . ?
N1 C7 C6 113.0(6) . . ?
C8 C7 C6 127.7(6) . . ?
C9 C8 C7 120.3(7) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C10 C9 C8 120.3(7) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 118.6(7) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
N1 C11 C10 122.2(7) . . ?
N1 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
F3 C12 F1 107.7(9) . . ?
F3 C12 F2 107.0(10) . . ?
F1 C12 F2 107.7(10) . . ?
F3 C12 C5 111.2(9) . . ?
F1 C12 C5 111.5(10) . . ?
F2 C12 C5 111.6(8) . . ?
F4 C13 F6 105.7(8) . . ?
F4 C13 F5 105.4(7) . . ?
F6 C13 F5 101.2(9) . . ?
F4 C13 C3 115.9(8) . . ?
F6 C13 C3 113.9(6) . . ?
F5 C13 C3 113.3(6) . . ?
N2 C14 C15 124.2(6) . . ?
N2 C14 H14 117.9 . . ?
C15 C14 H14 117.9 . . ?
C16 C15 C14 118.2(7) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C15 C16 C17 119.0(7) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C18 C17 C16 121.5(6) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
N2 C18 C17 118.9(6) . . ?
N2 C18 C19 112.3(5) . . ?
C17 C18 C19 128.8(6) . . ?
C24 C19 C20 118.6(5) . . ?
C24 C19 C18 113.6(5) . . ?
C20 C19 C18 127.7(6) . . ?
C21 C20 C19 120.0(6) . . ?
C21 C20 C25 115.1(6) . . ?
C19 C20 C25 124.9(6) . . ?
C22 C21 C20 121.1(6) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 119.6(6) . . ?
C21 C22 C26 120.1(6) . . ?
C23 C22 C26 120.1(7) . . ?
C22 C23 C24 121.3(6) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C19 C24 C23 119.2(5) . . ?
C19 C24 Ir1 116.3(4) . . ?
C23 C24 Ir1 124.5(5) . . ?
F7 C25 F8 106.2(8) . . ?
F7 C25 F9 105.8(7) . . ?
F8 C25 F9 106.4(8) . . ?
F7 C25 C20 112.1(7) . . ?
F8 C25 C20 112.9(7) . . ?
F9 C25 C20 112.8(8) . . ?
F11 C26 F10 105.4(6) . . ?
F11 C26 F12 105.5(8) . . ?
F10 C26 F12 102.8(7) . . ?
F11 C26 C22 114.1(6) . . ?
F10 C26 C22 115.0(7) . . ?
F12 C26 C22 113.0(6) . . ?
N3 C27 S2 123.3(4) . . ?
N3 C27 S1 124.4(4) . . ?
S2 C27 S1 112.2(3) . . ?
N3 C28 C30 113.6(6) . . ?
N3 C28 C29 111.4(6) . . ?
C30 C28 C29 113.7(6) . . ?
N3 C28 H28 105.8 . . ?
C30 C28 H28 105.8 . . ?
C29 C28 H28 105.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 N3 111.0(6) . . ?
C33 C31 C32 113.9(7) . . ?
N3 C31 C32 110.3(6) . . ?
C33 C31 H31 107.1 . . ?
N3 C31 H31 107.1 . . ?
C32 C31 H31 107.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C1 Ir1 C24 92.4(2) . . ?
C1 Ir1 N2 95.1(2) . . ?
C24 Ir1 N2 79.0(2) . . ?
C1 Ir1 N1 79.5(2) . . ?
C24 Ir1 N1 95.0(2) . . ?
N2 Ir1 N1 171.84(17) . . ?
C1 Ir1 S1 96.11(15) . . ?
C24 Ir1 S1 170.95(17) . . ?
N2 Ir1 S1 97.06(12) . . ?
N1 Ir1 S1 89.68(12) . . ?
C1 Ir1 S2 167.44(15) . . ?
C24 Ir1 S2 100.03(16) . . ?
N2 Ir1 S2 89.30(14) . . ?
