# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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_11_a
_database_code_depnum_ccdc_archive 'CCDC 1832335'
loop_
_audit_author_name
_audit_author_address
'Guangzhao Lu'
;Nanjing University
China
;
_audit_update_record             
;
2018-03-26 deposited with the CCDC.	2019-03-19 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            'C39 H32 F6 Ir N3 O0 S2'
_chemical_formula_weight         912.99

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      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                   26.026(4)
_cell_length_b                   12.9400(14)
_cell_length_c                   22.386(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.214(4)
_cell_angle_gamma                90
_cell_volume                     7479.4(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5243
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      23.90
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_F_000             3600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    3.744
_shelx_estimated_absorpt_T_min   0.431
_shelx_estimated_absorpt_T_max   0.493
_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            20676
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.577
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_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             6595
_reflns_number_gt                4520
_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)+(0.0710P)²+38.5475P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6595
_refine_ls_number_parameters     547
_refine_ls_number_restraints     330
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0466
_refine_ls_wR_factor_ref         0.1376
_refine_ls_wR_factor_gt          0.1200
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.002
_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 0.5443(5) 0.1902(10) 0.6411(6) 0.095 Uani 1 1 d . U . . .
C2 C 0.5833(4) 0.2697(7) 0.6679(4) 0.066(2) Uani 1 1 d . U . . .
C3 C 0.5918(4) 0.2882(7) 0.7277(4) 0.070(2) Uani 1 1 d . U . . .
H3A H 0.573133 0.251147 0.753243 0.084 Uiso 1 1 calc R U . . .
C4 C 0.6275(4) 0.3604(7) 0.7519(4) 0.068(2) Uani 1 1 d . U . . .
H4A H 0.632255 0.372461 0.793184 0.081 Uiso 1 1 calc R U . . .
C5 C 0.6564(3) 0.4155(6) 0.7139(3) 0.0497(19) Uani 1 1 d . U . . .
C6 C 0.6088(3) 0.3286(6) 0.6281(4) 0.057(2) Uani 1 1 d . U . . .
H6A H 0.601607 0.317926 0.586819 0.068 Uiso 1 1 calc R U . . .
C7 C 0.6448(3) 0.4030(6) 0.6503(3) 0.0473(18) Uani 1 1 d . U . . .
C8 C 0.6946(3) 0.4956(5) 0.7333(4) 0.0480(18) Uani 1 1 d . U . . .
C9 C 0.7213(3) 0.5138(6) 0.7930(4) 0.055(2) Uani 1 1 d . U . . .
C10 C 0.7220(4) 0.4386(8) 0.8395(4) 0.071(3) Uani 1 1 d . U . . .
H10A H 0.705109 0.375573 0.832684 0.085 Uiso 1 1 calc R U . . .
C11 C 0.7483(5) 0.4624(10) 0.8945(6) 0.101(4) Uani 1 1 d . U . . .
H11A H 0.748840 0.413434 0.925012 0.121 Uiso 1 1 calc R U . . .
C12 C 0.7736(5) 0.5523(9) 0.9074(6) 0.097(3) Uani 1 1 d . U . . .
H12A H 0.789470 0.565125 0.946252 0.117 Uiso 1 1 calc R U . . .
C13 C 0.7757(4) 0.6246(8) 0.8632(5) 0.083(3) Uani 1 1 d . U . . .
H13A H 0.793063 0.686712 0.871447 0.100 Uiso 1 1 calc R U . . .
C14 C 0.7505(4) 0.6028(7) 0.8037(4) 0.065(2) Uani 1 1 d . U . . .
C15 C 0.7540(4) 0.6708(8) 0.7554(4) 0.074(3) Uani 1 1 d . U . . .
H15A H 0.770064 0.734650 0.762356 0.089 Uiso 1 1 calc R U . . .
C16 C 0.7342(3) 0.6439(6) 0.6989(4) 0.062(2) Uani 1 1 d . U . . .
H16A H 0.740198 0.686461 0.667036 0.075 Uiso 1 1 calc R U . . .
C17 C 0.5424(5) 0.7990(10) 0.6580(6) 0.092(3) Uani 1 1 d . U . . .
C18 C 0.5556(4) 0.7143(7) 0.6151(4) 0.065(2) Uani 1 1 d . U . . .
C19 C 0.5233(4) 0.6924(7) 0.5647(4) 0.075(3) Uani 1 1 d . U . . .
H19A H 0.491452 0.725794 0.557762 0.090 Uiso 1 1 calc R U . . .
C20 C 0.5367(4) 0.6211(6) 0.5233(4) 0.063(2) Uani 1 1 d . U . . .
H20A H 0.513723 0.605983 0.489124 0.076 Uiso 1 1 calc R U . . .
C21 C 0.5854(3) 0.5711(6) 0.5329(3) 0.0494(19) Uani 1 1 d . U . . .
C22 C 0.6178(3) 0.5886(5) 0.5886(3) 0.0418(17) Uani 1 1 d . U . . .
C23 C 0.6011(3) 0.6625(6) 0.6279(4) 0.054(2) Uani 1 1 d . U . . .
H23A H 0.621940 0.676448 0.663886 0.065 Uiso 1 1 calc R U . . .
C24 C 0.6067(3) 0.4989(5) 0.4916(4) 0.0461(17) Uani 1 1 d . U . . .
C25 C 0.5893(3) 0.4761(6) 0.4299(4) 0.055(2) Uani 1 1 d . U . . .
C26 C 0.5506(4) 0.5342(8) 0.3945(4) 0.071(3) Uani 1 1 d . U . . .
H26A H 0.534881 0.589316 0.411657 0.086 Uiso 1 1 calc R U . . .
C27 C 0.5362(5) 0.5101(8) 0.3352(6) 0.094(4) Uani 1 1 d . U . . .
H27A H 0.509894 0.547405 0.312892 0.113 Uiso 1 1 calc R U . . .
C28 C 0.5604(5) 0.4311(9) 0.3082(6) 0.104(4) Uani 1 1 d . U . . .
H28A H 0.550364 0.416455 0.267725 0.125 Uiso 1 1 calc R U . . .
C29 C 0.5977(4) 0.3756(9) 0.3389(5) 0.088(3) Uani 1 1 d . U . . .
H29A H 0.613006 0.321724 0.320183 0.106 Uiso 1 1 calc R U . . .
C30 C 0.6144(4) 0.3988(7) 0.4014(4) 0.064(2) Uani 1 1 d . U . . .
C31 C 0.6557(4) 0.3442(7) 0.4326(4) 0.075(3) Uani 1 1 d . U . . .
H31A H 0.670958 0.289255 0.414702 0.089 Uiso 1 1 calc R U . . .
C32 C 0.6729(4) 0.3737(7) 0.4899(4) 0.063(2) Uani 1 1 d . U . . .
H32A H 0.701309 0.339463 0.510338 0.076 Uiso 1 1 calc R U . . .
C33 C 0.7895(3) 0.5314(6) 0.5763(3) 0.0467(18) Uani 1 1 d . U . . .
C34 C 0.8656(9) 0.6377(14) 0.5590(10) 0.058(6) Uani 0.54(3) 1 d . U P A 1
H34A H 0.902637 0.621709 0.566082 0.069 Uiso 0.54(3) 1 calc R U P A 1
C35 C 0.8510(12) 0.6588(16) 0.4887(10) 0.081(7) Uani 0.54(3) 1 d . U P A 1
H35A H 0.868740 0.719629 0.477585 0.121 Uiso 0.54(3) 1 calc R U P A 1
H35B H 0.861264 0.600706 0.466282 0.121 Uiso 0.54(3) 1 calc R U P A 1
H35C H 0.814307 0.668927 0.479814 0.121 Uiso 0.54(3) 1 calc R U P A 1
C36 C 0.8560(10) 0.7317(19) 0.5978(12) 0.077(7) Uani 0.54(3) 1 d . U P A 1
H36A H 0.875773 0.789317 0.586128 0.116 Uiso 0.54(3) 1 calc R U P A 1
H36B H 0.819871 0.748795 0.592044 0.116 Uiso 0.54(3) 1 calc R U P A 1
H36C H 0.866528 0.715788 0.639403 0.116 Uiso 0.54(3) 1 calc R U P A 1
C37 C 0.8799(6) 0.4767(11) 0.5970(7) 0.111(4) Uani 1 1 d . U . . .
H37A H 0.858887 0.419248 0.600713 0.133 Uiso 1 1 d R U . B .
C38 C 0.9139(11) 0.435(2) 0.5513(12) 0.108(9) Uani 0.5 1 d . U P B 1
H38A H 0.893905 0.431357 0.512295 0.162 Uiso 0.5 1 calc R U P B 1
H38B H 0.942832 0.480545 0.549621 0.162 Uiso 0.5 1 calc R U P B 1
H38C H 0.926202 0.367452 0.563399 0.162 Uiso 0.5 1 calc R U P B 1
C39 C 0.9001(7) 0.4904(10) 0.6594(8) 0.148(7) Uani 1 1 d . U . . .
