# Supplementary Information (SI) for Dalton Transactions.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2516702'
loop_
_audit_author_name
_audit_author_address
'Zhiwen Sun'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2025-12-17 deposited with the CCDC.	2026-01-30 downloaded from the CCDC.
;
_audit_creation_date             2025-12-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2025/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C14 H12 N6 O6), 2(C4 H12 N), 0.25(C4 O12), 2.6[C4H8O]'
_chemical_formula_sum            'C47.40 H68.80 N14 O17.60'
_chemical_formula_weight         1116.36
_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'
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'

_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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   20.964(10)
_cell_length_b                   18.802(8)
_cell_length_c                   7.305(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.246(11)
_cell_angle_gamma                90
_cell_volume                     2879(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    875
_cell_measurement_temperature    180.00
_cell_measurement_theta_max      17.848
_cell_measurement_theta_min      2.789
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.5403
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1654 before and 0.1036 after correction.
The Ratio of minimum to maximum transmission is 0.7259.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1496
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8070
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        18.929
_diffrn_reflns_theta_max         18.929
_diffrn_reflns_theta_min         2.166
_diffrn_ambient_temperature      180.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                775
_reflns_number_total             1202
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_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         0.318
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2025/1 (Sheldrick 2025)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         1202
_refine_ls_number_restraints     215
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0841
_refine_ls_restrained_S_all      1.012
_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)+(0.1177P)²+9.5253P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2020
_refine_ls_wR_factor_ref         0.2274
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O3-C5 = O5-C5 = O2-C5
 1.31 with sigma of 0.02
 O3-C5
 1.31 with sigma of 0.02
3. Restrained planarity
 O3, C5, O2, O5
 with sigma of 0.05
4. Uiso/Uaniso restraints and constraints
C8 \\sim O1 \\sim N1 \\sim N4 \\sim C1 \\sim C4 \\sim C11 \\sim C10 \\sim C3
\\sim C6 \\sim N2 \\sim O4 \\sim O6: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
O3 \\sim C5 \\sim O2 \\sim O5: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(O3) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O5) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C1) \\sim
Ueq, Uanis(C11) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(O6) \\sim Ueq,
Uanis(O4) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Others
 Fixed Sof: H7A(0.5) H7B(0.5) H7C(0.5) H9A(0.5) H9B(0.5) H9C(0.5) O2(0.25)
 O5(0.25) O3(0.25)
6.a Riding coordinates:
 C7(H7A,H7B,H7C), C2(H2A,H2B,H2C), C9(H9A,H9B,H9C)
6.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), C4(H4A), C10(H10), C11(H11), C3(H3)
;
_atom_sites_solution_hydrogens   mixed
_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 0.4251(3) 0.6924(3) 0.9946(7) 0.068(2) Uani 1 1 d . U . . .
N1 N 0.4847(3) 0.5972(4) 0.9166(7) 0.0521(19) Uani 1 1 d . U . . .
H1 H 0.490174 0.562431 0.837920 0.062 Uiso 1 1 calc R U . . .
O4 O 0.2732(3) 0.8474(4) 0.1431(9) 0.097(2) Uani 1 1 d . U . . .
N4 N 0.4300(3) 0.6578(3) 0.6916(8) 0.0463(18) Uani 1 1 d . U . . .
H4 H 0.446237 0.625033 0.620209 0.056 Uiso 1 1 calc R U . . .
N2 N 0.2771(4) 0.8525(5) 0.3129(12) 0.078(2) Uani 1 1 d . U . . .
N3 N 0.3053(5) 0.500000 0.1175(13) 0.060(3) Uani 1 2 d S T P . .
O6 O 0.2452(3) 0.8973(4) 0.3939(9) 0.101(3) Uani 1 1 d . U . . .
C1 C 0.3919(4) 0.7084(4) 0.6067(11) 0.049(2) Uani 1 1 d . U . . .
C4 C 0.3936(4) 0.7120(4) 0.4161(11) 0.048(2) Uani 1 1 d . U . . .
H4A H 0.421788 0.681814 0.352056 0.058 Uiso 1 1 calc R U . . .
C6 C 0.3175(4) 0.8048(5) 0.4141(11) 0.056(2) Uani 1 1 d . U . . .
C8 C 0.4456(4) 0.6527(5) 0.8765(11) 0.050(2) Uani 1 1 d . U . . .
C10 C 0.3555(4) 0.7578(5) 0.3209(10) 0.054(2) Uani 1 1 d . U . . .
H10 H 0.355107 0.757603 0.190787 0.065 Uiso 1 1 calc R U . . .
C11 C 0.3521(4) 0.7551(5) 0.6963(11) 0.064(3) Uani 1 1 d . U . . .
H11 H 0.350294 0.753635 0.826116 0.076 Uiso 1 1 calc R U . . .
C3 C 0.3156(4) 0.8027(5) 0.6022(11) 0.071(3) Uani 1 1 d . U . . .
H3 H 0.288767 0.834562 0.665961 0.085 Uiso 1 1 calc R U . . .
C7 C 0.3334(6) 0.500000 -0.0708(15) 0.074(4) Uani 1 2 d S T P . .
H7A H 0.378851 0.488200 -0.061262 0.110 Uiso 0.5 1 d R U P A -1
H7B H 0.328191 0.547210 -0.125982 0.110 Uiso 0.5 1 d R U P A -1
H7C H 0.311301 0.464590 -0.147552 0.110 Uiso 0.5 1 d R U P A -1
C2 C 0.3292(4) 0.5643(5) 0.2126(13) 0.091(3) Uani 1 1 d . . . . .
H2A H 0.375996 0.564559 0.213163 0.136 Uiso 1 1 d R U . . .
H2B H 0.314446 0.564269 0.338953 0.136 Uiso 1 1 d R U . . .
H2C H 0.313086 0.606739 0.149043 0.136 Uiso 1 1 d R U . . .
C9 C 0.2354(6) 0.500000 0.1029(18) 0.086(4) Uani 1 2 d S T P . .
H9A H 0.220394 0.547400 0.066370 0.129 Uiso 0.5 1 d R U P B -1
H9B H 0.217674 0.487530 0.221740 0.129 Uiso 0.5 1 d R U P B -1
H9C H 0.221364 0.465070 0.010910 0.129 Uiso 0.5 1 d R U P B -1
C5 C 0.500000 0.500000 0.500000 0.051(4) Uani 1 4 d DS TU P . .
O2 O 0.5246(19) 0.5586(16) 0.553(7) 0.043(4) Uani 0.25 1 d D U P C 2
O5 O 0.5287(6) 0.494(3) 0.6672(16) 0.047(4) Uani 0.25 1 d D U P C 1
O3 O 0.486(2) 0.5602(16) 0.431(7) 0.050(5) Uani 0.25 1 d D U P C 1


_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 C8 1.226(8) . ?
N1 N1 1.364(11) 2_657 ?
N1 H1 0.8800 . ?
N1 C8 1.355(9) . ?
O4 N2 1.245(8) . ?
N4 H4 0.8800 . ?
N4 C1 1.382(9) . ?
N4 C8 1.386(9) . ?
N2 O6 1.235(8) . ?
N2 C6 1.428(10) . ?
N3 C7 1.507(13) . ?
N3 C2 1.477(9) . ?
N3 C2 1.477(9) 6_565 ?
N3 C9 1.468(14) . ?
C1 C4 1.395(10) . ?
C1 C11 1.385(10) . ?
C4 H4A 0.9500 . ?
C4 C10 1.356(10) . ?
C6 C10 1.380(10) . ?
C6 C3 1.376(10) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C3 1.355(10) . ?
C3 H3 0.9500 . ?
C7 H7A 0.9799 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9799 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C5 O2 1.273(16) 6_565 ?
C5 O2 1.273(16) 2_656 ?
C5 O2 1.273(16) 5_666 ?
C5 O2 1.273(16) . ?
C5 O5 1.354(12) . ?
C5 O5 1.354(12) 5_666 ?
C5 O5 1.354(12) 6_565 ?
C5 O5 1.354(12) 2_656 ?
C5 O3 1.269(13) . ?
C5 O3 1.269(13) 6_565 ?
C5 O3 1.269(13) 2_656 ?