N1 Ir1 S2 97.21(15) . . ?
S1 Ir1 S2 71.64(5) . . ?
C7 N1 C11 119.4(6) . . ?
C7 N1 Ir1 117.2(4) . . ?
C11 N1 Ir1 122.9(5) . . ?
C14 N2 C18 118.1(5) . . ?
C14 N2 Ir1 123.3(4) . . ?
C18 N2 Ir1 118.2(4) . . ?
C27 N3 C28 124.0(5) . . ?
C27 N3 C31 119.7(5) . . ?
C28 N3 C31 116.1(4) . . ?
C27 S1 Ir1 88.16(18) . . ?
C27 S2 Ir1 88.0(2) . . ?

_refine_diff_density_max         1.541
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_20170924zyx_TN4Tlgz_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1832370'
loop_
_audit_author_name
_audit_author_address
'Guangzhao Lu'
;Nanjing University
China
;
_audit_update_record             
;
2018-03-26 deposited with the CCDC.	2019-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H24 F12 Ir N5 S2'
_chemical_formula_weight         950.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

_cell_length_a                   17.763(2)
_cell_length_b                   11.7754(14)
_cell_length_c                   17.580(2)
_cell_angle_alpha                90
_cell_angle_beta                 103.941(2)
_cell_angle_gamma                90
_cell_volume                     3568.8(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    3116
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      23.89
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    3.951
_shelx_estimated_absorpt_T_min   0.477
_shelx_estimated_absorpt_T_max   0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5264
_exptl_absorpt_correction_T_max  0.7186
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11771
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.094
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4094
_reflns_number_gt                3427
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0526P)²+12.1567P] 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         4094
_refine_ls_number_parameters     263
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1099
_refine_ls_wR_factor_gt          0.1015
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5628(3) 0.2946(5) 0.3285(3) 0.0285(12) Uani 1 1 d . . . . .
C2 C 0.6234(3) 0.2197(6) 0.3283(3) 0.0335(14) Uani 1 1 d . . . . .
C3 C 0.6390(4) 0.1676(7) 0.4564(4) 0.0438(17) Uani 1 1 d . . . . .
C4 C 0.5789(4) 0.2355(7) 0.4646(3) 0.0446(17) Uani 1 1 d . . . . .
H4 H 0.564313 0.239417 0.513133 0.053 Uiso 1 1 calc R U . . .
C5 C 0.5399(3) 0.2983(6) 0.4009(3) 0.0339(14) Uani 1 1 d . . . . .
C6 C 0.4725(3) 0.3672(6) 0.4043(4) 0.0358(14) Uani 1 1 d . . . . .
C7 C 0.4430(4) 0.3811(7) 0.4697(4) 0.0483(19) Uani 1 1 d . . . . .
H7 H 0.467485 0.344990 0.517564 0.058 Uiso 1 1 calc R U . . .
C8 C 0.3780(4) 0.4472(8) 0.4653(4) 0.054(2) Uani 1 1 d . . . . .
H8 H 0.357381 0.457204 0.509973 0.065 Uiso 1 1 calc R U . . .
C9 C 0.3437(4) 0.4984(7) 0.3953(4) 0.0476(18) Uani 1 1 d . . . . .
H9 H 0.298609 0.543845 0.390742 0.057 Uiso 1 1 calc R U . . .
C10 C 0.3755(4) 0.4830(6) 0.3318(4) 0.0384(15) Uani 1 1 d . . . . .
H10 H 0.351511 0.518664 0.283547 0.046 Uiso 1 1 calc R U . . .
C11 C 0.6549(4) 0.1991(7) 0.2579(4) 0.0491(19) Uani 1 1 d . . . . .
C12 C 0.6839(5) 0.0961(9) 0.5242(5) 0.063(2) Uani 1 1 d . U . . .
C13 C 0.500000 0.6636(8) 0.250000 0.037(2) Uani 1 2 d S TU P . .
N3 N 0.500000 0.7755(9) 0.250000 0.079(3) Uani 1 2 d S TU P . .
