# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_btp-py
_database_code_depnum_ccdc_archive 'CCDC 2215267'
loop_
_audit_author_name
_audit_author_address
'Thomas Teets'
;University of Houston
United States of America
;
_audit_update_record             
;
2022-10-25 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H21 Cl Ir N3 S2'
_chemical_formula_weight         727.28

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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           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                   35.543(8)
_cell_length_b                   9.543(2)
_cell_length_c                   16.994(4)
_cell_angle_alpha                90
_cell_angle_beta                 114.027(3)
_cell_angle_gamma                90
_cell_volume                     5265(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    8872
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      27.41

_exptl_crystal_description       Block
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_F_000             2832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    5.359
_shelx_estimated_absorpt_T_min   0.414
_shelx_estimated_absorpt_T_max   0.566
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.4364
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(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            25793
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.224
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_full        25.242
_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             5791
_reflns_number_gt                5024
_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 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0990P)²+7.6093P] 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         5791
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1366
_refine_ls_wR_factor_gt          0.1311
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
Cl1 Cl 0.72387(5) 0.67493(18) 0.77203(9) 0.0250(3) Uani 1 1 d . . . . .
Ir1 Ir 0.65749(2) 0.61621(2) 0.65377(2) 0.01614(11) Uani 1 1 d . . . . .
S1 S 0.54342(5) 0.68647(17) 0.41130(10) 0.0242(3) Uani 1 1 d . . . . .
S2 S 0.58498(5) 0.60517(16) 0.81804(11) 0.0227(3) Uani 1 1 d . . . . .
N1 N 0.65317(15) 0.8031(5) 0.5901(3) 0.0173(10) Uani 1 1 d . . . . .
N2 N 0.65937(15) 0.4336(6) 0.7202(3) 0.0199(10) Uani 1 1 d . . . . .
N3 N 0.69013(16) 0.5368(5) 0.5794(3) 0.0195(10) Uani 1 1 d . . . . .
C12 C 0.6813(2) 0.9082(6) 0.6152(4) 0.0228(13) Uani 1 1 d . . . . .
H12A H 0.705858 0.895876 0.665802 0.027 Uiso 1 1 calc R U . . .
C13 C 0.6756(2) 1.0324(7) 0.5700(4) 0.0258(14) Uani 1 1 d . . . . .
H13A H 0.695950 1.103955 0.588470 0.031 Uiso 1 1 calc R U . . .
C14 C 0.6395(2) 1.0496(7) 0.4971(4) 0.0300(15) Uani 1 1 d . . . . .
H14A H 0.634695 1.134452 0.465249 0.036 Uiso 1 1 calc R U . . .
C15 C 0.6105(2) 0.9450(7) 0.4705(4) 0.0287(14) Uani 1 1 d . . . . .
H15A H 0.585641 0.957040 0.420541 0.034 Uiso 1 1 calc R U . . .
C16 C 0.61786(19) 0.8205(6) 0.5177(4) 0.0203(12) Uani 1 1 d . . . . .
C20 C 0.60357(18) 0.5866(6) 0.5522(4) 0.0173(12) Uani 1 1 d . . . . .
C21 C 0.57251(18) 0.4758(6) 0.5189(4) 0.0197(12) Uani 1 1 d . . . . .
C22 C 0.5733(2) 0.3399(7) 0.5495(4) 0.0246(13) Uani 1 1 d . . . . .
H22A H 0.595958 0.308989 0.599594 0.029 Uiso 1 1 calc R U . . .
C23 C 0.5405(2) 0.2499(7) 0.5062(4) 0.0299(15) Uani 1 1 d . . . . .
H23A H 0.541190 0.156813 0.526486 0.036 Uiso 1 1 calc R U . . .
C24 C 0.5066(2) 0.2947(8) 0.4330(4) 0.0282(14) Uani 1 1 d . . . . .
H24A H 0.484247 0.232401 0.405386 0.034 Uiso 1 1 calc R U . . .
C25 C 0.5052(2) 0.4270(8) 0.4007(4) 0.0273(14) Uani 1 1 d . . . . .
H25A H 0.482294 0.456373 0.350611 0.033 Uiso 1 1 calc R U . . .
C26 C 0.53808(18) 0.5177(7) 0.4428(4) 0.0208(12) Uani 1 1 d . . . . .
C27 C 0.59111(18) 0.7014(7) 0.4990(4) 0.0197(12) Uani 1 1 d . . . . .
C32 C 0.68155(19) 0.3205(7) 0.7217(4) 0.0230(13) Uani 1 1 d . . . . .
H32A H 0.697978 0.321638 0.689427 0.028 Uiso 1 1 calc R U . . .
C33 C 0.6818(2) 0.2011(7) 0.7683(4) 0.0261(14) Uani 1 1 d . . . . .
