# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_ga_220120b_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2154998'
loop_
_audit_author_name
_audit_author_address
'Chuan Yan'
;Fudan University
China
;
_audit_update_record             
;
2022-02-27 deposited with the CCDC.	2023-01-24 downloaded from the CCDC.
;
_audit_creation_date             2022-02-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H25 Cl8 N2'
_chemical_formula_sum            'C43 H25 Cl8 N2'
_chemical_formula_weight         853.25
_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 0.0148 0.0070 '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'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.1818(6)
_cell_length_b                   7.9814(4)
_cell_length_c                   39.7376(18)
_cell_angle_alpha                90
_cell_angle_beta                 98.296(2)
_cell_angle_gamma                90
_cell_volume                     4450.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    173
_cell_measurement_theta_max      57.01
_cell_measurement_theta_min      3.91
_shelx_estimated_absorpt_T_max   0.883
_shelx_estimated_absorpt_T_min   0.386
_exptl_absorpt_coefficient_mu    3.181
_exptl_absorpt_correction_T_max  0.7856
_exptl_absorpt_correction_T_min  0.5632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker;sadabs;2018
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1732
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            59699
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.019
_diffrn_reflns_theta_min         3.039
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7231
_reflns_number_total             9082
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.623
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         9082
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.055
_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)+(0.0780P)²+1.2237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1444
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C7A-C12A \\sim C12A-C11A \\sim C11A-C10A \\sim C9A-C10A \\sim C9A-C8A \\sim
C8A-C7A
 with sigma of 0.02
3. Restrained planarity
 N1, C7B, C8B, C9B, C10B_$1, C11B, C12B
 with sigma of 0.1
 N1, C7A, C8A, C9A, C10A, C11A, C12A
 with sigma of 0.1
4. Rigid bond restraints
 N1, C7B, C8B, C9B, C10B, C11B, C12B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C7A, C8A, C9A, C10A, C11A, C12A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(C7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(H9B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=
 Sof(H11B)=Sof(C12B)=Sof(H12B)=1-FVAR(1)
 Sof(C9A)=Sof(H9A)=Sof(C7A)=Sof(C8A)=Sof(H8A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=
 Sof(H11A)=Sof(C12A)=Sof(H12A)=FVAR(1)
 Fixed X: C7A(0.16656)
 Fixed Y: C7A(0.0492)
 Fixed Z: C7A(0.602941)
6.a Aromatic/amide H refined with riding coordinates:
 C9A(H9A), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8A(H8A), C10A(H10A),
 C11A(H11A), C12A(H12A), C8B(H8B), C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B),
  C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
 C23(H23), C24(H24), C26(H26), C30(H30), C34(H34), C36(H36), C40(H40), C42(H42)
;
_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
C9A C 0.0728(10) -0.047(3) 0.5521(4) 0.083(5) Uani 0.51(2) 1 d D U P A 1
H9A H 0.012148 -0.072941 0.539711 0.100 Uiso 0.51(2) 1 calc R . P A 1
C1 C 0.12488(16) 0.0381(3) 0.65975(6) 0.0366(5) Uani 1 1 d . . . . .
C2 C 0.09982(17) 0.1287(3) 0.68694(6) 0.0392(5) Uani 1 1 d . . . . .
H2 H 0.118994 0.242395 0.689993 0.047 Uiso 1 1 calc R . . . .
C3 C 0.04704(18) 0.0546(4) 0.70965(6) 0.0454(6) Uani 1 1 d . . . . .
H3 H 0.031820 0.117401 0.728449 0.054 Uiso 1 1 calc R . . . .
C4 C 0.01644(19) -0.1080(4) 0.70543(7) 0.0514(7) Uani 1 1 d . . . . .
H4 H -0.020353 -0.157592 0.720955 0.062 Uiso 1 1 calc R . . . .
C5 C 0.0400(2) -0.1982(4) 0.67823(8) 0.0538(7) Uani 1 1 d . . . . .
