# Supplementary Information (SI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_123
_database_code_depnum_ccdc_archive 'CCDC 2387892'
loop_
_audit_author_name
_audit_author_address
'Tian-Yang Yu'
;University
China
;
_audit_update_record             
;
2025-12-10 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_audit_creation_date             2025-12-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 N10 O16'
_chemical_formula_sum            'C5 N10 O16'
_chemical_formula_weight         456.15
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.9816(15)
_cell_length_b                   6.5292(4)
_cell_length_c                   19.4184(12)
_cell_angle_alpha                90
_cell_angle_beta                 111.089(2)
_cell_angle_gamma                90
_cell_volume                     3191.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3341
_cell_measurement_temperature    301.5
_cell_measurement_theta_max      25.425
_cell_measurement_theta_min      2.248
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.194
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1509 before and 0.0725 after correction.
The Ratio of minimum to maximum transmission is 0.7752.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.899
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11091
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.248
_diffrn_ambient_temperature      301.50
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1979
_reflns_number_total             2808
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX-II CCD diffractometer'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         2808
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0708
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0688P)²+7.9830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.1957
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N10-O15 \\sim N10-O15A
 with sigma of 0.02
 O14-O15 \\sim O14-O15A
 with sigma of 0.04
 C4-O15 \\sim C4-O15A
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
N10 \\sim O15 \\sim O15A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
3. Others
 Sof(O15A)=1-FVAR(1)
 Sof(O15)=FVAR(1)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
O8 O 0.25954(13) 0.8200(6) 0.43053(19) 0.0841(10) Uani 1 1 d . . . . .
N1 N 0.36194(12) 0.7662(5) 0.42829(17) 0.0586(8) Uani 1 1 d . . . . .
O7 O 0.32801(17) 1.1444(6) 0.4040(2) 0.0988(12) Uani 1 1 d . . . . .
N2 N 0.40067(11) 0.7442(5) 0.40046(18) 0.0570(8) Uani 1 1 d . . . . .
N5 N 0.29367(16) 0.4567(6) 0.2689(2) 0.0718(10) Uani 1 1 d . . . . .
O10 O 0.24716(14) 0.4551(6) 0.2560(2) 0.1030(13) Uani 1 1 d . . . . .
N4 N 0.26901(13) 0.6614(7) 0.4047(2) 0.0643(9) Uani 1 1 d . . . . .
O4 O 0.34610(16) 0.6285(7) 0.54674(19) 0.0966(11) Uani 1 1 d . . . . .
C3 C 0.37971(13) 0.6271(5) 0.34090(18) 0.0447(8) Uani 1 1 d . . . . .
N3 N 0.36412(17) 0.7985(7) 0.5567(2) 0.0758(11) Uani 1 1 d . . . . .
C2 C 0.32761(14) 0.5745(6) 0.33043(19) 0.0497(9) Uani 1 1 d . . . . .
O9 O 0.24318(13) 0.5084(6) 0.3934(2) 0.1042(13) Uani 1 1 d . . . . .
N9 N 0.42454(16) 0.3467(6) 0.2987(2) 0.0769(11) Uani 1 1 d . . . . .
N10 N 0.39107(18) 0.6624(8) 0.2195(2) 0.0830(12) Uani 1 1 d D U . . .
N7 N 0.33854(17) 1.0974(6) 0.4680(2) 0.0805(11) Uani 1 1 d . . . . .
O16 O 0.47441(17) 0.8394(7) 0.3167(3) 0.1137(14) Uani 1 1 d . . . . .
O12 O 0.4133(2) 0.2507(6) 0.3430(3) 0.1360(19) Uani 1 1 d . . . . .
O5 O 0.3768(2) 0.8967(7) 0.6117(2) 0.1235(16) Uani 1 1 d . . . . .
C1 C 0.31673(13) 0.6630(6) 0.3862(2) 0.0487(9) Uani 1 1 d . . . . .
