# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2233673'
loop_
_audit_author_name
_audit_author_address
'Shuxin Wang'
;The Hong Kong Polytechnic University
Hong Kong
;
_audit_update_record             
;
2022-12-31 deposited with the CCDC.	2023-03-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H28 N2'
_chemical_formula_sum            'C38 H28 N2'
_chemical_formula_weight         512.62

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'

_space_group_crystal_system      trigonal
_space_group_IT_number           144
_space_group_name_H-M_alt        'P 31'
_space_group_name_Hall           'P 31'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'

_cell_length_a                   15.0831(18)
_cell_length_b                   15.0831(18)
_cell_length_c                   10.1945(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2008.5(6)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1545
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.65

_exptl_crystal_description       needle-shaped
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_F_000             810.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13394
_diffrn_reflns_av_unetI/netI     0.2142
_diffrn_reflns_av_R_equivalents  0.1298
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.534
_diffrn_reflns_theta_max         26.451
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5510
_reflns_number_gt                2964
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.996
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.995

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   7(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5510
_refine_ls_number_parameters     364
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1728
_refine_ls_R_factor_gt           0.0899
_refine_ls_wR_factor_ref         0.1729
_refine_ls_wR_factor_gt          0.1465
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001

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
C1 C -0.3078(6) 0.1748(6) 0.3310(9) 0.036(2) Uani 1 1 d . . . . .
H1 H -0.377470 0.132496 0.306791 0.043 Uiso 1 1 calc R U . . .
C2 C -0.2341(6) 0.2224(6) 0.2367(9) 0.034(2) Uani 1 1 d . . . . .
H2 H -0.252634 0.212246 0.146632 0.041 Uiso 1 1 calc R U . . .
C3 C -0.1323(6) 0.2856(6) 0.2723(10) 0.036(2) Uani 1 1 d . . . . .
H3 H -0.081213 0.318901 0.206992 0.043 Uiso 1 1 calc R U . . .
C4 C -0.1066(5) 0.2994(5) 0.4022(9) 0.024(2) Uani 1 1 d . . . . .
C5 C -0.1792(6) 0.2521(7) 0.4974(9) 0.041(2) Uani 1 1 d . . . . .
H5 H -0.160791 0.262357 0.587536 0.049 Uiso 1 1 calc R U . . .
C6 C -0.2801(7) 0.1889(8) 0.4598(11) 0.054(3) Uani 1 1 d . . . . .