C5 O3 1.269(13) 5_666 ?
O2 O2 1.28(10) 2_656 ?
O5 O5 0.22(11) 6_565 ?
O5 O3 1.47(7) 2_656 ?
O5 O3 1.28(7) 5_666 ?
O3 O3 1.15(11) 2_656 ?

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 N1 H1 121.2 2_657 . ?
C8 N1 N1 117.6(5) . 2_657 ?
C8 N1 H1 121.2 . . ?
C1 N4 H4 116.3 . . ?
C1 N4 C8 127.3(7) . . ?
C8 N4 H4 116.3 . . ?
O4 N2 C6 119.6(8) . . ?
O6 N2 O4 120.3(8) . . ?
O6 N2 C6 120.1(8) . . ?
C2 N3 C7 107.1(6) . . ?
C2 N3 C7 107.1(6) 6_565 . ?
C2 N3 C2 109.9(10) 6_565 . ?
C9 N3 C7 110.0(9) . . ?
C9 N3 C2 111.3(6) . . ?
C9 N3 C2 111.3(6) . 6_565 ?
N4 C1 C4 117.0(7) . . ?
N4 C1 C11 125.0(7) . . ?
C11 C1 C4 118.1(8) . . ?
C1 C4 H4A 119.5 . . ?
C10 C4 C1 121.0(7) . . ?
C10 C4 H4A 119.5 . . ?
C10 C6 N2 119.3(7) . . ?
C10 C6 C3 120.3(8) . . ?
C3 C6 N2 120.3(8) . . ?
O1 C8 N1 122.4(7) . . ?
O1 C8 N4 124.5(8) . . ?
N1 C8 N4 113.1(7) . . ?
C4 C10 C6 119.6(7) . . ?
C4 C10 H10 120.2 . . ?
C6 C10 H10 120.2 . . ?
C1 C11 H11 119.4 . . ?
C3 C11 C1 121.2(8) . . ?
C3 C11 H11 119.4 . . ?
C6 C3 H3 120.1 . . ?
C11 C3 C6 119.8(8) . . ?
C11 C3 H3 120.1 . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
N3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C2 H2A 109.6 . . ?
N3 C2 H2B 109.4 . . ?
N3 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.4 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O5 C5 O5 170(5) . 2_656 ?
O5 C5 O5 10(5) 2_656 5_666 ?
O5 C5 O5 170(5) 6_565 5_666 ?
O5 C5 O5 180.0 6_565 2_656 ?
O5 C5 O5 180.0 . 5_666 ?
O5 C5 O5 10(5) . 6_565 ?
O3 C5 O2 124.2(8) . 5_666 ?
O3 C5 O2 168(3) . 6_565 ?
O3 C5 O2 55.8(8) 2_656 2_656 ?
O3 C5 O2 12(3) 6_565 5_666 ?
O3 C5 O2 124.2(8) 2_656 6_565 ?
O3 C5 O2 168(3) 2_656 5_666 ?
O3 C5 O2 168(3) 5_666 2_656 ?
O3 C5 O2 55.8(8) 5_666 5_666 ?
O3 C5 O2 55.8(8) 6_565 6_565 ?
O3 C5 O2 12(3) . 2_656 ?
O3 C5 O2 124.2(8) 6_565 2_656 ?
O3 C5 O2 12(3) 5_666 6_565 ?
O3 C5 O5 68(4) 6_565 5_666 ?
O3 C5 O5 68(4) . 2_656 ?
O3 C5 O5 58(3) 2_656 6_565 ?
O3 C5 O5 122(3) 5_666 5_666 ?
O3 C5 O5 112(4) 5_666 2_656 ?
O3 C5 O5 68(4) 2_656 . ?
O3 C5 O5 68(4) 5_666 6_565 ?
O3 C5 O5 58(3) 5_666 . ?
O3 C5 O5 58(3) 6_565 2_656 ?
O3 C5 O5 112(4) . 6_565 ?
O3 C5 O5 58(3) . 5_666 ?
O3 C5 O5 122(3) 6_565 6_565 ?
O3 C5 O5 112(4) 2_656 5_666 ?
O3 C5 O5 122(3) . . ?
O3 C5 O5 112(4) 6_565 . ?
O3 C5 O5 122(3) 2_656 2_656 ?
O3 C5 O3 126(6) . 6_565 ?
O3 C5 O3 54(6) 6_565 5_666 ?
O3 C5 O3 180.0(12) . 5_666 ?
O3 C5 O3 54(6) . 2_656 ?
O3 C5 O3 126(6) 2_656 5_666 ?
O3 C5 O3 180.0(12) 6_565 2_656 ?
C5 O2 O2 60(3) . 2_656 ?
C5 O5 O3 53.3(18) . 2_656 ?
O5 O5 C5 85(2) 6_565 . ?
O5 O5 O3 143(2) 6_565 5_666 ?
O5 O5 O3 31.9(18) 6_565 2_656 ?
O3 O5 C5 57.5(16) 5_666 . ?
O3 O5 O3 111(3) 5_666 2_656 ?
C5 O3 O5 59(2) . 2_656 ?
C5 O3 O5 64(2) . 5_666 ?
O5 O3 O5 5(3) 5_666 2_656 ?
O3 O3 C5 63(3) 2_656 . ?
O3 O3 O5 127(2) 2_656 5_666 ?
O3 O3 O5 121.7(17) 2_656 2_656 ?

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 N1 C8 O1 -17.7(11) 2_657 . . . ?
N1 N1 C8 N4 164.3(7) 2_657 . . . ?
O4 N2 C6 C10 5.4(12) . . . . ?
O4 N2 C6 C3 -170.7(8) . . . . ?
N4 C1 C4 C10 177.0(7) . . . . ?
N4 C1 C11 C3 -179.2(8) . . . . ?
N2 C6 C10 C4 -179.4(7) . . . . ?
N2 C6 C3 C11 177.1(8) . . . . ?
O6 N2 C6 C10 -176.3(8) . . . . ?
O6 N2 C6 C3 7.7(12) . . . . ?
C1 N4 C8 O1 2.7(12) . . . . ?
C1 N4 C8 N1 -179.3(7) . . . . ?
C1 C4 C10 C6 4.1(12) . . . . ?
C1 C11 C3 C6 0.5(14) . . . . ?
C4 C1 C11 C3 0.2(12) . . . . ?
C8 N4 C1 C4 166.9(7) . . . . ?
C8 N4 C1 C11 -13.7(12) . . . . ?
C10 C6 C3 C11 1.1(13) . . . . ?
C11 C1 C4 C10 -2.5(11) . . . . ?
C3 C6 C10 C4 -3.4(12) . . . . ?
O2 C5 O2 O2 180.000(13) 6_565 . . 2_656 ?
O5 C5 O5 O3 -178(2) 6_565 . . 5_666 ?
O5 C5 O5 O3 -2(2) 6_565 . . 2_656 ?
O5 C5 O3 O5 -179.6(4) . . . 2_656 ?
O5 C5 O3 O5 180.000(15) 6_565 . . 2_656 ?
O5 C5 O3 O5 179.6(4) 6_565 . . 5_666 ?
O5 C5 O3 O5 -0.4(4) 2_656 . . 5_666 ?
O5 C5 O3 O5 180.000(18) . . . 5_666 ?
O5 C5 O3 O5 0.4(4) 5_666 . . 2_656 ?
O5 C5 O3 O3 4(5) . . . 2_656 ?
O5 C5 O3 O3 -176(5) 5_666 . . 2_656 ?
O5 C5 O3 O3 -176(4) 2_656 . . 2_656 ?
O5 C5 O3 O3 4(4) 6_565 . . 2_656 ?
O3 C5 O5 O5 -178.2(19) 6_565 . . 6_565 ?
O3 C5 O5 O5 -2(2) . . . 6_565 ?
O3 C5 O5 O5 1.8(19) 2_656 . . 6_565 ?
O3 C5 O5 O5 178(2) 5_666 . . 6_565 ?
O3 C5 O5 O3 180.001(11) . . . 5_666 ?
O3 C5 O5 O3 -4(4) . . . 2_656 ?
O3 C5 O5 O3 4(4) 6_565 . . 5_666 ?
