# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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. 
# 
#######################################################################

data_agd_3_sq
_database_code_depnum_ccdc_archive 'CCDC 2278181'
loop_
_audit_author_name
_audit_author_address
'Bihai Tong'
;Anhui University of Technology
China
;
_audit_update_record             
;
2023-06-30 deposited with the CCDC.	2024-04-02 downloaded from the CCDC.
;
_audit_creation_date             2022-12-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C63 H24 F27 Ir1 N6 S3, 0.5[CH2Cl2], 1[0], 1[CH2Cl2], 0.5[CH2Cl2]'
_chemical_formula_sum            'C65 H28 Cl4 F27 Ir N6 S3'
_chemical_formula_weight         1836.11
_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'
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'
H H 0.0000 0.0000 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   17.0640(6)
_cell_length_b                   17.0640(6)
_cell_length_c                   42.016(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     10595.2(11)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      26.21
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.247
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0743 before and 0.0559 after correction.
The Ratio of minimum to maximum transmission is 0.8095.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5376
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            52585
_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         27.471
_diffrn_reflns_theta_min         2.379
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4799
_reflns_number_total             5415
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.309
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0652P)²+38.9342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1189
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C8(H8), C10(H10), C13(H13), C14(H14), C16(H16)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.333333 0.666667 0.37125(2) 0.04216(10) Uani 1 3 d S T P . .
S1 S 0.65205(9) 1.00603(10) 0.34123(3) 0.0731(4) Uani 1 1 d . . . . .
F1 F 0.5249(3) 0.4555(3) 0.22732(11) 0.0993(12) Uani 1 1 d . . . . .
F2 F 0.5946(5) 1.1036(3) 0.42819(15) 0.189(3) Uani 1 1 d . . . . .
F3 F 0.4773(3) 1.0669(4) 0.4559(2) 0.177(3) Uani 1 1 d . . . . .
F4 F 0.6342(7) 0.7378(4) 0.16579(11) 0.257(6) Uani 1 1 d . . . . .
F5 F 0.4014(3) 0.4414(3) 0.24265(14) 0.1312(18) Uani 1 1 d . . . . .
F6 F 0.6639(5) 0.8585(4) 0.18833(13) 0.161(3) Uani 1 1 d . . . . .
F7 F 0.5740(4) 1.0387(4) 0.46915(14) 0.151(2) Uani 1 1 d . . . . .
F8 F 0.4990(5) 0.4584(3) 0.27692(11) 0.144(2) Uani 1 1 d . . . . .
F9 F 0.7400(6) 0.8097(7) 0.1916(2) 0.228(5) Uani 1 1 d . . . . .
N1 N 0.4501(2) 0.7484(2) 0.34462(8) 0.0459(7) Uani 1 1 d . . . . .
N2 N 0.4672(2) 0.7152(3) 0.31816(8) 0.0513(8) Uani 1 1 d . . . . .
C1 C 0.3864(3) 0.7830(3) 0.39633(10) 0.0452(8) Uani 1 1 d . . . . .
C2 C 0.5763(3) 0.8929(3) 0.33570(11) 0.0538(10) Uani 1 1 d . . . . .
C3 C 0.3991(4) 0.8830(3) 0.44005(12) 0.0617(11) Uani 1 1 d . . . . .
H3 H 0.375161 0.892661 0.459103 0.074 Uiso 1 1 calc R U . . .
C4 C 0.6041(4) 0.7257(4) 0.21919(12) 0.0697(14) Uani 1 1 d . . . . .
C5 C 0.5731(4) 0.6343(4) 0.22003(12) 0.0676(13) Uani 1 1 d . . . . .
H5 H 0.582142 0.604626 0.202463 0.081 Uiso 1 1 calc R U . . .
C6 C 0.5176(3) 0.6296(4) 0.27307(11) 0.0621(12) Uani 1 1 d . . . . .
H6 H 0.487716 0.596124 0.291629 0.075 Uiso 1 1 calc R U . . .
C7 C 0.4796(3) 0.9512(3) 0.42765(12) 0.0589(11) Uani 1 1 d . . . . .
C8 C 0.5147(3) 0.9373(3) 0.40001(11) 0.0543(10) Uani 1 1 d . . . . .
H8 H 0.570389 0.984197 0.391804 0.065 Uiso 1 1 calc R U . . .
C9 C 0.5503(3) 0.7222(4) 0.27232(11) 0.0603(11) Uani 1 1 d . . . . .
C10 C 0.7161(4) 1.0065(5) 0.30949(14) 0.0852(19) Uani 1 1 d . . . . .
H10 H 0.770578 1.058630 0.303017 0.102 Uiso 1 1 calc R U . . .