H39A H 0.885032 0.550987 0.674790 0.222 Uiso 1 1 calc R U . . .
H39B H 0.891703 0.431051 0.681970 0.222 Uiso 1 1 calc R U . . .
H39C H 0.937044 0.498307 0.662940 0.222 Uiso 1 1 calc R U . . .
C34' C 0.8468(10) 0.6585(15) 0.5364(11) 0.050(6) Uani 0.46(3) 1 d . U P A 2
H34B H 0.812681 0.678630 0.516203 0.059 Uiso 0.46(3) 1 calc R U P A 2
C35' C 0.8800(15) 0.645(2) 0.4897(12) 0.095(9) Uani 0.46(3) 1 d . U P A 2
H35D H 0.866841 0.590100 0.463306 0.143 Uiso 0.46(3) 1 calc R U P A 2
H35E H 0.880852 0.707942 0.467076 0.143 Uiso 0.46(3) 1 calc R U P A 2
H35F H 0.914445 0.628199 0.507731 0.143 Uiso 0.46(3) 1 calc R U P A 2
C36' C 0.8631(13) 0.739(3) 0.5783(16) 0.094(10) Uani 0.46(3) 1 d . U P A 2
H36D H 0.839419 0.743432 0.607854 0.140 Uiso 0.46(3) 1 calc R U P A 2
H36E H 0.897192 0.723763 0.597999 0.140 Uiso 0.46(3) 1 calc R U P A 2
H36F H 0.863599 0.803505 0.557343 0.140 Uiso 0.46(3) 1 calc R U P A 2
C38' C 0.8900(11) 0.401(2) 0.5555(12) 0.098(8) Uani 0.5 1 d . U P B 2
H38D H 0.869877 0.414562 0.517411 0.147 Uiso 0.5 1 calc R U P B 2
H38E H 0.926129 0.401517 0.550877 0.147 Uiso 0.5 1 calc R U P B 2
H38F H 0.880788 0.334260 0.569907 0.147 Uiso 0.5 1 calc R U P B 2
F1 F 0.5425(7) 0.1737(14) 0.5846(8) 0.125(6) Uani 0.489(16) 1 d . U P C 1
F2 F 0.4959(6) 0.2250(12) 0.6480(8) 0.116(6) Uani 0.489(16) 1 d . U P C 1
F3 F 0.5472(6) 0.1042(12) 0.6747(7) 0.107(6) Uani 0.489(16) 1 d . U P C 1
F4 F 0.4953(5) 0.7832(11) 0.6753(6) 0.106(5) Uani 0.559(17) 1 d . U P D 1
F5 F 0.5362(5) 0.8884(9) 0.6284(5) 0.093(5) Uani 0.559(17) 1 d . U P D 1
F6 F 0.5769(6) 0.8125(11) 0.7054(6) 0.115(5) Uani 0.559(17) 1 d . U P D 1
F1' F 0.5682(6) 0.1117(12) 0.6197(7) 0.121(6) Uani 0.511(16) 1 d . U P C 2
F2' F 0.5121(6) 0.2196(12) 0.5935(7) 0.113(6) Uani 0.511(16) 1 d . U P C 2
F3' F 0.5160(8) 0.1534(15) 0.6830(9) 0.147(7) Uani 0.511(16) 1 d . U P C 2
F4' F 0.4953(12) 0.831(2) 0.6480(13) 0.184(11) Uani 0.441(17) 1 d . U P D 2
F5' F 0.5754(9) 0.8752(14) 0.6573(9) 0.126(8) Uani 0.441(17) 1 d . U P D 2
F6' F 0.5498(6) 0.7699(12) 0.7146(7) 0.091(6) Uani 0.441(17) 1 d . U P D 2
Ir1 Ir 0.68181(2) 0.50327(2) 0.60180(2) 0.04195(13) Uani 1 1 d . . . . .
N1 N 0.7055(2) 0.5558(4) 0.6872(3) 0.0458(15) Uani 1 1 d . . . . .
N2 N 0.6504(2) 0.4516(5) 0.5190(3) 0.0471(15) Uani 1 1 d . . . . .
N3 N 0.8387(3) 0.5488(6) 0.5721(3) 0.0645(19) Uani 1 1 d . . . . .
S1 S 0.73998(8) 0.61557(15) 0.55367(9) 0.0504(5) Uani 1 1 d . . . . .
S2 S 0.76688(8) 0.41893(15) 0.60728(10) 0.0555(5) 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 F1 1.279(19) . ?
C1 F3 1.340(18) . ?
C1 F2' 1.327(18) . ?
C1 F1' 1.312(18) . ?
C1 F3' 1.35(2) . ?
C1 F2 1.364(19) . ?
C1 C2 1.513(15) . ?
C2 C3 1.349(12) . ?
C2 C6 1.401(11) . ?
C3 C4 1.379(12) . ?
C3 H3A 0.9300 . ?
C4 C5 1.400(11) . ?
C4 H4A 0.9300 . ?
C5 C7 1.427(10) . ?
C5 C8 1.463(10) . ?
C6 C7 1.391(11) . ?
C6 H6A 0.9300 . ?
C7 Ir1 2.014(7) . ?
C8 N1 1.352(9) . ?
C8 C9 1.447(12) . ?
C9 C14 1.384(11) . ?
C9 C10 1.423(12) . ?
C10 C11 1.367(14) . ?
C10 H10A 0.9300 . ?
C11 C12 1.350(17) . ?
C11 H11A 0.9300 . ?
C12 C13 1.368(14) . ?
C12 H12A 0.9300 . ?
C13 C14 1.435(13) . ?
C13 H13A 0.9300 . ?
C14 C15 1.407(12) . ?
C15 C16 1.349(12) . ?
C15 H15A 0.9300 . ?
C16 N1 1.371(10) . ?
C16 H16A 0.9300 . ?
C17 F5 1.333(16) . ?
C17 F6' 1.313(18) . ?
C17 F6 1.313(18) . ?
C17 F4 1.346(18) . ?
C17 F5' 1.31(2) . ?
C17 F4' 1.29(3) . ?
C17 C18 1.525(14) . ?
C18 C19 1.349(12) . ?
C18 C23 1.361(12) . ?
C19 C20 1.385(12) . ?
C19 H19A 0.9300 . ?
C20 C21 1.416(11) . ?
C20 H20A 0.9300 . ?
C21 C22 1.433(10) . ?
C21 C24 1.470(10) . ?
C22 C23 1.403(10) . ?
C22 Ir1 1.991(7) . ?
C23 H23A 0.9300 . ?
C24 N2 1.368(10) . ?
C24 C25 1.429(11) . ?
C25 C30 1.393(11) . ?
C25 C26 1.416(13) . ?
C26 C27 1.369(15) . ?
C26 H26A 0.9300 . ?
C27 C28 1.378(16) . ?
C27 H27A 0.9300 . ?
C28 C29 1.328(15) . ?
C28 H28A 0.9300 . ?
C29 C30 1.442(13) . ?
C29 H29A 0.9300 . ?
C30 C31 1.398(12) . ?
C31 C32 1.359(12) . ?
C31 H31A 0.9300 . ?
C32 N2 1.372(10) . ?
C32 H32A 0.9300 . ?
C33 N3 1.315(10) . ?
C33 S1 1.714(8) . ?
C33 S2 1.746(8) . ?
C34 N3 1.396(17) . ?
C34 C36 1.53(3) . ?
C34 C35 1.60(3) . ?
C34 H34A 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38' 1.40(3) . ?
C37 C39 1.44(2) . ?
C37 N3 1.477(16) . ?
C37 C38 1.53(3) . ?
C37 H37A 0.9335 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C34' C35' 1.45(4) . ?
C34' C36' 1.43(3) . ?
C34' N3 1.66(2) . ?
C34' H34B 0.9800 . ?
C35' H35D 0.9600 . ?
C35' H35E 0.9600 . ?
C35' H35F 0.9600 . ?
C36' H36D 0.9600 . ?
C36' H36E 0.9600 . ?
C36' H36F 0.9600 . ?
C38' H38D 0.9600 . ?
C38' H38E 0.9600 . ?
C38' H38F 0.9600 . ?
Ir1 N2 2.042(6) . ?
Ir1 N1 2.049(6) . ?
Ir1 S1 2.4442(19) . ?
Ir1 S2 2.458(2) . ?

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
F1 C1 F3 114.2(14) . . ?
F2' C1 F1' 102.0(13) . . ?
F2' C1 F3' 108.3(15) . . ?
F1' C1 F3' 107.8(14) . . ?
F1 C1 F2 104.3(14) . . ?
F3 C1 F2 101.4(13) . . ?
F1 C1 C2 116.4(13) . . ?
F3 C1 C2 110.8(12) . . ?
F2' C1 C2 116.6(12) . . ?
F1' C1 C2 110.3(12) . . ?
F3' C1 C2 111.2(13) . . ?
F2 C1 C2 108.2(12) . . ?
C3 C2 C6 120.1(9) . . ?
C3 C2 C1 122.1(9) . . ?
