# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_jxe
_database_code_depnum_ccdc_archive 'CCDC 2370243'
loop_
_audit_author_name
_audit_author_address
'Xiue Jiang'
;Northwestern Polytechnical University
China
;
_audit_update_record             
;
2025-05-28 deposited with the CCDC.	2025-06-06 downloaded from the CCDC.
;
_audit_creation_date             2025-04-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H2 O, 2(C6 H8 N10 O2), 3(C3 H7 N O)'
_chemical_formula_sum            'C21 H39 N23 O8'
_chemical_formula_weight         741.75
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.93420(10)
_cell_length_b                   14.6464(2)
_cell_length_c                   16.6514(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.2810(10)
_cell_angle_gamma                90
_cell_volume                     3362.88(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32031
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.2690
_cell_measurement_theta_min      3.8330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_min  0.83933
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       blok
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            60872
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.450
_diffrn_reflns_theta_min         3.872
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5707
_reflns_number_total             6924
_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       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.92a 64-bit (release 05-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_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         0.303
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6924
_refine_ls_number_restraints     114
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      1.060
_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)+(0.0557P)²+3.0448P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1300
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C2-O3
 1.22 with sigma of 0.02
 C2-N4
 1.36 with sigma of 0.02
 N4-C5
 1.45 with sigma of 0.02
 N4-C6
 1.46 with sigma of 0.02
 C1-O1
 1.22 with sigma of 0.02
 C1-N1
 1.36 with sigma of 0.02
 N1-C3
 1.45 with sigma of 0.02
 N1-C4
 1.46 with sigma of 0.02
 C2-C5
 2.46 with sigma of 0.04
 C2-C6
 2.45 with sigma of 0.04
 C1-C3
 2.46 with sigma of 0.04
 C1-C4
 2.45 with sigma of 0.04
 N4-C5 \\sim N4-C6
 with sigma of 0.02
 N1-C3 \\sim N1-C4
 with sigma of 0.02
3. Restrained planarity
 C2, O3, N4, C5, C6
 with sigma of 0.1
 C1, O1, N1, C3, C4
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C2 \\sim O3 \\sim N4 \\sim C5 \\sim C6: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C1 \\sim O1 \\sim N1 \\sim C3 \\sim C4: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C2, O3, N4, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, O1, N1, C3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C2(0.74) H2(0.74) O3(0.74) N4(0.74) C5(0.74) H5A(0.74) H5B(0.74)
 H5C(0.74) C6(0.74) H6A(0.74) H6B(0.74) H6C(0.74) C1(0.26) H1(0.26) O1(0.26)
 N1(0.26) C3(0.26) H3A(0.26) H3B(0.26) H3C(0.26) C4(0.26) H4A(0.26) H4B(0.26)
 H4C(0.26)
7.a Free rotating group:
 O001(H00Q,H00R)
7.b Aromatic/amide H refined with riding coordinates:
 C016(H016), C017(H017), C2(H2), C1(H1)
7.c X=CH2 refined with riding coordinates:
 N00G(H00I,H00J), N00J(H00A,H00B), N00L(H00C,H00D), N00M(H00K,H00L), N00N(H00E,
 H00F), N00R(H00O,H00P)
7.d Idealised Me refined as rotating group:
 C01A(H01A,H01B,H01C), C01B(H01G,H01H,H01I), C01C(H01J,H01K,H01L), C01D(H01D,
 H01E,H01F), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_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
O001 O 0.51222(10) 0.46815(9) 0.41403(8) 0.0229(3) Uani 1 1 d G . . . .
H00Q H 0.527944 0.447676 0.369974 0.034 Uiso 1 1 d G U . . .
H00R H 0.560888 0.456558 0.449520 0.034 Uiso 1 1 d G U . . .
O002 O 0.57561(10) 0.27129(9) 0.58618(8) 0.0219(3) Uani 1 1 d . . . . .
O003 O 0.57260(9) 0.12223(9) 0.58804(8) 0.0217(3) Uani 1 1 d . . . . .
O004 O 0.03289(10) 0.76751(9) 1.12102(8) 0.0229(3) Uani 1 1 d . . . . .
O005 O 0.52732(10) 0.41811(9) 0.25509(8) 0.0237(3) Uani 1 1 d . . . . .
O006 O 0.69429(10) 0.42291(9) 0.51035(8) 0.0237(3) Uani 1 1 d . . . . .
O007 O 0.03131(10) 0.61881(9) 1.11358(8) 0.0239(3) Uani 1 1 d . . . . .
N008 N 0.40574(10) 0.25135(10) 0.76655(9) 0.0147(3) Uani 1 1 d . . . . .
N009 N 0.31538(10) 0.76173(10) 0.84908(9) 0.0156(3) Uani 1 1 d . . . . .
N00A N 0.35497(11) 0.39361(10) 0.79985(9) 0.0167(3) Uani 1 1 d . . . . .
N00B N 0.21207(10) 0.75126(9) 0.94672(9) 0.0146(3) Uani 1 1 d . . . . .
N00C N 0.30126(10) 0.26014(10) 0.86308(9) 0.0161(3) Uani 1 1 d . . . . .
N00D N 0.24616(11) 0.40934(10) 0.89773(9) 0.0171(3) Uani 1 1 d . . . . .
N00E N 0.54968(11) 0.19788(10) 0.61501(9) 0.0167(3) Uani 1 1 d . . . . .
N00F N 0.40396(11) 0.15544(10) 0.77244(9) 0.0161(3) Uani 1 1 d . . . . .
N00G N 0.13628(11) 0.86609(10) 1.01810(9) 0.0182(3) Uani 1 1 d . . . . .
H00I H 0.162485 0.909281 0.993815 0.022 Uiso 1 1 calc R U . . .
H00J H 0.098753 0.878940 1.053251 0.022 Uiso 1 1 calc R U . . .
N00H N 0.25727(11) 0.89448(10) 0.91031(9) 0.0171(3) Uani 1 1 d . . . . .
N00I N 0.05872(11) 0.69524(10) 1.09122(9) 0.0174(3) Uani 1 1 d . . . . .
N00J N 0.19609(11) 0.27916(11) 0.95554(9) 0.0208(3) Uani 1 1 d . . . . .
H00A H 0.162204 0.312684 0.983247 0.025 Uiso 1 1 calc R U . . .
H00B H 0.195976 0.220786 0.961120 0.025 Uiso 1 1 calc R U . . .
N00K N 0.36402(11) 0.91195(10) 0.81112(9) 0.0174(3) Uani 1 1 d . . . . .