H33A H 0.697499 0.121344 0.766925 0.031 Uiso 1 1 calc R U . . .
C34 C 0.6583(2) 0.2006(7) 0.8172(4) 0.0286(14) Uani 1 1 d . . . . .
H34A H 0.657059 0.119035 0.848128 0.034 Uiso 1 1 calc R U . . .
C35 C 0.6370(2) 0.3199(7) 0.8201(4) 0.0256(14) Uani 1 1 d . . . . .
H35A H 0.622052 0.323041 0.855365 0.031 Uiso 1 1 calc R U . . .
C36 C 0.63764(18) 0.4358(7) 0.7706(4) 0.0192(12) Uani 1 1 d . . . . .
C40 C 0.62349(18) 0.6745(6) 0.7191(3) 0.0175(11) Uani 1 1 d . . . . .
C41 C 0.60066(18) 0.7970(7) 0.7245(4) 0.0199(12) Uani 1 1 d . . . . .
C42 C 0.5977(2) 0.9302(7) 0.6872(4) 0.0240(13) Uani 1 1 d . . . . .
H42A H 0.613027 0.950996 0.654027 0.029 Uiso 1 1 calc R U . . .
C43 C 0.5725(2) 1.0311(7) 0.6988(4) 0.0259(14) Uani 1 1 d . . . . .
H43A H 0.570399 1.120619 0.672944 0.031 Uiso 1 1 calc R U . . .
C44 C 0.5501(2) 1.0039(7) 0.7476(4) 0.0289(14) Uani 1 1 d . . . . .
H44A H 0.533116 1.075102 0.754823 0.035 Uiso 1 1 calc R U . . .
C45 C 0.5522(2) 0.8741(6) 0.7860(5) 0.0259(15) Uani 1 1 d . . . . .
H45A H 0.536505 0.854419 0.818439 0.031 Uiso 1 1 calc R U . . .
C46 C 0.57813(18) 0.7740(7) 0.7753(4) 0.0211(12) Uani 1 1 d . . . . .
C47 C 0.61762(18) 0.5683(7) 0.7664(4) 0.0206(12) Uani 1 1 d . . . . .
C52 C 0.7237(2) 0.6003(7) 0.5804(5) 0.0278(15) Uani 1 1 d . . . . .
H52A H 0.735158 0.675538 0.619432 0.033 Uiso 1 1 calc R U . . .
C53 C 0.7427(2) 0.5610(8) 0.5266(4) 0.0320(15) Uani 1 1 d . . . . .
H53A H 0.766203 0.610394 0.528199 0.038 Uiso 1 1 calc R U . . .
C54 C 0.7272(2) 0.4501(8) 0.4713(4) 0.0322(15) Uani 1 1 d . . . . .
H54A H 0.740030 0.419697 0.434945 0.039 Uiso 1 1 calc R U . . .
C55 C 0.6923(2) 0.3839(6) 0.4701(4) 0.0273(15) Uani 1 1 d . . . . .
H55A H 0.680570 0.307566 0.432112 0.033 Uiso 1 1 calc R U . . .
C56 C 0.6747(2) 0.4295(7) 0.5245(4) 0.0241(13) Uani 1 1 d . . . . .
H56A H 0.650810 0.383099 0.523037 0.029 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 Ir1 2.4613(15) . ?
Ir1 C20 2.010(6) . ?
Ir1 C40 2.024(6) . ?
Ir1 N1 2.059(5) . ?
Ir1 N2 2.063(5) . ?
Ir1 N3 2.170(5) . ?
S1 C26 1.732(7) . ?
S1 C27 1.749(6) . ?
S2 C46 1.743(7) . ?
S2 C47 1.752(6) . ?
N1 C12 1.357(8) . ?
N1 C16 1.363(8) . ?
N2 C32 1.331(8) . ?
N2 C36 1.368(7) . ?
N3 C52 1.333(8) . ?
N3 C56 1.343(8) . ?
C12 C13 1.382(9) . ?
C13 C14 1.385(9) . ?
C14 C15 1.373(10) . ?
C15 C16 1.397(9) . ?
C16 C27 1.432(8) . ?
C20 C27 1.374(9) . ?
C20 C21 1.466(8) . ?
C21 C22 1.393(9) . ?
C21 C26 1.429(8) . ?
C22 C23 1.392(9) . ?
C23 C24 1.400(10) . ?
C24 C25 1.369(10) . ?
C25 C26 1.395(9) . ?
C32 C33 1.385(9) . ?
C33 C34 1.397(9) . ?
C34 C35 1.379(9) . ?
C35 C36 1.395(9) . ?
C36 C47 1.439(9) . ?
C40 C47 1.362(8) . ?
C40 C41 1.447(8) . ?
C41 C42 1.405(9) . ?
C41 C46 1.414(8) . ?
