# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_zzz
_database_code_depnum_ccdc_archive 'CCDC 2082723'
_audit_update_record             
;
2021-05-10 deposited with the CCDC.	2021-12-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H20 N2'
_chemical_formula_weight         420.49

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'
H H 0.0000 0.0000 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.4424(11)
_cell_length_b                   17.3145(11)
_cell_length_c                   7.3180(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.009(2)
_cell_angle_gamma                90.00
_cell_volume                     2333.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4097
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      25.01

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22244
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4097
_reflns_number_gt                3791
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0288P)²+1.0649P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4097
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.1025
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N2 N 0.42207(10) 0.19335(11) -0.4308(3) 0.0689(5) Uani 1 1 d . . .
N1 N 0.16614(6) 0.07110(6) 0.32945(16) 0.0297(3) Uani 1 1 d . . .
C23 C 0.25025(8) -0.01960(8) 0.47413(19) 0.0316(3) Uani 1 1 d . . .
H23 H 0.2619 0.0181 0.5614 0.038 Uiso 1 1 calc R . .
C22 C 0.20177(7) -0.00270(8) 0.33232(19) 0.0286(3) Uani 1 1 d . . .
C21 C 0.18095(8) -0.05850(8) 0.19741(18) 0.0302(3) Uani 1 1 d . . .
C25 C 0.26583(8) -0.14745(8) 0.3587(2) 0.0360(3) Uani 1 1 d . . .
H25 H 0.2884 -0.1955 0.3655 0.043 Uiso 1 1 calc R . .
C20 C 0.21485(8) -0.13241(8) 0.2129(2) 0.0342(3) Uani 1 1 d . . .
C16 C 0.12731(8) -0.04577(9) 0.05552(19) 0.0349(3) Uani 1 1 d . . .
H16 H 0.1052 0.0023 0.0435 0.042 Uiso 1 1 calc R . .
C6 C 0.10774(7) 0.08552(8) 0.43747(19) 0.0305(3) Uani 1 1 d . . .
C24 C 0.28322(8) -0.09351(8) 0.4909(2) 0.0342(3) Uani 1 1 d . . .
C1 C 0.08645(8) 0.04634(9) 0.5913(2) 0.0351(3) Uani 1 1 d . . .
H1 H 0.1118 0.0033 0.6363 0.042 Uiso 1 1 calc R . .
C5 C 0.06968(8) 0.15029(8) 0.3645(2) 0.0336(3) Uani 1 1 d . . .
C19 C 0.19345(10) -0.19025(9) 0.0843(2) 0.0440(4) Uani 1 1 d . . .
H19 H 0.2154 -0.2386 0.0918 0.053 Uiso 1 1 calc R . .
C10 C 0.20112(9) 0.16005(8) -0.1209(2) 0.0383(3) Uani 1 1 d . . .
H10 H 0.1525 0.1696 -0.1533 0.046 Uiso 1 1 calc R . .
C9 C 0.22034(8) 0.13152(8) 0.0535(2) 0.0346(3) Uani 1 1 d . . .
C26 C 0.33385(9) -0.11112(9) 0.6495(2) 0.0404(4) Uani 1 1 d . . .
C8 C 0.16417(8) 0.12557(8) 0.1874(2) 0.0327(3) Uani 1 1 d . . .
C2 C 0.02623(8) 0.07369(9) 0.6747(2) 0.0392(4) Uani 1 1 d . . .
H2 H 0.0109 0.0489 0.7785 0.047 Uiso 1 1 calc R . .
C13 C 0.34570(9) 0.12908(10) -0.0273(2) 0.0464(4) Uani 1 1 d . . .
H13 H 0.3942 0.1180 0.0034 0.056 Uiso 1 1 calc R . .
C7 C 0.10648(8) 0.17396(8) 0.2076(2) 0.0367(3) Uani 1 1 d . . .
H7 H 0.0935 0.2153 0.1317 0.044 Uiso 1 1 calc R . .
C14 C 0.29339(9) 0.11545(9) 0.0975(2) 0.0418(4) Uani 1 1 d . . .
H14 H 0.3070 0.0953 0.2120 0.050 Uiso 1 1 calc R . .
C11 C 0.25285(9) 0.17435(9) -0.2457(2) 0.0421(4) Uani 1 1 d . . .