C15 C 0.5559(6) 0.8383(9) 0.3107(8) 0.089(3) Uani 1 1 d . U . . .
H15 H 0.573855 0.767248 0.340793 0.107 Uiso 1 1 calc R U . . .
C16 C 0.6307(8) 0.8555(15) 0.2931(9) 0.142(6) Uani 1 1 d . U . . .
H16A H 0.652872 0.781867 0.284445 0.213 Uiso 1 1 calc R U . . .
H16B H 0.665543 0.894203 0.337234 0.213 Uiso 1 1 calc R U . . .
H16C H 0.624200 0.902195 0.245841 0.213 Uiso 1 1 calc R U . . .
C17 C 0.5284(10) 0.8839(17) 0.3727(8) 0.170(8) Uani 1 1 d . U . . .
H17A H 0.568817 0.877773 0.421507 0.256 Uiso 1 1 calc R U . . .
H17B H 0.482306 0.841815 0.377882 0.256 Uiso 1 1 calc R U . . .
H17C H 0.514897 0.963973 0.361937 0.256 Uiso 1 1 calc R U . . .
F1 F 0.5998(3) 0.1797(4) 0.1928(2) 0.0661(13) Uani 1 1 d . U . . .
F2 F 0.6951(3) 0.2880(5) 0.2422(3) 0.0762(15) Uani 1 1 d . U . . .
F3 F 0.7033(3) 0.1109(5) 0.2657(3) 0.0835(18) Uani 1 1 d . U . . .
F4 F 0.6661(13) -0.0051(16) 0.5224(12) 0.133(8) Uani 0.60(2) 1 d . U P A 1
F5 F 0.7599(8) 0.1038(16) 0.5314(8) 0.075(5) Uani 0.60(2) 1 d . U P A 1
F6 F 0.6793(7) 0.1461(17) 0.5940(5) 0.084(5) Uani 0.60(2) 1 d . U P A 1
Ir1 Ir 0.500000 0.41230(3) 0.250000 0.02574(12) Uani 1 2 d S T P . .
N1 N 0.6604(3) 0.1573(5) 0.3901(3) 0.0420(14) Uani 1 1 d . . . . .
N2 N 0.4387(3) 0.4200(4) 0.3356(3) 0.0307(11) Uani 1 1 d . . . . .
S1 S 0.56404(10) 0.57819(15) 0.31707(9) 0.0390(4) Uani 1 1 d . . . . .
F6' F 0.6427(14) 0.061(2) 0.5704(14) 0.092(8) Uani 0.40(2) 1 d . U P A 2
F5' F 0.7527(18) 0.130(3) 0.5533(18) 0.110(10) Uani 0.40(2) 1 d . U P A 2
F4' F 0.6979(12) -0.0151(19) 0.4956(10) 0.075(6) Uani 0.40(2) 1 d . U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.392(8) . ?
C1 C5 1.426(8) . ?
C1 Ir1 2.081(6) . ?
C2 N1 1.345(8) . ?
C2 C11 1.497(9) . ?
C3 N1 1.316(8) . ?
C3 C4 1.369(9) . ?
C3 C12 1.519(10) . ?
C4 C5 1.381(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.460(8) . ?
C6 N2 1.363(8) . ?
C6 C7 1.382(9) . ?
C7 C8 1.379(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.374(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(9) . ?
C9 H9 0.9500 . ?
C10 N2 1.334(8) . ?
C10 H10 0.9500 . ?
C11 F1 1.334(9) . ?
C11 F2 1.332(9) . ?
C11 F3 1.335(8) . ?
C12 F4 1.232(17) . ?
C12 F5' 1.27(3) . ?
C12 F6' 1.288(18) . ?
C12 F5 1.328(18) . ?
C12 F6 1.381(14) . ?
C12 F4' 1.45(2) . ?
C13 N3 1.318(14) . ?
C13 S1 1.746(6) 2_655 ?
C13 S1 1.746(6) . ?
