# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_exp_2053_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2041752'
loop_
_audit_author_name
_audit_author_address
'cheng li'
;Xiangtan University
China
;
_audit_update_record             
;
2020-10-31 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_audit_creation_date             2019-11-27
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.10.31 svn.r3677 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H18 N2'
_chemical_formula_sum            'C28 H18 N2'
_chemical_formula_weight         382.44
_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'
N N 0.0311 0.0180 '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                   9.8148(7)
_cell_length_b                   10.1102(7)
_cell_length_c                   20.7584(11)
_cell_angle_alpha                90
_cell_angle_beta                 92.051(5)
_cell_angle_gamma                90
_cell_volume                     2058.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1970
_cell_measurement_temperature    100.02(12)
_cell_measurement_theta_max      73.1360
_cell_measurement_theta_min      5.0570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75902
_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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5685
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.677
_diffrn_reflns_theta_min         4.262
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(12)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00 -33.00   1.00    1.00    --  -40.98  57.00-120.00   27
  2  ω      3.00  30.00   1.00    1.00    --  -40.98  57.00-120.00   27
  3  ω      8.00 117.00   1.00    1.00    --   40.98  77.00 -60.00  109
  4  ω     79.00 172.00   1.00    1.00    --  106.95  30.00 -60.00   93
  5  ω    117.00 178.00   1.00    1.00    --  106.95 125.00 -60.00   61
  6  ω    129.00 172.00   1.00    1.00    --  106.95 125.00-180.00   43
  7  ω     39.00  70.00   1.00    1.00    --  106.95 -30.00 -30.00   31
  8  ω      1.00  70.00   1.00    1.00    --   40.98 -99.00-150.00   69
  9  ω     68.00 121.00   1.00    1.00    --  106.95-125.00  90.00   53
 10  ω     68.00 130.00   1.00    1.00    --  106.95 -45.00 120.00   62
 11  ω     36.00  63.00   1.00    1.00    --  106.95 -45.00 120.00   27
 12  ω    106.00 177.00   1.00    1.00    --  106.95 125.00 120.00   71
;
_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      0.1117393000
_diffrn_orient_matrix_UB_12      0.0692246000
_diffrn_orient_matrix_UB_13      -0.0379000000
_diffrn_orient_matrix_UB_21      -0.0485206000
_diffrn_orient_matrix_UB_22      0.1352508000
_diffrn_orient_matrix_UB_23      0.0246442000
_diffrn_orient_matrix_UB_31      0.0989208000
_diffrn_orient_matrix_UB_32      -0.0117941000
_diffrn_orient_matrix_UB_33      0.0589845000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4478
_reflns_number_total             5685
_reflns_special_details          
;
 _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    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.1018
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2573
_refine_ls_wR_factor_ref         0.2651
_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C17(H17), C2(H2), C14(H14), C6(H6), C15(H15), C5(H5), C12(H12),
 C21(H21), C19(H19), C13(H13), C18(H18), C3(H3), C23(H23), C4(H4), C26(H26),
 C24(H24), C25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
N1 N 0.7637(3) 0.6760(3) 0.41165(13) 0.0224(6) Uani 1 1 d . . . . .
C1 C 0.4104(4) 0.3338(4) 0.38555(15) 0.0230(7) Uani 1 1 d . . . . .
C16 C 0.6928(3) 0.4040(4) 0.45714(14) 0.0199(7) Uani 1 1 d . . . . .
C9 C 0.6573(4) 0.6176(4) 0.38800(15) 0.0218(7) Uani 1 1 d . . . . .
C20 C 0.7010(4) 0.2550(4) 0.54850(16) 0.0261(8) Uani 1 1 d . . . . .
H20 H 0.655462 0.203549 0.577991 0.031 Uiso 1 1 calc R U . . .
C8 C 0.6145(3) 0.4839(4) 0.40962(15) 0.0217(7) Uani 1 1 d . . . . .
C17 C 0.8365(4) 0.4056(4) 0.45918(16) 0.0231(7) Uani 1 1 d . . . . .
H17 H 0.882649 0.454882 0.429058 0.028 Uiso 1 1 calc R U . . .