H11 H 0.2393 0.1939 -0.3608 0.050 Uiso 1 1 calc R . .
C4 C 0.00844(8) 0.17637(9) 0.4531(2) 0.0395(4) Uani 1 1 d . . .
H4 H -0.0177 0.2190 0.4087 0.047 Uiso 1 1 calc R . .
C18 C 0.14126(10) -0.17616(10) -0.0505(2) 0.0477(4) Uani 1 1 d . . .
H18 H 0.1279 -0.2149 -0.1336 0.057 Uiso 1 1 calc R . .
C3 C -0.01232(8) 0.13807(9) 0.6063(2) 0.0403(4) Uani 1 1 d . . .
H3 H -0.0527 0.1552 0.6656 0.048 Uiso 1 1 calc R . .
C17 C 0.10773(9) -0.10374(10) -0.0643(2) 0.0433(4) Uani 1 1 d . . .
H17 H 0.0718 -0.0949 -0.1558 0.052 Uiso 1 1 calc R . .
C30 C 0.36924(10) -0.09767(13) 0.9699(3) 0.0593(5) Uani 1 1 d . . .
H30 H 0.3611 -0.0769 1.0842 0.071 Uiso 1 1 calc R . .
C12 C 0.32575(9) 0.15936(9) -0.1984(2) 0.0423(4) Uani 1 1 d . . .
C31 C 0.32250(9) -0.08033(11) 0.8210(2) 0.0474(4) Uani 1 1 d . . .
H31 H 0.2832 -0.0478 0.8361 0.057 Uiso 1 1 calc R . .
C15 C 0.37993(10) 0.17746(10) -0.3270(3) 0.0518(4) Uani 1 1 d . . .
C28 C 0.44021(12) -0.17586(13) 0.7797(3) 0.0710(6) Uani 1 1 d . . .
H28 H 0.4803 -0.2075 0.7651 0.085 Uiso 1 1 calc R . .
C27 C 0.39347(10) -0.15946(11) 0.6309(3) 0.0563(5) Uani 1 1 d . . .
H27 H 0.4019 -0.1808 0.5173 0.068 Uiso 1 1 calc R . .
C29 C 0.42794(11) -0.14587(14) 0.9485(3) 0.0687(6) Uani 1 1 d . . .
H29 H 0.4590 -0.1579 1.0486 0.082 Uiso 1 1 calc R . .


_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
N2 C15 1.148(2) . ?
N1 C6 1.3916(18) . ?
N1 C8 1.4024(18) . ?
N1 C22 1.4365(17) . ?
C23 C22 1.366(2) . ?
C23 C24 1.419(2) . ?
C23 H23 0.9300 . ?
C22 C21 1.4198(19) . ?
C21 C16 1.413(2) . ?
C21 C20 1.426(2) . ?
C25 C24 1.370(2) . ?
C25 C20 1.409(2) . ?
C25 H25 0.9300 . ?
C20 C19 1.416(2) . ?
C16 C17 1.368(2) . ?
C16 H16 0.9300 . ?
C6 C1 1.388(2) . ?
C6 C5 1.413(2) . ?
C24 C26 1.483(2) . ?
C1 C2 1.379(2) . ?
C1 H1 0.9300 . ?
C5 C4 1.406(2) . ?
C5 C7 1.424(2) . ?
C19 C18 1.363(3) . ?
C19 H19 0.9300 . ?
C10 C11 1.377(2) . ?
C10 C9 1.397(2) . ?
C10 H10 0.9300 . ?
C9 C14 1.397(2) . ?
C9 C8 1.467(2) . ?
C26 C31 1.389(2) . ?
C26 C27 1.394(2) . ?
C8 C7 1.368(2) . ?
C2 C3 1.401(2) . ?
C2 H2 0.9300 . ?
C13 C14 1.383(2) . ?
C13 C12 1.389(2) . ?
C13 H13 0.9300 . ?
C7 H7 0.9300 . ?
C14 H14 0.9300 . ?
C11 C12 1.395(2) . ?
C11 H11 0.9300 . ?
C4 C3 1.374(2) . ?
C4 H4 0.9300 . ?
C18 C17 1.399(3) . ?
C18 H18 0.9300 . ?