N3 C15 1.470(11) . ?
N3 C15 1.470(11) 2_655 ?
C15 C16 1.450(15) . ?
C15 C17 1.403(16) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
Ir1 N2 2.060(5) . ?
Ir1 N2 2.060(5) 2_655 ?
Ir1 S1 2.4195(17) . ?
Ir1 S1 2.4195(17) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 114.1(5) . . ?
C2 C1 Ir1 135.4(4) . . ?
C5 C1 Ir1 110.4(4) . . ?
N1 C2 C1 124.9(5) . . ?
N1 C2 C11 111.9(5) . . ?
C1 C2 C11 123.2(6) . . ?
N1 C3 C4 123.2(6) . . ?
N1 C3 C12 115.7(6) . . ?
C4 C3 C12 121.1(6) . . ?
C3 C4 C5 118.5(6) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C4 C5 C1 120.8(6) . . ?
C4 C5 C6 121.3(5) . . ?
C1 C5 C6 117.9(5) . . ?
N2 C6 C7 120.6(6) . . ?
N2 C6 C5 114.0(5) . . ?
C7 C6 C5 125.4(6) . . ?
C8 C7 C6 120.1(6) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 118.8(6) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
C8 C9 C10 119.2(6) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 122.5(6) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
F1 C11 F2 106.1(6) . . ?
F1 C11 F3 106.0(6) . . ?
F2 C11 F3 105.5(6) . . ?
F1 C11 C2 113.2(6) . . ?
F2 C11 C2 111.7(6) . . ?
F3 C11 C2 113.6(6) . . ?
F5' C12 F6' 119.0(18) . . ?
F4 C12 F5 108.5(15) . . ?
F4 C12 F6 111.4(13) . . ?
F5 C12 F6 99.3(10) . . ?
F5' C12 F4' 101.1(17) . . ?
F6' C12 F4' 95.5(16) . . ?
F4 C12 C3 115.6(10) . . ?
F5' C12 C3 114.7(16) . . ?
F6' C12 C3 113.8(10) . . ?
F5 C12 C3 111.6(9) . . ?
F6 C12 C3 109.2(9) . . ?
F4' C12 C3 109.3(10) . . ?
N3 C13 S1 125.2(3) . 2_655 ?
N3 C13 S1 125.2(3) . . ?
S1 C13 S1 109.6(5) 2_655 . ?
C13 N3 C15 120.2(6) . . ?
C13 N3 C15 120.2(6) . 2_655 ?
C15 N3 C15 119.6(12) . 2_655 ?
C16 C15 N3 114.1(10) . . ?
C16 C15 C17 128.3(12) . . ?
N3 C15 C17 117.2(10) . . ?
C16 C15 H15 92.1 . . ?
N3 C15 H15 92.1 . . ?
C17 C15 H15 92.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 Ir1 N2 175.0(3) . 2_655 ?
N2 Ir1 C1 102.7(2) . 2_655 ?
N2 Ir1 C1 80.7(2) 2_655 2_655 ?
N2 Ir1 C1 80.7(2) . . ?
N2 Ir1 C1 102.7(2) 2_655 . ?
C1 Ir1 C1 96.5(3) 2_655 . ?
N2 Ir1 S1 82.98(15) . . ?
N2 Ir1 S1 92.93(15) 2_655 . ?
C1 Ir1 S1 167.19(16) 2_655 . ?
C1 Ir1 S1 95.76(17) . . ?
N2 Ir1 S1 92.93(15) . 2_655 ?
N2 Ir1 S1 82.98(14) 2_655 2_655 ?
C1 Ir1 S1 95.76(17) 2_655 2_655 ?
C1 Ir1 S1 167.19(16) . 2_655 ?
S1 Ir1 S1 72.31(8) . 2_655 ?
C3 N1 C2 118.4(6) . . ?
C10 N2 C6 118.9(5) . . ?
C10 N2 Ir1 125.1(4) . . ?
C6 N2 Ir1 115.5(4) . . ?