H5 H 0.018701 -0.310622 0.674945 0.065 Uiso 1 1 calc R . . . .
C6 C 0.09419(19) -0.1276(3) 0.65572(7) 0.0472(6) Uani 1 1 d . . . . .
H6 H 0.110656 -0.192333 0.637368 0.057 Uiso 1 1 calc R . . . .
C7A C 0.166560 0.049200 0.602941 0.043(3) Uani 0.51(2) 1 d D U P A 1
C8A C 0.0791(12) 0.008(2) 0.5855(4) 0.065(5) Uani 0.51(2) 1 d D U P A 1
H8A H 0.023470 0.017187 0.596095 0.078 Uiso 0.51(2) 1 calc R . P A 1
C10A C 0.1528(8) -0.065(3) 0.5368(3) 0.073(4) Uani 0.51(2) 1 d D U P A 1
H10A H 0.148085 -0.105902 0.514123 0.087 Uiso 0.51(2) 1 calc R . P A 1
C11A C 0.2398(12) -0.023(2) 0.5545(4) 0.070(5) Uani 0.51(2) 1 d D U P A 1
H11A H 0.295103 -0.027936 0.543601 0.084 Uiso 0.51(2) 1 calc R . P A 1
C12A C 0.2477(12) 0.025(2) 0.5883(4) 0.044(3) Uani 0.51(2) 1 d D U P A 1
H12A H 0.308664 0.042083 0.601220 0.053 Uiso 0.51(2) 1 calc R . P A 1
C7B C 0.1697(4) 0.0766(12) 0.60088(16) 0.035(2) Uani 0.49(2) 1 d . U P A 2
C8B C 0.0799(11) 0.056(2) 0.5830(4) 0.041(2) Uani 0.49(2) 1 d . U P A 2
H8B H 0.025815 0.060408 0.594541 0.050 Uiso 0.49(2) 1 calc R . P A 2
C9B C 0.0682(10) 0.0294(19) 0.5484(3) 0.057(3) Uani 0.49(2) 1 d . U P A 2
H9B H 0.005848 0.016818 0.536268 0.069 Uiso 0.49(2) 1 calc R . P A 2
C10B C 0.8548(7) 0.9793(18) 0.4688(3) 0.054(2) Uani 0.49(2) 1 d . U P A 2
H10B H 0.863493 0.994282 0.492729 0.065 Uiso 0.49(2) 1 calc R . P A 2
C11B C 0.2336(13) 0.034(2) 0.5490(4) 0.049(3) Uani 0.49(2) 1 d . U P A 2
H11B H 0.287261 0.019520 0.537472 0.059 Uiso 0.49(2) 1 calc R . P A 2
C12B C 0.2475(12) 0.067(2) 0.5827(4) 0.035(2) Uani 0.49(2) 1 d . U P A 2
H12B H 0.310354 0.083619 0.594169 0.042 Uiso 0.49(2) 1 calc R . P A 2
C13 C 0.23733(16) 0.2554(3) 0.64619(5) 0.0349(5) Uani 1 1 d . . . . .
C14 C 0.23242(17) 0.3938(3) 0.62475(5) 0.0391(5) Uani 1 1 d . . . . .
H14 H 0.189833 0.392602 0.603969 0.047 Uiso 1 1 calc R . . . .
C15 C 0.28877(17) 0.5334(3) 0.63328(5) 0.0372(5) Uani 1 1 d . . . . .
H15 H 0.285316 0.626359 0.618230 0.045 Uiso 1 1 calc R . . . .
C16 C 0.35009(15) 0.5377(3) 0.66367(5) 0.0323(5) Uani 1 1 d . . . . .
C17 C 0.35522(16) 0.4003(3) 0.68539(5) 0.0358(5) Uani 1 1 d . . . . .
H17 H 0.397223 0.402655 0.706298 0.043 Uiso 1 1 calc R . . . .
