# Electronic Supplementary Material (ESI) for Sustainable Energy & Fuels.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1909606'
loop_
_audit_author_name
_audit_author_address
'Shaikh M. Mobin'
;Indian Institute of Technology Indore
India
;
_audit_update_record             
;
2019-05-06 deposited with the CCDC.	2019-12-10 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            'C24 H25 N5 O4 Se'
_chemical_formula_weight         526.45

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'
Se Se -0.7943 1.1372 '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, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   4.8659(2)
_cell_length_b                   19.7685(6)
_cell_length_c                   27.0010(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2597.27(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2998
_cell_measurement_theta_min      3.9650
_cell_measurement_theta_max      59.7170

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_F_000             1080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    2.272
_shelx_estimated_absorpt_T_min   0.521
_shelx_estimated_absorpt_T_max   0.647
_exptl_absorpt_correction_T_min  0.49996
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_reflns_number            16728
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_av_R_equivalents  0.0801
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.274
_diffrn_reflns_theta_max         71.332
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4953
_reflns_number_gt                3275
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.695
_reflns_Friedel_fraction_max     0.980
_reflns_Friedel_fraction_full    0.997

_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       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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)+(0.1512P)²] 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-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 893 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4953
_refine_ls_number_parameters     310
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0690
_refine_ls_wR_factor_ref         0.2211
_refine_ls_wR_factor_gt          0.1872
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_restrained_S_all      0.868
_refine_ls_shift/su_max          0.001
_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
Se1 Se -0.0630(2) 0.50299(5) 0.13208(4) 0.0774(4) Uani 1 1 d . . . . .
O1 O 0.7331(12) 0.6691(4) 0.3163(2) 0.0712(17) Uani 1 1 d . . . . .
O2 O -0.0026(12) 0.5897(4) 0.4192(3) 0.083(2) Uani 1 1 d . . . . .
O3 O 0.499(2) 0.5103(4) 0.5294(3) 0.120(4) Uani 1 1 d . . . . .
O4 O 0.1890(18) 0.4314(4) 0.5193(2) 0.090(2) Uani 1 1 d . . . . .
H104 H 0.2020 0.4287 0.5495 0.136 Uiso 1 1 calc R U . . .
N1 N -0.0576(18) 0.5161(4) 0.1973(3) 0.071(2) Uani 1 1 d . . . . .
N2 N 0.1873(18) 0.5680(4) 0.1199(3) 0.068(2) Uani 1 1 d . . . . .
N3 N 0.2971(13) 0.6636(3) 0.3449(2) 0.0513(14) Uani 1 1 d . . . . .
H3N H 0.1271 0.6655 0.3362 0.062 Uiso 1 1 calc R U . . .
N4 N 0.4248(14) 0.5533(3) 0.4326(2) 0.0543(15) Uani 1 1 d . . . . .
H4N H 0.5964 0.5636 0.4329 0.065 Uiso 1 1 calc R U . . .
N5 N 0.611(2) 0.4551(4) 0.2892(3) 0.081(2) Uani 1 1 d . . . . .
H5N H 0.6808 0.4739 0.2634 0.097 Uiso 1 1 calc R U . . .
C1 C 0.1262(19) 0.5654(4) 0.2062(3) 0.061(2) Uani 1 1 d . . . . .
C2 C 0.2548(19) 0.5938(4) 0.1633(3) 0.061(2) Uani 1 1 d . . . . .
C3 C 0.457(2) 0.6458(5) 0.1701(3) 0.066(2) Uani 1 1 d . . . . .
H3 H 0.5434 0.6655 0.1429 0.080 Uiso 1 1 calc R U . . .
C4 C 0.5212(19) 0.6657(4) 0.2166(3) 0.060(2) Uani 1 1 d . . . . .
H4 H 0.6576 0.6980 0.2212 0.072 Uiso 1 1 calc R U . . .
C5 C 0.3852(16) 0.6384(4) 0.2585(3) 0.0517(18) Uani 1 1 d . . . . .
C6 C 0.1933(18) 0.5890(4) 0.2540(3) 0.060(2) Uani 1 1 d . . . . .
H6 H 0.1077 0.5710 0.2818 0.072 Uiso 1 1 calc R U . . .
C7 C 0.4850(16) 0.6593(4) 0.3086(3) 0.0538(18) Uani 1 1 d . . . . .
C8 C 0.3578(16) 0.6652(4) 0.3976(3) 0.0479(16) Uani 1 1 d . . . . .
H8 H 0.5578 0.6655 0.4019 0.058 Uiso 1 1 calc R U . . .