C13 S1 Ir1 89.0(3) . . ?

_refine_diff_density_max         2.477
_refine_diff_density_min         -2.559
_refine_diff_density_rms         0.158

####################################################################### 
# 
# 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_pbcn_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1832358'
loop_
_audit_author_name
_audit_author_address
'Guangzhao Lu'
;Nanjing University
China
;
_audit_update_record             
;
2018-03-26 deposited with the CCDC.	2019-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H28 F6 Ir N3 S2'
_chemical_formula_weight         812.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

_cell_length_a                   15.7090(7)
_cell_length_b                   19.7575(9)
_cell_length_c                   21.8169(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6771.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3205
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      23.52
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_F_000             3184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    4.124
_shelx_estimated_absorpt_T_min   0.464
_shelx_estimated_absorpt_T_max   0.524
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46788
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.263
_diffrn_reflns_theta_max         25.008
_diffrn_reflns_theta_full        25.008
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5952
_reflns_number_gt                4845
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_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)+(0.0185P)²+10.4164P] 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         5952
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0212
_refine_ls_wR_factor_ref         0.0547
_refine_ls_wR_factor_gt          0.0506
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8334(3) 0.3789(2) 0.72161(16) 0.0538(11) Uani 1 1 d . . . . .
C2 C 0.8526(2) 0.42278(17) 0.66764(14) 0.0357(8) Uani 1 1 d . . . . .
C3 C 0.9216(2) 0.46607(18) 0.67019(16) 0.0430(9) Uani 1 1 d . . . . .
H3 H 0.956333 0.466650 0.704720 0.052 Uiso 1 1 calc R U . . .
C4 C 0.9390(2) 0.50817(18) 0.62180(16) 0.0388(8) Uani 1 1 d . . . . .
H4 H 0.985465 0.537241 0.623446 0.047 Uiso 1 1 calc R U . . .
C5 C 0.88655(19) 0.50731(15) 0.56996(14) 0.0273(7) Uani 1 1 d . . . . .
C6 C 0.81565(19) 0.46377(14) 0.56623(13) 0.0233(6) Uani 1 1 d . . . . .
C7 C 0.8001(2) 0.42157(15) 0.61647(13) 0.0294(7) Uani 1 1 d . . . . .
H7 H 0.753801 0.392231 0.615580 0.035 Uiso 1 1 calc R U . . .
C8 C 0.90107(19) 0.54944(15) 0.51598(14) 0.0255(7) Uani 1 1 d . . . . .
C9 C 0.9663(2) 0.59622(17) 0.50874(17) 0.0377(8) Uani 1 1 d . . . . .
H9 H 1.005230 0.602988 0.540271 0.045 Uiso 1 1 calc R U . . .
C10 C 0.9737(2) 0.63242(17) 0.45553(18) 0.0429(9) Uani 1 1 d . . . . .
H10 H 1.017268 0.663846 0.450851 0.052 Uiso 1 1 calc R U . . .
C11 C 0.9159(2) 0.62188(17) 0.40888(17) 0.0385(8) Uani 1 1 d . . . . .
H11 H 0.919993 0.645830 0.372302 0.046 Uiso 1 1 calc R U . . .
C12 C 0.8522(2) 0.57528(16) 0.41758(15) 0.0321(7) Uani 1 1 d . . . . .
H12 H 0.813096 0.568222 0.386202 0.038 Uiso 1 1 calc R U . . .
C13 C 0.6513(2) 0.72271(17) 0.57539(17) 0.0404(9) Uani 1 1 d . . . . .
C14 C 0.6307(2) 0.64982(16) 0.56746(14) 0.0299(7) Uani 1 1 d . . . . .
C15 C 0.5554(2) 0.62333(18) 0.59068(15) 0.0358(8) Uani 1 1 d . . . . .
H15 H 0.516363 0.651103 0.610547 0.043 Uiso 1 1 calc R U . . .
