# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 2036199'
loop_
_audit_author_name
_audit_author_address
Li
;Zhejiang University of Technology
China
;
_audit_update_record             
;
2020-10-09 deposited with the CCDC.	2020-11-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H27 N3 O2'
_chemical_formula_sum            'C39 H27 N3 O2'
_chemical_formula_weight         569.63

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'
'-x, -y, -z'

_cell_length_a                   8.3383(14)
_cell_length_b                   12.876(2)
_cell_length_c                   14.922(3)
_cell_angle_alpha                66.714(2)
_cell_angle_beta                 81.446(2)
_cell_angle_gamma                84.374(3)
_cell_volume                     1453.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1920
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.55

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_F_000             596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.081
_shelx_estimated_absorpt_T_min   0.980
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10186
_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.497
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5098
_reflns_number_gt                2762
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'SMART (Bruker, 2008)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+1.0365P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5098
_refine_ls_number_parameters     397
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1563
_refine_ls_R_factor_gt           0.0846
_refine_ls_wR_factor_ref         0.2421
_refine_ls_wR_factor_gt          0.2059
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.088
_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_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 0.5745(5) 0.6936(4) 0.9600(3) 0.0363(11) Uani 1 1 d . . . . .
C2 C 0.4794(5) 0.7924(4) 0.9359(3) 0.0450(12) Uani 1 1 d . . . . .
H2 H 0.4599 0.8342 0.8712 0.054 Uiso 1 1 calc R U . . .
C3 C 0.4137(6) 0.8276(4) 1.0108(3) 0.0525(13) Uani 1 1 d . . . . .
H3 H 0.3494 0.8941 0.9958 0.063 Uiso 1 1 calc R U . . .
C4 C 0.4415(6) 0.7663(5) 1.1070(4) 0.0526(13) Uani 1 1 d . . . . .
H4 H 0.3995 0.7934 1.1554 0.063 Uiso 1 1 calc R U . . .
C5 C 0.5306(6) 0.6656(4) 1.1318(3) 0.0458(12) Uani 1 1 d . . . . .
H5 H 0.5458 0.6235 1.1971 0.055 Uiso 1 1 calc R U . . .
C6 C 0.5986(5) 0.6264(4) 1.0586(3) 0.0360(11) Uani 1 1 d . . . . .
C7 C 0.6937(5) 0.5275(4) 1.0596(3) 0.0384(11) Uani 1 1 d . . . . .
C8 C 0.7528(6) 0.4338(4) 1.1344(3) 0.0491(13) Uani 1 1 d . . . . .
H8 H 0.7268 0.4260 1.1995 0.059 Uiso 1 1 calc R U . . .
C9 C 0.8496(6) 0.3528(4) 1.1120(4) 0.0577(14) Uani 1 1 d . . . . .
H9 H 0.8874 0.2891 1.1621 0.069 Uiso 1 1 calc R U . . .
C10 C 0.8914(6) 0.3659(4) 1.0143(4) 0.0552(14) Uani 1 1 d . . . . .
H10 H 0.9600 0.3116 0.9999 0.066 Uiso 1 1 calc R U . . .
C11 C 0.8332(5) 0.4577(4) 0.9383(3) 0.0461(12) Uani 1 1 d . . . . .
H11 H 0.8625 0.4660 0.8733 0.055 Uiso 1 1 calc R U . . .
C12 C 0.7300(5) 0.5370(4) 0.9615(3) 0.0355(11) Uani 1 1 d . . . . .
C13 C 0.6594(5) 0.6763(4) 0.7977(3) 0.0342(10) Uani 1 1 d . . . . .
C14 C 0.6717(5) 0.7911(4) 0.7388(3) 0.0422(12) Uani 1 1 d . . . . .
H14 H 0.6794 0.8430 0.7669 0.051 Uiso 1 1 calc R U . . .
C15 C 0.6722(5) 0.8270(4) 0.6386(3) 0.0386(11) Uani 1 1 d . . . . .
H15 H 0.6780 0.9039 0.6001 0.046 Uiso 1 1 calc R U . . .
C16 C 0.6645(4) 0.7531(3) 0.5935(3) 0.0296(10) Uani 1 1 d . . . . .