C6 C2 C1 117.7(9) . . ?
C2 C3 C4 122.0(9) . . ?
C2 C3 H3A 119.0 . . ?
C4 C3 H3A 119.0 . . ?
C3 C4 C5 119.5(9) . . ?
C3 C4 H4A 120.3 . . ?
C5 C4 H4A 120.3 . . ?
C4 C5 C7 119.0(7) . . ?
C4 C5 C8 125.2(8) . . ?
C7 C5 C8 115.4(7) . . ?
C7 C6 C2 120.1(8) . . ?
C7 C6 H6A 120.0 . . ?
C2 C6 H6A 120.0 . . ?
C5 C7 C6 119.0(7) . . ?
C5 C7 Ir1 114.1(5) . . ?
C6 C7 Ir1 126.9(6) . . ?
N1 C8 C9 119.3(7) . . ?
N1 C8 C5 112.4(7) . . ?
C9 C8 C5 128.3(7) . . ?
C14 C9 C10 119.1(9) . . ?
C14 C9 C8 119.1(8) . . ?
C10 C9 C8 121.6(8) . . ?
C11 C10 C9 117.6(10) . . ?
C11 C10 H10A 121.2 . . ?
C9 C10 H10A 121.2 . . ?
C12 C11 C10 124.2(12) . . ?
C12 C11 H11A 117.9 . . ?
C10 C11 H11A 117.9 . . ?
C11 C12 C13 119.8(12) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
C12 C13 C14 118.8(11) . . ?
C12 C13 H13A 120.6 . . ?
C14 C13 H13A 120.6 . . ?
C9 C14 C15 118.3(9) . . ?
C9 C14 C13 120.0(9) . . ?
C15 C14 C13 121.6(9) . . ?
C16 C15 C14 120.3(9) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
N1 C16 C15 122.0(8) . . ?
N1 C16 H16A 119.0 . . ?
C15 C16 H16A 119.0 . . ?
F5 C17 F6 108.3(12) . . ?
F5 C17 F4 102.5(12) . . ?
F6 C17 F4 110.0(13) . . ?
F6' C17 F5' 102.2(14) . . ?
F6' C17 F4' 106.3(17) . . ?
F5' C17 F4' 111.6(18) . . ?
F5 C17 C18 109.5(10) . . ?
F6' C17 C18 112.6(11) . . ?
F6 C17 C18 114.8(11) . . ?
F4 C17 C18 110.9(11) . . ?
F5' C17 C18 109.5(12) . . ?
F4' C17 C18 114.0(16) . . ?
C19 C18 C23 120.5(9) . . ?
C19 C18 C17 120.8(9) . . ?
C23 C18 C17 118.7(9) . . ?
C18 C19 C20 121.1(10) . . ?
C18 C19 H19A 119.4 . . ?
C20 C19 H19A 119.4 . . ?
C19 C20 C21 119.9(9) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C22 C21 C20 118.5(7) . . ?
C22 C21 C24 115.0(7) . . ?
C20 C21 C24 126.5(7) . . ?
C23 C22 C21 117.4(7) . . ?
C23 C22 Ir1 127.1(6) . . ?
C21 C22 Ir1 115.5(5) . . ?
C18 C23 C22 122.2(8) . . ?
C18 C23 H23A 118.9 . . ?
C22 C23 H23A 118.9 . . ?
N2 C24 C25 119.2(7) . . ?
N2 C24 C21 111.0(7) . . ?
C25 C24 C21 129.8(7) . . ?
C30 C25 C26 117.7(8) . . ?
C30 C25 C24 118.7(8) . . ?
C26 C25 C24 123.3(8) . . ?
C27 C26 C25 120.8(10) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C28 C27 C26 120.6(12) . . ?
C28 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C29 C28 C27 121.2(13) . . ?
C29 C28 H28A 119.4 . . ?
C27 C28 H28A 119.4 . . ?
C28 C29 C30 120.1(11) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C25 C30 C31 120.6(9) . . ?
C25 C30 C29 119.4(9) . . ?
C31 C30 C29 120.0(9) . . ?
C32 C31 C30 118.2(9) . . ?
C32 C31 H31A 120.9 . . ?
C30 C31 H31A 120.9 . . ?
C31 C32 N2 122.9(9) . . ?
C31 C32 H32A 118.5 . . ?
N2 C32 H32A 118.5 . . ?
N3 C33 S1 124.9(6) . . ?
N3 C33 S2 123.4(6) . . ?
S1 C33 S2 111.6(4) . . ?
N3 C34 C36 114.5(15) . . ?
N3 C34 C35 106.6(17) . . ?
C36 C34 C35 113(2) . . ?
N3 C34 H34A 107.6 . . ?
C36 C34 H34A 107.6 . . ?
C35 C34 H34A 107.6 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38' C37 C39 130.8(17) . . ?
C38' C37 N3 112.4(16) . . ?
C39 C37 N3 116.6(12) . . ?
C39 C37 C38 121.3(17) . . ?
N3 C37 C38 115.1(15) . . ?
C38' C37 H37A 70.2 . . ?
C39 C37 H37A 99.0 . . ?
N3 C37 H37A 97.5 . . ?
C38 C37 H37A 100.0 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35' C34' C36' 114(3) . . ?
C35' C34' N3 111.6(18) . . ?
C36' C34' N3 110.7(19) . . ?
C35' C34' H34B 106.7 . . ?
C36' C34' H34B 106.7 . . ?
N3 C34' H34B 106.7 . . ?
C34' C35' H35D 109.5 . . ?
C34' C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
C34' C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 109.5 . . ?
C34' C36' H36D 109.5 . . ?
C34' C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C34' C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
C37 C38' H37A 39.1 . . ?
C37 C38' H38D 109.5 . . ?
H37A C38' H38D 108.2 . . ?
C37 C38' H38E 109.5 . . ?
H37A C38' H38E 138.1 . . ?
H38D C38' H38E 109.5 . . ?
C37 C38' H38F 109.5 . . ?
H37A C38' H38F 73.7 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C22 Ir1 C7 89.4(3) . . ?
C22 Ir1 N2 79.3(3) . . ?
C7 Ir1 N2 96.5(3) . . ?
C22 Ir1 N1 95.8(3) . . ?
C7 Ir1 N1 79.6(3) . . ?
N2 Ir1 N1 173.9(2) . . ?
C22 Ir1 S1 99.1(2) . . ?
C7 Ir1 S1 170.3(2) . . ?
N2 Ir1 S1 89.67(17) . . ?
N1 Ir1 S1 94.81(17) . . ?
C22 Ir1 S2 170.5(2) . . ?
C7 Ir1 S2 100.1(2) . . ?
N2 Ir1 S2 98.95(18) . . ?
N1 Ir1 S2 86.42(18) . . ?
S1 Ir1 S2 71.46(7) . . ?
C8 N1 C16 119.6(7) . . ?
C8 N1 Ir1 117.0(5) . . ?
C16 N1 Ir1 123.2(5) . . ?
C24 N2 C32 119.8(7) . . ?
C24 N2 Ir1 118.5(5) . . ?
C32 N2 Ir1 121.7(6) . . ?
C33 N3 C34 132.4(13) . . ?
C33 N3 C37 122.2(9) . . ?
C34 N3 C37 103.8(14) . . ?
C33 N3 C34' 111.5(11) . . ?
C37 N3 C34' 126.3(12) . . ?
C33 S1 Ir1 88.6(3) . . ?
C33 S2 Ir1 87.5(3) . . ?

_refine_diff_density_max         1.080
_refine_diff_density_min         -0.996
_refine_diff_density_rms         0.122



####################################################################### 
# 
# 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_20171106zjl_sj1_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1832374'
loop_
_audit_author_name
_audit_author_address
'Guangzhao Lu'
;Nanjing University
China
;
_audit_update_record             
;
2018-03-26 deposited with the CCDC.	2019-03-19 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            'C53 H42 F6 Ir N3 S2'
_chemical_formula_weight         1091.21

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'
O O 0.0106 0.0060 '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      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                   11.30(2)
_cell_length_b                   15.22(3)
_cell_length_c                   16.31(3)
_cell_angle_alpha                79.22(3)
_cell_angle_beta                 79.11(3)
_cell_angle_gamma                82.46(3)
_cell_volume                     2692(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4367
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      26.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    2.613
_shelx_estimated_absorpt_T_min   0.550
_shelx_estimated_absorpt_T_max   0.597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5861
_exptl_absorpt_correction_T_max  0.7257
_exptl_absorpt_process_details   sadabs
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13597
_diffrn_reflns_av_unetI/netI     0.1615
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.289
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             9302
_reflns_number_gt                5626
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1108P)²] 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         9302
_refine_ls_number_parameters     620
_refine_ls_number_restraints     390
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0803
_refine_ls_wR_factor_ref         0.2324
_refine_ls_wR_factor_gt          0.1988
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.019
_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 0.6201(16) 0.7163(12) 0.2917(10) 0.086(4) Uani 1 1 d . U . . .
C2 C 0.5993(12) 0.7504(9) 0.3773(8) 0.067(3) Uani 1 1 d . U . . .
