# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_20211122_nlg_zt19_0m
_database_code_depnum_ccdc_archive 'CCDC 2157697'
loop_
_audit_author_name
_audit_author_address
ZT
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2022-03-10 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_audit_creation_date             2021-11-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6427)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C13 H5 N17 O10), 12.75(H2 O)'
_chemical_formula_sum            'C26 H35.50 N34 O32.75'
_chemical_formula_weight         1348.38
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.8475(2)
_cell_length_b                   13.8913(3)
_cell_length_c                   15.5935(3)
_cell_angle_alpha                94.3860(10)
_cell_angle_beta                 104.9360(10)
_cell_angle_gamma                99.5510(10)
_cell_volume                     2630.80(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9828
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      68.17
_cell_measurement_theta_min      2.96
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.852
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_T_max  0.5849
_exptl_absorpt_correction_T_min  0.4587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1269 before and 0.0632 after correction.
The Ratio of minimum to maximum transmission is 0.7842.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1383
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35906
_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         68.344
_diffrn_reflns_theta_min         2.956
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_type              'Incoatec I\ms DIAMOND'
_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                7975
_reflns_number_total             9610
_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 (Bruker, 2019)'
_computing_data_collection       'Bruker BIS V6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.00331(19)
_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   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         9610
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0501
_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)+(0.0647P)²+2.4480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1354
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
 At 1.5 times of:
  All O(H,H) groups, All O(H,H,H,H) groups
2. Others
 Fixed Sof: O22B(0.5) H22A(0.5) H22B(0.5) O22A(0.5) H22C(0.5) H22D(0.5)
 O22(0.25) H22E(0.25) H22F(0.25) O33(0.25) H33A(0.25) H33B(0.25) O35(0.25)
 H35A(0.25) H35B(0.25)
3.a Riding coordinates:
 O30(H30A,H30B), O23(H23A,H23B), O22A(H22C,H22D), O22A(H24A,H24B), O25(H25A,
 H25B), O28(H28A,H28B), O29(H29A,H29B), O32(H32A,H32B), O21(H21A,H21B),
 O22(H22E,H22F), O33(H33A,H33B)
3.b Free rotating group:
 O26(H26A,H26B), O27(H27A,H27B), O22B(H22A,H22B), O31(H31A,H31B), O35(H35A,H35B)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N6(H6), N9(H9), N13(H13), N15(H15), N19(H19), N23(H23), N25(H25),
 N28(H28), N32(H32)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.33991(15) 0.77798(14) -0.21308(14) 0.0417(5) Uani 1 1 d . . . . .
O2 O 0.50676(16) 0.75285(13) -0.16871(13) 0.0372(4) Uani 1 1 d . . . . .
O3 O 0.61018(18) 1.20532(14) 0.00226(14) 0.0445(5) Uani 1 1 d . . . . .
O4 O 0.73059(16) 1.14454(15) -0.04816(15) 0.0460(5) Uani 1 1 d . . . . .
O5 O 0.99416(19) 0.77220(18) -0.06648(12) 0.0502(6) Uani 1 1 d . . . . .
O6 O 1.0664(2) 0.69283(15) 0.03862(13) 0.0504(6) Uani 1 1 d . . . . .
O7 O 1.25633(17) 0.83226(17) 0.51523(15) 0.0501(5) Uani 1 1 d . . . . .
O8 O 1.39528(18) 0.90145(15) 0.62741(12) 0.0419(5) Uani 1 1 d . . . . .
O9 O 1.44774(16) 0.83556(16) 0.23320(12) 0.0428(5) Uani 1 1 d . . . . .
O10 O 1.62146(18) 0.8725(2) 0.30042(15) 0.0670(8) Uani 1 1 d . . . . .
O26 O 1.3216(2) 1.07400(15) 0.32603(12) 0.0507(6) Uani 1 1 d G . . . .
H26A H 1.318787 1.096043 0.274865 0.076 Uiso 1 1 d G U . . .
H26B H 1.298499 1.010824 0.312368 0.076 Uiso 1 1 d G U . . .
O27 O 1.0808(2) 1.0483(2) 0.34994(15) 0.0590(7) Uani 1 1 d G . . A 1
H27A H 1.018508 1.057622 0.358021 0.088 Uiso 1 1 d G U . A 1
H27B H 1.130377 1.057929 0.401310 0.088 Uiso 1 1 d G U . A 1
N1 N 0.40300(16) 0.96536(14) -0.13793(13) 0.0241(4) Uani 1 1 d . . . . .
H1 H 0.331410 0.945832 -0.158637 0.029 Uiso 1 1 calc R U . . .
N2 N 0.45222(16) 1.05569(14) -0.09882(13) 0.0242(4) Uani 1 1 d . . . . .
N3 N 0.43828(16) 0.80522(15) -0.17746(13) 0.0269(4) Uani 1 1 d . . . . .
N4 N 0.63893(18) 1.14074(15) -0.03833(14) 0.0292(5) Uani 1 1 d . . . . .
N5 N 0.72831(16) 0.89618(15) -0.14812(12) 0.0240(4) Uani 1 1 d . . . . .
N6 N 0.82739(15) 0.88046(15) -0.10183(12) 0.0228(4) Uani 1 1 d . . . . .
H6 H 0.875105 0.857785 -0.125510 0.027 Uiso 1 1 calc R U . . .
N7 N 0.75371(15) 0.93639(14) -0.00046(12) 0.0231(4) Uani 1 1 d . . . . .
N8 N 0.95152(15) 0.95952(14) 0.13480(12) 0.0223(4) Uani 1 1 d . . . . .
N9 N 1.03143(15) 0.93161(14) 0.19644(12) 0.0220(4) Uani 1 1 d . . . . .
H9 H 1.058471 0.961727 0.251428 0.026 Uiso 1 1 calc R U . . .
N10 N 1.02229(17) 0.76036(16) 0.01228(13) 0.0301(5) Uani 1 1 d . . . . .
N11 N 1.15624(16) 0.72001(14) 0.22652(13) 0.0250(4) Uani 1 1 d . . . . .
N12 N 1.23289(16) 0.87538(14) 0.29024(13) 0.0232(4) Uani 1 1 d . . . . .
N13 N 1.24689(16) 0.72178(14) 0.29470(13) 0.0247(4) Uani 1 1 d . . . . .
H13 H 1.272562 0.669473 0.312172 0.030 Uiso 1 1 calc R U . . .
N14 N 1.35371(18) 0.86529(16) 0.54937(14) 0.0306(5) Uani 1 1 d . . . . .
N15 N 1.53336(16) 0.88776(15) 0.52537(12) 0.0245(4) Uani 1 1 d . . . . .
H15 H 1.567794 0.902641 0.582667 0.029 Uiso 1 1 calc R U . . .
N16 N 1.58272(16) 0.88706(15) 0.45971(13) 0.0256(4) Uani 1 1 d . . . . .
N17 N 1.52597(18) 0.85600(18) 0.30014(14) 0.0351(5) Uani 1 1 d . . . . .
C1 C 0.55860(18) 1.05195(17) -0.07886(14) 0.0220(5) Uani 1 1 d . . . . .
C2 C 0.58073(19) 0.96041(17) -0.10344(14) 0.0211(5) Uani 1 1 d . . . . .
C3 C 0.47626(19) 0.90755(17) -0.14188(14) 0.0222(5) Uani 1 1 d . . . . .
C4 C 0.68760(18) 0.92975(16) -0.08473(14) 0.0207(5) Uani 1 1 d . . . . .
C5 C 0.84133(18) 0.90486(16) -0.01436(14) 0.0202(4) Uani 1 1 d . . . . .
C6 C 0.93497(18) 0.89847(16) 0.06033(14) 0.0194(4) Uani 1 1 d . . . . .
C7 C 1.00613(18) 0.83104(17) 0.07624(15) 0.0215(5) Uani 1 1 d . . . . .
C8 C 1.06569(18) 0.85338(16) 0.16571(14) 0.0202(4) Uani 1 1 d . . . . .
C9 C 1.15166(18) 0.81386(16) 0.22585(15) 0.0206(5) Uani 1 1 d . . . . .
C10 C 1.29148(18) 0.81378(17) 0.33140(15) 0.0220(5) Uani 1 1 d . . . . .
C11 C 1.39736(18) 0.84236(16) 0.39979(15) 0.0219(5) Uani 1 1 d . . . . .