C42 C43 1.385(9) . ?
C43 C44 1.385(9) . ?
C44 C45 1.388(9) . ?
C45 C46 1.389(9) . ?
C52 C53 1.390(10) . ?
C53 C54 1.374(10) . ?
C54 C55 1.384(10) . ?
C55 C56 1.380(9) . ?

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
C20 Ir1 C40 86.4(2) . . ?
C20 Ir1 N1 80.2(2) . . ?
C40 Ir1 N1 96.7(2) . . ?
C20 Ir1 N2 99.1(2) . . ?
C40 Ir1 N2 80.0(2) . . ?
N1 Ir1 N2 176.63(18) . . ?
C20 Ir1 N3 90.0(2) . . ?
C40 Ir1 N3 174.6(2) . . ?
N1 Ir1 N3 86.54(18) . . ?
N2 Ir1 N3 96.76(19) . . ?
C20 Ir1 Cl1 174.39(18) . . ?
C40 Ir1 Cl1 94.44(17) . . ?
N1 Ir1 Cl1 94.21(14) . . ?
N2 Ir1 Cl1 86.50(15) . . ?
N3 Ir1 Cl1 89.59(14) . . ?
C26 S1 C27 90.1(3) . . ?
C46 S2 C47 89.2(3) . . ?
C12 N1 C16 119.0(5) . . ?
C12 N1 Ir1 125.9(4) . . ?
C16 N1 Ir1 115.1(4) . . ?
C32 N2 C36 118.8(5) . . ?
C32 N2 Ir1 125.6(4) . . ?
C36 N2 Ir1 115.4(4) . . ?
C52 N3 C56 117.6(6) . . ?
C52 N3 Ir1 121.5(4) . . ?
C56 N3 Ir1 120.5(4) . . ?
N1 C12 C13 122.4(6) . . ?
C12 C13 C14 118.2(6) . . ?
C15 C14 C13 120.5(6) . . ?
C14 C15 C16 119.3(6) . . ?
N1 C16 C15 120.7(6) . . ?
N1 C16 C27 112.8(5) . . ?
C15 C16 C27 126.5(6) . . ?
C27 C20 C21 109.3(5) . . ?
C27 C20 Ir1 113.1(4) . . ?
C21 C20 Ir1 137.5(5) . . ?
C22 C21 C26 118.5(5) . . ?
C22 C21 C20 129.1(6) . . ?
C26 C21 C20 112.4(5) . . ?
C23 C22 C21 119.5(6) . . ?
C22 C23 C24 120.9(7) . . ?
C25 C24 C23 121.0(6) . . ?
C24 C25 C26 118.7(6) . . ?
C25 C26 C21 121.4(6) . . ?
C25 C26 S1 126.4(5) . . ?
C21 C26 S1 112.3(4) . . ?
C20 C27 C16 118.7(6) . . ?
C20 C27 S1 115.9(5) . . ?
C16 C27 S1 125.4(5) . . ?
N2 C32 C33 122.9(6) . . ?
C32 C33 C34 118.5(6) . . ?
C35 C34 C33 119.2(6) . . ?
C34 C35 C36 119.3(6) . . ?
N2 C36 C35 121.1(6) . . ?
N2 C36 C47 112.1(5) . . ?
C35 C36 C47 126.7(6) . . ?
C47 C40 C41 109.8(5) . . ?
C47 C40 Ir1 112.9(5) . . ?
C41 C40 Ir1 137.1(4) . . ?
C42 C41 C46 117.4(5) . . ?
C42 C41 C40 130.0(5) . . ?
C46 C41 C40 112.6(6) . . ?
C43 C42 C41 119.9(6) . . ?
C42 C43 C44 121.2(6) . . ?
C43 C44 C45 120.9(6) . . ?
C44 C45 C46 117.7(6) . . ?
C45 C46 C41 122.9(6) . . ?
C45 C46 S2 124.7(5) . . ?
C41 C46 S2 112.4(5) . . ?
C40 C47 C36 119.5(5) . . ?
C40 C47 S2 116.0(5) . . ?
C36 C47 S2 124.5(4) . . ?
N3 C52 C53 122.8(7) . . ?
C54 C53 C52 119.4(7) . . ?
C53 C54 C55 117.9(6) . . ?
C56 C55 C54 119.6(6) . . ?
N3 C56 C55 122.6(6) . . ?