C17 C 0.6536(5) 0.6382(3) 0.6529(3) 0.0335(10) Uani 1 1 d . . . . .
H17 H 0.6479 0.5862 0.6245 0.040 Uiso 1 1 calc R U . . .
C18 C 0.6511(5) 0.6009(4) 0.7537(3) 0.0362(11) Uani 1 1 d . . . . .
H18 H 0.6438 0.5241 0.7923 0.043 Uiso 1 1 calc R U . . .
C19 C 0.6760(5) 0.7955(3) 0.4854(3) 0.0343(10) Uani 1 1 d . U . . .
C20 C 0.7326(6) 0.9451(4) 0.3314(3) 0.0415(11) Uani 1 1 d . . . . .
C21 C 0.8942(6) 0.9697(3) 0.2712(3) 0.0410(11) Uani 1 1 d . . . . .
C22 C 0.8998(7) 1.0258(4) 0.1697(3) 0.0655(16) Uani 1 1 d . . . . .
H22 H 0.8039 1.0499 0.1412 0.079 Uiso 1 1 calc R U . . .
C23 C 1.0476(9) 1.0457(5) 0.1114(4) 0.0790(19) Uani 1 1 d . . . . .
H23 H 1.0512 1.0844 0.0437 0.095 Uiso 1 1 calc R U . . .
C24 C 1.1881(8) 1.0088(5) 0.1529(5) 0.0701(18) Uani 1 1 d . . . . .
H24 H 1.2873 1.0212 0.1132 0.084 Uiso 1 1 calc R U . . .
C25 C 1.1841(6) 0.9539(5) 0.2521(4) 0.0625(15) Uani 1 1 d . . . . .
H25 H 1.2807 0.9297 0.2799 0.075 Uiso 1 1 calc R U . . .
C26 C 1.0373(6) 0.9339(4) 0.3118(3) 0.0482(13) Uani 1 1 d . . . . .
H26 H 1.0354 0.8961 0.3794 0.058 Uiso 1 1 calc R U . . .
C27 C 0.4970(6) 0.6779(5) 0.4469(4) 0.0597(14) Uani 1 1 d . U . . .
C28 C 0.3622(5) 0.7122(4) 0.5093(3) 0.0449(12) Uani 1 1 d . . . . .
C29 C 0.3204(5) 0.8203(4) 0.5040(4) 0.0557(14) Uani 1 1 d . . . . .
H29 H 0.3850 0.8798 0.4627 0.067 Uiso 1 1 calc R U . . .
C30 C 0.1850(6) 0.8408(5) 0.5586(4) 0.0671(16) Uani 1 1 d . . . . .
H30 H 0.1563 0.9141 0.5543 0.081 Uiso 1 1 calc R U . . .
C31 C 0.0924(6) 0.7542(8) 0.6191(4) 0.080(2) Uani 1 1 d . . . . .
H31 H 0.0011 0.7687 0.6572 0.097 Uiso 1 1 calc R U . . .
C32 C 0.1285(7) 0.6480(7) 0.6258(4) 0.0756(19) Uani 1 1 d . . . . .
H32 H 0.0625 0.5899 0.6679 0.091 Uiso 1 1 calc R U . . .
C33 C 0.2644(7) 0.6248(4) 0.5699(4) 0.0598(14) Uani 1 1 d . . . . .
H33 H 0.2893 0.5515 0.5731 0.072 Uiso 1 1 calc R U . . .
C34 C 0.7787(5) 0.6991(4) 0.3690(3) 0.0394(11) Uani 1 1 d . U . . .
C35 C 0.9185(6) 0.6537(4) 0.4110(4) 0.0506(13) Uani 1 1 d . . . . .
H35 H 0.9198 0.6314 0.4783 0.061 Uiso 1 1 calc R U . . .
C36 C 1.0581(7) 0.6413(5) 0.3515(6) 0.084(2) Uani 1 1 d . . . . .
H36 H 1.1553 0.6134 0.3778 0.101 Uiso 1 1 calc R U . . .
C37 C 1.0495(10) 0.6712(7) 0.2532(7) 0.103(3) Uani 1 1 d . . . . .