O3 C5 O5 O3 176(4) 5_666 . . 2_656 ?
O3 C5 O5 O3 -176(4) 2_656 . . 5_666 ?
O3 C5 O5 O3 180.000(12) 6_565 . . 2_656 ?
O3 C5 O3 O5 -4(4) 6_565 . . 2_656 ?
O3 C5 O3 O5 176(5) 2_656 . . 5_666 ?
O3 C5 O3 O5 -4(5) 6_565 . . 5_666 ?
O3 C5 O3 O5 176(4) 2_656 . . 2_656 ?
O3 C5 O3 O3 180.00(4) 6_565 . . 2_656 ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 -0.752 407.1 106.0 '2.6 C4H8O'
2 0.500 0.000 -0.763 407.1 106.0 '2.6 C4H8O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2517603'
loop_
_audit_author_name
_audit_author_address
'Zhiwen Sun'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2025-12-19 deposited with the CCDC.	2026-01-30 downloaded from the CCDC.
;
_audit_creation_date             2024-08-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H28 N6 O4'
_chemical_formula_sum            'C14 H28 N6 O4'
_chemical_formula_weight         344.42
_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'
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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   5.5769(13)
_cell_length_b                   9.0107(18)
_cell_length_c                   17.242(4)
_cell_angle_alpha                84.098(6)
_cell_angle_beta                 89.986(7)
_cell_angle_gamma                87.342(7)
_cell_volume                     860.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1421
_cell_measurement_temperature    180.00
_cell_measurement_theta_max      22.61
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5453
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1298 before and 0.0670 after correction.
The Ratio of minimum to maximum transmission is 0.7317.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1069
_diffrn_reflns_av_unetI/netI     0.1254
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9955
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.460
_diffrn_reflns_theta_min         2.375
_diffrn_ambient_temperature      180.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_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                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1778
_reflns_number_total             3164
_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 V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1311
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      0.995
_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)+(0.0591P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1434
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00D(H00B,H00C), C00E(H00D,H00E), C00F(H00F,H00G), C00G(H00H,H00I), C00H(H00J,
 H00K), C00I(H00L,H00M), C00J(H00N,H00O), C00K(H00P,H00Q), C00L(H00R,H00S),
 C00M(H00T,H00U), C00N(H00V,H00W), C00O(H00X,H00Y)
2.b Aromatic/amide H refined with riding coordinates:
 N005(H005), N007(H007), N008(H008), N00A(H00A)
;
_atom_sites_solution_hydrogens   geom
_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
O001 O 0.7367(3) 0.4739(2) 0.43875(11) 0.0212(5) Uani 1 1 d . . . . .
O002 O 0.7503(3) 1.0223(2) 0.57133(11) 0.0245(5) Uani 1 1 d . . . . .
O003 O -0.2356(4) 0.6353(2) 0.12335(12) 0.0302(6) Uani 1 1 d . . . . .
O004 O 0.4180(4) 0.8422(2) 0.97556(11) 0.0345(6) Uani 1 1 d . . . . .
N005 N 0.8163(4) 0.8340(2) 0.49569(13) 0.0195(6) Uani 1 1 d . . . . .
H005 H 0.874199 0.893269 0.457134 0.023 Uiso 1 1 calc R U . . .
N006 N 0.1685(4) 0.6458(2) 0.22480(13) 0.0182(6) Uani 1 1 d . . . . .
N007 N 0.5248(4) 0.6924(3) 0.40385(13) 0.0199(6) Uani 1 1 d . . . . .
H007 H 0.512051 0.789228 0.407231 0.024 Uiso 1 1 calc R U . . .
N008 N 0.8324(4) 0.6800(2) 0.49368(13) 0.0205(6) Uani 1 1 d . . . . .
H008 H 0.933090 0.626097 0.525638 0.025 Uiso 1 1 calc R U . . .
N009 N 0.4701(4) 0.7921(3) 0.81558(13) 0.0212(6) Uani 1 1 d . . . . .
N00A N 0.5562(4) 0.8062(3) 0.60008(14) 0.0260(6) Uani 1 1 d . . . . .
H00A H 0.521848 0.720873 0.583085 0.031 Uiso 1 1 calc R U . . .
C00B C 0.7089(5) 0.8934(3) 0.55857(16) 0.0192(7) Uani 1 1 d . . . . .
C00C C 0.6976(5) 0.6095(3) 0.44389(15) 0.0170(7) Uani 1 1 d . . . . .
C00D C 0.2965(5) 0.7252(3) 0.28115(16) 0.0205(7) Uani 1 1 d . . . . .
H00B H 0.195118 0.812000 0.294469 0.025 Uiso 1 1 calc R U . . .
H00C H 0.446017 0.763100 0.257210 0.025 Uiso 1 1 calc R U . . .
C00E C 0.1457(5) 0.7401(3) 0.15066(16) 0.0213(7) Uani 1 1 d . . . . .
H00D H 0.307297 0.757032 0.128629 0.026 Uiso 1 1 calc R U . . .
H00E H 0.069827 0.838293 0.159691 0.026 Uiso 1 1 calc R U . . .
C00F C 0.3577(5) 0.6243(3) 0.35473(16) 0.0220(7) Uani 1 1 d . . . . .
H00F H 0.208746 0.603084 0.384250 0.026 Uiso 1 1 calc R U . . .
H00G H 0.429826 0.528314 0.340682 0.026 Uiso 1 1 calc R U . . .
C00G C -0.0687(5) 0.6079(3) 0.25385(17) 0.0258(8) Uani 1 1 d . . . . .
H00H H -0.156700 0.699241 0.267800 0.031 Uiso 1 1 calc R U . . .
H00I H -0.051528 0.536946 0.301541 0.031 Uiso 1 1 calc R U . . .
C00H C 0.5978(5) 0.6993(3) 0.87817(16) 0.0266(8) Uani 1 1 d . . . . .
H00J H 0.757071 0.739514 0.886248 0.032 Uiso 1 1 calc R U . . .
H00K H 0.622887 0.596354 0.863535 0.032 Uiso 1 1 calc R U . . .
C00I C -0.0043(5) 0.6678(3) 0.09304(17) 0.0261(8) Uani 1 1 d . . . . .
H00L H -0.022291 0.735597 0.044243 0.031 Uiso 1 1 calc R U . . .
H00M H 0.079588 0.574135 0.080347 0.031 Uiso 1 1 calc R U . . .
C00J C 0.4450(6) 0.8460(3) 0.67174(16) 0.0279(8) Uani 1 1 d . . . . .
H00N H 0.285735 0.802027 0.677392 0.033 Uiso 1 1 calc R U . . .
H00O H 0.420788 0.955950 0.669237 0.033 Uiso 1 1 calc R U . . .
C00K C 0.6000(5) 0.7901(3) 0.74188(16) 0.0269(8) Uani 1 1 d . . . . .
H00P H 0.660615 0.686685 0.736348 0.032 Uiso 1 1 calc R U . . .
H00Q H 0.740385 0.853176 0.743119 0.032 Uiso 1 1 calc R U . . .
C00L C -0.2096(6) 0.5388(4) 0.19369(17) 0.0287(8) Uani 1 1 d . . . . .
H00R H -0.126965 0.443787 0.182534 0.034 Uiso 1 1 calc R U . . .
H00S H -0.370455 0.515853 0.214658 0.034 Uiso 1 1 calc R U . . .
C00M C 0.4558(6) 0.6968(3) 0.95239(17) 0.0310(8) Uani 1 1 d . . . . .
H00T H 0.298724 0.653474 0.944567 0.037 Uiso 1 1 calc R U . . .
H00U H 0.542884 0.632485 0.994211 0.037 Uiso 1 1 calc R U . . .
C00N C 0.4311(6) 0.9421(3) 0.83943(17) 0.0289(8) Uani 1 1 d . . . . .
H00V H 0.337998 1.005422 0.798623 0.035 Uiso 1 1 calc R U . . .
H00W H 0.587811 0.987187 0.845319 0.035 Uiso 1 1 calc R U . . .
C00O C 0.2978(6) 0.9374(3) 0.91513(17) 0.0338(8) Uani 1 1 d . . . . .
H00X H 0.279686 1.039730 0.931155 0.041 Uiso 1 1 calc R U . . .