C16 C 0.5396(2) 0.55514(19) 0.58373(15) 0.0354(8) Uani 1 1 d . . . . .
H16 H 0.489486 0.536737 0.599198 0.043 Uiso 1 1 calc R U . . .
C17 C 0.59778(19) 0.51351(17) 0.55377(14) 0.0283(7) Uani 1 1 d . . . . .
C18 C 0.67408(19) 0.53985(15) 0.52836(13) 0.0227(6) Uani 1 1 d . . . . .
C19 C 0.6884(2) 0.60887(15) 0.53644(13) 0.0268(7) Uani 1 1 d . . . . .
H19 H 0.737817 0.628054 0.520666 0.032 Uiso 1 1 calc R U . . .
C20 C 0.58644(19) 0.44060(17) 0.54617(14) 0.0294(7) Uani 1 1 d . . . . .
C21 C 0.5178(2) 0.4029(2) 0.56781(17) 0.0438(9) Uani 1 1 d . . . . .
H21 H 0.473424 0.424641 0.588097 0.053 Uiso 1 1 calc R U . . .
C22 C 0.5148(3) 0.3340(2) 0.55950(19) 0.0522(11) Uani 1 1 d . . . . .
H22 H 0.468897 0.308880 0.573824 0.063 Uiso 1 1 calc R U . . .
C23 C 0.5812(3) 0.3032(2) 0.52957(18) 0.0483(10) Uani 1 1 d . . . . .
H23 H 0.581026 0.256581 0.523764 0.058 Uiso 1 1 calc R U . . .
C24 C 0.6482(2) 0.34178(18) 0.50813(15) 0.0382(8) Uani 1 1 d . . . . .
H24 H 0.692489 0.320432 0.487456 0.046 Uiso 1 1 calc R U . . .
C25 C 0.75525(18) 0.40384(16) 0.36624(14) 0.0263(7) Uani 1 1 d . . . . .
C26 C 0.6936(2) 0.39303(19) 0.26408(15) 0.0415(9) Uani 1 1 d . . . . .
H26 H 0.666509 0.434878 0.278296 0.050 Uiso 1 1 calc R U . . .
C27 C 0.7399(3) 0.4100(2) 0.20523(18) 0.0591(12) Uani 1 1 d . . . . .
H27A H 0.785838 0.440548 0.213912 0.089 Uiso 1 1 calc R U . . .
H27B H 0.701055 0.430892 0.177032 0.089 Uiso 1 1 calc R U . . .
H27C H 0.762181 0.369231 0.187420 0.089 Uiso 1 1 calc R U . . .
C28 C 0.6233(2) 0.3415(2) 0.25553(18) 0.0568(11) Uani 1 1 d . . . . .
H28A H 0.647104 0.300074 0.240174 0.085 Uiso 1 1 calc R U . . .
H28B H 0.582315 0.358597 0.226826 0.085 Uiso 1 1 calc R U . . .
H28C H 0.596041 0.333141 0.294162 0.085 Uiso 1 1 calc R U . . .
C29 C 0.8047(2) 0.30924(19) 0.30002(16) 0.0430(9) Uani 1 1 d . . . . .
H29 H 0.787591 0.294646 0.258899 0.052 Uiso 1 1 calc R U . . .
C30 C 0.7839(3) 0.2505(2) 0.34213(19) 0.0552(11) Uani 1 1 d . . . . .
H30A H 0.806083 0.259513 0.382315 0.083 Uiso 1 1 calc R U . . .
H30B H 0.809156 0.209862 0.326310 0.083 Uiso 1 1 calc R U . . .
H30C H 0.723270 0.244955 0.344447 0.083 Uiso 1 1 calc R U . . .
C31 C 0.8985(3) 0.3246(2) 0.2957(2) 0.0683(14) Uani 1 1 d . . . . .
H31A H 0.907227 0.362040 0.268453 0.102 Uiso 1 1 calc R U . . .
H31B H 0.928032 0.285560 0.280358 0.102 Uiso 1 1 calc R U . . .