C11 C 0.4685(3) 0.8544(3) 0.38403(10) 0.0459(8) Uani 1 1 d . . . . .
C12 C 0.5391(3) 0.7678(4) 0.30060(11) 0.0569(11) Uani 1 1 d . . . . .
C13 C 0.6818(3) 0.9260(5) 0.29472(14) 0.0749(16) Uani 1 1 d . . . . .
H13 H 0.709417 0.915179 0.276932 0.090 Uiso 1 1 calc R U . . .
C14 C 0.5927(4) 0.7701(4) 0.24450(12) 0.0685(13) Uani 1 1 d . . . . .
H14 H 0.613524 0.833060 0.243149 0.082 Uiso 1 1 calc R U . . .
C15 C 0.5006(3) 0.8346(3) 0.35446(10) 0.0473(9) Uani 1 1 d . . . . .
C16 C 0.3537(3) 0.8005(3) 0.42449(10) 0.0541(10) Uani 1 1 d . . . . .
H16 H 0.298474 0.754098 0.433203 0.065 Uiso 1 1 calc R U . . .
C17 C 0.4901(4) 0.4863(4) 0.24872(14) 0.0780(16) Uani 1 1 d . . . . .
C18 C 0.5277(3) 0.5856(4) 0.24745(11) 0.0628(12) Uani 1 1 d . . . . .
C19 C 0.6497(7) 0.7778(6) 0.18987(16) 0.103(3) Uani 1 1 d . . . . .
C20 C 0.5986(3) 0.8583(4) 0.30886(11) 0.0590(11) Uani 1 1 d . . . . .
C21 C 0.5270(4) 1.0396(4) 0.44442(17) 0.0798(16) 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
Ir1 N1 2.095(3) 2_665 ?
Ir1 N1 2.095(3) . ?
Ir1 N1 2.095(3) 3_565 ?
Ir1 C1 2.018(4) . ?
Ir1 C1 2.018(4) 3_565 ?
Ir1 C1 2.018(4) 2_665 ?
S1 C2 1.720(5) . ?
S1 C10 1.722(7) . ?
F1 C17 1.323(7) . ?
F2 C21 1.315(9) . ?
F3 C21 1.250(8) . ?
F4 C19 1.174(9) . ?
F5 C17 1.336(8) . ?
F6 C19 1.273(9) . ?
F7 C21 1.317(8) . ?
F8 C17 1.314(8) . ?
F9 C19 1.355(12) . ?
N1 N2 1.345(5) . ?
N1 C15 1.345(5) . ?
N2 C12 1.324(6) . ?
C1 C11 1.417(6) . ?
C1 C16 1.403(6) . ?
C2 C15 1.411(6) . ?
C2 C20 1.410(7) . ?
C3 H3 0.9500 . ?
C3 C7 1.383(7) . ?
C3 C16 1.386(6) . ?
C4 C5 1.376(8) . ?
C4 C14 1.375(8) . ?
C4 C19 1.490(7) . ?
C5 H5 0.9500 . ?
C5 C18 1.404(7) . ?
C6 H6 0.9500 . ?
C6 C9 1.390(8) . ?
C6 C18 1.372(7) . ?
C7 C8 1.381(7) . ?
C7 C21 1.485(7) . ?
C8 H8 0.9500 . ?
C8 C11 1.399(6) . ?
C9 C12 1.483(7) . ?
C9 C14 1.402(6) . ?
C10 H10 0.9500 . ?
C10 C13 1.345(9) . ?
C11 C15 1.464(6) . ?
C12 C20 1.403(7) . ?
C13 H13 0.9500 . ?
C13 C20 1.436(7) . ?
C14 H14 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.482(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
N1 Ir1 N1 94.14(13) . 3_565 ?
N1 Ir1 N1 94.14(13) 2_665 . ?
N1 Ir1 N1 94.14(13) 2_665 3_565 ?
C1 Ir1 N1 171.34(15) 3_565 2_665 ?
C1 Ir1 N1 91.96(14) 3_565 . ?
C1 Ir1 N1 171.34(14) 2_665 . ?
C1 Ir1 N1 79.28(16) . . ?
C1 Ir1 N1 79.28(16) 3_565 3_565 ?
C1 Ir1 N1 91.96(14) 2_665 3_565 ?
C1 Ir1 N1 171.34(14) . 3_565 ?
C1 Ir1 N1 91.96(14) . 2_665 ?
C1 Ir1 N1 79.28(16) 2_665 2_665 ?
C1 Ir1 C1 95.21(16) 2_665 3_565 ?
C1 Ir1 C1 95.21(16) . 3_565 ?
C1 Ir1 C1 95.21(16) . 2_665 ?
