# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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. 
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data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2070088'
loop_
_audit_author_name
_audit_author_address
'Liviu Mirica'
;University of Illinois at Urbana Champaign
United States of America
;
_audit_update_record             
;
2021-07-19 deposited with the CCDC.	2024-08-02 downloaded from the CCDC.
;
_audit_creation_date             2020-08-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H22 Ir N4 S2, C H Cl3, B F4'
_chemical_formula_sum            'C31 H23 B Cl3 F4 Ir N4 S2'
_chemical_formula_weight         901.01
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7808(2)
_cell_length_b                   11.9226(3)
_cell_length_c                   15.5911(4)
_cell_angle_alpha                94.55
_cell_angle_beta                 92.96
_cell_angle_gamma                93.46
_cell_volume                     1621.51(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    92764
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.296
_cell_measurement_theta_min      2.607
_shelx_estimated_absorpt_T_max   0.454
_shelx_estimated_absorpt_T_min   0.308
_exptl_absorpt_coefficient_mu    4.546
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5025
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1001 before and 0.0498 after correction. The Ratio of minimum to maximum transmission is 0.6739. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.299
_exptl_crystal_size_min          0.206
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            119223
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.295
_diffrn_reflns_theta_min         2.246
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker D8 Venture'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CPAD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa/PhotonII CCD'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_radiation_monochromator  multi-mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Ius microfocus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7935
_reflns_number_total             8069
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.238
_refine_diff_density_min         -1.683
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         8069
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0255
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0363P)²+5.6485P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0721
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B1-F1 \\sim B1-F3
 with sigma of 0.02
 F1A-B1 \\sim F1-B1 \\sim F3A-B1 \\sim F3-B1 \\sim F4A-B1 \\sim F4-B1 \\sim
F2A-B1 \\sim F2-B1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F2A \\sim F2 \\sim F3 \\sim F3A \\sim F1A \\sim F1 \\sim F4A \\sim F4: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(F4A)=Sof(F2A)=Sof(F1A)=Sof(F3A)=1-FVAR(1)
 Sof(F1)=Sof(F3)=Sof(F2)=Sof(F4)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C31(H31)
5.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C2(H2), C5(H5), C18(H18), C25(H25), C3(H3),
 C4(H4), C24(H24), C22(H22), C23(H23), C12(H12), C10(H10), C9(H9), C11(H11)
5.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.53190(2) 0.22951(2) 0.76258(2) 0.01761(5) Uani 1 1 d . . . . .
S2 S 0.70212(11) 0.02123(7) 0.97050(5) 0.02586(17) Uani 1 1 d . . . . .
S1 S 0.29925(12) 0.52421(7) 0.66653(6) 0.02944(18) Uani 1 1 d . . . . .
Cl1 Cl 0.81014(15) -0.15851(12) 0.71018(8) 0.0522(3) Uani 1 1 d . . . . .
Cl2 Cl 1.03965(18) -0.09236(12) 0.84511(10) 0.0605(3) Uani 1 1 d . . . . .
Cl3 Cl 0.9360(2) -0.32645(12) 0.81050(11) 0.0671(4) Uani 1 1 d . . . . .
N2 N 0.5708(3) 0.0986(2) 0.83832(18) 0.0195(5) Uani 1 1 d . . . . .
N4 N 0.4328(3) 0.1421(2) 0.64564(19) 0.0244(6) Uani 1 1 d . . . . .
N3 N 0.7471(3) 0.1936(3) 0.71368(19) 0.0240(6) Uani 1 1 d . . . . .
N1 N 0.4849(3) 0.3728(2) 0.70300(19) 0.0219(5) Uani 1 1 d . . . . .
F1 F 0.8344(17) 0.2846(10) 0.3998(7) 0.043(2) Uani 0.576(10) 1 d D U P A 1
C14 C 0.6280(4) 0.3168(3) 0.8692(2) 0.0201(6) Uani 1 1 d . . . . .
F3 F 0.7241(16) 0.1902(18) 0.5042(13) 0.054(3) Uani 0.576(10) 1 d D U P A 1
C1 C 0.3267(4) 0.2570(3) 0.8082(2) 0.0203(6) Uani 1 1 d . . . . .
C19 C 0.6816(4) 0.2501(3) 0.9339(2) 0.0216(6) Uani 1 1 d . . . . .
C6 C 0.2532(4) 0.3467(3) 0.7739(2) 0.0226(6) Uani 1 1 d . . . . .
C26 C 0.5390(4) -0.0181(3) 0.8271(2) 0.0218(6) Uani 1 1 d . . . . .
C15 C 0.6497(4) 0.4340(3) 0.8867(2) 0.0255(7) Uani 1 1 d . . . . .