H31C H 0.919929 0.335821 0.335653 0.102 Uiso 1 1 calc R U . . .
F1 F 0.77489(19) 0.33133(14) 0.71110(11) 0.0710(8) Uani 1 1 d . . . . .
F2 F 0.9016(2) 0.34453(14) 0.74107(13) 0.0861(9) Uani 1 1 d . . . . .
F3 F 0.8060(3) 0.41374(14) 0.76956(10) 0.1023(12) Uani 1 1 d . . . . .
F4 F 0.60072(16) 0.75456(10) 0.61532(10) 0.0560(6) Uani 1 1 d . . . . .
F5 F 0.73121(16) 0.73327(11) 0.59523(14) 0.0656(8) Uani 1 1 d . . . . .
F6 F 0.64477(17) 0.75790(11) 0.52258(10) 0.0555(6) Uani 1 1 d . . . . .
Ir1 Ir 0.74921(2) 0.47093(2) 0.48751(2) 0.01976(5) Uani 1 1 d . . . . .
N1 N 0.84398(16) 0.53933(12) 0.46980(11) 0.0235(5) Uani 1 1 d . . . . .
N2 N 0.65153(16) 0.40947(13) 0.51623(11) 0.0275(6) Uani 1 1 d . . . . .
N3 N 0.75308(16) 0.37096(14) 0.31341(12) 0.0310(6) Uani 1 1 d . . . . .
S1 S 0.82278(5) 0.38538(4) 0.42621(4) 0.029 Uani 1 1 d . . . . .
S2 S 0.68812(5) 0.47075(4) 0.38393(3) 0.027 Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 F3 1.324(4) . ?
C1 F1 1.335(5) . ?
C1 F2 1.338(5) . ?
C1 C2 1.493(5) . ?
C2 C3 1.382(5) . ?
C2 C7 1.389(4) . ?
C3 C4 1.371(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.399(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.410(4) . ?
C5 C8 1.460(4) . ?
C6 C7 1.399(4) . ?
C6 Ir1 2.015(3) . ?
C7 H7 0.9300 . ?
C8 N1 1.363(4) . ?
C8 C9 1.389(5) . ?
C9 C10 1.368(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.373(4) . ?
C11 H11 0.9300 . ?
C12 N1 1.349(4) . ?
C12 H12 0.9300 . ?
C13 F4 1.337(4) . ?
C13 F5 1.344(4) . ?
C13 F6 1.350(4) . ?
C13 C14 1.486(5) . ?
C14 C19 1.391(4) . ?
C14 C15 1.390(5) . ?
C15 C16 1.378(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.393(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.419(4) . ?
C17 C20 1.461(5) . ?
C18 C19 1.393(4) . ?
C18 Ir1 2.010(3) . ?
C19 H19 0.9300 . ?
C20 N2 1.360(4) . ?
C20 C21 1.393(4) . ?
C21 C22 1.374(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.373(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(5) . ?
C23 H23 0.9300 . ?
C24 N2 1.350(4) . ?
C24 H24 0.9300 . ?
C25 N3 1.323(4) . ?
C25 S1 1.723(3) . ?
C25 S2 1.735(3) . ?
C26 N3 1.491(4) . ?
C26 C27 1.513(5) . ?
C26 C28 1.513(5) . ?
C26 H26 0.9800 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 N3 1.493(4) . ?
C29 C31 1.507(5) . ?
C29 C30 1.516(6) . ?
C29 H29 0.9800 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
Ir1 N1 2.047(2) . ?
Ir1 N2 2.055(3) . ?
Ir1 S1 2.4456(8) . ?
Ir1 S2 2.4552(7) . ?

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
F3 C1 F1 106.2(4) . . ?
F3 C1 F2 105.9(3) . . ?
F1 C1 F2 104.4(3) . . ?
F3 C1 C2 112.8(3) . . ?
F1 C1 C2 114.4(3) . . ?
F2 C1 C2 112.5(4) . . ?
C3 C2 C7 120.6(3) . . ?