C2 S1 C10 91.1(3) . . ?
N2 N1 Ir1 119.7(3) . . ?
N2 N1 C15 124.0(3) . . ?
C15 N1 Ir1 116.1(3) . . ?
C12 N2 N1 119.9(4) . . ?
C11 C1 Ir1 114.8(3) . . ?
C16 C1 Ir1 128.2(3) . . ?
C16 C1 C11 116.9(4) . . ?
C15 C2 S1 128.7(4) . . ?
C20 C2 S1 111.6(3) . . ?
C20 C2 C15 119.7(4) . . ?
C7 C3 H3 120.2 . . ?
C7 C3 C16 119.5(5) . . ?
C16 C3 H3 120.2 . . ?
C5 C4 C19 119.2(5) . . ?
C14 C4 C5 121.6(5) . . ?
C14 C4 C19 119.1(6) . . ?
C4 C5 H5 120.7 . . ?
C4 C5 C18 118.5(5) . . ?
C18 C5 H5 120.7 . . ?
C9 C6 H6 119.5 . . ?
C18 C6 H6 119.5 . . ?
C18 C6 C9 121.1(5) . . ?
C3 C7 C21 118.9(5) . . ?
C8 C7 C3 120.4(4) . . ?
C8 C7 C21 120.7(5) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C11 120.3(4) . . ?
C11 C8 H8 119.9 . . ?
C6 C9 C12 119.6(4) . . ?
C6 C9 C14 118.6(5) . . ?
C14 C9 C12 121.8(5) . . ?
S1 C10 H10 123.2 . . ?
C13 C10 S1 113.6(4) . . ?
C13 C10 H10 123.2 . . ?
C1 C11 C15 115.7(4) . . ?
C8 C11 C1 120.6(4) . . ?
C8 C11 C15 123.7(4) . . ?
N2 C12 C9 114.2(5) . . ?
N2 C12 C20 121.5(4) . . ?
C20 C12 C9 124.3(4) . . ?
C10 C13 H13 123.8 . . ?
C10 C13 C20 112.4(5) . . ?
C20 C13 H13 123.8 . . ?
C4 C14 C9 119.9(5) . . ?
C4 C14 H14 120.0 . . ?
C9 C14 H14 120.0 . . ?
N1 C15 C2 117.3(4) . . ?
N1 C15 C11 113.8(4) . . ?
C2 C15 C11 128.9(4) . . ?
C1 C16 H16 118.8 . . ?
C3 C16 C1 122.3(4) . . ?
C3 C16 H16 118.8 . . ?
F1 C17 F5 104.3(5) . . ?
F1 C17 C18 114.0(5) . . ?
F5 C17 C18 111.6(6) . . ?
F8 C17 F1 108.2(6) . . ?
F8 C17 F5 105.5(6) . . ?
F8 C17 C18 112.6(5) . . ?
C5 C18 C17 120.1(5) . . ?
C6 C18 C5 120.2(5) . . ?
C6 C18 C17 119.7(5) . . ?
F4 C19 F6 116.8(8) . . ?
F4 C19 F9 99.2(8) . . ?
F4 C19 C4 117.8(8) . . ?
F6 C19 F9 90.3(8) . . ?
F6 C19 C4 116.6(6) . . ?
F9 C19 C4 110.0(7) . . ?
C2 C20 C13 111.1(5) . . ?
C12 C20 C2 117.4(4) . . ?
C12 C20 C13 131.5(5) . . ?
F2 C21 F7 97.6(6) . . ?
F2 C21 C7 113.8(6) . . ?
F3 C21 F2 111.5(7) . . ?
F3 C21 F7 103.4(7) . . ?
F3 C21 C7 115.8(5) . . ?
F7 C21 C7 112.8(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N1 N2 C12 177.4(3) . . . . ?
Ir1 N1 C15 C2 -175.7(3) . . . . ?
Ir1 N1 C15 C11 4.8(4) . . . . ?
Ir1 C1 C11 C8 -176.9(3) . . . . ?
Ir1 C1 C11 C15 2.3(5) . . . . ?
Ir1 C1 C16 C3 177.4(4) . . . . ?
S1 C2 C15 N1 178.5(3) . . . . ?
S1 C2 C15 C11 -2.1(7) . . . . ?
S1 C2 C20 C12 -176.5(3) . . . . ?
S1 C2 C20 C13 3.6(5) . . . . ?
S1 C10 C13 C20 0.5(7) . . . . ?
F1 C17 C18 C5 18.5(8) . . . . ?
F1 C17 C18 C6 -161.8(5) . . . . ?
F5 C17 C18 C5 -99.3(6) . . . . ?