C9 C 0.2385(19) 0.7249(4) 0.4251(3) 0.062(2) Uani 1 1 d . . . . .
H9A H 0.0578 0.7341 0.4116 0.075 Uiso 1 1 calc R U . . .
H9B H 0.2136 0.7118 0.4595 0.075 Uiso 1 1 calc R U . . .
C10 C 0.403(3) 0.7901(5) 0.4240(4) 0.076(3) Uani 1 1 d . . . . .
H10 H 0.5851 0.7794 0.4375 0.091 Uiso 1 1 calc R U . . .
C11 C 0.276(3) 0.8423(5) 0.4589(5) 0.095(4) Uani 1 1 d . . . . .
H11A H 0.0941 0.8534 0.4477 0.142 Uiso 1 1 calc R U . . .
H11B H 0.3871 0.8824 0.4593 0.142 Uiso 1 1 calc R U . . .
H11C H 0.2658 0.8238 0.4918 0.142 Uiso 1 1 calc R U . . .
C12 C 0.450(4) 0.8192(6) 0.3731(5) 0.120(5) Uani 1 1 d . . . . .
H12A H 0.2772 0.8222 0.3559 0.180 Uiso 1 1 calc R U . . .
H12B H 0.5724 0.7904 0.3549 0.180 Uiso 1 1 calc R U . . .
H12C H 0.5286 0.8635 0.3760 0.180 Uiso 1 1 calc R U . . .
C13 C 0.2458(16) 0.5991(4) 0.4182(3) 0.0513(17) Uani 1 1 d . . . . .
C14 C 0.3443(17) 0.4870(4) 0.4477(3) 0.060(2) Uani 1 1 d . . . . .
H14 H 0.1551 0.4791 0.4367 0.072 Uiso 1 1 calc R U . . .
C15 C 0.355(2) 0.4788(5) 0.5029(4) 0.070(2) Uani 1 1 d . . . . .
C16 C 0.5310(19) 0.4329(4) 0.4238(3) 0.065(2) Uani 1 1 d . . . . .
H16A H 0.7190 0.4408 0.4343 0.078 Uiso 1 1 calc R U . . .
H16B H 0.4765 0.3887 0.4358 0.078 Uiso 1 1 calc R U . . .
C17 C 0.5211(18) 0.4327(4) 0.3688(4) 0.064(2) Uani 1 1 d . . . . .
C18 C 0.350(2) 0.3908(5) 0.3384(4) 0.066(2) Uani 1 1 d . . . . .
C19 C 0.148(2) 0.3415(5) 0.3477(5) 0.080(3) Uani 1 1 d . . . . .
H19 H 0.1035 0.3296 0.3800 0.097 Uiso 1 1 calc R U . . .
C20 C 0.020(3) 0.3117(6) 0.3094(6) 0.100(4) Uani 1 1 d . . . . .
H20 H -0.1175 0.2802 0.3159 0.120 Uiso 1 1 calc R U . . .
C21 C 0.085(3) 0.3262(7) 0.2603(6) 0.108(4) Uani 1 1 d . . . . .
H21 H -0.0069 0.3034 0.2351 0.129 Uiso 1 1 calc R U . . .
C22 C 0.280(3) 0.3733(7) 0.2482(5) 0.100(4) Uani 1 1 d . . . . .
H22 H 0.3233 0.3837 0.2155 0.120 Uiso 1 1 calc R U . . .
C23 C 0.412(2) 0.4055(5) 0.2891(4) 0.075(3) Uani 1 1 d . . . . .
C24 C 0.678(2) 0.4695(5) 0.3372(4) 0.072(2) Uani 1 1 d . . . . .
H24 H 0.8126 0.5002 0.3469 0.087 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
Se1 N1 1.779(8) . ?
Se1 N2 1.801(8) . ?
O1 C7 1.240(10) . ?
O2 C13 1.223(10) . ?
O3 C15 1.178(12) . ?
O4 C15 1.313(11) . ?
O4 H104 0.8200 . ?
N1 C1 1.344(11) . ?
N2 C2 1.321(10) . ?
N3 C7 1.342(10) . ?
N3 C8 1.454(9) . ?
N3 H3N 0.8600 . ?
N4 C13 1.315(10) . ?
N4 C14 1.427(10) . ?
N4 H4N 0.8600 . ?
N5 C23 1.379(13) . ?
N5 C24 1.365(12) . ?
N5 H5N 0.8600 . ?
C1 C2 1.429(12) . ?
C1 C6 1.411(11) . ?
C2 C3 1.436(13) . ?