N00L N 0.47374(11) 0.36728(10) 0.69038(9) 0.0188(3) Uani 1 1 d . . . . .
H00C H 0.448431 0.410253 0.715601 0.023 Uiso 1 1 calc R U . . .
H00D H 0.508414 0.380425 0.653212 0.023 Uiso 1 1 calc R U . . .
N00M N 0.41726(11) 0.78258(10) 0.75422(9) 0.0199(3) Uani 1 1 d . . . . .
H00K H 0.449948 0.816654 0.725961 0.024 Uiso 1 1 calc R U . . .
H00L H 0.418960 0.724183 0.749212 0.024 Uiso 1 1 calc R U . . .
N00N N 0.30349(12) 0.53415(10) 0.83394(10) 0.0225(4) Uani 1 1 d . . . . .
H00E H 0.270560 0.569611 0.860806 0.027 Uiso 1 1 calc R U . . .
H00F H 0.338210 0.556806 0.800132 0.027 Uiso 1 1 calc R U . . .
N00O N 0.21474(11) 0.65524(10) 0.94050(9) 0.0167(3) Uani 1 1 d . . . . .
N00P N 0.47345(12) 0.03587(10) 0.70865(10) 0.0211(3) Uani 1 1 d . . . . .
N00Q N 0.14476(13) 0.53506(11) 1.00316(11) 0.0246(4) Uani 1 1 d . . . . .
N00R N 0.30315(12) 1.03598(10) 0.87318(10) 0.0244(4) Uani 1 1 d . . . . .
H00O H 0.334916 1.071759 0.845619 0.029 Uiso 1 1 calc R U . . .
H00P H 0.267919 1.058370 0.906722 0.029 Uiso 1 1 calc R U . . .
C00S C 0.45613(12) 0.12559(12) 0.71807(11) 0.0155(3) Uani 1 1 d . . . . .
C00T C 0.15367(12) 0.78010(12) 1.00145(10) 0.0148(3) Uani 1 1 d . . . . .
C00U C 0.26465(12) 0.80530(12) 0.89882(10) 0.0144(3) Uani 1 1 d . . . . .
N00V N 0.39424(13) 0.40039(14) 0.15971(11) 0.0341(4) Uani 1 1 d . . . . .
N00W N 0.78561(14) 0.40103(14) 0.63386(12) 0.0364(4) Uani 1 1 d . . . . .
C00X C 0.35022(12) 0.30447(12) 0.81266(10) 0.0142(3) Uani 1 1 d . . . . .
C00Y C 0.45932(12) 0.28080(12) 0.70878(10) 0.0144(3) Uani 1 1 d . . . . .
C00Z C 0.49321(12) 0.20048(11) 0.67622(11) 0.0151(3) Uani 1 1 d . . . . .
C010 C 0.36384(12) 0.82037(12) 0.80590(10) 0.0156(3) Uani 1 1 d . . . . .
C011 C 0.11883(13) 0.69919(12) 1.03250(11) 0.0158(3) Uani 1 1 d . . . . .
C012 C 0.30072(13) 0.44439(12) 0.84466(11) 0.0172(4) Uani 1 1 d . . . . .
C013 C 0.30851(13) 0.94615(12) 0.86393(11) 0.0172(4) Uani 1 1 d . . . . .
C014 C 0.24884(12) 0.31772(12) 0.90388(10) 0.0159(3) Uani 1 1 d . . . . .
C015 C 0.15848(13) 0.62490(12) 0.99186(11) 0.0168(4) Uani 1 1 d . . . . .
C016 C 0.70627(14) 0.42501(13) 0.58583(12) 0.0244(4) Uani 1 1 d . . . . .
H016 H 0.654449 0.445380 0.610521 0.029 Uiso 1 1 calc R U . . .
C017 C 0.43914(14) 0.40405(13) 0.23436(12) 0.0245(4) Uani 1 1 d . . . . .
H017 H 0.401700 0.395353 0.275669 0.029 Uiso 1 1 calc R U . . .
C01A C 0.29001(17) 0.3852(2) 0.14234(16) 0.0434(6) Uani 1 1 d . . . . .
H01A H 0.264720 0.374364 0.192147 0.065 Uiso 1 1 calc R U . . .
H01B H 0.277274 0.333201 0.107378 0.065 Uiso 1 1 calc R U . . .
H01C H 0.259331 0.438175 0.116043 0.065 Uiso 1 1 calc R U . . .
C01B C 0.87121(19) 0.3694(2) 0.6015(2) 0.0571(8) Uani 1 1 d . . . . .
H01G H 0.858678 0.369651 0.543317 0.086 Uiso 1 1 calc R U . . .
H01H H 0.886777 0.308546 0.620415 0.086 Uiso 1 1 calc R U . . .
H01I H 0.924738 0.409247 0.619529 0.086 Uiso 1 1 calc R U . . .
C01C C 0.7899(2) 0.4019(2) 0.72203(17) 0.0614(9) Uani 1 1 d . . . . .
H01J H 0.841162 0.441745 0.745400 0.092 Uiso 1 1 calc R U . . .
H01K H 0.802095 0.341257 0.742808 0.092 Uiso 1 1 calc R U . . .
H01L H 0.729251 0.423410 0.735816 0.092 Uiso 1 1 calc R U . . .
C01D C 0.4471(2) 0.4115(3) 0.09112(17) 0.0716(11) Uani 1 1 d . . . . .
H01D H 0.433303 0.470481 0.067110 0.107 Uiso 1 1 calc R U . . .
H01E H 0.427567 0.364926 0.051560 0.107 Uiso 1 1 calc R U . . .
H01F H 0.515476 0.406356 0.109445 0.107 Uiso 1 1 calc R U . . .