C3 C2 C1 119.1(3) . . ?
C7 C2 C1 120.3(3) . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 C8 123.6(3) . . ?
C6 C5 C8 115.1(3) . . ?
C7 C6 C5 117.2(3) . . ?
C7 C6 Ir1 128.3(2) . . ?
C5 C6 Ir1 114.6(2) . . ?
C2 C7 C6 121.1(3) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
N1 C8 C9 119.9(3) . . ?
N1 C8 C5 114.2(3) . . ?
C9 C8 C5 125.9(3) . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.4(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 118.6(3) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
N1 C12 C11 122.6(3) . . ?
N1 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
F4 C13 F5 105.8(3) . . ?
F4 C13 F6 105.6(3) . . ?
F5 C13 F6 105.4(3) . . ?
F4 C13 C14 113.7(3) . . ?
F5 C13 C14 113.0(3) . . ?
F6 C13 C14 112.5(3) . . ?
C19 C14 C15 120.9(3) . . ?
C19 C14 C13 118.6(3) . . ?
C15 C14 C13 120.5(3) . . ?
C16 C15 C14 118.8(3) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 120.7(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 121.4(3) . . ?
C16 C17 C20 123.7(3) . . ?
C18 C17 C20 114.8(3) . . ?
C19 C18 C17 116.5(3) . . ?
C19 C18 Ir1 128.6(2) . . ?
C17 C18 Ir1 114.9(2) . . ?
C14 C19 C18 121.7(3) . . ?
C14 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
N2 C20 C21 120.2(3) . . ?
N2 C20 C17 114.1(3) . . ?
C21 C20 C17 125.6(3) . . ?
C22 C21 C20 120.7(4) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C23 C22 C21 118.5(3) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C22 C23 C24 119.7(4) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
N2 C24 C23 122.1(4) . . ?
N2 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
N3 C25 S1 125.0(2) . . ?
N3 C25 S2 123.5(2) . . ?
S1 C25 S2 111.50(18) . . ?
N3 C26 C27 112.1(3) . . ?
N3 C26 C28 110.5(3) . . ?
C27 C26 C28 113.3(3) . . ?
N3 C26 H26 106.9 . . ?
C27 C26 H26 106.9 . . ?
C28 C26 H26 106.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C31 112.3(3) . . ?
N3 C29 C30 112.9(3) . . ?
C31 C29 C30 113.7(4) . . ?
N3 C29 H29 105.7 . . ?
C31 C29 H29 105.7 . . ?
C30 C29 H29 105.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C18 Ir1 C6 88.50(11) . . ?
C18 Ir1 N1 93.63(11) . . ?
C6 Ir1 N1 80.24(11) . . ?
C18 Ir1 N2 80.02(11) . . ?
C6 Ir1 N2 94.90(11) . . ?
N1 Ir1 N2 172.16(10) . . ?
C18 Ir1 S1 171.11(8) . . ?
C6 Ir1 S1 99.95(8) . . ?
N1 Ir1 S1 90.54(7) . . ?
N2 Ir1 S1 96.39(8) . . ?
C18 Ir1 S2 100.34(8) . . ?
C6 Ir1 S2 170.76(8) . . ?
N1 Ir1 S2 96.40(7) . . ?
N2 Ir1 S2 89.31(7) . . ?
S1 Ir1 S2 71.36(3) . . ?
C12 N1 C8 119.0(3) . . ?
C12 N1 Ir1 125.2(2) . . ?
C8 N1 Ir1 115.8(2) . . ?
C24 N2 C20 118.8(3) . . ?
C24 N2 Ir1 125.0(2) . . ?
C20 N2 Ir1 116.1(2) . . ?
C25 N3 C26 120.1(3) . . ?
C25 N3 C29 123.9(3) . . ?
C26 N3 C29 116.0(3) . . ?
C25 S1 Ir1 88.74(11) . . ?
C25 S2 Ir1 88.18(11) . . ?

_refine_diff_density_max         0.626
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.076