C3 C4 1.353(11) . ?
C3 H3 0.9300 . ?
C4 C5 1.417(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.358(11) . ?
C5 C7 1.495(11) . ?
C6 H6 0.9300 . ?
C8 C9 1.511(10) . ?
C8 C13 1.521(10) . ?
C8 H8 0.9800 . ?
C9 C10 1.519(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C12 1.508(15) . ?
C10 C11 1.528(14) . ?
C10 H10 0.9800 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 C15 1.501(13) . ?
C14 C16 1.544(12) . ?
C14 H14 0.9800 . ?
C16 C17 1.486(13) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C24 1.357(13) . ?
C17 C18 1.433(14) . ?
C18 C23 1.397(14) . ?
C18 C19 1.404(15) . ?
C19 C20 1.344(16) . ?
C19 H19 0.9300 . ?
C20 C21 1.39(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.37(2) . ?
C21 H21 0.9300 . ?
C22 C23 1.426(15) . ?
C22 H22 0.9300 . ?
C24 H24 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
N1 Se1 N2 93.8(3) . . ?
C15 O4 H104 109.5 . . ?
C1 N1 Se1 107.0(6) . . ?
C2 N2 Se1 106.3(6) . . ?
C7 N3 C8 125.2(7) . . ?
C7 N3 H3N 117.4 . . ?
C8 N3 H3N 117.4 . . ?
C13 N4 C14 122.3(7) . . ?
C13 N4 H4N 118.8 . . ?
C14 N4 H4N 118.8 . . ?
C23 N5 C24 108.6(8) . . ?
C23 N5 H5N 125.7 . . ?
C24 N5 H5N 125.7 . . ?
N1 C1 C2 115.6(8) . . ?
N1 C1 C6 123.8(8) . . ?
C2 C1 C6 120.6(8) . . ?
N2 C2 C1 117.2(8) . . ?
N2 C2 C3 124.0(8) . . ?
C1 C2 C3 118.7(8) . . ?
C4 C3 C2 118.8(8) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 121.6(8) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 121.5(8) . . ?
C6 C5 C7 120.3(7) . . ?
C4 C5 C7 117.7(7) . . ?
C5 C6 C1 118.7(8) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
O1 C7 N3 122.1(8) . . ?
O1 C7 C5 120.7(8) . . ?
N3 C7 C5 117.1(7) . . ?
N3 C8 C9 114.9(7) . . ?
N3 C8 C13 105.4(6) . . ?
C9 C8 C13 110.7(6) . . ?
N3 C8 H8 108.5 . . ?
C9 C8 H8 108.5 . . ?
C13 C8 H8 108.5 . . ?
C10 C9 C8 116.8(7) . . ?
C10 C9 H9A 108.1 . . ?
C8 C9 H9A 108.1 . . ?
C10 C9 H9B 108.1 . . ?
C8 C9 H9B 108.1 . . ?
H9A C9 H9B 107.3 . . ?
C12 C10 C9 114.8(9) . . ?
C12 C10 C11 111.5(9) . . ?
C9 C10 C11 110.3(9) . . ?
C12 C10 H10 106.6 . . ?
C9 C10 H10 106.6 . . ?
C11 C10 H10 106.6 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 N4 122.9(8) . . ?
O2 C13 C8 119.5(8) . . ?
N4 C13 C8 117.5(7) . . ?
N4 C14 C15 112.0(7) . . ?
N4 C14 C16 110.7(7) . . ?
C15 C14 C16 108.7(8) . . ?
N4 C14 H14 108.4 . . ?
C15 C14 H14 108.4 . . ?
C16 C14 H14 108.4 . . ?
O3 C15 O4 122.6(10) . . ?
O3 C15 C14 124.4(9) . . ?
O4 C15 C14 113.0(8) . . ?
C17 C16 C14 113.7(7) . . ?
C17 C16 H16A 108.8 . . ?
C14 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C14 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C24 C17 C18 106.2(9) . . ?
C24 C17 C16 127.5(9) . . ?
C18 C17 C16 126.3(8) . . ?
C23 C18 C19 117.7(10) . . ?
C23 C18 C17 107.4(9) . . ?
C19 C18 C17 134.9(10) . . ?
C20 C19 C18 119.5(12) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C21 C20 C19 122.5(13) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
C20 C21 C22 121.6(13) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C21 C22 C23 115.6(13) . . ?
C21 C22 H22 122.2 . . ?
C23 C22 H22 122.2 . . ?
N5 C23 C18 107.3(9) . . ?
N5 C23 C22 129.5(11) . . ?