H00Y H 0.135205 0.901551 0.907570 0.041 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
O001 C00C 1.243(3) . ?
O002 C00B 1.236(3) . ?
O003 C00I 1.424(3) . ?
O003 C00L 1.421(4) . ?
O004 C00M 1.415(3) . ?
O004 C00O 1.426(4) . ?
N005 H005 0.8800 . ?
N005 N008 1.390(3) . ?
N005 C00B 1.382(3) . ?
N006 C00D 1.468(3) . ?
N006 C00E 1.462(3) . ?
N006 C00G 1.457(3) . ?
N007 H007 0.8800 . ?
N007 C00C 1.338(4) . ?
N007 C00F 1.457(3) . ?
N008 H008 0.8800 . ?
N008 C00C 1.365(3) . ?
N009 C00H 1.460(4) . ?
N009 C00K 1.464(3) . ?
N009 C00N 1.460(3) . ?
N00A H00A 0.8800 . ?
N00A C00B 1.342(4) . ?
N00A C00J 1.453(3) . ?
C00D H00B 0.9900 . ?
C00D H00C 0.9900 . ?
C00D C00F 1.512(4) . ?
C00E H00D 0.9900 . ?
C00E H00E 0.9900 . ?
C00E C00I 1.515(4) . ?
C00F H00F 0.9900 . ?
C00F H00G 0.9900 . ?
C00G H00H 0.9900 . ?
C00G H00I 0.9900 . ?
C00G C00L 1.503(4) . ?
C00H H00J 0.9900 . ?
C00H H00K 0.9900 . ?
C00H C00M 1.503(4) . ?
C00I H00L 0.9900 . ?
C00I H00M 0.9900 . ?
C00J H00N 0.9900 . ?
C00J H00O 0.9900 . ?
C00J C00K 1.516(4) . ?
C00K H00P 0.9900 . ?
C00K H00Q 0.9900 . ?
C00L H00R 0.9900 . ?
C00L H00S 0.9900 . ?
C00M H00T 0.9900 . ?
C00M H00U 0.9900 . ?
C00N H00V 0.9900 . ?
C00N H00W 0.9900 . ?
C00N C00O 1.500(4) . ?
C00O H00X 0.9900 . ?
C00O H00Y 0.9900 . ?

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
C00L O003 C00I 109.3(2) . . ?
C00M O004 C00O 110.1(2) . . ?
N008 N005 H005 120.2 . . ?
C00B N005 H005 120.2 . . ?
C00B N005 N008 119.6(2) . . ?
C00E N006 C00D 109.3(2) . . ?
C00G N006 C00D 110.7(2) . . ?
C00G N006 C00E 109.9(2) . . ?
C00C N007 H007 119.6 . . ?
C00C N007 C00F 120.8(2) . . ?
C00F N007 H007 119.6 . . ?
N005 N008 H008 118.8 . . ?
C00C N008 N005 122.3(2) . . ?
C00C N008 H008 118.8 . . ?
C00H N009 C00K 110.9(2) . . ?
C00H N009 C00N 108.4(2) . . ?
C00N N009 C00K 113.1(2) . . ?
C00B N00A H00A 118.4 . . ?
C00B N00A C00J 123.2(2) . . ?
C00J N00A H00A 118.4 . . ?
O002 C00B N005 119.3(3) . . ?
O002 C00B N00A 124.4(3) . . ?
N00A C00B N005 116.2(2) . . ?
O001 C00C N007 123.6(3) . . ?
O001 C00C N008 119.6(3) . . ?
N007 C00C N008 116.8(2) . . ?
N006 C00D H00B 109.3 . . ?
N006 C00D H00C 109.3 . . ?
N006 C00D C00F 111.4(2) . . ?
H00B C00D H00C 108.0 . . ?
C00F C00D H00B 109.3 . . ?
C00F C00D H00C 109.3 . . ?
N006 C00E H00D 109.4 . . ?
N006 C00E H00E 109.4 . . ?
N006 C00E C00I 111.0(2) . . ?
H00D C00E H00E 108.0 . . ?
C00I C00E H00D 109.4 . . ?
C00I C00E H00E 109.4 . . ?
N007 C00F C00D 111.5(2) . . ?
N007 C00F H00F 109.3 . . ?
N007 C00F H00G 109.3 . . ?
C00D C00F H00F 109.3 . . ?
C00D C00F H00G 109.3 . . ?
H00F C00F H00G 108.0 . . ?
N006 C00G H00H 109.4 . . ?
N006 C00G H00I 109.4 . . ?
N006 C00G C00L 111.1(2) . . ?
H00H C00G H00I 108.0 . . ?
C00L C00G H00H 109.4 . . ?
C00L C00G H00I 109.4 . . ?
N009 C00H H00J 109.6 . . ?
N009 C00H H00K 109.6 . . ?
N009 C00H C00M 110.1(2) . . ?
H00J C00H H00K 108.2 . . ?
C00M C00H H00J 109.6 . . ?
C00M C00H H00K 109.6 . . ?
O003 C00I C00E 111.7(2) . . ?
O003 C00I H00L 109.3 . . ?
O003 C00I H00M 109.3 . . ?
C00E C00I H00L 109.3 . . ?
C00E C00I H00M 109.3 . . ?
H00L C00I H00M 107.9 . . ?
N00A C00J H00N 109.5 . . ?
N00A C00J H00O 109.5 . . ?
N00A C00J C00K 110.9(3) . . ?
H00N C00J H00O 108.0 . . ?
C00K C00J H00N 109.5 . . ?
C00K C00J H00O 109.5 . . ?
N009 C00K C00J 112.7(2) . . ?
N009 C00K H00P 109.1 . . ?
N009 C00K H00Q 109.1 . . ?
C00J C00K H00P 109.1 . . ?
C00J C00K H00Q 109.1 . . ?
H00P C00K H00Q 107.8 . . ?
O003 C00L C00G 111.7(2) . . ?
O003 C00L H00R 109.3 . . ?
O003 C00L H00S 109.3 . . ?
C00G C00L H00R 109.3 . . ?
C00G C00L H00S 109.3 . . ?
H00R C00L H00S 107.9 . . ?
O004 C00M C00H 111.3(2) . . ?
O004 C00M H00T 109.4 . . ?
O004 C00M H00U 109.4 . . ?
C00H C00M H00T 109.4 . . ?
C00H C00M H00U 109.4 . . ?
H00T C00M H00U 108.0 . . ?
N009 C00N H00V 109.5 . . ?
N009 C00N H00W 109.5 . . ?
N009 C00N C00O 110.7(2) . . ?
H00V C00N H00W 108.1 . . ?
C00O C00N H00V 109.5 . . ?
C00O C00N H00W 109.5 . . ?
O004 C00O C00N 112.2(3) . . ?
O004 C00O H00X 109.2 . . ?
O004 C00O H00Y 109.2 . . ?
C00N C00O H00X 109.2 . . ?
C00N C00O H00Y 109.2 . . ?
H00X C00O H00Y 107.9 . . ?

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
N005 N008 C00C O001 172.5(2) . . . . ?
N005 N008 C00C N007 -8.6(4) . . . . ?
N006 C00D C00F N007 168.5(2) . . . . ?
N006 C00E C00I O003 56.7(3) . . . . ?
N006 C00G C00L O003 -58.0(3) . . . . ?
N008 N005 C00B O002 160.5(3) . . . . ?
N008 N005 C00B N00A -22.2(4) . . . . ?
N009 C00H C00M O004 -59.8(3) . . . . ?
N009 C00N C00O O004 56.5(4) . . . . ?
N00A C00J C00K N009 -164.9(2) . . . . ?
C00B N005 N008 C00C 108.6(3) . . . . ?
C00B N00A C00J C00K -89.3(3) . . . . ?
C00C N007 C00F C00D -142.9(3) . . . . ?
C00D N006 C00E C00I -175.0(2) . . . . ?
C00D N006 C00G C00L 174.9(3) . . . . ?
C00E N006 C00D C00F -171.5(2) . . . . ?
C00E N006 C00G C00L 54.1(3) . . . . ?
C00F N007 C00C O001 4.4(4) . . . . ?
C00F N007 C00C N008 -174.4(2) . . . . ?