H6 H -0.330900 0.154625 0.525214 0.065 Uiso 1 1 calc R U . . .
C7 C 0.0550(6) 0.4679(6) 0.4397(8) 0.024(2) Uani 1 1 d . . . . .
C8 C 0.0062(6) 0.5230(6) 0.4092(8) 0.028(2) Uani 1 1 d . . . . .
H8 H -0.065292 0.488025 0.392174 0.034 Uiso 1 1 calc R U . . .
C9 C 0.0625(7) 0.6298(6) 0.4037(8) 0.034(2) Uani 1 1 d . . . . .
H9 H 0.028605 0.666963 0.384031 0.041 Uiso 1 1 calc R U . . .
C10 C 0.1668(7) 0.6822(6) 0.4266(9) 0.038(2) Uani 1 1 d . . . . .
H10 H 0.205294 0.754600 0.418643 0.045 Uiso 1 1 calc R U . . .
C11 C 0.2139(6) 0.6272(6) 0.4612(9) 0.034(2) Uani 1 1 d . . . . .
H11 H 0.285169 0.661975 0.479627 0.041 Uiso 1 1 calc R U . . .
C12 C 0.1577(5) 0.5217(6) 0.4689(8) 0.025(2) Uani 1 1 d . . . . .
H12 H 0.191019 0.485267 0.495297 0.029 Uiso 1 1 calc R U . . .
C13 C 0.0541(5) 0.3043(5) 0.4604(8) 0.024(2) Uani 1 1 d . . . . .
C14 C 0.0609(6) 0.2720(5) 0.5843(9) 0.029(2) Uani 1 1 d . . . . .
H14 H 0.030979 0.286831 0.656925 0.035 Uiso 1 1 calc R U . . .
C15 C 0.1113(5) 0.2181(5) 0.6022(8) 0.0237(19) Uani 1 1 d . . . . .
H15 H 0.116303 0.196111 0.687792 0.028 Uiso 1 1 calc R U . . .
C16 C 0.1550(5) 0.1952(5) 0.4969(8) 0.0152(17) Uani 1 1 d . . . . .
C17 C 0.1487(5) 0.2292(5) 0.3726(9) 0.0243(19) Uani 1 1 d . . . . .
H17 H 0.178788 0.215007 0.299721 0.029 Uiso 1 1 calc R U . . .
C18 C 0.0979(6) 0.2844(6) 0.3552(9) 0.027(2) Uani 1 1 d . . . . .
H18 H 0.093686 0.308116 0.270370 0.033 Uiso 1 1 calc R U . . .
C19 C 0.2087(5) 0.1356(5) 0.5221(8) 0.0192(18) Uani 1 1 d . . . . .
C20 C 0.1508(5) 0.0326(5) 0.5626(8) 0.0225(19) Uani 1 1 d . . . . .
C21 C 0.0404(5) -0.0205(5) 0.5708(8) 0.0247(19) Uani 1 1 d . . . . .
H21 H 0.005491 0.015922 0.552651 0.030 Uiso 1 1 calc R U . . .
C22 C -0.0151(6) -0.1215(5) 0.6039(8) 0.025(2) Uani 1 1 d . . . . .
H22 H -0.087707 -0.155174 0.605870 0.030 Uiso 1 1 calc R U . . .
C23 C 0.0359(6) -0.1756(6) 0.6352(9) 0.030(2) Uani 1 1 d . . . . .
H23 H -0.002703 -0.245375 0.661007 0.036 Uiso 1 1 calc R U . . .
C24 C 0.1381(6) -0.1298(5) 0.6288(8) 0.026(2) Uani 1 1 d . . . . .
H24 H 0.169988 -0.168982 0.648109 0.031 Uiso 1 1 calc R U . . .
C25 C 0.2014(5) -0.0241(6) 0.5941(8) 0.0221(19) Uani 1 1 d . . . . .
C26 C 0.3075(6) 0.0236(5) 0.5855(8) 0.0214(19) Uani 1 1 d . . . . .
C27 C 0.3663(5) 0.1265(6) 0.5477(8) 0.0237(19) Uani 1 1 d . . . . .
C28 C 0.4757(5) 0.1806(6) 0.5435(8) 0.025(2) Uani 1 1 d . . . . .
H28 H 0.510661 0.144846 0.565198 0.030 Uiso 1 1 calc R U . . .
C29 C 0.5320(6) 0.2815(6) 0.5096(9) 0.034(2) Uani 1 1 d . . . . .
H29 H 0.604618 0.315008 0.509210 0.040 Uiso 1 1 calc R U . . .
C30 C 0.4813(6) 0.3362(6) 0.4751(8) 0.027(2) Uani 1 1 d . . . . .
H30 H 0.520090 0.406048 0.449615 0.032 Uiso 1 1 calc R U . . .