N8 N 0.46921(16) 0.6750(8) 0.3366(3) 0.0769(11) Uani 1 1 d . . . . .
O11 O 0.31545(18) 0.3613(9) 0.2341(2) 0.141(2) Uani 1 1 d . . . . .
O13 O 0.44519(19) 0.2873(7) 0.2585(2) 0.1206(15) Uani 1 1 d . . . . .
O14 O 0.4152(2) 0.6287(7) 0.1816(2) 0.1199(15) Uani 1 1 d D . . . .
O6 O 0.3255(2) 1.1810(6) 0.5147(2) 0.1274(17) Uani 1 1 d . . . . .
C5 C 0.37202(16) 0.9023(6) 0.4907(2) 0.0591(10) Uani 1 1 d . . . . .
C4 C 0.41357(16) 0.5758(6) 0.2989(2) 0.0580(10) Uani 1 1 d D . . . .
N6 N 0.4311(2) 0.9682(10) 0.5195(3) 0.0941(14) Uani 1 1 d . . . . .
O17 O 0.50011(16) 0.5717(8) 0.3833(3) 0.1268(16) Uani 1 1 d . . . . .
O2 O 0.4394(2) 1.1377(9) 0.5040(3) 0.145(2) Uani 1 1 d . . . . .
O1 O 0.46092(17) 0.8369(10) 0.5537(3) 0.142(2) Uani 1 1 d . . . . .
O15 O 0.3611(6) 0.810(3) 0.2192(9) 0.111(4) Uani 0.51(2) 1 d D U P A 1
O15A O 0.3448(4) 0.699(3) 0.1940(6) 0.097(4) Uani 0.49(2) 1 d D U P A 2


_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
O8 N4 1.217(5) . ?
N1 N2 1.346(4) . ?
N1 C1 1.376(5) . ?
N1 C5 1.448(5) . ?
O7 N7 1.210(5) . ?
N2 C3 1.331(4) . ?
N5 O10 1.188(5) . ?
N5 C2 1.439(5) . ?
N5 O11 1.215(5) . ?
N4 O9 1.193(5) . ?
N4 C1 1.456(5) . ?
O4 N3 1.199(5) . ?
C3 C2 1.389(5) . ?
C3 C4 1.466(5) . ?
N3 O5 1.185(5) . ?
N3 C5 1.531(6) . ?
C2 C1 1.350(5) . ?
N9 O12 1.189(5) . ?
N9 O13 1.175(5) . ?
N9 C4 1.526(6) . ?
N10 O14 1.167(5) . ?
N10 C4 1.545(6) . ?
N10 O15 1.256(11) . ?
N10 O15A 1.190(9) . ?
N7 O6 1.213(5) . ?
N7 C5 1.532(6) . ?
O16 N8 1.167(5) . ?
N8 C4 1.555(6) . ?
N8 O17 1.195(6) . ?
C5 N6 1.549(6) . ?
N6 O2 1.188(7) . ?
N6 O1 1.199(7) . ?

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
N2 N1 C1 111.1(3) . . ?
N2 N1 C5 117.6(3) . . ?
C1 N1 C5 131.1(3) . . ?
C3 N2 N1 105.2(3) . . ?
O10 N5 C2 119.2(4) . . ?
O10 N5 O11 124.3(4) . . ?
O11 N5 C2 116.4(4) . . ?
O8 N4 C1 115.5(4) . . ?
O9 N4 O8 126.4(4) . . ?
O9 N4 C1 118.0(4) . . ?
N2 C3 C2 111.1(3) . . ?
N2 C3 C4 117.4(3) . . ?
C2 C3 C4 131.5(3) . . ?
O4 N3 C5 116.4(4) . . ?
O5 N3 O4 128.0(5) . . ?
O5 N3 C5 115.6(5) . . ?
C3 C2 N5 124.2(3) . . ?
C1 C2 N5 129.6(3) . . ?
C1 C2 C3 106.1(3) . . ?
O12 N9 C4 114.5(4) . . ?
