# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_3no2
_database_code_depnum_ccdc_archive 'CCDC 2336247'
loop_
_audit_author_name
_audit_author_address
yxzeight
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2024-02-29 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)

;
_audit_creation_date             2024-02-26
_chemical_formula_sum            'C4 H2 N12 O8'
_chemical_formula_weight         346.180
_refine_ls_R_factor_all          0.106
_cell_length_a                   9.9607(4)
_cell_length_b                   13.8634(6)
_cell_length_c                   8.7688(4)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.094(3)
_cell_angle_gamma                90.000
_cell_volume                     1210.9(1)
_cell_formula_units_Z            4
_symmetry_cell_setting           monoclinic
_symmetry_int_tables_number      14
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  -P_2ybc

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
N ? ?
C ? ?
H ? ?
O ? ?


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.0115(5) 0.5840(3) 0.6624(6) 1.000 4 e ? d Uani 0.0539(12) ? ?
C1 C 0.0413(5) 0.5138(4) 0.5644(7) 1.000 4 e ? d Uani 0.0521(14) ? ?
N2 N 0.1130(5) 0.5803(4) 0.7562(6) 1.000 4 e ? d Uani 0.0601(14) ? ?
C2 C 0.1334(6) 0.6423(4) 0.8824(7) 1.000 4 e ? d Uani 0.0671(17) ? ?
H2A H 0.1987 0.6142 0.9569 0.649(4) 4 e ? calc Uiso 0.08100 A 1
H2B H 0.2266 0.6359 0.9237 0.351(4) 4 e ? calc Uiso 0.08100 A 2
N3 N 0.2071(6) 0.5133(4) 0.7206(7) 1.000 4 e ? d Uani 0.0741(17) ? ?
N4 N 0.1611(5) 0.4729(4) 0.5989(6) 1.000 4 e ? d Uani 0.0651(14) ? ?
O1 O 0.2352(11) 0.7437(9) 0.7056(15) 0.649(4) 4 e ? d Uani 0.126(3) A 1
O2 O 0.1883(10) 0.8134(5) 0.9093(13) 0.649(4) 4 e ? d Uani 0.112(3) A 1
O3 O -0.0634(11) 0.7314(8) 0.941(3) 0.649(4) 4 e ? d Uani 0.224(11) A 1
O4 O -0.0135(18) 0.6039(8) 1.0590(19) 0.649(4) 4 e ? d Uani 0.188(6) A 1
N5 N 0.1809(13) 0.7471(7) 0.8243(14) 0.649(4) 4 e ? d Uani 0.086(3) A 1
N6 N 0.0019(11) 0.6640(7) 0.9561(12) 0.649(4) 4 e ? d Uani 0.096(3) A 1
O1A O 0.167(2) 0.7751(9) 0.749(2) 0.351(4) 4 e ? d Uani 0.088(4) A 2
O2A O 0.0055(18) 0.7781(11) 0.902(2) 0.351(4) 4 e ? d Uani 0.101(4) A 2
O3A O 0.024(3) 0.6634(17) 1.103(3) 0.351(4) 4 e ? d Uani 0.195(8) A 2
O4A O -0.0634(17) 0.5411(17) 0.970(3) 0.351(4) 4 e ? d Uani 0.199(12) A 2
N5A N 0.1020(19) 0.7412(10) 0.848(2) 0.351(4) 4 e ? d Uani 0.089(3) A 2
N6A N 0.024(2) 0.6022(14) 1.0015(19) 0.351(4) 4 e ? d Uani 0.084(4) A 2
C3 C 0.5401(5) 0.5138(4) 0.9352(7) 1.000 4 e ? d Uani 0.0512(13) ? ?
C4 C 0.6335(7) 0.6473(5) 0.6221(7) 1.000 4 e ? d Uani 0.0730(19) ? ?
H4A H 0.6993 0.6209 0.5468 0.649(4) 4 e ? calc Uiso 0.08800 A 1
H4B H 0.7204 0.6294 0.5725 0.351(4) 4 e ? calc Uiso 0.08800 A 2
N7 N 0.5078(5) 0.5824(3) 0.8417(6) 1.000 4 e ? d Uani 0.0596(14) ? ?
N8 N 0.6166(5) 0.5812(4) 0.7462(5) 1.000 4 e ? d Uani 0.0581(13) ? ?
N9 N 0.7050(5) 0.5146(4) 0.7781(6) 1.000 4 e ? d Uani 0.0602(14) ? ?
N10 N 0.6598(5) 0.4710(3) 0.9014(6) 1.000 4 e ? d Uani 0.0617(14) ? ?
O5 O 0.6998(11) 0.8092(6) 0.5945(12) 0.649(4) 4 e ? d Uani 0.108(3) A 1
O6 O 0.7157(13) 0.7432(11) 0.8222(15) 0.649(4) 4 e ? d Uani 0.144(4) A 1
O7 O 0.4886(13) 0.5940(8) 0.4715(15) 0.649(4) 4 e ? d Uani 0.115(3) A 1
O8 O 0.4439(9) 0.7418(8) 0.5924(19) 0.649(4) 4 e ? d Uani 0.134(4) A 1
N11 N 0.6861(11) 0.7470(7) 0.6893(13) 0.649(4) 4 e ? d Uani 0.083(3) A 1
N12 N 0.5009(10) 0.6737(7) 0.5417(14) 0.649(4) 4 e ? d Uani 0.099(3) A 1
O5A O 0.541(2) 0.7716(16) 0.599(3) 0.351(4) 4 e ? d Uani 0.128(5) A 2
O6A O 0.621(2) 0.7825(13) 0.795(2) 0.351(4) 4 e ? d Uani 0.121(4) A 2
O7A O 0.4095(9) 0.5920(9) 0.5222(11) 0.351(4) 4 e ? d Uani 0.071(3) A 2
O8A O 0.5340(14) 0.6078(11) 0.3678(13) 0.351(4) 4 e ? d Uani 0.076(3) A 2
N11A N 0.647(3) 0.7536(12) 0.666(2) 0.351(4) 4 e ? d Uani 0.095(4) A 2
N12A N 0.5224(15) 0.6297(19) 0.4997(16) 0.351(4) 4 e ? d Uani 0.096(4) A 2



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C1 . . 1.332(7) no
N1 N2 . . 1.303(7) no
C1 C1 . 3_566 1.449(12) no
C1 N4 . . 1.355(7) no
N2 C2 . . 1.416(8) no
N2 N3 . . 1.356(7) no
C2 H2A . . 1.0000 no
C2 H2B . . 1.0000 no
C2 N5 . . 1.612(10) no
C2 N6 . . 1.492(10) no
C2 N5A . . 1.438(12) no
C2 N6A . . 1.607(13) no
N3 N4 . . 1.289(8) no
O1 N5 . . 1.175(12) no
O2 N5 . . 1.185(11) no
O3 N6 . . 1.146(11) no
O4 N6 . . 1.238(12) no
O1A N5A . . 1.182(13) no
O2A N5A . . 1.189(13) no
O3A N6A . . 1.228(13) no
O4A O4A . 3_567 1.78(4) no
O4A N6A . . 1.247(11) no
C3 C3 . 3_667 1.443(11) no
C3 N7 . . 1.295(8) no
C3 N10 . . 1.365(7) no
C4 H4A . . 1.0000 no
C4 H4B . . 1.0000 no
C4 N8 . . 1.432(7) no
C4 N11 . . 1.591(11) no
C4 N12 . . 1.541(11) no
C4 N11A . . 1.530(15) no
C4 N12A . . 1.560(13) no
N7 N8 . . 1.370(6) no
N8 N9 . . 1.306(6) no
N9 N10 . . 1.319(7) no
O5 N11 . . 1.205(11) no
O6 N11 . . 1.203(11) no
O7 N12 . . 1.271(11) no
O8 N12 . . 1.187(10) no
O5A N11A . . 1.231(15) no
O6A N11A . . 1.223(14) no
O7A N12A . . 1.256(13) no
O8A N12A . . 1.202(13) no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 N1 C1 . . . 101.8(4) no
N1 C1 C1 . . 3_566 124.7(6) no
N1 C1 N4 . . . 111.1(6) no
N4 C1 C1 . . 3_566 124.2(7) no
N1 N2 C2 . . . 125.4(5) no
N1 N2 N3 . . . 114.7(5) no
N3 N2 C2 . . . 119.8(6) no
N2 C2 H2A . . . 111.50 no
N2 C2 H2B . . . 111.20 no
N2 C2 N5 . . . 110.0(6) no
N2 C2 N6 . . . 109.6(6) no
N2 C2 N5A . . . 112.5(9) no
N2 C2 N6A . . . 101.7(7) no
N5 C2 H2A . . . 111.50 no
N6 C2 H2A . . . 111.50 no
N6 C2 N5 . . . 102.3(7) no
N5A C2 H2B . . . 111.20 no
N5A C2 N6A . . . 108.7(10) no
N6A C2 H2B . . . 111.20 no
N4 N3 N2 . . . 104.1(6) no
N3 N4 C1 . . . 108.3(6) no
O1 N5 C2 . . . 112.3(9) no
O1 N5 O2 . . . 124.1(12) no
O2 N5 C2 . . . 121.2(10) no
O3 N6 C2 . . . 127.8(11) no
O3 N6 O4 . . . 124.2(14) no
O4 N6 C2 . . . 106.9(10) no
O1A N5A C2 . . . 114.6(11) no
O1A N5A O2A . . . 124.5(17) no
O2A N5A C2 . . . 120.1(13) no
O3A N6A C2 . . . 103.7(15) no
O3A N6A O4A . . . 128.4(19) no
O4A N6A C2 . . . 124.5(16) no
N7 C3 C3 . . 3_667 123.8(6) no
N7 C3 N10 . . . 113.5(5) no
N10 C3 C3 . . 3_667 122.7(7) no
N8 C4 H4A . . . 110.30 no
N8 C4 H4B . . . 106.00 no
N8 C4 N11 . . . 108.3(6) no
N8 C4 N12 . . . 113.4(7) no
N8 C4 N11A . . . 115.7(10) no
N8 C4 N12A . . . 109.8(9) no
N11 C4 H4A . . . 110.30 no
N12 C4 H4A . . . 110.30 no
N12 C4 N11 . . . 104.1(7) no
N11A C4 H4B . . . 106.00 no
N11A C4 N12A . . . 112.7(14) no
N12A C4 H4B . . . 106.00 no
C3 N7 N8 . . . 100.5(5) no
N7 N8 C4 . . . 123.4(5) no
N9 N8 C4 . . . 122.3(5) no
N9 N8 N7 . . . 114.2(4) no
N8 N9 N10 . . . 105.6(5) no
N9 N10 C3 . . . 106.1(5) no
O5 N11 C4 . . . 113.8(9) no
O6 N11 C4 . . . 113.6(10) no
O6 N11 O5 . . . 132.1(12) no
O7 N12 C4 . . . 95.5(10) no
O8 N12 C4 . . . 115.3(10) no
O8 N12 O7 . . . 145.7(13) no
O5A N11A C4 . . . 90.0(16) no
O6A N11A C4 . . . 122.2(19) no
O6A N11A O5A . . . 101.(2) no
O7A N12A C4 . . . 126.3(14) no
O8A N12A C4 . . . 129.2(14) no
O8A N12A O7A . . . 97.7(12) no