C2 C 0.6553(2) 0.1694(3) 0.8541(2) 0.0430(8) Uani 0.74 1 d D U P A -1
H2 H 0.650173 0.106097 0.854999 0.052 Uiso 0.74 1 calc R U P A -1
O3 O 0.7079(7) 0.2009(7) 0.8092(6) 0.073(3) Uani 0.74 1 d D U P A -1
N4 N 0.6040(6) 0.2156(4) 0.9024(5) 0.0415(12) Uani 0.74 1 d D U P A -1
C5 C 0.5405(3) 0.1712(3) 0.9521(2) 0.0498(9) Uani 0.74 1 d D U P A -1
H5A H 0.474373 0.186710 0.932320 0.075 Uiso 0.74 1 calc R U P A -1
H5B H 0.556400 0.191264 1.007273 0.075 Uiso 0.74 1 calc R U P A -1
H5C H 0.548667 0.106234 0.949519 0.075 Uiso 0.74 1 calc R U P A -1
C6 C 0.6071(3) 0.3147(3) 0.9032(3) 0.0559(10) Uani 0.74 1 d D U P A -1
H6A H 0.651411 0.335602 0.868048 0.084 Uiso 0.74 1 calc R U P A -1
H6B H 0.628255 0.335736 0.957430 0.084 Uiso 0.74 1 calc R U P A -1
H6C H 0.543478 0.338346 0.884523 0.084 Uiso 0.74 1 calc R U P A -1
C1 C 0.6648(7) 0.2457(8) 0.8461(6) 0.046(2) Uani 0.26 1 d D U P B -2
H1 H 0.663128 0.309216 0.846394 0.055 Uiso 0.26 1 calc R U P B -2
O1 O 0.7156(15) 0.2078(12) 0.8035(13) 0.041(4) Uani 0.26 1 d D U P B -2
N1 N 0.6104(17) 0.1996(9) 0.8934(14) 0.046(4) Uani 0.26 1 d D U P B -2
C3 C 0.5516(7) 0.2486(11) 0.9450(7) 0.060(3) Uani 0.26 1 d D U P B -2
H3A H 0.577204 0.238424 1.000926 0.090 Uiso 0.26 1 calc R U P B -2
H3B H 0.485994 0.226866 0.934657 0.090 Uiso 0.26 1 calc R U P B -2
H3C H 0.552936 0.312709 0.933268 0.090 Uiso 0.26 1 calc R U P B -2
C4 C 0.6080(9) 0.0998(8) 0.8955(7) 0.060(3) Uani 0.26 1 d D U P B -2
H4A H 0.639446 0.075785 0.852402 0.089 Uiso 0.26 1 calc R U P B -2
H4B H 0.541822 0.079396 0.888783 0.089 Uiso 0.26 1 calc R U P B -2
H4C H 0.641044 0.078637 0.946699 0.089 Uiso 0.26 1 calc R U P B -2
H00M H 0.1681(17) 0.4958(17) 0.9728(15) 0.028(6) Uiso 1 1 d . . . . .
H00N H 0.1034(18) 0.5186(18) 1.0316(16) 0.034(7) Uiso 1 1 d . . . . .
H00G H 0.4382(18) -0.0032(18) 0.7317(15) 0.031(6) Uiso 1 1 d . . . . .
H00H H 0.4940(18) 0.0187(18) 0.6646(16) 0.035(7) 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
O001 H00Q 0.8500 . ?
O001 H00R 0.8500 . ?
O002 N00E 1.2518(19) . ?
O003 N00E 1.2540(19) . ?
O004 N00I 1.2439(19) . ?
O005 C017 1.245(2) . ?
O006 C016 1.244(2) . ?
O007 N00I 1.2565(19) . ?
N008 N00F 1.4087(19) . ?
N008 C00X 1.402(2) . ?
N008 C00Y 1.369(2) . ?
N009 C00U 1.327(2) . ?
N009 C010 1.360(2) . ?
N00A C00X 1.326(2) . ?
N00A C012 1.358(2) . ?
N00B N00O 1.4110(19) . ?
N00B C00T 1.373(2) . ?
N00B C00U 1.403(2) . ?
N00C C00X 1.325(2) . ?
N00C C014 1.360(2) . ?
N00D C012 1.348(2) . ?
N00D C014 1.346(2) . ?
N00E C00Z 1.375(2) . ?
N00F C00S 1.315(2) . ?
N00G H00I 0.8600 . ?
N00G H00J 0.8600 . ?
N00G C00T 1.320(2) . ?
N00H C00U 1.326(2) . ?
N00H C013 1.356(2) . ?
N00I C011 1.377(2) . ?
N00J H00A 0.8600 . ?
N00J H00B 0.8600 . ?
N00J C014 1.335(2) . ?
N00K C010 1.344(2) . ?
N00K C013 1.348(2) . ?
N00L H00C 0.8600 . ?
N00L H00D 0.8600 . ?
N00L C00Y 1.325(2) . ?
N00M H00K 0.8600 . ?
N00M H00L 0.8600 . ?
N00M C010 1.336(2) . ?
N00N H00E 0.8600 . ?
N00N H00F 0.8600 . ?
N00N C012 1.328(2) . ?
N00O C015 1.318(2) . ?
N00P C00S 1.349(2) . ?
N00P H00G 0.88(3) . ?
N00P H00H 0.86(3) . ?
N00Q C015 1.347(2) . ?
N00Q H00M 0.86(3) . ?
N00Q H00N 0.83(3) . ?
N00R H00O 0.8600 . ?
N00R H00P 0.8600 . ?
N00R C013 1.328(2) . ?
C00S C00Z 1.435(2) . ?
C00T C011 1.407(2) . ?
N00V C017 1.310(3) . ?
N00V C01A 1.456(3) . ?
N00V C01D 1.455(3) . ?
N00W C016 1.315(3) . ?
N00W C01B 1.453(3) . ?
N00W C01C 1.461(3) . ?
C00Y C00Z 1.405(2) . ?
C011 C015 1.434(2) . ?
C016 H016 0.9300 . ?
C017 H017 0.9300 . ?
C01A H01A 0.9600 . ?
C01A H01B 0.9600 . ?
C01A H01C 0.9600 . ?
C01B H01G 0.9600 . ?
C01B H01H 0.9600 . ?
C01B H01I 0.9600 . ?
C01C H01J 0.9600 . ?
C01C H01K 0.9600 . ?
C01C H01L 0.9600 . ?
C01D H01D 0.9600 . ?
C01D H01E 0.9600 . ?
C01D H01F 0.9600 . ?
C2 H2 0.9300 . ?
C2 O3 1.210(9) . ?
C2 N4 1.335(6) . ?
N4 C5 1.450(6) . ?
N4 C6 1.452(6) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C1 H1 0.9300 . ?
C1 O1 1.208(16) . ?
C1 N1 1.351(16) . ?
N1 C3 1.458(12) . ?
N1 C4 1.463(12) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?

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
H00Q O001 H00R 104.5 . . ?
C00X N008 N00F 119.92(13) . . ?
C00Y N008 N00F 112.32(13) . . ?
C00Y N008 C00X 127.57(14) . . ?
C00U N009 C010 112.08(15) . . ?
C00X N00A C012 113.97(14) . . ?
C00T N00B N00O 112.32(13) . . ?
C00T N00B C00U 127.72(14) . . ?