O13 N9 O12 127.8(5) . . ?
O13 N9 C4 117.6(4) . . ?
O14 N10 C4 116.9(4) . . ?
O14 N10 O15 130.3(6) . . ?
O14 N10 O15A 121.0(8) . . ?
O15 N10 C4 107.8(7) . . ?
O15A N10 C4 117.7(6) . . ?
O7 N7 O6 128.9(4) . . ?
O7 N7 C5 113.7(4) . . ?
O6 N7 C5 117.3(4) . . ?
N1 C1 N4 122.0(3) . . ?
C2 C1 N1 106.5(3) . . ?
C2 C1 N4 131.5(3) . . ?
O16 N8 C4 115.9(5) . . ?
O16 N8 O17 129.6(5) . . ?
O17 N8 C4 114.5(4) . . ?
N1 C5 N3 112.9(3) . . ?
N1 C5 N7 110.9(3) . . ?
N1 C5 N6 109.4(3) . . ?
N3 C5 N7 111.3(3) . . ?
N3 C5 N6 104.9(4) . . ?
N7 C5 N6 107.3(4) . . ?
C3 C4 N9 112.7(3) . . ?
C3 C4 N10 111.8(3) . . ?
C3 C4 N8 109.4(3) . . ?
N9 C4 N10 111.3(4) . . ?
N9 C4 N8 104.7(3) . . ?
N10 C4 N8 106.5(3) . . ?
O2 N6 C5 115.4(6) . . ?
O2 N6 O1 131.1(6) . . ?
O1 N6 C5 113.5(5) . . ?

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
O8 N4 C1 N1 36.2(5) . . . . ?
O8 N4 C1 C2 -144.1(4) . . . . ?
N1 N2 C3 C2 0.2(4) . . . . ?
N1 N2 C3 C4 -179.7(3) . . . . ?
N1 C5 N6 O2 104.5(5) . . . . ?
N1 C5 N6 O1 -75.2(5) . . . . ?
O7 N7 C5 N1 -28.6(5) . . . . ?
O7 N7 C5 N3 -155.1(4) . . . . ?
O7 N7 C5 N6 90.7(5) . . . . ?
N2 N1 C1 N4 179.6(3) . . . . ?
N2 N1 C1 C2 -0.1(4) . . . . ?
N2 N1 C5 N3 -125.2(4) . . . . ?
N2 N1 C5 N7 109.1(4) . . . . ?
N2 N1 C5 N6 -8.9(5) . . . . ?
N2 C3 C2 N5 177.1(4) . . . . ?
N2 C3 C2 C1 -0.2(4) . . . . ?
N2 C3 C4 N9 116.6(4) . . . . ?
N2 C3 C4 N10 -117.2(4) . . . . ?
N2 C3 C4 N8 0.5(5) . . . . ?
N5 C2 C1 N1 -176.9(4) . . . . ?
N5 C2 C1 N4 3.4(7) . . . . ?
O10 N5 C2 C3 -164.4(4) . . . . ?
O10 N5 C2 C1 12.2(7) . . . . ?
O4 N3 C5 N1 -6.9(5) . . . . ?
O4 N3 C5 N7 118.5(4) . . . . ?
O4 N3 C5 N6 -125.8(4) . . . . ?
C3 C2 C1 N1 0.2(4) . . . . ?
C3 C2 C1 N4 -179.5(4) . . . . ?
N3 C5 N6 O2 -134.2(5) . . . . ?
N3 C5 N6 O1 46.0(5) . . . . ?
C2 C3 C4 N9 -63.2(5) . . . . ?
C2 C3 C4 N10 63.0(5) . . . . ?
C2 C3 C4 N8 -179.3(4) . . . . ?
O9 N4 C1 N1 -144.0(4) . . . . ?
O9 N4 C1 C2 35.8(6) . . . . ?
N7 C5 N6 O2 -15.7(6) . . . . ?
N7 C5 N6 O1 164.5(4) . . . . ?