C00G N006 C00D C00F 67.4(3) . . . . ?
C00G N006 C00E C00I -53.5(3) . . . . ?
C00H N009 C00K C00J 163.4(2) . . . . ?
C00H N009 C00N C00O -56.6(3) . . . . ?
C00I O003 C00L C00G 59.2(3) . . . . ?
C00J N00A C00B O002 -8.5(5) . . . . ?
C00J N00A C00B N005 174.3(3) . . . . ?
C00K N009 C00H C00M -177.2(2) . . . . ?
C00K N009 C00N C00O -179.9(3) . . . . ?
C00L O003 C00I C00E -58.6(3) . . . . ?
C00M O004 C00O C00N -56.2(3) . . . . ?
C00N N009 C00H C00M 58.1(3) . . . . ?
C00N N009 C00K C00J -74.6(3) . . . . ?
C00O O004 C00M C00H 57.6(3) . . . . ?

_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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2516703'
loop_
_audit_author_name
_audit_author_address
'Zhiwen Sun'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2025-12-17 deposited with the CCDC.	2026-01-30 downloaded from the CCDC.
;
_audit_creation_date             2025-12-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2025/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C14 H12 N6 O6), 2(C H O3), 2(C4 H12 N)'
_chemical_formula_sum            'C38 H50 N14 O18'
_chemical_formula_weight         990.92
_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'
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'

_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                   33.884(5)
_cell_length_b                   7.6616(10)
_cell_length_c                   20.711(3)
_cell_angle_alpha                90
_cell_angle_beta                 121.710(4)
_cell_angle_gamma                90
_cell_volume                     4574.1(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5200
_cell_measurement_temperature    180.00
_cell_measurement_theta_max      24.743
_cell_measurement_theta_min      2.312
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.978
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1500 before and 0.0976 after correction.
The Ratio of minimum to maximum transmission is 0.6327.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24936
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.128
_diffrn_reflns_theta_max         25.128
_diffrn_reflns_theta_min         2.312
_diffrn_ambient_temperature      180.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2856
_reflns_number_total             4069
_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       ?
_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         0.505
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         4069
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0722
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0788P)²+17.6790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.1959
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 N00A-C00W \\sim N00A-C2
 with sigma of 0.02
 N00A-C00X \\sim N00A-C3
 with sigma of 0.02
 N00A-C00Y \\sim N00A-C1
 with sigma of 0.02
 N00A-C00Z \\sim N00A-C0
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C00Y \\sim C1 \\sim N00A \\sim C00W \\sim C00X \\sim C00Z \\sim C2 \\sim C3
\\sim C0: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2A
: with sigma of 0.02 and sigma for terminal atoms of 0.04
4. Others
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=
 Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=1-FVAR(1)
 Sof(C00W)=Sof(H00A)=Sof(H00B)=Sof(H00C)=Sof(C00X)=Sof(H00D)=Sof(H00E)=
 Sof(H00F)=Sof(C00Y)=Sof(H00G)=Sof(H00H)=Sof(H00I)=Sof(C00Z)=Sof(H00J)=
 Sof(H00K)=Sof(H00L)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 N006(H006), N007(H007), N008(H008), N009(H009), C00M(H00M), C00O(H00O),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V)
5.b Idealised Me refined as rotating group:
 C00W(H00A,H00B,H00C), C00X(H00D,H00E,H00F), C00Y(H00G,H00H,H00I), C00Z(H00J,
 H00K,H00L), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C0(H0A,H0B,H0C)
5.c Idealised tetrahedral OH refined as rotating group:
 O004(H004)
;
_atom_sites_solution_hydrogens   geom
_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
O001 O 0.57128(8) 0.7833(3) 0.32737(13) 0.0317(6) Uani 1 1 d . . . . .
O002 O 0.51709(8) 0.5123(3) 0.08791(12) 0.0355(6) Uani 1 1 d . . . . .
O003 O 0.46752(8) 0.3875(3) 0.11336(13) 0.0347(6) Uani 1 1 d . . . . .
O004 O 0.45749(9) 0.3572(4) 0.00039(13) 0.0421(7) Uani 1 1 d . . . . .
H004 H 0.467041 0.401187 -0.026075 0.063 Uiso 1 1 calc R U . . .
O005 O 0.44279(9) 0.0920(4) 0.31240(14) 0.0412(7) Uani 1 1 d . . . . .
N006 N 0.57812(9) 0.6635(4) 0.23145(14) 0.0262(6) Uani 1 1 d . . . . .
H006 H 0.562060 0.606901 0.188197 0.031 Uiso 1 1 calc R U . . .
N007 N 0.42951(9) 0.2282(4) 0.20338(15) 0.0284(6) Uani 1 1 d . . . . .
H007 H 0.444006 0.261088 0.180473 0.034 Uiso 1 1 calc R U . . .
N008 N 0.51200(9) 0.6311(4) 0.23140(15) 0.0294(7) Uani 1 1 d . . . . .
H008 H 0.499515 0.588467 0.185246 0.035 Uiso 1 1 calc R U . . .
N009 N 0.49607(9) 0.0684(4) 0.27956(15) 0.0298(7) Uani 1 1 d . . . . .
H009 H 0.517547 0.030197 0.324718 0.036 Uiso 1 1 calc R U . . .
N00A N 0.90632(11) 0.5986(4) 0.48069(18) 0.0427(8) Uiso 1 1 d D U . . .
C00B C 0.55534(11) 0.6990(4) 0.26841(17) 0.0248(7) Uani 1 1 d . . . . .
C00C C 0.48206(11) 0.4215(4) 0.07103(17) 0.0255(7) Uani 1 1 d . . . . .
C00D C 0.45420(11) 0.1289(4) 0.26709(19) 0.0294(8) Uani 1 1 d . . . . .
O00E O 0.22403(10) 0.4296(6) 0.09465(19) 0.0753(11) Uani 1 1 d . . . . .
C00F C 0.62326(11) 0.7057(4) 0.25375(18) 0.0274(7) Uani 1 1 d . . . . .
N00G N 0.24514(12) 0.4546(5) 0.0623(2) 0.0500(9) Uani 1 1 d . . . . .
O00H O 0.77661(11) 0.7186(6) 0.2823(2) 0.0902(14) Uani 1 1 d . . . . .
N00I N 0.76101(13) 0.7984(7) 0.3154(2) 0.0639(12) Uani 1 1 d . . . . .
C00J C 0.38351(11) 0.2832(4) 0.17073(18) 0.0271(7) Uani 1 1 d . . . . .
O00K O 0.22794(11) 0.5318(6) 0.0024(2) 0.0831(12) Uani 1 1 d . . . . .
O00L O 0.78436(11) 0.9000(6) 0.3685(2) 0.0876(13) Uani 1 1 d . . . . .
C00M C 0.63928(12) 0.6467(5) 0.2078(2) 0.0362(9) Uani 1 1 d . . . . .
H00M H 0.618906 0.584083 0.162604 0.043 Uiso 1 1 calc R U . . .
C00N C 0.29283(12) 0.3931(5) 0.0986(2) 0.0356(8) Uani 1 1 d . . . . .
C00O C 0.65336(12) 0.7999(5) 0.3192(2) 0.0353(8) Uani 1 1 d . . . . .
H00O H 0.643013 0.841615 0.350995 0.042 Uiso 1 1 calc R U . . .
C00P C 0.71276(12) 0.7693(6) 0.2922(2) 0.0442(10) Uani 1 1 d . . . . .
C00Q C 0.35636(12) 0.2468(5) 0.2011(2) 0.0361(9) Uani 1 1 d . . . . .
H00Q H 0.369227 0.183501 0.247327 0.043 Uiso 1 1 calc R U . . .
C00R C 0.36411(13) 0.3765(5) 0.1030(2) 0.0363(9) Uani 1 1 d . . . . .
H00R H 0.382404 0.402289 0.081784 0.044 Uiso 1 1 calc R U . . .
C00S C 0.31112(13) 0.3015(5) 0.1649(2) 0.0392(9) Uani 1 1 d . . . . .
H00S H 0.292619 0.275852 0.185749 0.047 Uiso 1 1 calc R U . . .