C3 C 0.6783(14) 0.8112(10) 0.3893(9) 0.085(4) Uani 1 1 d . U . . .
H3 H 0.740354 0.829838 0.345764 0.102 Uiso 1 1 calc R U . . .
C4 C 0.6631(13) 0.8429(10) 0.4663(9) 0.076(4) Uani 1 1 d . U . . .
H4 H 0.715559 0.881783 0.473834 0.091 Uiso 1 1 calc R U . . .
C5 C 0.5642(11) 0.8148(8) 0.5352(8) 0.058(3) Uani 1 1 d . U . . .
C6 C 0.4896(11) 0.7529(8) 0.5271(9) 0.067(3) Uani 1 1 d . U . . .
C7 C 0.5090(11) 0.7210(8) 0.4449(7) 0.059(3) Uani 1 1 d . U . . .
H7 H 0.459378 0.679811 0.437773 0.070 Uiso 1 1 calc R U . . .
C8 C 0.5356(10) 0.8475(8) 0.6209(8) 0.056(3) Uani 1 1 d . U . . .
C9 C 0.5745(11) 0.9256(8) 0.6429(8) 0.062(3) Uani 1 1 d . U . . .
C10 C 0.6370(12) 0.9965(9) 0.5814(9) 0.073(4) Uani 1 1 d . U . . .
H10 H 0.649815 0.992656 0.524069 0.087 Uiso 1 1 calc R U . . .
C11 C 0.6770(14) 1.0680(10) 0.6060(11) 0.086(4) Uani 1 1 d . U . . .
H11 H 0.716736 1.111151 0.566008 0.104 Uiso 1 1 calc R U . . .
C12 C 0.6561(15) 1.0747(11) 0.6944(12) 0.096(5) Uani 1 1 d . U . . .
H12 H 0.685215 1.121744 0.711255 0.115 Uiso 1 1 calc R U . . .
C13 C 0.5945(14) 1.0137(10) 0.7545(10) 0.086(4) Uani 1 1 d . U . . .
H13 H 0.580596 1.020915 0.810985 0.103 Uiso 1 1 calc R U . . .
C14 C 0.5516(13) 0.9396(9) 0.7317(8) 0.071(4) Uani 1 1 d . U . . .
C15 C 0.4771(13) 0.8777(10) 0.7930(9) 0.078(4) Uani 1 1 d . U . . .
H15 H 0.458371 0.884378 0.849632 0.094 Uiso 1 1 calc R U . . .
C16 C 0.4345(12) 0.8082(9) 0.7651(8) 0.068(3) Uani 1 1 d . U . . .
H16 H 0.386056 0.769705 0.804488 0.082 Uiso 1 1 calc R U . . .
C17 C 0.0406(15) 1.0041(10) 0.6852(11) 0.086(4) Uani 1 1 d . U . . .
C18 C 0.0782(12) 0.9220(8) 0.6448(8) 0.065(3) Uani 1 1 d . U . . .
C19 C 0.1938(11) 0.8730(8) 0.6530(8) 0.060(3) Uani 1 1 d . U . . .
H19 H 0.246732 0.892893 0.681228 0.071 Uiso 1 1 calc R U . . .
C20 C 0.2274(11) 0.7889(8) 0.6150(7) 0.058(3) Uani 1 1 d . U . . .
C21 C 0.1449(10) 0.7629(7) 0.5725(7) 0.053(3) Uani 1 1 d . U . . .
C22 C 0.0260(10) 0.8127(8) 0.5708(8) 0.063(3) Uani 1 1 d . U . . .
H22 H -0.030111 0.791507 0.546192 0.075 Uiso 1 1 calc R U . . .
C23 C -0.0060(11) 0.8919(8) 0.6053(8) 0.064(3) Uani 1 1 d . U . . .
H23 H -0.081429 0.924051 0.602177 0.077 Uiso 1 1 calc R U . . .
C24 C 0.1848(10) 0.6755(7) 0.5401(7) 0.054(3) Uani 1 1 d . U . . .
C25 C 0.1329(11) 0.6385(8) 0.4791(8) 0.061(3) Uani 1 1 d . U . . .
C26 C 0.0477(12) 0.6861(10) 0.4297(8) 0.071(4) Uani 1 1 d . U . . .
H26 H 0.028001 0.747044 0.431756 0.085 Uiso 1 1 calc R U . . .
C27 C -0.0074(15) 0.6487(11) 0.3791(11) 0.094(5) Uani 1 1 d . U . . .
H27 H -0.067098 0.682607 0.351200 0.113 Uiso 1 1 calc R U . . .
C28 C 0.0278(14) 0.5550(11) 0.3691(9) 0.086(4) Uani 1 1 d . U . . .
H28 H -0.010546 0.528757 0.335465 0.103 Uiso 1 1 calc R U . . .
C29 C 0.1191(13) 0.5045(10) 0.4099(9) 0.076(4) Uani 1 1 d . U . . .
H29 H 0.144744 0.445727 0.401662 0.091 Uiso 1 1 calc R U . . .
C30 C 0.1734(11) 0.5464(9) 0.4658(8) 0.064(3) Uani 1 1 d . U . . .
C31 C 0.2733(11) 0.5000(8) 0.5073(8) 0.064(3) Uani 1 1 d . U . . .
H31 H 0.301714 0.441278 0.500270 0.077 Uiso 1 1 calc R U . . .
C32 C 0.3260(11) 0.5426(8) 0.5571(8) 0.065(3) Uani 1 1 d . U . . .
H32 H 0.392036 0.511851 0.580101 0.078 Uiso 1 1 calc R U . . .
C33 C 0.5562(10) 0.4292(7) 0.8565(8) 0.056(3) Uani 1 1 d . U . . .
C34 C 0.6682(11) 0.4225(9) 0.8006(8) 0.068(3) Uani 1 1 d . U . . .
H34 H 0.678798 0.457296 0.746899 0.082 Uiso 1 1 calc R U . . .
C35 C 0.7648(11) 0.3604(9) 0.8292(8) 0.069(3) Uani 1 1 d . U . . .
H35 H 0.837948 0.355693 0.792205 0.083 Uiso 1 1 calc R U . . .
C36 C 0.7562(11) 0.3055(8) 0.9104(8) 0.057(3) Uani 1 1 d . U . . .
C37 C 0.6429(11) 0.3150(8) 0.9661(8) 0.060(3) Uani 1 1 d . U . . .
H37 H 0.634624 0.281437 1.020412 0.072 Uiso 1 1 calc R U . . .
C38 C 0.5421(10) 0.3742(7) 0.9413(7) 0.049(3) Uani 1 1 d . U . . .
C39 C 0.4165(10) 0.3916(7) 0.9845(7) 0.050(3) Uani 1 1 d . U . . .
C40 C 0.3536(11) 0.3517(8) 1.0636(8) 0.059(3) Uani 1 1 d . U . . .
H40 H 0.396002 0.309565 1.099276 0.071 Uiso 1 1 calc R U . . .
C41 C 0.2280(10) 0.3741(7) 1.0900(7) 0.055(3) Uani 1 1 d . U . . .
C42 C 0.1682(12) 0.4371(9) 1.0310(9) 0.073(4) Uani 1 1 d . U . . .
H42 H 0.084931 0.450964 1.044419 0.088 Uiso 1 1 calc R U . . .
C43 C 0.2319(11) 0.4805(9) 0.9506(8) 0.070(4) Uani 1 1 d . U . . .
H43 H 0.191767 0.525621 0.916081 0.084 Uiso 1 1 calc R U . . .
C44 C 0.3531(11) 0.4535(8) 0.9266(8) 0.057(3) Uani 1 1 d . U . . .
C45 C 0.4203(10) 0.5492(7) 0.7785(7) 0.055(3) Uani 1 1 d . U . . .
C46 C 0.8669(12) 0.2405(10) 0.9342(10) 0.077(4) Uani 1 1 d . U . . .
C47 C 0.1553(16) 0.3286(12) 1.1748(11) 0.101(4) Uani 1 1 d . U . . .
C48 C 0.9809(15) 0.2968(12) 0.9212(13) 0.112(6) Uani 1 1 d . U . . .
H48A H 1.018970 0.304035 0.862837 0.168 Uiso 1 1 calc R U . . .
H48B H 1.037913 0.265243 0.955989 0.168 Uiso 1 1 calc R U . . .
H48C H 0.954413 0.354765 0.936943 0.168 Uiso 1 1 calc R U . . .
C49 C 0.897(2) 0.1668(13) 0.8747(14) 0.135(7) Uani 1 1 d . U . . .
H49A H 0.822467 0.150969 0.863395 0.203 Uiso 1 1 calc R U . . .
H49B H 0.939750 0.114391 0.902211 0.203 Uiso 1 1 calc R U . . .
H49C H 0.945639 0.190273 0.822411 0.203 Uiso 1 1 calc R U . . .
C50 C 0.8389(14) 0.1891(13) 1.0295(11) 0.110(6) Uani 1 1 d . U . . .