C31 C 0.3774(5) 0.2888(5) 0.4783(8) 0.0244(19) Uani 1 1 d . . . . .
H31 H 0.344602 0.326623 0.456607 0.029 Uiso 1 1 calc R U . . .
C32 C 0.3162(5) 0.1831(5) 0.5138(8) 0.0202(18) Uani 1 1 d . . . . .
C33 C 0.3614(5) -0.0351(5) 0.6152(8) 0.0206(18) Uani 1 1 d . . . . .
C34 C 0.4168(5) -0.0512(6) 0.5172(9) 0.026(2) Uani 1 1 d . . . . .
H34 H 0.419218 -0.026539 0.430787 0.031 Uiso 1 1 calc R U . . .
C35 C 0.4693(6) -0.1045(6) 0.5474(8) 0.025(2) Uani 1 1 d . . . . .
C36 C 0.4608(6) -0.1386(6) 0.6752(9) 0.030(2) Uani 1 1 d . . . . .
H36 H 0.495868 -0.173592 0.700466 0.036 Uiso 1 1 calc R U . . .
C37 C 0.4034(6) -0.1233(6) 0.7654(9) 0.032(2) Uani 1 1 d . . . . .
H37 H 0.398622 -0.149448 0.851467 0.038 Uiso 1 1 calc R U . . .
C38 C 0.5311(7) -0.1199(7) 0.4472(10) 0.048(3) Uani 1 1 d . . . . .
H38A H 0.603594 -0.080934 0.471553 0.071 Uiso 1 1 calc R U . . .
H38B H 0.521280 -0.096050 0.361852 0.071 Uiso 1 1 calc R U . . .
H38C H 0.509384 -0.192787 0.441646 0.071 Uiso 1 1 calc R U . . .
N1 N 0.0009(4) 0.3610(5) 0.4439(8) 0.0312(18) Uani 1 1 d . . . . .
N2 N 0.3518(5) -0.0717(4) 0.7381(7) 0.0280(17) 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
C1 C6 1.362(13) . ?
C1 C2 1.370(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.367(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(11) . ?
C4 N1 1.472(9) . ?
C5 C6 1.386(11) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.376(10) . ?
C7 C8 1.393(10) . ?
C7 N1 1.397(9) . ?
C8 C9 1.396(11) . ?
C8 H8 0.9500 . ?
C9 C10 1.382(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(11) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.369(11) . ?
C13 C14 1.376(11) . ?
C13 N1 1.446(9) . ?
C14 C15 1.375(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(11) . ?
C16 C19 1.503(9) . ?
C17 C18 1.396(10) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C32 1.410(10) . ?
C19 C20 1.411(9) . ?
C20 C25 1.438(10) . ?
C20 C21 1.445(10) . ?
C21 C22 1.363(10) . ?
C21 H21 0.9500 . ?
C22 C23 1.410(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.339(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.435(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(10) . ?
C26 C27 1.402(10) . ?
C26 C33 1.503(9) . ?
C27 C28 1.429(9) . ?
C27 C32 1.437(10) . ?
C28 C29 1.366(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.421(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.359(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.433(9) . ?
C31 H31 0.9500 . ?
C33 N2 1.347(10) . ?
C33 C34 1.400(11) . ?
C34 C35 1.414(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(11) . ?
C35 C38 1.477(11) . ?
C36 C37 1.361(11) . ?
C36 H36 0.9500 . ?
C37 N2 1.376(9) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