_refine_diff_density_max         5.806
_refine_diff_density_min         -3.356
_refine_diff_density_rms         0.250


####################################################################### 
# 
# 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_gs2_sq
_database_code_depnum_ccdc_archive 'CCDC 2215268'
loop_
_audit_author_name
_audit_author_address
'Thomas Teets'
;University of Houston
United States of America
;
_audit_update_record             
;
2022-10-31 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H46 B Cl F2 Ir N5 S2'
_chemical_formula_weight         1129.56

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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 '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                   10.1377(11)
_cell_length_b                   15.1859(17)
_cell_length_c                   18.717(2)
_cell_angle_alpha                98.6320(10)
_cell_angle_beta                 103.2970(10)
_cell_angle_gamma                100.1960(10)
_cell_volume                     2704.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      24.26

_exptl_crystal_description       Block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_F_000             1132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    2.642
_shelx_estimated_absorpt_T_min   0.476
_shelx_estimated_absorpt_T_max   0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6065
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(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            77072
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.141
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12477
_reflns_number_gt                11086
_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    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+0.0258P] 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         12477
_refine_ls_number_parameters     618
_refine_ls_number_restraints     228
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0842
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.004
_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
B1 B 0.3681(5) 0.0866(3) 1.0587(2) 0.0339(10) Uani 1 1 d . . . . .
Ir1 Ir 0.42929(2) 0.20268(2) 0.58775(2) 0.01592(5) Uani 1 1 d . . . . .
Cl1 Cl 0.65991(8) 0.16999(6) 0.60141(5) 0.02268(17) Uani 1 1 d . . . . .
S1 S -0.01539(8) 0.15918(6) 0.59618(5) 0.02305(18) Uani 1 1 d . . . . .
S2 S 0.48513(10) 0.28938(7) 0.37519(5) 0.0290(2) Uani 1 1 d . . . . .
F1 F 0.4000(3) 0.02136(19) 1.09911(14) 0.0553(7) Uani 1 1 d . . . . .
F2 F 0.2946(3) 0.14103(18) 1.09497(13) 0.0458(6) Uani 1 1 d . . . . .
N1 N 0.3277(3) 0.06948(19) 0.57920(15) 0.0173(5) Uani 1 1 d . . . . .
N2 N 0.5302(3) 0.33529(19) 0.59686(16) 0.0200(6) Uani 1 1 d . . . . .
N3 N 0.4536(3) 0.20385(19) 0.70685(16) 0.0204(6) Uani 1 1 d . . . . .
N4 N 0.5005(3) 0.1479(2) 1.04969(17) 0.0337(8) Uani 1 1 d . . . . .
N5 N 0.2775(3) 0.0417(2) 0.97864(17) 0.0323(7) Uani 1 1 d . . . . .
C12 C 0.3847(3) -0.0037(2) 0.57585(19) 0.0218(7) Uani 1 1 d . . . . .
H12 H 0.4770 0.0032 0.5710 0.026 Uiso 1 1 calc R U . . .
C13 C 0.3139(4) -0.0886(2) 0.5792(2) 0.0247(7) Uani 1 1 d . . . . .
H13 H 0.3574 -0.1391 0.5768 0.030 Uiso 1 1 calc R U . . .
C14 C 0.1785(4) -0.1000(2) 0.5862(2) 0.0272(8) Uani 1 1 d . . . . .
H14 H 0.1285 -0.1581 0.5888 0.033 Uiso 1 1 calc R U . . .
C15 C 0.1178(3) -0.0246(2) 0.5892(2) 0.0239(7) Uani 1 1 d . . . . .
H15 H 0.0251 -0.0310 0.5935 0.029 Uiso 1 1 calc R U . . .
C16 C 0.1930(3) 0.0599(2) 0.58598(18) 0.0182(7) Uani 1 1 d . . . . .
C20 C 0.2350(3) 0.2201(2) 0.58062(18) 0.0177(6) Uani 1 1 d . . . . .
C21 C 0.1663(3) 0.2947(2) 0.5782(2) 0.0222(7) Uani 1 1 d . . . . .
C22 C 0.2138(4) 0.3839(3) 0.5682(2) 0.0348(10) Uani 1 1 d . . . . .
H22 H 0.3048 0.4018 0.5624 0.042 Uiso 1 1 calc R U . . .
C23 C 0.1287(4) 0.4448(3) 0.5670(3) 0.0499(13) Uani 1 1 d . . . . .
H23 H 0.1619 0.5047 0.5603 0.060 Uiso 1 1 calc R U . . .
C24 C -0.0045(4) 0.4211(3) 0.5754(3) 0.0474(12) Uani 1 1 d . . . . .
H24 H -0.0609 0.4649 0.5746 0.057 Uiso 1 1 calc R U . . .
C25 C -0.0561(4) 0.3349(3) 0.5850(2) 0.0356(10) Uani 1 1 d . . . . .
H25 H -0.1475 0.3186 0.5905 0.043 Uiso 1 1 calc R U . . .
C26 C 0.0287(3) 0.2717(2) 0.5865(2) 0.0240(7) Uani 1 1 d . . . . .
C27 C 0.1465(3) 0.1436(2) 0.58756(18) 0.0174(6) Uani 1 1 d . . . . .