C00U N00B N00O 119.95(13) . . ?
C00X N00C C014 112.04(15) . . ?
C014 N00D C012 114.69(14) . . ?
O002 N00E O003 121.28(14) . . ?
O002 N00E C00Z 119.21(14) . . ?
O003 N00E C00Z 119.50(14) . . ?
C00S N00F N008 105.46(13) . . ?
H00I N00G H00J 120.0 . . ?
C00T N00G H00I 120.0 . . ?
C00T N00G H00J 120.0 . . ?
C00U N00H C013 114.17(14) . . ?
O004 N00I O007 121.47(14) . . ?
O004 N00I C011 119.20(14) . . ?
O007 N00I C011 119.32(14) . . ?
H00A N00J H00B 120.0 . . ?
C014 N00J H00A 120.0 . . ?
C014 N00J H00B 120.0 . . ?
C010 N00K C013 114.64(15) . . ?
H00C N00L H00D 120.0 . . ?
C00Y N00L H00C 120.0 . . ?
C00Y N00L H00D 120.0 . . ?
H00K N00M H00L 120.0 . . ?
C010 N00M H00K 120.0 . . ?
C010 N00M H00L 120.0 . . ?
H00E N00N H00F 120.0 . . ?
C012 N00N H00E 120.0 . . ?
C012 N00N H00F 120.0 . . ?
C015 N00O N00B 105.31(13) . . ?
C00S N00P H00G 117.6(16) . . ?
C00S N00P H00H 118.0(17) . . ?
H00G N00P H00H 117(2) . . ?
C015 N00Q H00M 119.9(16) . . ?
C015 N00Q H00N 119.1(18) . . ?
H00M N00Q H00N 120(2) . . ?
H00O N00R H00P 120.0 . . ?
C013 N00R H00O 120.0 . . ?
C013 N00R H00P 120.0 . . ?
N00F C00S N00P 121.99(16) . . ?
N00F C00S C00Z 110.71(15) . . ?
N00P C00S C00Z 127.22(16) . . ?
N00B C00T C011 104.70(14) . . ?
N00G C00T N00B 125.28(15) . . ?
N00G C00T C011 130.02(16) . . ?
N009 C00U N00B 116.89(15) . . ?
N00H C00U N009 128.53(16) . . ?
N00H C00U N00B 114.58(14) . . ?
C017 N00V C01A 121.41(19) . . ?
C017 N00V C01D 120.9(2) . . ?
C01D N00V C01A 117.7(2) . . ?
C016 N00W C01B 121.5(2) . . ?
C016 N00W C01C 121.2(2) . . ?
C01B N00W C01C 117.3(2) . . ?
N00A C00X N008 114.46(14) . . ?
N00C C00X N008 116.76(15) . . ?
N00C C00X N00A 128.78(15) . . ?
N008 C00Y C00Z 104.77(14) . . ?
N00L C00Y N008 125.42(15) . . ?
N00L C00Y C00Z 129.81(15) . . ?
N00E C00Z C00S 128.56(15) . . ?
N00E C00Z C00Y 124.70(15) . . ?
C00Y C00Z C00S 106.73(14) . . ?
N00K C010 N009 126.32(15) . . ?
N00M C010 N009 116.35(16) . . ?
N00M C010 N00K 117.32(15) . . ?
N00I C011 C00T 125.01(15) . . ?
N00I C011 C015 128.20(15) . . ?
C00T C011 C015 106.79(14) . . ?
N00D C012 N00A 124.26(16) . . ?
N00N C012 N00A 116.04(15) . . ?
N00N C012 N00D 119.69(15) . . ?
N00K C013 N00H 124.25(16) . . ?
N00R C013 N00H 116.36(15) . . ?
N00R C013 N00K 119.39(16) . . ?
N00D C014 N00C 126.24(15) . . ?
N00J C014 N00C 116.42(16) . . ?
N00J C014 N00D 117.33(15) . . ?
N00O C015 N00Q 122.00(16) . . ?
N00O C015 C011 110.87(15) . . ?
N00Q C015 C011 127.12(16) . . ?
O006 C016 N00W 125.89(19) . . ?
O006 C016 H016 117.1 . . ?
N00W C016 H016 117.1 . . ?
O005 C017 N00V 125.98(19) . . ?
O005 C017 H017 117.0 . . ?
N00V C017 H017 117.0 . . ?
N00V C01A H01A 109.5 . . ?
N00V C01A H01B 109.5 . . ?
N00V C01A H01C 109.5 . . ?
H01A C01A H01B 109.5 . . ?
H01A C01A H01C 109.5 . . ?
H01B C01A H01C 109.5 . . ?
N00W C01B H01G 109.5 . . ?
N00W C01B H01H 109.5 . . ?
N00W C01B H01I 109.5 . . ?
H01G C01B H01H 109.5 . . ?
H01G C01B H01I 109.5 . . ?
H01H C01B H01I 109.5 . . ?
N00W C01C H01J 109.5 . . ?
N00W C01C H01K 109.5 . . ?
N00W C01C H01L 109.5 . . ?
H01J C01C H01K 109.5 . . ?
H01J C01C H01L 109.5 . . ?
H01K C01C H01L 109.5 . . ?
N00V C01D H01D 109.5 . . ?
N00V C01D H01E 109.5 . . ?
N00V C01D H01F 109.5 . . ?
H01D C01D H01E 109.5 . . ?
H01D C01D H01F 109.5 . . ?
H01E C01D H01F 109.5 . . ?
O3 C2 H2 116.5 . . ?
O3 C2 N4 127.1(6) . . ?
N4 C2 H2 116.5 . . ?
C2 N4 C5 122.7(5) . . ?
C2 N4 C6 119.7(5) . . ?
C5 N4 C6 117.6(5) . . ?
N4 C5 H5A 109.5 . . ?
N4 C5 H5B 109.5 . . ?
N4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N4 C6 H6A 109.5 . . ?
N4 C6 H6B 109.5 . . ?
N4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O1 C1 H1 118.7 . . ?
O1 C1 N1 122.5(15) . . ?
N1 C1 H1 118.7 . . ?
C1 N1 C3 120.5(12) . . ?
C1 N1 C4 122.1(12) . . ?
C3 N1 C4 117.4(14) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 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
O002 N00E C00Z C00S -179.56(17) . . . . ?
O002 N00E C00Z C00Y 1.6(3) . . . . ?
O003 N00E C00Z C00S 1.8(3) . . . . ?
O003 N00E C00Z C00Y -177.00(17) . . . . ?
