# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_158
_database_code_depnum_ccdc_archive 'CCDC 2191418'
loop_
_audit_author_name
_audit_author_address
'Chenhui Ran'
;Capital Normal University
China
;
_audit_update_record             
;
2022-07-20 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;
_audit_creation_date             2021-05-24
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H17 Br N4 S'
_chemical_formula_sum            'C21 H17 Br N4 S'
_chemical_formula_weight         437.36
_chemical_absolute_configuration ?
_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 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.0016(5)
_cell_length_b                   7.9310(4)
_cell_length_c                   14.9592(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.488(6)
_cell_angle_gamma                90
_cell_volume                     933.46(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1793
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      72.9020
_cell_measurement_theta_min      2.9430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.148
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3440
_diffrn_reflns_point_group_measured_fraction_full 0.780
_diffrn_reflns_point_group_measured_fraction_max 0.744
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.451
_diffrn_reflns_theta_min         3.004
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  43.00   1.00    1.00    --   40.73  19.00  60.00   43
  2  ω     58.00  99.00   1.00    1.00    --   40.73  19.00  60.00   41
  3  ω     93.00 160.00   1.00    1.00    --  106.95  77.00   0.00   67
  4  ω    113.00 161.00   1.00    1.00    --  106.95 125.00 -60.00   48
  5  ω     79.00 146.00   1.00    1.00    --  106.95  61.00 150.00   67
  6  ω     37.00 133.00   1.00    1.00    --  106.95 -61.00   0.00   96
  7  ω     46.00 103.00   1.00    1.00    --  106.95 -95.00 -30.00   57
  8  ω     31.00  86.00   1.00    1.00    --   40.73-125.00   0.00   55
  9  ω     33.00  94.00   1.00    1.00    --  106.95 -95.00 -90.00   61
 10  ω   -113.00 -20.00   1.00    1.00    --  -40.73 -57.00-180.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0256156000
_diffrn_orient_matrix_UB_12      -0.1352991000
_diffrn_orient_matrix_UB_13      -0.0751797000
_diffrn_orient_matrix_UB_21      -0.0630041000
_diffrn_orient_matrix_UB_22      0.1365744000
_diffrn_orient_matrix_UB_23      -0.0714171000
_diffrn_orient_matrix_UB_31      0.1834381000
_diffrn_orient_matrix_UB_32      0.0280592000
_diffrn_orient_matrix_UB_33      -0.0149153000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.435
_reflns_Friedel_fraction_full    0.526
_reflns_Friedel_fraction_max     0.488
_reflns_number_gt                2595
_reflns_number_total             2788
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.12(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         2788
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0749P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1262
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.12(4)
 -0.12(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C15(H15), C16(H16),
 C18(H18), C19(H19)
3.b Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_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
Br1 Br 1.38885(8) 0.67757(13) 1.01908(5) 0.0500(3) Uani 1 1 d . . . . .
S1 S 0.1133(2) 0.2263(2) 0.81305(12) 0.0428(4) Uani 1 1 d . . . . .
N1 N 0.6722(6) 0.6823(10) 0.7969(3) 0.0383(11) Uani 1 1 d . . . . .
N2 N 0.2888(7) 0.3307(7) 0.8271(4) 0.0361(12) Uani 1 1 d . . . . .
N3 N 0.0036(6) 0.3202(7) 0.7262(3) 0.0333(11) Uani 1 1 d . . . . .
N4 N -0.5706(6) 0.5563(7) 0.3789(4) 0.0355(11) Uani 1 1 d . . . . .
C1 C 0.8358(7) 0.6719(12) 0.8523(4) 0.0361(12) Uani 1 1 d . . . . .
C2 C 0.9602(8) 0.7688(9) 0.8237(4) 0.0357(14) Uani 1 1 d . . . . .
H2 H 0.933089 0.834483 0.771547 0.043 Uiso 1 1 calc R U . . .
C3 C 1.1280(8) 0.7682(9) 0.8734(4) 0.0390(14) Uani 1 1 d . . . . .
H3 H 1.212039 0.831618 0.853608 0.047 Uiso 1 1 calc R U . . .
C4 C 1.1658(7) 0.6741(11) 0.9505(4) 0.0368(12) Uani 1 1 d . . . . .
C5 C 1.0415(9) 0.5807(10) 0.9817(5) 0.0445(17) Uani 1 1 d . . . . .
H5 H 1.069124 0.517355 1.034598 0.053 Uiso 1 1 calc R U . . .
C6 C 0.8752(9) 0.5820(11) 0.9336(5) 0.050(2) Uani 1 1 d . . . . .
H6 H 0.790643 0.523120 0.955541 0.060 Uiso 1 1 calc R U . . .
C7 C 0.5613(8) 0.5709(8) 0.8057(4) 0.0339(13) Uani 1 1 d . . . . .
H7 H 0.588225 0.487381 0.849619 0.041 Uiso 1 1 calc R U . . .
C8 C 0.3931(7) 0.5722(8) 0.7484(4) 0.0309(13) Uani 1 1 d . . . . .
