# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# 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_pys-b
_database_code_depnum_ccdc_archive 'CCDC 2268976'
loop_
_audit_author_name
_audit_author_address
'Weidong Yin'
;The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2023-06-10 deposited with the CCDC.	2023-07-24 downloaded from the CCDC.
;
_audit_creation_date             2022-06-15
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br, C38 H30 N'
_chemical_formula_sum            'C38 H30 Br N'
_chemical_formula_weight         580.54
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Br'
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'

_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                   9.1911(2)
_cell_length_b                   10.7975(2)
_cell_length_c                   15.0783(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.991(2)
_cell_angle_gamma                90
_cell_volume                     1481.85(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7247
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.6740
_cell_measurement_theta_min      2.9530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.080
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.14
_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  0.0199
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8600
_diffrn_reflns_point_group_measured_fraction_full 0.778
_diffrn_reflns_point_group_measured_fraction_max 0.778
_diffrn_reflns_theta_full        66.560
_diffrn_reflns_theta_max         66.560
_diffrn_reflns_theta_min         2.959
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     80.00 126.00   0.50    0.50    --   42.10  77.00  30.00   92
  2  ω     27.00  81.00   0.50    0.50    --   42.10 -82.00   0.00  108
  3  ω     85.00 110.00   0.50    0.50    --   42.10  77.00 -90.00   50
  4  ω    -43.00  54.00   0.50    0.50    --   42.10 -57.00 -30.00  194
  5  ω     86.00 132.00   0.50    0.50    --   42.10  77.00-120.00   92
  6  ω     89.00 119.00   0.50    0.50    --   42.10  77.00-180.00   60
  7  ω    152.00 182.00   0.50    0.50    --  102.30  82.00  60.00   60
  8  ω     33.00 142.00   0.50    0.50    --  102.30 -82.00  30.00  218
  9  ω     17.00 135.00   0.50    0.50    --  102.30 -63.00  30.00  236
 10  ω     17.00  42.00   0.50    0.50    --  102.30 -50.00-180.00   50
 11  ω     49.00 118.00   0.50    0.50    --  102.30 -50.00-180.00  138
 12  ω     95.00 150.00   0.50    0.50    --  102.30 -38.00-150.00  110
 13  ω     60.00 191.00   0.50    0.50    --  102.30   0.00 -60.00  262
 14  ω     19.00  48.00   0.50    0.50    --  102.30   0.00 -60.00   58
 15  ω     96.00 122.00   0.50    0.50    --   42.30  77.00-180.00   52
 16  ω     92.00 118.00   0.50    0.50    --  101.60  77.00   0.00   52
 17  ω     10.00  69.00   0.50    0.50    --   42.30  69.00  67.95  118
 18  ω    107.00 132.00   0.50    0.50    --   42.30  38.00 150.00   50
 19  ω      8.00  51.00   0.50    0.50    --   42.30  69.00 167.32   86
 20  ω     96.00 122.00   0.50    0.50    --   42.30  69.00  67.95   52
 21  ω      6.00  74.00   0.50    0.50    --   42.30  72.00 122.26  136
 22  ω     30.00  82.00   0.50    0.50    --   42.30  57.00  30.00  104
 23  ω     -4.00  24.00   0.50    0.50    --   42.30  38.00 150.00   56
 24  ω     66.00  76.00   0.50    0.50    --  101.60  70.00 141.06   20
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0910221000
_diffrn_orient_matrix_UB_12      -0.0053296000
_diffrn_orient_matrix_UB_13      0.0783588000
_diffrn_orient_matrix_UB_21      -0.1385863000
_diffrn_orient_matrix_UB_22      -0.0307633000
_diffrn_orient_matrix_UB_23      -0.0661540000
_diffrn_orient_matrix_UB_31      0.0340077000
_diffrn_orient_matrix_UB_32      -0.1391786000
_diffrn_orient_matrix_UB_33      0.0116057000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.475
_reflns_Friedel_fraction_full    0.532
_reflns_Friedel_fraction_max     0.532
_reflns_number_gt                3999
_reflns_number_total             4060
_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       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.018(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4060
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0692P)²+0.6597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0939
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31),
 C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
;
_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 0.88290(4) 0.56349(4) 0.06594(3) 0.03518(15) Uani 1 1 d . . . . .