C12 C 1.50097(19) 0.86027(18) 0.38534(15) 0.0244(5) Uani 1 1 d . . . . .
C13 C 1.42460(19) 0.86276(17) 0.49197(15) 0.0222(5) Uani 1 1 d . . . . .
O11 O 0.32890(17) 0.60753(17) 0.15459(15) 0.0510(6) Uani 1 1 d . . . . .
O12 O 0.49416(18) 0.64032(18) 0.24191(13) 0.0499(5) Uani 1 1 d . . . . .
O13 O 0.62946(16) 0.60145(14) -0.12339(12) 0.0367(4) Uani 1 1 d . . . . .
O14 O 0.74334(17) 0.69305(16) -0.00728(14) 0.0474(5) Uani 1 1 d . . . . .
O15 O 0.92421(18) 0.58222(18) 0.22043(13) 0.0503(6) Uani 1 1 d . . . . .
O16 O 1.01565(19) 0.51046(15) 0.32460(15) 0.0511(6) Uani 1 1 d . . . . .
O17 O 1.26509(19) 0.26128(16) 0.45685(17) 0.0569(6) Uani 1 1 d . . . . .
O18 O 1.16221(18) 0.36812(17) 0.4602(2) 0.0615(7) Uani 1 1 d . . . . .
O19 O 1.46202(17) 0.71048(14) 0.63520(14) 0.0427(5) Uani 1 1 d . . . . .
O20 O 1.61112(17) 0.65270(16) 0.68242(15) 0.0485(5) Uani 1 1 d . . . . .
N18 N 0.40395(16) 0.58681(14) 0.01120(13) 0.0257(4) Uani 1 1 d . . . . .
N19 N 0.46552(16) 0.59410(14) -0.04589(13) 0.0246(4) Uani 1 1 d . . . . .
H19 H 0.441936 0.573802 -0.103638 0.030 Uiso 1 1 calc R U . . .
N20 N 0.42786(19) 0.62416(16) 0.16777(15) 0.0325(5) Uani 1 1 d . . . . .
N21 N 0.65331(18) 0.64508(15) -0.04722(13) 0.0277(4) Uani 1 1 d . . . . .
N22 N 0.73368(16) 0.66479(14) 0.22440(13) 0.0250(4) Uani 1 1 d . . . . .
N23 N 0.72545(17) 0.80139(15) 0.16629(13) 0.0285(5) Uani 1 1 d . . . . .
H23 H 0.701413 0.843097 0.129774 0.034 Uiso 1 1 calc R U . . .
N24 N 0.81650(17) 0.82402(15) 0.23667(14) 0.0300(5) Uani 1 1 d . . . . .
N25 N 0.93163(17) 0.78989(16) 0.42278(13) 0.0291(5) Uani 1 1 d . . . . .
H25 H 0.901084 0.840890 0.430550 0.035 Uiso 1 1 calc R U . . .
N26 N 1.01258(16) 0.76302(15) 0.48499(13) 0.0276(4) Uani 1 1 d . . . . .
N27 N 0.97012(17) 0.57737(16) 0.29855(14) 0.0300(5) Uani 1 1 d . . . . .
N28 N 1.13813(16) 0.64323(15) 0.59590(13) 0.0254(4) Uani 1 1 d . . . . .
H28 H 1.100943 0.671458 0.627263 0.031 Uiso 1 1 calc R U . . .
N29 N 1.22291(17) 0.59794(16) 0.62798(13) 0.0280(4) Uani 1 1 d . . . . .
N30 N 1.19288(16) 0.58929(15) 0.48036(13) 0.0252(4) Uani 1 1 d . . . . .
N31 N 1.51362(18) 0.64368(16) 0.64475(14) 0.0327(5) Uani 1 1 d . . . . .
N32 N 1.50928(17) 0.47290(15) 0.59872(13) 0.0273(4) Uani 1 1 d . . . . .
H32 H 1.580593 0.478542 0.621089 0.033 Uiso 1 1 calc R U . . .
N33 N 1.44232(18) 0.39075(15) 0.55332(14) 0.0286(5) Uani 1 1 d . . . . .
N34 N 1.25052(19) 0.34221(16) 0.47993(16) 0.0361(5) Uani 1 1 d . . . . .
C14 C 0.56850(19) 0.63699(17) -0.00188(15) 0.0223(5) Uani 1 1 d . . . . .
C15 C 0.57876(19) 0.65976(16) 0.08869(15) 0.0212(5) Uani 1 1 d . . . . .
C16 C 0.47161(19) 0.62476(17) 0.09135(15) 0.0237(5) Uani 1 1 d . . . . .
C17 C 0.67723(19) 0.70759(17) 0.15979(15) 0.0219(5) Uani 1 1 d . . . . .
C18 C 0.81769(19) 0.73888(17) 0.26898(15) 0.0232(5) Uani 1 1 d . . . . .
C19 C 0.90512(19) 0.72739(17) 0.34788(15) 0.0240(5) Uani 1 1 d . . . . .
C20 C 0.97113(18) 0.65671(17) 0.36305(15) 0.0223(5) Uani 1 1 d . . . . .
C21 C 1.03792(18) 0.68148(17) 0.45127(15) 0.0224(5) Uani 1 1 d . . . . .
C22 C 1.12186(18) 0.63683(17) 0.50790(15) 0.0216(5) Uani 1 1 d . . . . .
C23 C 1.2538(2) 0.56650(18) 0.55726(15) 0.0247(5) Uani 1 1 d . . . . .
C24 C 1.3439(2) 0.51272(18) 0.56424(15) 0.0258(5) Uani 1 1 d . . . . .
C25 C 1.4542(2) 0.54595(18) 0.60602(15) 0.0256(5) Uani 1 1 d . . . . .
C26 C 1.3440(2) 0.41507(18) 0.53291(16) 0.0271(5) Uani 1 1 d . . . . .
O30 O 0.91768(17) 0.27173(15) 0.24920(15) 0.0438(5) Uani 1 1 d . . . . .
H30A H 0.902104 0.313900 0.211649 0.066 Uiso 1 1 d R U . . .
H30B H 0.988614 0.277700 0.268469 0.066 Uiso 1 1 d R U . . .
O23 O 1.18733(17) 0.40102(15) 0.20269(14) 0.0443(5) Uani 1 1 d . . . . .
H23A H 1.134872 0.425835 0.170223 0.066 Uiso 1 1 d R U . . .
H23B H 1.241622 0.405745 0.178573 0.066 Uiso 1 1 d R U . . .
O22B O 1.0656(12) 0.5144(11) 0.1113(8) 0.091(4) Uani 0.5 1 d G . P B 2
H22A H 1.120619 0.509738 0.155888 0.136 Uiso 0.5 1 d G U P B 2
H22B H 1.055152 0.574103 0.120925 0.136 Uiso 0.5 1 d G U P B 2
O24 O 1.27923(14) 0.53939(12) 0.34260(11) 0.0272(4) Uani 1 1 d . . . . .
O22A O 1.0265(7) 0.4960(9) 0.0912(6) 0.0452(18) Uani 0.5 1 d . . P C 1
H22C H 1.071039 0.498368 0.144192 0.068 Uiso 0.5 1 d R U P C 1
H22D H 1.069469 0.506218 0.056452 0.068 Uiso 0.5 1 d R U P C 1
H24A H 1.241929 0.535528 0.379782 0.068 Uiso 1 1 d R U . . .
H24B H 1.240269 0.495578 0.298802 0.068 Uiso 1 1 d R U . . .
O25 O 0.81770(15) 0.93289(14) 0.47025(12) 0.0351(4) Uani 1 1 d . . . . .
H25A H 0.753765 0.903286 0.436047 0.053 Uiso 1 1 d R U . . .
H25B H 0.846145 0.978656 0.443327 0.053 Uiso 1 1 d R U . . .
O28 O 0.88539(16) 0.78690(15) 0.75288(12) 0.0392(4) Uani 1 1 d . . . . .
H28A H 0.861290 0.809385 0.702424 0.059 Uiso 1 1 d R U . . .
H28B H 0.828620 0.747325 0.759204 0.059 Uiso 1 1 d R U . . .
O29 O 1.11259(17) 0.92288(15) 0.62028(12) 0.0406(5) Uani 1 1 d . . . . .
H29A H 1.151852 0.919875 0.674168 0.061 Uiso 1 1 d R U . . .