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C1 N4 N3 . . . . 2.0(7) no
N1 N2 C2 N5 . . . . -74.4(8) no
N1 N2 C2 N6 . . . . 37.4(8) no
N1 N2 C2 N5A . . . . -41.9(10) no
N1 N2 C2 N6A . . . . 74.2(11) no
N1 N2 N3 N4 . . . . -0.5(7) no
C1 N1 N2 C2 . . . . 178.3(5) no
C1 N1 N2 N3 . . . . 1.6(6) no
C1 C1 N4 N3 3_566 . . . -179.3(6) no
N2 N1 C1 C1 . . . 3_566 179.2(6) no
N2 N1 C1 N4 . . . . -2.2(6) no
N2 C2 N5 O1 . . . . -26.0(13) no
N2 C2 N5 O2 . . . . 170.9(12) no
N2 C2 N6 O3 . . . . -99.1(18) no
N2 C2 N6 O4 . . . . 92.9(12) no
N2 C2 N5A O1A . . . . -61.(2) no
N2 C2 N5A O2A . . . . 109.5(19) no
N2 C2 N6A O3A . . . . -170.(2) no
N2 C2 N6A O4A . . . . -9.(3) no
N2 N3 N4 C1 . . . . -0.9(6) no
C2 N2 N3 N4 . . . . -177.4(5) no
N3 N2 C2 N5 . . . . 102.1(8) no
N3 N2 C2 N6 . . . . -146.1(7) no
N3 N2 C2 N5A . . . . 134.7(9) no
N3 N2 C2 N6A . . . . -109.3(11) no
N5 C2 N6 O3 . . . . 17.6(19) no
N5 C2 N6 O4 . . . . -150.3(13) no
N6 C2 N5 O1 . . . . -142.5(11) no
N6 C2 N5 O2 . . . . 54.5(14) no
O4A O4A N6A C2 3_567 . . . 90.(3) no
O4A O4A N6A O3A 3_567 . . . -114.(4) no
N5A C2 N6A O3A . . . . -51.(3) no
N5A C2 N6A O4A . . . . 110.(2) no
N6A C2 N5A O1A . . . . -172.4(18) no
N6A C2 N5A O2A . . . . -2.(2) no
C3 C3 N7 N8 3_667 . . . 178.0(6) no
C3 C3 N10 N9 3_667 . . . -179.3(6) no
C3 N7 N8 C4 . . . . -177.7(5) no
C3 N7 N8 N9 . . . . 1.9(7) no
C4 N8 N9 N10 . . . . 177.3(5) no
N7 C3 N10 N9 . . . . -0.7(7) no
N7 N8 N9 N10 . . . . -2.4(6) no
N8 C4 N11 O5 . . . . -177.8(9) no
N8 C4 N11 O6 . . . . 8.5(13) no
N8 C4 N12 O7 . . . . -74.9(10) no
N8 C4 N12 O8 . . . . 89.7(12) no
N8 C4 N11A O5A . . . . -115.9(16) no
N8 C4 N11A O6A . . . . -12.(3) no
N8 C4 N12A O7A . . . . 24.(3) no
N8 C4 N12A O8A . . . . -120.(3) no
N8 N9 N10 C3 . . . . 1.8(6) no
N10 C3 N7 N8 . . . . -0.7(6) no
N11 C4 N8 N7 . . . . 79.1(8) no
N11 C4 N8 N9 . . . . -100.5(7) no
N11 C4 N12 O7 . . . . 167.6(9) no
N11 C4 N12 O8 . . . . -27.7(13) no
N12 C4 N8 N7 . . . . -35.9(8) no
N12 C4 N8 N9 . . . . 144.5(7) no
N12 C4 N11 O5 . . . . -56.8(12) no
N12 C4 N11 O6 . . . . 129.5(12) no
N11A C4 N8 N7 . . . . 63.3(13) no
N11A C4 N8 N9 . . . . -116.4(13) no
N11A C4 N12A O7A . . . . -106.(3) no
N11A C4 N12A O8A . . . . 109.(3) no
N12A C4 N8 N7 . . . . -65.5(11) no
N12A C4 N8 N9 . . . . 114.8(11) no
N12A C4 N11A O5A . . . . 12.(2) no
N12A C4 N11A O6A . . . . 115.(2) no
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2336255'
loop_
_audit_author_name
_audit_author_address
yxznine
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2024-02-29 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
_audit_creation_date             2023-11-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H4 N6 Na O5'
_chemical_formula_sum            'C3 H4 N6 Na O5'
_chemical_formula_weight         227.11
_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'
Na Na 0.0362 0.0249 '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                   14.932(5)
_cell_length_b                   7.5092(19)
_cell_length_c                   8.709(4)
_cell_angle_alpha                90
_cell_angle_beta                 125.26(2)
_cell_angle_gamma                90
_cell_volume                     797.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    517
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      23.494
_cell_measurement_theta_min      2.865
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0991 before and 0.0634 after correction.
The Ratio of minimum to maximum transmission is 0.8176.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0878
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2362
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.406
_diffrn_reflns_theta_min         2.864
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_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                585
_reflns_number_total             778
_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         0.401
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         778
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0687
_refine_ls_restrained_S_all      1.054
_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)+(0.0500P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1617
_refine_ls_wR_factor_ref         0.1739
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O3-H3
 0.87 with sigma of 0.01
 C3-H3
 1.869763 with sigma of 0.02
 Na1-H3
 2.854302 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O3 \\sim C3: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
4. Rigid body (RIGU) restrains
 Na1, O3, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Fixed Sof: H3A(0.5) H3B(0.5) H3C(0.5)
6.a Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C)
;
_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
Na1 Na 0.7271(2) 0.000000 0.5750(4) 0.0421(8) Uani 1 2 d DS T P . .
O1 O 0.6542(3) 0.2035(4) 0.7429(5) 0.0425(9) Uani 1 1 d . . . . .
O2 O 0.7556(2) 0.3250(4) 0.6684(4) 0.0345(8) Uani 1 1 d . . . . .
O3 O 0.5431(5) 0.000000 0.3418(11) 0.090(2) Uani 1 2 d DS TU P . .
H3 H 0.4934(15) 0.000000 0.364(3) 0.135 Uiso 1 2 d DS U P . .
N1 N 0.4333(4) 0.500000 0.7433(6) 0.0256(11) Uani 1 2 d S T P . .
N2 N 0.4838(4) 0.500000 0.6623(6) 0.0292(12) Uani 1 2 d S T P . .
N3 N 0.5913(4) 0.500000 0.8012(6) 0.0232(10) Uani 1 2 d S T P . .
N4 N 0.6123(4) 0.500000 0.9733(6) 0.0266(11) Uani 1 2 d S T P . .
N5 N 0.6949(3) 0.3382(4) 0.7231(4) 0.0266(8) Uani 1 1 d . . . . .
C1 C 0.5118(4) 0.500000 0.9308(7) 0.0231(12) Uani 1 2 d S T P . .
C2 C 0.6722(4) 0.500000 0.7669(8) 0.0238(12) Uani 1 2 d S T P . .
C3 C 0.4922(8) 0.000000 0.1486(17) 0.099(2) Uani 1 2 d DS TU P . .
H3A H 0.424220 0.069204 0.086884 0.149 Uiso 0.5 1 calc R U P A -1
H3B H 0.475293 -0.122708 0.101765 0.149 Uiso 0.5 1 calc R U P A -1
H3C H 0.541353 0.053504 0.121013 0.149 Uiso 0.5 1 calc R U P A -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
Na1 Na1 4.160(2) 7_656 ?
Na1 Na1 4.160(2) 7_646 ?
Na1 O1 2.738(4) 6 ?
Na1 O1 2.738(4) . ?
Na1 O2 2.631(4) 4_646 ?
Na1 O2 2.530(3) . ?
Na1 O2 2.631(4) 7_656 ?
Na1 O2 2.530(3) 6 ?
Na1 O3 2.287(7) . ?
Na1 N1 2.534(5) 3_545 ?
Na1 N5 3.010(4) . ?
Na1 N5 3.010(4) 6 ?
O1 N5 1.242(4) . ?
O2 N5 1.248(4) . ?
O3 H3 0.870(10) . ?
O3 C3 1.390(13) . ?
N1 N2 1.295(6) . ?
N1 C1 1.353(7) . ?
N2 N3 1.342(6) . ?
N3 N4 1.343(6) . ?
N3 C2 1.401(6) . ?
N4 C1 1.323(7) . ?
N5 C2 1.374(4) . ?
C1 C1 1.437(10) 5_667 ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 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
Na1 Na1 Na1 129.00(14) 7_646 7_656 ?
O1 Na1 Na1 149.29(11) 6 7_656 ?
O1 Na1 Na1 149.29(11) . 7_646 ?
O1 Na1 Na1 81.50(7) . 7_656 ?
O1 Na1 Na1 81.50(8) 6 7_646 ?
O1 Na1 O1 67.86(14) . 6 ?
O1 Na1 N5 24.38(9) . . ?
O1 Na1 N5 91.78(12) . 6 ?
O1 Na1 N5 91.78(12) 6 . ?
O1 Na1 N5 24.38(9) 6 6 ?
O2 Na1 Na1 37.11(7) 6 7_646 ?
O2 Na1 Na1 160.74(13) 6 7_656 ?
O2 Na1 Na1 95.01(12) 4_646 7_656 ?
O2 Na1 Na1 37.11(7) . 7_656 ?
O2 Na1 Na1 35.46(7) 4_646 7_646 ?
O2 Na1 Na1 35.46(7) 7_656 7_656 ?
O2 Na1 Na1 95.01(12) 7_656 7_646 ?
O2 Na1 Na1 160.74(13) . 7_646 ?
O2 Na1 O1 164.47(15) 4_646 . ?
O2 Na1 O1 48.31(9) 6 6 ?
O2 Na1 O1 114.32(13) . 6 ?
O2 Na1 O1 114.32(13) 6 . ?
O2 Na1 O1 48.31(9) . . ?
O2 Na1 O1 164.47(15) 7_656 6 ?
O2 Na1 O1 113.94(9) 4_646 6 ?
O2 Na1 O1 113.94(9) 7_656 . ?
O2 Na1 O2 72.57(10) . 7_656 ?
O2 Na1 O2 72.57(10) 6 4_646 ?
O2 Na1 O2 131.64(12) 6 7_656 ?
O2 Na1 O2 149.48(18) 6 . ?
O2 Na1 O2 59.94(14) 4_646 7_656 ?
O2 Na1 O2 131.64(12) . 4_646 ?
O2 Na1 N1 83.75(9) 6 3_545 ?
O2 Na1 N1 83.75(9) . 3_545 ?
O2 Na1 N5 135.66(14) . 6 ?
O2 Na1 N5 92.18(9) 7_656 . ?
O2 Na1 N5 24.10(9) . . ?
O2 Na1 N5 151.77(12) 7_656 6 ?
O2 Na1 N5 92.18(9) 4_646 6 ?
O2 Na1 N5 151.77(12) 4_646 . ?
O2 Na1 N5 135.66(14) 6 . ?
O2 Na1 N5 24.10(9) 6 6 ?
O3 Na1 Na1 92.98(12) . 7_646 ?
O3 Na1 Na1 92.98(12) . 7_656 ?
O3 Na1 O1 80.24(18) . 6 ?
O3 Na1 O1 80.24(18) . . ?
O3 Na1 O2 100.29(10) . 6 ?
O3 Na1 O2 100.29(9) . . ?
O3 Na1 O2 84.9(2) . 7_656 ?
O3 Na1 O2 84.9(2) . 4_646 ?
O3 Na1 N1 161.7(3) . 3_545 ?
O3 Na1 N5 88.48(13) . 6 ?
O3 Na1 N5 88.48(13) . . ?
N1 Na1 Na1 79.41(8) 3_545 7_646 ?
N1 Na1 Na1 79.41(8) 3_545 7_656 ?
N1 Na1 O1 114.60(14) 3_545 6 ?
N1 Na1 O1 114.60(14) 3_545 . ?
N1 Na1 O2 79.29(12) 3_545 4_646 ?
N1 Na1 O2 79.29(12) 3_545 7_656 ?
N1 Na1 N5 101.17(10) 3_545 . ?
N1 Na1 N5 101.17(10) 3_545 6 ?
N5 Na1 Na1 172.77(13) . 7_646 ?
N5 Na1 Na1 172.77(13) 6 7_656 ?
N5 Na1 Na1 57.92(7) 6 7_646 ?
N5 Na1 Na1 57.92(7) . 7_656 ?
N5 Na1 N5 115.08(15) 6 . ?
N5 O1 Na1 90.2(2) . . ?
Na1 O2 Na1 107.43(10) . 7_656 ?
N5 O2 Na1 134.3(2) . 7_656 ?
N5 O2 Na1 100.1(2) . . ?
Na1 O3 H3 122.9(16) . . ?
C3 O3 Na1 127.8(6) . . ?
C3 O3 H3 109.3(16) . . ?
N2 N1 Na1 125.4(3) . 3_455 ?
N2 N1 C1 106.7(4) . . ?
C1 N1 Na1 127.9(3) . 3_455 ?
N1 N2 N3 106.2(4) . . ?
N2 N3 N4 113.2(4) . . ?
N2 N3 C2 122.5(4) . . ?
N4 N3 C2 124.3(4) . . ?
C1 N4 N3 101.1(4) . . ?
O1 N5 Na1 65.5(2) . . ?
O1 N5 O2 120.7(3) . . ?
O1 N5 C2 117.5(3) . . ?
O2 N5 Na1 55.85(19) . . ?
O2 N5 C2 121.8(3) . . ?
C2 N5 Na1 172.6(3) . . ?
N1 C1 C1 123.5(6) . 5_667 ?
N4 C1 N1 112.9(4) . . ?
N4 C1 C1 123.6(6) . 5_667 ?
N5 C2 N3 116.2(2) . . ?
N5 C2 N3 116.2(2) 6_565 . ?
N5 C2 N5 124.4(5) . 6_565 ?
O3 C3 H3A 109.5 . . ?
O3 C3 H3B 109.5 . . ?
O3 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 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
Na1 O1 N5 O2 -8.8(4) . . . . ?
Na1 O1 N5 C2 172.4(3) . . . . ?
Na1 O2 N5 Na1 126.7(3) 7_656 . . . ?
Na1 O2 N5 O1 9.7(4) . . . . ?
Na1 O2 N5 O1 136.5(3) 7_656 . . . ?
Na1 O2 N5 C2 -44.9(5) 7_656 . . . ?
Na1 O2 N5 C2 -171.6(3) . . . . ?
Na1 N1 N2 N3 180.000(2) 3_455 . . . ?
Na1 N1 C1 N4 180.000(2) 3_455 . . . ?
Na1 N1 C1 C1 0.000(5) 3_455 . . 5_667 ?
O1 N5 C2 N3 -9.8(6) . . . . ?
O1 N5 C2 N5 -168.4(4) . . . 6_565 ?
O2 N5 C2 N3 171.5(4) . . . . ?
O2 N5 C2 N5 12.8(8) . . . 6_565 ?
N1 N2 N3 N4 0.000(2) . . . . ?
N1 N2 N3 C2 180.000(2) . . . . ?
N2 N1 C1 N4 0.000(3) . . . . ?
N2 N1 C1 C1 180.000(3) . . . 5_667 ?
N2 N3 N4 C1 0.000(3) . . . . ?
N2 N3 C2 N5 -80.2(4) . . . . ?
N2 N3 C2 N5 80.2(4) . . . 6_565 ?
N3 N4 C1 N1 0.000(3) . . . . ?
N3 N4 C1 C1 180.000(3) . . . 5_667 ?
N4 N3 C2 N5 -99.8(4) . . . 6_565 ?
N4 N3 C2 N5 99.8(4) . . . . ?
C1 N1 N2 N3 0.000(2) . . . . ?
C2 N3 N4 C1 180.000(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_mo_20231129_ys_nlg_yxz89_7gt_0
_database_code_depnum_ccdc_archive 'CCDC 2336254'
loop_
_audit_author_name
_audit_author_address
yxzseven
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2024-02-29 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
_audit_creation_date             2023-11-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H2 N12 O8'
_chemical_formula_sum            'C4 H2 N12 O8'
_chemical_formula_weight         346.18
_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           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                   7.5860(6)
_cell_length_b                   9.7376(7)
_cell_length_c                   8.4712(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.588(3)
_cell_angle_gamma                90
_cell_volume                     599.72(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5236
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      27.471
_cell_measurement_theta_min      3.183
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.6502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1377 before and 0.0991 after correction.
The Ratio of minimum to maximum transmission is 0.8736.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12619
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         3.183
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_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                1237
_reflns_number_total             1365
_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         0.351
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.079
_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)+(0.0519P)²+0.1999P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1037
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
;
_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
O1 O 0.49747(15) 0.54773(11) 0.82620(15) 0.0350(3) Uani 1 1 d . . . . .
O2 O 0.65093(14) 0.36604(12) 0.80232(15) 0.0393(3) Uani 1 1 d . . . . .
O3 O 0.07118(16) 0.34970(15) 0.52025(14) 0.0451(4) Uani 1 1 d . . . . .
O4 O 0.31603(15) 0.44261(12) 0.48281(13) 0.0349(3) Uani 1 1 d . . . . .
N1 N 0.14495(14) 0.48638(11) 0.86239(13) 0.0197(3) Uani 1 1 d . . . . .
N2 N 0.06952(16) 0.31653(12) 1.00899(15) 0.0260(3) Uani 1 1 d . . . . .
N3 N 0.17671(16) 0.26284(12) 0.93049(15) 0.0259(3) Uani 1 1 d . . . . .
N4 N 0.22110(15) 0.36589(10) 0.84416(13) 0.0196(3) Uani 1 1 d . . . . .
N5 N 0.51061(15) 0.42749(12) 0.79378(13) 0.0227(3) Uani 1 1 d . . . . .
N6 N 0.23133(16) 0.38530(12) 0.56316(14) 0.0237(3) Uani 1 1 d . . . . .
C1 C 0.05331(17) 0.45184(13) 0.96681(15) 0.0188(3) Uani 1 1 d . . . . .
C2 C 0.33437(17) 0.34372(13) 0.73971(16) 0.0204(3) Uani 1 1 d . . . . .
H2 H 0.366493 0.244015 0.741621 0.025 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 N5 1.2132(16) . ?
O2 N5 1.2052(15) . ?
O3 N6 1.2150(16) . ?
O4 N6 1.1989(16) . ?
N1 N4 1.3360(15) . ?
N1 C1 1.3152(17) . ?
N2 N3 1.2983(17) . ?
N2 C1 1.3616(17) . ?
N3 N4 1.3400(15) . ?
N4 C2 1.4150(17) . ?
N5 C2 1.5208(16) . ?
N6 C2 1.5311(17) . ?
C1 C1 1.452(3) 3_567 ?
C2 H2 1.0000 . ?

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
C1 N1 N4 100.50(10) . . ?
N3 N2 C1 106.15(11) . . ?
N2 N3 N4 105.65(10) . . ?
N1 N4 N3 114.22(11) . . ?
N1 N4 C2 124.48(10) . . ?
N3 N4 C2 121.27(10) . . ?
O1 N5 C2 117.64(11) . . ?
O2 N5 O1 126.43(12) . . ?
O2 N5 C2 115.93(11) . . ?
O3 N6 C2 113.88(12) . . ?
O4 N6 O3 127.97(12) . . ?
O4 N6 C2 118.09(11) . . ?
N1 C1 N2 113.48(11) . . ?
N1 C1 C1 123.71(14) . 3_567 ?
N2 C1 C1 122.81(14) . 3_567 ?
N4 C2 N5 111.62(10) . . ?
N4 C2 N6 109.80(10) . . ?
N4 C2 H2 109.1 . . ?
N5 C2 N6 108.19(10) . . ?
N5 C2 H2 109.1 . . ?
N6 C2 H2 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 N5 C2 N4 -46.83(15) . . . . ?
O1 N5 C2 N6 74.08(14) . . . . ?
O2 N5 C2 N4 132.12(12) . . . . ?
O2 N5 C2 N6 -106.97(13) . . . . ?
O3 N6 C2 N4 -41.90(16) . . . . ?
O3 N6 C2 N5 -163.93(12) . . . . ?
O4 N6 C2 N4 140.90(12) . . . . ?
O4 N6 C2 N5 18.86(16) . . . . ?
N1 N4 C2 N5 63.46(15) . . . . ?
N1 N4 C2 N6 -56.50(15) . . . . ?
N2 N3 N4 N1 -0.49(15) . . . . ?
N2 N3 N4 C2 -178.49(11) . . . . ?
N3 N2 C1 N1 0.71(15) . . . . ?
N3 N2 C1 C1 -178.52(15) . . . 3_567 ?
N3 N4 C2 N5 -118.76(13) . . . . ?
N3 N4 C2 N6 121.28(12) . . . . ?
N4 N1 C1 N2 -0.94(14) . . . . ?
N4 N1 C1 C1 178.29(15) . . . 3_567 ?
C1 N1 N4 N3 0.87(14) . . . . ?
C1 N1 N4 C2 178.79(11) . . . . ?
C1 N2 N3 N4 -0.12(14) . . . . ?