H50A H 0.814741 0.232194 1.067074 0.165 Uiso 1 1 calc R U . . .
H50B H 0.910331 0.152424 1.043790 0.165 Uiso 1 1 calc R U . . .
H50C H 0.774733 0.151740 1.034777 0.165 Uiso 1 1 calc R U . . .
C51 C 0.2313(16) 0.2915(13) 1.2415(11) 0.122(5) Uani 1 1 d . U . . .
H51A H 0.179868 0.280014 1.295568 0.183 Uiso 1 1 calc R U . . .
H51B H 0.286013 0.334127 1.242978 0.183 Uiso 1 1 calc R U . . .
H51C H 0.276751 0.236385 1.228698 0.183 Uiso 1 1 calc R U . . .
C52 C 0.0566(17) 0.2749(13) 1.1600(11) 0.118(5) Uani 1 1 d . U . . .
H52A H 0.093769 0.219874 1.141658 0.177 Uiso 1 1 calc R U . . .
H52B H 0.013902 0.309960 1.117397 0.177 Uiso 1 1 calc R U . . .
H52C H 0.000821 0.261500 1.211859 0.177 Uiso 1 1 calc R U . . .
C53 C 0.0601(18) 0.3963(13) 1.2149(12) 0.133(5) Uani 1 1 d . U . . .
H53A H 0.005851 0.364821 1.260029 0.200 Uiso 1 1 calc R U . . .
H53B H 0.015143 0.429862 1.172847 0.200 Uiso 1 1 calc R U . . .
H53C H 0.099575 0.436682 1.236954 0.200 Uiso 1 1 calc R U . . .
F1 F 0.651(3) 0.7790(17) 0.2231(12) 0.139(9) Uani 0.59(3) 1 d . U P A 1
F2 F 0.703(3) 0.6442(15) 0.2859(15) 0.137(10) Uani 0.59(3) 1 d . U P A 1
F3 F 0.524(3) 0.691(2) 0.2755(17) 0.145(10) Uani 0.59(3) 1 d . U P A 1
F4 F 0.0257(17) 1.0799(7) 0.6338(9) 0.195(6) Uani 1 1 d . U . . .
F5 F -0.0610(12) 1.0048(9) 0.7380(11) 0.185(6) Uani 1 1 d . U . . .
F6 F 0.1222(13) 1.0229(9) 0.7348(10) 0.175(5) Uani 1 1 d . U . . .
F1' F 0.544(3) 0.760(2) 0.2404(18) 0.113(11) Uani 0.41(3) 1 d . U P A 2
F2' F 0.729(2) 0.731(2) 0.2419(15) 0.106(11) Uani 0.41(3) 1 d . U P A 2
F3' F 0.594(4) 0.6310(19) 0.2962(18) 0.117(11) Uani 0.41(3) 1 d . U P A 2
Ir1 Ir 0.37548(4) 0.70010(3) 0.63649(3) 0.0571(2) Uani 1 1 d . . . . .
N1 N 0.2862(8) 0.6284(6) 0.5749(5) 0.051(2) Uani 1 1 d . . . . .
N2 N 0.4605(7) 0.7936(6) 0.6825(6) 0.054(2) Uani 1 1 d . . . . .
N3 N 0.4414(8) 0.4823(6) 0.8488(6) 0.059(3) Uani 1 1 d . . . . .
S1 S 0.5259(3) 0.5750(2) 0.6865(2) 0.0620(8) Uani 1 1 d . . . . .
S2 S 0.2828(3) 0.6188(2) 0.7787(2) 0.0641(9) 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 1.28(3) . ?
C1 F1' 1.34(3) . ?
C1 F1 1.35(2) . ?
C1 F2 1.35(2) . ?
C1 F2' 1.36(3) . ?
C1 F3' 1.36(3) . ?
C1 C2 1.55(2) . ?
C2 C7 1.402(16) . ?
C2 C3 1.43(2) . ?
C3 C4 1.40(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.471(17) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(17) . ?
C5 C8 1.535(17) . ?
C6 C7 1.479(18) . ?
C6 Ir1 2.087(14) . ?
C7 H7 0.9300 . ?
C8 N2 1.398(14) . ?
C8 C9 1.446(18) . ?
C9 C14 1.474(18) . ?
C9 C10 1.481(17) . ?
C10 C11 1.38(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.44(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.37(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.42(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.460(18) . ?
C15 C16 1.398(19) . ?
C15 H15 0.9300 . ?
C16 N2 1.378(16) . ?
C16 H16 0.9300 . ?
C17 F5 1.298(18) . ?
C17 F4 1.305(17) . ?
C17 F6 1.421(19) . ?
C17 C18 1.50(2) . ?
C18 C23 1.410(18) . ?
C18 C19 1.432(17) . ?
C19 C20 1.499(17) . ?
C19 H19 0.9300 . ?
C20 C21 1.396(17) . ?
C20 Ir1 2.049(13) . ?
C21 C22 1.456(16) . ?
C21 C24 1.505(16) . ?
C22 C23 1.401(17) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 N1 1.423(14) . ?
C24 C25 1.473(17) . ?
C25 C26 1.411(17) . ?
C25 C30 1.459(17) . ?
C26 C27 1.36(2) . ?
C26 H26 0.9300 . ?
C27 C28 1.46(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.398(19) . ?
C28 H28 0.9300 . ?
C29 C30 1.466(18) . ?
C29 H29 0.9300 . ?
C30 C31 1.459(18) . ?
C31 C32 1.383(18) . ?
C31 H31 0.9300 . ?
C32 N1 1.390(15) . ?
C32 H32 0.9300 . ?
C33 C34 1.417(16) . ?
C33 N3 1.449(14) . ?
C33 C38 1.468(15) . ?
C34 C35 1.435(16) . ?
C34 H34 0.9300 . ?
C35 C36 1.421(17) . ?
C35 H35 0.9300 . ?
C36 C37 1.430(16) . ?
C36 C46 1.552(17) . ?
C37 C38 1.430(15) . ?
C37 H37 0.9300 . ?
C38 C39 1.474(14) . ?
C39 C40 1.418(15) . ?
C39 C44 1.428(15) . ?
C40 C41 1.419(16) . ?
C40 H40 0.9300 . ?
C41 C42 1.425(16) . ?
C41 C47 1.559(18) . ?
C42 C43 1.455(17) . ?
C42 H42 0.9300 . ?
C43 C44 1.381(16) . ?
C43 H43 0.9300 . ?
C44 N3 1.492(14) . ?
C45 N3 1.420(13) . ?
C45 S1 1.748(11) . ?
C45 S2 1.761(11) . ?
C46 C49 1.58(2) . ?
C46 C48 1.60(2) . ?
C46 C50 1.60(2) . ?
C47 C51 1.50(2) . ?
C47 C53 1.53(2) . ?
C47 C52 1.54(2) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
Ir1 N1 2.074(10) . ?
Ir1 N2 2.130(11) . ?
Ir1 S1 2.504(4) . ?
Ir1 S2 2.521(4) . ?

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 102(2) . . ?
F3 C1 F2 104(2) . . ?
F1 C1 F2 107(2) . . ?
F1' C1 F2' 101(2) . . ?
F1' C1 F3' 100(3) . . ?
F2' C1 F3' 111(2) . . ?
F3 C1 C2 113.1(17) . . ?
F1' C1 C2 112.6(16) . . ?
F1 C1 C2 114.7(16) . . ?
F2 C1 C2 114.5(16) . . ?
F2' C1 C2 115.3(17) . . ?
F3' C1 C2 115.3(17) . . ?
C7 C2 C3 118.7(13) . . ?
C7 C2 C1 122.5(13) . . ?
C3 C2 C1 118.8(13) . . ?
C4 C3 C2 120.4(13) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.2(13) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C6 C5 C4 120.8(12) . . ?
C6 C5 C8 114.2(11) . . ?
C4 C5 C8 125.0(11) . . ?
C5 C6 C7 117.1(12) . . ?
C5 C6 Ir1 117.0(10) . . ?
C7 C6 Ir1 125.4(9) . . ?
C2 C7 C6 122.6(12) . . ?
C2 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
N2 C8 C9 118.8(11) . . ?
N2 C8 C5 113.1(10) . . ?
C9 C8 C5 128.1(10) . . ?
C8 C9 C14 120.2(11) . . ?
C8 C9 C10 124.6(12) . . ?
C14 C9 C10 115.2(12) . . ?
C11 C10 C9 122.4(14) . . ?
C11 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C10 C11 C12 119.0(15) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C13 C12 C11 121.7(16) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 120.9(15) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C15 122.3(13) . . ?
C13 C14 C9 120.6(12) . . ?
C15 C14 C9 117.0(13) . . ?
C16 C15 C14 119.0(13) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
N2 C16 C15 123.5(12) . . ?
N2 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
F5 C17 F4 102.1(15) . . ?
F5 C17 F6 101.9(15) . . ?
F4 C17 F6 102.8(14) . . ?
F5 C17 C18 116.6(14) . . ?