H29B H 1.093102 0.864245 0.590388 0.061 Uiso 1 1 d R U . . .
O31 O 1.18670(14) 0.92121(13) 0.80466(12) 0.0313(4) Uani 1 1 d G . . . .
H31A H 1.160304 0.858931 0.802466 0.047 Uiso 1 1 d G U . . .
H31B H 1.149593 0.955850 0.829860 0.047 Uiso 1 1 d G U . . .
O32 O 0.6807(3) 0.45905(16) 0.20932(17) 0.0742(9) Uani 1 1 d . . . . .
H32A H 0.709653 0.521397 0.217064 0.111 Uiso 1 1 d R U . . .
H32B H 0.643323 0.452767 0.248514 0.111 Uiso 1 1 d R U . . .
O21 O 0.8294(2) 0.3782(2) 0.1094(2) 0.0760(8) Uani 1 1 d . . . . .
H21A H 0.886349 0.421574 0.108820 0.114 Uiso 1 1 d R U . . .
H21B H 0.806549 0.347074 0.055360 0.114 Uiso 1 1 d R U . . .
O22 O 0.7997(13) 0.4903(14) 0.0261(11) 0.120(6) Uani 0.25 1 d . . P D 1
H22E H 0.732324 0.461806 -0.000715 0.181 Uiso 0.25 1 d R U P D 1
H22F H 0.801874 0.498496 0.082495 0.181 Uiso 0.25 1 d R U P D 1
O33 O 0.8914(16) 0.5048(12) 0.0320(12) 0.115(5) Uani 0.25 1 d . . P E 2
H33A H 0.901591 0.555659 0.071481 0.173 Uiso 0.25 1 d R U P E 2
H33B H 0.957201 0.495409 0.034011 0.173 Uiso 0.25 1 d R U P E 2
O35 O 1.0481(12) 0.9777(10) 0.3688(10) 0.084(4) Uani 0.25 1 d G . P F 2
H35A H 0.993538 0.993688 0.386287 0.126 Uiso 0.25 1 d G U P F 2
H35B H 1.044783 0.915820 0.376033 0.126 Uiso 0.25 1 d G U P F 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
O1 N3 1.223(3) . ?
O2 N3 1.220(3) . ?
O3 N4 1.219(3) . ?
O4 N4 1.219(3) . ?
O5 N10 1.220(3) . ?
O6 N10 1.218(3) . ?
O7 N14 1.220(3) . ?
O8 N14 1.225(3) . ?
O9 N17 1.224(3) . ?
O10 N17 1.209(3) . ?
O26 H26A 0.8704 . ?
O26 H26B 0.8695 . ?
O27 H27A 0.8704 . ?
O27 H27B 0.8702 . ?
N1 H1 0.8800 . ?
N1 N2 1.329(3) . ?
N1 C3 1.345(3) . ?
N2 C1 1.332(3) . ?
N3 C3 1.441(3) . ?
N4 C1 1.452(3) . ?
N5 N6 1.353(3) . ?
N5 C4 1.321(3) . ?
N6 H6 0.8800 . ?
N6 C5 1.338(3) . ?
N7 C4 1.355(3) . ?
N7 C5 1.334(3) . ?
N8 N9 1.345(3) . ?
N8 C6 1.332(3) . ?
N9 H9 0.8800 . ?
N9 C8 1.339(3) . ?
N10 C7 1.424(3) . ?
N11 N13 1.355(3) . ?
N11 C9 1.315(3) . ?
N12 C9 1.364(3) . ?
N12 C10 1.326(3) . ?
N13 H13 0.8800 . ?
N13 C10 1.329(3) . ?
N14 C13 1.434(3) . ?
N15 H15 0.8800 . ?
N15 N16 1.336(3) . ?
N15 C13 1.334(3) . ?
N16 C12 1.328(3) . ?
N17 C12 1.444(3) . ?
C1 C2 1.395(3) . ?
C2 C3 1.375(3) . ?
C2 C4 1.469(3) . ?
C5 C6 1.463(3) . ?
C6 C7 1.406(3) . ?
C7 C8 1.390(3) . ?
C8 C9 1.465(3) . ?
C10 C11 1.468(3) . ?
C11 C12 1.392(3) . ?
C11 C13 1.384(3) . ?
O11 N20 1.214(3) . ?
O12 N20 1.225(3) . ?
O13 N21 1.230(3) . ?
O14 N21 1.216(3) . ?
O15 N27 1.221(3) . ?
O16 N27 1.219(3) . ?
O17 N34 1.213(3) . ?
O18 N34 1.218(3) . ?
O19 N31 1.224(3) . ?
O20 N31 1.219(3) . ?
N18 N19 1.334(3) . ?
N18 C16 1.335(3) . ?
N19 H19 0.8800 . ?
N19 C14 1.336(3) . ?
N20 C16 1.443(3) . ?
N21 C14 1.438(3) . ?
N22 C17 1.324(3) . ?
N22 C18 1.357(3) . ?
N23 H23 0.8800 . ?
N23 N24 1.355(3) . ?
N23 C17 1.331(3) . ?
N24 C18 1.321(3) . ?
N25 H25 0.8800 . ?
N25 N26 1.351(3) . ?
N25 C19 1.332(3) . ?
N26 C21 1.336(3) . ?
N27 C20 1.430(3) . ?
N28 H28 0.8800 . ?
N28 N29 1.352(3) . ?
N28 C22 1.327(3) . ?
N29 C23 1.332(3) . ?
N30 C22 1.346(3) . ?
N30 C23 1.344(3) . ?
N31 C25 1.443(3) . ?
N32 H32 0.8800 . ?
N32 N33 1.334(3) . ?
N32 C25 1.344(3) . ?
N33 C26 1.328(3) . ?
N34 C26 1.451(4) . ?
C14 C15 1.391(3) . ?
C15 C16 1.394(3) . ?
C15 C17 1.468(3) . ?
C18 C19 1.476(3) . ?
C19 C20 1.396(3) . ?
C20 C21 1.403(3) . ?
C21 C22 1.464(3) . ?
C23 C24 1.465(3) . ?
C24 C25 1.380(4) . ?
C24 C26 1.406(3) . ?
O30 H30A 0.8701 . ?
O30 H30B 0.8704 . ?
O23 H23A 0.8703 . ?
O23 H23B 0.8695 . ?
O22B H22A 0.8699 . ?
O22B H22B 0.8704 . ?
O24 H24A 0.8415 . ?
O24 H24B 0.8640 . ?
O22A H22C 0.8706 . ?
O22A H22D 0.8700 . ?
O25 H25A 0.8700 . ?
O25 H25B 0.8699 . ?
O28 H28A 0.8699 . ?
O28 H28B 0.8695 . ?
O29 H29A 0.8696 . ?
O29 H29B 0.8703 . ?
O31 H31A 0.8700 . ?
O31 H31B 0.8701 . ?
O32 H32A 0.8701 . ?
O32 H32B 0.8702 . ?
O21 H21A 0.8702 . ?
O21 H21B 0.8698 . ?
O22 H22E 0.8696 . ?
O22 H22F 0.8704 . ?
O33 H33A 0.8697 . ?
O33 H33B 0.8697 . ?
O35 H35A 0.8698 . ?
O35 H35B 0.8703 . ?

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
H26A O26 H26B 104.5 . . ?
H27A O27 H27B 109.4 . . ?
N2 N1 H1 124.2 . . ?
N2 N1 C3 111.54(19) . . ?
C3 N1 H1 124.2 . . ?
N1 N2 C1 103.61(18) . . ?
O1 N3 C3 117.25(19) . . ?
O2 N3 O1 125.5(2) . . ?
O2 N3 C3 117.2(2) . . ?
O3 N4 O4 125.1(2) . . ?
O3 N4 C1 118.2(2) . . ?
O4 N4 C1 116.7(2) . . ?
C4 N5 N6 103.18(17) . . ?
N5 N6 H6 125.4 . . ?
C5 N6 N5 109.24(18) . . ?
C5 N6 H6 125.4 . . ?
C5 N7 C4 102.36(18) . . ?
C6 N8 N9 105.77(17) . . ?
N8 N9 H9 123.4 . . ?
C8 N9 N8 113.21(18) . . ?
C8 N9 H9 123.4 . . ?
O5 N10 C7 118.1(2) . . ?
O6 N10 O5 123.1(2) . . ?
O6 N10 C7 118.8(2) . . ?