C7 C 0.4914(3) 0.4559(4) 0.38080(14) 0.0223(7) Uani 1 1 d . . . . .
C2 C 0.4691(4) 0.2110(4) 0.37301(16) 0.0250(8) Uani 1 1 d . . . . .
H2 H 0.559462 0.206620 0.361189 0.030 Uiso 1 1 calc R U . . .
C22 C 0.8017(3) 0.8009(4) 0.38835(15) 0.0232(7) Uani 1 1 d . . . . .
C11 C 0.4477(4) 0.5680(4) 0.33907(15) 0.0231(7) Uani 1 1 d . . . . .
C14 C 0.4160(4) 0.7978(4) 0.26729(16) 0.0271(8) Uani 1 1 d . . . . .
H14 H 0.404486 0.874487 0.242954 0.033 Uiso 1 1 calc R U . . .
C10 C 0.5495(4) 0.6655(4) 0.34116(15) 0.0236(7) Uani 1 1 d . . . . .
C6 C 0.2736(4) 0.3382(4) 0.40283(16) 0.0256(8) Uani 1 1 d . . . . .
H6 H 0.232672 0.419141 0.411113 0.031 Uiso 1 1 calc R U . . .
C15 C 0.5356(4) 0.7800(4) 0.30505(15) 0.0257(8) Uani 1 1 d . . . . .
H15 H 0.604107 0.843651 0.305836 0.031 Uiso 1 1 calc R U . . .
C27 C 0.8787(4) 0.8086(4) 0.33266(17) 0.0290(8) Uani 1 1 d . . . . .
C5 C 0.1993(4) 0.2221(4) 0.40755(17) 0.0304(8) Uani 1 1 d . . . . .
H5 H 0.108727 0.225634 0.419115 0.037 Uiso 1 1 calc R U . . .
C12 C 0.3301(4) 0.5856(4) 0.30170(16) 0.0258(8) Uani 1 1 d . . . . .
H12 H 0.262383 0.521137 0.300313 0.031 Uiso 1 1 calc R U . . .
C21 C 0.6274(4) 0.3282(4) 0.50295(15) 0.0235(7) Uani 1 1 d . . . . .
H21 H 0.532697 0.326814 0.502854 0.028 Uiso 1 1 calc R U . . .
C19 C 0.8429(4) 0.2582(4) 0.55038(16) 0.0279(8) Uani 1 1 d . . . . .
H19 H 0.892254 0.209735 0.581298 0.033 Uiso 1 1 calc R U . . .
C13 C 0.3145(4) 0.7027(4) 0.26575(16) 0.0276(8) Uani 1 1 d . . . . .
H13 H 0.235350 0.716405 0.240691 0.033 Uiso 1 1 calc R U . . .
C18 C 0.9097(4) 0.3337(4) 0.50606(17) 0.0275(8) Uani 1 1 d . . . . .
H18 H 1.004459 0.336736 0.507490 0.033 Uiso 1 1 calc R U . . .
N2 N 0.9394(5) 0.5916(5) 0.27388(19) 0.0548(12) Uani 1 1 d . . . . .
C3 C 0.3940(4) 0.0959(4) 0.37799(18) 0.0308(8) Uani 1 1 d . . . . .
H3 H 0.434290 0.014646 0.369744 0.037 Uiso 1 1 calc R U . . .
C23 C 0.7738(4) 0.9167(4) 0.42129(17) 0.0312(8) Uani 1 1 d . . . . .
H23 H 0.725770 0.912878 0.459063 0.037 Uiso 1 1 calc R U . . .
C4 C 0.2590(4) 0.1011(4) 0.39520(17) 0.0306(8) Uani 1 1 d . . . . .
H4 H 0.208665 0.023555 0.398447 0.037 Uiso 1 1 calc R U . . .
C28 C 0.9120(4) 0.6879(5) 0.29974(19) 0.0377(10) Uani 1 1 d . . . . .
C26 C 0.9216(4) 0.9311(5) 0.3100(2) 0.0392(10) Uani 1 1 d . . . . .
H26 H 0.971365 0.935687 0.272756 0.047 Uiso 1 1 calc R U . . .
C24 C 0.8165(4) 1.0377(4) 0.3985(2) 0.0395(10) Uani 1 1 d . . . . .