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 C1 C2 119.3(8) . . ?
C6 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
C1 C2 C3 120.3(9) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.3(8) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 121.1(8) . . ?
C5 C4 N1 117.8(8) . . ?
C3 C4 N1 121.0(7) . . ?
C4 C5 C6 118.7(9) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C1 C6 C5 121.3(9) . . ?
C1 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C12 C7 C8 118.2(7) . . ?
C12 C7 N1 120.6(7) . . ?
C8 C7 N1 121.2(7) . . ?
C7 C8 C9 119.9(7) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 121.0(7) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 118.7(8) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C12 C11 C10 120.2(8) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C7 C12 C11 121.9(7) . . ?
C7 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C18 C13 C14 120.8(7) . . ?
C18 C13 N1 120.7(7) . . ?
C14 C13 N1 118.5(7) . . ?
C15 C14 C13 119.5(8) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C14 C15 C16 121.0(8) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C17 119.0(6) . . ?
C15 C16 C19 118.7(7) . . ?
C17 C16 C19 122.3(7) . . ?
C16 C17 C18 119.7(8) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 120.0(8) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C32 C19 C20 119.9(7) . . ?
C32 C19 C16 120.9(6) . . ?
C20 C19 C16 119.2(6) . . ?
C19 C20 C25 120.0(7) . . ?
C19 C20 C21 122.3(7) . . ?
C25 C20 C21 117.7(6) . . ?
C22 C21 C20 121.8(7) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 119.7(7) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.7(7) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 122.7(7) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C26 C25 C20 119.6(7) . . ?
C26 C25 C24 123.0(7) . . ?
C20 C25 C24 117.4(6) . . ?
C25 C26 C27 121.1(6) . . ?
C25 C26 C33 120.2(7) . . ?
C27 C26 C33 118.6(6) . . ?
C26 C27 C28 123.4(7) . . ?
C26 C27 C32 119.6(6) . . ?
C28 C27 C32 117.0(7) . . ?
C29 C28 C27 122.7(7) . . ?
C29 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C28 C29 C30 119.7(7) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C31 C30 C29 120.1(7) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 121.6(7) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 H31 119.2 . . ?
C19 C32 C31 121.2(7) . . ?
C19 C32 C27 119.8(6) . . ?
C31 C32 C27 118.9(7) . . ?
N2 C33 C34 123.0(7) . . ?
N2 C33 C26 116.7(7) . . ?
C34 C33 C26 120.3(7) . . ?
C33 C34 C35 119.7(8) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 116.3(7) . . ?
C36 C35 C38 122.7(7) . . ?
C34 C35 C38 121.0(8) . . ?
C37 C36 C35 121.4(7) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C36 C37 N2 123.2(8) . . ?
C36 C37 H37 118.4 . . ?
N2 C37 H37 118.4 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C7 N1 C13 120.6(6) . . ?
C7 N1 C4 122.9(6) . . ?
C13 N1 C4 115.0(6) . . ?
C33 N2 C37 116.3(7) . . ?