H15 H 0.6155 0.4822 0.8451 0.031 Uiso 1 1 calc R . . . .
C16 C 0.7207(5) 0.4806(3) 0.9643(3) 0.0315(8) Uani 1 1 d . . . . .
H16 H 0.7337 0.5602 0.9751 0.038 Uiso 1 1 calc R . . . .
C20 C 0.6501(4) 0.1304(3) 0.9113(2) 0.0213(6) Uani 1 1 d . . . . .
C7 C 0.3462(4) 0.4067(3) 0.7162(2) 0.0232(6) Uani 1 1 d . . . . .
C29 C 0.3837(4) 0.1159(3) 0.5772(2) 0.0270(7) Uani 1 1 d . . . . .
C17 C 0.7731(5) 0.4121(3) 1.0267(3) 0.0322(8) Uani 1 1 d . . . . .
H17 H 0.8221 0.4451 1.0792 0.039 Uiso 1 1 calc R . . . .
C21 C 0.6045(4) -0.0748(3) 0.8940(2) 0.0243(6) Uani 1 1 d . . . . .
C2 C 0.2484(4) 0.1989(3) 0.8692(2) 0.0257(7) Uani 1 1 d . . . . .
H2 H 0.2932 0.1374 0.8936 0.031 Uiso 1 1 calc R . . . .
C5 C 0.1089(4) 0.3766(3) 0.7976(3) 0.0280(7) Uani 1 1 d . . . . .
H5 H 0.0612 0.4361 0.7719 0.034 Uiso 1 1 calc R . . . .
C18 C 0.7536(4) 0.2961(3) 1.0117(2) 0.0286(7) Uani 1 1 d . . . . .
H18 H 0.7886 0.2486 1.0537 0.034 Uiso 1 1 calc R . . . .
C25 C 0.4487(4) -0.0774(3) 0.7607(2) 0.0260(7) Uani 1 1 d . . . . .
H25 H 0.4030 -0.0396 0.7156 0.031 Uiso 1 1 calc R . . . .
C3 C 0.1066(4) 0.2301(3) 0.8944(3) 0.0311(8) Uani 1 1 d . . . . .
H3 H 0.0566 0.1905 0.9366 0.037 Uiso 1 1 calc R . . . .
C8 C 0.4813(5) 0.5337(3) 0.6271(2) 0.0286(7) Uani 1 1 d . . . . .
C13 C 0.5668(4) 0.4446(3) 0.6528(2) 0.0257(7) Uani 1 1 d . . . . .
C4 C 0.0364(4) 0.3188(3) 0.8586(3) 0.0314(8) Uani 1 1 d . . . . .
H4 H -0.0609 0.3393 0.8761 0.038 Uiso 1 1 calc R . . . .
C27 C 0.8596(5) 0.1590(3) 0.6947(3) 0.0308(8) Uani 1 1 d . . . . .
C24 C 0.4272(5) -0.1933(3) 0.7622(3) 0.0298(7) Uani 1 1 d . . . . .
H24 H 0.3655 -0.2354 0.7175 0.036 Uiso 1 1 calc R . . . .
C28 C 1.0050(5) 0.1184(4) 0.6700(3) 0.0384(9) Uani 1 1 d . . . . .
H28A H 0.9869 0.0546 0.6262 0.058 Uiso 1 1 calc GR . . . .
H28B H 1.0606 0.0941 0.7206 0.058 Uiso 1 1 calc GR . . . .
H28C H 1.0657 0.1791 0.6463 0.058 Uiso 1 1 calc GR . . . .
C22 C 0.5841(5) -0.1911(3) 0.8951(2) 0.0294(7) Uani 1 1 d . . . . .
H22 H 0.6296 -0.2292 0.9401 0.035 Uiso 1 1 calc R . . . .
C23 C 0.4949(5) -0.2496(3) 0.8282(3) 0.0321(8) Uani 1 1 d . . . . .
H23 H 0.4795 -0.3292 0.8272 0.039 Uiso 1 1 calc R . . . .
C30 C 0.3244(6) 0.0821(4) 0.4905(3) 0.0394(9) Uani 1 1 d . . . . .
H30A H 0.3917 0.1148 0.4495 0.059 Uiso 1 1 calc GR . . . .
H30B H 0.2217 0.1088 0.4820 0.059 Uiso 1 1 calc GR . . . .
H30C H 0.3194 -0.0003 0.4809 0.059 Uiso 1 1 calc GR . . . .
B1 B 0.8552(5) 0.2057(4) 0.4587(3) 0.0353(10) Uani 1 1 d D . . . .