C9 N11 N13 102.51(18) . . ?
C10 N12 C9 102.66(19) . . ?
N11 N13 H13 124.9 . . ?
C10 N13 N11 110.28(18) . . ?
C10 N13 H13 124.9 . . ?
O7 N14 O8 125.7(2) . . ?
O7 N14 C13 116.5(2) . . ?
O8 N14 C13 117.7(2) . . ?
N16 N15 H15 124.7 . . ?
C13 N15 H15 124.7 . . ?
C13 N15 N16 110.57(18) . . ?
C12 N16 N15 104.52(19) . . ?
O9 N17 C12 116.7(2) . . ?
O10 N17 O9 125.4(2) . . ?
O10 N17 C12 117.9(2) . . ?
N2 C1 N4 119.1(2) . . ?
N2 C1 C2 114.4(2) . . ?
C2 C1 N4 126.5(2) . . ?
C1 C2 C4 127.9(2) . . ?
C3 C2 C1 100.96(19) . . ?
C3 C2 C4 130.9(2) . . ?
N1 C3 N3 119.7(2) . . ?
N1 C3 C2 109.5(2) . . ?
C2 C3 N3 130.7(2) . . ?
N5 C4 N7 114.66(19) . . ?
N5 C4 C2 123.12(19) . . ?
N7 C4 C2 122.2(2) . . ?
N6 C5 C6 128.2(2) . . ?
N7 C5 N6 110.56(19) . . ?
N7 C5 C6 121.21(19) . . ?
N8 C6 C5 116.68(19) . . ?
N8 C6 C7 109.57(19) . . ?
C7 C6 C5 133.1(2) . . ?
C6 C7 N10 127.3(2) . . ?
C8 C7 N10 126.3(2) . . ?
C8 C7 C6 106.14(19) . . ?
N9 C8 C7 105.27(19) . . ?
N9 C8 C9 119.32(19) . . ?
C7 C8 C9 135.4(2) . . ?
N11 C9 N12 114.47(19) . . ?
N11 C9 C8 125.2(2) . . ?
N12 C9 C8 120.2(2) . . ?
N12 C10 N13 110.06(19) . . ?
N12 C10 C11 125.5(2) . . ?
N13 C10 C11 124.0(2) . . ?
C12 C11 C10 126.8(2) . . ?
C13 C11 C10 132.3(2) . . ?
C13 C11 C12 100.77(19) . . ?
N16 C12 N17 119.0(2) . . ?
N16 C12 C11 114.0(2) . . ?
C11 C12 N17 127.0(2) . . ?
N15 C13 N14 120.6(2) . . ?
N15 C13 C11 110.2(2) . . ?
C11 C13 N14 129.1(2) . . ?
N19 N18 C16 105.79(19) . . ?
N18 N19 H19 125.3 . . ?
N18 N19 C14 109.49(19) . . ?
C14 N19 H19 125.3 . . ?
O11 N20 O12 124.6(2) . . ?
O11 N20 C16 118.3(2) . . ?
O12 N20 C16 117.1(2) . . ?
O13 N21 C14 117.2(2) . . ?
O14 N21 O13 124.9(2) . . ?
O14 N21 C14 117.9(2) . . ?
C17 N22 C18 102.73(19) . . ?
N24 N23 H23 124.6 . . ?
C17 N23 H23 124.6 . . ?
C17 N23 N24 110.88(19) . . ?
C18 N24 N23 101.56(19) . . ?
N26 N25 H25 125.2 . . ?
C19 N25 H25 125.2 . . ?
C19 N25 N26 109.64(19) . . ?
C21 N26 N25 109.26(19) . . ?
O15 N27 C20 117.1(2) . . ?
O16 N27 O15 124.5(2) . . ?
O16 N27 C20 118.4(2) . . ?
N29 N28 H28 126.7 . . ?
C22 N28 H28 126.7 . . ?
C22 N28 N29 106.66(18) . . ?
C23 N29 N28 106.04(18) . . ?
C23 N30 C22 102.65(19) . . ?
O19 N31 C25 117.0(2) . . ?
O20 N31 O19 125.8(2) . . ?
O20 N31 C25 117.2(2) . . ?
N33 N32 H32 124.2 . . ?
N33 N32 C25 111.5(2) . . ?
C25 N32 H32 124.2 . . ?
C26 N33 N32 103.88(19) . . ?
O17 N34 O18 124.5(3) . . ?
O17 N34 C26 118.8(2) . . ?
O18 N34 C26 116.7(2) . . ?
N19 C14 N21 120.2(2) . . ?
N19 C14 C15 110.9(2) . . ?
C15 C14 N21 128.6(2) . . ?
C14 C15 C16 100.6(2) . . ?
C14 C15 C17 128.3(2) . . ?
C16 C15 C17 131.1(2) . . ?
N18 C16 N20 118.3(2) . . ?
N18 C16 C15 113.1(2) . . ?
C15 C16 N20 128.5(2) . . ?
N22 C17 N23 109.7(2) . . ?
N22 C17 C15 126.2(2) . . ?
N23 C17 C15 124.0(2) . . ?
N22 C18 C19 123.6(2) . . ?
N24 C18 N22 115.1(2) . . ?
N24 C18 C19 121.3(2) . . ?
N25 C19 C18 121.1(2) . . ?
N25 C19 C20 107.5(2) . . ?
C20 C19 C18 131.5(2) . . ?
C19 C20 N27 125.2(2) . . ?
C19 C20 C21 106.3(2) . . ?
C21 C20 N27 128.4(2) . . ?
N26 C21 C20 107.29(19) . . ?
N26 C21 C22 119.0(2) . . ?
C20 C21 C22 133.7(2) . . ?
N28 C22 N30 112.20(19) . . ?
N28 C22 C21 121.6(2) . . ?
N30 C22 C21 126.2(2) . . ?
N29 C23 N30 112.5(2) . . ?
N29 C23 C24 122.8(2) . . ?
N30 C23 C24 124.7(2) . . ?
C25 C24 C23 128.3(2) . . ?
C25 C24 C26 100.8(2) . . ?
C26 C24 C23 131.0(2) . . ?
N32 C25 N31 119.9(2) . . ?
N32 C25 C24 109.6(2) . . ?
C24 C25 N31 130.2(2) . . ?
N33 C26 N34 118.6(2) . . ?
N33 C26 C24 114.3(2) . . ?
C24 C26 N34 127.1(2) . . ?
H30A O30 H30B 109.5 . . ?
H23A O23 H23B 109.4 . . ?
H22A O22B H22B 104.4 . . ?
H24A O24 H24B 102.8 . . ?
H22C O22A H22D 104.5 . . ?
H25A O25 H25B 109.5 . . ?
H28A O28 H28B 104.5 . . ?
H29A O29 H29B 109.4 . . ?
H31A O31 H31B 109.4 . . ?
H32A O32 H32B 104.5 . . ?
H21A O21 H21B 104.5 . . ?
H22E O22 H22F 104.5 . . ?
H33A O33 H33B 104.5 . . ?