F5 C17 C18 C6 80.4(7) . . . . ?
F8 C17 C18 C5 142.2(6) . . . . ?
F8 C17 C18 C6 -38.1(8) . . . . ?
N1 N2 C12 C9 179.4(4) . . . . ?
N1 N2 C12 C20 -0.2(6) . . . . ?
N2 N1 C15 C2 -0.3(6) . . . . ?
N2 N1 C15 C11 -179.8(3) . . . . ?
N2 C12 C20 C2 -3.4(7) . . . . ?
N2 C12 C20 C13 176.6(5) . . . . ?
C1 C11 C15 N1 -4.6(5) . . . . ?
C1 C11 C15 C2 175.9(4) . . . . ?
C2 S1 C10 C13 1.3(5) . . . . ?
C3 C7 C8 C11 0.9(7) . . . . ?
C3 C7 C21 F2 -170.0(6) . . . . ?
C3 C7 C21 F3 -38.9(9) . . . . ?
C3 C7 C21 F7 79.9(7) . . . . ?
C4 C5 C18 C6 -2.1(8) . . . . ?
C4 C5 C18 C17 177.6(5) . . . . ?
C5 C4 C14 C9 1.5(9) . . . . ?
C5 C4 C19 F4 22.5(14) . . . . ?
C5 C4 C19 F6 169.0(8) . . . . ?
C5 C4 C19 F9 -90.1(9) . . . . ?
C6 C9 C12 N2 -28.8(6) . . . . ?
C6 C9 C12 C20 150.8(5) . . . . ?
C6 C9 C14 C4 -2.4(8) . . . . ?
C7 C3 C16 C1 0.1(8) . . . . ?
C7 C8 C11 C1 -1.5(6) . . . . ?
C7 C8 C11 C15 179.3(4) . . . . ?
C8 C7 C21 F2 9.6(9) . . . . ?
C8 C7 C21 F3 140.7(7) . . . . ?
C8 C7 C21 F7 -100.5(7) . . . . ?
C8 C11 C15 N1 174.6(4) . . . . ?
C8 C11 C15 C2 -4.9(7) . . . . ?
C9 C6 C18 C5 1.1(8) . . . . ?
C9 C6 C18 C17 -178.5(5) . . . . ?
C9 C12 C20 C2 177.1(4) . . . . ?
C9 C12 C20 C13 -3.0(8) . . . . ?
C10 S1 C2 C15 175.5(4) . . . . ?
C10 S1 C2 C20 -2.8(4) . . . . ?
C10 C13 C20 C2 -2.7(6) . . . . ?
C10 C13 C20 C12 177.4(5) . . . . ?
C11 C1 C16 C3 -0.7(7) . . . . ?
C12 C9 C14 C4 178.0(5) . . . . ?
C14 C4 C5 C18 0.8(9) . . . . ?
C14 C4 C19 F4 -156.2(10) . . . . ?
C14 C4 C19 F6 -9.7(12) . . . . ?
C14 C4 C19 F9 91.1(9) . . . . ?
C14 C9 C12 N2 150.8(5) . . . . ?
C14 C9 C12 C20 -29.6(7) . . . . ?
C15 N1 N2 C12 2.1(6) . . . . ?
C15 C2 C20 C12 5.1(6) . . . . ?
C15 C2 C20 C13 -174.9(4) . . . . ?
C16 C1 C11 C8 1.4(6) . . . . ?
C16 C1 C11 C15 -179.4(4) . . . . ?
C16 C3 C7 C8 -0.2(8) . . . . ?
C16 C3 C7 C21 179.4(5) . . . . ?
C18 C6 C9 C12 -179.2(5) . . . . ?
C18 C6 C9 C14 1.1(8) . . . . ?
C19 C4 C5 C18 -177.9(6) . . . . ?
C19 C4 C14 C9 -179.8(6) . . . . ?
C20 C2 C15 N1 -3.4(6) . . . . ?
C20 C2 C15 C11 176.0(4) . . . . ?
C21 C7 C8 C11 -178.7(5) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 598 electrons were 
found in a volume of 2392Å³ in 4 voids per unit cell. 
This is consistent with the presence of 
0.5[CH2Cl2], 1[0], 1[CH2Cl2], 0.5[CH2Cl2] per Formula Unit 
which account for 504 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 562 143 '3 CH2Cl2'
2 0.000 0.000 0.500 238 57 '6 0'
3 0.333 0.667 0.667 559 142 '3 CH2Cl2'
4 0.333 0.667 0.167 237 57 '1.5 CH2Cl2'
5 0.667 0.333 0.333 559 142 '3 CH2Cl2'
6 0.667 0.333 0.833 237 57 '1.5 CH2Cl2'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