C18 C 0.29929(17) 0.2595(3) 0.67671(5) 0.0371(5) Uani 1 1 d . . . . .
H18 H 0.303357 0.165979 0.691627 0.045 Uiso 1 1 calc R . . . .
C19 C 0.39491(15) 0.7822(3) 0.70077(5) 0.0308(4) Uani 1 1 d . . . . .
C20 C 0.46952(17) 0.8735(3) 0.71822(6) 0.0387(5) Uani 1 1 d . . . . .
H20 H 0.530947 0.868603 0.711386 0.046 Uiso 1 1 calc R . . . .
C21 C 0.4544(2) 0.9722(3) 0.74567(6) 0.0463(6) Uani 1 1 d . . . . .
H21 H 0.505431 1.036003 0.757369 0.056 Uiso 1 1 calc R . . . .
C22 C 0.3660(2) 0.9786(3) 0.75612(6) 0.0468(6) Uani 1 1 d . . . . .
H22 H 0.356142 1.046295 0.774954 0.056 Uiso 1 1 calc R . . . .
C23 C 0.29212(19) 0.8862(3) 0.73909(6) 0.0430(6) Uani 1 1 d . . . . .
H23 H 0.231287 0.889308 0.746429 0.052 Uiso 1 1 calc R . . . .
C24 C 0.30567(16) 0.7890(3) 0.71146(5) 0.0361(5) Uani 1 1 d . . . . .
H24 H 0.254057 0.726652 0.699714 0.043 Uiso 1 1 calc R . . . .
C25 C 0.46901(16) 0.7356(3) 0.64940(5) 0.0315(5) Uani 1 1 d . . . . .
C26 C 0.51636(16) 0.6168(3) 0.63245(6) 0.0343(5) Uani 1 1 d . . . . .
H26 H 0.505724 0.500744 0.635651 0.041 Uiso 1 1 calc R . . . .
C27 C 0.57856(16) 0.6681(3) 0.61105(6) 0.0330(5) Uani 1 1 d . . . . .
C28 C 0.59715(15) 0.8373(3) 0.60444(5) 0.0297(4) Uani 1 1 d . . . . .
C29 C 0.54457(16) 0.9515(3) 0.62121(5) 0.0322(5) Uani 1 1 d . . . . .
C30 C 0.48259(16) 0.9050(3) 0.64309(5) 0.0334(5) Uani 1 1 d . . . . .
H30 H 0.449179 0.987796 0.653848 0.040 Uiso 1 1 calc R . . . .
C31 C 0.66427(15) 0.8891(3) 0.58198(5) 0.0302(4) Uani 1 1 d . . . . .
C32 C 0.65958(17) 0.8081(3) 0.54871(6) 0.0352(5) Uani 1 1 d . . . . .
C33 C 0.57373(18) 0.7862(3) 0.52703(6) 0.0405(5) Uani 1 1 d . . . . .
C34 C 0.5655(2) 0.7029(4) 0.49624(7) 0.0511(7) Uani 1 1 d . . . . .
H34 H 0.505250 0.689539 0.482565 0.061 Uiso 1 1 calc R . . . .
C35 C 0.6465(2) 0.6401(4) 0.48605(7) 0.0600(8) Uani 1 1 d . . . . .
C36 C 0.7336(2) 0.6586(4) 0.50560(8) 0.0604(8) Uani 1 1 d . . . . .
H36 H 0.789284 0.615075 0.498066 0.073 Uiso 1 1 calc R . . . .
C37 C 0.73978(19) 0.7413(3) 0.53643(7) 0.0449(6) Uani 1 1 d . . . . .
C38 C 0.73684(15) 1.0162(3) 0.59289(5) 0.0318(5) Uani 1 1 d . . . . .
C39 C 0.75709(16) 1.1491(3) 0.57188(6) 0.0334(5) Uani 1 1 d . . . . .
C40 C 0.82568(16) 1.2697(3) 0.58174(6) 0.0360(5) Uani 1 1 d . . . . .