_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_20231122_zm_nlg_yxz_7ly_0m
_database_code_depnum_ccdc_archive 'CCDC 2336277'
loop_
_audit_author_name
_audit_author_address
yxztwelve
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2024-02-29 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
_audit_creation_date             2023-11-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        123
_chemical_formula_moiety         'C4 H3 N6 O6, H4 N'
_chemical_formula_sum            'C4 H7 N7 O6'
_chemical_formula_weight         249.17
_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           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   7.856(3)
_cell_length_b                   8.001(4)
_cell_length_c                   8.291(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.603(15)
_cell_angle_gamma                90
_cell_volume                     506.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    965
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      21.69
_cell_measurement_theta_min      2.53
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.981
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.6024
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1594 before and 0.0511 after correction.
The Ratio of minimum to maximum transmission is 0.6988.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0823
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1222
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.527
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.981
_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           1.4
_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                743
_reflns_number_total             1222
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1222
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1219
_refine_ls_R_factor_gt           0.0671
_refine_ls_restrained_S_all      1.024
_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)+(0.0976P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1844
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.668(4)
 0.332(4)
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N6-H6B \\sim N6-H6C
 with sigma of 0.02
4. Others
 Sof(H6C)=0.5*(1-FVAR(2))
 Sof(H6B)=0.5*FVAR(2)
 Fixed Sof: H4B(0.5) H4C(0.5) H4A(0.5)
5.a Everything fixed:
 N6, H6B, H6AB, H6AA, H6C
5.b Idealised Me refined as rotating group:
 C4(H4B,H4C,H4A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
C1 C 0.8546(7) 0.750000 0.5765(6) 0.0302(11) Uani 1 2 d S T P . .
C2 C 0.6194(7) 0.750000 0.1750(6) 0.0334(11) Uani 1 2 d S T P . .
C3 C 0.5935(7) 0.750000 -0.0084(7) 0.0463(14) Uani 1 2 d S T P . .
C4 C 0.3934(9) 0.750000 -0.2648(7) 0.0644(19) Uani 1 2 d S T P . .
H4B H 0.269631 0.776691 -0.309812 0.097 Uiso 0.5 1 calc R U P A -1
H4C H 0.419064 0.639356 -0.303924 0.097 Uiso 0.5 1 calc R U P A -1
H4A H 0.466572 0.833954 -0.302052 0.097 Uiso 0.5 1 calc R U P A -1
N1 N 0.8997(4) 0.5974(3) 0.6502(4) 0.0324(7) Uani 1 1 d . . . . .
N2 N 0.7320(5) 0.750000 0.4233(5) 0.0316(10) Uani 1 2 d S T P . .
N3 N 0.5592(6) 0.750000 0.4109(5) 0.0474(12) Uani 1 2 d S T P . .
N4 N 0.4860(6) 0.750000 0.2526(5) 0.0454(12) Uani 1 2 d S T P . .
N5 N 0.7747(6) 0.750000 0.2774(5) 0.0320(9) Uani 1 2 d S T P . .
O1 O 1.0064(4) 0.5854(3) 0.7873(3) 0.0368(6) Uani 1 1 d . . . . .
O2 O 0.8327(4) 0.4713(3) 0.5727(3) 0.0476(8) Uani 1 1 d . . . . .
O3 O 0.7152(6) 0.750000 -0.0749(6) 0.096(2) Uani 1 2 d S T P . .
O4 O 0.4304(5) 0.750000 -0.0858(5) 0.0586(12) Uani 1 2 d S T P . .
N6 N 1.096620 0.750000 1.111480 0.032 Uani 1 2 d DS T P . .
H6B H 1.236250 0.750000 1.150690 0.092 Uiso 0.75 2 d DS . P B 1
H6AB H 1.064850 0.750000 1.009430 0.058 Uiso 1 2 d S . P . .
H6AA H 1.039720 0.827400 1.153230 0.064 Uiso 1 1 d . . . . .
H6C H 1.025510 0.673590 1.125980 0.092 Uiso 0.125 1 d D . P B 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
C1 N1 1.374(4) 4_575 ?
C1 N1 1.374(4) . ?
C1 N2 1.402(6) . ?
C2 C3 1.486(7) . ?
C2 N4 1.352(7) . ?
C2 N5 1.312(7) . ?
C3 O3 1.211(7) . ?
C3 O4 1.291(7) . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 O4 1.443(6) . ?
N1 O1 1.247(4) . ?
N1 O2 1.245(3) . ?
N2 N3 1.337(6) . ?
N2 N5 1.329(6) . ?
N3 N4 1.304(6) . ?
N6 H6B 1.0683 . ?
N6 H6AB 0.8240 . ?
N6 H6AA 0.8809 4_575 ?
N6 H6AA 0.8809 . ?
N6 H6C 0.8555 4_575 ?
N6 H6C 0.8555 . ?

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 C1 N1 125.4(4) 4_575 . ?
N1 C1 N2 117.0(2) . . ?
N1 C1 N2 117.0(2) 4_575 . ?
N4 C2 C3 123.5(5) . . ?
N5 C2 C3 123.0(4) . . ?
N5 C2 N4 113.5(4) . . ?
O3 C3 C2 122.2(5) . . ?
O3 C3 O4 124.8(5) . . ?
O4 C3 C2 112.9(5) . . ?
H4B C4 H4C 109.5 . . ?
H4B C4 H4A 109.5 . . ?
H4C C4 H4A 109.5 . . ?
O4 C4 H4B 109.5 . . ?
O4 C4 H4C 109.5 . . ?
O4 C4 H4A 109.5 . . ?
O1 N1 C1 121.4(3) . . ?
O2 N1 C1 117.2(3) . . ?
O2 N1 O1 121.3(3) . . ?
N3 N2 C1 122.5(4) . . ?
N5 N2 C1 123.9(4) . . ?
N5 N2 N3 113.5(4) . . ?
N4 N3 N2 106.1(4) . . ?
N3 N4 C2 105.7(4) . . ?
C2 N5 N2 101.2(4) . . ?
C3 O4 C4 116.5(5) . . ?
H6B N6 H6AB 110.7 . . ?
H6B N6 H6AA 117.4 . 4_575 ?
H6B N6 H6AA 117.4 . . ?
H6B N6 H6C 127.9 . 4_575 ?
H6AB N6 H6AA 110.1 . . ?
H6AB N6 H6AA 110.1 . 4_575 ?
H6AB N6 H6C 95.4 . 4_575 ?
H6AB N6 H6C 95.4 . . ?
H6AA N6 H6AA 89.3 . 4_575 ?
H6AA N6 H6C 15.0 . 4_575 ?
H6AA N6 H6C 92.2 4_575 4_575 ?
H6AA N6 H6C 92.2 . . ?
H6C N6 H6C 91.2 . 4_575 ?

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
C1 N2 N3 N4 180.000(1) . . . . ?
C1 N2 N5 C2 180.000(1) . . . . ?
C2 C3 O4 C4 180.000(1) . . . . ?
C3 C2 N4 N3 180.000(1) . . . . ?
C3 C2 N5 N2 180.000(1) . . . . ?
N1 C1 N1 O1 -9.1(7) 4_575 . . . ?
N1 C1 N1 O2 172.5(3) 4_575 . . . ?
N1 C1 N2 N3 85.5(4) . . . . ?
N1 C1 N2 N3 -85.5(4) 4_575 . . . ?
N1 C1 N2 N5 -94.5(4) . . . . ?
N1 C1 N2 N5 94.5(4) 4_575 . . . ?
N2 C1 N1 O1 -179.3(4) . . . . ?
N2 C1 N1 O2 2.3(6) . . . . ?
N2 N3 N4 C2 0.000(1) . . . . ?
N3 N2 N5 C2 0.000(1) . . . . ?
N4 C2 C3 O3 180.000(0) . . . . ?
N4 C2 C3 O4 0.000(1) . . . . ?
N4 C2 N5 N2 0.000(1) . . . . ?
N5 C2 C3 O3 0.000(1) . . . . ?
N5 C2 C3 O4 180.000(1) . . . . ?
N5 C2 N4 N3 0.000(1) . . . . ?
N5 N2 N3 N4 0.000(1) . . . . ?
O3 C3 O4 C4 0.000(1) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.668(4)
2 0.332(4)

####################################################################### 
# 
# 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_20240307_ys_nlg_7n_k_0m
_database_code_depnum_ccdc_archive 'CCDC 2339222'
loop_
_audit_author_name
_audit_author_address
yxztwentysix
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2024-03-11 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
_audit_creation_date             2024-03-07
_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         'C4 K2 N12 O8'
_chemical_formula_sum            'C4 K2 N12 O8'
_chemical_formula_weight         422.36
_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'
K K 0.2009 0.2494 '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           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                   7.2374(8)
_cell_length_b                   8.0107(9)
_cell_length_c                   12.5488(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.544(4)
_cell_angle_gamma                90
_cell_volume                     722.80(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3181
_cell_measurement_temperature    223.00
_cell_measurement_theta_max      27.082
_cell_measurement_theta_min      2.833
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.911
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0849 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.9307.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.941
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0841
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17489
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         2.833
_diffrn_ambient_temperature      223.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_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                1356
_reflns_number_total             1661
_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         0.362
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1661
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0307
_refine_ls_restrained_S_all      1.064
_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)+(0.0382P)²+0.2572P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0824
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.77350(5) 0.38790(5) 0.06767(3) 0.02450(14) Uani 1 1 d . . . . .
O1 O 0.13608(18) 0.4546(2) 0.15181(11) 0.0381(4) Uani 1 1 d . . . . .
O2 O 0.4174(2) 0.4402(2) 0.10973(10) 0.0423(4) Uani 1 1 d . . . . .
O3 O 0.5688(2) 0.3349(2) 0.42329(11) 0.0444(4) Uani 1 1 d . . . . .
O4 O 0.6710(2) 0.3569(3) 0.26889(13) 0.0657(6) Uani 1 1 d . . . . .
N1 N 0.1641(2) 0.52120(18) 0.40012(11) 0.0242(3) Uani 1 1 d . . . . .
N2 N 0.2251(2) 0.38616(18) 0.35269(12) 0.0243(3) Uani 1 1 d . . . . .
N3 N 0.1550(2) 0.2431(2) 0.38504(13) 0.0305(4) Uani 1 1 d . . . . .
N4 N 0.0444(2) 0.28432(19) 0.45602(13) 0.0305(4) Uani 1 1 d . . . . .
N5 N 0.5425(2) 0.3605(2) 0.32535(12) 0.0324(4) Uani 1 1 d . . . . .
N6 N 0.3045(2) 0.4291(2) 0.17684(11) 0.0259(3) Uani 1 1 d . . . . .
C1 C 0.0519(2) 0.4527(2) 0.46387(13) 0.0232(4) Uani 1 1 d . . . . .
C2 C 0.3612(2) 0.3898(2) 0.28178(13) 0.0247(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
K1 K1 4.2576(8) 3_765 ?
K1 O1 3.1647(15) 3_665 ?
K1 O1 2.7668(14) 1_655 ?
K1 O2 2.7218(14) . ?
K1 O2 2.8387(14) 3_665 ?
K1 O3 2.8376(15) 4_565 ?
K1 O4 2.7231(16) . ?
K1 N1 2.9925(15) 2_645 ?
K1 N3 2.9405(16) 2_655 ?
K1 N4 3.4640(16) 2_655 ?
K1 N4 2.8872(15) 4_665 ?
K1 N6 3.3894(15) 3_665 ?
O1 N6 1.240(2) . ?
O2 N6 1.2416(18) . ?
O3 N5 1.239(2) . ?
O4 N5 1.232(2) . ?
N1 N2 1.334(2) . ?
N1 C1 1.322(2) . ?
N2 N3 1.335(2) . ?
N2 C2 1.401(2) . ?
N3 N4 1.306(2) . ?
N4 C1 1.353(2) . ?
N5 C2 1.383(2) . ?
N6 C2 1.371(2) . ?
C1 C1 1.455(3) 3_566 ?

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
O1 K1 K1 47.99(3) 1_655 3_765 ?
O1 K1 K1 40.51(3) 3_665 3_765 ?
O1 K1 O1 88.51(4) 1_655 3_665 ?
O1 K1 O2 124.13(5) 1_655 3_665 ?
O1 K1 O3 140.23(5) 1_655 4_565 ?
O1 K1 N1 90.92(5) 1_655 2_645 ?
O1 K1 N3 66.34(5) 1_655 2_655 ?
O1 K1 N4 60.14(4) 1_655 2_655 ?
O1 K1 N4 56.05(4) 3_665 2_655 ?
O1 K1 N4 67.08(5) 1_655 4_665 ?
O1 K1 N6 108.35(4) 1_655 3_665 ?
O1 K1 N6 21.47(3) 3_665 3_665 ?
O2 K1 K1 79.08(3) 3_665 3_765 ?
O2 K1 K1 143.29(4) . 3_765 ?
O2 K1 O1 41.81(4) 3_665 3_665 ?
O2 K1 O1 113.68(4) . 3_665 ?
O2 K1 O1 140.73(5) . 1_655 ?
O2 K1 O2 71.97(4) . 3_665 ?
O2 K1 O3 77.50(5) . 4_565 ?
O2 K1 O4 58.00(4) . . ?
O2 K1 N1 129.39(5) 3_665 2_645 ?
O2 K1 N1 104.88(5) . 2_645 ?
O2 K1 N3 87.74(5) . 2_655 ?
O2 K1 N3 75.38(5) 3_665 2_655 ?
O2 K1 N4 151.42(5) . 4_665 ?
O2 K1 N4 98.51(4) 3_665 4_665 ?
O2 K1 N4 69.14(5) 3_665 2_655 ?
O2 K1 N4 104.68(5) . 2_655 ?
O2 K1 N6 92.59(4) . 3_665 ?
O2 K1 N6 20.67(4) 3_665 3_665 ?
O3 K1 K1 112.36(3) 4_565 3_765 ?
O3 K1 O1 80.78(4) 4_565 3_665 ?
O3 K1 O2 68.44(5) 4_565 3_665 ?
O3 K1 N1 61.87(5) 4_565 2_645 ?
O3 K1 N3 143.58(5) 4_565 2_655 ?
O3 K1 N4 73.95(5) 4_565 4_665 ?
O3 K1 N4 134.27(5) 4_565 2_655 ?
O3 K1 N6 70.93(4) 4_565 3_665 ?
O4 K1 K1 135.39(4) . 3_765 ?
O4 K1 O1 161.53(6) . 3_665 ?
O4 K1 O1 90.60(5) . 1_655 ?
O4 K1 O2 127.71(5) . 3_665 ?
O4 K1 O3 110.92(6) . 4_565 ?
O4 K1 N1 80.69(6) . 2_645 ?
O4 K1 N3 87.78(6) . 2_655 ?
O4 K1 N4 108.04(6) . 2_655 ?
O4 K1 N4 132.71(5) . 4_665 ?
O4 K1 N6 147.57(5) . 3_665 ?
N1 K1 K1 110.89(3) 2_645 3_765 ?
N1 K1 O1 117.76(4) 2_645 3_665 ?
N1 K1 N4 149.14(4) 2_645 2_655 ?
N1 K1 N6 123.64(4) 2_645 3_665 ?
N3 K1 K1 63.04(3) 2_655 3_765 ?
N3 K1 O1 74.98(4) 2_655 3_665 ?
N3 K1 N1 154.46(5) 2_655 2_645 ?
N3 K1 N4 21.61(4) 2_655 2_655 ?
N3 K1 N6 76.79(4) 2_655 3_665 ?
N4 K1 K1 53.96(3) 4_665 3_765 ?
N4 K1 K1 42.38(3) 2_655 3_765 ?
N4 K1 O1 63.19(4) 4_665 3_665 ?
N4 K1 N1 59.74(4) 4_665 2_645 ?
N4 K1 N3 116.54(4) 4_665 2_655 ?
N4 K1 N4 96.34(4) 4_665 2_655 ?
N4 K1 N6 79.61(4) 4_665 3_665 ?
N6 K1 K1 60.84(3) 3_665 3_765 ?
N6 K1 N4 63.35(4) 3_665 2_655 ?
K1 O1 K1 91.50(4) 1_455 3_665 ?
N6 O1 K1 89.52(10) . 3_665 ?
N6 O1 K1 157.90(13) . 1_455 ?
K1 O2 K1 108.03(4) . 3_665 ?
N6 O2 K1 105.53(10) . 3_665 ?
N6 O2 K1 146.24(11) . . ?
N5 O3 K1 138.35(12) . 4_566 ?
N5 O4 K1 146.56(13) . . ?
N2 N1 K1 143.48(10) . 2_655 ?
C1 N1 K1 114.79(11) . 2_655 ?
C1 N1 N2 101.01(14) . . ?
N1 N2 N3 113.81(13) . . ?
N1 N2 C2 124.00(14) . . ?
N3 N2 C2 122.00(14) . . ?
N2 N3 K1 145.88(11) . 2_645 ?
N4 N3 K1 102.37(11) . 2_645 ?
N4 N3 N2 105.91(14) . . ?
K1 N4 K1 83.66(4) 4_466 2_645 ?
N3 N4 K1 135.49(12) . 4_466 ?
N3 N4 K1 56.01(9) . 2_645 ?
N3 N4 C1 106.19(14) . . ?
C1 N4 K1 117.71(10) . 4_466 ?
C1 N4 K1 155.17(12) . 2_645 ?
O3 N5 C2 116.87(15) . . ?
O4 N5 O3 121.71(17) . . ?
O4 N5 C2 121.40(15) . . ?
O1 N6 K1 69.02(9) . 3_665 ?
O1 N6 O2 121.32(15) . . ?
O1 N6 C2 117.33(14) . . ?
O2 N6 K1 53.80(9) . 3_665 ?
O2 N6 C2 121.35(15) . . ?
C2 N6 K1 165.90(12) . 3_665 ?
N1 C1 N4 113.08(15) . . ?
N1 C1 C1 123.9(2) . 3_566 ?
N4 C1 C1 123.02(19) . 3_566 ?
N5 C2 N2 116.70(15) . . ?
N6 C2 N2 117.39(15) . . ?
N6 C2 N5 125.84(15) . . ?

