# Electronic Supplementary Material (ESI) for ChemComm.
# 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_202010225
_database_code_depnum_ccdc_archive 'CCDC 2056878'
loop_
_audit_author_name
_audit_author_address
yanhang
;Zhengzhou University
China
;
_audit_update_record             
;
2021-01-16 deposited with the CCDC.	2021-08-27 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         ?
_chemical_formula_sum            'C31 H24 N4 O2'
_chemical_formula_weight         484.54

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.4348(4)
_cell_length_b                   10.8834(5)
_cell_length_c                   24.5503(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2520.89(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.651
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22349
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.601
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_full        67.077
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4490
_reflns_number_gt                3996
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.748
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0582P)²+0.1303P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1568 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.19(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4490
_refine_ls_number_parameters     346
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1049
_refine_ls_wR_factor_gt          0.0993
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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
O1 O 0.3349(2) 0.4916(2) 0.18174(8) 0.0673(6) Uani 1 1 d . . . . .
N1 N 0.0977(3) 0.4712(2) 0.16612(10) 0.0603(7) Uani 1 1 d D . . . .
H1 H 0.092(4) 0.517(3) 0.1390(12) 0.077(12) Uiso 1 1 d D . . . .
C1 C -0.1614(4) 0.4196(4) 0.17847(15) 0.0733(9) Uani 1 1 d . . . . .
H1A H -0.1940 0.4684 0.1500 0.088 Uiso 1 1 calc R U . . .
O2 O 0.43406(19) 0.25558(18) 0.29848(8) 0.0521(5) Uani 1 1 d . . . . .
N2 N 0.4653(3) 0.0978(3) 0.24278(12) 0.0615(7) Uani 1 1 d . . . . .
H2A H 0.520(4) 0.073(3) 0.2678(15) 0.071(11) Uiso 1 1 d . . . . .
H2B H 0.432(4) 0.056(4) 0.2138(17) 0.085(12) Uiso 1 1 d . . . . .
C2 C -0.2545(3) 0.3528(4) 0.21027(17) 0.0765(10) Uani 1 1 d . . . . .
H2 H -0.3511 0.3573 0.2031 0.092 Uiso 1 1 calc R U . . .
N3 N 0.1922(4) 0.0864(3) 0.14912(13) 0.0897(11) Uani 1 1 d . . . . .
C3 C -0.2078(3) 0.2804(3) 0.25199(14) 0.0680(9) Uani 1 1 d . . . . .
H3 H -0.2728 0.2368 0.2729 0.082 Uiso 1 1 calc R U . . .
N4 N 0.3870(3) 0.5519(2) 0.44001(9) 0.0568(6) Uani 1 1 d . . . . .
C4 C -0.0644(3) 0.2716(3) 0.26336(12) 0.0535(6) Uani 1 1 d . . . . .
H4 H -0.0326 0.2215 0.2915 0.064 Uiso 1 1 calc R U . . .
C5 C 0.0302(3) 0.3378(2) 0.23253(10) 0.0429(5) Uani 1 1 d . . . . .
C6 C -0.0184(3) 0.4118(3) 0.19030(11) 0.0534(6) Uani 1 1 d . . . . .
C7 C 0.2211(3) 0.4459(3) 0.19191(10) 0.0483(6) Uani 1 1 d . . . . .
C8 C 0.1894(3) 0.3499(2) 0.23748(10) 0.0414(5) Uani 1 1 d . . . . .
C9 C 0.2681(3) 0.2310(2) 0.22606(10) 0.0456(6) Uani 1 1 d . . . . .
C10 C 0.3840(3) 0.1952(2) 0.25430(11) 0.0457(6) Uani 1 1 d . . . . .
C11 C 0.3554(3) 0.3547(2) 0.31857(9) 0.0399(5) Uani 1 1 d . . . . .
C12 C 0.2383(2) 0.4005(2) 0.29180(9) 0.0390(5) Uani 1 1 d . . . . .
C13 C 0.1705(3) 0.4988(2) 0.31704(10) 0.0469(6) Uani 1 1 d . . . . .
H13 H 0.0900 0.5318 0.3008 0.056 Uiso 1 1 calc R U . . .
C14 C 0.2183(3) 0.5489(3) 0.36519(11) 0.0512(6) Uani 1 1 d . . . . .
H14 H 0.1702 0.6155 0.3802 0.061 Uiso 1 1 calc R U . . .
C15 C 0.3375(3) 0.5020(2) 0.39205(10) 0.0449(6) Uani 1 1 d . . . . .
C16 C 0.4051(3) 0.4007(3) 0.36752(10) 0.0445(6) Uani 1 1 d . . . . .