C32 C 0.5864(4) 0.3967(2) 0.6613(2) 0.0271(8) Uani 1 1 d . . . . .
H32 H 0.5740 0.3802 0.7067 0.033 Uiso 1 1 calc R U . . .
C33 C 0.6618(4) 0.4831(3) 0.6637(2) 0.0353(9) Uani 1 1 d . . . . .
H33 H 0.7005 0.5252 0.7101 0.042 Uiso 1 1 calc R U . . .
C34 C 0.6798(4) 0.5073(3) 0.5974(3) 0.0349(9) Uani 1 1 d . . . . .
H34 H 0.7302 0.5665 0.5977 0.042 Uiso 1 1 calc R U . . .
C35 C 0.6241(3) 0.4448(2) 0.5313(2) 0.0281(8) Uani 1 1 d . . . . .
H35 H 0.6362 0.4604 0.4856 0.034 Uiso 1 1 calc R U . . .
C36 C 0.5499(3) 0.3583(2) 0.5314(2) 0.0222(7) Uani 1 1 d . . . . .
C40 C 0.4124(3) 0.2054(2) 0.47898(19) 0.0195(7) Uani 1 1 d . . . . .
C41 C 0.3503(3) 0.1425(2) 0.40748(19) 0.0209(7) Uani 1 1 d . . . . .
C42 C 0.2669(3) 0.0546(2) 0.3915(2) 0.0242(7) Uani 1 1 d . . . . .
H42 H 0.2424 0.0287 0.4311 0.029 Uiso 1 1 calc R U . . .
C43 C 0.2198(4) 0.0049(3) 0.3193(2) 0.0268(8) Uani 1 1 d . . . . .
H43 H 0.1633 -0.0549 0.3094 0.032 Uiso 1 1 calc R U . . .
C44 C 0.2551(4) 0.0425(3) 0.2601(2) 0.0322(9) Uani 1 1 d . . . . .
H44 H 0.2220 0.0079 0.2103 0.039 Uiso 1 1 calc R U . . .
C45 C 0.3371(4) 0.1287(3) 0.2736(2) 0.0315(9) Uani 1 1 d . . . . .
H45 H 0.3620 0.1539 0.2339 0.038 Uiso 1 1 calc R U . . .
C46 C 0.3826(4) 0.1782(3) 0.3465(2) 0.0264(8) Uani 1 1 d . . . . .
C47 C 0.4826(3) 0.2859(2) 0.46770(19) 0.0218(7) Uani 1 1 d . . . . .
C52 C 0.3801(4) 0.2469(2) 0.7466(2) 0.0247(7) Uani 1 1 d . . . . .
H52 H 0.3354 0.2910 0.7263 0.030 Uiso 1 1 calc R U . . .
C53 C 0.3665(4) 0.2301(3) 0.8153(2) 0.0275(8) Uani 1 1 d . . . . .
H53 H 0.3138 0.2623 0.8414 0.033 Uiso 1 1 calc R U . . .
C54 C 0.4305(4) 0.1659(3) 0.8459(2) 0.0263(8) Uani 1 1 d . . . . .
C55 C 0.5122(4) 0.1237(3) 0.8069(2) 0.0278(8) Uani 1 1 d . . . . .
H55 H 0.5611 0.0814 0.8272 0.033 Uiso 1 1 calc R U . . .
C56 C 0.5211(3) 0.1442(2) 0.7385(2) 0.0237(7) Uani 1 1 d . . . . .
H56 H 0.5769 0.1152 0.7125 0.028 Uiso 1 1 calc R U . . .
C61 C 0.6171(5) 0.1903(4) 1.1038(2) 0.0473(12) Uani 1 1 d . . . . .
C62 C 0.7051(5) 0.2463(4) 1.0745(3) 0.0548(14) Uani 1 1 d . . . . .
H62 H 0.7943 0.2824 1.1011 0.066 Uiso 1 1 calc R U . . .
C63 C 0.6411(4) 0.2407(3) 1.0003(2) 0.0450(11) Uani 1 1 d . . . . .
C64 C 0.5119(4) 0.1775(3) 0.9837(2) 0.0322(9) Uani 1 1 d . . . . .
C65 C 0.4114(4) 0.1385(3) 0.9172(2) 0.0284(8) Uani 1 1 d . . . . .
C66 C 0.2952(4) 0.0703(3) 0.9135(2) 0.0287(8) Uani 1 1 d . . . . .
C67 C 0.1864(4) 0.0154(3) 0.8517(2) 0.0341(9) Uani 1 1 d . . . . .
C68 C 0.1079(5) -0.0445(3) 0.8819(2) 0.0433(11) Uani 1 1 d . . . . .
H68 H 0.0279 -0.0900 0.8546 0.052 Uiso 1 1 calc R U . . .