N1 N 0.5054(4) 0.2560(3) 0.0674(2) 0.0250(7) Uani 1 1 d . . . . .
C1 C 0.2237(4) 0.8484(4) 0.3805(3) 0.0257(8) Uani 1 1 d . . . . .
C2 C 0.1370(4) 0.9478(4) 0.3278(2) 0.0249(9) Uani 1 1 d . . . . .
C3 C 0.1859(5) 0.9968(4) 0.2521(3) 0.0291(9) Uani 1 1 d . . . . .
H3 H 0.269369 0.963313 0.232845 0.035 Uiso 1 1 calc R U . . .
C4 C 0.1148(5) 1.0934(4) 0.2046(3) 0.0344(11) Uani 1 1 d . . . . .
H4 H 0.150549 1.125071 0.154457 0.041 Uiso 1 1 calc R U . . .
C5 C -0.0126(5) 1.1437(4) 0.2327(3) 0.0358(10) Uani 1 1 d . . . . .
H5 H -0.059501 1.211217 0.202966 0.043 Uiso 1 1 calc R U . . .
C6 C -0.0667(5) 1.0915(4) 0.3045(3) 0.0335(11) Uani 1 1 d . . . . .
H6 H -0.153093 1.121966 0.321862 0.040 Uiso 1 1 calc R U . . .
C7 C 0.0057(5) 0.9944(4) 0.3515(3) 0.0290(9) Uani 1 1 d . . . . .
H7 H -0.033442 0.959696 0.399398 0.035 Uiso 1 1 calc R U . . .
C8 C 0.2473(4) 0.8481(4) 0.4718(3) 0.0259(8) Uani 1 1 d . . . . .
C9 C 0.3173(4) 0.7422(4) 0.5251(3) 0.0271(9) Uani 1 1 d . . . . .
C10 C 0.2740(5) 0.6201(4) 0.5072(3) 0.0326(10) Uani 1 1 d . . . . .
H10 H 0.199243 0.602993 0.460687 0.039 Uiso 1 1 calc R U . . .
C11 C 0.3408(6) 0.5243(5) 0.5579(3) 0.0412(12) Uani 1 1 d . . . . .
H11 H 0.313446 0.443058 0.543515 0.049 Uiso 1 1 calc R U . . .
C12 C 0.4472(5) 0.5472(6) 0.6294(3) 0.0420(12) Uani 1 1 d . . . . .
H12 H 0.489838 0.481861 0.663862 0.050 Uiso 1 1 calc R U . . .
C13 C 0.4907(5) 0.6669(5) 0.6500(3) 0.0407(12) Uani 1 1 d . . . . .
H13 H 0.563013 0.682751 0.698196 0.049 Uiso 1 1 calc R U . . .
C14 C 0.4255(5) 0.7647(5) 0.5979(3) 0.0352(10) Uani 1 1 d . . . . .
H14 H 0.454651 0.845692 0.611994 0.042 Uiso 1 1 calc R U . . .
C15 C 0.2024(5) 0.9531(4) 0.5268(3) 0.0283(10) Uani 1 1 d . . . . .
C16 C 0.1305(5) 0.9306(5) 0.6010(3) 0.0344(11) Uani 1 1 d . . . . .
H16 H 0.110555 0.849453 0.616063 0.041 Uiso 1 1 calc R U . . .
C17 C 0.0886(6) 1.0261(5) 0.6520(3) 0.0401(14) Uani 1 1 d . . . . .
H17 H 0.040814 1.008649 0.701006 0.048 Uiso 1 1 calc R U . . .
C18 C 0.1162(6) 1.1470(6) 0.6316(4) 0.0415(13) Uani 1 1 d . . . . .
H18 H 0.086553 1.211307 0.666070 0.050 Uiso 1 1 calc R U . . .
C19 C 0.1888(6) 1.1719(5) 0.5594(3) 0.0382(11) Uani 1 1 d . . . . .
H19 H 0.207251 1.253600 0.544961 0.046 Uiso 1 1 calc R U . . .
C20 C 0.2343(4) 1.0771(5) 0.5081(2) 0.0286(9) Uani 1 1 d . . . . .
H20 H 0.286159 1.095369 0.460996 0.034 Uiso 1 1 calc R U . . .
C21 C 0.2823(4) 0.7486(4) 0.3265(2) 0.0242(8) Uani 1 1 d . . . . .