C3 H3 0.9300 . ?
C17 H17 0.9300 . ?
C30 C29 1.382(3) . ?
C30 C31 1.386(2) . ?
C30 H30 0.9300 . ?
C12 C15 1.442(2) . ?
C31 H31 0.9300 . ?
C28 C29 1.370(3) . ?
C28 C27 1.383(3) . ?
C28 H28 0.9300 . ?
C27 H27 0.9300 . ?
C29 H29 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
C6 N1 C8 108.03(11) . . ?
C6 N1 C22 121.22(11) . . ?
C8 N1 C22 127.09(12) . . ?
C22 C23 C24 121.28(13) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C22 C21 121.67(13) . . ?
C23 C22 N1 118.85(12) . . ?
C21 C22 N1 119.23(12) . . ?
C16 C21 C22 123.93(13) . . ?
C16 C21 C20 119.02(13) . . ?
C22 C21 C20 117.00(13) . . ?
C24 C25 C20 122.06(13) . . ?
C24 C25 H25 119.0 . . ?
C20 C25 H25 119.0 . . ?
C25 C20 C19 121.62(14) . . ?
C25 C20 C21 119.88(13) . . ?
C19 C20 C21 118.43(15) . . ?
C17 C16 C21 120.48(15) . . ?
C17 C16 H16 119.8 . . ?
C21 C16 H16 119.8 . . ?
C1 C6 N1 129.27(13) . . ?
C1 C6 C5 122.57(13) . . ?
N1 C6 C5 108.16(12) . . ?
C25 C24 C23 118.05(14) . . ?
C25 C24 C26 121.79(14) . . ?
C23 C24 C26 120.14(14) . . ?
C2 C1 C6 117.36(14) . . ?
C2 C1 H1 121.3 . . ?
C6 C1 H1 121.3 . . ?
C4 C5 C6 118.41(14) . . ?
C4 C5 C7 135.04(14) . . ?
C6 C5 C7 106.55(13) . . ?
C18 C19 C20 121.04(15) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C11 C10 C9 121.21(15) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C14 C9 C10 118.45(14) . . ?
C14 C9 C8 122.60(14) . . ?
C10 C9 C8 118.76(14) . . ?
C31 C26 C27 118.40(16) . . ?
C31 C26 C24 120.65(14) . . ?
C27 C26 C24 120.94(16) . . ?
C7 C8 N1 108.78(13) . . ?
C7 C8 C9 127.55(13) . . ?
N1 C8 C9 123.42(13) . . ?
C1 C2 C3 121.38(15) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C14 C13 C12 119.91(16) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C8 C7 C5 108.47(13) . . ?
C8 C7 H7 125.8 . . ?
C5 C7 H7 125.8 . . ?
C13 C14 C9 120.79(15) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C10 C11 C12 119.61(15) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C3 C4 C5 119.10(14) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C19 C18 C17 120.34(14) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C4 C3 C2 121.18(14) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C16 C17 C18 120.67(16) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C29 C30 C31 120.0(2) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C13 C12 C11 120.00(15) . . ?
C13 C12 C15 120.68(16) . . ?
C11 C12 C15 119.30(16) . . ?
C30 C31 C26 120.66(17) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
N2 C15 C12 178.3(2) . . ?
C29 C28 C27 120.46(19) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C28 C27 C26 120.6(2) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C28 C29 C30 119.89(18) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 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
C24 C23 C22 C21 1.3(2) . . . . ?
C24 C23 C22 N1 175.54(12) . . . . ?
C6 N1 C22 C23 -78.61(17) . . . . ?
C8 N1 C22 C23 125.60(15) . . . . ?
C6 N1 C22 C21 95.76(15) . . . . ?
C8 N1 C22 C21 -60.03(18) . . . . ?
C23 C22 C21 C16 175.35(13) . . . . ?
N1 C22 C21 C16 1.1(2) . . . . ?
C23 C22 C21 C20 -2.11(19) . . . . ?
N1 C22 C21 C20 -176.32(12) . . . . ?
C24 C25 C20 C19 -175.48(14) . . . . ?
C24 C25 C20 C21 1.5(2) . . . . ?
C16 C21 C20 C25 -176.86(13) . . . . ?
C22 C21 C20 C25 0.73(19) . . . . ?