H24 H 0.795958 1.114639 0.420701 0.047 Uiso 1 1 calc R U . . .
C25 C 0.8904(5) 1.0450(5) 0.3424(2) 0.0444(11) Uani 1 1 d . . . . .
H25 H 0.918483 1.126640 0.327069 0.053 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
N1 C9 1.282(5) . ?
N1 C22 1.407(5) . ?
C1 C7 1.473(5) . ?
C1 C2 1.396(5) . ?
C1 C6 1.403(5) . ?
C16 C8 1.470(5) . ?
C16 C17 1.409(4) . ?
C16 C21 1.396(5) . ?
C9 C8 1.489(5) . ?
C9 C10 1.492(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.383(5) . ?
C20 C19 1.392(5) . ?
C8 C7 1.359(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.393(5) . ?
C7 C11 1.481(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(5) . ?
C22 C27 1.406(5) . ?
C22 C23 1.389(5) . ?
C11 C10 1.403(5) . ?
C11 C12 1.379(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.400(5) . ?
C14 C13 1.384(5) . ?
C10 C15 1.384(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.387(5) . ?
C15 H15 0.9300 . ?
C27 C28 1.441(6) . ?
C27 C26 1.395(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.385(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.405(5) . ?
C21 H21 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.379(5) . ?
C13 H13 0.9300 . ?
C18 H18 0.9300 . ?
N2 C28 1.149(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.385(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(6) . ?
C4 H4 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.374(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.396(7) . ?
C25 H25 0.9300 . ?

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
C9 N1 C22 120.2(3) . . ?
C2 C1 C7 120.4(3) . . ?
C2 C1 C6 118.7(3) . . ?
C6 C1 C7 120.9(3) . . ?
C17 C16 C8 120.8(3) . . ?
C21 C16 C8 121.1(3) . . ?
C21 C16 C17 118.0(3) . . ?
N1 C9 C8 122.5(3) . . ?
N1 C9 C10 130.5(3) . . ?
C8 C9 C10 106.8(3) . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.3(3) . . ?
C19 C20 H20 119.9 . . ?
C16 C8 C9 123.7(3) . . ?
C7 C8 C16 128.0(3) . . ?
C7 C8 C9 108.2(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C1 C7 C11 122.4(3) . . ?
C8 C7 C1 128.2(3) . . ?
C8 C7 C11 109.4(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 119.7 . . ?
C27 C22 N1 119.3(3) . . ?
C23 C22 N1 121.9(3) . . ?
C23 C22 C27 118.6(3) . . ?
C10 C11 C7 109.2(3) . . ?
C12 C11 C7 130.3(3) . . ?
C12 C11 C10 120.5(3) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C13 C14 C15 120.8(3) . . ?
C11 C10 C9 106.3(3) . . ?
C15 C10 C9 132.7(3) . . ?
C15 C10 C11 121.0(3) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 H6 120.0 . . ?
C14 C15 H15 120.8 . . ?
C10 C15 C14 118.4(3) . . ?
C10 C15 H15 120.8 . . ?
C22 C27 C28 118.7(4) . . ?
C26 C27 C22 120.3(4) . . ?
C26 C27 C28 121.0(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.7 . . ?
C11 C12 H12 120.7 . . ?
C11 C12 C13 118.7(3) . . ?
C13 C12 H12 120.7 . . ?
C16 C21 H21 119.4 . . ?
C20 C21 C16 121.2(3) . . ?
C20 C21 H21 119.4 . . ?
C20 C19 H19 120.2 . . ?
C18 C19 C20 119.5(3) . . ?
C18 C19 H19 120.2 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(4) . . ?
C4 C3 H3 119.9 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.7 . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N2 C28 C27 179.4(5) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 C27 120.2(4) . . ?
C25 C26 H26 119.9 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 119.7(4) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?

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
N1 C9 C8 C16 -3.2(5) . . . . ?
N1 C9 C8 C7 173.5(3) . . . . ?
N1 C9 C10 C11 -172.0(3) . . . . ?
N1 C9 C10 C15 6.3(6) . . . . ?
N1 C22 C27 C28 2.3(5) . . . . ?