O16 N8 C4 C3 -90.3(5) . . . . ?
O16 N8 C4 N9 148.7(4) . . . . ?
O16 N8 C4 N10 30.7(5) . . . . ?
O12 N9 C4 C3 -13.8(6) . . . . ?
O12 N9 C4 N10 -140.3(5) . . . . ?
O12 N9 C4 N8 105.0(5) . . . . ?
O5 N3 C5 N1 172.9(4) . . . . ?
O5 N3 C5 N7 -61.7(5) . . . . ?
O5 N3 C5 N6 54.0(5) . . . . ?
C1 N1 N2 C3 0.0(4) . . . . ?
C1 N1 C5 N3 61.1(5) . . . . ?
C1 N1 C5 N7 -64.6(5) . . . . ?
C1 N1 C5 N6 177.4(4) . . . . ?
O11 N5 C2 C3 17.0(6) . . . . ?
O11 N5 C2 C1 -166.4(5) . . . . ?
O13 N9 C4 C3 170.0(4) . . . . ?
O13 N9 C4 N10 43.5(6) . . . . ?
O13 N9 C4 N8 -71.3(5) . . . . ?
O14 N10 C4 C3 -179.7(4) . . . . ?
O14 N10 C4 N9 -52.7(6) . . . . ?
O14 N10 C4 N8 60.9(6) . . . . ?
O6 N7 C5 N1 150.2(5) . . . . ?
O6 N7 C5 N3 23.7(6) . . . . ?
O6 N7 C5 N6 -90.5(5) . . . . ?
C5 N1 N2 C3 -174.9(3) . . . . ?
C5 N1 C1 N4 -6.4(6) . . . . ?
C5 N1 C1 C2 173.9(4) . . . . ?
C4 C3 C2 N5 -3.1(6) . . . . ?
C4 C3 C2 C1 179.6(4) . . . . ?
O17 N8 C4 C3 88.3(5) . . . . ?
O17 N8 C4 N9 -32.7(5) . . . . ?
O17 N8 C4 N10 -150.7(4) . . . . ?
O15 N10 C4 C3 22.6(11) . . . . ?
O15 N10 C4 N9 149.6(10) . . . . ?
O15 N10 C4 N8 -96.8(10) . . . . ?
O15A N10 C4 C3 -22.9(12) . . . . ?
O15A N10 C4 N9 104.1(12) . . . . ?
O15A N10 C4 N8 -142.3(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_20241101_wjh11_35_0m
_database_code_depnum_ccdc_archive 'CCDC 2445620'
loop_
_audit_author_name
_audit_author_address
'Tian-Yang Yu'
;University
China
;
_audit_update_record             
;
2025-12-10 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_audit_creation_date             2025-12-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 N10 O16'
_chemical_formula_sum            'C5 N10 O16'
_chemical_formula_weight         456.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.9631(5)
_cell_length_b                   19.6803(11)
_cell_length_c                   9.1908(5)
_cell_angle_alpha                90
_cell_angle_beta                 105.758(2)
_cell_angle_gamma                90
_cell_volume                     1560.29(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5332
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      56.956
_cell_measurement_theta_min      3.908
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.148
_exptl_absorpt_correction_T_max  0.7512
_exptl_absorpt_correction_T_min  0.3047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1848 before and 0.0793 after correction.
The Ratio of minimum to maximum transmission is 0.4056.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13919
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         56.986
_diffrn_reflns_theta_min         3.908
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.85
_diffrn_source_power             0.199101
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2158
_reflns_number_total             3153
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX-II CCD diffractometer'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1179P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.2025
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.3448(3) 0.36613(19) 0.6609(3) 0.0847(9) Uani 1 1 d . . . . .
O2 O 0.3144(3) 0.44187(16) 0.4838(3) 0.0774(8) Uani 1 1 d . . . . .
O3 O 0.2957(3) 0.31855(13) 0.3065(3) 0.0724(8) Uani 1 1 d . . . . .