C22 C 0.4243(4) 0.6998(4) 0.3469(2) 0.0242(8) Uani 1 1 d . . . . .
H22 H 0.487290 0.732548 0.394726 0.029 Uiso 1 1 calc R U . . .
C23 C 0.4731(4) 0.6038(4) 0.2976(2) 0.0239(8) Uani 1 1 d . . . . .
H23 H 0.567976 0.573186 0.312279 0.029 Uiso 1 1 calc R U . . .
C24 C 0.3794(4) 0.5529(5) 0.2256(2) 0.0246(8) Uani 1 1 d . . . . .
C25 C 0.2402(4) 0.6028(4) 0.2035(2) 0.0247(9) Uani 1 1 d . . . . .
H25 H 0.177544 0.570325 0.155326 0.030 Uiso 1 1 calc R U . . .
C26 C 0.1931(4) 0.7002(4) 0.2519(2) 0.0247(8) Uani 1 1 d . . . . .
H26 H 0.100429 0.733955 0.234579 0.030 Uiso 1 1 calc R U . . .
C27 C 0.4257(4) 0.4472(4) 0.1728(2) 0.0226(8) Uani 1 1 d . . . . .
C28 C 0.5729(5) 0.4234(4) 0.1653(3) 0.0271(9) Uani 1 1 d . . . . .
H28 H 0.646071 0.472493 0.196405 0.033 Uiso 1 1 calc R U . . .
C29 C 0.6103(5) 0.3292(4) 0.1129(3) 0.0271(9) Uani 1 1 d . . . . .
H29 H 0.708770 0.314817 0.108351 0.033 Uiso 1 1 calc R U . . .
C30 C 0.3207(5) 0.3693(4) 0.1253(3) 0.0276(9) Uani 1 1 d . . . . .
H30 H 0.221514 0.381549 0.128798 0.033 Uiso 1 1 calc R U . . .
C31 C 0.3636(4) 0.2745(4) 0.0733(3) 0.0271(9) Uani 1 1 d . . . . .
H31 H 0.293070 0.223068 0.042087 0.033 Uiso 1 1 calc R U . . .
C32 C 0.5477(5) 0.1515(4) 0.0111(3) 0.0301(9) Uani 1 1 d . . . . .
H32A H 0.629791 0.176772 -0.018741 0.036 Uiso 1 1 calc R U . . .
H32B H 0.465898 0.131730 -0.034536 0.036 Uiso 1 1 calc R U . . .
C33 C 0.5899(5) 0.0380(4) 0.0668(2) 0.0276(10) Uani 1 1 d . . . . .
C34 C 0.4818(5) -0.0331(4) 0.0980(3) 0.0280(9) Uani 1 1 d . . . . .
H34 H 0.383460 -0.010729 0.084569 0.034 Uiso 1 1 calc R U . . .
C35 C 0.5211(5) -0.1383(4) 0.1494(3) 0.0330(10) Uani 1 1 d . . . . .
H35 H 0.449072 -0.185631 0.170935 0.040 Uiso 1 1 calc R U . . .
C36 C 0.6661(6) -0.1720(4) 0.1684(3) 0.0363(11) Uani 1 1 d . . . . .
H36 H 0.691592 -0.241570 0.203495 0.044 Uiso 1 1 calc R U . . .
C37 C 0.7747(5) -0.1038(4) 0.1360(3) 0.0382(11) Uani 1 1 d . . . . .
H37 H 0.872334 -0.128857 0.147656 0.046 Uiso 1 1 calc R U . . .
C38 C 0.7367(5) 0.0030(4) 0.0857(3) 0.0332(9) Uani 1 1 d . . . . .
H38 H 0.809297 0.050526 0.064982 0.040 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 C29 1.358(6) . ?
N1 C31 1.333(5) . ?
N1 C32 1.495(5) . ?
C1 C2 1.497(6) . ?
C1 C8 1.364(5) . ?
C1 C21 1.495(5) . ?
C2 C3 1.388(6) . ?
C2 C7 1.399(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.378(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.408(7) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.382(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.491(6) . ?
C8 C15 1.496(6) . ?
C9 C10 1.392(6) . ?
C9 C14 1.397(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.378(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.374(7) . ?
C12 H12 0.9300 . ?
C12 C13 1.375(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.400(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.397(6) . ?
C15 C20 1.408(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.373(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.401(6) . ?