H37 H 1.1414 0.6631 0.2123 0.124 Uiso 1 1 calc R U . . .
C38 C 0.9082(11) 0.7122(6) 0.2155(5) 0.092(2) Uani 1 1 d . . . . .
H38 H 0.9033 0.7296 0.1492 0.110 Uiso 1 1 calc R U . . .
C39 C 0.7743(7) 0.7284(4) 0.2719(4) 0.0619(15) Uani 1 1 d . . . . .
H39 H 0.6792 0.7596 0.2442 0.074 Uiso 1 1 calc R U . . .
N1 N 0.6561(4) 0.6380(3) 0.9008(2) 0.0379(9) Uani 1 1 d . . . . .
N2 N 0.7360(4) 0.8910(3) 0.4334(2) 0.0371(9) Uani 1 1 d . . . . .
N3 N 0.6417(5) 0.7219(3) 0.4365(3) 0.0530(10) Uani 1 1 d . U . . .
O1 O 0.6052(4) 0.9772(3) 0.2967(2) 0.0626(10) Uani 1 1 d . . . . .
O2 O 0.4813(4) 0.6167(4) 0.4029(3) 0.0845(13) Uani 1 1 d . 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
C1 C2 1.378(6) . ?
C1 N1 1.408(5) . ?
C1 C6 1.414(6) . ?
C2 C3 1.388(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.380(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.401(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.428(6) . ?
C7 C8 1.388(6) . ?
C7 C12 1.409(6) . ?
C8 C9 1.371(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.394(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.382(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(6) . ?
C11 H11 0.9300 . ?
C12 N1 1.403(5) . ?
C13 C18 1.381(6) . ?
C13 C14 1.394(6) . ?
C13 N1 1.416(5) . ?
C14 C15 1.379(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.376(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.397(5) . ?
C16 C19 1.476(6) . ?
C17 C18 1.384(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 N2 1.271(5) . ?
C19 N3 1.474(6) . ?
C20 O1 1.215(5) . ?
C20 N2 1.405(5) . ?
C20 C21 1.491(6) . ?
C21 C26 1.374(6) . ?
C21 C22 1.391(6) . ?
C22 C23 1.382(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.362(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.362(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.384(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 O2 1.235(6) . ?
C27 N3 1.345(6) . ?
C27 C28 1.497(7) . ?
C28 C29 1.375(6) . ?
C28 C33 1.380(7) . ?
C29 C30 1.359(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.349(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.338(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.385(8) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C39 1.350(6) . ?
C34 C35 1.374(6) . ?
C34 N3 1.494(5) . ?
C35 C36 1.392(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.373(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.350(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.347(8) . ?
C38 H38 0.9300 . ?
C39 H39 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
C2 C1 N1 130.7(4) . . ?
C2 C1 C6 121.5(4) . . ?
N1 C1 C6 107.7(4) . . ?
C1 C2 C3 118.0(4) . . ?
C1 C2 H2 121.0 . . ?
C3 C2 H2 121.0 . . ?
C4 C3 C2 121.6(5) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C5 C4 C3 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 118.4(4) . . ?
C5 C6 C7 133.8(4) . . ?
C1 C6 C7 107.8(4) . . ?
C8 C7 C12 119.6(4) . . ?
C8 C7 C6 133.0(4) . . ?
C12 C7 C6 107.4(4) . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.0(5) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 121.5(5) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 118.3(4) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C11 C12 N1 130.8(4) . . ?
C11 C12 C7 120.6(4) . . ?
N1 C12 C7 108.4(4) . . ?
C18 C13 C14 119.0(4) . . ?
C18 C13 N1 120.7(4) . . ?
C14 C13 N1 120.3(4) . . ?
C15 C14 C13 119.4(4) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 122.4(4) . . ?
C16 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C15 C16 C17 117.8(4) . . ?
C15 C16 C19 120.0(4) . . ?
C17 C16 C19 122.1(4) . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C13 C18 C17 120.9(4) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
N2 C19 N3 119.0(4) . . ?
N2 C19 C16 119.5(4) . . ?
N3 C19 C16 120.8(4) . . ?