H40 H 0.837677 1.356920 0.566656 0.043 Uiso 1 1 calc R . . . .
C41 C 0.87611(17) 1.2597(3) 0.61402(7) 0.0412(5) Uani 1 1 d . . . . .
C42 C 0.86040(18) 1.1327(3) 0.63602(7) 0.0448(6) Uani 1 1 d . . . . .
H42 H 0.896308 1.126646 0.658103 0.054 Uiso 1 1 calc R . . . .
C43 C 0.79126(16) 1.0140(3) 0.62535(6) 0.0385(5) Uani 1 1 d . . . . .
Cl1 Cl 0.55004(5) 1.16334(7) 0.61199(2) 0.05035(18) Uani 1 1 d . . . . .
Cl2 Cl 0.64499(5) 0.51252(8) 0.59490(2) 0.0553(2) Uani 1 1 d . . . . .
Cl3 Cl 0.47031(5) 0.87590(11) 0.53733(2) 0.05603(19) Uani 1 1 d . . . . .
Cl4 Cl 0.63804(9) 0.53774(15) 0.44724(2) 0.0975(4) Uani 1 1 d . . . . .
Cl5 Cl 0.85047(5) 0.74879(10) 0.56128(2) 0.0580(2) Uani 1 1 d . . . . .
Cl9 Cl 0.69166(5) 1.17582(8) 0.53204(2) 0.04344(16) Uani 1 1 d . . . . .
Cl10 Cl 0.96272(5) 1.40928(10) 0.62664(2) 0.0661(2) Uani 1 1 d . . . . .
Cl11 Cl 0.77999(5) 0.85105(11) 0.65338(2) 0.0630(2) Uani 1 1 d . . . . .
N1 N 0.18026(15) 0.1114(3) 0.63682(5) 0.0422(5) Uani 1 1 d . U . . .
N2 N 0.40804(14) 0.6827(3) 0.67218(5) 0.0347(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C9A H9A 0.9500 . ?
C9A C8A 1.388(14) . ?
C9A C10A 1.371(12) . ?
C1 C2 1.388(3) . ?
C1 C6 1.395(4) . ?
C1 N1 1.413(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.370(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(4) . ?
C6 H6 0.9500 . ?
C7A C8A 1.371(13) . ?
C7A C12A 1.375(13) . ?
C7A N1 1.4217(19) . ?
C8A H8A 0.9500 . ?
C10A H10A 0.9500 . ?
C10A C11A 1.371(14) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.386(14) . ?
C12A H12A 0.9500 . ?
C7B C8B 1.376(15) . ?
C7B C12B 1.406(14) . ?
C7B N1 1.441(6) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.377(17) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.369(15) 3_666 ?
C10B H10B 0.9500 . ?
C10B C11B 1.351(17) 3_666 ?
C11B H11B 0.9500 . ?
C11B C12B 1.352(17) . ?
C12B H12B 0.9500 . ?
C13 C14 1.391(3) . ?
C13 C18 1.391(3) . ?
C13 N1 1.424(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(3) . ?
C16 C17 1.391(3) . ?
C16 N2 1.431(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(3) . ?
C19 C24 1.393(3) . ?
C19 N2 1.420(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.380(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(3) . ?
C25 C30 1.394(3) . ?
C25 N2 1.404(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.373(3) . ?
C27 C28 1.407(3) . ?
C27 Cl2 1.737(2) . ?
C28 C29 1.405(3) . ?
C28 C31 1.456(3) . ?
C29 C30 1.374(3) . ?
C29 Cl1 1.734(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.465(3) . ?
C31 C38 1.466(3) . ?
C32 C33 1.397(3) . ?
C32 C37 1.406(3) . ?
C33 C34 1.382(3) . ?
C33 Cl3 1.733(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.368(4) . ?
C35 C36 1.368(5) . ?
C35 Cl4 1.734(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(4) . ?