C21 C26 1.398(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.400(5) . ?
C24 C25 1.385(6) . ?
C24 C27 1.487(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.398(6) . ?
C27 C30 1.399(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.361(6) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.381(6) . ?
C31 H31 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.505(6) . ?
C33 C34 1.389(6) . ?
C33 C38 1.392(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.394(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.372(7) . ?
C36 H36 0.9300 . ?
C36 C37 1.383(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.398(7) . ?
C38 H38 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
C29 N1 C32 120.3(3) . . ?
C31 N1 C29 120.7(4) . . ?
C31 N1 C32 119.0(3) . . ?
C8 C1 C2 122.4(4) . . ?
C8 C1 C21 122.0(4) . . ?
C21 C1 C2 115.7(3) . . ?
C3 C2 C1 120.0(4) . . ?
C3 C2 C7 117.5(4) . . ?
C7 C2 C1 122.5(3) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.1(4) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.3(4) . . ?
C5 C4 H4 120.3 . . ?
C4 C5 H5 120.4 . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 119.6 . . ?
C5 C6 C7 120.9(4) . . ?
C7 C6 H6 119.6 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.9(4) . . ?
C6 C7 H7 119.6 . . ?
C1 C8 C9 122.8(4) . . ?
C1 C8 C15 122.7(4) . . ?
C9 C8 C15 114.5(3) . . ?
C10 C9 C8 122.1(4) . . ?
C10 C9 C14 118.0(4) . . ?
C14 C9 C8 119.8(4) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.7(4) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(5) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C9 C14 C13 120.8(5) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C8 120.7(4) . . ?
C16 C15 C20 117.4(4) . . ?
C20 C15 C8 121.9(4) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.2(5) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(5) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 119.1(5) . . ?
C19 C18 H18 120.5 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(5) . . ?
C20 C19 H19 119.5 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.3(4) . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C1 123.2(3) . . ?
C26 C21 C1 119.5(4) . . ?
C26 C21 C22 117.4(4) . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.7(4) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.9(4) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 C27 121.7(4) . . ?
C25 C24 C23 118.9(4) . . ?
C25 C24 C27 119.5(3) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.9(4) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 119.4 . . ?
C25 C26 C21 121.2(4) . . ?
C25 C26 H26 119.4 . . ?
C28 C27 C24 122.5(4) . . ?
C28 C27 C30 117.0(4) . . ?
C30 C27 C24 120.5(4) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28 119.7 . . ?
N1 C29 C28 120.6(4) . . ?
N1 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C27 C30 H30 119.8 . . ?
C31 C30 C27 120.4(4) . . ?
C31 C30 H30 119.8 . . ?
N1 C31 C30 120.5(4) . . ?
N1 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
N1 C32 H32A 109.3 . . ?
N1 C32 H32B 109.3 . . ?
N1 C32 C33 111.4(3) . . ?
H32A C32 H32B 108.0 . . ?
C33 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 C38 119.9(4) . . ?
C38 C33 C32 120.2(4) . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.7(4) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.1(4) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.9(4) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.5(4) . . ?
C38 C37 H37 120.3 . . ?
C33 C38 C37 119.8(4) . . ?
C33 C38 H38 120.1 . . ?
C37 C38 H38 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 C32 C33 C34 74.8(5) . . . . ?
N1 C32 C33 C38 -106.3(4) . . . . ?
C1 C2 C3 C4 -176.0(4) . . . . ?
C1 C2 C7 C6 175.9(4) . . . . ?
C1 C8 C9 C10 -47.4(6) . . . . ?
C1 C8 C9 C14 135.5(4) . . . . ?
C1 C8 C15 C16 134.4(5) . . . . ?
C1 C8 C15 C20 -47.5(6) . . . . ?
C1 C21 C22 C23 177.3(4) . . . . ?
C1 C21 C26 C25 -176.1(4) . . . . ?
C2 C1 C8 C9 172.3(4) . . . . ?
C2 C1 C8 C15 -6.5(6) . . . . ?
C2 C1 C21 C22 137.9(4) . . . . ?
C2 C1 C21 C26 -42.3(5) . . . . ?
C2 C3 C4 C5 -0.7(7) . . . . ?
C3 C2 C7 C6 -4.3(6) . . . . ?
C3 C4 C5 C6 -2.8(7) . . . . ?