C00T C 0.31881(13) 0.4314(5) 0.0666(2) 0.0404(9) Uani 1 1 d . . . . .
H00T H 0.305553 0.494587 0.020336 0.048 Uiso 1 1 calc R U . . .
C00U C 0.68408(14) 0.6779(6) 0.2269(2) 0.0454(10) Uani 1 1 d . . . . .
H00U H 0.694959 0.637259 0.195636 0.054 Uiso 1 1 calc R U . . .
C00V C 0.69782(13) 0.8324(6) 0.3375(2) 0.0424(10) Uani 1 1 d . . . . .
H00V H 0.718202 0.898465 0.381538 0.051 Uiso 1 1 calc R U . . .
C00W C 0.9578(2) 0.5912(12) 0.5237(4) 0.059(2) Uiso 0.728(8) 1 d D U P A 1
H00A H 0.970201 0.641605 0.574239 0.088 Uiso 0.728(8) 1 calc R U P A 1
H00B H 0.969348 0.657690 0.496476 0.088 Uiso 0.728(8) 1 calc R U P A 1
H00C H 0.967874 0.469425 0.528614 0.088 Uiso 0.728(8) 1 calc R U P A 1
C00X C 0.89250(18) 0.4681(7) 0.5215(3) 0.0375(14) Uiso 0.728(8) 1 d D U P A 1
H00D H 0.901751 0.513685 0.571753 0.056 Uiso 0.728(8) 1 calc R U P A 1
H00E H 0.908102 0.356421 0.527135 0.056 Uiso 0.728(8) 1 calc R U P A 1
H00F H 0.858824 0.450780 0.491716 0.056 Uiso 0.728(8) 1 calc R U P A 1
C00Y C 0.8914(3) 0.5368(13) 0.4056(4) 0.075(3) Uiso 0.728(8) 1 d D U P A 1
H00G H 0.905132 0.421968 0.408989 0.113 Uiso 0.728(8) 1 calc R U P A 1
H00H H 0.901462 0.619075 0.380777 0.113 Uiso 0.728(8) 1 calc R U P A 1
H00I H 0.857516 0.527301 0.375801 0.113 Uiso 0.728(8) 1 calc R U P A 1
C00Z C 0.8853(2) 0.7679(9) 0.4830(4) 0.069(2) Uiso 0.728(8) 1 d D U P A 1
H00J H 0.851455 0.757969 0.453317 0.103 Uiso 0.728(8) 1 calc R U P A 1
H00K H 0.895037 0.860139 0.461420 0.103 Uiso 0.728(8) 1 calc R U P A 1
H00L H 0.895774 0.796868 0.535685 0.103 Uiso 0.728(8) 1 calc R U P A 1
C1 C 0.8852(6) 0.481(2) 0.4087(8) 0.037(4) Uiso 0.272(8) 1 d D U P A 2
H1A H 0.881240 0.362096 0.421857 0.056 Uiso 0.272(8) 1 calc R U P A 2
H1B H 0.906150 0.478954 0.389426 0.056 Uiso 0.272(8) 1 calc R U P A 2
H1C H 0.855041 0.527840 0.369635 0.056 Uiso 0.272(8) 1 calc R U P A 2
C2 C 0.9563(4) 0.633(3) 0.5375(9) 0.040(4) Uiso 0.272(8) 1 d D U P A 2
H2A H 0.959084 0.695295 0.581038 0.060 Uiso 0.272(8) 1 calc R U P A 2
H2B H 0.969496 0.704270 0.514166 0.060 Uiso 0.272(8) 1 calc R U P A 2
H2C H 0.973013 0.521899 0.554542 0.060 Uiso 0.272(8) 1 calc R U P A 2
C3 C 0.8769(7) 0.593(3) 0.5078(12) 0.078(6) Uiso 0.272(8) 1 d D U P A 2
H3A H 0.860114 0.704122 0.496564 0.117 Uiso 0.272(8) 1 calc R U P A 2
H3B H 0.895055 0.574589 0.562798 0.117 Uiso 0.272(8) 1 calc R U P A 2
H3C H 0.854757 0.497546 0.483283 0.117 Uiso 0.272(8) 1 calc R U P A 2
C0 C 0.9007(7) 0.775(2) 0.4378(10) 0.066(5) Uiso 0.272(8) 1 d D U P A 2
H0A H 0.868734 0.785532 0.394529 0.099 Uiso 0.272(8) 1 calc R U P A 2
H0B H 0.922132 0.776820 0.419550 0.099 Uiso 0.272(8) 1 calc R U P A 2
H0C H 0.907613 0.873332 0.472543 0.099 Uiso 0.272(8) 1 calc R 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
O001 C00B 1.227(4) . ?
O002 C00C 1.257(4) . ?
O003 C00C 1.238(4) . ?
O004 H004 0.8400 . ?
O004 C00C 1.340(4) . ?
O005 C00D 1.221(4) . ?
N006 H006 0.8800 . ?
N006 C00B 1.370(4) . ?
N006 C00F 1.384(4) . ?
N007 H007 0.8800 . ?
N007 C00D 1.364(4) . ?
N007 C00J 1.399(4) . ?
N008 N008 1.384(5) 2_655 ?
N008 H008 0.8800 . ?
N008 C00B 1.353(4) . ?
N009 N009 1.383(5) 2_655 ?
N009 H009 0.8800 . ?
N009 C00D 1.382(4) . ?
N00A C00W 1.486(7) . ?
N00A C00X 1.533(6) . ?
N00A C00Y 1.440(8) . ?
N00A C00Z 1.492(7) . ?
N00A C1 1.557(12) . ?
N00A C2 1.491(13) . ?
N00A C3 1.376(15) . ?
N00A C0 1.575(14) . ?
O00E N00G 1.224(4) . ?
C00F C00M 1.396(5) . ?
C00F C00O 1.394(5) . ?
N00G O00K 1.212(5) . ?
N00G C00N 1.456(5) . ?
O00H N00I 1.226(5) . ?
N00I O00L 1.236(6) . ?
N00I C00P 1.459(5) . ?
C00J C00Q 1.389(5) . ?
C00J C00R 1.393(5) . ?
C00M H00M 0.9500 . ?
C00M C00U 1.373(5) . ?
C00N C00S 1.367(5) . ?
C00N C00T 1.383(5) . ?
C00O H00O 0.9500 . ?
C00O C00V 1.369(5) . ?
C00P C00U 1.373(6) . ?
C00P C00V 1.367(5) . ?
C00Q H00Q 0.9500 . ?
C00Q C00S 1.371(5) . ?
C00R H00R 0.9500 . ?
C00R C00T 1.373(5) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00W H00A 0.9800 . ?
C00W H00B 0.9800 . ?
C00W H00C 0.9800 . ?
C00X H00D 0.9800 . ?
C00X H00E 0.9800 . ?
C00X H00F 0.9800 . ?
C00Y H00G 0.9800 . ?
C00Y H00H 0.9800 . ?
C00Y H00I 0.9800 . ?
C00Z H00J 0.9800 . ?
C00Z H00K 0.9800 . ?
C00Z H00L 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 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
C00C O004 H004 109.5 . . ?
C00B N006 H006 116.0 . . ?
C00B N006 C00F 128.0(3) . . ?
C00F N006 H006 116.0 . . ?
C00D N007 H007 116.7 . . ?
C00D N007 C00J 126.6(3) . . ?
C00J N007 H007 116.7 . . ?
N008 N008 H008 121.1 2_655 . ?
C00B N008 N008 117.7(3) . 2_655 ?
C00B N008 H008 121.1 . . ?
N009 N009 H009 120.3 2_655 . ?
N009 N009 C00D 119.4(3) 2_655 . ?
C00D N009 H009 120.3 . . ?
C00W N00A C00X 104.3(4) . . ?
C00W N00A C00Z 116.3(5) . . ?
C00Y N00A C00W 105.6(5) . . ?
C00Y N00A C00X 110.2(5) . . ?
C00Y N00A C00Z 114.7(5) . . ?
C00Z N00A C00X 105.1(4) . . ?
C1 N00A C0 95.7(10) . . ?
C2 N00A C1 128.1(10) . . ?
C2 N00A C0 92.5(10) . . ?
C3 N00A C1 107.9(11) . . ?