C69 C 0.1645(5) -0.0277(3) 0.9595(2) 0.0412(10) Uani 1 1 d . . . . .
C71 C 0.7009(5) 0.2957(4) 0.9494(3) 0.0635(15) Uani 1 1 d . . . . .
H71A H 0.7872 0.3386 0.9786 0.095 Uiso 1 1 calc R U . . .
H71B H 0.6339 0.3296 0.9271 0.095 Uiso 1 1 calc R U . . .
H71C H 0.7203 0.2543 0.9096 0.095 Uiso 1 1 calc R U . . .
C72 C 0.6418(5) 0.1772(4) 1.1836(2) 0.0513(13) Uani 1 1 d . . . . .
H72A H 0.6021 0.2205 1.2119 0.077 Uiso 1 1 calc R U . . .
H72B H 0.7419 0.1880 1.2065 0.077 Uiso 1 1 calc R U . . .
H72C H 0.5974 0.1147 1.1845 0.077 Uiso 1 1 calc R U . . .
C73 C 0.1604(4) 0.0162(3) 0.7693(2) 0.0402(10) Uani 1 1 d . . . . .
H73A H 0.0785 -0.0315 0.7414 0.060 Uiso 1 1 calc R U . . .
H73B H 0.2415 0.0046 0.7524 0.060 Uiso 1 1 calc R U . . .
H73C H 0.1443 0.0759 0.7606 0.060 Uiso 1 1 calc R U . . .
C74 C 0.1137(5) -0.0761(3) 1.0152(3) 0.0552(13) Uani 1 1 d . . . . .
H74A H 0.1843 -0.1070 1.0387 0.083 Uiso 1 1 calc R U . . .
H74B H 0.0275 -0.1214 0.9897 0.083 Uiso 1 1 calc R U . . .
H74C H 0.0961 -0.0318 1.0537 0.083 Uiso 1 1 calc R U . . .
C1S C 0.0119(9) 0.4099(5) 0.8926(5) 0.122(2) Uani 1 1 d D U . . .
H1S H 0.0191 0.4735 0.9080 0.146 Uiso 1 1 calc R U . . .
C2S C -0.0735(9) 0.3627(5) 0.8202(4) 0.122(2) Uani 1 1 d D U . . .
H2S H -0.1304 0.3921 0.7882 0.146 Uiso 1 1 calc R U . . .
C3S C -0.0690(7) 0.2720(5) 0.7990(4) 0.0947(17) Uani 1 1 d D U . . .
H3S H -0.1120 0.2427 0.7483 0.114 Uiso 1 1 calc R U . . .
C4S C -0.0070(7) 0.2223(5) 0.8460(4) 0.0854(15) Uani 1 1 d D U . . .
H4S H -0.0193 0.1582 0.8310 0.102 Uiso 1 1 calc R U . . .
C5S C 0.0769(7) 0.2693(5) 0.9184(4) 0.0893(16) Uani 1 1 d D U . . .
H5S H 0.1270 0.2372 0.9510 0.107 Uiso 1 1 calc R U . . .
C6S C 0.0854(8) 0.3619(5) 0.9414(5) 0.109(2) Uani 1 1 d D U . . .
H6S H 0.1407 0.3929 0.9898 0.131 Uiso 1 1 calc R U . . .
C13S C 0.4918(11) 0.5726(7) 0.9194(5) 0.137(3) Uani 1 1 d D U . . .
H13S H 0.5202 0.5804 0.9724 0.164 Uiso 1 1 calc R U . . .
C14S C 0.3756(10) 0.5037(6) 0.8782(6) 0.135(2) Uani 1 1 d D U . . .
H14S H 0.3226 0.4666 0.9027 0.161 Uiso 1 1 calc R U . . .
C15S C 0.3393(9) 0.4910(5) 0.7975(5) 0.125(2) Uani 1 1 d D U . . .
H15S H 0.2640 0.4437 0.7676 0.150 Uiso 1 1 calc R U . . .
C16S C 0.4148(8) 0.5478(6) 0.7658(5) 0.1069(19) Uani 1 1 d D U . . .
H16S H 0.3929 0.5405 0.7128 0.128 Uiso 1 1 calc R U . . .
C17S C 0.5221(8) 0.6154(6) 0.8092(4) 0.1045(19) Uani 1 1 d D U . . .
H17S H 0.5701 0.6559 0.7849 0.125 Uiso 1 1 calc R U . . .
C18S C 0.5647(9) 0.6289(6) 0.8837(5) 0.117(2) Uani 1 1 d D U . . .
H18S H 0.6428 0.6758 0.9113 0.140 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 F1 1.372(5) . ?
B1 F2 1.408(5) . ?
B1 N5 1.547(6) . ?
B1 N4 1.551(6) . ?
Ir1 C20 2.010(3) . ?