O4 O 0.2571(3) 0.40522(15) 0.1545(3) 0.0749(8) Uani 1 1 d . . . . .
O5 O 0.4667(4) 0.28561(16) 0.0750(3) 0.0975(11) Uani 1 1 d . . . . .
O6 O 0.6531(3) 0.26692(12) 0.2737(3) 0.0740(8) Uani 1 1 d . . . . .
O7 O 0.5525(4) 0.41537(17) 0.0403(3) 0.0848(9) Uani 1 1 d . . . . .
O8 O 0.5457(3) 0.48219(12) 0.2264(3) 0.0767(8) Uani 1 1 d . . . . .
O9 O 0.8390(3) 0.38175(13) 0.2767(2) 0.0600(7) Uani 1 1 d . . . . .
O10 O 1.0076(2) 0.35970(17) 0.4877(3) 0.0751(9) Uani 1 1 d . . . . .
O11 O 0.9767(4) 0.48111(14) 0.6446(4) 0.0940(11) Uani 1 1 d . . . . .
O12 O 1.1585(3) 0.44375(13) 0.8316(3) 0.0609(6) Uani 1 1 d . . . . .
O13 O 1.1384(3) 0.31025(14) 0.8628(4) 0.0885(10) Uani 1 1 d . . . . .
O14 O 0.9450(3) 0.26723(11) 0.6942(3) 0.0720(8) Uani 1 1 d . . . . .
O15 O 0.8661(3) 0.33896(14) 0.9714(3) 0.0727(8) Uani 1 1 d . . . . .
O16 O 0.8802(3) 0.44818(13) 0.9485(3) 0.0644(7) Uani 1 1 d . . . . .
N1 N 0.7868(2) 0.38071(11) 0.6413(2) 0.0313(5) Uani 1 1 d . . . . .
N2 N 0.6531(3) 0.38767(11) 0.6829(3) 0.0355(5) Uani 1 1 d . . . . .
N3 N 0.3863(3) 0.39810(16) 0.5665(3) 0.0536(7) Uani 1 1 d . . . . .
N4 N 0.3362(3) 0.36469(14) 0.2387(3) 0.0515(7) Uani 1 1 d . . . . .
N5 N 0.5414(3) 0.42758(14) 0.1651(3) 0.0535(7) Uani 1 1 d . . . . .
N6 N 0.5491(3) 0.29998(13) 0.1978(3) 0.0544(7) Uani 1 1 d . . . . .
N7 N 1.0339(3) 0.44101(12) 0.7431(3) 0.0411(6) Uani 1 1 d . . . . .
N8 N 1.0141(3) 0.31228(12) 0.7715(3) 0.0455(6) Uani 1 1 d . . . . .
N9 N 0.8890(3) 0.39065(13) 0.9107(3) 0.0427(6) Uani 1 1 d . . . . .
N10 N 0.8783(3) 0.37155(13) 0.4119(3) 0.0411(6) Uani 1 1 d . . . . .
C1 C 0.5440(3) 0.38579(13) 0.5553(3) 0.0342(6) Uani 1 1 d . . . . .
C2 C 0.5983(3) 0.37743(12) 0.4258(3) 0.0320(6) Uani 1 1 d . . . . .
C3 C 0.7561(3) 0.37537(12) 0.4875(3) 0.0316(6) Uani 1 1 d . . . . .
C4 C 0.5122(3) 0.36841(13) 0.2640(3) 0.0363(6) Uani 1 1 d . . . . .
C5 C 0.9284(3) 0.38108(12) 0.7581(3) 0.0300(6) 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
O1 N3 1.209(4) . ?
O2 N3 1.212(4) . ?
O3 N4 1.212(3) . ?
O4 N4 1.200(3) . ?
O5 N6 1.203(4) . ?
O6 N6 1.194(3) . ?
O7 N5 1.202(4) . ?
O8 N5 1.209(4) . ?
O9 N10 1.213(3) . ?
O10 N10 1.202(3) . ?