F4 C17 C18 116.1(14) . . ?
F6 C17 C18 115.3(13) . . ?
C23 C18 C19 122.2(12) . . ?
C23 C18 C17 118.2(12) . . ?
C19 C18 C17 119.4(13) . . ?
C18 C19 C20 118.4(12) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C21 C20 C19 118.3(11) . . ?
C21 C20 Ir1 117.5(9) . . ?
C19 C20 Ir1 123.6(9) . . ?
C20 C21 C22 120.5(11) . . ?
C20 C21 C24 114.1(10) . . ?
C22 C21 C24 125.0(11) . . ?
C23 C22 C21 121.6(12) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C18 118.8(11) . . ?
C22 C23 H23 120.6 . . ?
C18 C23 H23 120.6 . . ?
N1 C24 C25 120.6(10) . . ?
N1 C24 C21 111.7(10) . . ?
C25 C24 C21 127.7(10) . . ?
C26 C25 C30 116.2(12) . . ?
C26 C25 C24 125.0(12) . . ?
C30 C25 C24 118.7(11) . . ?
C27 C26 C25 124.3(14) . . ?
C27 C26 H26 117.9 . . ?
C25 C26 H26 117.9 . . ?
C26 C27 C28 119.5(15) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C29 C28 C27 120.2(15) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 118.5(13) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C25 C30 C31 117.2(12) . . ?
C25 C30 C29 120.8(12) . . ?
C31 C30 C29 121.9(12) . . ?
C32 C31 C30 120.6(11) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 N1 124.0(11) . . ?
C31 C32 H32 118.0 . . ?
N1 C32 H32 118.0 . . ?
C34 C33 N3 132.9(11) . . ?
C34 C33 C38 120.0(10) . . ?
N3 C33 C38 107.0(9) . . ?
C33 C34 C35 118.0(11) . . ?
C33 C34 H34 121.0 . . ?
C35 C34 H34 121.0 . . ?
C36 C35 C34 124.4(11) . . ?
C36 C35 H35 117.8 . . ?
C34 C35 H35 117.8 . . ?
C35 C36 C37 116.4(10) . . ?
C35 C36 C46 119.7(11) . . ?
C37 C36 C46 123.9(11) . . ?
C36 C37 C38 122.2(11) . . ?
C36 C37 H37 118.9 . . ?
C38 C37 H37 118.9 . . ?
C37 C38 C33 119.0(10) . . ?
C37 C38 C39 132.2(10) . . ?
C33 C38 C39 108.8(9) . . ?
C40 C39 C44 120.4(10) . . ?
C40 C39 C38 131.7(10) . . ?
C44 C39 C38 107.5(9) . . ?
C41 C40 C39 122.1(11) . . ?
C41 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?
C40 C41 C42 115.8(10) . . ?
C40 C41 C47 123.2(11) . . ?
C42 C41 C47 120.8(11) . . ?
C41 C42 C43 122.8(11) . . ?
C41 C42 H42 118.6 . . ?
C43 C42 H42 118.6 . . ?
C44 C43 C42 118.8(11) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C43 C44 C39 119.7(11) . . ?
C43 C44 N3 131.7(11) . . ?
C39 C44 N3 108.4(9) . . ?
N3 C45 S1 125.0(8) . . ?
N3 C45 S2 121.7(8) . . ?
S1 C45 S2 113.2(6) . . ?
C36 C46 C49 109.5(12) . . ?
C36 C46 C48 108.8(11) . . ?
C49 C46 C48 109.3(15) . . ?
C36 C46 C50 111.1(11) . . ?
C49 C46 C50 107.3(13) . . ?
C48 C46 C50 110.8(13) . . ?
C51 C47 C53 104.5(16) . . ?
C51 C47 C52 120.6(15) . . ?
C53 C47 C52 91.7(15) . . ?
C51 C47 C41 113.9(14) . . ?
C53 C47 C41 111.1(13) . . ?
C52 C47 C41 112.1(14) . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C47 C53 H53A 109.5 . . ?
C47 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C47 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C20 Ir1 N1 78.7(4) . . ?
C20 Ir1 C6 95.6(4) . . ?
N1 Ir1 C6 94.9(4) . . ?
C20 Ir1 N2 93.8(4) . . ?
N1 Ir1 N2 169.7(3) . . ?
C6 Ir1 N2 78.6(5) . . ?
C20 Ir1 S1 168.1(3) . . ?
N1 Ir1 S1 98.2(3) . . ?
C6 Ir1 S1 96.1(4) . . ?
N2 Ir1 S1 90.5(3) . . ?
C20 Ir1 S2 97.2(3) . . ?
N1 Ir1 S2 91.1(3) . . ?
C6 Ir1 S2 166.7(3) . . ?
N2 Ir1 S2 97.1(3) . . ?
S1 Ir1 S2 71.30(13) . . ?
C32 N1 C24 118.2(10) . . ?
C32 N1 Ir1 124.8(8) . . ?
C24 N1 Ir1 116.6(7) . . ?
C16 N2 C8 121.0(11) . . ?
C16 N2 Ir1 123.3(8) . . ?
C8 N2 Ir1 115.4(8) . . ?
C45 N3 C33 124.6(9) . . ?
C45 N3 C44 127.5(9) . . ?
C33 N3 C44 107.9(9) . . ?
C45 S1 Ir1 88.1(4) . . ?
C45 S2 Ir1 87.3(4) . . ?

_refine_diff_density_max         2.377
_refine_diff_density_min         -2.529
_refine_diff_density_rms         0.165




####################################################################### 
# 
# 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_333_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1832373'
loop_
_audit_author_name
_audit_author_address
'Guangzhao Lu'
;Nanjing University
China
;
_audit_update_record             
;
2018-03-26 deposited with the CCDC.	2019-03-19 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            'C45 H28 F6 Ir N3 S2'
_chemical_formula_weight         981.02

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'
Ir Ir -1.4442 7.9887 '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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   15.5226(15)
_cell_length_b                   12.6925(12)
_cell_length_c                   20.610(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.559(2)
_cell_angle_gamma                90
_cell_volume                     4025.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4582
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      26.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_F_000             1928
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    3.485
_shelx_estimated_absorpt_T_min   0.488
_shelx_estimated_absorpt_T_max   0.557
_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      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22112
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.323
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_full        25.009
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7096
_reflns_number_gt                6255
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²+7.7694P] 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         7096
_refine_ls_number_parameters     599
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0813
_refine_ls_wR_factor_gt          0.0775
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.015
_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 0.6068(4) 0.2200(6) 0.6046(4) 0.078(2) Uani 1 1 d . . . . .
C2 C 0.5125(3) 0.2063(4) 0.5786(3) 0.0558(14) Uani 1 1 d . . . . .
C3 C 0.4870(4) 0.1408(5) 0.5250(3) 0.0605(15) Uani 1 1 d . . . . .
H3 H 0.528613 0.104525 0.505218 0.073 Uiso 1 1 calc R U . . .
C4 C 0.4007(3) 0.1300(4) 0.5015(3) 0.0542(13) Uani 1 1 d . . . . .
H4 H 0.383964 0.085573 0.466189 0.065 Uiso 1 1 calc R U . . .
C5 C 0.3377(3) 0.1854(3) 0.5303(2) 0.0409(11) Uani 1 1 d . . . . .
C6 C 0.3616(3) 0.2477(3) 0.5861(2) 0.0364(10) Uani 1 1 d . . . . .
C7 C 0.2430(3) 0.1764(3) 0.5105(2) 0.0386(10) Uani 1 1 d . . . . .
C8 C 0.1981(3) 0.1302(4) 0.4518(2) 0.0434(11) Uani 1 1 d . . . . .
C9 C 0.2382(4) 0.1070(4) 0.3956(3) 0.0574(14) Uani 1 1 d . . . . .
H9 H 0.297041 0.120774 0.395734 0.069 Uiso 1 1 calc R U . . .
C10 C 0.1911(4) 0.0646(5) 0.3410(3) 0.0667(16) Uani 1 1 d . . . . .
H10 H 0.218397 0.050099 0.304468 0.080 Uiso 1 1 calc R U . . .
C11 C 0.1023(5) 0.0429(5) 0.3395(3) 0.0691(17) Uani 1 1 d . . . . .
H11 H 0.071316 0.012526 0.302473 0.083 Uiso 1 1 calc R U . . .
C12 C 0.0619(4) 0.0662(4) 0.3921(3) 0.0598(14) Uani 1 1 d . . . . .
H12 H 0.002992 0.051531 0.390979 0.072 Uiso 1 1 calc R U . . .
C13 C 0.1078(3) 0.1122(4) 0.4485(2) 0.0477(12) Uani 1 1 d . . . . .
C14 C 0.0655(3) 0.1478(4) 0.5010(3) 0.0530(13) Uani 1 1 d . . . . .
H14 H 0.006968 0.132735 0.501676 0.064 Uiso 1 1 calc R U . . .
C15 C 0.1094(3) 0.2032(4) 0.5497(2) 0.0460(12) Uani 1 1 d . . . . .