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
C6 C1 C2 C3 -1.0(13) . . . . ?
C1 C2 C3 C4 0.2(13) . . . . ?
C2 C3 C4 C5 0.0(12) . . . . ?
C2 C3 C4 N1 176.6(7) . . . . ?
C3 C4 C5 C6 0.4(13) . . . . ?
N1 C4 C5 C6 -176.3(8) . . . . ?
C2 C1 C6 C5 1.4(14) . . . . ?
C4 C5 C6 C1 -1.2(15) . . . . ?
C12 C7 C8 C9 2.6(12) . . . . ?
N1 C7 C8 C9 -179.0(8) . . . . ?
C7 C8 C9 C10 0.8(13) . . . . ?
C8 C9 C10 C11 -3.0(13) . . . . ?
C9 C10 C11 C12 1.8(13) . . . . ?
C8 C7 C12 C11 -4.0(12) . . . . ?
N1 C7 C12 C11 177.7(8) . . . . ?
C10 C11 C12 C7 1.8(13) . . . . ?
C18 C13 C14 C15 -0.7(11) . . . . ?
N1 C13 C14 C15 -179.9(7) . . . . ?
C13 C14 C15 C16 -0.4(11) . . . . ?
C14 C15 C16 C17 1.1(11) . . . . ?
C14 C15 C16 C19 -179.7(7) . . . . ?
C15 C16 C17 C18 -0.8(10) . . . . ?
C19 C16 C17 C18 -179.9(7) . . . . ?
C14 C13 C18 C17 1.1(11) . . . . ?
N1 C13 C18 C17 -179.7(7) . . . . ?
C16 C17 C18 C13 -0.3(11) . . . . ?
C15 C16 C19 C32 -108.7(8) . . . . ?
C17 C16 C19 C32 70.4(10) . . . . ?
C15 C16 C19 C20 67.3(9) . . . . ?
C17 C16 C19 C20 -113.6(8) . . . . ?
C32 C19 C20 C25 -0.6(11) . . . . ?
C16 C19 C20 C25 -176.6(7) . . . . ?
C32 C19 C20 C21 -178.9(7) . . . . ?
C16 C19 C20 C21 5.1(11) . . . . ?
C19 C20 C21 C22 176.7(8) . . . . ?
C25 C20 C21 C22 -1.6(12) . . . . ?
C20 C21 C22 C23 2.0(13) . . . . ?
C21 C22 C23 C24 -2.1(14) . . . . ?
C22 C23 C24 C25 1.8(14) . . . . ?
C19 C20 C25 C26 0.6(12) . . . . ?
C21 C20 C25 C26 179.0(8) . . . . ?
C19 C20 C25 C24 -177.2(7) . . . . ?
C21 C20 C25 C24 1.2(11) . . . . ?
C23 C24 C25 C26 -179.0(9) . . . . ?
C23 C24 C25 C20 -1.4(12) . . . . ?
C20 C25 C26 C27 0.6(12) . . . . ?
C24 C25 C26 C27 178.2(8) . . . . ?
C20 C25 C26 C33 -178.7(7) . . . . ?
C24 C25 C26 C33 -1.0(12) . . . . ?
C25 C26 C27 C28 176.8(8) . . . . ?
C33 C26 C27 C28 -4.0(12) . . . . ?
C25 C26 C27 C32 -1.7(12) . . . . ?
C33 C26 C27 C32 177.6(7) . . . . ?
C26 C27 C28 C29 -178.3(8) . . . . ?
C32 C27 C28 C29 0.2(12) . . . . ?
C27 C28 C29 C30 -0.9(14) . . . . ?
C28 C29 C30 C31 1.4(13) . . . . ?
C29 C30 C31 C32 -1.2(13) . . . . ?
C20 C19 C32 C31 -177.3(7) . . . . ?
C16 C19 C32 C31 -1.4(12) . . . . ?
C20 C19 C32 C27 -0.5(11) . . . . ?
C16 C19 C32 C27 175.4(7) . . . . ?
C30 C31 C32 C19 177.4(8) . . . . ?
C30 C31 C32 C27 0.5(12) . . . . ?
C26 C27 C32 C19 1.7(11) . . . . ?
C28 C27 C32 C19 -176.9(7) . . . . ?
C26 C27 C32 C31 178.5(8) . . . . ?
C28 C27 C32 C31 0.0(11) . . . . ?
C25 C26 C33 N2 -62.4(10) . . . . ?
C27 C26 C33 N2 118.4(8) . . . . ?
C25 C26 C33 C34 116.6(9) . . . . ?
C27 C26 C33 C34 -62.7(10) . . . . ?
N2 C33 C34 C35 -2.7(11) . . . . ?
C26 C33 C34 C35 178.4(7) . . . . ?
C33 C34 C35 C36 0.7(11) . . . . ?
C33 C34 C35 C38 -178.1(7) . . . . ?
C34 C35 C36 C37 1.2(11) . . . . ?
C38 C35 C36 C37 180.0(8) . . . . ?
C35 C36 C37 N2 -1.4(12) . . . . ?
C12 C7 N1 C13 -9.0(13) . . . . ?
C8 C7 N1 C13 172.7(8) . . . . ?
C12 C7 N1 C4 -174.4(8) . . . . ?
C8 C7 N1 C4 7.4(13) . . . . ?
C18 C13 N1 C7 -82.4(10) . . . . ?
C14 C13 N1 C7 96.9(9) . . . . ?
C18 C13 N1 C4 84.1(9) . . . . ?
C14 C13 N1 C4 -96.7(9) . . . . ?
C5 C4 N1 C7 -107.6(9) . . . . ?
C3 C4 N1 C7 75.7(11) . . . . ?
C5 C4 N1 C13 86.3(10) . . . . ?
C3 C4 N1 C13 -90.4(9) . . . . ?
C34 C33 N2 C37 2.6(10) . . . . ?
C26 C33 N2 C37 -178.5(7) . . . . ?
C36 C37 N2 C33 -0.6(11) . . . . ?

_refine_diff_density_max         0.305
_refine_diff_density_min         -0.284
_refine_diff_density_rms         0.070