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
K1 O1 N6 K1 92.8(3) 1_455 . . 3_665 ?
K1 O1 N6 O2 79.6(4) 1_455 . . . ?
K1 O1 N6 O2 -13.15(18) 3_665 . . . ?
K1 O1 N6 C2 -101.0(3) 1_455 . . . ?
K1 O1 N6 C2 166.19(14) 3_665 . . . ?
K1 O2 N6 K1 173.7(3) . . . 3_665 ?
K1 O2 N6 O1 15.3(2) 3_665 . . . ?
K1 O2 N6 O1 -171.06(17) . . . . ?
K1 O2 N6 C2 9.6(3) . . . . ?
K1 O2 N6 C2 -164.05(14) 3_665 . . . ?
K1 O3 N5 O4 -43.0(3) 4_566 . . . ?
K1 O3 N5 C2 135.71(16) 4_566 . . . ?
K1 O4 N5 O3 179.5(2) . . . . ?
K1 O4 N5 C2 0.9(4) . . . . ?
K1 N1 N2 N3 168.68(14) 2_655 . . . ?
K1 N1 N2 C2 -6.5(3) 2_655 . . . ?
K1 N1 C1 N4 -172.60(12) 2_655 . . . ?
K1 N1 C1 C1 6.8(3) 2_655 . . 3_566 ?
K1 N3 N4 K1 -28.88(19) 2_645 . . 4_466 ?
K1 N3 N4 C1 160.74(12) 2_645 . . . ?
K1 N4 C1 N1 -172.41(12) 4_466 . . . ?
K1 N4 C1 N1 40.6(4) 2_645 . . . ?
K1 N4 C1 C1 8.2(3) 4_466 . . 3_566 ?
K1 N4 C1 C1 -138.8(2) 2_645 . . 3_566 ?
K1 N6 C2 N2 112.1(4) 3_665 . . . ?
K1 N6 C2 N5 -64.9(5) 3_665 . . . ?
O1 N6 C2 N2 -1.7(2) . . . . ?
O1 N6 C2 N5 -178.63(18) . . . . ?
O2 N6 C2 N2 177.65(17) . . . . ?
O2 N6 C2 N5 0.7(3) . . . . ?
O3 N5 C2 N2 -0.6(3) . . . . ?
O3 N5 C2 N6 176.38(18) . . . . ?
O4 N5 C2 N2 178.1(2) . . . . ?
O4 N5 C2 N6 -4.9(3) . . . . ?
N1 N2 N3 K1 -144.92(17) . . . 2_645 ?
N1 N2 N3 N4 0.0(2) . . . . ?
N1 N2 C2 N5 94.5(2) . . . . ?
N1 N2 C2 N6 -82.8(2) . . . . ?
N2 N1 C1 N4 0.0(2) . . . . ?
N2 N1 C1 C1 179.4(2) . . . 3_566 ?
N2 N3 N4 K1 -160.71(17) . . . 2_645 ?
N2 N3 N4 K1 170.41(13) . . . 4_466 ?
N2 N3 N4 C1 0.0(2) . . . . ?
N3 N2 C2 N5 -80.3(2) . . . . ?
N3 N2 C2 N6 102.5(2) . . . . ?
N3 N4 C1 N1 0.0(2) . . . . ?
N3 N4 C1 C1 -179.4(2) . . . 3_566 ?
C1 N1 N2 N3 0.0(2) . . . . ?
C1 N1 N2 C2 -175.10(16) . . . . ?
C2 N2 N3 K1 30.3(3) . . . 2_645 ?
C2 N2 N3 N4 175.20(16) . . . . ?

_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_20231219_zm_nlg_b_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2336263'
loop_
_audit_author_name
_audit_author_address
yxzeleven
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2024-02-29 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
_audit_creation_date             2023-12-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        123
_chemical_formula_moiety         'C4 H2 N12 O8'
_chemical_formula_sum            'C4 H2 N12 O8'
_chemical_formula_weight         346.18
_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           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                   7.5996(11)
_cell_length_b                   9.8309(12)
_cell_length_c                   8.5177(13)
_cell_angle_alpha                90
_cell_angle_beta                 106.068(5)
_cell_angle_gamma                90
_cell_volume                     611.50(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2440
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      25.415
_cell_measurement_theta_min      3.183
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.977
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0936 before and 0.0673 after correction.
The Ratio of minimum to maximum transmission is 0.8199.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             348
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10368
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_min         3.183
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_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                1089
_reflns_number_total             1399
_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         0.261
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.048
_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)+(0.0435P)²+0.1776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1040
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
;
_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
C1 C 0.6660(2) 0.65529(16) 0.2602(2) 0.0356(4) Uani 1 1 d . . . . .
H1 H 0.634040 0.751990 0.257578 0.043 Uiso 1 1 calc R U . . .
N1 N 0.9293(2) 0.68105(14) -0.0099(2) 0.0452(4) Uani 1 1 d . . . . .
O1 O 0.35223(18) 0.63187(16) 0.2000(2) 0.0672(5) Uani 1 1 d . . . . .
C2 C 0.9469(2) 0.54805(16) 0.03312(19) 0.0326(4) Uani 1 1 d . . . . .
N2 N 0.8229(2) 0.73470(14) 0.0683(2) 0.0457(4) Uani 1 1 d . . . . .
O2 O 0.50409(19) 0.45392(14) 0.1751(2) 0.0620(4) Uani 1 1 d . . . . .
N3 N 0.77962(18) 0.63333(12) 0.15590(16) 0.0347(3) Uani 1 1 d . . . . .
O3 O 0.6849(2) 0.55877(16) 0.51479(17) 0.0611(4) Uani 1 1 d . . . . .
N4 N 0.85624(18) 0.51395(13) 0.13806(16) 0.0342(3) Uani 1 1 d . . . . .
O4 O 0.9260(2) 0.6524(2) 0.47657(19) 0.0774(5) Uani 1 1 d . . . . .
N5 N 0.7680(2) 0.61605(15) 0.43455(18) 0.0426(4) Uani 1 1 d . . . . .
N6 N 0.49147(19) 0.57229(16) 0.20742(17) 0.0404(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
C1 H1 0.9800 . ?
C1 N3 1.416(2) . ?
C1 N5 1.522(2) . ?
C1 N6 1.516(2) . ?
N1 C2 1.355(2) . ?
N1 N2 1.294(2) . ?
O1 N6 1.1956(19) . ?
C2 C2 1.454(3) 3_765 ?
C2 N4 1.3141(19) . ?
N2 N3 1.3393(18) . ?
O2 N6 1.206(2) . ?
N3 N4 1.3373(17) . ?
O3 N5 1.193(2) . ?
O4 N5 1.208(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
N3 C1 H1 108.9 . . ?
N3 C1 N5 109.82(13) . . ?
N3 C1 N6 111.55(13) . . ?
N5 C1 H1 108.9 . . ?
N6 C1 H1 108.9 . . ?
N6 C1 N5 108.69(13) . . ?
N2 N1 C2 106.42(13) . . ?
N1 C2 C2 123.07(17) . 3_765 ?
N4 C2 N1 113.55(14) . . ?
N4 C2 C2 123.37(18) . 3_765 ?
N1 N2 N3 105.56(13) . . ?
N2 N3 C1 121.48(13) . . ?
N4 N3 C1 124.41(12) . . ?
N4 N3 N2 114.08(13) . . ?
C2 N4 N3 100.37(12) . . ?
O3 N5 C1 118.10(14) . . ?
O3 N5 O4 127.64(17) . . ?
O4 N5 C1 114.20(15) . . ?
O1 N6 C1 116.18(14) . . ?
O1 N6 O2 125.86(16) . . ?
O2 N6 C1 117.95(14) . . ?

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
C1 N3 N4 C2 -179.13(14) . . . . ?
N1 C2 N4 N3 0.74(18) . . . . ?
N1 N2 N3 C1 178.89(14) . . . . ?
N1 N2 N3 N4 0.41(19) . . . . ?
C2 N1 N2 N3 0.08(19) . . . . ?
C2 C2 N4 N3 -178.13(19) 3_765 . . . ?
N2 N1 C2 C2 178.33(19) . . . 3_765 ?
N2 N1 C2 N4 -0.5(2) . . . . ?
N2 N3 N4 C2 -0.70(18) . . . . ?
N3 C1 N5 O3 -140.40(15) . . . . ?
N3 C1 N5 O4 42.1(2) . . . . ?
N3 C1 N6 O1 -132.46(16) . . . . ?
N3 C1 N6 O2 46.7(2) . . . . ?
N5 C1 N3 N2 -121.38(16) . . . . ?
N5 C1 N3 N4 56.94(19) . . . . ?
N5 C1 N6 O1 106.31(17) . . . . ?
N5 C1 N6 O2 -74.55(18) . . . . ?
N6 C1 N3 N2 118.05(16) . . . . ?
N6 C1 N3 N4 -63.6(2) . . . . ?
N6 C1 N5 O3 -18.1(2) . . . . ?
N6 C1 N5 O4 164.43(15) . . . . ?

_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_nlg_7gtn_k
_database_code_depnum_ccdc_archive 'CCDC 2339223'
loop_
_audit_author_name
_audit_author_address
yxztwentyseven
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2024-03-11 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
_audit_creation_date             2024-03-05
_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         '2(C3 H10 N6), 2(C4 N12 O8), 0.5(C2 H12 O4)'
_chemical_formula_sum            'C15 H26 N36 O18'
_chemical_formula_weight         998.72
_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           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                   17.3785(17)
_cell_length_b                   11.5111(12)
_cell_length_c                   21.222(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.132(5)
_cell_angle_gamma                90
_cell_volume                     3932.5(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8903
_cell_measurement_temperature    218.00
_cell_measurement_theta_max      68.719
_cell_measurement_theta_min      4.498
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.826
_exptl_absorpt_coefficient_mu    1.329
_exptl_absorpt_correction_T_max  0.3097
_exptl_absorpt_correction_T_min  0.2021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1429 before and 0.0991 after correction.
The Ratio of minimum to maximum transmission is 0.6526.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14734
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        66.593
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         4.498
_diffrn_ambient_temperature      218.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_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                2714
_reflns_number_total             3356
_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         0.563
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.00032(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         3356
_refine_ls_number_restraints     268
_refine_ls_R_factor_all          0.1115
_refine_ls_R_factor_gt           0.0998
_refine_ls_restrained_S_all      0.931
_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)+(0.0268P)²+48.6526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2071
_refine_ls_wR_factor_ref         0.2132
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 N18A-C7A \\sim N18-C7 \\sim N17A-C7A \\sim N17-C7
 with sigma of 0.02
 O6A-N17A \\sim O6-N17 \\sim O5A-N17A \\sim O5-N17 \\sim O8-N18 \\sim O8A-N18A
\\sim O7-N18 \\sim O7A-N18A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O5 \\sim O6 \\sim C7 \\sim O7 \\sim O8 \\sim N17 \\sim N18 \\sim C7A \\sim N17A
\\sim O5A \\sim O8A \\sim N18A \\sim O7A \\sim O6A: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(C7A)=Sof(N17A)=Sof(O6A)=Sof(O5A)=Sof(O8A)=Sof(N18A)=Sof(O7A)=1-FVAR(1)
 Sof(O5)=Sof(O6)=Sof(C7)=Sof(O7)=Sof(O8)=Sof(N17)=Sof(N18)=FVAR(1)
 Fixed Sof: O10(0.5) H10(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) H9A(0.5)
 H9B(0.5)
5.a Free rotating group:
 O9(H9A,H9B)
5.b Rotating group:
 N11(H11A,H11B)
5.c Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B)
5.d Aromatic/amide H refined with riding coordinates:
 N8(H8)
5.e X=CH2 refined with riding coordinates:
 N7(H7A,H7B)
5.f Idealised Me refined as rotating group:
 N12(H12A,H12B,H12C), C8(H8A,H8B,H8C)
5.g Idealised tetrahedral OH refined as rotating group:
 O10(H10)
;
_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
C3 C 0.2329(3) 1.0907(6) 0.6812(3) 0.0505(14) Uani 1 1 d . . . . .
C4 C 0.1096(3) 1.1701(5) 0.6444(2) 0.0455(12) Uani 1 1 d . . . . .
O5 O -0.0739(6) 0.5059(8) 0.6236(5) 0.054(2) Uani 0.682(14) 1 d D U P A 1
C5 C 0.0200(3) 1.1852(6) 0.6014(3) 0.0529(14) Uani 1 1 d . . . . .
H5A H 0.013890 1.207413 0.555183 0.063 Uiso 1 1 calc R U . . .
H5B H -0.009576 1.111867 0.598910 0.063 Uiso 1 1 calc R U . . .
C6 C -0.2050(3) 0.7463(4) 0.5170(2) 0.0359(11) Uani 1 1 d . . . . .
O6 O 0.0413(5) 0.5250(7) 0.7128(3) 0.067(2) Uani 0.682(14) 1 d D U P A 1
N7 N 0.2946(3) 1.0217(5) 0.6887(3) 0.0685(16) Uani 1 1 d . . . . .
H7A H 0.342722 1.034161 0.720954 0.082 Uiso 1 1 calc R U . . .
H7B H 0.288008 0.962800 0.661401 0.082 Uiso 1 1 calc R U . . .
C7 C -0.0228(7) 0.6846(11) 0.6482(7) 0.043(3) Uani 0.682(14) 1 d D U P A 1
O7 O 0.0149(6) 0.8710(11) 0.6641(6) 0.060(3) Uani 0.682(14) 1 d D U P A 1
O8 O 0.0938(4) 0.7419(8) 0.7376(3) 0.058(2) Uani 0.682(14) 1 d D U P A 1
N8 N 0.2295(3) 1.1848(5) 0.7168(2) 0.0616(14) Uani 1 1 d . . . . .
H8 H 0.271944 1.211923 0.750559 0.074 Uiso 1 1 calc R U . . .
N9 N 0.1510(3) 1.2348(5) 0.6945(2) 0.0578(13) Uani 1 1 d . . . . .
N10 N 0.1552(2) 1.0811(4) 0.6336(2) 0.0389(10) Uani 1 1 d . . . . .
N11 N 0.1245(3) 1.0009(4) 0.5810(2) 0.0510(12) Uani 1 1 d . . . . .
H11A H 0.143733 1.017821 0.549592 0.061 Uiso 1 1 d R U . . .
H11B H 0.140725 0.931150 0.596322 0.061 Uiso 1 1 d R U . . .
N12 N -0.0157(3) 1.2765(4) 0.6312(3) 0.0576(13) Uani 1 1 d . . . . .
H12A H -0.010339 1.255472 0.673537 0.069 Uiso 1 1 calc R U . . .
H12B H -0.069924 1.285633 0.605298 0.069 Uiso 1 1 calc R U . . .
H12C H 0.011248 1.343867 0.632984 0.069 Uiso 1 1 calc R U . . .
N13 N -0.1670(3) 0.7319(4) 0.5828(2) 0.0462(11) Uani 1 1 d . . . . .
N14 N -0.0870(3) 0.7270(5) 0.5875(2) 0.0509(12) Uani 1 1 d . . . . .
N15 N -0.0783(3) 0.7363(5) 0.5284(2) 0.0514(12) Uani 1 1 d . . . . .
N16 N -0.1533(3) 0.7494(4) 0.4827(2) 0.0470(11) Uani 1 1 d . . . . .
N17 N -0.0163(6) 0.5676(11) 0.6630(5) 0.041(2) Uani 0.682(14) 1 d D U P A 1
N18 N 0.0320(5) 0.7684(10) 0.6850(4) 0.045(2) Uani 0.682(14) 1 d D U P A 1
O1 O 0.1938(2) 0.7581(4) 0.6363(2) 0.0576(11) Uani 1 1 d . . . . .
N1 N 0.0914(3) 0.5860(4) 0.5091(2) 0.0432(10) Uani 1 1 d . . . . .
C1 C 0.0433(3) 0.5115(4) 0.5225(2) 0.0392(11) Uani 1 1 d . . . . .
N2 N 0.1620(3) 0.5730(4) 0.5633(2) 0.0452(11) Uani 1 1 d . . . . .
O2 O 0.3062(2) 0.8018(4) 0.6173(2) 0.0624(11) Uani 1 1 d . . . . .
C2 C 0.2340(3) 0.6357(5) 0.5721(3) 0.0469(13) Uani 1 1 d . . . . .
O3 O 0.2594(3) 0.5071(4) 0.5040(2) 0.0607(11) Uani 1 1 d . . . . .
N3 N 0.1571(3) 0.4927(4) 0.6080(2) 0.0475(11) Uani 1 1 d . . . . .
O4 O 0.3379(2) 0.6611(4) 0.5321(2) 0.0572(11) Uani 1 1 d . . . . .
N4 N 0.0812(3) 0.4546(4) 0.5827(2) 0.0462(11) Uani 1 1 d . . . . .
N5 N 0.2459(3) 0.7361(4) 0.6094(2) 0.0510(12) Uani 1 1 d . . . . .
N6 N 0.2791(3) 0.6003(4) 0.5345(2) 0.0480(11) Uani 1 1 d . . . . .
C7A C -0.0126(16) 0.7362(19) 0.6455(13) 0.041(5) Uani 0.318(14) 1 d D U P A 2
N17A N 0.0081(10) 0.622(2) 0.6644(7) 0.036(4) Uani 0.318(14) 1 d D U P A 2
O6A O 0.0746(9) 0.603(2) 0.7138(7) 0.071(6) Uani 0.318(14) 1 d D U P A 2
O5A O -0.0421(11) 0.5403(16) 0.6368(9) 0.042(5) Uani 0.318(14) 1 d D U P A 2
O8A O 0.0974(8) 0.825(2) 0.7243(8) 0.076(7) Uani 0.318(14) 1 d D U P A 2
N18A N 0.0335(14) 0.834(2) 0.6720(12) 0.041(6) Uani 0.318(14) 1 d D U P A 2
O7A O -0.0058(16) 0.9244(17) 0.6494(12) 0.080(6) Uani 0.318(14) 1 d D U P A 2
O10 O 0.1555(6) 0.9916(9) 0.7841(5) 0.071(3) Uani 0.5 1 d . . P . .
H10 H 0.157158 0.920111 0.779686 0.107 Uiso 0.5 1 calc R U P . .
C8 C 0.1105(9) 1.0148(11) 0.8145(7) 0.068(4) Uani 0.5 1 d . . P . .
H8A H 0.063281 1.059479 0.785134 0.102 Uiso 0.5 1 calc R U P . .
H8B H 0.141218 1.059882 0.854741 0.102 Uiso 0.5 1 calc R U P . .
H8C H 0.091042 0.943407 0.827814 0.102 Uiso 0.5 1 calc R U P . .
O9 O 0.000000 1.1514(8) 0.750000 0.120(3) Uani 1 2 d GS TU P . .
H9A H 0.028276 1.210798 0.770890 0.180 Uiso 0.5 1 d G U P . .
H9B H 0.036059 1.106299 0.743916 0.180 Uiso 0.5 1 d G U P . .