O004 N00I C011 C00T -0.9(3) . . . . ?
O004 N00I C011 C015 178.55(18) . . . . ?
O007 N00I C011 C00T 179.18(17) . . . . ?
O007 N00I C011 C015 -1.3(3) . . . . ?
N008 N00F C00S N00P 177.46(17) . . . . ?
N008 N00F C00S C00Z 0.3(2) . . . . ?
N008 C00Y C00Z N00E 179.18(16) . . . . ?
N008 C00Y C00Z C00S 0.13(19) . . . . ?
N00B N00O C015 N00Q -178.98(17) . . . . ?
N00B N00O C015 C011 -0.3(2) . . . . ?
N00B C00T C011 N00I 178.47(17) . . . . ?
N00B C00T C011 C015 -1.1(2) . . . . ?
N00F N008 C00X N00A -177.66(15) . . . . ?
N00F N008 C00X N00C 2.9(2) . . . . ?
N00F N008 C00Y N00L -179.78(17) . . . . ?
N00F N008 C00Y C00Z 0.06(19) . . . . ?
N00F C00S C00Z N00E -179.30(17) . . . . ?
N00F C00S C00Z C00Y -0.3(2) . . . . ?
N00G C00T C011 N00I -2.1(3) . . . . ?
N00G C00T C011 C015 178.36(19) . . . . ?
N00I C011 C015 N00O -178.63(18) . . . . ?
N00I C011 C015 N00Q -0.1(3) . . . . ?
N00L C00Y C00Z N00E -1.0(3) . . . . ?
N00L C00Y C00Z C00S 179.96(18) . . . . ?
N00O N00B C00T N00G -178.53(17) . . . . ?
N00O N00B C00T C011 1.0(2) . . . . ?
N00O N00B C00U N009 -0.1(2) . . . . ?
N00O N00B C00U N00H -179.49(15) . . . . ?
N00P C00S C00Z N00E 3.8(3) . . . . ?
N00P C00S C00Z C00Y -177.25(18) . . . . ?
C00T N00B N00O C015 -0.4(2) . . . . ?
C00T N00B C00U N009 -179.06(16) . . . . ?
C00T N00B C00U N00H 1.5(3) . . . . ?
C00T C011 C015 N00O 0.9(2) . . . . ?
C00T C011 C015 N00Q 179.50(19) . . . . ?
C00U N009 C010 N00K 0.8(3) . . . . ?
C00U N009 C010 N00M 179.83(16) . . . . ?
C00U N00B N00O C015 -179.57(15) . . . . ?
C00U N00B C00T N00G 0.5(3) . . . . ?
C00U N00B C00T C011 -179.95(16) . . . . ?
C00U N00H C013 N00K -1.0(3) . . . . ?
C00U N00H C013 N00R 179.84(17) . . . . ?
C00X N008 N00F C00S 175.12(15) . . . . ?
C00X N008 C00Y N00L 5.3(3) . . . . ?
C00X N008 C00Y C00Z -174.86(16) . . . . ?
C00X N00A C012 N00D -0.1(3) . . . . ?
C00X N00A C012 N00N 179.83(17) . . . . ?
C00X N00C C014 N00D -1.6(3) . . . . ?
C00X N00C C014 N00J 179.25(16) . . . . ?
C00Y N008 N00F C00S -0.2(2) . . . . ?
C00Y N008 C00X N00A -3.1(3) . . . . ?
C00Y N008 C00X N00C 177.49(16) . . . . ?
C010 N009 C00U N00B -179.71(15) . . . . ?
C010 N009 C00U N00H -0.4(3) . . . . ?
C010 N00K C013 N00H 1.4(3) . . . . ?
C010 N00K C013 N00R -179.52(17) . . . . ?
C012 N00A C00X N008 179.83(15) . . . . ?
C012 N00A C00X N00C -0.8(3) . . . . ?
C012 N00D C014 N00C 0.9(3) . . . . ?
C012 N00D C014 N00J -179.95(16) . . . . ?
C013 N00H C00U N009 0.5(3) . . . . ?
C013 N00H C00U N00B 179.85(15) . . . . ?
C013 N00K C010 N009 -1.2(3) . . . . ?
C013 N00K C010 N00M 179.71(16) . . . . ?
C014 N00C C00X N008 -179.09(15) . . . . ?
C014 N00C C00X N00A 1.6(3) . . . . ?
C014 N00D C012 N00A 0.0(3) . . . . ?
C014 N00D C012 N00N -179.88(17) . . . . ?
C01A N00V C017 O005 -178.8(2) . . . . ?
C01B N00W C016 O006 0.9(3) . . . . ?
C01C N00W C016 O006 -176.9(2) . . . . ?
C01D N00V C017 O005 1.2(4) . . . . ?
O3 C2 N4 C5 177.9(8) . . . . ?
O3 C2 N4 C6 1.1(12) . . . . ?
O1 C1 N1 C3 179(2) . . . . ?
O1 C1 N1 C4 -1(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
_database_code_depnum_ccdc_archive 'CCDC 2370244'
loop_
_audit_author_name
_audit_author_address
'Xiue Jiang'
;Northwestern Polytechnical University
China
;
_audit_update_record             
;
2025-05-28 deposited with the CCDC.	2025-06-06 downloaded from the CCDC.
;
_audit_creation_date             2024-01-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C8 H8 N10 O6, H2 O'
_chemical_formula_sum            'C8 H10 N10 O7'
_chemical_formula_weight         358.26
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   5.16920(10)
_cell_length_b                   19.0438(4)
_cell_length_c                   13.7975(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.071(2)
_cell_angle_gamma                90
_cell_volume                     1350.62(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5168
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      75.5020
_cell_measurement_theta_min      4.6400
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.101a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_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    1.762
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12835
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.543
_diffrn_reflns_theta_min         3.971
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2181
_reflns_number_total             2726
_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       'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.101a 64-bit (release 13-12-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.101a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         2726
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.033
_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)+(0.0660P)²+0.2930P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1206
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O00C(H00I,H00J)
2.b X=CH2 refined with riding coordinates:
 N008(H00A,H00B), N00E(H00C,H00D), N00(H00E,H00F), N00H(H00G,H00H)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.6746(3) 0.68400(8) 0.14680(11) 0.0518(4) Uani 1 1 d . . . . .
N002 N 0.5999(3) 0.59261(8) 0.32519(10) 0.0329(3) Uani 1 1 d . . . . .
O003 O 1.3270(3) 0.44459(9) 0.04690(11) 0.0560(4) Uani 1 1 d . . . . .