C4 C5 C6 C7 2.8(7) . . . . ?
C5 C6 C7 C2 0.9(7) . . . . ?
C7 C2 C3 C4 4.2(6) . . . . ?
C8 C1 C2 C3 137.4(4) . . . . ?
C8 C1 C2 C7 -42.8(6) . . . . ?
C8 C1 C21 C22 -42.4(6) . . . . ?
C8 C1 C21 C26 137.4(4) . . . . ?
C8 C9 C10 C11 -179.8(4) . . . . ?
C8 C9 C14 C13 178.7(4) . . . . ?
C8 C15 C16 C17 -179.9(4) . . . . ?
C8 C15 C20 C19 178.8(4) . . . . ?
C9 C8 C15 C16 -44.5(6) . . . . ?
C9 C8 C15 C20 133.6(4) . . . . ?
C9 C10 C11 C12 2.7(7) . . . . ?
C10 C9 C14 C13 1.5(7) . . . . ?
C10 C11 C12 C13 -1.5(7) . . . . ?
C11 C12 C13 C14 0.2(7) . . . . ?
C12 C13 C14 C9 -0.3(7) . . . . ?
C14 C9 C10 C11 -2.7(6) . . . . ?
C15 C8 C9 C10 131.5(4) . . . . ?
C15 C8 C9 C14 -45.6(5) . . . . ?
C15 C16 C17 C18 0.0(8) . . . . ?
C16 C15 C20 C19 -3.0(6) . . . . ?
C16 C17 C18 C19 -0.8(8) . . . . ?
C17 C18 C19 C20 -0.4(8) . . . . ?
C18 C19 C20 C15 2.4(7) . . . . ?
C20 C15 C16 C17 1.9(7) . . . . ?
C21 C1 C2 C3 -42.9(5) . . . . ?
C21 C1 C2 C7 136.9(4) . . . . ?
C21 C1 C8 C9 -7.4(6) . . . . ?
C21 C1 C8 C15 173.8(4) . . . . ?
C21 C22 C23 C24 -0.3(6) . . . . ?
C22 C21 C26 C25 3.7(6) . . . . ?
C22 C23 C24 C25 2.0(6) . . . . ?
C22 C23 C24 C27 -178.0(4) . . . . ?
C23 C24 C25 C26 -0.8(6) . . . . ?
C23 C24 C27 C28 -26.1(6) . . . . ?
C23 C24 C27 C30 156.3(4) . . . . ?
C24 C25 C26 C21 -2.2(6) . . . . ?
C24 C27 C28 C29 -176.9(4) . . . . ?
C24 C27 C30 C31 177.2(4) . . . . ?
C25 C24 C27 C28 154.0(4) . . . . ?
C25 C24 C27 C30 -23.6(5) . . . . ?
C26 C21 C22 C23 -2.5(6) . . . . ?
C27 C24 C25 C26 179.2(4) . . . . ?
C27 C28 C29 N1 -0.4(6) . . . . ?
C27 C30 C31 N1 -0.2(6) . . . . ?
C28 C27 C30 C31 -0.5(6) . . . . ?
C29 N1 C31 C30 0.6(6) . . . . ?
C29 N1 C32 C33 82.7(5) . . . . ?
C30 C27 C28 C29 0.8(6) . . . . ?
C31 N1 C29 C28 -0.3(6) . . . . ?
C31 N1 C32 C33 -96.1(4) . . . . ?
C32 N1 C29 C28 -179.0(4) . . . . ?
C32 N1 C31 C30 179.3(4) . . . . ?
C32 C33 C34 C35 179.9(3) . . . . ?
C32 C33 C38 C37 -178.8(4) . . . . ?
C33 C34 C35 C36 -0.7(6) . . . . ?
C34 C33 C38 C37 0.1(6) . . . . ?
C34 C35 C36 C37 -0.9(7) . . . . ?
C35 C36 C37 C38 2.0(7) . . . . ?
C36 C37 C38 C33 -1.6(7) . . . . ?
C38 C33 C34 C35 1.1(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.081 0.301 -0.017 35.1 11.4 ?
2 0.081 0.801 0.017 35.1 11.1 ?
3 0.212 0.352 0.354 30.5 0.0 ?
4 0.788 0.852 0.646 30.5 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.550
_oxdiff_exptl_absorpt_empirical_full_min 0.664