_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
C3 N7 1.296(7) . ?
C3 N8 1.335(8) . ?
C3 N10 1.353(6) . ?
C4 C5 1.488(7) . ?
C4 N9 1.275(7) . ?
C4 N10 1.367(7) . ?
O5 N17 1.255(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 N12 1.478(7) . ?
C6 C6 1.456(9) 7_466 ?
C6 N13 1.312(6) . ?
C6 N16 1.353(6) . ?
O6 N17 1.251(9) . ?
N7 H7A 0.8700 . ?
N7 H7B 0.8700 . ?
C7 N14 1.435(13) . ?
C7 N17 1.378(12) . ?
C7 N18 1.373(10) . ?
O7 N18 1.256(10) . ?
O8 N18 1.262(8) . ?
N8 H8 0.8700 . ?
N8 N9 1.388(7) . ?
N10 N11 1.391(6) . ?
N11 H11A 0.8731 . ?
N11 H11B 0.8718 . ?
N12 H12A 0.9000 . ?
N12 H12B 0.9000 . ?
N12 H12C 0.9000 . ?
N13 N14 1.356(6) . ?
N14 N15 1.324(6) . ?
N14 C7A 1.41(2) . ?
N15 N16 1.308(6) . ?
O1 N5 1.265(6) . ?
N1 C1 1.301(7) . ?
N1 N2 1.337(6) . ?
C1 C1 1.471(10) 5_566 ?
C1 N4 1.365(6) . ?
N2 C2 1.395(7) . ?
N2 N3 1.350(6) . ?
O2 N5 1.251(6) . ?
C2 N5 1.371(7) . ?
C2 N6 1.374(7) . ?
O3 N6 1.233(6) . ?
N3 N4 1.300(6) . ?
O4 N6 1.255(6) . ?
C7A N17A 1.385(15) . ?
C7A N18A 1.372(17) . ?
N17A O6A 1.252(13) . ?
N17A O5A 1.265(14) . ?
O8A N18A 1.244(14) . ?
N18A O7A 1.239(14) . ?
O10 H10 0.8300 . ?
O10 C8 1.217(17) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
O9 H9A 0.8607 . ?
O9 H9A 0.86(19) 2_556 ?
O9 H9B 0.8604 . ?

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
N7 C3 N8 129.8(5) . . ?
N7 C3 N10 126.1(5) . . ?
N8 C3 N10 104.1(5) . . ?
N9 C4 C5 125.1(5) . . ?
N9 C4 N10 113.4(5) . . ?
N10 C4 C5 121.6(5) . . ?
C4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
N12 C5 C4 109.4(5) . . ?
N12 C5 H5A 109.8 . . ?
N12 C5 H5B 109.8 . . ?
N13 C6 C6 123.5(6) . 7_466 ?
N13 C6 N16 113.9(4) . . ?
N16 C6 C6 122.5(5) . 7_466 ?
C3 N7 H7A 120.0 . . ?
C3 N7 H7B 120.0 . . ?
H7A N7 H7B 120.0 . . ?
N17 C7 N14 120.4(7) . . ?
N18 C7 N14 114.2(9) . . ?
N18 C7 N17 125.3(10) . . ?
C3 N8 H8 123.5 . . ?
C3 N8 N9 113.0(5) . . ?
N9 N8 H8 123.5 . . ?
C4 N9 N8 102.5(5) . . ?
C3 N10 C4 107.0(4) . . ?
C3 N10 N11 128.8(5) . . ?
C4 N10 N11 124.2(4) . . ?
N10 N11 H11A 108.8 . . ?
N10 N11 H11B 109.9 . . ?
H11A N11 H11B 109.1 . . ?
C5 N12 H12A 109.5 . . ?
C5 N12 H12B 109.5 . . ?
C5 N12 H12C 109.5 . . ?
H12A N12 H12B 109.5 . . ?
H12A N12 H12C 109.5 . . ?
H12B N12 H12C 109.5 . . ?
C6 N13 N14 100.1(4) . . ?
N13 N14 C7 120.6(7) . . ?
N13 N14 C7A 129.6(12) . . ?
N15 N14 C7 123.3(7) . . ?
N15 N14 N13 114.1(4) . . ?
N15 N14 C7A 115.1(12) . . ?
N16 N15 N14 105.8(4) . . ?
N15 N16 C6 106.1(4) . . ?
O5 N17 C7 115.2(9) . . ?
O6 N17 O5 121.6(12) . . ?
O6 N17 C7 123.2(10) . . ?
O7 N18 C7 116.0(9) . . ?
O7 N18 O8 123.3(10) . . ?
O8 N18 C7 120.7(9) . . ?
C1 N1 N2 101.2(4) . . ?
N1 C1 C1 124.2(5) . 5_566 ?
N1 C1 N4 113.5(4) . . ?
N4 C1 C1 122.4(6) . 5_566 ?
N1 N2 C2 122.9(4) . . ?
N1 N2 N3 113.6(4) . . ?
N3 N2 C2 123.4(4) . . ?
N5 C2 N2 116.5(5) . . ?
N5 C2 N6 126.2(5) . . ?
N6 C2 N2 116.6(5) . . ?
N4 N3 N2 105.3(4) . . ?
N3 N4 C1 106.3(4) . . ?
O1 N5 C2 116.9(5) . . ?
O2 N5 O1 121.5(5) . . ?
O2 N5 C2 121.6(5) . . ?
O3 N6 C2 117.2(5) . . ?
O3 N6 O4 122.2(5) . . ?
O4 N6 C2 120.6(5) . . ?
N17A C7A N14 103.5(15) . . ?
N18A C7A N14 128.3(16) . . ?
N18A C7A N17A 128(2) . . ?
O6A N17A C7A 117.6(19) . . ?
O6A N17A O5A 121.3(19) . . ?
O5A N17A C7A 120.8(15) . . ?
O8A N18A C7A 119(2) . . ?
O7A N18A C7A 112(2) . . ?
O7A N18A O8A 126(3) . . ?
C8 O10 H10 109.5 . . ?
O10 C8 H8A 109.5 . . ?
O10 C8 H8B 109.5 . . ?
O10 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A O9 H9A 74.9 . 2_556 ?
H9A O9 H9B 135.2 . 2_556 ?
H9A O9 H9B 104.5 2_556 2_556 ?
H9A O9 H9B 104.5 . . ?
H9B O9 H9A 135.1 . 2_556 ?
H9B O9 H9B 105.7 . 2_556 ?