N004 N 0.7002(3) 0.48521(8) 0.26605(10) 0.0344(3) Uani 1 1 d . . . . .
O005 O 0.1075(3) 0.68602(8) 0.53629(12) 0.0574(4) Uani 1 1 d . . . . .
O006 O 1.0997(3) 0.35876(8) 0.09353(13) 0.0605(4) Uani 1 1 d . . . . .
N007 N 0.6605(3) 0.66400(8) 0.34242(11) 0.0391(4) Uani 1 1 d . . . . .
N008 N 0.3217(3) 0.50417(8) 0.38225(11) 0.0392(4) Uani 1 1 d . . . . .
H00A H 0.384362 0.472234 0.347346 0.047 Uiso 1 1 calc R . . . .
H00B H 0.201980 0.493752 0.418583 0.047 Uiso 1 1 calc R . . . .
O009 O 0.0294(3) 0.57562(8) 0.50767(12) 0.0576(4) Uani 1 1 d . . . . .
N00A N 1.1548(3) 0.42192(9) 0.09537(11) 0.0424(4) Uani 1 1 d . . . . .
N00B N 0.8868(3) 0.65937(9) 0.17774(12) 0.0424(4) Uani 1 1 d . . . . .
O00C O 0.3373(4) 0.34261(9) 0.33867(15) 0.0668(5) Uani 1 1 d . . . . .
H00I H 0.213573 0.352637 0.372261 0.100 Uiso 1 1 d G . . . .
H00J H 0.332559 0.299069 0.325070 0.100 Uiso 1 1 d G . . . .
N00D N 0.1504(3) 0.63058(9) 0.49390(11) 0.0411(4) Uani 1 1 d . . . . .
N00E N 1.2413(3) 0.57222(10) 0.09842(12) 0.0443(4) Uani 1 1 d . . . . .
H00C H 1.257648 0.617152 0.097457 0.053 Uiso 1 1 calc R . . . .
H00D H 1.340195 0.546246 0.067092 0.053 Uiso 1 1 calc R . . . .
O00F O 1.0886(3) 0.69348(9) 0.18706(17) 0.0744(6) Uani 1 1 d . . . . .
N00 N 0.7591(4) 0.37515(9) 0.21581(13) 0.0504(4) Uani 1 1 d . . . . .
H00E H 0.645678 0.362850 0.253877 0.061 Uiso 1 1 calc R . . . .
H00F H 0.829740 0.344004 0.181946 0.061 Uiso 1 1 calc R . . . .
N00H N 0.4907(4) 0.75177(9) 0.43555(13) 0.0512(4) Uani 1 1 d . . . . .
H00G H 0.594214 0.782815 0.415966 0.061 Uiso 1 1 calc R . . . .
H00H H 0.381410 0.763280 0.475673 0.061 Uiso 1 1 calc R . . . .
C00I C 0.7326(3) 0.55352(9) 0.26137(11) 0.0307(3) Uani 1 1 d . . . . .
C00J C 1.0621(3) 0.54276(10) 0.14861(11) 0.0340(4) Uani 1 1 d . . . . .
C00K C 0.8994(3) 0.58514(9) 0.20013(12) 0.0337(4) Uani 1 1 d . . . . .
C00L C 0.4093(3) 0.56905(9) 0.38005(12) 0.0321(4) Uani 1 1 d . . . . .
C00M C 0.3367(3) 0.62885(9) 0.42908(12) 0.0352(4) Uani 1 1 d . . . . .
C00N C 0.8247(3) 0.44180(10) 0.20937(12) 0.0352(4) Uani 1 1 d . . . . .
C00O C 1.0176(3) 0.46866(10) 0.15110(12) 0.0349(4) Uani 1 1 d . . . . .
C00P C 0.4996(4) 0.68506(9) 0.40333(13) 0.0369(4) 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
O001 N00B 1.228(2) . ?
N002 N007 1.410(2) . ?
N002 C00I 1.389(2) . ?
N002 C00L 1.379(2) . ?
O003 N00A 1.246(2) . ?
N004 C00I 1.314(2) . ?
N004 C00N 1.347(2) . ?
O005 N00D 1.238(2) . ?
O006 N00A 1.236(2) . ?
N007 C00P 1.306(2) . ?
N008 H00A 0.8600 . ?
N008 H00B 0.8600 . ?
N008 C00L 1.317(2) . ?
O009 N00D 1.244(2) . ?
N00A C00O 1.415(2) . ?
N00B O00F 1.224(2) . ?
N00B C00K 1.447(2) . ?
O00C H00I 0.8503 . ?
O00C H00J 0.8499 . ?
N00D C00M 1.382(2) . ?
N00E H00C 0.8600 . ?
N00E H00D 0.8600 . ?
N00E C00J 1.337(2) . ?
N00 H00E 0.8600 . ?
N00 H00F 0.8600 . ?
N00 C00N 1.319(2) . ?
N00H H00G 0.8600 . ?
N00H H00H 0.8600 . ?
N00H C00P 1.348(2) . ?
C00I C00K 1.405(2) . ?
C00J C00K 1.411(2) . ?
C00J C00O 1.431(3) . ?
C00L C00M 1.396(3) . ?
C00M C00P 1.430(2) . ?
C00N C00O 1.439(2) . ?

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
C00I N002 N007 120.53(13) . . ?
C00L N002 N007 112.34(13) . . ?
C00L N002 C00I 127.09(15) . . ?
C00I N004 C00N 120.52(15) . . ?
C00P N007 N002 105.02(13) . . ?
H00A N008 H00B 120.0 . . ?
C00L N008 H00A 120.0 . . ?
C00L N008 H00B 120.0 . . ?
O003 N00A C00O 120.09(18) . . ?
O006 N00A O003 120.15(16) . . ?
O006 N00A C00O 119.74(16) . . ?
O001 N00B C00K 117.76(15) . . ?
O00F N00B O001 123.65(18) . . ?
O00F N00B C00K 118.54(16) . . ?
H00I O00C H00J 109.5 . . ?
O005 N00D O009 121.82(16) . . ?
O005 N00D C00M 119.85(16) . . ?
O009 N00D C00M 118.32(16) . . ?
H00C N00E H00D 120.0 . . ?
C00J N00E H00C 120.0 . . ?
C00J N00E H00D 120.0 . . ?
H00E N00 H00F 120.0 . . ?
C00N N00 H00E 120.0 . . ?
C00N N00 H00F 120.0 . . ?
H00G N00H H00H 120.0 . . ?
C00P N00H H00G 120.0 . . ?