H15 H 0.078980 0.231650 0.581507 0.055 Uiso 1 1 calc R U . . .
C16 C 0.3712(4) 0.4809(4) 0.7006(3) 0.0523(13) Uani 1 1 d . . . . .
H16 H 0.344823 0.525093 0.667816 0.063 Uiso 1 1 calc R U . . .
C17 C 0.4361(4) 0.5191(4) 0.7449(3) 0.0627(15) Uani 1 1 d . . . . .
H17 H 0.450704 0.590028 0.743813 0.075 Uiso 1 1 calc R U . . .
C18 C 0.4814(3) 0.4533(4) 0.7924(3) 0.0515(12) Uani 1 1 d . . . . .
C19 C 0.5576(4) 0.4863(5) 0.8334(3) 0.0695(17) Uani 1 1 d . . . . .
H19 H 0.575662 0.555992 0.831875 0.083 Uiso 1 1 calc R U . . .
C20 C 0.6036(4) 0.4189(6) 0.8741(3) 0.0760(19) Uani 1 1 d . . . . .
H20 H 0.652479 0.442555 0.901078 0.091 Uiso 1 1 calc R U . . .
C21 C 0.5787(4) 0.3127(5) 0.8765(3) 0.0673(17) Uani 1 1 d . . . . .
H21 H 0.611956 0.265719 0.903971 0.081 Uiso 1 1 calc R U . . .
C22 C 0.5052(3) 0.2788(4) 0.8380(2) 0.0502(12) Uani 1 1 d . . . . .
H22 H 0.489310 0.208322 0.839680 0.060 Uiso 1 1 calc R U . . .
C23 C 0.4528(3) 0.3477(4) 0.7960(2) 0.0407(10) Uani 1 1 d . . . . .
C24 C 0.3776(3) 0.3158(3) 0.7529(2) 0.0368(10) Uani 1 1 d . . . . .
C25 C 0.3320(3) 0.2145(3) 0.7533(2) 0.0351(9) Uani 1 1 d . . . . .
C26 C 0.3365(3) 0.1462(4) 0.8067(2) 0.0445(11) Uani 1 1 d . . . . .
H26 H 0.370136 0.164527 0.845803 0.053 Uiso 1 1 calc R U . . .
C27 C 0.2920(3) 0.0518(4) 0.8024(2) 0.0481(12) Uani 1 1 d . . . . .
H27 H 0.296461 0.006022 0.837933 0.058 Uiso 1 1 calc R U . . .
C28 C 0.2403(3) 0.0263(4) 0.7441(2) 0.0437(11) Uani 1 1 d . . . . .
C29 C 0.2309(3) 0.0963(3) 0.6918(2) 0.0379(10) Uani 1 1 d . . . . .
H29 H 0.194665 0.078617 0.653763 0.045 Uiso 1 1 calc R U . . .
C30 C 0.2748(3) 0.1927(3) 0.6952(2) 0.0316(9) Uani 1 1 d . . . . .
C31 C 0.0766(4) 0.6503(4) 0.6967(3) 0.0612(15) Uani 1 1 d . . . . .
H31 H 0.135354 0.646461 0.712923 0.073 Uiso 1 1 calc R U . . .
C32 C 0.0167(7) 0.6870(5) 0.7359(4) 0.088(3) Uani 1 1 d . . . . .
H32 H 0.035105 0.708378 0.778671 0.106 Uiso 1 1 calc R U . . .
C33 C -0.0698(7) 0.6915(5) 0.7112(6) 0.103(3) Uani 1 1 d . . . . .
H33 H -0.109962 0.714607 0.737755 0.124 Uiso 1 1 calc R U . . .
C34 C -0.0972(5) 0.6628(5) 0.6487(5) 0.092(3) Uani 1 1 d . . . . .
H34 H -0.155933 0.667290 0.632538 0.110 Uiso 1 1 calc R U . . .
C35 C -0.0388(4) 0.6267(4) 0.6085(3) 0.0606(14) Uani 1 1 d . . . . .
H35 H -0.057714 0.607487 0.565450 0.073 Uiso 1 1 calc R U . . .
C36 C 0.0478(3) 0.6199(3) 0.6335(2) 0.0413(11) Uani 1 1 d . . . . .
C37 C 0.1679(4) 0.7493(5) 0.5533(3) 0.0600(14) Uani 1 1 d . . . . .
H37 H 0.188700 0.766368 0.596392 0.072 Uiso 1 1 calc R U . . .
C38 C 0.1804(4) 0.8170(5) 0.5027(4) 0.081(2) Uani 1 1 d . . . . .
H38 H 0.209073 0.880567 0.511983 0.097 Uiso 1 1 calc R U . . .
C39 C 0.1510(4) 0.7914(6) 0.4390(4) 0.082(2) Uani 1 1 d . . . . .
H39 H 0.162257 0.835724 0.405175 0.098 Uiso 1 1 calc R U . . .
C40 C 0.1049(5) 0.7001(6) 0.4253(3) 0.075(2) Uani 1 1 d . . . . .
H40 H 0.082520 0.683817 0.382407 0.090 Uiso 1 1 calc R U . . .
C41 C 0.0919(4) 0.6326(5) 0.4755(3) 0.0600(14) Uani 1 1 d . . . . .
H41 H 0.060989 0.570402 0.466296 0.072 Uiso 1 1 calc R U . . .
C42 C 0.1242(3) 0.6567(4) 0.5387(2) 0.0411(11) Uani 1 1 d . . . . .
C43 C 0.1542(3) 0.4960(3) 0.6013(2) 0.0391(10) Uani 1 1 d . . . . .
C44 C 0.1932(4) -0.0755(4) 0.7385(3) 0.0607(15) Uani 1 1 d . . . . .
F1 F 0.6497(6) 0.1284(8) 0.6121(8) 0.059(3) Uani 0.401(16) 1 d . U P A 1
F2 F 0.6220(7) 0.2736(13) 0.6596(7) 0.077(4) Uani 0.401(16) 1 d . U P A 1
F3 F 0.6437(7) 0.2795(12) 0.5539(8) 0.080(4) Uani 0.401(16) 1 d . U P A 1
F5 F 0.1206(5) -0.0737(6) 0.7020(4) 0.088(3) Uani 0.538(8) 1 d . U P B 1
F6 F 0.1798(5) -0.1156(6) 0.7958(4) 0.079(2) Uani 0.538(8) 1 d . U P B 1
F7 F 0.2449(5) -0.1536(6) 0.7187(4) 0.080(2) Uani 0.538(8) 1 d . U P B 1
F1A F 0.6382(16) 0.146(2) 0.6439(17) 0.108(9) Uani 0.224(11) 1 d . U P A 2
F2A F 0.6284(14) 0.3153(17) 0.6233(15) 0.089(7) Uani 0.224(11) 1 d . U P A 2
F3A F 0.6513(17) 0.210(3) 0.5519(14) 0.118(9) Uani 0.224(11) 1 d . U P A 2
F5A F 0.1124(6) -0.0653(8) 0.7622(5) 0.100(4) Uani 0.462(8) 1 d . U P B 2
F6A F 0.2240(7) -0.1497(8) 0.7727(6) 0.097(3) Uani 0.462(8) 1 d . U P B 2
F7A F 0.1587(6) -0.1019(6) 0.6771(4) 0.072(3) Uani 0.462(8) 1 d . U P B 2
F1B F 0.6205(7) 0.2227(13) 0.6724(6) 0.074(4) Uani 0.376(14) 1 d . U P A 3
F2B F 0.6469(7) 0.2991(9) 0.5854(9) 0.067(4) Uani 0.376(14) 1 d . U P A 3
F3B F 0.6527(7) 0.1361(10) 0.5826(9) 0.072(4) Uani 0.376(14) 1 d . U P A 3
Ir1 Ir 0.26310(2) 0.30826(2) 0.62821(2) 0.03319(7) Uani 1 1 d . . . . .
N1 N 0.1969(2) 0.2197(3) 0.55496(17) 0.0374(8) Uani 1 1 d . . . . .
N2 N 0.3438(2) 0.3789(3) 0.70308(18) 0.0388(8) Uani 1 1 d . . . . .
C45 C 0.4504(3) 0.2590(4) 0.6085(3) 0.0460(11) Uani 1 1 d . . . . .
H45 H 0.467773 0.302541 0.644120 0.055 Uiso 1 1 calc R U . . .
N4 N 0.1089(2) 0.5856(3) 0.59089(18) 0.0424(9) Uani 1 1 d . . . . .
S1 S 0.23603(8) 0.46358(10) 0.55650(6) 0.0480(3) Uani 1 1 d . . . . .
S2 S 0.13739(8) 0.40700(9) 0.66046(5) 0.0408(3) 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 F2B 1.271(12) . ?
C1 F2A 1.30(2) . ?
C1 F1A 1.29(3) . ?
C1 F2 1.316(13) . ?
C1 F1 1.338(12) . ?
C1 F1B 1.386(14) . ?
C1 F3B 1.390(13) . ?
C1 F3A 1.37(3) . ?