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
C3 N8 N9 C4 -1.4(7) . . . . ?
C5 C4 N9 N8 179.9(5) . . . . ?
C5 C4 N10 C3 -179.2(5) . . . . ?
C5 C4 N10 N11 2.8(8) . . . . ?
C6 C6 N13 N14 178.1(6) 7_466 . . . ?
C6 C6 N16 N15 -177.7(6) 7_466 . . . ?
C6 N13 N14 C7 -165.2(7) . . . . ?
C6 N13 N14 N15 -0.8(6) . . . . ?
C6 N13 N14 C7A 165.5(13) . . . . ?
N7 C3 N8 N9 -178.4(6) . . . . ?
N7 C3 N10 C4 179.1(6) . . . . ?
N7 C3 N10 N11 -3.0(10) . . . . ?
C7 N14 N15 N16 164.8(7) . . . . ?
N8 C3 N10 C4 -0.7(6) . . . . ?
N8 C3 N10 N11 177.2(5) . . . . ?
N9 C4 C5 N12 -7.5(8) . . . . ?
N9 C4 N10 C3 -0.2(7) . . . . ?
N9 C4 N10 N11 -178.2(5) . . . . ?
N10 C3 N8 N9 1.4(7) . . . . ?
N10 C4 C5 N12 171.4(5) . . . . ?
N10 C4 N9 N8 0.9(6) . . . . ?
N13 C6 N16 N15 0.0(6) . . . . ?
N13 N14 N15 N16 0.8(7) . . . . ?
N13 N14 C7A N17A 94.6(18) . . . . ?
N13 N14 C7A N18A -92(3) . . . . ?
N14 C7 N17 O5 -6.1(17) . . . . ?
N14 C7 N17 O6 175.5(10) . . . . ?
N14 C7 N18 O7 5.7(15) . . . . ?
N14 C7 N18 O8 -176.4(8) . . . . ?
N14 N15 N16 C6 -0.5(6) . . . . ?
N14 C7A N17A O6A 177.3(16) . . . . ?
N14 C7A N17A O5A -9(3) . . . . ?
N14 C7A N18A O8A 179(2) . . . . ?
N14 C7A N18A O7A 16(5) . . . . ?
N15 N14 C7A N17A -99.3(17) . . . . ?
N15 N14 C7A N18A 74(3) . . . . ?
N16 C6 N13 N14 0.5(6) . . . . ?
N17 C7 N14 N13 73.8(14) . . . . ?
N17 C7 N14 N15 -89.1(12) . . . . ?
N17 C7 N18 O7 -178.9(13) . . . . ?
N17 C7 N18 O8 -1.0(18) . . . . ?
N18 C7 N14 N13 -110.5(10) . . . . ?
N18 C7 N14 N15 86.5(11) . . . . ?
N18 C7 N17 O5 178.8(12) . . . . ?
N18 C7 N17 O6 0(2) . . . . ?
N1 C1 N4 N3 -1.5(6) . . . . ?
N1 N2 C2 N5 93.8(6) . . . . ?
N1 N2 C2 N6 -76.8(7) . . . . ?
N1 N2 N3 N4 -1.2(6) . . . . ?
C1 N1 N2 C2 179.6(5) . . . . ?
C1 N1 N2 N3 0.4(6) . . . . ?
C1 C1 N4 N3 178.0(6) 5_566 . . . ?
N2 N1 C1 C1 -178.8(6) . . . 5_566 ?
N2 N1 C1 N4 0.7(6) . . . . ?
N2 C2 N5 O1 4.9(7) . . . . ?
N2 C2 N5 O2 -176.2(5) . . . . ?
N2 C2 N6 O3 -10.3(7) . . . . ?
N2 C2 N6 O4 170.0(4) . . . . ?
N2 N3 N4 C1 1.5(5) . . . . ?
C2 N2 N3 N4 179.6(5) . . . . ?
N3 N2 C2 N5 -87.1(6) . . . . ?
N3 N2 C2 N6 102.3(6) . . . . ?
N5 C2 N6 O3 -179.9(5) . . . . ?
N5 C2 N6 O4 0.4(8) . . . . ?
N6 C2 N5 O1 174.6(5) . . . . ?
N6 C2 N5 O2 -6.6(8) . . . . ?
C7A N14 N15 N16 -167.5(11) . . . . ?
N17A C7A N18A O8A -9(5) . . . . ?
N17A C7A N18A O7A -173(3) . . . . ?
N18A C7A N17A O6A 4(4) . . . . ?
N18A C7A N17A O5A 178(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_cu_20231204_ys_nlg_89_7gt_0m
_database_code_depnum_ccdc_archive 'CCDC 2336256'
loop_
_audit_author_name
_audit_author_address
yxzten
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2024-02-29 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
_audit_creation_date             2023-12-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'12(C4 N12 O8), 21.731(H5 N2), 9(H2 O), 2(H10.672 N2.269 O2), 6(H2 O0.5)'
_chemical_formula_sum            'C48 H160 N192 O112'
_chemical_formula_weight         5219.67
_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           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                   32.7745(14)
_cell_length_b                   16.9448(7)
_cell_length_c                   17.7319(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.598(3)
_cell_angle_gamma                90
_cell_volume                     9843.7(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2990
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      67.882
_cell_measurement_theta_min      3.829
_shelx_estimated_absorpt_T_max   0.868
_shelx_estimated_absorpt_T_min   0.833
_exptl_absorpt_coefficient_mu    1.456
_exptl_absorpt_correction_T_max  0.3201
_exptl_absorpt_correction_T_min  0.2166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1078 before and 0.0671 after correction.
The Ratio of minimum to maximum transmission is 0.6767.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5376
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41398
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.436
_diffrn_reflns_theta_min         2.697
_diffrn_ambient_temperature      193.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_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                5153
_reflns_number_total             9031
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     963
_refine_ls_number_reflns         9031
_refine_ls_number_restraints     345
_refine_ls_R_factor_all          0.1461
_refine_ls_R_factor_gt           0.0945
_refine_ls_restrained_S_all      1.092
_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)+(0.0797P)²+42.0368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2183
_refine_ls_wR_factor_ref         0.2490
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups, All O(H,H,H) groups
2. Restrained distances
 H37B-H38C
 2 with sigma of 0.02
 H39B_$1-H41A
 2.2 with sigma of 0.02
 N20-C8 \\sim N20-C9A
 with sigma of 0.02
 N51-N43 \\sim N45-N46
 with sigma of 0.02
 N24-O15 \\sim N1A-O4A
 with sigma of 0.02
 N24-O16 \\sim N1A-O7A
 with sigma of 0.02
 N24-C8 \\sim N1A-C9A
 with sigma of 0.02
 N20-N24 \\sim N20-N1A
 with sigma of 0.04
 O15-O16 \\sim O4A-O7A
 with sigma of 0.04
 O15-C8 \\sim O4A-C9A
 with sigma of 0.04
 O16-C8 \\sim O7A-C9A
 with sigma of 0.04
 N24-O15 \\sim N44-O30
 with sigma of 0.02
 N24-O16 \\sim N44-O13
 with sigma of 0.02
 N24-C8 \\sim N44-C8
 with sigma of 0.02
 O15-O16 \\sim O30-O13
 with sigma of 0.04
 O15-C8 \\sim O30-C8
 with sigma of 0.04
 O16-C8 \\sim O13-C8
 with sigma of 0.04
 C9A-N1A \\sim C9A-N23
 with sigma of 0.02
 N1A-O7A \\sim N23-O14
 with sigma of 0.02
 N1A-O4A \\sim N23-O31
 with sigma of 0.02
 C9A-O7A \\sim C9A-O14
 with sigma of 0.04
 C9A-O4A \\sim C9A-O31
 with sigma of 0.04
 O7A-O4A \\sim O14-O31
 with sigma of 0.04
 N24-C8 \\sim N44-C9A \\sim N23-C8 \\sim N1A-C9A
 with sigma of 0.02
 N50A-N49 \\sim N49A-N50
 with sigma of 0.02
 N47-N48 \\sim N48A-N47A
 with sigma of 0.02
 N49A-N50A \\sim N50-N49
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C8 \\sim O14 \\sim O15 \\sim O16 \\sim N23 \\sim N24 \\sim O31 \\sim N1A \\sim
O4A \\sim O7A \\sim C9A \\sim O13 \\sim O30 \\sim N44: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
N51 \\sim N46: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
N49 \\sim N50 \\sim N49A \\sim N50A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
N47 \\sim N48 \\sim N47A \\sim N48A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(N46) \\sim Ueq, Uanis(N43) \\sim Ueq, Uanis(N45) \\sim Ueq, Uanis(N51)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(N1A)=Sof(O4A)=Sof(O7A)=Sof(C9A)=Sof(O13)=Sof(O30)=Sof(N44)=Sof(N49A)=
 Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(N50A)=Sof(H50C)=Sof(H50D)=Sof(N43)=Sof(H43A)=
 Sof(H43B)=Sof(H43C)=Sof(N51)=Sof(H51A)=Sof(H51B)=Sof(N47A)=Sof(H47D)=Sof(H47E)=
 Sof(H47F)=Sof(N48A)=Sof(H48C)=Sof(H48D)=1-FVAR(1)
 Sof(C8)=Sof(O14)=Sof(O15)=Sof(O16)=Sof(N23)=Sof(N24)=Sof(O31)=Sof(N47)=
 Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(N48)=Sof(H48A)=Sof(H48B)=Sof(N49)=Sof(H49A)=
 Sof(H49B)=Sof(H49C)=Sof(N50)=Sof(H50A)=Sof(H50B)=Sof(N45)=Sof(H45A)=Sof(H45B)=
 Sof(N46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(1)
 Fixed Sof: O26(0.5) H26A(0.5) H29B(0.5) O28(0.5) H28A(0.5) H28B(0.5)
 O26A(0.25) H26C(0.5) H26D(0.5) O28A(0.5) H28C(0.5) H28D(0.5) O27A(0.25)
 H27C(0.25) H27D(0.25) H26B(0.5)
5.a Everything fixed:
 H26A, H29A, H29B, H26C, H26D, H27A, H27B, H27C, H27D, H26B
5.b Free rotating group:
 O28(H28A,H28B), O28A(H28C,H28D), O25(H25A,H25B)
5.c Rotating group:
 N41(H41A,H41B), N48(H48A,H48B), N50(H50A,H50B), N50A(H50C,H50D), N51(H51A,
 H51B), N45(H45A,H45B), N37(H37A,H37B), N48A(H48C,H48D), N40(H40A,H40B)
5.d Idealised Me refined as rotating group:
 N42(H42A,H42B,H42C), N47(H47A,H47B,H47C), N49(H49A,H49B,H49C), N49A(H49D,H49E,
 H49F), N43(H43A,H43B,H43C), N46(H46A,H46B,H46C), N38(H38A,H38B,H38C),
 N47A(H47D,H47E,H47F), N39(H39A,H39B,H39C)
;
_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
C5 C 1.14826(16) 0.2415(3) 0.6027(3) 0.0522(14) Uani 1 1 d . . . . .
C6 C 1.12514(15) 0.2331(3) 0.7904(3) 0.0475(13) Uani 1 1 d . . . . .
C7 C 1.12898(17) 0.2512(3) 0.8687(3) 0.0511(13) Uani 1 1 d . . . . .
O9 O 1.09526(12) 0.3212(3) 0.5790(2) 0.0652(11) Uani 1 1 d . . . . .
O10 O 1.13889(12) 0.3049(3) 0.4908(2) 0.0637(11) Uani 1 1 d . . . . .
O11 O 1.20714(13) 0.2321(3) 0.5364(2) 0.0653(11) Uani 1 1 d . . . . .
O12 O 1.20275(14) 0.1713(3) 0.6441(3) 0.0752(13) Uani 1 1 d . . . . .
N13 N 1.12714(14) 0.2911(3) 0.5559(3) 0.0518(11) Uani 1 1 d . . . . .
N14 N 1.18790(15) 0.2134(3) 0.5931(3) 0.0578(12) Uani 1 1 d . . . . .
N15 N 1.13287(14) 0.2303(3) 0.6754(3) 0.0521(11) Uani 1 1 d . . . . .
N16 N 1.14866(14) 0.2650(3) 0.7379(3) 0.0528(11) Uani 1 1 d . . . . .
N17 N 1.10254(14) 0.1794(3) 0.6889(3) 0.0505(11) Uani 1 1 d . . . . .
N18 N 1.09719(13) 0.1822(3) 0.7614(3) 0.0491(11) Uani 1 1 d . . . . .
N19 N 1.10837(19) 0.2201(4) 0.9202(3) 0.089(2) Uani 1 1 d . . . . .
N20 N 1.12292(19) 0.2532(4) 0.9827(3) 0.086(2) Uani 1 1 d D . . . .
N21 N 1.1526(2) 0.3036(4) 0.9707(3) 0.0796(17) Uani 1 1 d . . . . .
N22 N 1.15789(18) 0.3042(3) 0.8974(3) 0.0696(15) Uani 1 1 d . . . . .
N41 N 1.13146(16) 0.2932(3) 1.3021(3) 0.0646(14) Uani 1 1 d . . . . .
H41A H 1.142892 0.281136 1.259236 0.078 Uiso 1 1 d DR U . . .
H41B H 1.115226 0.334245 1.295089 0.078 Uiso 1 1 d R U . . .
N42 N 1.1080(2) 0.2300(4) 1.3264(4) 0.100(2) Uani 1 1 d . . . . .
H42A H 1.086198 0.223104 1.294099 0.120 Uiso 1 1 calc R U . . .
H42B H 1.098976 0.240155 1.373500 0.120 Uiso 1 1 calc R U . . .
H42C H 1.123430 0.185334 1.327458 0.120 Uiso 1 1 calc R U . . .
C8 C 1.1008(3) 0.2553(7) 1.0487(6) 0.065(2) Uani 0.567(4) 1 d D U P A 1
O14 O 1.1078(3) 0.1932(6) 1.1619(5) 0.086(2) Uani 0.567(4) 1 d D U P A 1
O15 O 1.0467(3) 0.3219(5) 1.0026(5) 0.079(2) Uani 0.567(4) 1 d D U P A 1
O16 O 1.0417(3) 0.2642(6) 1.1139(5) 0.089(3) Uani 0.567(4) 1 d D U P A 1
N23 N 1.1209(3) 0.2061(6) 1.0955(6) 0.066(2) Uani 0.567(4) 1 d D U P A 1
N24 N 1.0609(6) 0.2774(16) 1.0561(12) 0.073(3) Uani 0.567(4) 1 d D U P A 1
O31 O 1.1550(5) 0.1744(9) 1.0799(7) 0.076(3) Uani 0.567(4) 1 d D U P A 1
N1A N 1.1501(6) 0.1843(14) 1.1037(8) 0.059(3) Uani 0.433(4) 1 d D U P A 2
O4A O 1.1830(4) 0.1641(7) 1.0687(6) 0.074(3) Uani 0.433(4) 1 d D U P A 2
O7A O 1.1483(3) 0.1699(6) 1.1729(5) 0.064(2) Uani 0.433(4) 1 d D U P A 2
C9A C 1.1214(4) 0.2209(11) 1.0591(8) 0.063(3) Uani 0.433(4) 1 d D U P A 2
O13 O 1.0728(4) 0.2169(8) 1.1537(6) 0.093(3) Uani 0.433(4) 1 d D U P A 2
O30 O 1.0645(8) 0.2902(18) 1.0504(15) 0.083(4) Uani 0.433(4) 1 d D U P A 2
N44 N 1.0853(4) 0.2408(8) 1.0921(7) 0.073(2) Uani 0.433(4) 1 d D U P A 2
O1 O 1.07736(16) 0.1455(3) 0.4835(3) 0.0855(16) Uani 1 1 d . . . . .
N1 N 1.05785(15) 0.0908(3) 0.4532(3) 0.0576(12) Uani 1 1 d . . . . .
C1 C 1.06421(15) 0.0170(3) 0.4818(3) 0.0423(12) Uani 1 1 d . . . . .
O2 O 1.03396(14) 0.1029(3) 0.3987(3) 0.0783(14) Uani 1 1 d . . . . .
N2 N 1.04164(13) -0.0492(3) 0.4622(3) 0.0482(11) Uani 1 1 d . . . . .
C2 C 1.12245(13) 0.0025(3) 0.6424(3) 0.0346(10) Uani 1 1 d . . . . .
O3 O 1.01359(12) -0.0468(3) 0.4143(2) 0.0690(12) Uani 1 1 d . . . . .
N3 N 1.09369(12) 0.0086(3) 0.5384(2) 0.0413(10) Uani 1 1 d . . . . .
C3 C 1.13102(14) -0.0023(3) 0.7231(3) 0.0360(10) Uani 1 1 d . . . . .
O4 O 1.05074(14) -0.1113(3) 0.4968(3) 0.0691(12) Uani 1 1 d . . . . .
N4 N 1.13385(12) 0.0116(3) 0.5253(2) 0.0510(12) Uani 1 1 d . . . . .
C4 C 1.18979(15) 0.0041(3) 0.8834(3) 0.0455(13) Uani 1 1 d . . . . .
O5 O 1.19299(14) 0.1335(3) 0.8637(3) 0.0710(12) Uani 1 1 d . . . . .
N5 N 1.15245(12) 0.0075(3) 0.5915(2) 0.0459(11) Uani 1 1 d . . . . .
O6 O 1.23712(13) 0.0811(3) 0.9431(3) 0.0791(14) Uani 1 1 d . . . . .
N6 N 1.08552(12) 0.0035(3) 0.6123(2) 0.0391(9) Uani 1 1 d . . . . .
O7 O 1.18740(17) -0.1270(3) 0.8876(3) 0.0810(14) Uani 1 1 d . . . . .
N7 N 1.16771(11) 0.0036(3) 0.7539(2) 0.0391(9) Uani 1 1 d . . . . .
O8 O 1.22743(16) -0.0666(3) 0.9692(3) 0.0901(17) Uani 1 1 d . . . . .
N8 N 1.15973(12) 0.0001(3) 0.8271(2) 0.0397(9) Uani 1 1 d . . . . .
N9 N 1.12004(12) -0.0087(3) 0.8402(2) 0.0512(12) Uani 1 1 d . . . . .
N10 N 1.10129(12) -0.0107(3) 0.7743(2) 0.0468(11) Uani 1 1 d . . . . .
N11 N 1.20728(13) 0.0755(3) 0.8987(3) 0.0547(12) Uani 1 1 d . . . . .
N12 N 1.20264(17) -0.0661(4) 0.9161(3) 0.0637(14) Uani 1 1 d . . . . .
O26 O 1.0331(7) 0.1975(10) 1.2537(8) 0.172(8) Uani 0.5 1 d . . P B 1
H26A H 1.053730 0.220660 1.244150 0.258 Uiso 0.5 1 d . U P C 1
N47 N 1.0110(3) 0.2324(6) 0.8688(6) 0.067(2) Uani 0.567(4) 1 d D U P A 1
H47A H 1.006761 0.209336 0.822869 0.080 Uiso 0.567(4) 1 calc R U P A 1
H47B H 1.034897 0.214472 0.889869 0.080 Uiso 0.567(4) 1 calc R U P A 1
H47C H 1.012341 0.285679 0.863091 0.080 Uiso 0.567(4) 1 calc R U P A 1
N48 N 0.9786(3) 0.2133(8) 0.9159(7) 0.067(3) Uani 0.567(4) 1 d D U P A 1
H48A H 0.980045 0.241198 0.958044 0.081 Uiso 0.567(4) 1 d R U P A 1
H48B H 0.979208 0.162526 0.927471 0.081 Uiso 0.567(4) 1 d R U P A 1
N49 N 0.9522(3) 0.3695(6) 1.0659(6) 0.065(3) Uani 0.567(4) 1 d D U P A 1
H49A H 0.929508 0.374201 1.035551 0.078 Uiso 0.567(4) 1 calc R U P A 1
H49B H 0.973230 0.396273 1.045071 0.078 Uiso 0.567(4) 1 calc R U P A 1
H49C H 0.947220 0.389989 1.112126 0.078 Uiso 0.567(4) 1 calc R U P A 1
N50 N 0.9627(5) 0.2899(7) 1.0732(10) 0.086(4) Uani 0.567(4) 1 d D U P A 1
H50A H 0.945150 0.266871 1.103858 0.103 Uiso 0.567(4) 1 d R U P A 1
H50B H 0.960888 0.265890 1.028587 0.103 Uiso 0.567(4) 1 d R U P A 1
N49A N 0.9836(6) 0.2952(12) 1.1063(13) 0.113(5) Uani 0.433(4) 1 d D U P A 2
H49D H 0.978172 0.267922 1.149037 0.136 Uiso 0.433(4) 1 calc R U P A 2
H49E H 0.999195 0.338073 1.118176 0.136 Uiso 0.433(4) 1 calc R U P A 2
H49F H 0.997170 0.263564 1.074031 0.136 Uiso 0.433(4) 1 calc R U P A 2
N50A N 0.9474(6) 0.3197(16) 1.0723(17) 0.105(5) Uani 0.433(4) 1 d D U P A 2
H50C H 0.924904 0.309150 1.102013 0.126 Uiso 0.433(4) 1 d R U P A 2
H50D H 0.939615 0.298731 1.025002 0.126 Uiso 0.433(4) 1 d R U P A 2
C9 C 1.06018(15) 0.4719(3) 0.7371(3) 0.0438(12) Uani 1 1 d . . . . .
C10 C 1.11876(14) 0.4814(3) 0.8985(3) 0.0441(12) Uani 1 1 d . . . . .
C11 C 1.12687(14) 0.4835(3) 0.9793(3) 0.0411(12) Uani 1 1 d . . . . .
C12 C 1.18450(14) 0.4796(3) 1.1421(3) 0.0395(11) Uani 1 1 d . . . . .
O17 O 1.01846(12) 0.3940(2) 0.6632(2) 0.0583(10) Uani 1 1 d . . . . .
O18 O 1.05872(13) 0.3394(3) 0.7479(3) 0.0688(12) Uani 1 1 d . . . . .
O19 O 1.01940(11) 0.5488(2) 0.6610(2) 0.0529(10) Uani 1 1 d . . . . .
O20 O 1.05953(13) 0.6032(3) 0.7448(3) 0.0666(12) Uani 1 1 d . . . . .
O21 O 1.19182(12) 0.6093(2) 1.1246(2) 0.0573(10) Uani 1 1 d . . . . .
O22 O 1.23005(12) 0.5543(2) 1.2110(2) 0.0552(10) Uani 1 1 d . . . . .
O23 O 1.17638(16) 0.3491(2) 1.1480(3) 0.0756(14) Uani 1 1 d . . . . .
O24 O 1.21977(15) 0.4034(2) 1.2271(2) 0.0721(13) Uani 1 1 d . . . . .
N25 N 1.04514(13) 0.4000(3) 0.7143(3) 0.0498(11) Uani 1 1 d . . . . .
N26 N 1.04521(12) 0.5437(3) 0.7118(2) 0.0449(10) Uani 1 1 d . . . . .
N27 N 1.09021(12) 0.4735(3) 0.7944(2) 0.0487(11) Uani 1 1 d . . . . .
N28 N 1.12978(13) 0.4795(3) 0.7807(2) 0.0587(14) Uani 1 1 d . . . . .
N29 N 1.14828(13) 0.4846(3) 0.8464(2) 0.0551(13) Uani 1 1 d . . . . .
N30 N 1.08191(12) 0.4749(3) 0.8680(2) 0.0482(11) Uani 1 1 d . . . . .
N31 N 1.16393(12) 0.4832(3) 1.0113(2) 0.0427(10) Uani 1 1 d . . . . .
N32 N 1.15524(11) 0.4815(3) 1.0844(2) 0.0394(9) Uani 1 1 d . . . . .
N33 N 1.11498(13) 0.4785(3) 1.0971(2) 0.0518(12) Uani 1 1 d . . . . .
N34 N 1.09674(12) 0.4807(3) 1.0306(2) 0.0473(11) Uani 1 1 d . . . . .
N35 N 1.20303(12) 0.5504(3) 1.1613(2) 0.0417(10) Uani 1 1 d . . . . .
N36 N 1.19410(15) 0.4085(3) 1.1747(3) 0.0536(12) Uani 1 1 d . . . . .
N43 N 1.2424(5) 0.2646(9) 0.7551(12) 0.079(5) Uani 0.433(4) 1 d D U P A 2
H43A H 1.226812 0.301449 0.730413 0.095 Uiso 0.433(4) 1 calc R U P A 2
H43B H 1.227976 0.243532 0.793366 0.095 Uiso 0.433(4) 1 calc R U P A 2
H43C H 1.249142 0.225730 0.722314 0.095 Uiso 0.433(4) 1 calc R U P A 2
N51 N 1.2791(6) 0.3013(14) 0.7855(13) 0.114(7) Uani 0.433(4) 1 d D U P A 2
H51A H 1.298131 0.265374 0.796155 0.137 Uiso 0.433(4) 1 d R U P A 2
H51B H 1.288983 0.335232 0.752379 0.137 Uiso 0.433(4) 1 d R U P A 2
O29 O 1.000000 0.1473(5) 0.750000 0.177(6) Uani 1 2 d S T P . .
H29A H 0.992870 0.098620 0.747600 0.265 Uiso 1 1 d . U . . .
H29B H 0.993720 0.167960 0.706610 0.265 Uiso 0.5 1 d . U P . .
O28 O 1.0101(3) -0.0089(10) 0.7341(6) 0.083(3) Uani 0.5 1 d G . P D -1
H28A H 1.007992 0.042154 0.730222 0.125 Uiso 0.5 1 d G U P D -1
H28B H 1.034797 -0.016704 0.751702 0.125 Uiso 0.5 1 d G U P D -1
N45 N 1.2678(5) 0.2921(9) 0.7474(8) 0.084(4) Uani 0.567(4) 1 d D U P A 1
H45A H 1.258366 0.263227 0.708549 0.101 Uiso 0.567(4) 1 d R U P A 1
H45B H 1.262887 0.342686 0.737301 0.101 Uiso 0.567(4) 1 d R U P A 1
N46 N 1.2477(4) 0.2694(6) 0.8160(7) 0.075(3) Uani 0.567(4) 1 d D U P A 1
H46A H 1.234401 0.222791 0.808435 0.090 Uiso 0.567(4) 1 calc R U P A 1
H46B H 1.229458 0.307338 0.828484 0.090 Uiso 0.567(4) 1 calc R U P A 1
H46C H 1.266684 0.263770 0.854052 0.090 Uiso 0.567(4) 1 calc R U P A 1
N37 N 1.25610(14) 0.5110(3) 0.8571(3) 0.0539(12) Uani 1 1 d . . . . .
H37A H 1.267866 0.500616 0.814002 0.065 Uiso 1 1 d R U . . .
H37B H 1.282454 0.501877 0.884693 0.065 Uiso 1 1 d DR U . . .
N38 N 1.24090(15) 0.4386(3) 0.8889(3) 0.0640(14) Uani 1 1 d . . . . .
H38A H 1.214500 0.431197 0.873240 0.077 Uiso 1 1 calc R U . . .
H38B H 1.242277 0.441688 0.940162 0.077 Uiso 1 1 calc R U . . .
H38C H 1.256336 0.397380 0.873390 0.077 Uiso 1 1 calc DR U . . .
N47A N 1.0080(5) 0.2534(9) 0.9246(9) 0.082(4) Uani 0.433(4) 1 d D U P A 2
H47D H 1.025004 0.283936 0.897302 0.099 Uiso 0.433(4) 1 calc R U P A 2
H47E H 1.022385 0.212977 0.946175 0.099 Uiso 0.433(4) 1 calc R U P A 2
H47F H 0.996681 0.283154 0.961296 0.099 Uiso 0.433(4) 1 calc R U P A 2
N48A N 0.9769(5) 0.2227(11) 0.8768(9) 0.072(4) Uani 0.433(4) 1 d D U P A 2
H48C H 0.958803 0.196517 0.903376 0.087 Uiso 0.433(4) 1 d R U P A 2
H48D H 0.964250 0.261821 0.852350 0.087 Uiso 0.433(4) 1 d R U P A 2
N39 N 1.20517(15) 0.7042(3) 0.8861(3) 0.0584(12) Uani 1 1 d . . . . .
H39A H 1.202418 0.745616 0.918147 0.070 Uiso 1 1 calc R U . . .
H39B H 1.181198 0.696084 0.860082 0.070 Uiso 1 1 calc R U . . .
H39C H 1.225214 0.714908 0.853078 0.070 Uiso 1 1 calc R U . . .
N40 N 1.21565(15) 0.6350(3) 0.9282(3) 0.0548(12) Uani 1 1 d . . . . .
H40A H 1.197856 0.628041 0.964120 0.066 Uiso 1 1 d R U . . .
H40B H 1.214905 0.593870 0.897690 0.066 Uiso 1 1 d R U . . .
O26A O 1.000000 0.2659(10) 1.250000 0.184(14) Uani 0.5 2 d S T P E 2
H26C H 1.015180 0.224520 1.254440 0.276 Uiso 0.5 1 d . U P F 2
H26D H 0.978620 0.250860 1.224030 0.276 Uiso 0.5 1 d . U P G 2
O27 O 1.250000 0.250000 1.000000 0.219(9) Uani 1 2 d S . P H 1
H27A H 1.250100 0.273430 1.043610 0.328 Uiso 1 1 d . U . I 1
H27B H 1.231850 0.275490 0.972810 0.328 Uiso 1 1 d . U . J 1
O28A O 1.0155(5) -0.0653(10) 0.7194(8) 0.107(5) Uani 0.5 1 d G . P K -2
H28C H 1.025080 -0.113064 0.718648 0.161 Uiso 0.5 1 d G U P K -2
H28D H 1.014792 -0.050568 0.672405 0.161 Uiso 0.5 1 d G U P K -2
O27A O 1.2293(8) 0.273(2) 1.0623(15) 0.133(12) Uani 0.25 1 d . . P L 2
H27C H 1.246910 0.289320 1.100520 0.199 Uiso 0.25 1 d . U P M 2
H27D H 1.205000 0.287610 1.077590 0.199 Uiso 0.25 1 d . U P N 2
O25 O 1.00497(16) 0.4601(4) 0.9874(3) 0.0961(18) Uani 1 1 d G . . O -1
H25A H 1.030660 0.446943 0.990428 0.144 Uiso 1 1 d G U . O -1
H25B H 0.998270 0.454596 0.939827 0.144 Uiso 1 1 d G U . O -1
H26B H 1.027700 0.160670 1.222320 0.144 Uiso 0.5 1 d . U P P 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
C5 N13 1.358(7) . ?
C5 N14 1.398(7) . ?
C5 N15 1.409(7) . ?
C6 C7 1.423(8) . ?
C6 N16 1.339(7) . ?
C6 N18 1.350(7) . ?
C7 N19 1.266(8) . ?
C7 N22 1.391(7) . ?
O9 N13 1.242(6) . ?
O10 N13 1.250(6) . ?
O11 N14 1.242(6) . ?
O12 N14 1.241(6) . ?
N15 N16 1.345(6) . ?
N15 N17 1.343(6) . ?
N17 N18 1.302(6) . ?
N19 N20 1.320(7) . ?
N20 N21 1.317(8) . ?
N20 C8 1.395(12) . ?
N20 C9A 1.464(14) . ?
N21 N22 1.316(8) . ?
N41 H41A 0.8808 . ?
N41 H41B 0.8820 . ?
N41 N42 1.395(8) . ?
N42 H42A 0.9100 . ?
N42 H42B 0.9100 . ?
N42 H42C 0.9100 . ?
C8 N23 1.337(12) . ?
C8 N24 1.369(16) . ?
O14 N23 1.283(11) . ?
O15 N24 1.290(18) . ?
O16 N24 1.238(15) . ?
N23 O31 1.276(15) . ?
N1A O4A 1.306(19) . ?
N1A O7A 1.254(14) . ?
N1A C9A 1.360(16) . ?
C9A N44 1.376(13) . ?
O13 N44 1.245(13) . ?
O30 N44 1.30(2) . ?
O1 N1 1.240(7) . ?
N1 C1 1.362(7) . ?
N1 O2 1.244(6) . ?
C1 N2 1.383(7) . ?
C1 N3 1.381(6) . ?
N2 O3 1.235(5) . ?
N2 O4 1.251(6) . ?
C2 C3 1.454(6) . ?
C2 N5 1.356(6) . ?
C2 N6 1.309(6) . ?
N3 N4 1.344(5) . ?
N3 N6 1.348(5) . ?
C3 N7 1.311(6) . ?
C3 N10 1.357(6) . ?
N4 N5 1.308(6) . ?
C4 N8 1.384(6) . ?
C4 N11 1.364(8) . ?
C4 N12 1.384(7) . ?
O5 N11 1.246(6) . ?
O6 N11 1.242(6) . ?
O7 N12 1.247(7) . ?
N7 N8 1.331(5) . ?
O8 N12 1.226(7) . ?
N8 N9 1.336(5) . ?
N9 N10 1.305(6) . ?
O26 H26A 0.8048 . ?
O26 H26D 1.06(2) 2_757 ?
O26 H26B 0.8516 . ?
N47 H47A 0.9100 . ?
N47 H47B 0.9100 . ?
N47 H47C 0.9100 . ?
N47 N48 1.407(12) . ?
N48 H48A 0.8843 . ?
N48 H48B 0.8837 . ?
N49 H49A 0.9100 . ?
N49 H49B 0.9100 . ?
N49 H49C 0.9100 . ?
N49 N50 1.397(14) . ?
N50 H50A 0.8912 . ?
N50 H50B 0.8906 . ?
N49A H49D 0.9100 . ?
N49A H49E 0.9100 . ?
N49A H49F 0.9100 . ?
N49A N50A 1.377(17) . ?
N50A H50C 0.9361 . ?
N50A H50D 0.9395 . ?
C9 N25 1.371(7) . ?
C9 N26 1.381(7) . ?
C9 N27 1.395(6) . ?
C10 C11 1.452(7) . ?
C10 N29 1.357(6) . ?
C10 N30 1.314(6) . ?
C11 N31 1.326(6) . ?
C11 N34 1.362(6) . ?
C12 N32 1.384(6) . ?
C12 N35 1.383(6) . ?
C12 N36 1.369(7) . ?
O17 N25 1.246(6) . ?
O18 N25 1.262(6) . ?
O19 N26 1.221(5) . ?
O20 N26 1.250(6) . ?
O21 N35 1.242(5) . ?
O22 N35 1.233(5) . ?
O23 N36 1.248(6) . ?
O24 N36 1.238(5) . ?
N27 N28 1.330(6) . ?
N27 N30 1.340(6) . ?
N28 N29 1.300(6) . ?
N31 N32 1.334(5) . ?
N32 N33 1.346(6) . ?
N33 N34 1.307(6) . ?
N43 H43A 0.9100 . ?
N43 H43B 0.9100 . ?
N43 H43C 0.9100 . ?
N43 N51 1.447(16) . ?
N51 H51A 0.8880 . ?
N51 H51B 0.8896 . ?
O29 H29A 0.858(9) 2_756 ?
O29 H29A 0.8581 . ?
O29 H29B 0.8649 . ?
O29 H29B 0.865(4) 2_756 ?
O28 H28A 0.8700 . ?
O28 H28B 0.8684 . ?
N45 H45A 0.8926 . ?
N45 H45B 0.8899 . ?
N45 N46 1.450(13) . ?
N46 H46A 0.9100 . ?
N46 H46B 0.9100 . ?
N46 H46C 0.9100 . ?
N37 H37A 0.8835 . ?
N37 H37B 0.9931 . ?
N37 N38 1.445(7) . ?
N38 H38A 0.9100 . ?
N38 H38B 0.9100 . ?
N38 H38C 0.9100 . ?
N47A H47D 0.9100 . ?
N47A H47E 0.9100 . ?
N47A H47F 0.9100 . ?
N47A N48A 1.406(15) . ?
N48A H48C 0.8878 . ?
N48A H48D 0.8883 . ?
N39 H39A 0.9100 . ?
N39 H39B 0.9100 . ?
N39 H39C 0.9100 . ?
N39 N40 1.426(6) . ?
N40 H40A 0.8838 . ?
N40 H40B 0.8823 . ?
O26A H26C 0.863(14) 2_757 ?
O26A H26C 0.8626 . ?
O26A H26D 0.8662 . ?
O26A H26D 0.866(5) 2_757 ?
O27 H27A 0.8692 . ?
O27 H27A 0.8692 7_757 ?
O27 H27B 0.8700 7_757 ?
O27 H27B 0.8700 . ?
O28A H28C 0.8690 . ?
O28A H28D 0.8695 . ?
O27A H27C 0.9185 . ?
O27A H27D 0.8830 . ?
O25 H25A 0.8711 . ?
O25 H25B 0.8706 . ?