C00P N00H H00H 120.0 . . ?
N002 C00I C00K 121.83(16) . . ?
N004 C00I N002 115.20(14) . . ?
N004 C00I C00K 122.90(16) . . ?
N00E C00J C00K 120.23(18) . . ?
N00E C00J C00O 123.24(16) . . ?
C00K C00J C00O 116.50(15) . . ?
C00I C00K N00B 122.05(15) . . ?
C00I C00K C00J 119.62(16) . . ?
C00J C00K N00B 117.84(15) . . ?
N002 C00L C00M 104.16(15) . . ?
N008 C00L N002 125.78(16) . . ?
N008 C00L C00M 130.05(16) . . ?
N00D C00M C00L 125.05(16) . . ?
N00D C00M C00P 127.72(16) . . ?
C00L C00M C00P 107.15(15) . . ?
N004 C00N C00O 120.51(17) . . ?
N00 C00N N004 114.16(16) . . ?
N00 C00N C00O 125.29(17) . . ?
N00A C00O C00J 121.10(16) . . ?
N00A C00O C00N 119.77(17) . . ?
C00J C00O C00N 119.11(15) . . ?
N007 C00P N00H 123.20(17) . . ?
N007 C00P C00M 111.21(16) . . ?
N00H C00P C00M 125.58(17) . . ?

_shelx_SHELXL_version_number     2017/1
_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_jxe_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2370245'
loop_
_audit_author_name
_audit_author_address
'Xiue Jiang'
;Northwestern Polytechnical University
China
;
_audit_update_record             
;
2025-05-28 deposited with the CCDC.	2025-06-06 downloaded from the CCDC.
;
_audit_creation_date             2025-05-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(Cl O4), C5 H10 N10'
_chemical_formula_sum            'C5 H10 Cl2 N10 O8'
_chemical_formula_weight         409.13
_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'
Cl Cl 0.1484 0.1585 '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                   8.2784(7)
_cell_length_b                   9.1672(7)
_cell_length_c                   9.3028(7)
_cell_angle_alpha                92.785(3)
_cell_angle_beta                 90.887(3)
_cell_angle_gamma                103.678(3)
_cell_volume                     684.89(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2212
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.548
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1315 before and 0.0707 after correction.
The Ratio of minimum to maximum transmission is 0.8014.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       blok
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.1129
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8963
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.600
_diffrn_reflns_theta_min         2.193
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_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                2103
_reflns_number_total             3410
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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         0.412
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     234
_refine_ls_number_reflns         3410
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1229
_refine_ls_R_factor_gt           0.0619
_refine_ls_restrained_S_all      1.030
_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)+(0.0396P)²+0.9181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1453
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All N(H,H) groups
2. Restrained distances
 O003-O003_$1
 3 with sigma of 0.05
3.a Aromatic/amide H refined with riding coordinates:
 N00B(H00B), N00G(H00G)
3.b X=CH2 refined with riding coordinates:
 N00E(H00A,H00C), N00H(H00D,H00E), N00I(H00F,H00H)
;
_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
Cl01 Cl 0.38885(11) 1.00118(10) 0.27988(11) 0.0234(2) Uani 1 1 d . . . . .
Cl02 Cl 0.75819(11) 0.70017(11) 1.00941(11) 0.0230(2) Uani 1 1 d . . . . .
O003 O 0.4242(3) 1.0138(3) 0.1298(3) 0.0304(7) Uani 1 1 d D . . . .
N004 N -0.0135(4) 0.1636(3) 0.3888(3) 0.0192(7) Uani 1 1 d . . . . .
O005 O 0.4654(3) 0.8890(3) 0.3356(3) 0.0332(7) Uani 1 1 d . . . . .
N006 N 0.2140(4) 0.3826(3) 0.5290(3) 0.0196(7) Uani 1 1 d . . . . .
N007 N -0.0728(4) 0.3421(3) 0.2281(3) 0.0203(7) Uani 1 1 d . . . . .
O008 O 0.6349(3) 0.7315(4) 1.1073(3) 0.0358(8) Uani 1 1 d . . . . .
N009 N 0.1242(4) 0.4128(3) 0.4089(3) 0.0190(7) Uani 1 1 d . . . . .
O00A O 0.2128(3) 0.9545(3) 0.2972(4) 0.0371(8) Uani 1 1 d . . . . .
N00B N -0.2027(4) 0.0871(3) 0.1922(4) 0.0211(7) Uani 1 1 d . . . . .
H00B H -0.267108 0.013695 0.138693 0.025 Uiso 1 1 calc R U . . .
O00C O 0.8305(4) 0.5878(3) 1.0686(3) 0.0379(8) Uani 1 1 d . . . . .
O00D O 0.4550(4) 1.1426(3) 0.3544(3) 0.0396(8) Uani 1 1 d . . . . .
N00E N -0.1575(4) -0.0831(3) 0.3525(4) 0.0235(8) Uani 1 1 d . . . . .
H00A H -0.107590 -0.105500 0.429791 0.028 Uiso 1 1 calc R U . . .
H00C H -0.229830 -0.153859 0.302469 0.028 Uiso 1 1 calc R U . . .
O00F O 0.8840(4) 0.8341(3) 0.9968(4) 0.0423(9) Uani 1 1 d . . . . .
N00G N 0.2955(4) 0.6225(4) 0.4738(3) 0.0197(7) Uani 1 1 d . . . . .
H00G H 0.350845 0.717318 0.479890 0.024 Uiso 1 1 calc R U . . .
N00H N -0.2713(4) 0.2625(4) 0.0477(4) 0.0262(8) Uani 1 1 d . . . . .
H00D H -0.259466 0.356174 0.024216 0.031 Uiso 1 1 calc R U . . .
H00E H -0.342969 0.189655 -0.000611 0.031 Uiso 1 1 calc R U . . .
N00I N 0.1194(4) 0.6268(4) 0.2728(4) 0.0224(7) Uani 1 1 d . . . . .
H00F H 0.160473 0.723451 0.263417 0.027 Uiso 1 1 calc R U . . .
H00H H 0.040403 0.576082 0.212834 0.027 Uiso 1 1 calc R U . . .
O00J O 0.6825(4) 0.6443(4) 0.8733(3) 0.0418(8) Uani 1 1 d . . . . .
N00K N 0.4297(4) 0.5376(5) 0.6707(4) 0.0265(8) Uani 1 1 d . . . . .
C00L C -0.1243(4) 0.0550(4) 0.3123(4) 0.0200(8) Uani 1 1 d . . . . .