H16 H 0.4832 0.3647 0.3842 0.053 Uiso 1 1 calc R U . . .
C17 C 0.2243(3) 0.1533(3) 0.18297(12) 0.0577(7) Uani 1 1 d . . . . .
C18 C 0.3069(3) 0.6414(3) 0.47192(11) 0.0566(7) Uani 1 1 d . . . . .
H18A H 0.2999 0.6124 0.5092 0.068 Uiso 1 1 calc R U . . .
H18B H 0.2115 0.6468 0.4574 0.068 Uiso 1 1 calc R U . . .
C19 C 0.3718(3) 0.7681(3) 0.47207(10) 0.0496(6) Uani 1 1 d . . . . .
C20 C 0.4322(4) 0.8212(4) 0.42640(13) 0.0733(10) Uani 1 1 d . . . . .
H20 H 0.4381 0.7772 0.3940 0.088 Uiso 1 1 calc R U . . .
C21 C 0.4841(4) 0.9409(4) 0.42909(17) 0.0836(11) Uani 1 1 d . . . . .
H21 H 0.5243 0.9768 0.3984 0.100 Uiso 1 1 calc R U . . .
C22 C 0.4761(4) 1.0055(3) 0.47650(17) 0.0735(9) Uani 1 1 d . . . . .
H22 H 0.5086 1.0862 0.4777 0.088 Uiso 1 1 calc R U . . .
C23 C 0.4214(4) 0.9533(3) 0.52179(15) 0.0723(9) Uani 1 1 d . . . . .
H23 H 0.4191 0.9971 0.5543 0.087 Uiso 1 1 calc R U . . .
C24 C 0.3689(3) 0.8350(3) 0.51974(12) 0.0573(7) Uani 1 1 d . . . . .
H24 H 0.3310 0.7998 0.5510 0.069 Uiso 1 1 calc R U . . .
C25 C 0.5131(3) 0.5071(3) 0.46709(12) 0.0607(8) Uani 1 1 d . . . . .
H25A H 0.5611 0.5763 0.4839 0.073 Uiso 1 1 calc R U . . .
H25B H 0.5763 0.4732 0.4398 0.073 Uiso 1 1 calc R U . . .
C26 C 0.4872(3) 0.4102(3) 0.51036(11) 0.0580(7) Uani 1 1 d . . . . .
C27 C 0.5961(4) 0.3730(4) 0.54425(14) 0.0796(11) Uani 1 1 d . . . . .
H27 H 0.6860 0.4069 0.5402 0.095 Uiso 1 1 calc R U . . .
C28 C 0.5721(6) 0.2845(4) 0.58476(15) 0.0909(14) Uani 1 1 d . . . . .
H28 H 0.6465 0.2593 0.6069 0.109 Uiso 1 1 calc R U . . .
C29 C 0.4416(6) 0.2355(4) 0.59189(15) 0.0876(13) Uani 1 1 d . . . . .
H29 H 0.4260 0.1780 0.6192 0.105 Uiso 1 1 calc R U . . .
C30 C 0.3327(5) 0.2711(4) 0.55870(16) 0.0837(11) Uani 1 1 d . . . . .
H30 H 0.2430 0.2372 0.5633 0.100 Uiso 1 1 calc R U . . .
C31 C 0.3559(4) 0.3577(3) 0.51812(14) 0.0701(9) Uani 1 1 d . . . . .
H31 H 0.2811 0.3807 0.4957 0.084 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
O1 C7 1.210(3) . ?
N1 C7 1.353(4) . ?
N1 C6 1.403(4) . ?
N1 H1 0.83(2) . ?
C1 C2 1.382(5) . ?
C1 C6 1.383(4) . ?
C1 H1A 0.9300 . ?
O2 C10 1.353(3) . ?
O2 C11 1.399(3) . ?
N2 C10 1.339(4) . ?
N2 H2A 0.85(4) . ?
N2 H2B 0.90(4) . ?
C2 C3 1.365(5) . ?
C2 H2 0.9300 . ?
N3 C17 1.146(4) . ?
C3 C4 1.385(4) . ?
C3 H3 0.9300 . ?
N4 C15 1.379(3) . ?
N4 C25 1.447(4) . ?
N4 C18 1.461(4) . ?
C4 C5 1.374(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(4) . ?
C5 C8 1.513(3) . ?
C7 C8 1.559(3) . ?
C8 C12 1.515(3) . ?
C8 C9 1.518(4) . ?
C9 C10 1.352(4) . ?
C9 C17 1.416(4) . ?
C11 C12 1.379(3) . ?
C11 C16 1.384(3) . ?
C12 C13 1.392(3) . ?
C13 C14 1.378(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.401(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.408(4) . ?