C12 C 0.7160(5) 0.4365(3) 0.6294(3) 0.0318(8) Uani 1 1 d . . . . .
H12 H 0.7743 0.3765 0.6462 0.038 Uiso 1 1 calc R . . . .
C10 C 0.6916(6) 0.6063(3) 0.5550(3) 0.0404(10) Uani 1 1 d . . . . .
H10 H 0.7367 0.6611 0.5215 0.049 Uiso 1 1 calc R . . . .
C9 C 0.5434(6) 0.6151(3) 0.5770(3) 0.0377(9) Uani 1 1 d . . . . .
H9 H 0.4851 0.6744 0.5588 0.045 Uiso 1 1 calc R . . . .
C11 C 0.7782(6) 0.5187(4) 0.5805(3) 0.0384(9) Uani 1 1 d . . . . .
H11 H 0.8807 0.5153 0.5643 0.046 Uiso 1 1 calc R . . . .
C31 C 0.9735(6) -0.1987(5) 0.7647(4) 0.0486(11) Uani 1 1 d . . . . .
H31 H 1.0548 -0.2091 0.7226 0.058 Uiso 1 1 calc R . . . .
F2 F 0.9539(7) 0.2799(7) 0.5233(4) 0.0602(18) Uani 0.576(10) 1 d D U P A 1
F4 F 0.9296(9) 0.1117(5) 0.4448(5) 0.064(2) Uani 0.576(10) 1 d D U P A 1
F4A F 0.8375(11) 0.1001(5) 0.3960(6) 0.054(2) Uani 0.424(10) 1 d D U P A 2
F2A F 0.9807(14) 0.2033(12) 0.5029(9) 0.100(4) Uani 0.424(10) 1 d D U P A 2
F1A F 0.857(3) 0.2654(18) 0.3866(12) 0.070(5) Uani 0.424(10) 1 d D U P A 2
F3A F 0.708(2) 0.191(3) 0.486(2) 0.082(8) Uani 0.424(10) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N2 2.064(3) . ?
Ir1 N4 2.143(3) . ?
Ir1 N3 2.128(3) . ?
Ir1 N1 2.061(3) . ?
Ir1 C14 2.008(3) . ?
Ir1 C1 2.007(3) . ?
S2 C20 1.724(3) . ?
S2 C21 1.740(4) . ?
S1 C7 1.715(3) . ?
S1 C8 1.743(4) . ?
Cl1 C31 1.741(5) . ?
Cl2 C31 1.761(5) . ?
Cl3 C31 1.753(6) . ?
N2 C26 1.398(4) . ?
N2 C20 1.320(4) . ?
N4 C29 1.143(5) . ?
N3 C27 1.137(5) . ?
N1 C7 1.328(5) . ?
N1 C13 1.397(5) . ?
F1 B1 1.379(8) . ?
C14 C19 1.412(5) . ?
C14 C15 1.402(5) . ?
F3 B1 1.393(9) . ?
C1 C6 1.409(5) . ?
C1 C2 1.403(5) . ?
C19 C20 1.449(5) . ?
C19 C18 1.396(5) . ?
C6 C7 1.447(5) . ?
C6 C5 1.396(5) . ?
C26 C21 1.405(5) . ?
C26 C25 1.390(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(6) . ?
C29 C30 1.442(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(5) . ?
C21 C22 1.389(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.377(6) . ?
C18 H18 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.386(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(6) . ?
C8 C13 1.410(5) . ?
C8 C9 1.396(5) . ?
C13 C12 1.385(6) . ?
C4 H4 0.9500 . ?
C27 C28 1.452(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.399(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.386(6) . ?
C23 H23 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
B1 F2 1.492(7) . ?
B1 F4 1.340(6) . ?
B1 F4A 1.527(8) . ?
B1 F2A 1.273(9) . ?
B1 F1A 1.378(12) . ?
B1 F3A 1.385(13) . ?
C12 H12 0.9500 . ?
C12 C11 1.390(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.370(7) . ?
C10 C11 1.400(7) . ?
C9 H9 0.9500 . ?
C11 H11 0.9500 . ?
C31 H31 1.0000 . ?

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
N2 Ir1 N4 102.11(11) . . ?
N2 Ir1 N3 84.20(11) . . ?
N3 Ir1 N4 86.14(12) . . ?
N1 Ir1 N2 171.77(11) . . ?
N1 Ir1 N4 84.46(11) . . ?
N1 Ir1 N3 101.34(12) . . ?
C14 Ir1 N2 80.10(12) . . ?
C14 Ir1 N4 177.53(12) . . ?
C14 Ir1 N3 93.02(12) . . ?
C14 Ir1 N1 93.44(12) . . ?