C37 Cl5 1.731(3) . ?
C38 C39 1.405(3) . ?
C38 C43 1.404(3) . ?
C39 C40 1.384(3) . ?
C39 Cl9 1.729(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.378(3) . ?
C41 C42 1.378(4) . ?
C41 Cl10 1.734(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(3) . ?
C43 Cl11 1.735(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
C8A C9A H9A 119.5 . . ?
C10A C9A H9A 119.5 . . ?
C10A C9A C8A 121.0(13) . . ?
C2 C1 C6 118.2(2) . . ?
C2 C1 N1 121.0(2) . . ?
C6 C1 N1 120.8(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.5(2) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(3) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(2) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(3) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.4(3) . . ?
C5 C6 H6 119.8 . . ?
C8A C7A C12A 120.2(12) . . ?
C8A C7A N1 123.6(8) . . ?
C12A C7A N1 116.2(8) . . ?
C9A C8A H8A 120.4 . . ?
C7A C8A C9A 119.3(14) . . ?
C7A C8A H8A 120.4 . . ?
C9A C10A H10A 120.4 . . ?
C11A C10A C9A 119.1(12) . . ?
C11A C10A H10A 120.4 . . ?
C10A C11A H11A 119.8 . . ?
C10A C11A C12A 120.5(15) . . ?
C12A C11A H11A 119.8 . . ?
C7A C12A C11A 119.6(15) . . ?
C7A C12A H12A 120.2 . . ?
C11A C12A H12A 120.2 . . ?
C8B C7B C12B 117.7(12) . . ?
C8B C7B N1 119.4(9) . . ?
C12B C7B N1 122.9(9) . . ?
C7B C8B H8B 119.9 . . ?
C7B C8B C9B 120.2(14) . . ?
C9B C8B H8B 119.9 . . ?
C8B C9B H9B 119.5 . . ?
C10B C9B C8B 121.0(12) 3_666 . ?
C10B C9B H9B 119.5 3_666 . ?
C9B C10B H10B 120.6 3_666 . ?
C11B C10B H10B 120.6 3_666 . ?
C10B C11B H11B 119.2 3_666 . ?
C10B C11B C12B 121.6(16) 3_666 . ?
C12B C11B H11B 119.2 . . ?
C7B C12B H12B 119.8 . . ?
C11B C12B C7B 120.5(15) . . ?
C11B C12B H12B 119.8 . . ?
C14 C13 C18 119.0(2) . . ?
C14 C13 N1 120.3(2) . . ?
C18 C13 N1 120.7(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(2) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C17 119.5(2) . . ?
C15 C16 N2 119.6(2) . . ?
C17 C16 N2 120.9(2) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(2) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.1(2) . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C24 119.3(2) . . ?
C20 C19 N2 121.04(19) . . ?
C24 C19 N2 119.7(2) . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 119.9(2) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(2) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(2) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(2) . . ?
C24 C23 H23 119.7 . . ?
C19 C24 H24 120.0 . . ?
C23 C24 C19 120.1(2) . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C30 119.03(19) . . ?
C26 C25 N2 119.5(2) . . ?
C30 C25 N2 121.4(2) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.7(2) . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 123.8(2) . . ?
C26 C27 Cl2 116.54(18) . . ?
C28 C27 Cl2 119.38(15) . . ?
C27 C28 C31 122.94(19) . . ?
C29 C28 C27 114.04(18) . . ?
C29 C28 C31 123.0(2) . . ?
C28 C29 Cl1 119.30(16) . . ?
C30 C29 C28 123.8(2) . . ?
C30 C29 Cl1 116.71(17) . . ?
C25 C30 H30 120.2 . . ?
C29 C30 C25 119.6(2) . . ?
C29 C30 H30 120.2 . . ?
C28 C31 C32 118.64(19) . . ?
C28 C31 C38 120.59(18) . . ?
C32 C31 C38 120.75(18) . . ?