O11 N7 1.205(3) . ?
O12 N7 1.191(3) . ?
O13 N8 1.200(3) . ?
O14 N8 1.198(3) . ?
O15 N9 1.204(3) . ?
O16 N9 1.193(3) . ?
N1 N2 1.360(3) . ?
N1 C3 1.369(3) . ?
N1 C5 1.422(3) . ?
N2 C1 1.308(3) . ?
N3 C1 1.466(4) . ?
N4 C4 1.533(4) . ?
N5 C4 1.542(4) . ?
N6 C4 1.550(3) . ?
N7 C5 1.541(3) . ?
N8 C5 1.545(3) . ?
N9 C5 1.549(3) . ?
N10 C3 1.450(3) . ?
C1 C2 1.413(4) . ?
C2 C3 1.373(4) . ?
C2 C4 1.489(3) . ?

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
N2 N1 C3 110.6(2) . . ?
N2 N1 C5 117.5(2) . . ?
C3 N1 C5 131.9(2) . . ?
C1 N2 N1 104.3(2) . . ?
O1 N3 O2 127.3(3) . . ?
O1 N3 C1 117.1(3) . . ?
O2 N3 C1 115.6(3) . . ?
O3 N4 C4 113.4(2) . . ?
O4 N4 O3 128.5(3) . . ?
O4 N4 C4 118.0(3) . . ?
O7 N5 O8 128.4(3) . . ?
O7 N5 C4 118.8(3) . . ?
O8 N5 C4 112.7(2) . . ?
O5 N6 C4 115.5(3) . . ?
O6 N6 O5 127.1(3) . . ?
O6 N6 C4 117.4(2) . . ?
O11 N7 C5 114.9(2) . . ?
O12 N7 O11 127.7(3) . . ?
O12 N7 C5 117.3(2) . . ?
O13 N8 C5 115.6(2) . . ?
O14 N8 O13 128.5(3) . . ?
O14 N8 C5 115.8(2) . . ?
O15 N9 C5 115.3(2) . . ?
O16 N9 O15 129.3(3) . . ?
O16 N9 C5 115.4(2) . . ?
O9 N10 C3 115.8(2) . . ?
O10 N10 O9 126.3(2) . . ?
O10 N10 C3 117.9(2) . . ?
N2 C1 N3 115.6(2) . . ?
N2 C1 C2 114.5(2) . . ?
C2 C1 N3 129.7(2) . . ?
C1 C2 C4 130.7(2) . . ?
C3 C2 C1 102.0(2) . . ?
C3 C2 C4 127.2(2) . . ?
N1 C3 N10 122.2(2) . . ?
N1 C3 C2 108.7(2) . . ?
C2 C3 N10 129.1(2) . . ?
N4 C4 N5 106.2(2) . . ?
N4 C4 N6 102.7(2) . . ?
N5 C4 N6 109.7(2) . . ?
C2 C4 N4 112.9(2) . . ?
C2 C4 N5 111.9(2) . . ?
C2 C4 N6 112.8(2) . . ?
N1 C5 N7 112.3(2) . . ?
N1 C5 N8 112.2(2) . . ?
N1 C5 N9 107.92(19) . . ?
N7 C5 N8 112.0(2) . . ?
N7 C5 N9 106.52(18) . . ?
N8 C5 N9 105.37(19) . . ?

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
O1 N3 C1 N2 -49.2(4) . . . . ?
O1 N3 C1 C2 136.5(3) . . . . ?
O2 N3 C1 N2 127.6(3) . . . . ?
O2 N3 C1 C2 -46.8(4) . . . . ?
O3 N4 C4 N5 177.8(3) . . . . ?
O3 N4 C4 N6 62.7(3) . . . . ?
O3 N4 C4 C2 -59.1(3) . . . . ?
O4 N4 C4 N5 -0.5(3) . . . . ?
O4 N4 C4 N6 -115.7(3) . . . . ?
O4 N4 C4 C2 122.5(3) . . . . ?