C1 F3 1.466(15) . ?
C1 C2 1.502(9) . ?
C2 C45 1.383(7) . ?
C2 C3 1.398(8) . ?
C3 C4 1.369(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.405(6) . ?
C5 C7 1.478(7) . ?
C6 C45 1.402(6) . ?
C6 Ir1 2.008(4) . ?
C7 N1 1.352(6) . ?
C7 C8 1.438(6) . ?
C8 C9 1.416(7) . ?
C8 C13 1.413(7) . ?
C9 C10 1.368(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.402(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.356(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.408(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.412(7) . ?
C14 C15 1.337(7) . ?
C14 H14 0.9300 . ?
C15 N1 1.363(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.357(8) . ?
C16 N2 1.366(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.403(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.423(8) . ?
C18 C23 1.417(7) . ?
C19 C20 1.337(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.405(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.371(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.411(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.429(6) . ?
C24 N2 1.352(6) . ?
C24 C25 1.468(6) . ?
C25 C26 1.396(6) . ?
C25 C30 1.421(6) . ?
C26 C27 1.379(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.393(7) . ?
C27 H27 0.9300 . ?
C28 C29 1.390(6) . ?
C28 C44 1.483(7) . ?
C29 C30 1.398(6) . ?
C29 H29 0.9300 . ?
C30 Ir1 2.006(4) . ?
C31 C36 1.375(7) . ?
C31 C32 1.391(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.373(13) . ?
C32 H32 0.9300 . ?
C33 C34 1.353(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.383(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(7) . ?
C35 H35 0.9300 . ?
C36 N4 1.441(6) . ?
C37 C42 1.370(8) . ?
C37 C38 1.385(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.371(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.371(10) . ?
C39 H39 0.9300 . ?
C40 C41 1.377(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.369(7) . ?
C41 H41 0.9300 . ?
C42 N4 1.447(6) . ?
C43 N4 1.339(5) . ?
C43 S2 1.708(5) . ?
C43 S1 1.716(4) . ?
C44 F6A 1.235(11) . ?
C44 F5 1.270(9) . ?
C44 F6 1.327(9) . ?
C44 F7A 1.350(9) . ?
C44 F7 1.370(9) . ?
C44 F5A 1.410(11) . ?
Ir1 N1 2.047(4) . ?
Ir1 N2 2.060(4) . ?
Ir1 S1 2.4665(12) . ?
Ir1 S2 2.4822(11) . ?
C45 H45 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
F2A C1 F1A 115.3(18) . . ?
F2 C1 F1 108.6(10) . . ?
F2B C1 F1B 106.1(11) . . ?
F2B C1 F3B 102.1(9) . . ?
F1B C1 F3B 109.3(9) . . ?
F2A C1 F3A 100.5(18) . . ?
F1A C1 F3A 104.2(18) . . ?
F2 C1 F3 107.8(10) . . ?
F1 C1 F3 107.2(9) . . ?
F2B C1 C2 118.3(8) . . ?
F2A C1 C2 114.5(11) . . ?
F1A C1 C2 114.3(12) . . ?
F2 C1 C2 115.0(7) . . ?
F1 C1 C2 112.8(7) . . ?
F1B C1 C2 112.1(7) . . ?
F3B C1 C2 108.2(8) . . ?
F3A C1 C2 106.0(13) . . ?
F3 C1 C2 105.0(7) . . ?
C45 C2 C3 119.9(5) . . ?
C45 C2 C1 119.3(6) . . ?
C3 C2 C1 120.8(5) . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.4(5) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 C7 124.8(5) . . ?
C6 C5 C7 114.5(4) . . ?
C5 C6 C45 118.0(4) . . ?
C5 C6 Ir1 115.8(3) . . ?
C45 C6 Ir1 126.1(3) . . ?
N1 C7 C8 119.7(4) . . ?
N1 C7 C5 112.2(4) . . ?
C8 C7 C5 128.1(4) . . ?
C9 C8 C13 117.8(5) . . ?
C9 C8 C7 123.8(5) . . ?
C13 C8 C7 118.3(4) . . ?
C10 C9 C8 120.7(6) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.9(6) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 119.7(5) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C11 C12 C13 120.9(6) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C12 C13 C14 121.9(5) . . ?
C12 C13 C8 119.9(5) . . ?
C14 C13 C8 118.1(4) . . ?
C15 C14 C13 120.0(5) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 N1 123.0(5) . . ?
C14 C15 H15 118.5 . . ?
N1 C15 H15 118.5 . . ?
C17 C16 N2 121.3(5) . . ?
C17 C16 H16 119.3 . . ?
N2 C16 H16 119.3 . . ?
C16 C17 C18 121.1(5) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C17 C18 C19 122.7(5) . . ?
C17 C18 C23 117.9(5) . . ?
C19 C18 C23 119.3(5) . . ?
C20 C19 C18 121.2(5) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 120.7(6) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 119.5(6) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 122.0(5) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C18 117.3(4) . . ?
C22 C23 C24 124.3(4) . . ?
C18 C23 C24 118.1(4) . . ?
N2 C24 C23 120.5(4) . . ?
N2 C24 C25 112.6(4) . . ?
C23 C24 C25 126.8(4) . . ?
C26 C25 C30 120.3(4) . . ?
C26 C25 C24 125.0(4) . . ?
C30 C25 C24 114.5(4) . . ?
C27 C26 C25 121.1(4) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 118.9(4) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C27 C28 C29 120.7(4) . . ?
C27 C28 C44 119.5(4) . . ?
C29 C28 C44 119.7(4) . . ?
C28 C29 C30 121.3(4) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C25 117.3(4) . . ?
C29 C30 Ir1 127.3(3) . . ?
C25 C30 Ir1 115.3(3) . . ?
C36 C31 C32 119.1(7) . . ?
C36 C31 H31 120.5 . . ?
C32 C31 H31 120.5 . . ?
C33 C32 C31 119.6(8) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C34 C33 C32 120.8(7) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 120.7(8) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 H34 119.7 . . ?
C36 C35 C34 118.8(7) . . ?
C36 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C31 C36 C35 121.0(5) . . ?
C31 C36 N4 120.2(5) . . ?
C35 C36 N4 118.6(5) . . ?
C42 C37 C38 118.8(6) . . ?
C42 C37 H37 120.6 . . ?
C38 C37 H37 120.6 . . ?
C39 C38 C37 120.8(6) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 119.7(6) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C41 C40 C39 119.7(6) . . ?
C41 C40 H40 120.1 . . ?
C39 C40 H40 120.1 . . ?
C42 C41 C40 120.3(6) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C37 C42 C41 120.6(5) . . ?
C37 C42 N4 119.8(4) . . ?
C41 C42 N4 119.5(5) . . ?
N4 C43 S2 123.4(3) . . ?
N4 C43 S1 121.9(3) . . ?
S2 C43 S1 114.7(2) . . ?
F5 C44 F6 107.6(7) . . ?
F6A C44 F7A 115.0(8) . . ?
F5 C44 F7 110.3(7) . . ?
F6 C44 F7 98.8(6) . . ?
F6A C44 F5A 99.6(8) . . ?
F7A C44 F5A 94.9(7) . . ?
F6A C44 C28 118.0(6) . . ?
F5 C44 C28 114.9(6) . . ?
F6 C44 C28 113.5(6) . . ?
F7A C44 C28 114.9(5) . . ?
F7 C44 C28 110.6(5) . . ?
F5A C44 C28 110.2(6) . . ?
C30 Ir1 C6 90.69(16) . . ?
C30 Ir1 N1 95.58(16) . . ?
C6 Ir1 N1 78.94(16) . . ?
C30 Ir1 N2 79.14(15) . . ?
C6 Ir1 N2 93.89(16) . . ?
N1 Ir1 N2 171.12(13) . . ?
C30 Ir1 S1 171.75(12) . . ?
C6 Ir1 S1 97.25(12) . . ?
N1 Ir1 S1 88.13(10) . . ?
N2 Ir1 S1 98.05(11) . . ?
C30 Ir1 S2 100.86(12) . . ?
C6 Ir1 S2 168.30(12) . . ?
N1 Ir1 S2 97.95(10) . . ?
N2 Ir1 S2 90.10(10) . . ?
S1 Ir1 S2 71.27(4) . . ?
C7 N1 C15 119.6(4) . . ?
C7 N1 Ir1 117.6(3) . . ?
C15 N1 Ir1 122.8(3) . . ?
C24 N2 C16 119.9(4) . . ?
C24 N2 Ir1 116.6(3) . . ?
C16 N2 Ir1 123.1(3) . . ?
C2 C45 C6 121.1(5) . . ?
C2 C45 H45 119.5 . . ?
C6 C45 H45 119.5 . . ?
C43 N4 C36 122.1(4) . . ?
C43 N4 C42 120.9(4) . . ?
C36 N4 C42 116.8(3) . . ?
C43 S1 Ir1 87.11(15) . . ?
C43 S2 Ir1 86.77(15) . . ?

_refine_diff_density_max         1.228
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.098