C3 N00A C2 116.6(12) . . ?
C3 N00A C0 110.9(12) . . ?
O001 C00B N006 125.3(3) . . ?
O001 C00B N008 123.0(3) . . ?
N008 C00B N006 111.7(3) . . ?
O002 C00C O004 117.5(3) . . ?
O003 C00C O002 126.0(3) . . ?
O003 C00C O004 116.5(3) . . ?
O005 C00D N007 126.3(3) . . ?
O005 C00D N009 119.2(3) . . ?
N007 C00D N009 114.5(3) . . ?
N006 C00F C00M 117.0(3) . . ?
N006 C00F C00O 124.1(3) . . ?
C00O C00F C00M 118.8(3) . . ?
O00E N00G C00N 118.5(4) . . ?
O00K N00G O00E 122.1(4) . . ?
O00K N00G C00N 119.4(3) . . ?
O00H N00I O00L 123.3(4) . . ?
O00H N00I C00P 118.5(5) . . ?
O00L N00I C00P 118.2(4) . . ?
C00Q C00J N007 123.8(3) . . ?
C00Q C00J C00R 119.0(3) . . ?
C00R C00J N007 117.2(3) . . ?
C00F C00M H00M 119.5 . . ?
C00U C00M C00F 120.9(4) . . ?
C00U C00M H00M 119.5 . . ?
C00S C00N N00G 118.6(3) . . ?
C00S C00N C00T 121.6(3) . . ?
C00T C00N N00G 119.9(3) . . ?
C00F C00O H00O 120.0 . . ?
C00V C00O C00F 120.0(3) . . ?
C00V C00O H00O 120.0 . . ?
C00U C00P N00I 119.5(4) . . ?
C00V C00P N00I 118.4(4) . . ?
C00V C00P C00U 122.1(3) . . ?
C00J C00Q H00Q 119.8 . . ?
C00S C00Q C00J 120.5(3) . . ?
C00S C00Q H00Q 119.8 . . ?
C00J C00R H00R 119.7 . . ?
C00T C00R C00J 120.6(3) . . ?
C00T C00R H00R 119.7 . . ?
C00N C00S C00Q 119.5(3) . . ?
C00N C00S H00S 120.2 . . ?
C00Q C00S H00S 120.2 . . ?
C00N C00T H00T 120.6 . . ?
C00R C00T C00N 118.8(3) . . ?
C00R C00T H00T 120.6 . . ?
C00M C00U H00U 120.8 . . ?
C00P C00U C00M 118.4(3) . . ?
C00P C00U H00U 120.8 . . ?
C00O C00V H00V 120.1 . . ?
C00P C00V C00O 119.7(4) . . ?
C00P C00V H00V 120.1 . . ?
N00A C00W H00A 109.5 . . ?
N00A C00W H00B 109.5 . . ?
N00A C00W H00C 109.5 . . ?
H00A C00W H00B 109.5 . . ?
H00A C00W H00C 109.5 . . ?
H00B C00W H00C 109.5 . . ?
N00A C00X H00D 109.5 . . ?
N00A C00X H00E 109.5 . . ?
N00A C00X H00F 109.5 . . ?
H00D C00X H00E 109.5 . . ?
H00D C00X H00F 109.5 . . ?
H00E C00X H00F 109.5 . . ?
N00A C00Y H00G 109.5 . . ?
N00A C00Y H00H 109.5 . . ?
N00A C00Y H00I 109.5 . . ?
H00G C00Y H00H 109.5 . . ?
H00G C00Y H00I 109.5 . . ?
H00H C00Y H00I 109.5 . . ?
N00A C00Z H00J 109.5 . . ?
N00A C00Z H00K 109.5 . . ?
N00A C00Z H00L 109.5 . . ?
H00J C00Z H00K 109.5 . . ?
H00J C00Z H00L 109.5 . . ?
H00K C00Z H00L 109.5 . . ?
N00A C1 H1A 109.5 . . ?
N00A C1 H1B 109.5 . . ?
N00A C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N00A C2 H2A 109.5 . . ?
N00A C2 H2B 109.5 . . ?
N00A C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N00A C3 H3A 109.5 . . ?
N00A C3 H3B 109.5 . . ?
N00A C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N00A C0 H0A 109.5 . . ?
N00A C0 H0B 109.5 . . ?
N00A C0 H0C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?

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
N006 C00F C00M C00U -177.9(3) . . . . ?
N006 C00F C00O C00V 178.6(3) . . . . ?
N007 C00J C00Q C00S -178.4(3) . . . . ?
N007 C00J C00R C00T 178.5(3) . . . . ?
N008 N008 C00B O001 -11.5(4) 2_655 . . . ?
N008 N008 C00B N006 169.2(2) 2_655 . . . ?
N009 N009 C00D O005 162.9(3) 2_655 . . . ?
N009 N009 C00D N007 -17.7(4) 2_655 . . . ?
C00B N006 C00F C00M 176.8(3) . . . . ?
C00B N006 C00F C00O -2.2(5) . . . . ?
C00D N007 C00J C00Q 2.0(5) . . . . ?
C00D N007 C00J C00R -176.6(3) . . . . ?
O00E N00G C00N C00S 3.7(6) . . . . ?
O00E N00G C00N C00T -174.8(4) . . . . ?
C00F N006 C00B O001 3.5(5) . . . . ?
C00F N006 C00B N008 -177.3(3) . . . . ?
C00F C00M C00U C00P -0.3(6) . . . . ?
C00F C00O C00V C00P -1.2(6) . . . . ?
N00G C00N C00S C00Q -178.1(3) . . . . ?
N00G C00N C00T C00R 178.1(3) . . . . ?
O00H N00I C00P C00U -10.8(6) . . . . ?
O00H N00I C00P C00V 168.2(4) . . . . ?
N00I C00P C00U C00M 177.6(4) . . . . ?
N00I C00P C00V C00O -176.9(4) . . . . ?
C00J N007 C00D O005 -11.2(6) . . . . ?
C00J N007 C00D N009 169.4(3) . . . . ?
C00J C00Q C00S C00N -0.3(6) . . . . ?
C00J C00R C00T C00N 0.3(6) . . . . ?
O00K N00G C00N C00S -178.0(4) . . . . ?
O00K N00G C00N C00T 3.5(6) . . . . ?
O00L N00I C00P C00U 170.5(4) . . . . ?
O00L N00I C00P C00V -10.5(6) . . . . ?
C00M C00F C00O C00V -0.3(5) . . . . ?
C00O C00F C00M C00U 1.1(5) . . . . ?
C00Q C00J C00R C00T -0.1(5) . . . . ?
C00R C00J C00Q C00S 0.1(5) . . . . ?
C00S C00N C00T C00R -0.4(6) . . . . ?
C00T C00N C00S C00Q 0.4(6) . . . . ?
C00U C00P C00V C00O 2.1(6) . . . . ?
C00V C00P C00U C00M -1.3(6) . . . . ?

_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_mo_wb_20240827_sxw_01_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2517602'
loop_
_audit_author_name
_audit_author_address
'Zhiwen Sun'
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2025-12-19 deposited with the CCDC.	2026-01-30 downloaded from the CCDC.
;
_audit_creation_date             2024-08-31
_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         'C2 H6 O S, C7 H6 N3 O3'
_chemical_formula_sum            'C9 H12 N3 O4 S'
_chemical_formula_weight         258.28
_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'
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'
S S 0.1246 0.1234 '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                   21.455(7)
_cell_length_b                   5.2126(19)
_cell_length_c                   21.007(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.830(10)
_cell_angle_gamma                90
_cell_volume                     2271.1(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1280
_cell_measurement_temperature    180.00
_cell_measurement_theta_max      23.06
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5371
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1474 before and 0.0823 after correction.
The Ratio of minimum to maximum transmission is 0.7206.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2333
_diffrn_reflns_av_unetI/netI     0.1640
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15658
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.838
_diffrn_reflns_theta_min         2.422
_diffrn_ambient_temperature      180.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1223
_reflns_number_total             2432
_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       ?