C9 C 0.3440(7) 0.6837(10) 0.6784(4) 0.0357(12) Uani 1 1 d . . . . .
H9 H 0.421259 0.765854 0.668050 0.043 Uiso 1 1 calc R U . . .
C10 C 0.1823(7) 0.6808(10) 0.6212(4) 0.0336(11) Uani 1 1 d . . . . .
H10 H 0.157801 0.761439 0.575578 0.040 Uiso 1 1 calc R U . . .
C11 C 0.0593(7) 0.5630(8) 0.6303(4) 0.0297(12) Uani 1 1 d . . . . .
C12 C 0.1016(8) 0.4469(8) 0.7032(4) 0.0289(11) Uani 1 1 d . . . . .
C13 C 0.2673(8) 0.4510(8) 0.7618(4) 0.0292(12) Uani 1 1 d . . . . .
C14 C -0.1045(7) 0.5589(8) 0.5659(4) 0.0287(12) Uani 1 1 d . . . . .
C15 C -0.1196(7) 0.6286(8) 0.4777(4) 0.0322(12) Uani 1 1 d . . . . .
H15 H -0.024413 0.676237 0.460157 0.039 Uiso 1 1 calc R U . . .
C16 C -0.2722(7) 0.6279(8) 0.4169(4) 0.0325(13) Uani 1 1 d . . . . .
H16 H -0.277006 0.675682 0.359716 0.039 Uiso 1 1 calc R U . . .
C17 C -0.4206(7) 0.5566(8) 0.4393(4) 0.0304(12) Uani 1 1 d . . . . .
C18 C -0.4054(8) 0.4853(8) 0.5276(4) 0.0331(12) Uani 1 1 d . . . . .
H18 H -0.500157 0.436779 0.545213 0.040 Uiso 1 1 calc R U . . .
C19 C -0.2536(8) 0.4868(8) 0.5872(4) 0.0323(13) Uani 1 1 d . . . . .
H19 H -0.248666 0.438183 0.644203 0.039 Uiso 1 1 calc R U . . .
C20 C -0.5819(9) 0.6157(10) 0.2872(4) 0.0443(16) Uani 1 1 d . . . . .
H20A H -0.551684 0.732885 0.287961 0.066 Uiso 1 1 calc R U . . .
H20B H -0.696047 0.601546 0.254709 0.066 Uiso 1 1 calc R U . . .
H20C H -0.505413 0.552209 0.257619 0.066 Uiso 1 1 calc R U . . .
C21 C -0.7220(8) 0.4812(11) 0.4031(5) 0.0439(16) Uani 1 1 d . . . . .
H21A H -0.712480 0.360615 0.402292 0.066 Uiso 1 1 calc R U . . .
H21B H -0.820117 0.515812 0.360078 0.066 Uiso 1 1 calc R U . . .
H21C H -0.733456 0.517730 0.462876 0.066 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
Br1 C4 1.890(5) . ?
S1 N2 1.610(6) . ?
S1 N3 1.612(5) . ?
N1 C1 1.419(7) . ?
N1 C7 1.276(9) . ?
N2 C13 1.355(8) . ?
N3 C12 1.357(8) . ?
N4 C17 1.364(8) . ?
N4 C20 1.438(8) . ?
N4 C21 1.454(8) . ?
C1 C2 1.385(9) . ?
C1 C6 1.396(10) . ?
C2 H2 0.9300 . ?
C2 C3 1.411(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.361(9) . ?
C4 C5 1.387(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(9) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.458(8) . ?
C8 C9 1.372(9) . ?
C8 C13 1.432(9) . ?
C9 H9 0.9300 . ?
C9 C10 1.416(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.381(9) . ?
C11 C12 1.419(8) . ?
C11 C14 1.479(8) . ?
C12 C13 1.450(8) . ?
C14 C15 1.416(8) . ?
C14 C19 1.411(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.410(8) . ?
C17 C18 1.422(9) . ?
C18 H18 0.9300 . ?
C18 C19 1.369(9) . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?

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 S1 N3 101.7(3) . . ?
C7 N1 C1 119.0(6) . . ?
C13 N2 S1 105.9(4) . . ?
C12 N3 S1 107.0(4) . . ?
C17 N4 C20 121.7(5) . . ?
C17 N4 C21 120.6(5) . . ?
C20 N4 C21 117.4(5) . . ?
C2 C1 N1 115.2(6) . . ?
C2 C1 C6 119.4(6) . . ?
C6 C1 N1 125.2(6) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.2(6) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.5(6) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 Br1 119.6(5) . . ?
C3 C4 C5 121.0(6) . . ?
C5 C4 Br1 119.3(5) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.9(6) . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.8(6) . . ?
C5 C6 H6 120.1 . . ?
N1 C7 H7 119.4 . . ?
N1 C7 C8 121.3(6) . . ?
C8 C7 H7 119.4 . . ?
C9 C8 C7 123.9(6) . . ?
C9 C8 C13 115.4(5) . . ?
C13 C8 C7 120.7(5) . . ?
C8 C9 H9 118.2 . . ?