C16 H16 0.9300 . ?
C18 C19 1.508(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C24 1.379(4) . ?
C19 C20 1.384(4) . ?
C20 C21 1.393(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.362(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.351(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.516(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C31 1.378(5) . ?
C26 C27 1.383(5) . ?
C27 C28 1.403(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.353(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.367(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.389(5) . ?
C30 H30 0.9300 . ?
C31 H31 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
C7 N1 C6 112.3(2) . . ?
C7 N1 H1 123(3) . . ?
C6 N1 H1 124(3) . . ?
C2 C1 C6 118.0(3) . . ?
C2 C1 H1A 121.0 . . ?
C6 C1 H1A 121.0 . . ?
C10 O2 C11 118.12(19) . . ?
C10 N2 H2A 117(3) . . ?
C10 N2 H2B 112(3) . . ?
H2A N2 H2B 129(4) . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C15 N4 C25 122.5(2) . . ?
C15 N4 C18 123.1(3) . . ?
C25 N4 C18 113.8(2) . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 120.0(3) . . ?
C4 C5 C8 130.3(2) . . ?
C6 C5 C8 109.7(2) . . ?
C1 C6 C5 120.9(3) . . ?
C1 C6 N1 130.1(3) . . ?
C5 C6 N1 108.9(2) . . ?
O1 C7 N1 125.7(3) . . ?
O1 C7 C8 126.4(3) . . ?
N1 C7 C8 107.9(2) . . ?
C5 C8 C12 113.9(2) . . ?
C5 C8 C9 113.3(2) . . ?
C12 C8 C9 108.9(2) . . ?
C5 C8 C7 101.0(2) . . ?
C12 C8 C7 109.3(2) . . ?
C9 C8 C7 110.2(2) . . ?
C10 C9 C17 116.6(3) . . ?
C10 C9 C8 123.1(2) . . ?
C17 C9 C8 120.3(2) . . ?
N2 C10 C9 125.7(2) . . ?
N2 C10 O2 110.7(2) . . ?
C9 C10 O2 123.6(2) . . ?
C12 C11 C16 123.7(2) . . ?
C12 C11 O2 122.4(2) . . ?
C16 C11 O2 113.9(2) . . ?
C11 C12 C13 115.7(2) . . ?
C11 C12 C8 122.2(2) . . ?
C13 C12 C8 122.1(2) . . ?
C14 C13 C12 122.5(2) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C13 C14 C15 121.4(3) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
N4 C15 C14 122.0(3) . . ?
N4 C15 C16 121.4(3) . . ?
C14 C15 C16 116.6(2) . . ?
C11 C16 C15 120.1(2) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
N3 C17 C9 177.0(4) . . ?
N4 C18 C19 113.6(3) . . ?
N4 C18 H18A 108.8 . . ?
C19 C18 H18A 108.8 . . ?
N4 C18 H18B 108.8 . . ?
C19 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C24 C19 C20 118.3(3) . . ?
C24 C19 C18 118.5(3) . . ?
C20 C19 C18 123.2(3) . . ?
C19 C20 C21 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C19 C24 C23 121.1(3) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
N4 C25 C26 115.1(3) . . ?
N4 C25 H25A 108.5 . . ?
C26 C25 H25A 108.5 . . ?
N4 C25 H25B 108.5 . . ?
C26 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C31 C26 C27 117.6(3) . . ?
C31 C26 C25 122.0(3) . . ?
C27 C26 C25 120.4(3) . . ?
C26 C27 C28 120.5(4) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 119.7(4) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C29 C30 C31 120.1(4) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C26 C31 C30 121.5(3) . . ?
C26 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?

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 -0.4(6) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C3 C4 C5 C6 -0.4(4) . . . . ?
C3 C4 C5 C8 176.9(3) . . . . ?
C2 C1 C6 C5 0.7(5) . . . . ?
C2 C1 C6 N1 -178.1(3) . . . . ?
C4 C5 C6 C1 -0.3(4) . . . . ?
C8 C5 C6 C1 -178.2(3) . . . . ?
C4 C5 C6 N1 178.7(2) . . . . ?
C8 C5 C6 N1 0.9(3) . . . . ?
C7 N1 C6 C1 175.6(3) . . . . ?
C7 N1 C6 C5 -3.4(3) . . . . ?
C6 N1 C7 O1 -174.6(3) . . . . ?
C6 N1 C7 C8 4.3(3) . . . . ?
C4 C5 C8 C12 -59.1(4) . . . . ?
C6 C5 C8 C12 118.4(2) . . . . ?
C4 C5 C8 C9 66.1(3) . . . . ?
C6 C5 C8 C9 -116.4(2) . . . . ?