O1 C20 N2 121.2(4) . . ?
O1 C20 C21 123.0(4) . . ?
N2 C20 C21 115.5(4) . . ?
C26 C21 C22 119.0(4) . . ?
C26 C21 C20 122.3(4) . . ?
C22 C21 C20 118.6(5) . . ?
C23 C22 C21 120.1(6) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.1(5) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.4(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 120.4(5) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 120.1(5) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
O2 C27 N3 119.4(5) . . ?
O2 C27 C28 124.4(5) . . ?
N3 C27 C28 116.2(5) . . ?
C29 C28 C33 119.4(4) . . ?
C29 C28 C27 126.6(4) . . ?
C33 C28 C27 113.7(5) . . ?
C30 C29 C28 120.3(5) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C31 C30 C29 119.7(6) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C30 121.7(5) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C33 119.9(5) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C28 C33 C32 118.9(5) . . ?
C28 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C39 C34 C35 120.9(4) . . ?
C39 C34 N3 124.0(4) . . ?
C35 C34 N3 114.9(4) . . ?
C34 C35 C36 119.1(5) . . ?
C34 C35 H35 120.5 . . ?
C36 C35 H35 120.5 . . ?
C37 C36 C35 118.6(6) . . ?
C37 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
C38 C37 C36 120.3(6) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C39 C38 C37 121.3(6) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C34 119.7(6) . . ?
C38 C39 H39 120.1 . . ?
C34 C39 H39 120.2 . . ?
C12 N1 C1 108.6(3) . . ?
C12 N1 C13 125.8(3) . . ?
C1 N1 C13 125.6(4) . . ?
C19 N2 C20 123.7(4) . . ?
C27 N3 C19 124.6(4) . . ?
C27 N3 C34 119.3(4) . . ?
C19 N3 C34 116.1(4) . . ?

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 C1 C2 C3 -179.9(4) . . . . ?
C6 C1 C2 C3 3.1(7) . . . . ?
C1 C2 C3 C4 -0.1(7) . . . . ?
C2 C3 C4 C5 -2.6(7) . . . . ?
C3 C4 C5 C6 2.2(7) . . . . ?
C4 C5 C6 C1 0.8(6) . . . . ?
C4 C5 C6 C7 -179.3(4) . . . . ?
C2 C1 C6 C5 -3.5(6) . . . . ?
N1 C1 C6 C5 178.9(4) . . . . ?
C2 C1 C6 C7 176.6(4) . . . . ?
N1 C1 C6 C7 -1.1(5) . . . . ?
C5 C6 C7 C8 0.2(8) . . . . ?
C1 C6 C7 C8 -179.8(5) . . . . ?
C5 C6 C7 C12 -178.4(5) . . . . ?
C1 C6 C7 C12 1.5(5) . . . . ?
C12 C7 C8 C9 1.8(7) . . . . ?
C6 C7 C8 C9 -176.8(5) . . . . ?
C7 C8 C9 C10 1.4(7) . . . . ?
C8 C9 C10 C11 -2.1(8) . . . . ?
C9 C10 C11 C12 -0.6(7) . . . . ?
C10 C11 C12 N1 178.5(4) . . . . ?
C10 C11 C12 C7 3.8(7) . . . . ?
C8 C7 C12 C11 -4.5(6) . . . . ?
C6 C7 C12 C11 174.4(4) . . . . ?
C8 C7 C12 N1 179.7(4) . . . . ?
C6 C7 C12 N1 -1.4(5) . . . . ?
C18 C13 C14 C15 1.2(6) . . . . ?
N1 C13 C14 C15 -179.0(4) . . . . ?
C13 C14 C15 C16 -1.4(7) . . . . ?
C14 C15 C16 C17 0.9(6) . . . . ?
C14 C15 C16 C19 -176.1(4) . . . . ?
C15 C16 C17 C18 -0.2(6) . . . . ?
C19 C16 C17 C18 176.8(4) . . . . ?
C14 C13 C18 C17 -0.5(6) . . . . ?
N1 C13 C18 C17 179.7(4) . . . . ?
C16 C17 C18 C13 0.0(6) . . . . ?