N1 C22 C27 C26 -177.8(3) . . . . ?
N1 C22 C23 C24 177.7(3) . . . . ?
C1 C7 C11 C10 -175.9(3) . . . . ?
C1 C7 C11 C12 3.7(5) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C1 C6 C5 C4 -0.1(5) . . . . ?
C16 C8 C7 C1 -5.7(6) . . . . ?
C16 C8 C7 C11 176.8(3) . . . . ?
C16 C17 C18 C19 1.2(5) . . . . ?
C9 N1 C22 C27 -83.8(4) . . . . ?
C9 N1 C22 C23 100.9(4) . . . . ?
C9 C8 C7 C1 177.7(3) . . . . ?
C9 C8 C7 C11 0.2(4) . . . . ?
C9 C10 C15 C14 -176.7(3) . . . . ?
C20 C19 C18 C17 -0.7(5) . . . . ?
C8 C16 C17 C18 177.4(3) . . . . ?
C8 C16 C21 C20 -178.7(3) . . . . ?
C8 C9 C10 C11 3.1(3) . . . . ?
C8 C9 C10 C15 -178.6(4) . . . . ?
C8 C7 C11 C10 1.8(4) . . . . ?
C8 C7 C11 C12 -178.6(3) . . . . ?
C17 C16 C8 C9 -36.0(4) . . . . ?
C17 C16 C8 C7 147.9(4) . . . . ?
C17 C16 C21 C20 -0.9(5) . . . . ?
C7 C1 C2 C3 179.4(3) . . . . ?
C7 C1 C6 C5 -179.5(3) . . . . ?
C7 C11 C10 C9 -3.0(3) . . . . ?
C7 C11 C10 C15 178.5(3) . . . . ?
C7 C11 C12 C13 -179.4(3) . . . . ?
C2 C1 C7 C8 -52.7(5) . . . . ?
C2 C1 C7 C11 124.5(4) . . . . ?
C2 C1 C6 C5 0.4(5) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C22 N1 C9 C8 178.3(3) . . . . ?
C22 N1 C9 C10 -7.2(5) . . . . ?
C22 C27 C26 C25 0.9(6) . . . . ?
C22 C23 C24 C25 -1.0(6) . . . . ?
C11 C10 C15 C14 1.3(5) . . . . ?
C11 C12 C13 C14 0.7(5) . . . . ?
C10 C9 C8 C16 -178.8(3) . . . . ?
C10 C9 C8 C7 -2.0(4) . . . . ?
C10 C11 C12 C13 0.1(5) . . . . ?
C6 C1 C7 C8 127.2(4) . . . . ?
C6 C1 C7 C11 -55.6(4) . . . . ?
C6 C1 C2 C3 -0.5(5) . . . . ?
C6 C5 C4 C3 0.0(5) . . . . ?
C15 C14 C13 C12 -0.5(5) . . . . ?
C27 C22 C23 C24 2.3(5) . . . . ?
C27 C26 C25 C24 0.5(6) . . . . ?
C12 C11 C10 C9 177.4(3) . . . . ?
C12 C11 C10 C15 -1.2(5) . . . . ?
C21 C16 C8 C9 141.7(3) . . . . ?
C21 C16 C8 C7 -34.4(5) . . . . ?
C21 C16 C17 C18 -0.4(5) . . . . ?
C21 C20 C19 C18 -0.7(5) . . . . ?
C19 C20 C21 C16 1.5(5) . . . . ?
C13 C14 C15 C10 -0.5(5) . . . . ?
C23 C22 C27 C28 177.8(3) . . . . ?
C23 C22 C27 C26 -2.3(5) . . . . ?
C23 C24 C25 C26 -0.5(7) . . . . ?
C28 C27 C26 C25 -179.2(4) . . . . ?

_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 1.576
_oxdiff_exptl_absorpt_empirical_full_min 0.450
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5950 2684 5161 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.4050 2662 5161 nmt -1.0013 -0.0002 0.0012 0.0006 -1.0001 -0.0002 0.1546
0.0023 0.9989

_twin_special_details            
;
Component 2 rotated by 179.9636° 
 around [0.00 -0.00 1.00] (reciprocal) or [0.08 0.00 1.00] (direct)
;