H35A O35 H35B 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O26 H26A N5 0.87 1.93 2.761(3) 159.5 2_775 yes
O26 H26B N12 0.87 1.90 2.760(3) 172.2 . yes
O27 H27A O29 0.87 1.86 2.729(3) 177.9 2_776 yes
O27 H27B O25 0.87 1.93 2.742(3) 155.2 2_776 yes
N1 H1 O31 0.88 1.76 2.640(3) 173.0 1_454 yes
N6 H6 O5 0.88 2.16 2.783(3) 127.8 . yes
N6 H6 O28 0.88 2.11 2.849(3) 140.6 1_554 yes
N9 H9 O27 0.88 1.81 2.654(3) 160.9 . yes
N9 H9 O35 0.88 1.87 2.660(15) 148.7 . yes
N13 H13 O24 0.88 1.91 2.762(3) 161.6 . yes
N15 H15 O26 0.88 1.70 2.526(3) 155.6 2_876 yes
N19 H19 O32 0.88 1.93 2.712(3) 147.6 2_665 yes
N25 H25 O25 0.88 1.96 2.817(3) 164.4 . yes
N32 H32 O24 0.88 1.81 2.673(3) 166.9 2_866 yes
O30 H30A O21 0.87 1.99 2.829(4) 163.1 . yes
O30 H30B O28 0.87 2.06 2.791(3) 140.8 2_766 yes
O23 H23A O22B 0.87 1.81 2.640(14) 159.6 . yes
O22B H22A O23 0.87 1.96 2.640(14) 134.6 . yes
O22B H22B O6 0.87 2.17 2.803(15) 128.8 . yes
O24 H24A N30 0.84 1.98 2.754(2) 153.4 . yes
O24 H24B O23 0.86 1.82 2.669(3) 167.4 . yes
O25 H25B O29 0.87 1.84 2.701(3) 172.4 2_776 yes
O28 H28B O23 0.87 2.18 2.823(3) 130.5 2_766 yes
O29 H29A O31 0.87 1.97 2.789(3) 157.6 . yes
O29 H29B N26 0.87 2.01 2.823(3) 155.4 . yes
O31 H31A O30 0.87 1.92 2.751(3) 158.2 2_766 yes
O31 H31B N8 0.87 2.04 2.897(2) 169.4 2_776 yes
O32 H32A N22 0.87 1.95 2.803(3) 164.7 . yes
O21 H21A O22A 0.87 2.02 2.871(10) 166.6 . yes
O21 H21A O33 0.87 1.73 2.353(16) 126.2 . yes
O22 H22E N18 0.87 1.73 2.554(16) 157.4 2_665 yes
O33 H33B O22B 0.87 1.56 2.24(2) 132.3 . yes
O35 H35A O29 0.87 1.92 2.701(16) 148.7 2_776 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 N3 C3 N1 8.9(3) . . . . ?
O1 N3 C3 C2 -175.8(2) . . . . ?
O2 N3 C3 N1 -170.4(2) . . . . ?
O2 N3 C3 C2 5.0(4) . . . . ?
O3 N4 C1 N2 23.6(3) . . . . ?
O3 N4 C1 C2 -159.1(2) . . . . ?
O4 N4 C1 N2 -156.2(2) . . . . ?
O4 N4 C1 C2 21.1(3) . . . . ?
O5 N10 C7 C6 19.2(4) . . . . ?
O5 N10 C7 C8 -154.1(3) . . . . ?
O6 N10 C7 C6 -163.0(3) . . . . ?
O6 N10 C7 C8 23.6(4) . . . . ?
O7 N14 C13 N15 -173.0(2) . . . . ?
O7 N14 C13 C11 11.2(4) . . . . ?
O8 N14 C13 N15 8.1(3) . . . . ?
O8 N14 C13 C11 -167.7(2) . . . . ?
O9 N17 C12 N16 -176.6(2) . . . . ?
O9 N17 C12 C11 0.9(4) . . . . ?
O10 N17 C12 N16 3.6(4) . . . . ?
O10 N17 C12 C11 -178.9(3) . . . . ?
N1 N2 C1 N4 177.11(19) . . . . ?
N1 N2 C1 C2 -0.5(3) . . . . ?
N2 N1 C3 N3 176.47(19) . . . . ?
N2 N1 C3 C2 0.2(3) . . . . ?
N2 C1 C2 C3 0.6(3) . . . . ?
N2 C1 C2 C4 -174.7(2) . . . . ?
N4 C1 C2 C3 -176.8(2) . . . . ?
N4 C1 C2 C4 7.9(4) . . . . ?
N5 N6 C5 N7 0.2(3) . . . . ?
N5 N6 C5 C6 179.0(2) . . . . ?
N6 N5 C4 N7 -0.2(3) . . . . ?
N6 N5 C4 C2 178.0(2) . . . . ?
N6 C5 C6 N8 154.5(2) . . . . ?
N6 C5 C6 C7 -35.7(4) . . . . ?
N7 C5 C6 N8 -26.8(3) . . . . ?
N7 C5 C6 C7 142.9(3) . . . . ?
N8 N9 C8 C7 2.3(3) . . . . ?
N8 N9 C8 C9 -179.24(19) . . . . ?
N8 C6 C7 N10 -173.2(2) . . . . ?
N8 C6 C7 C8 1.2(3) . . . . ?
N9 N8 C6 C5 172.17(19) . . . . ?
N9 N8 C6 C7 0.1(3) . . . . ?
N9 C8 C9 N11 143.3(2) . . . . ?
N9 C8 C9 N12 -33.6(3) . . . . ?
N10 C7 C8 N9 172.4(2) . . . . ?
N10 C7 C8 C9 -5.7(4) . . . . ?
N11 N13 C10 N12 0.4(3) . . . . ?
N11 N13 C10 C11 -172.6(2) . . . . ?
N12 C10 C11 C12 -87.9(3) . . . . ?
N12 C10 C11 C13 89.1(3) . . . . ?
N13 N11 C9 N12 -0.9(3) . . . . ?
N13 N11 C9 C8 -178.0(2) . . . . ?
N13 C10 C11 C12 84.1(3) . . . . ?
N13 C10 C11 C13 -98.9(3) . . . . ?
N15 N16 C12 N17 177.5(2) . . . . ?
N15 N16 C12 C11 -0.3(3) . . . . ?
N16 N15 C13 N14 -175.5(2) . . . . ?
N16 N15 C13 C11 1.0(3) . . . . ?
C1 C2 C3 N1 -0.5(2) . . . . ?
C1 C2 C3 N3 -176.2(2) . . . . ?
C1 C2 C4 N5 -122.2(3) . . . . ?
C1 C2 C4 N7 56.0(3) . . . . ?
C3 N1 N2 C1 0.2(2) . . . . ?
C3 C2 C4 N5 64.0(4) . . . . ?
C3 C2 C4 N7 -117.9(3) . . . . ?
C4 N5 N6 C5 0.0(2) . . . . ?
C4 N7 C5 N6 -0.3(3) . . . . ?
C4 N7 C5 C6 -179.2(2) . . . . ?
C4 C2 C3 N1 174.6(2) . . . . ?
C4 C2 C3 N3 -1.1(4) . . . . ?
C5 N7 C4 N5 0.4(3) . . . . ?
C5 N7 C4 C2 -177.9(2) . . . . ?
C5 C6 C7 N10 16.5(4) . . . . ?
C5 C6 C7 C8 -169.0(2) . . . . ?
C6 N8 N9 C8 -1.5(3) . . . . ?
C6 C7 C8 N9 -2.0(2) . . . . ?
C6 C7 C8 C9 179.8(2) . . . . ?
C7 C8 C9 N11 -38.8(4) . . . . ?
C7 C8 C9 N12 144.3(3) . . . . ?
C9 N11 N13 C10 0.3(3) . . . . ?
C9 N12 C10 N13 -0.9(3) . . . . ?
C9 N12 C10 C11 172.0(2) . . . . ?
C10 N12 C9 N11 1.2(3) . . . . ?
C10 N12 C9 C8 178.4(2) . . . . ?
C10 C11 C12 N16 178.7(2) . . . . ?
C10 C11 C12 N17 1.0(4) . . . . ?
C10 C11 C13 N14 -2.6(4) . . . . ?
C10 C11 C13 N15 -178.7(2) . . . . ?
C12 C11 C13 N14 175.0(2) . . . . ?
C12 C11 C13 N15 -1.1(2) . . . . ?
C13 N15 N16 C12 -0.4(3) . . . . ?
C13 C11 C12 N16 0.9(3) . . . . ?
C13 C11 C12 N17 -176.7(2) . . . . ?
O11 N20 C16 N18 -14.2(3) . . . . ?
O11 N20 C16 C15 166.5(2) . . . . ?
O12 N20 C16 N18 165.6(2) . . . . ?
O12 N20 C16 C15 -13.8(4) . . . . ?
O13 N21 C14 N19 -8.2(3) . . . . ?
O13 N21 C14 C15 164.6(2) . . . . ?
O14 N21 C14 N19 172.9(2) . . . . ?
O14 N21 C14 C15 -14.3(4) . . . . ?
O15 N27 C20 C19 14.7(4) . . . . ?
O15 N27 C20 C21 -163.5(3) . . . . ?
O16 N27 C20 C19 -166.1(3) . . . . ?
O16 N27 C20 C21 15.7(4) . . . . ?
O17 N34 C26 N33 0.8(4) . . . . ?
O17 N34 C26 C24 178.6(3) . . . . ?
O18 N34 C26 N33 -177.8(2) . . . . ?
O18 N34 C26 C24 0.1(4) . . . . ?
O19 N31 C25 N32 167.1(2) . . . . ?
O19 N31 C25 C24 -5.4(4) . . . . ?