C00M C 0.1754(4) 0.5589(4) 0.3750(4) 0.0197(8) Uani 1 1 d . . . . .
C00N C 0.0052(4) 0.2982(4) 0.3361(4) 0.0172(8) Uani 1 1 d . . . . .
C00O C -0.1822(4) 0.2313(4) 0.1543(4) 0.0200(8) Uani 1 1 d . . . . .
C00P C 0.3160(4) 0.5124(4) 0.5639(4) 0.0204(8) Uani 1 1 d . . . . .
H00I H 0.422(6) 0.477(6) 0.739(5) 0.045(15) Uiso 1 1 d . . . . .
H00J H 0.485(5) 0.625(5) 0.697(5) 0.033(14) 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
Cl01 O003 1.436(3) . ?
Cl01 O005 1.441(3) . ?
Cl01 O00A 1.433(3) . ?
Cl01 O00D 1.424(3) . ?
Cl02 O008 1.447(3) . ?
Cl02 O00C 1.435(3) . ?
Cl02 O00F 1.421(3) . ?
Cl02 O00J 1.421(3) . ?
N004 C00L 1.348(5) . ?
N004 C00N 1.326(5) . ?
N006 N009 1.406(4) . ?
N006 C00P 1.309(5) . ?
N007 C00N 1.315(5) . ?
N007 C00O 1.342(5) . ?
N009 C00M 1.361(5) . ?
N009 C00N 1.398(5) . ?
N00B H00B 0.8800 . ?
N00B C00L 1.362(5) . ?
N00B C00O 1.357(5) . ?
N00E H00A 0.8800 . ?
N00E H00C 0.8800 . ?
N00E C00L 1.305(5) . ?
N00G H00G 0.8800 . ?
N00G C00M 1.348(5) . ?
N00G C00P 1.382(5) . ?
N00H H00D 0.8800 . ?
N00H H00E 0.8800 . ?
N00H C00O 1.309(5) . ?
N00I H00F 0.8800 . ?
N00I H00H 0.8800 . ?
N00I C00M 1.299(5) . ?
N00K C00P 1.331(5) . ?
N00K H00I 0.86(5) . ?
N00K H00J 0.84(5) . ?

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
O003 Cl01 O005 108.75(18) . . ?
O00A Cl01 O003 109.71(19) . . ?
O00A Cl01 O005 108.68(18) . . ?
O00D Cl01 O003 109.12(18) . . ?
O00D Cl01 O005 109.86(19) . . ?
O00D Cl01 O00A 110.70(19) . . ?
O00C Cl02 O008 108.41(19) . . ?
O00F Cl02 O008 108.77(19) . . ?
O00F Cl02 O00C 109.27(19) . . ?
O00F Cl02 O00J 111.3(2) . . ?
O00J Cl02 O008 110.26(19) . . ?
O00J Cl02 O00C 108.8(2) . . ?
C00N N004 C00L 113.2(3) . . ?
C00P N006 N009 103.5(3) . . ?
C00N N007 C00O 114.8(3) . . ?
C00M N009 N006 111.3(3) . . ?
C00M N009 C00N 127.8(3) . . ?
C00N N009 N006 120.8(3) . . ?
C00L N00B H00B 119.7 . . ?
C00O N00B H00B 119.7 . . ?
C00O N00B C00L 120.6(3) . . ?
H00A N00E H00C 120.0 . . ?
C00L N00E H00A 120.0 . . ?
C00L N00E H00C 120.0 . . ?
C00M N00G H00G 126.1 . . ?
C00M N00G C00P 107.8(3) . . ?
C00P N00G H00G 126.1 . . ?
H00D N00H H00E 120.0 . . ?
C00O N00H H00D 120.0 . . ?
C00O N00H H00E 120.0 . . ?
H00F N00I H00H 120.0 . . ?
C00M N00I H00F 120.0 . . ?
C00M N00I H00H 120.0 . . ?
C00P N00K H00I 121(3) . . ?
C00P N00K H00J 122(3) . . ?
H00I N00K H00J 112(4) . . ?
N004 C00L N00B 120.8(3) . . ?
N00E C00L N004 120.1(4) . . ?
N00E C00L N00B 119.0(3) . . ?
N00G C00M N009 105.4(3) . . ?
N00I C00M N009 128.4(4) . . ?
N00I C00M N00G 126.2(3) . . ?
N004 C00N N009 114.9(3) . . ?
N007 C00N N004 130.4(4) . . ?
N007 C00N N009 114.7(3) . . ?
N007 C00O N00B 119.9(3) . . ?
N00H C00O N007 120.1(3) . . ?
N00H C00O N00B 120.0(4) . . ?
N006 C00P N00G 112.0(3) . . ?
N006 C00P N00K 125.1(4) . . ?
N00K C00P N00G 122.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N006 N009 C00M N00G -0.8(4) . . . . ?
N006 N009 C00M N00I -178.9(4) . . . . ?
N006 N009 C00N N004 -0.3(5) . . . . ?
N006 N009 C00N N007 178.3(3) . . . . ?
N009 N006 C00P N00G 0.4(4) . . . . ?
N009 N006 C00P N00K -178.2(4) . . . . ?
C00L N004 C00N N007 4.3(6) . . . . ?
C00L N004 C00N N009 -177.4(3) . . . . ?
C00L N00B C00O N007 5.9(5) . . . . ?
C00L N00B C00O N00H -172.9(3) . . . . ?
C00M N009 C00N N004 176.4(3) . . . . ?
C00M N009 C00N N007 -5.0(5) . . . . ?
C00M N00G C00P N006 -0.9(4) . . . . ?
C00M N00G C00P N00K 177.7(4) . . . . ?
C00N N004 C00L N00B 1.2(5) . . . . ?
C00N N004 C00L N00E -179.0(3) . . . . ?
C00N N007 C00O N00B -1.1(5) . . . . ?
C00N N007 C00O N00H 177.7(3) . . . . ?
C00N N009 C00M N00G -177.8(3) . . . . ?
C00N N009 C00M N00I 4.1(6) . . . . ?
C00O N007 C00N N004 -4.3(6) . . . . ?
C00O N007 C00N N009 177.4(3) . . . . ?
C00O N00B C00L N004 -6.0(5) . . . . ?
C00O N00B C00L N00E 174.2(3) . . . . ?
C00P N006 N009 C00M 0.3(4) . . . . ?
C00P N006 N009 C00N 177.5(3) . . . . ?
C00P N00G C00M N009 1.0(4) . . . . ?
C00P N00G C00M N00I 179.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