C18 C23 C22 123.2(11) . . ?
C17 C24 N5 110.5(10) . . ?
C17 C24 H24 124.8 . . ?
N5 C24 H24 124.8 . . ?

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
N2 Se1 N1 C1 -1.0(7) . . . . ?
N1 Se1 N2 C2 0.1(7) . . . . ?
Se1 N1 C1 C2 1.7(10) . . . . ?
Se1 N1 C1 C6 -178.4(7) . . . . ?
Se1 N2 C2 C1 0.9(11) . . . . ?
Se1 N2 C2 C3 177.7(8) . . . . ?
N1 C1 C2 N2 -1.8(13) . . . . ?
C6 C1 C2 N2 178.3(9) . . . . ?
N1 C1 C2 C3 -178.8(8) . . . . ?
C6 C1 C2 C3 1.3(13) . . . . ?
N2 C2 C3 C4 -176.2(9) . . . . ?
C1 C2 C3 C4 0.5(14) . . . . ?
C2 C3 C4 C5 -2.6(14) . . . . ?
C3 C4 C5 C6 2.9(13) . . . . ?
C3 C4 C5 C7 175.2(8) . . . . ?
C4 C5 C6 C1 -1.0(13) . . . . ?
C7 C5 C6 C1 -173.1(8) . . . . ?
N1 C1 C6 C5 179.1(8) . . . . ?
C2 C1 C6 C5 -1.0(13) . . . . ?
C8 N3 C7 O1 -13.9(13) . . . . ?
C8 N3 C7 C5 162.7(7) . . . . ?
C6 C5 C7 O1 136.6(9) . . . . ?
C4 C5 C7 O1 -35.8(12) . . . . ?
C6 C5 C7 N3 -40.1(11) . . . . ?
C4 C5 C7 N3 147.5(8) . . . . ?
C7 N3 C8 C9 125.2(8) . . . . ?
C7 N3 C8 C13 -112.6(8) . . . . ?
N3 C8 C9 C10 -84.1(9) . . . . ?
C13 C8 C9 C10 156.6(8) . . . . ?
C8 C9 C10 C12 60.5(13) . . . . ?
C8 C9 C10 C11 -172.5(9) . . . . ?
C14 N4 C13 O2 4.1(13) . . . . ?
C14 N4 C13 C8 -173.5(7) . . . . ?
N3 C8 C13 O2 -68.1(10) . . . . ?
C9 C8 C13 O2 56.7(10) . . . . ?
N3 C8 C13 N4 109.6(8) . . . . ?
C9 C8 C13 N4 -125.6(8) . . . . ?
C13 N4 C14 C15 -104.1(9) . . . . ?
C13 N4 C14 C16 134.4(8) . . . . ?
N4 C14 C15 O3 -26.2(15) . . . . ?
C16 C14 C15 O3 96.5(13) . . . . ?
N4 C14 C15 O4 155.1(8) . . . . ?
C16 C14 C15 O4 -82.3(10) . . . . ?
N4 C14 C16 C17 -60.9(10) . . . . ?
C15 C14 C16 C17 175.6(7) . . . . ?
C14 C16 C17 C24 88.3(11) . . . . ?
C14 C16 C17 C18 -94.5(10) . . . . ?
C24 C17 C18 C23 -0.6(10) . . . . ?
C16 C17 C18 C23 -178.3(8) . . . . ?
C24 C17 C18 C19 179.1(11) . . . . ?
C16 C17 C18 C19 1.4(17) . . . . ?
C23 C18 C19 C20 -1.4(15) . . . . ?
C17 C18 C19 C20 179.0(10) . . . . ?
C18 C19 C20 C21 2.0(18) . . . . ?
C19 C20 C21 C22 -2(2) . . . . ?
C20 C21 C22 C23 0.6(19) . . . . ?
C24 N5 C23 C18 2.0(11) . . . . ?
C24 N5 C23 C22 -179.1(11) . . . . ?
C19 C18 C23 N5 179.4(8) . . . . ?
C17 C18 C23 N5 -0.8(10) . . . . ?
C19 C18 C23 C22 0.4(15) . . . . ?
C17 C18 C23 C22 -179.9(9) . . . . ?
C21 C22 C23 N5 -178.8(11) . . . . ?
C21 C22 C23 C18 0.0(17) . . . . ?
C18 C17 C24 N5 1.9(11) . . . . ?
C16 C17 C24 N5 179.5(8) . . . . ?
C23 N5 C24 C17 -2.5(11) . . . . ?

_refine_diff_density_max         0.672
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.100