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
N13 C5 N14 126.5(5) . . ?
N13 C5 N15 116.9(5) . . ?
N14 C5 N15 115.1(5) . . ?
N16 C6 C7 123.7(5) . . ?
N16 C6 N18 113.0(5) . . ?
N18 C6 C7 123.3(5) . . ?
N19 C7 C6 125.4(5) . . ?
N19 C7 N22 112.1(5) . . ?
N22 C7 C6 122.4(5) . . ?
O9 N13 C5 118.2(5) . . ?
O9 N13 O10 120.8(5) . . ?
O10 N13 C5 121.1(5) . . ?
O11 N14 C5 120.4(5) . . ?
O12 N14 C5 116.9(5) . . ?
O12 N14 O11 122.6(5) . . ?
N16 N15 C5 123.7(5) . . ?
N17 N15 C5 122.4(5) . . ?
N17 N15 N16 113.7(4) . . ?
C6 N16 N15 100.5(4) . . ?
N18 N17 N15 105.9(4) . . ?
N17 N18 C6 106.9(4) . . ?
C7 N19 N20 104.0(5) . . ?
N19 N20 C8 122.1(7) . . ?
N19 N20 C9A 126.7(9) . . ?
N21 N20 N19 113.0(6) . . ?
N21 N20 C8 121.5(7) . . ?
N21 N20 C9A 115.9(8) . . ?
N22 N21 N20 106.4(5) . . ?
N21 N22 C7 104.5(5) . . ?
H41A N41 H41B 109.3 . . ?
N42 N41 H41A 109.9 . . ?
N42 N41 H41B 108.3 . . ?
N41 N42 H42A 109.5 . . ?
N41 N42 H42B 109.5 . . ?
N41 N42 H42C 109.5 . . ?
H42A N42 H42B 109.5 . . ?
H42A N42 H42C 109.5 . . ?
H42B N42 H42C 109.5 . . ?
N23 C8 N20 104.2(8) . . ?
N23 C8 N24 124.5(12) . . ?
N24 C8 N20 127.4(12) . . ?
O14 N23 C8 120.3(10) . . ?
O31 N23 C8 123.2(11) . . ?
O31 N23 O14 116.3(11) . . ?
O15 N24 C8 114.6(13) . . ?
O16 N24 C8 122.6(15) . . ?
O16 N24 O15 122.2(15) . . ?
O4A N1A C9A 114.2(13) . . ?
O7A N1A O4A 118.5(15) . . ?
O7A N1A C9A 127.4(15) . . ?
N1A C9A N20 131.9(12) . . ?
N1A C9A N44 117.0(13) . . ?
N44 C9A N20 110.7(10) . . ?
O13 N44 C9A 126.9(13) . . ?
O13 N44 O30 122.0(16) . . ?
O30 N44 C9A 111.2(15) . . ?
O1 N1 C1 116.9(5) . . ?
O1 N1 O2 121.3(5) . . ?
O2 N1 C1 121.8(5) . . ?
N1 C1 N2 125.1(5) . . ?
N1 C1 N3 117.5(5) . . ?
N3 C1 N2 117.2(5) . . ?
O3 N2 C1 122.0(5) . . ?
O3 N2 O4 121.9(5) . . ?
O4 N2 C1 116.2(4) . . ?
N5 C2 C3 122.4(4) . . ?
N6 C2 C3 123.6(4) . . ?
N6 C2 N5 114.0(4) . . ?
N4 N3 C1 122.6(4) . . ?
N4 N3 N6 113.1(4) . . ?
N6 N3 C1 124.0(4) . . ?
N7 C3 C2 123.8(4) . . ?
N7 C3 N10 113.4(4) . . ?
N10 C3 C2 122.8(4) . . ?
N5 N4 N3 106.1(4) . . ?
N11 C4 N8 118.2(5) . . ?
N11 C4 N12 123.9(5) . . ?
N12 C4 N8 117.6(5) . . ?
N4 N5 C2 105.8(4) . . ?
C2 N6 N3 101.0(4) . . ?
C3 N7 N8 101.5(4) . . ?
N7 N8 C4 123.0(4) . . ?
N7 N8 N9 113.1(4) . . ?
N9 N8 C4 123.8(4) . . ?
N10 N9 N8 106.5(4) . . ?
N9 N10 C3 105.5(4) . . ?
O5 N11 C4 116.8(4) . . ?
O6 N11 C4 120.9(5) . . ?
O6 N11 O5 122.3(6) . . ?
O7 N12 C4 115.3(5) . . ?
O8 N12 C4 121.0(6) . . ?
O8 N12 O7 123.7(6) . . ?
H26A O26 H26D 88.7 . 2_757 ?
H26A O26 H26B 112.3 . . ?
H26B O26 H26D 142.8 . 2_757 ?
H47A N47 H47B 109.5 . . ?
H47A N47 H47C 109.5 . . ?
H47B N47 H47C 109.5 . . ?
N48 N47 H47A 109.5 . . ?
N48 N47 H47B 109.5 . . ?
N48 N47 H47C 109.5 . . ?
N47 N48 H48A 110.8 . . ?
N47 N48 H48B 110.5 . . ?
H48A N48 H48B 109.0 . . ?
H49A N49 H49B 109.5 . . ?
H49A N49 H49C 109.5 . . ?
H49B N49 H49C 109.5 . . ?
N50 N49 H49A 109.5 . . ?
N50 N49 H49B 109.5 . . ?
N50 N49 H49C 109.5 . . ?
N49 N50 H50A 108.7 . . ?
N49 N50 H50B 110.4 . . ?
H50A N50 H50B 108.3 . . ?
H49D N49A H49E 109.5 . . ?
H49D N49A H49F 109.5 . . ?
H49E N49A H49F 109.5 . . ?
N50A N49A H49D 109.5 . . ?
N50A N49A H49E 109.5 . . ?
N50A N49A H49F 109.5 . . ?
N49A N50A H50C 112.2 . . ?
N49A N50A H50D 119.1 . . ?
H50C N50A H50D 103.3 . . ?
N25 C9 N26 124.4(4) . . ?
N25 C9 N27 118.2(5) . . ?
N26 C9 N27 117.1(5) . . ?
N29 C10 C11 123.8(4) . . ?
N30 C10 C11 123.3(4) . . ?
N30 C10 N29 112.8(4) . . ?
N31 C11 C10 124.3(4) . . ?
N31 C11 N34 112.8(4) . . ?
N34 C11 C10 122.8(4) . . ?
N35 C12 N32 116.9(4) . . ?
N36 C12 N32 118.7(4) . . ?
N36 C12 N35 124.4(4) . . ?
O17 N25 C9 121.8(5) . . ?
O17 N25 O18 120.5(5) . . ?
O18 N25 C9 117.7(5) . . ?
O19 N26 C9 122.2(5) . . ?
O19 N26 O20 122.1(5) . . ?
O20 N26 C9 115.7(4) . . ?
N28 N27 C9 122.8(4) . . ?
N28 N27 N30 113.7(4) . . ?
N30 N27 C9 123.4(4) . . ?
N29 N28 N27 106.0(4) . . ?
N28 N29 C10 106.4(4) . . ?
C10 N30 N27 101.1(4) . . ?
C11 N31 N32 101.4(4) . . ?
N31 N32 C12 123.8(4) . . ?
N31 N32 N33 113.6(4) . . ?
N33 N32 C12 122.5(4) . . ?
N34 N33 N32 105.9(4) . . ?
N33 N34 C11 106.3(4) . . ?
O21 N35 C12 116.5(4) . . ?
O22 N35 C12 121.7(4) . . ?
O22 N35 O21 121.8(4) . . ?
O23 N36 C12 116.7(4) . . ?
O24 N36 C12 121.5(5) . . ?
O24 N36 O23 121.8(5) . . ?
H43A N43 H43B 109.5 . . ?
H43A N43 H43C 109.5 . . ?
H43B N43 H43C 109.5 . . ?
N51 N43 H43A 109.5 . . ?
N51 N43 H43B 109.5 . . ?
N51 N43 H43C 109.5 . . ?
N43 N51 H51A 110.9 . . ?
N43 N51 H51B 110.3 . . ?
H51A N51 H51B 108.5 . . ?
H29A O29 H29A 32.0 . 2_756 ?
H29A O29 H29B 106.7 2_756 2_756 ?
H29A O29 H29B 106.7 . . ?
H29A O29 H29B 119.4 . 2_756 ?
H29B O29 H29A 119.4 . 2_756 ?
H29B O29 H29B 132.2 . 2_756 ?
H28A O28 H28B 104.6 . . ?
H45A N45 H45B 108.4 . . ?
N46 N45 H45A 110.3 . . ?
N46 N45 H45B 110.0 . . ?
N45 N46 H46A 109.5 . . ?
N45 N46 H46B 109.5 . . ?
N45 N46 H46C 109.5 . . ?
H46A N46 H46B 109.5 . . ?
H46A N46 H46C 109.5 . . ?
H46B N46 H46C 109.5 . . ?
H37A N37 H37B 90.0 . . ?
N38 N37 H37A 109.4 . . ?
N38 N37 H37B 88.8 . . ?
N37 N38 H38A 109.5 . . ?
N37 N38 H38B 109.5 . . ?
N37 N38 H38C 109.5 . . ?
H38A N38 H38B 109.5 . . ?
H38A N38 H38C 109.5 . . ?
H38B N38 H38C 109.5 . . ?
H47D N47A H47E 109.5 . . ?
H47D N47A H47F 109.5 . . ?
H47E N47A H47F 109.5 . . ?
N48A N47A H47D 109.5 . . ?
N48A N47A H47E 109.5 . . ?
N48A N47A H47F 109.5 . . ?
N47A N48A H48C 110.4 . . ?
N47A N48A H48D 109.9 . . ?
H48C N48A H48D 108.7 . . ?
H39A N39 H39B 109.5 . . ?
H39A N39 H39C 109.5 . . ?
H39B N39 H39C 109.5 . . ?
N40 N39 H39A 109.5 . . ?
N40 N39 H39B 109.5 . . ?
N40 N39 H39C 109.5 . . ?
N39 N40 H40A 109.5 . . ?
N39 N40 H40B 109.1 . . ?
H40A N40 H40B 109.2 . . ?
H26C O26A H26D 105.3 . . ?
H27A O27 H27A 180.0 . 7_757 ?
H27A O27 H27B 104.6 7_757 7_757 ?
H27A O27 H27B 104.6 . . ?
H27A O27 H27B 75.4 . 7_757 ?
H27B O27 H27A 75.4 . 7_757 ?
H27B O27 H27B 180.0 . 7_757 ?
H28C O28A H28D 104.6 . . ?
H27C O27A H27D 104.2 . . ?
H25A O25 H25B 104.5 . . ?