C15 C16 C19 N2 19.1(6) . . . . ?
C17 C16 C19 N2 -157.8(4) . . . . ?
C15 C16 C19 N3 -170.0(4) . . . . ?
C17 C16 C19 N3 13.1(6) . . . . ?
O1 C20 C21 C26 179.2(5) . . . . ?
N2 C20 C21 C26 5.0(6) . . . . ?
O1 C20 C21 C22 -4.2(7) . . . . ?
N2 C20 C21 C22 -178.3(4) . . . . ?
C26 C21 C22 C23 -0.6(8) . . . . ?
C20 C21 C22 C23 -177.3(5) . . . . ?
C21 C22 C23 C24 1.1(9) . . . . ?
C22 C23 C24 C25 -1.1(9) . . . . ?
C23 C24 C25 C26 0.7(8) . . . . ?
C22 C21 C26 C25 0.1(7) . . . . ?
C20 C21 C26 C25 176.7(4) . . . . ?
C24 C25 C26 C21 -0.2(7) . . . . ?
O2 C27 C28 C29 -129.7(6) . . . . ?
N3 C27 C28 C29 47.4(7) . . . . ?
O2 C27 C28 C33 43.4(7) . . . . ?
N3 C27 C28 C33 -139.4(5) . . . . ?
C33 C28 C29 C30 0.7(8) . . . . ?
C27 C28 C29 C30 173.5(5) . . . . ?
C28 C29 C30 C31 0.7(8) . . . . ?
C29 C30 C31 C32 -1.2(9) . . . . ?
C30 C31 C32 C33 0.2(9) . . . . ?
C29 C28 C33 C32 -1.7(7) . . . . ?
C27 C28 C33 C32 -175.3(5) . . . . ?
C31 C32 C33 C28 1.2(8) . . . . ?
C39 C34 C35 C36 2.1(7) . . . . ?
N3 C34 C35 C36 -172.9(4) . . . . ?
C34 C35 C36 C37 -2.4(8) . . . . ?
C35 C36 C37 C38 0.4(10) . . . . ?
C36 C37 C38 C39 2.2(11) . . . . ?
C37 C38 C39 C34 -2.6(10) . . . . ?
C35 C34 C39 C38 0.4(8) . . . . ?
N3 C34 C39 C38 174.9(5) . . . . ?
C11 C12 N1 C1 -174.5(4) . . . . ?
C7 C12 N1 C1 0.7(5) . . . . ?
C11 C12 N1 C13 7.0(7) . . . . ?
C7 C12 N1 C13 -177.8(4) . . . . ?
C2 C1 N1 C12 -177.1(4) . . . . ?
C6 C1 N1 C12 0.2(5) . . . . ?
C2 C1 N1 C13 1.4(7) . . . . ?
C6 C1 N1 C13 178.7(4) . . . . ?
C18 C13 N1 C12 37.2(6) . . . . ?
C14 C13 N1 C12 -142.6(4) . . . . ?
C18 C13 N1 C1 -141.0(4) . . . . ?
C14 C13 N1 C1 39.2(6) . . . . ?
N3 C19 N2 C20 17.7(6) . . . . ?
C16 C19 N2 C20 -171.3(4) . . . . ?
O1 C20 N2 C19 64.9(6) . . . . ?
C21 C20 N2 C19 -120.8(4) . . . . ?
O2 C27 N3 C19 -179.7(4) . . . . ?
C28 C27 N3 C19 3.0(7) . . . . ?
O2 C27 N3 C34 2.2(7) . . . . ?
C28 C27 N3 C34 -175.1(4) . . . . ?
N2 C19 N3 C27 -126.0(5) . . . . ?
C16 C19 N3 C27 63.1(6) . . . . ?
N2 C19 N3 C34 52.2(5) . . . . ?
C16 C19 N3 C34 -118.7(4) . . . . ?
C39 C34 N3 C27 59.5(6) . . . . ?
C35 C34 N3 C27 -125.7(5) . . . . ?
C39 C34 N3 C19 -118.8(5) . . . . ?
C35 C34 N3 C19 56.0(5) . . . . ?

_refine_diff_density_max         0.930
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.075