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2432
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1726
_refine_ls_R_factor_gt           0.0655
_refine_ls_restrained_S_all      0.984
_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)+(0.0717P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1618
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1)
2.b Idealised Me refined as rotating group:
 C00G(H00A,H00B,H00C), C00H(H00D,H00E,H00F)
;
_atom_sites_solution_hydrogens   mixed
_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
S1 S 0.66041(5) 1.1507(2) 0.86329(5) 0.0265(3) Uani 1 1 d . . . . .
O1 O 0.62591(12) 0.5799(5) 0.73166(15) 0.0287(7) Uani 1 1 d . . . . .
O7 O 0.59160(12) 1.1204(5) 0.82330(14) 0.0267(7) Uani 1 1 d . . . . .
O3 O 0.58782(14) -0.4670(6) 0.48133(16) 0.0451(9) Uani 1 1 d . . . . .
O2 O 0.68563(14) -0.3506(6) 0.52631(16) 0.0439(9) Uani 1 1 d . . . . .
N1 N 0.53366(13) 0.6631(6) 0.75844(16) 0.0231(8) Uani 1 1 d . . . . .
H1 H 0.554513 0.748294 0.793633 0.028 Uiso 1 1 calc R U . . .
N2 N 0.53472(16) 0.3595(7) 0.67812(17) 0.0238(8) Uani 1 1 d . . . . .
N3 N 0.62704(17) -0.3352(7) 0.52025(18) 0.0313(9) Uani 1 1 d . . . . .
C1 C 0.56818(19) 0.5353(8) 0.7221(2) 0.0231(10) Uani 1 1 d . . . . .
C5 C 0.54130(19) -0.1671(9) 0.5656(2) 0.0270(10) Uani 1 1 d . . . . .
C3 C 0.56029(18) 0.1933(8) 0.6391(2) 0.0230(10) Uani 1 1 d . . . . .
C4 C 0.52007(19) 0.0029(8) 0.6049(2) 0.0256(10) Uani 1 1 d . . . . .
C6 C 0.60413(18) -0.1524(8) 0.5608(2) 0.0246(10) Uani 1 1 d . . . . .
C7 C 0.6449(2) 0.0318(9) 0.5948(2) 0.0303(11) Uani 1 1 d . . . . .
C2 C 0.6236(2) 0.2078(9) 0.6331(2) 0.0307(12) Uani 1 1 d . . . . .
C00G C 0.70934(19) 1.0913(9) 0.8082(2) 0.0394(13) Uani 1 1 d . . . . .
H00A H 0.697842 0.924881 0.786666 0.059 Uiso 1 1 calc R U . . .
H00B H 0.754820 1.089503 0.832708 0.059 Uiso 1 1 calc R U . . .
H00C H 0.702341 1.226785 0.774735 0.059 Uiso 1 1 calc R U . . .
C00H C 0.6779(2) 0.8625(9) 0.9107(3) 0.0473(14) Uani 1 1 d . . . . .
H00D H 0.651788 0.856302 0.942648 0.071 Uiso 1 1 calc R U . . .
H00E H 0.723764 0.859485 0.934027 0.071 Uiso 1 1 calc R U . . .
H00F H 0.667904 0.713741 0.881294 0.071 Uiso 1 1 calc R U . . .
H5 H 0.5125(17) -0.294(7) 0.5408(17) 0.021(11) Uiso 1 1 d . . . . .
H4 H 0.4780(17) -0.003(7) 0.6117(17) 0.025(11) Uiso 1 1 d . . . . .
H2A H 0.6497(18) 0.328(8) 0.6557(19) 0.026(12) Uiso 1 1 d . . . . .
H2 H 0.494(2) 0.327(8) 0.677(2) 0.039(13) Uiso 1 1 d . . . . .
H7 H 0.6835(18) 0.057(8) 0.5878(19) 0.034(12) Uiso 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
S1 O7 1.509(3) . ?
S1 C00G 1.778(4) . ?
S1 C00H 1.788(4) . ?
O1 C1 1.225(4) . ?
O3 N3 1.223(4) . ?
O2 N3 1.233(4) . ?
N1 N1 1.396(6) 2_656 ?
N1 H1 0.8800 . ?
N1 C1 1.365(5) . ?
N2 C1 1.367(5) . ?
N2 C3 1.397(5) . ?
N2 H2 0.88(4) . ?
N3 C6 1.446(5) . ?
C5 C4 1.365(6) . ?
C5 C6 1.379(5) . ?
C5 H5 0.96(4) . ?
C3 C4 1.389(5) . ?
C3 C2 1.398(5) . ?
C4 H4 0.95(3) . ?
C6 C7 1.370(6) . ?
C7 C2 1.375(6) . ?
C7 H7 0.89(4) . ?
C2 H2A 0.89(4) . ?
C00G H00A 0.9800 . ?
C00G H00B 0.9800 . ?
C00G H00C 0.9800 . ?
C00H H00D 0.9800 . ?
C00H H00E 0.9800 . ?
C00H H00F 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
O7 S1 C00G 106.01(19) . . ?
O7 S1 C00H 104.97(19) . . ?
C00G S1 C00H 98.1(2) . . ?
N1 N1 H1 118.9 2_656 . ?
C1 N1 N1 122.1(4) . 2_656 ?
C1 N1 H1 118.9 . . ?
C1 N2 C3 126.5(3) . . ?
C1 N2 H2 119(3) . . ?
C3 N2 H2 114(3) . . ?
O3 N3 O2 122.7(4) . . ?
O3 N3 C6 119.0(3) . . ?
O2 N3 C6 118.3(4) . . ?
O1 C1 N1 119.1(4) . . ?
O1 C1 N2 124.9(4) . . ?
N1 C1 N2 116.0(3) . . ?
C4 C5 C6 119.4(4) . . ?
C4 C5 H5 120(2) . . ?
C6 C5 H5 120(2) . . ?
C4 C3 N2 117.5(3) . . ?
C4 C3 C2 118.7(4) . . ?
C2 C3 N2 123.8(4) . . ?
C5 C4 C3 121.2(4) . . ?
C5 C4 H4 123(2) . . ?
C3 C4 H4 116(2) . . ?
C5 C6 N3 119.5(4) . . ?
C7 C6 N3 120.0(4) . . ?
C7 C6 C5 120.5(4) . . ?
C6 C7 C2 120.6(4) . . ?
C6 C7 H7 121(3) . . ?
C2 C7 H7 118(3) . . ?
C3 C2 H2A 119(3) . . ?
C7 C2 C3 119.6(4) . . ?
C7 C2 H2A 121(3) . . ?
S1 C00G H00A 109.5 . . ?
S1 C00G H00B 109.5 . . ?
S1 C00G H00C 109.5 . . ?
H00A C00G H00B 109.5 . . ?
H00A C00G H00C 109.5 . . ?
H00B C00G H00C 109.5 . . ?
S1 C00H H00D 109.5 . . ?
S1 C00H H00E 109.5 . . ?
S1 C00H H00F 109.5 . . ?
H00D C00H H00E 109.5 . . ?
H00D C00H H00F 109.5 . . ?
H00E C00H H00F 109.5 . . ?

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
O3 N3 C6 C5 13.9(6) . . . . ?
O3 N3 C6 C7 -166.8(4) . . . . ?
O2 N3 C6 C5 -166.4(4) . . . . ?
O2 N3 C6 C7 12.9(6) . . . . ?
N1 N1 C1 O1 166.5(3) 2_656 . . . ?
N1 N1 C1 N2 -15.0(5) 2_656 . . . ?
N2 C3 C4 C5 180.0(4) . . . . ?
N2 C3 C2 C7 178.5(4) . . . . ?
N3 C6 C7 C2 179.5(4) . . . . ?
C1 N2 C3 C4 170.6(4) . . . . ?
C1 N2 C3 C2 -9.1(7) . . . . ?
C5 C6 C7 C2 -1.2(7) . . . . ?
C3 N2 C1 O1 3.3(7) . . . . ?
C3 N2 C1 N1 -175.1(4) . . . . ?
C4 C5 C6 N3 178.9(4) . . . . ?
C4 C5 C6 C7 -0.4(6) . . . . ?
C4 C3 C2 C7 -1.2(7) . . . . ?
C6 C5 C4 C3 1.1(6) . . . . ?
C6 C7 C2 C3 2.0(7) . . . . ?
C2 C3 C4 C5 -0.3(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