O20 N31 C25 N32 -11.4(3) . . . . ?
O20 N31 C25 C24 176.1(2) . . . . ?
N18 N19 C14 N21 174.23(19) . . . . ?
N18 N19 C14 C15 0.3(3) . . . . ?
N19 N18 C16 N20 -178.22(19) . . . . ?
N19 N18 C16 C15 1.2(3) . . . . ?
N19 C14 C15 C16 0.4(2) . . . . ?
N19 C14 C15 C17 -179.6(2) . . . . ?
N21 C14 C15 C16 -172.9(2) . . . . ?
N21 C14 C15 C17 7.1(4) . . . . ?
N22 C18 C19 N25 -129.4(3) . . . . ?
N22 C18 C19 C20 48.9(4) . . . . ?
N23 N24 C18 N22 -0.4(3) . . . . ?
N23 N24 C18 C19 179.5(2) . . . . ?
N24 N23 C17 N22 -0.2(3) . . . . ?
N24 N23 C17 C15 -177.9(2) . . . . ?
N24 C18 C19 N25 50.6(3) . . . . ?
N24 C18 C19 C20 -131.1(3) . . . . ?
N25 N26 C21 C20 1.1(3) . . . . ?
N25 N26 C21 C22 -178.2(2) . . . . ?
N25 C19 C20 N27 -178.5(2) . . . . ?
N25 C19 C20 C21 0.0(3) . . . . ?
N26 N25 C19 C18 179.3(2) . . . . ?
N26 N25 C19 C20 0.7(3) . . . . ?
N26 C21 C22 N28 30.8(3) . . . . ?
N26 C21 C22 N30 -146.5(2) . . . . ?
N27 C20 C21 N26 177.8(2) . . . . ?
N27 C20 C21 C22 -3.0(4) . . . . ?
N28 N29 C23 N30 0.0(3) . . . . ?
N28 N29 C23 C24 -179.7(2) . . . . ?
N29 N28 C22 N30 -0.2(3) . . . . ?
N29 N28 C22 C21 -177.9(2) . . . . ?
N29 C23 C24 C25 -65.3(4) . . . . ?
N29 C23 C24 C26 113.5(3) . . . . ?
N30 C23 C24 C25 115.1(3) . . . . ?
N30 C23 C24 C26 -66.1(4) . . . . ?
N32 N33 C26 N34 178.0(2) . . . . ?
N32 N33 C26 C24 -0.1(3) . . . . ?
N33 N32 C25 N31 -173.56(19) . . . . ?
N33 N32 C25 C24 0.4(3) . . . . ?
C14 C15 C16 N18 -1.0(3) . . . . ?
C14 C15 C16 N20 178.3(2) . . . . ?
C14 C15 C17 N22 -108.7(3) . . . . ?
C14 C15 C17 N23 68.7(3) . . . . ?
C16 N18 N19 C14 -0.9(2) . . . . ?
C16 C15 C17 N22 71.3(3) . . . . ?
C16 C15 C17 N23 -111.4(3) . . . . ?
C17 N22 C18 N24 0.3(3) . . . . ?
C17 N22 C18 C19 -179.6(2) . . . . ?
C17 N23 N24 C18 0.4(3) . . . . ?
C17 C15 C16 N18 179.0(2) . . . . ?
C17 C15 C16 N20 -1.6(4) . . . . ?
C18 N22 C17 N23 -0.1(3) . . . . ?
C18 N22 C17 C15 177.6(2) . . . . ?
C18 C19 C20 N27 3.0(4) . . . . ?
C18 C19 C20 C21 -178.5(2) . . . . ?
C19 N25 N26 C21 -1.1(3) . . . . ?
C19 C20 C21 N26 -0.7(3) . . . . ?
C19 C20 C21 C22 178.5(3) . . . . ?
C20 C21 C22 N28 -148.3(3) . . . . ?
C20 C21 C22 N30 34.4(4) . . . . ?
C22 N28 N29 C23 0.1(3) . . . . ?
C22 N30 C23 N29 -0.1(3) . . . . ?
C22 N30 C23 C24 179.5(2) . . . . ?
C23 N30 C22 N28 0.2(3) . . . . ?
C23 N30 C22 C21 177.7(2) . . . . ?
C23 C24 C25 N31 -8.2(4) . . . . ?
C23 C24 C25 N32 178.7(2) . . . . ?
C23 C24 C26 N33 -178.7(2) . . . . ?
C23 C24 C26 N34 3.3(4) . . . . ?
C25 N32 N33 C26 -0.2(2) . . . . ?
C25 C24 C26 N33 0.3(3) . . . . ?
C25 C24 C26 N34 -177.6(2) . . . . ?
C26 C24 C25 N31 172.7(2) . . . . ?
C26 C24 C25 N32 -0.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_20220914_zm_
_database_code_depnum_ccdc_archive 'CCDC 2240059'
loop_
_audit_author_name
_audit_author_address
FOX-f
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2023-02-06 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)

;
_audit_creation_date             2022-12-25
_chemical_formula_sum            'C9 H8 N10 O8 S'
_chemical_name_systematic        
;
123
;
_chemical_formula_weight         416.310
_refine_ls_R_factor_all          0.040
_cell_length_a                   14.8387(6)
_cell_length_b                   10.0023(6)
_cell_length_c                   22.8813(11)
_cell_angle_alpha                90.000
_cell_angle_beta                 104.593(3)
_cell_angle_gamma                90.000
_cell_volume                     3286.5(3)
_cell_formula_units_Z            8
_symmetry_cell_setting           monoclinic
_symmetry_int_tables_number      15
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  -C_2yc

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

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


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
O1 O 0.7218(1) 0.9874(1) 0.2632(1) 1.000 8 f ? d Uani 0.0357(3)
O2 O 1.0002(2) 0.9696(3) 0.3335(1) 1.000 8 f ? d Uani 0.0978(8)
O3 O 0.9771(2) 0.7650(2) 0.3086(1) 1.000 8 f ? d Uani 0.0830(7)
O4 O 0.7369(1) 0.2963(2) 0.3297(1) 1.000 8 f ? d Uani 0.0398(3)
O5 O 0.7427(1) 0.1129(1) 0.3815(1) 1.000 8 f ? d Uani 0.0407(3)
O6 O 0.6809(1) 0.6602(1) 0.5110(1) 1.000 8 f ? d Uani 0.0357(3)
O7 O 0.5878(1) 0.5373(2) 0.5481(1) 1.000 8 f ? d Uani 0.0412(3)
N1 N 0.9502(1) 0.8773(2) 0.3167(1) 1.000 8 f ? d Uani 0.0461(5)
N2 N 0.8151(1) 0.9986(2) 0.2697(1) 1.000 8 f ? d Uani 0.0360(4)
N3 N 0.7006(1) 0.8777(2) 0.2940(1) 1.000 8 f ? d Uani 0.0312(3)
N4 N 0.8622(1) 0.6302(2) 0.3738(1) 1.000 8 f ? d Uani 0.0300(3)
N5 N 0.8347(1) 0.5301(2) 0.4049(1) 1.000 8 f ? d Uani 0.0294(3)
H5 H 0.8688(17) 0.461(3) 0.4178(11) 1.000 8 f ? d Uiso 0.040(6)
N6 N 0.7092(1) 0.6512(1) 0.3729(1) 1.000 8 f ? d Uani 0.0239(3)
N7 N 0.7253(1) 0.2320(2) 0.3726(1) 1.000 8 f ? d Uani 0.0289(3)
N8 N 0.6458(1) 0.2338(2) 0.4509(1) 1.000 8 f ? d Uani 0.0278(3)
N9 N 0.6217(1) 0.3251(2) 0.4864(1) 1.000 8 f ? d Uani 0.0267(3)
H9 H 0.5912(18) 0.296(3) 0.5155(12) 1.000 8 f ? d Uiso 0.051(7)
N10 N 0.6391(1) 0.5565(2) 0.5143(1) 1.000 8 f ? d Uani 0.0271(3)
C1 C 0.8502(1) 0.8975(2) 0.3026(1) 1.000 8 f ? d Uani 0.0302(4)
C2 C 0.7798(1) 0.8196(2) 0.3186(1) 1.000 8 f ? d Uani 0.0248(3)
C3 C 0.7847(1) 0.6999(2) 0.3557(1) 1.000 8 f ? d Uani 0.0242(3)