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
C5 N15 N16 C6 -177.2(5) . . . . ?
C5 N15 N17 N18 177.8(5) . . . . ?
C6 C7 N19 N20 178.5(6) . . . . ?
C6 C7 N22 N21 -178.5(6) . . . . ?
C7 C6 N16 N15 -179.3(5) . . . . ?
C7 C6 N18 N17 -179.5(5) . . . . ?
C7 N19 N20 N21 -0.8(9) . . . . ?
C7 N19 N20 C8 158.9(8) . . . . ?
C7 N19 N20 C9A -156.3(9) . . . . ?
N13 C5 N14 O11 -1.7(9) . . . . ?
N13 C5 N14 O12 176.6(6) . . . . ?
N13 C5 N15 N16 -102.5(6) . . . . ?
N13 C5 N15 N17 82.2(7) . . . . ?
N14 C5 N13 O9 -167.6(6) . . . . ?
N14 C5 N13 O10 14.0(9) . . . . ?
N14 C5 N15 N16 64.6(7) . . . . ?
N14 C5 N15 N17 -110.8(6) . . . . ?
N15 C5 N13 O9 -2.3(8) . . . . ?
N15 C5 N13 O10 179.3(5) . . . . ?
N15 C5 N14 O11 -167.3(5) . . . . ?
N15 C5 N14 O12 11.1(8) . . . . ?
N15 N17 N18 C6 -1.7(6) . . . . ?
N16 C6 C7 N19 -177.1(6) . . . . ?
N16 C6 C7 N22 0.0(9) . . . . ?
N16 C6 N18 N17 0.8(6) . . . . ?
N16 N15 N17 N18 2.1(6) . . . . ?
N17 N15 N16 C6 -1.5(6) . . . . ?
N18 C6 C7 N19 3.2(10) . . . . ?
N18 C6 C7 N22 -179.7(5) . . . . ?
N18 C6 N16 N15 0.4(6) . . . . ?
N19 C7 N22 N21 -1.1(8) . . . . ?
N19 N20 N21 N22 0.2(9) . . . . ?
N19 N20 C8 N23 110.4(11) . . . . ?
N19 N20 C8 N24 -48(2) . . . . ?
N19 N20 C9A N1A 102(2) . . . . ?
N19 N20 C9A N44 -86.6(16) . . . . ?
N20 N21 N22 C7 0.5(8) . . . . ?
N20 C8 N23 O14 -178.7(10) . . . . ?
N20 C8 N23 O31 6.8(17) . . . . ?
N20 C8 N24 O15 -22(4) . . . . ?
N20 C8 N24 O16 167(2) . . . . ?
N20 C9A N44 O13 172.9(14) . . . . ?
N20 C9A N44 O30 -7(3) . . . . ?
N21 N20 C8 N23 -91.6(11) . . . . ?
N21 N20 C8 N24 110(2) . . . . ?
N21 N20 C9A N1A -53(3) . . . . ?
N21 N20 C9A N44 118.6(13) . . . . ?
N22 C7 N19 N20 1.2(8) . . . . ?
C8 N20 N21 N22 -159.7(8) . . . . ?
N23 C8 N24 O15 -176.3(16) . . . . ?
N23 C8 N24 O16 12(4) . . . . ?
N24 C8 N23 O14 -20(3) . . . . ?
N24 C8 N23 O31 166(2) . . . . ?
N1A C9A N44 O13 -14(3) . . . . ?
N1A C9A N44 O30 166(2) . . . . ?
O4A N1A C9A N20 -11(4) . . . . ?
O4A N1A C9A N44 177.5(17) . . . . ?
O7A N1A C9A N20 167.3(18) . . . . ?
O7A N1A C9A N44 -4(4) . . . . ?
C9A N20 N21 N22 158.4(8) . . . . ?
O1 N1 C1 N2 171.2(5) . . . . ?
O1 N1 C1 N3 -4.2(8) . . . . ?
N1 C1 N2 O3 1.8(8) . . . . ?
N1 C1 N2 O4 -176.9(5) . . . . ?
N1 C1 N3 N4 -73.8(7) . . . . ?
N1 C1 N3 N6 100.1(6) . . . . ?
C1 N3 N4 N5 175.3(5) . . . . ?
C1 N3 N6 C2 -175.3(5) . . . . ?
O2 N1 C1 N2 -9.6(8) . . . . ?
O2 N1 C1 N3 174.9(5) . . . . ?
N2 C1 N3 N4 110.4(6) . . . . ?
N2 C1 N3 N6 -75.7(6) . . . . ?
C2 C3 N7 N8 176.7(5) . . . . ?
C2 C3 N10 N9 -176.8(5) . . . . ?
N3 C1 N2 O3 177.2(5) . . . . ?
N3 C1 N2 O4 -1.5(7) . . . . ?
N3 N4 N5 C2 -0.4(6) . . . . ?
C3 C2 N5 N4 -179.4(5) . . . . ?
C3 C2 N6 N3 179.8(5) . . . . ?
C3 N7 N8 C4 180.0(5) . . . . ?
C3 N7 N8 N9 1.0(6) . . . . ?
N4 N3 N6 C2 -0.9(6) . . . . ?
C4 N8 N9 N10 -179.4(5) . . . . ?
N5 C2 C3 N7 5.3(8) . . . . ?
N5 C2 C3 N10 -177.0(5) . . . . ?
N5 C2 N6 N3 0.6(6) . . . . ?
N6 C2 C3 N7 -173.9(5) . . . . ?
N6 C2 C3 N10 3.9(8) . . . . ?
N6 C2 N5 N4 -0.2(6) . . . . ?
N6 N3 N4 N5 0.8(6) . . . . ?
N7 C3 N10 N9 1.1(6) . . . . ?
N7 N8 N9 N10 -0.4(6) . . . . ?
N8 C4 N11 O5 4.4(7) . . . . ?
N8 C4 N11 O6 -172.7(5) . . . . ?
N8 C4 N12 O7 4.5(7) . . . . ?
N8 C4 N12 O8 -175.8(5) . . . . ?
N8 N9 N10 C3 -0.4(6) . . . . ?
N10 C3 N7 N8 -1.2(6) . . . . ?
N11 C4 N8 N7 74.6(6) . . . . ?
N11 C4 N8 N9 -106.5(6) . . . . ?
N11 C4 N12 O7 -169.7(5) . . . . ?
N11 C4 N12 O8 10.1(9) . . . . ?
N12 C4 N8 N7 -99.9(6) . . . . ?
N12 C4 N8 N9 79.0(7) . . . . ?
N12 C4 N11 O5 178.6(5) . . . . ?
N12 C4 N11 O6 1.5(8) . . . . ?
C9 N27 N28 N29 175.8(5) . . . . ?
C9 N27 N30 C10 -176.0(5) . . . . ?
C10 C11 N31 N32 -176.9(5) . . . . ?
C10 C11 N34 N33 176.0(5) . . . . ?
C11 C10 N29 N28 178.6(5) . . . . ?
C11 C10 N30 N27 -178.5(5) . . . . ?
C11 N31 N32 C12 179.1(5) . . . . ?
C11 N31 N32 N33 1.7(6) . . . . ?
C12 N32 N33 N34 -179.3(5) . . . . ?
N25 C9 N26 O19 -7.1(8) . . . . ?
N25 C9 N26 O20 172.3(5) . . . . ?
N25 C9 N27 N28 98.0(7) . . . . ?
N25 C9 N27 N30 -86.9(7) . . . . ?
N26 C9 N25 O17 6.3(8) . . . . ?
N26 C9 N25 O18 -172.5(5) . . . . ?
N26 C9 N27 N28 -87.4(7) . . . . ?
N26 C9 N27 N30 87.7(7) . . . . ?
N27 C9 N25 O17 -179.6(4) . . . . ?
N27 C9 N25 O18 1.6(7) . . . . ?
N27 C9 N26 O19 178.7(4) . . . . ?
N27 C9 N26 O20 -1.9(7) . . . . ?
N27 N28 N29 C10 0.1(7) . . . . ?
N28 N27 N30 C10 -0.5(7) . . . . ?
N29 C10 C11 N31 -4.9(9) . . . . ?
N29 C10 C11 N34 179.5(6) . . . . ?
N29 C10 N30 N27 0.5(7) . . . . ?
N30 C10 C11 N31 174.0(6) . . . . ?
N30 C10 C11 N34 -1.6(9) . . . . ?
N30 C10 N29 N28 -0.4(7) . . . . ?
N30 N27 N28 N29 0.3(7) . . . . ?
N31 C11 N34 N33 -0.1(7) . . . . ?
N31 N32 N33 N34 -1.8(6) . . . . ?
N32 C12 N35 O21 -0.4(6) . . . . ?
N32 C12 N35 O22 -178.5(4) . . . . ?
N32 C12 N36 O23 2.2(8) . . . . ?
N32 C12 N36 O24 -179.3(5) . . . . ?
N32 N33 N34 C11 1.1(6) . . . . ?
N34 C11 N31 N32 -0.9(6) . . . . ?
N35 C12 N32 N31 79.4(6) . . . . ?
N35 C12 N32 N33 -103.3(6) . . . . ?
N35 C12 N36 O23 -175.8(5) . . . . ?
N35 C12 N36 O24 2.8(8) . . . . ?
N36 C12 N32 N31 -98.7(6) . . . . ?
N36 C12 N32 N33 78.6(6) . . . . ?
N36 C12 N35 O21 177.6(5) . . . . ?
N36 C12 N35 O22 -0.5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