C1 Ir1 N2 94.26(12) . . ?
C1 Ir1 N4 92.62(12) . . ?
C1 Ir1 N3 177.77(12) . . ?
C1 Ir1 N1 80.37(13) . . ?
C1 Ir1 C14 88.29(13) . . ?
C20 S2 C21 89.83(16) . . ?
C7 S1 C8 89.45(18) . . ?
C26 N2 Ir1 133.9(2) . . ?
C20 N2 Ir1 113.6(2) . . ?
C20 N2 C26 112.4(3) . . ?
C29 N4 Ir1 166.5(3) . . ?
C27 N3 Ir1 168.8(3) . . ?
C7 N1 Ir1 113.4(2) . . ?
C7 N1 C13 111.9(3) . . ?
C13 N1 Ir1 134.7(2) . . ?
C19 C14 Ir1 114.9(2) . . ?
C15 C14 Ir1 128.5(3) . . ?
C15 C14 C19 116.7(3) . . ?
C6 C1 Ir1 114.9(2) . . ?
C2 C1 Ir1 128.5(3) . . ?
C2 C1 C6 116.6(3) . . ?
C14 C19 C20 112.8(3) . . ?
C18 C19 C14 122.9(3) . . ?
C18 C19 C20 124.3(3) . . ?
C1 C6 C7 112.9(3) . . ?
C5 C6 C1 122.5(3) . . ?
C5 C6 C7 124.5(3) . . ?
N2 C26 C21 112.8(3) . . ?
C25 C26 N2 126.7(3) . . ?
C25 C26 C21 120.4(3) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.0(3) . . ?
C17 C16 H16 119.5 . . ?
N2 C20 S2 114.7(2) . . ?
N2 C20 C19 118.0(3) . . ?
C19 C20 S2 127.3(3) . . ?
N1 C7 S1 115.5(3) . . ?
N1 C7 C6 118.2(3) . . ?
C6 C7 S1 126.3(3) . . ?
N4 C29 C30 179.0(4) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(3) . . ?
C18 C17 H17 120.1 . . ?
C26 C21 S2 110.3(3) . . ?
C22 C21 S2 128.3(3) . . ?
C22 C21 C26 121.4(3) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 H2 119.5 . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.3(3) . . ?
C4 C5 H5 120.3 . . ?
C19 C18 H18 120.6 . . ?
C17 C18 C19 118.8(3) . . ?
C17 C18 H18 120.6 . . ?
C26 C25 H25 120.9 . . ?
C24 C25 C26 118.1(3) . . ?
C24 C25 H25 120.9 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C13 C8 S1 110.6(3) . . ?
C9 C8 S1 128.1(3) . . ?
C9 C8 C13 121.3(4) . . ?
N1 C13 C8 112.5(3) . . ?
C12 C13 N1 127.1(3) . . ?
C12 C13 C8 120.4(3) . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N3 C27 C28 178.2(4) . . ?
C25 C24 H24 119.4 . . ?
C25 C24 C23 121.2(4) . . ?
C23 C24 H24 119.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C22 H22 121.2 . . ?
C23 C22 C21 117.7(3) . . ?
C23 C22 H22 121.2 . . ?
C24 C23 H23 119.4 . . ?
C22 C23 C24 121.2(3) . . ?
C22 C23 H23 119.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F1 B1 F3 110.3(12) . . ?
F1 B1 F2 97.0(8) . . ?
F3 B1 F2 100.6(9) . . ?
F4 B1 F1 125.0(7) . . ?
F4 B1 F3 113.6(10) . . ?
F4 B1 F2 105.7(5) . . ?
F2A B1 F4A 107.9(8) . . ?
F2A B1 F1A 117.4(14) . . ?
F2A B1 F3A 128.1(18) . . ?
F1A B1 F4A 86.1(11) . . ?
F1A B1 F3A 110.7(19) . . ?
F3A B1 F4A 93.3(15) . . ?
C13 C12 H12 120.9 . . ?
C13 C12 C11 118.2(4) . . ?
C11 C12 H12 120.9 . . ?
C9 C10 H10 119.1 . . ?
C9 C10 C11 121.8(4) . . ?
C11 C10 H10 119.1 . . ?
C8 C9 H9 121.2 . . ?
C10 C9 C8 117.5(4) . . ?
C10 C9 H9 121.2 . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
Cl1 C31 Cl2 109.8(3) . . ?
Cl1 C31 Cl3 110.7(3) . . ?
Cl1 C31 H31 108.7 . . ?
Cl2 C31 H31 108.7 . . ?
Cl3 C31 Cl2 110.2(3) . . ?
Cl3 C31 H31 108.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