C4 C 0.7447(1) 0.5433(2) 0.4034(1) 1.000 8 f ? d Uani 0.0232(3)
C5 C 0.6966(1) 0.4408(2) 0.4303(1) 1.000 8 f ? d Uani 0.0233(3)
C6 C 0.6899(1) 0.3037(2) 0.4173(1) 1.000 8 f ? d Uani 0.0254(3)
C7 C 0.6517(1) 0.4475(2) 0.4764(1) 1.000 8 f ? d Uani 0.0240(3)
S1 S 0.4808(0) 0.2318(0) 0.5958(0) 1.000 8 f ? d Uani 0.02505(14)
O8 O 0.5615(1) 0.1970(1) 0.5679(1) 1.000 8 f ? d Uani 0.0324(3)
C8 C 0.4066(1) 0.0902(2) 0.5793(1) 1.000 8 f ? d Uani 0.0382(4)
H8A H 0.3784 0.0861 0.5358 1.000 8 f ? calc Uiso 0.05700
H8B H 0.3575 0.0975 0.6009 1.000 8 f ? calc Uiso 0.05700
H8C H 0.4430 0.0089 0.5922 1.000 8 f ? calc Uiso 0.05700
C9 C 0.5249(2) 0.2053(3) 0.6745(1) 1.000 8 f ? d Uani 0.0444(5)
H9A H 0.5492 0.1141 0.6816 1.000 8 f ? calc Uiso 0.06700
H9B H 0.4748 0.2179 0.6949 1.000 8 f ? calc Uiso 0.06700
H9C H 0.5750 0.2694 0.6906 1.000 8 f ? calc Uiso 0.06700



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
O1 N2 . . 1.359(2) no
O1 N3 . . 1.3818(19) no
O2 N1 . . 1.186(3) no
O3 N1 . . 1.222(3) no
O4 N7 . . 1.221(2) no
O5 N7 . . 1.225(2) no
O6 N10 . . 1.221(2) no
O7 N10 . . 1.228(2) no
N1 C1 . . 1.452(3) no
N2 C1 . . 1.290(3) no
N3 C2 . . 1.306(2) no
N4 N5 . . 1.350(2) no
N4 C3 . . 1.319(2) no
N5 H5 . . 0.86(3) no
N5 C4 . . 1.335(2) no
N6 C3 . . 1.367(2) no
N6 C4 . . 1.321(2) no
N7 C6 . . 1.452(2) no
N8 N9 . . 1.330(2) no
N8 C6 . . 1.327(2) no
N9 H9 . . 0.94(3) no
N9 C7 . . 1.342(2) no
N10 C7 . . 1.435(2) no
C1 C2 . . 1.422(2) no
C2 C3 . . 1.459(2) no
C4 C5 . . 1.470(2) no
C5 C6 . . 1.401(2) no
C5 C7 . . 1.383(2) no
S1 O8 . . 1.5332(12) no
S1 C8 . . 1.775(2) no
S1 C9 . . 1.775(2) no
C8 H8A . . 0.9800 no
C8 H8B . . 0.9800 no
C8 H8C . . 0.9800 no
C9 H9A . . 0.9800 no
C9 H9B . . 0.9800 no
C9 H9C . . 0.9800 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 O1 N3 . . . 111.48(13) no
O2 N1 O3 . . . 124.3(2) no
O2 N1 C1 . . . 119.0(2) no
O3 N1 C1 . . . 116.7(2) no
C1 N2 O1 . . . 104.46(14) no
C2 N3 O1 . . . 106.09(14) no
C3 N4 N5 . . . 101.68(14) no
N4 N5 H5 . . . 123.0(16) no
C4 N5 N4 . . . 110.27(15) no
C4 N5 H5 . . . 125.9(16) no
C4 N6 C3 . . . 101.37(14) no
O4 N7 O5 . . . 125.45(15) no
O4 N7 C6 . . . 117.06(15) no
O5 N7 C6 . . . 117.47(14) no
C6 N8 N9 . . . 103.87(14) no
N8 N9 H9 . . . 118.1(17) no
N8 N9 C7 . . . 111.70(14) no
C7 N9 H9 . . . 130.1(16) no
O6 N10 O7 . . . 125.24(15) no
O6 N10 C7 . . . 117.54(14) no
O7 N10 C7 . . . 117.21(15) no
N2 C1 N1 . . . 118.58(16) no
N2 C1 C2 . . . 111.41(17) no
C2 C1 N1 . . . 129.99(17) no
N3 C2 C1 . . . 106.56(16) no
N3 C2 C3 . . . 121.57(16) no
C1 C2 C3 . . . 131.85(17) no
N4 C3 N6 . . . 115.73(15) no
N4 C3 C2 . . . 121.86(15) no
N6 C3 C2 . . . 122.40(15) no
N5 C4 C5 . . . 120.59(15) no
N6 C4 N5 . . . 110.94(14) no
N6 C4 C5 . . . 128.36(15) no
C6 C5 C4 . . . 127.49(15) no
C7 C5 C4 . . . 131.60(16) no
C7 C5 C6 . . . 100.80(14) no
N8 C6 N7 . . . 117.77(15) no
N8 C6 C5 . . . 114.29(15) no
C5 C6 N7 . . . 127.94(15) no
N9 C7 N10 . . . 119.37(14) no
N9 C7 C5 . . . 109.32(15) no
C5 C7 N10 . . . 131.18(15) no
O8 S1 C8 . . . 103.75(9) no
O8 S1 C9 . . . 105.18(9) no
C8 S1 C9 . . . 98.44(11) no
S1 C8 H8A . . . 109.50 no
S1 C8 H8B . . . 109.50 no
S1 C8 H8C . . . 109.50 no
H8A C8 H8B . . . 109.50 no
H8A C8 H8C . . . 109.50 no
H8B C8 H8C . . . 109.50 no
S1 C9 H9A . . . 109.50 no
S1 C9 H9B . . . 109.50 no
S1 C9 H9C . . . 109.50 no
H9A C9 H9B . . . 109.50 no
H9A C9 H9C . . . 109.50 no
H9B C9 H9C . . . 109.50 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
O1 N2 C1 N1 . . . . 178.06(16) no
O1 N2 C1 C2 . . . . -0.59(19) no
O1 N3 C2 C1 . . . . 0.63(18) no
O1 N3 C2 C3 . . . . 179.21(14) no
O2 N1 C1 N2 . . . . 47.0(3) no
O2 N1 C1 C2 . . . . -134.6(3) no
O3 N1 C1 N2 . . . . -131.2(2) no
O3 N1 C1 C2 . . . . 47.1(3) no
O4 N7 C6 N8 . . . . 156.20(16) no
O4 N7 C6 C5 . . . . -24.1(3) no
O5 N7 C6 N8 . . . . -25.2(2) no
O5 N7 C6 C5 . . . . 154.45(18) no
O6 N10 C7 N9 . . . . 167.48(15) no
O6 N10 C7 C5 . . . . -7.9(3) no
O7 N10 C7 N9 . . . . -11.5(2) no
O7 N10 C7 C5 . . . . 173.06(17) no
N1 C1 C2 N3 . . . . -178.49(18) no
N1 C1 C2 C3 . . . . 3.1(3) no
N2 O1 N3 C2 . . . . -1.05(18) no
N2 C1 C2 N3 . . . . 0.0(2) no
N2 C1 C2 C3 . . . . -178.40(17) no
N3 O1 N2 C1 . . . . 1.01(18) no
N3 C2 C3 N4 . . . . 170.51(16) no
N3 C2 C3 N6 . . . . -8.2(2) no
N4 N5 C4 N6 . . . . -1.1(2) no
N4 N5 C4 C5 . . . . 175.50(15) no
N5 N4 C3 N6 . . . . -0.15(19) no
N5 N4 C3 C2 . . . . -178.96(15) no
N5 C4 C5 C6 . . . . -55.8(2) no
N5 C4 C5 C7 . . . . 119.7(2) no
N6 C4 C5 C6 . . . . 120.1(2) no
N6 C4 C5 C7 . . . . -64.4(3) no
N8 N9 C7 N10 . . . . -174.63(14) no
N8 N9 C7 C5 . . . . 1.7(2) no
N9 N8 C6 N7 . . . . -179.61(14) no
N9 N8 C6 C5 . . . . 0.7(2) no
C1 C2 C3 N4 . . . . -11.3(3) no
C1 C2 C3 N6 . . . . 169.95(17) no
C3 N4 N5 C4 . . . . 0.71(19) no
C3 N6 C4 N5 . . . . 0.88(18) no
C3 N6 C4 C5 . . . . -175.35(16) no
C4 N6 C3 N4 . . . . -0.44(19) no
C4 N6 C3 C2 . . . . 178.35(15) no
C4 C5 C6 N7 . . . . -2.8(3) no
C4 C5 C6 N8 . . . . 176.84(16) no
C4 C5 C7 N9 . . . . -177.49(16) no
C4 C5 C7 N10 . . . . -1.7(3) no
C6 N8 N9 C7 . . . . -1.42(19) no
C6 C5 C7 N9 . . . . -1.15(18) no
C6 C5 C7 N10 . . . . 174.60(17) no
C7 C5 C6 N7 . . . . -179.40(16) no