C16 C21 C20 C19 0.23(19) . . . . ?
C22 C21 C20 C19 177.82(13) . . . . ?
C22 C21 C16 C17 -176.82(13) . . . . ?
C20 C21 C16 C17 0.6(2) . . . . ?
C8 N1 C6 C1 178.84(14) . . . . ?
C22 N1 C6 C1 19.0(2) . . . . ?
C8 N1 C6 C5 -1.02(15) . . . . ?
C22 N1 C6 C5 -160.89(12) . . . . ?
C20 C25 C24 C23 -2.4(2) . . . . ?
C20 C25 C24 C26 176.57(13) . . . . ?
C22 C23 C24 C25 1.0(2) . . . . ?
C22 C23 C24 C26 -178.00(13) . . . . ?
N1 C6 C1 C2 179.22(13) . . . . ?
C5 C6 C1 C2 -0.9(2) . . . . ?
C1 C6 C5 C4 0.8(2) . . . . ?
N1 C6 C5 C4 -179.30(12) . . . . ?
C1 C6 C5 C7 -179.20(13) . . . . ?
N1 C6 C5 C7 0.67(15) . . . . ?
C25 C20 C19 C18 176.48(14) . . . . ?
C21 C20 C19 C18 -0.6(2) . . . . ?
C11 C10 C9 C14 -1.9(2) . . . . ?
C11 C10 C9 C8 173.25(14) . . . . ?
C25 C24 C26 C31 -143.74(16) . . . . ?
C23 C24 C26 C31 35.2(2) . . . . ?
C25 C24 C26 C27 35.6(2) . . . . ?
C23 C24 C26 C27 -145.47(16) . . . . ?
C6 N1 C8 C7 0.98(15) . . . . ?
C22 N1 C8 C7 159.34(13) . . . . ?
C6 N1 C8 C9 175.64(13) . . . . ?
C22 N1 C8 C9 -26.0(2) . . . . ?
C14 C9 C8 C7 140.44(16) . . . . ?
C10 C9 C8 C7 -34.5(2) . . . . ?
C14 C9 C8 N1 -33.2(2) . . . . ?
C10 C9 C8 N1 151.88(14) . . . . ?
C6 C1 C2 C3 0.5(2) . . . . ?
N1 C8 C7 C5 -0.56(16) . . . . ?
C9 C8 C7 C5 -174.93(14) . . . . ?
C4 C5 C7 C8 179.90(16) . . . . ?
C6 C5 C7 C8 -0.07(16) . . . . ?
C12 C13 C14 C9 0.2(3) . . . . ?
C10 C9 C14 C13 1.4(2) . . . . ?
C8 C9 C14 C13 -173.52(15) . . . . ?
C9 C10 C11 C12 0.7(2) . . . . ?
C6 C5 C4 C3 -0.2(2) . . . . ?
C7 C5 C4 C3 179.80(16) . . . . ?
C20 C19 C18 C17 0.1(2) . . . . ?
C5 C4 C3 C2 -0.2(2) . . . . ?
C1 C2 C3 C4 0.1(2) . . . . ?
C21 C16 C17 C18 -1.1(2) . . . . ?
C19 C18 C17 C16 0.8(2) . . . . ?
C14 C13 C12 C11 -1.4(2) . . . . ?
C14 C13 C12 C15 176.98(16) . . . . ?
C10 C11 C12 C13 1.0(2) . . . . ?
C10 C11 C12 C15 -177.46(15) . . . . ?
C29 C30 C31 C26 0.2(3) . . . . ?
C27 C26 C31 C30 -0.3(3) . . . . ?
C24 C26 C31 C30 179.07(16) . . . . ?
C13 C12 C15 N2 -146(8) . . . . ?
C11 C12 C15 N2 33(8) . . . . ?
C29 C28 C27 C26 1.1(3) . . . . ?
C31 C26 C27 C28 -0.3(3) . . . . ?
C24 C26 C27 C28 -179.69(18) . . . . ?
C27 C28 C29 C30 -1.2(3) . . . . ?
C31 C30 C29 C28 0.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.201
_refine_diff_density_rms         0.033

# SQUEEZE RESULTS (Version = 200618)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.500 -0.009 111 34 ' '
2 0.500 1.000 0.488 111 34 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?