Ir1 C40 2.011(3) . ?
Ir1 N2 2.054(3) . ?
Ir1 N1 2.066(3) . ?
Ir1 N3 2.183(3) . ?
Ir1 Cl1 2.4396(8) . ?
S1 C26 1.736(4) . ?
S1 C27 1.739(3) . ?
S2 C47 1.746(3) . ?
S2 C46 1.752(4) . ?
N1 C12 1.340(4) . ?
N1 C16 1.385(4) . ?
N2 C32 1.344(5) . ?
N2 C36 1.372(4) . ?
N3 C52 1.349(4) . ?
N3 C56 1.353(4) . ?
N4 C61 1.350(5) . ?
N4 C64 1.398(5) . ?
N5 C69 1.349(5) . ?
N5 C66 1.394(4) . ?
C12 C13 1.378(5) . ?
C13 C14 1.391(5) . ?
C14 C15 1.392(5) . ?
C15 C16 1.390(5) . ?
C16 C27 1.430(4) . ?
C20 C27 1.378(4) . ?
C20 C21 1.433(4) . ?
C21 C22 1.410(5) . ?
C21 C26 1.426(4) . ?
C22 C23 1.371(5) . ?
C23 C24 1.387(5) . ?
C24 C25 1.375(6) . ?
C25 C26 1.395(5) . ?
C32 C33 1.386(5) . ?
C33 C34 1.389(6) . ?
C34 C35 1.374(6) . ?
C35 C36 1.394(5) . ?
C36 C47 1.435(5) . ?
C40 C47 1.373(5) . ?
C40 C41 1.455(5) . ?
C41 C42 1.396(5) . ?
C41 C46 1.414(5) . ?
C42 C43 1.376(5) . ?
C43 C44 1.409(5) . ?
C44 C45 1.374(6) . ?
C45 C46 1.384(5) . ?
C52 C53 1.380(5) . ?
C53 C54 1.386(5) . ?
C54 C55 1.399(5) . ?
C54 C65 1.498(5) . ?
C55 C56 1.380(5) . ?
C61 C62 1.385(6) . ?
C61 C72 1.506(6) . ?
C62 C63 1.374(6) . ?
C63 C64 1.419(6) . ?
C63 C71 1.515(6) . ?
C64 C65 1.386(5) . ?
C65 C66 1.405(5) . ?
C66 C67 1.430(5) . ?
C67 C68 1.374(5) . ?
C67 C73 1.505(5) . ?
C68 C69 1.398(6) . ?
C69 C74 1.496(6) . ?
C1S C6S 1.414(9) . ?
C1S C2S 1.432(8) . ?
C2S C3S 1.386(8) . ?
C3S C4S 1.361(8) . ?
C4S C5S 1.426(8) . ?
C5S C6S 1.388(8) . ?
C13S C18S 1.378(9) . ?
C13S C14S 1.407(10) . ?
C14S C15S 1.443(9) . ?
C15S C16S 1.346(9) . ?
C16S C17S 1.359(9) . ?
C17S C18S 1.333(8) . ?

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 B1 F2 109.3(3) . . ?
F1 B1 N5 110.7(4) . . ?
F2 B1 N5 109.0(3) . . ?
F1 B1 N4 111.7(3) . . ?
F2 B1 N4 109.5(4) . . ?
N5 B1 N4 106.5(3) . . ?
C20 Ir1 C40 92.88(12) . . ?
C20 Ir1 N2 99.89(12) . . ?
C40 Ir1 N2 80.02(13) . . ?
C20 Ir1 N1 80.01(12) . . ?
C40 Ir1 N1 100.29(12) . . ?
N2 Ir1 N1 179.68(10) . . ?
C20 Ir1 N3 88.10(11) . . ?
C40 Ir1 N3 178.00(12) . . ?
N2 Ir1 N3 98.10(11) . . ?
N1 Ir1 N3 81.60(10) . . ?
C20 Ir1 Cl1 174.94(9) . . ?
C40 Ir1 Cl1 90.26(9) . . ?
N2 Ir1 Cl1 84.55(7) . . ?
N1 Ir1 Cl1 95.54(7) . . ?
N3 Ir1 Cl1 88.88(7) . . ?
C26 S1 C27 89.97(16) . . ?
C47 S2 C46 89.76(17) . . ?
C12 N1 C16 119.3(3) . . ?
C12 N1 Ir1 126.0(2) . . ?
C16 N1 Ir1 114.3(2) . . ?
C32 N2 C36 119.0(3) . . ?
C32 N2 Ir1 125.4(2) . . ?
C36 N2 Ir1 115.4(2) . . ?
C52 N3 C56 117.1(3) . . ?
C52 N3 Ir1 122.4(2) . . ?
C56 N3 Ir1 118.9(2) . . ?
C61 N4 C64 107.7(4) . . ?