C33 C32 C31 122.3(2) . . ?
C33 C32 C37 114.5(2) . . ?
C37 C32 C31 123.2(2) . . ?
C32 C33 Cl3 119.64(18) . . ?
C34 C33 C32 124.1(2) . . ?
C34 C33 Cl3 116.2(2) . . ?
C33 C34 H34 121.0 . . ?
C35 C34 C33 118.1(3) . . ?
C35 C34 H34 121.0 . . ?
C34 C35 C36 121.4(3) . . ?
C34 C35 Cl4 118.8(3) . . ?
C36 C35 Cl4 119.8(2) . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.4(3) . . ?
C37 C36 H36 120.3 . . ?
C32 C37 Cl5 120.12(19) . . ?
C36 C37 C32 122.5(3) . . ?
C36 C37 Cl5 117.3(2) . . ?
C39 C38 C31 122.8(2) . . ?
C43 C38 C31 122.1(2) . . ?
C43 C38 C39 115.0(2) . . ?
C38 C39 Cl9 120.57(17) . . ?
C40 C39 C38 123.5(2) . . ?
C40 C39 Cl9 115.84(18) . . ?
C39 C40 H40 120.9 . . ?
C41 C40 C39 118.2(2) . . ?
C41 C40 H40 120.9 . . ?
C40 C41 Cl10 118.71(19) . . ?
C42 C41 C40 121.6(2) . . ?
C42 C41 Cl10 119.7(2) . . ?
C41 C42 H42 120.6 . . ?
C41 C42 C43 118.8(2) . . ?
C43 C42 H42 120.6 . . ?
C38 C43 Cl11 120.66(18) . . ?
C42 C43 C38 122.9(2) . . ?
C42 C43 Cl11 116.28(19) . . ?
C1 N1 C7A 116.96(16) . . ?
C1 N1 C7B 124.9(4) . . ?
C1 N1 C13 120.88(19) . . ?
C7A N1 C13 121.64(16) . . ?
C13 N1 C7B 112.9(4) . . ?
C19 N2 C16 120.25(17) . . ?
C25 N2 C16 118.47(17) . . ?
C25 N2 C19 120.79(18) . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
-1 0 1 2.773
0 0 2 1.955
-1 0 3 3.714
3 0 3 9.151
-3 0 5 8.968
4 0 8 14.500
-1 0 11 10.767
2 0 14 15.647

_platon_squeeze_details          
;
TITL ga_220120b_a.res in P2(1)/n
CELL   14.1818    7.9814   39.7376     90.00     98.30     90.00
SPGR P21/n
# Solvent Accessible Volume =       850
# Electrons Found in S.A.V. =       340
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.191 0.568 0.299 !       7.80 eA-3
C102 0.630 0.527 0.718 !       6.65 eA-3
C103 0.862 0.725 0.794 !       5.51 eA-3
Q104 0.533 0.176 0.030 !       4.97 eA-3
C105 0.994 0.631 0.475 !       4.77 eA-3
C106 0.550 0.992 0.039 !       4.39 eA-3
Q107 0.107 0.650 0.498 !       3.76 eA-3
C108 0.692 0.381 0.695 !       3.10 eA-3
Q109 0.626 0.916 0.043 !       2.96 eA-3
C110 0.219 0.805 0.273 !       2.53 eA-3
C111 0.228 0.159 0.216 !       1.09 eA-3
C112 0.250 0.668 0.241 !       0.90 eA-3
C113 0.220 0.115 0.251 !       0.73 eA-3
Q114 0.800 0.985 0.049 !       0.70 eA-3
Q115 0.074 0.076 0.700 !       0.51 eA-3
Q116 0.169 0.923 0.538 !       0.51 eA-3
;
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 0.500 0.000 0.000 116 48 ' '
2 0.250 -0.014 0.250 309 122 ' '
3 0.750 -0.015 0.750 308 122 ' '
4 0.000 0.500 0.500 116 48 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