C4 C5 C8 C7 -176.1(3) . . . . ?
C6 C5 C8 C7 1.4(3) . . . . ?
O1 C7 C8 C5 175.5(3) . . . . ?
N1 C7 C8 C5 -3.4(3) . . . . ?
O1 C7 C8 C12 55.2(4) . . . . ?
N1 C7 C8 C12 -123.7(2) . . . . ?
O1 C7 C8 C9 -64.4(3) . . . . ?
N1 C7 C8 C9 116.7(2) . . . . ?
C5 C8 C9 C10 -141.6(3) . . . . ?
C12 C8 C9 C10 -13.8(3) . . . . ?
C7 C8 C9 C10 106.1(3) . . . . ?
C5 C8 C9 C17 40.6(3) . . . . ?
C12 C8 C9 C17 168.5(2) . . . . ?
C7 C8 C9 C17 -71.7(3) . . . . ?
C17 C9 C10 N2 4.6(4) . . . . ?
C8 C9 C10 N2 -173.3(3) . . . . ?
C17 C9 C10 O2 -176.0(3) . . . . ?
C8 C9 C10 O2 6.2(4) . . . . ?
C11 O2 C10 N2 -175.3(2) . . . . ?
C11 O2 C10 C9 5.2(4) . . . . ?
C10 O2 C11 C12 -7.0(3) . . . . ?
C10 O2 C11 C16 172.3(2) . . . . ?
C16 C11 C12 C13 0.3(4) . . . . ?
O2 C11 C12 C13 179.6(2) . . . . ?
C16 C11 C12 C8 178.3(2) . . . . ?
O2 C11 C12 C8 -2.4(4) . . . . ?
C5 C8 C12 C11 139.3(2) . . . . ?
C9 C8 C12 C11 11.8(3) . . . . ?
C7 C8 C12 C11 -108.6(3) . . . . ?
C5 C8 C12 C13 -42.8(3) . . . . ?
C9 C8 C12 C13 -170.3(2) . . . . ?
C7 C8 C12 C13 69.3(3) . . . . ?
C11 C12 C13 C14 1.1(4) . . . . ?
C8 C12 C13 C14 -176.9(2) . . . . ?
C12 C13 C14 C15 -1.0(4) . . . . ?
C25 N4 C15 C14 -177.7(3) . . . . ?
C18 N4 C15 C14 11.6(4) . . . . ?
C25 N4 C15 C16 2.2(4) . . . . ?
C18 N4 C15 C16 -168.5(3) . . . . ?
C13 C14 C15 N4 179.5(3) . . . . ?
C13 C14 C15 C16 -0.4(4) . . . . ?
C12 C11 C16 C15 -1.7(4) . . . . ?
O2 C11 C16 C15 178.9(2) . . . . ?
N4 C15 C16 C11 -178.2(2) . . . . ?
C14 C15 C16 C11 1.7(4) . . . . ?
C15 N4 C18 C19 -111.5(3) . . . . ?
C25 N4 C18 C19 77.0(3) . . . . ?
N4 C18 C19 C24 -141.1(3) . . . . ?
N4 C18 C19 C20 40.0(4) . . . . ?
C24 C19 C20 C21 -2.0(5) . . . . ?
C18 C19 C20 C21 177.0(3) . . . . ?
C19 C20 C21 C22 0.3(6) . . . . ?
C20 C21 C22 C23 1.8(6) . . . . ?
C21 C22 C23 C24 -2.1(6) . . . . ?
C20 C19 C24 C23 1.7(5) . . . . ?
C18 C19 C24 C23 -177.3(3) . . . . ?
C22 C23 C24 C19 0.3(6) . . . . ?
C15 N4 C25 C26 -93.1(3) . . . . ?
C18 N4 C25 C26 78.4(3) . . . . ?
N4 C25 C26 C31 8.1(4) . . . . ?
N4 C25 C26 C27 -170.8(3) . . . . ?
C31 C26 C27 C28 0.2(5) . . . . ?
C25 C26 C27 C28 179.2(3) . . . . ?
C26 C27 C28 C29 -1.0(6) . . . . ?
C27 C28 C29 C30 1.1(6) . . . . ?
C28 C29 C30 C31 -0.4(6) . . . . ?
C27 C26 C31 C30 0.5(5) . . . . ?
C25 C26 C31 C30 -178.5(3) . . . . ?
C29 C30 C31 C26 -0.4(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2A O1 0.85(4) 2.05(4) 2.885(4) 170(4) 4_645
N2 H2B N3 0.90(4) 2.78(4) 3.455(4) 132(3) .

_refine_diff_density_max         0.139
_refine_diff_density_min         -0.209
_refine_diff_density_rms         0.044