O5 N6 C4 N4 47.7(4) . . . . ?
O5 N6 C4 N5 -64.9(4) . . . . ?
O5 N6 C4 C2 169.6(3) . . . . ?
O6 N6 C4 N4 -131.1(3) . . . . ?
O6 N6 C4 N5 116.3(3) . . . . ?
O6 N6 C4 C2 -9.2(4) . . . . ?
O7 N5 C4 N4 -94.1(3) . . . . ?
O7 N5 C4 N6 16.2(4) . . . . ?
O7 N5 C4 C2 142.2(3) . . . . ?
O8 N5 C4 N4 83.9(3) . . . . ?
O8 N5 C4 N6 -165.8(3) . . . . ?
O8 N5 C4 C2 -39.8(3) . . . . ?
O9 N10 C3 N1 -164.6(3) . . . . ?
O9 N10 C3 C2 12.3(4) . . . . ?
O10 N10 C3 N1 14.4(4) . . . . ?
O10 N10 C3 C2 -168.7(3) . . . . ?
O11 N7 C5 N1 6.0(3) . . . . ?
O11 N7 C5 N8 133.4(3) . . . . ?
O11 N7 C5 N9 -112.0(3) . . . . ?
O12 N7 C5 N1 -176.4(2) . . . . ?
O12 N7 C5 N8 -49.1(3) . . . . ?
O12 N7 C5 N9 65.6(3) . . . . ?
O13 N8 C5 N1 176.4(3) . . . . ?
O13 N8 C5 N7 48.9(3) . . . . ?
O13 N8 C5 N9 -66.5(3) . . . . ?
O14 N8 C5 N1 -6.8(3) . . . . ?
O14 N8 C5 N7 -134.2(3) . . . . ?
O14 N8 C5 N9 110.4(3) . . . . ?
O15 N9 C5 N1 88.9(3) . . . . ?
O15 N9 C5 N7 -150.2(3) . . . . ?
O15 N9 C5 N8 -31.1(3) . . . . ?
O16 N9 C5 N1 -88.4(3) . . . . ?
O16 N9 C5 N7 32.4(3) . . . . ?
O16 N9 C5 N8 151.5(2) . . . . ?
N1 N2 C1 N3 -175.0(2) . . . . ?
N1 N2 C1 C2 0.2(3) . . . . ?
N2 N1 C3 N10 176.2(2) . . . . ?
N2 N1 C3 C2 -1.3(3) . . . . ?
N2 N1 C5 N7 -117.7(2) . . . . ?
N2 N1 C5 N8 115.1(2) . . . . ?
N2 N1 C5 N9 -0.6(3) . . . . ?
N2 C1 C2 C3 -0.9(3) . . . . ?
N2 C1 C2 C4 175.4(2) . . . . ?
N3 C1 C2 C3 173.5(3) . . . . ?
N3 C1 C2 C4 -10.1(5) . . . . ?
C1 C2 C3 N1 1.3(3) . . . . ?
C1 C2 C3 N10 -176.0(2) . . . . ?
C1 C2 C4 N4 -3.0(4) . . . . ?
C1 C2 C4 N5 116.8(3) . . . . ?
C1 C2 C4 N6 -118.9(3) . . . . ?
C3 N1 N2 C1 0.6(3) . . . . ?
C3 N1 C5 N7 61.3(3) . . . . ?
C3 N1 C5 N8 -65.9(3) . . . . ?
C3 N1 C5 N9 178.4(2) . . . . ?
C3 C2 C4 N4 172.5(2) . . . . ?
C3 C2 C4 N5 -67.7(3) . . . . ?
C3 C2 C4 N6 56.6(3) . . . . ?
C4 C2 C3 N1 -175.3(2) . . . . ?
C4 C2 C3 N10 7.5(4) . . . . ?
C5 N1 N2 C1 179.8(2) . . . . ?
C5 N1 C3 N10 -2.8(4) . . . . ?
C5 N1 C3 C2 179.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