C61 N4 B1 127.5(3) . . ?
C64 N4 B1 124.4(3) . . ?
C69 N5 C66 108.0(3) . . ?
C69 N5 B1 126.9(3) . . ?
C66 N5 B1 125.0(3) . . ?
N1 C12 C13 122.2(3) . . ?
C12 C13 C14 119.7(3) . . ?
C13 C14 C15 118.6(3) . . ?
C16 C15 C14 119.9(3) . . ?
N1 C16 C15 120.3(3) . . ?
N1 C16 C27 112.5(3) . . ?
C15 C16 C27 127.2(3) . . ?
C27 C20 C21 110.1(3) . . ?
C27 C20 Ir1 113.0(2) . . ?
C21 C20 Ir1 136.5(2) . . ?
C22 C21 C26 117.5(3) . . ?
C22 C21 C20 129.8(3) . . ?
C26 C21 C20 112.7(3) . . ?
C23 C22 C21 119.9(3) . . ?
C22 C23 C24 121.6(4) . . ?
C25 C24 C23 120.7(4) . . ?
C24 C25 C26 118.7(3) . . ?
C25 C26 C21 121.6(3) . . ?
C25 C26 S1 126.6(3) . . ?
C21 C26 S1 111.9(2) . . ?
C20 C27 C16 118.6(3) . . ?
C20 C27 S1 115.3(2) . . ?
C16 C27 S1 126.0(2) . . ?
N2 C32 C33 122.2(4) . . ?
C32 C33 C34 119.0(4) . . ?
C35 C34 C33 119.3(4) . . ?
C34 C35 C36 119.9(4) . . ?
N2 C36 C35 120.6(3) . . ?
N2 C36 C47 112.2(3) . . ?
C35 C36 C47 127.2(3) . . ?
C47 C40 C41 109.7(3) . . ?
C47 C40 Ir1 113.3(3) . . ?
C41 C40 Ir1 136.9(2) . . ?
C42 C41 C46 117.2(3) . . ?
C42 C41 C40 129.9(3) . . ?
C46 C41 C40 112.9(3) . . ?
C43 C42 C41 121.1(3) . . ?
C42 C43 C44 120.1(4) . . ?
C45 C44 C43 120.6(4) . . ?
C44 C45 C46 118.6(4) . . ?
C45 C46 C41 122.4(4) . . ?
C45 C46 S2 125.7(3) . . ?
C41 C46 S2 111.9(3) . . ?
C40 C47 C36 118.7(3) . . ?
C40 C47 S2 115.7(3) . . ?
C36 C47 S2 125.6(3) . . ?
N3 C52 C53 123.3(3) . . ?
C52 C53 C54 119.4(3) . . ?
C53 C54 C55 117.9(3) . . ?
C53 C54 C65 122.5(3) . . ?
C55 C54 C65 119.6(3) . . ?
C56 C55 C54 119.3(3) . . ?
N3 C56 C55 122.9(3) . . ?
N4 C61 C62 109.7(4) . . ?
N4 C61 C72 123.3(4) . . ?
C62 C61 C72 127.0(4) . . ?
C63 C62 C61 108.3(4) . . ?
C62 C63 C64 106.8(4) . . ?
C62 C63 C71 124.4(4) . . ?
C64 C63 C71 128.8(4) . . ?
C65 C64 N4 119.9(4) . . ?
C65 C64 C63 132.3(4) . . ?
N4 C64 C63 107.5(3) . . ?
C64 C65 C66 122.1(3) . . ?
C64 C65 C54 119.3(3) . . ?
C66 C65 C54 118.5(3) . . ?
N5 C66 C65 119.6(3) . . ?
N5 C66 C67 108.2(3) . . ?
C65 C66 C67 132.1(3) . . ?
C68 C67 C66 105.7(4) . . ?
C68 C67 C73 124.6(4) . . ?
C66 C67 C73 129.7(4) . . ?
C67 C68 C69 109.1(4) . . ?
N5 C69 C68 109.0(4) . . ?
N5 C69 C74 123.1(4) . . ?
C68 C69 C74 127.9(4) . . ?
C6S C1S C2S 120.1(7) . . ?
C3S C2S C1S 116.7(7) . . ?
C4S C3S C2S 124.3(7) . . ?
C3S C4S C5S 118.1(7) . . ?
C6S C5S C4S 120.2(7) . . ?
C5S C6S C1S 119.9(7) . . ?
C18S C13S C14S 120.7(9) . . ?
C13S C14S C15S 118.1(8) . . ?
C16S C15S C14S 118.5(9) . . ?
C15S C16S C17S 120.2(8) . . ?
C18S C17S C16S 124.5(8) . . ?
C17S C18S C13S 117.8(9) . . ?

_refine_diff_density_max         1.958
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.139