C8 C9 C10 123.6(6) . . ?
C10 C9 H9 118.2 . . ?
C9 C10 H10 118.6 . . ?
C11 C10 C9 122.7(6) . . ?
C11 C10 H10 118.6 . . ?
C10 C11 C12 116.1(5) . . ?
C10 C11 C14 120.9(5) . . ?
C12 C11 C14 123.0(5) . . ?
N3 C12 C11 127.4(6) . . ?
N3 C12 C13 111.7(5) . . ?
C11 C12 C13 120.9(5) . . ?
N2 C13 C8 125.0(5) . . ?
N2 C13 C12 113.7(5) . . ?
C8 C13 C12 121.3(5) . . ?
C15 C14 C11 120.9(5) . . ?
C19 C14 C11 123.2(5) . . ?
C19 C14 C15 115.9(6) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.8(5) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.8(5) . . ?
C17 C16 H16 119.1 . . ?
N4 C17 C16 121.4(5) . . ?
N4 C17 C18 122.1(5) . . ?
C16 C17 C18 116.5(5) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.2(6) . . ?
C19 C18 H18 119.4 . . ?
C14 C19 H19 118.6 . . ?
C18 C19 C14 122.9(6) . . ?
C18 C19 H19 118.6 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

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
Br1 C4 C5 C6 177.6(6) . . . . ?
S1 N2 C13 C8 -179.3(5) . . . . ?
S1 N2 C13 C12 -0.1(6) . . . . ?
S1 N3 C12 C11 179.4(5) . . . . ?
S1 N3 C12 C13 1.2(6) . . . . ?
N1 C1 C2 C3 -179.9(6) . . . . ?
N1 C1 C6 C5 179.6(8) . . . . ?
N1 C7 C8 C9 3.8(10) . . . . ?
N1 C7 C8 C13 -177.2(6) . . . . ?
N2 S1 N3 C12 -1.2(5) . . . . ?
N3 S1 N2 C13 0.7(5) . . . . ?
N3 C12 C13 N2 -0.8(7) . . . . ?
N3 C12 C13 C8 178.5(5) . . . . ?
N4 C17 C18 C19 180.0(6) . . . . ?
C1 N1 C7 C8 -177.8(6) . . . . ?
C1 C2 C3 C4 -1.2(10) . . . . ?
C2 C1 C6 C5 -4.6(13) . . . . ?
C2 C3 C4 Br1 -178.3(5) . . . . ?
C2 C3 C4 C5 -0.9(11) . . . . ?
C3 C4 C5 C6 0.3(13) . . . . ?
C4 C5 C6 C1 2.5(13) . . . . ?
C6 C1 C2 C3 3.9(11) . . . . ?
C7 N1 C1 C2 164.3(7) . . . . ?
C7 N1 C1 C6 -19.7(12) . . . . ?
C7 C8 C9 C10 177.9(6) . . . . ?
C7 C8 C13 N2 1.4(9) . . . . ?
C7 C8 C13 C12 -177.7(5) . . . . ?
C8 C9 C10 C11 -0.7(11) . . . . ?
C9 C8 C13 N2 -179.5(6) . . . . ?
C9 C8 C13 C12 1.3(8) . . . . ?
C9 C10 C11 C12 2.2(9) . . . . ?
C9 C10 C11 C14 -176.7(6) . . . . ?
C10 C11 C12 N3 -179.9(6) . . . . ?
C10 C11 C12 C13 -1.9(8) . . . . ?
C10 C11 C14 C15 22.9(9) . . . . ?
C10 C11 C14 C19 -157.2(6) . . . . ?
C11 C12 C13 N2 -179.1(5) . . . . ?
C11 C12 C13 C8 0.2(8) . . . . ?
C11 C14 C15 C16 -179.2(6) . . . . ?
C11 C14 C19 C18 179.2(6) . . . . ?
C12 C11 C14 C15 -155.9(6) . . . . ?
C12 C11 C14 C19 23.9(9) . . . . ?
C13 C8 C9 C10 -1.1(10) . . . . ?
C14 C11 C12 N3 -1.1(9) . . . . ?
C14 C11 C12 C13 177.0(5) . . . . ?
C14 C15 C16 C17 -0.5(10) . . . . ?
C15 C14 C19 C18 -0.9(9) . . . . ?
C15 C16 C17 N4 180.0(6) . . . . ?
C15 C16 C17 C18 0.0(10) . . . . ?
C16 C17 C18 C19 0.0(9) . . . . ?
C17 C18 C19 C14 0.5(10) . . . . ?
C19 C14 C15 C16 0.9(9) . . . . ?
C20 N4 C17 C16 5.3(10) . . . . ?
C20 N4 C17 C18 -174.7(6) . . . . ?
C21 N4 C17 C16 179.6(6) . . . . ?
C21 N4 C17 C18 -0.3(10) . . . . ?

_olex2_date_sample_data_collection 2021-05-24
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.561
_oxdiff_exptl_absorpt_empirical_full_min 0.563
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.12(4)
2 -0.12(4)