C7 C5 C6 N8 . . . . 0.3(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_df_a
_database_code_depnum_ccdc_archive 'CCDC 2240060'
loop_
_audit_author_name
_audit_author_address
FOX-f
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2023-02-06 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H30 N22 O12 S4'
_chemical_formula_weight         922.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.3925(10)
_cell_length_b                   9.5809(8)
_cell_length_c                   15.0000(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.347(3)
_cell_angle_gamma                90
_cell_volume                     1899.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    1975
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      22.37

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.339
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20235
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.532
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4358
_reflns_number_gt                2465
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.9079P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4358
_refine_ls_number_parameters     380
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.0863
_refine_ls_wR_factor_ref         0.2568
_refine_ls_wR_factor_gt          0.2241
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_restrained_S_all      1.303
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.9081(2) 0.1139(2) 0.31964(11) 0.0763(9) Uani 0.812(6) 1 d . U P A 1
N7 N 0.6070(2) 0.1480(3) 0.91115(19) 0.0371(7) Uani 1 1 d . . . B 1
N9 N 0.7064(3) 0.2608(3) 0.7612(2) 0.0398(7) Uani 1 1 d . . . B 1
N12 N 0.5213(3) 0.0403(3) 1.0296(2) 0.0426(8) Uani 1 1 d . . . B 1
N5 N 0.7549(3) 0.4436(3) 0.8538(2) 0.0408(8) Uani 1 1 d . . . B 1
N6 N 0.7759(2) 0.4679(3) 0.7699(2) 0.0395(7) Uani 1 1 d . . . B 1
H6 H 0.805222 0.543815 0.753615 0.047 Uiso 1 1 d R U . B 1
O2 O 0.9118(3) 0.1686(3) 0.6845(2) 0.0637(9) Uani 1 1 d . . . B 1
O3 O 0.5999(3) 0.5620(4) 0.6306(2) 0.0790(11) Uani 1 1 d . . . B 1
N11 N 0.6413(3) 0.2177(4) 1.0568(2) 0.0535(10) Uani 1 1 d . . . B 1
O1 O 0.9196(3) 0.1077(4) 0.5461(2) 0.0796(11) Uani 1 1 d . . . B 1
N10 N 0.6955(3) 0.2918(4) 1.0051(2) 0.0516(9) Uani 1 1 d . . . B 1
H10 H 0.738843 0.358216 1.024971 0.062 Uiso 1 1 d R U . B 1
N3 N 0.7842(3) 0.3066(4) 0.4819(2) 0.0562(10) Uani 1 1 d . . . B 1
H3 H 0.812138 0.266382 0.439349 0.067 Uiso 1 1 d R U . B 1
C6 C 0.6739(3) 0.2500(4) 0.9201(2) 0.0370(8) Uani 1 1 d . . . B 1
C4 C 0.7457(3) 0.3597(4) 0.7145(2) 0.0365(8) Uani 1 1 d . . . B 1
C7 C 0.5893(3) 0.1321(4) 0.9971(2) 0.0396(9) Uani 1 1 d . . . B 1
C5 C 0.7144(3) 0.3178(4) 0.8454(2) 0.0363(8) Uani 1 1 d . . . B 1
N1 N 0.6196(3) 0.5399(4) 0.5561(2) 0.0607(10) Uani 1 1 d . . . B 1
N4 N 0.8848(3) 0.1763(4) 0.6025(3) 0.0562(10) Uani 1 1 d . . . B 1
N2 N 0.7147(3) 0.4037(4) 0.4672(2) 0.0590(10) Uani 1 1 d . . . B 1
C2 C 0.7498(3) 0.3571(4) 0.6189(2) 0.0408(9) Uani 1 1 d . . . B 1
O4 O 0.5814(3) 0.6030(4) 0.4884(2) 0.0891(13) Uani 1 1 d . . . B 1
C3 C 0.8077(3) 0.2757(4) 0.5712(3) 0.0452(10) Uani 1 1 d . . . B 1
C1 C 0.6936(3) 0.4346(4) 0.5481(3) 0.0490(10) Uani 1 1 d . . . B 1
C9 C 0.8442(10) -0.0295(11) 0.2659(7) 0.124(4) Uani 0.812(6) 1 d . U P A 1
H9A H 0.843008 -0.105149 0.309629 0.187 Uiso 0.812(6) 1 d R U P A 1
H9B H 0.879192 -0.061203 0.217006 0.187 Uiso 0.812(6) 1 d R U P A 1
H9C H 0.774711 -0.002676 0.240749 0.187 Uiso 0.812(6) 1 d R U P A 1
C8 C 0.9545(7) 0.1679(10) 0.2275(6) 0.106(3) Uani 0.812(6) 1 d . U P A 1
H8A H 0.898446 0.194191 0.179985 0.158 Uiso 0.812(6) 1 d R U P A 1
H8B H 0.993368 0.092139 0.205612 0.158 Uiso 0.812(6) 1 d R U P A 1
H8C H 0.998683 0.248734 0.243211 0.158 Uiso 0.812(6) 1 d R U P A 1
O5 O 0.8291(3) 0.2229(5) 0.3335(2) 0.0667(14) Uani 0.812(6) 1 d . U P A 1
C11 C 0.9295(11) 0.5479(17) 0.2396(8) 0.101(4) Uani 0.5 1 d D U P C 1
H11A H 0.895334 0.638372 0.239592 0.151 Uiso 0.5 1 d R U P C 1
H11B H 0.998502 0.555825 0.273040 0.151 Uiso 0.5 1 d R U P C 1
H11C H 0.892116 0.477880 0.268554 0.151 Uiso 0.5 1 d R U P C 1
C10 C 0.9735(9) 0.6553(11) 0.0898(10) 0.106(4) Uani 0.5 1 d D U P C 1
H10A H 0.986876 0.643290 0.027904 0.158 Uiso 0.5 1 d R U P C 1
H10B H 1.035541 0.685795 0.128809 0.158 Uiso 0.5 1 d R U P C 1
H10C H 0.920575 0.725743 0.090382 0.158 Uiso 0.5 1 d R U P C 1
O6 O 0.8260(4) 0.4827(6) 0.0826(3) 0.1006(18) Uani 0.5 1 d D U P C 1
S2 S 0.9340(3) 0.4980(4) 0.1291(2) 0.0882(10) Uani 0.5 1 d D U P C 1
S6 S 0.8448(11) 0.0850(15) 0.3148(9) 0.117(4) Uani 0.188(6) 1 d D U P A -2
C18 C 0.802(3) -0.023(5) 0.223(2) 0.146(14) Uani 0.188(6) 1 d D U P A -2
H18A H 0.728612 -0.031870 0.216491 0.220 Uiso 0.188(6) 1 d R U P A -2
H18B H 0.833682 -0.114895 0.233174 0.220 Uiso 0.188(6) 1 d R U P A -2
H18C H 0.820161 0.017856 0.167565 0.220 Uiso 0.188(6) 1 d R U P A -2
C19 C 0.902(3) -0.032(4) 0.384(2) 0.159(14) Uani 0.188(6) 1 d D U P A -2
H19A H 0.885244 -0.017265 0.444578 0.238 Uiso 0.188(6) 1 d R U P A -2
H19B H 0.975569 -0.023213 0.386711 0.238 Uiso 0.188(6) 1 d R U P A -2
H19C H 0.880644 -0.125728 0.362876 0.238 Uiso 0.188(6) 1 d R U P A -2
O8 O 0.745(2) 0.125(4) 0.343(2) 0.169(12) Uani 0.188(6) 1 d D U P A -2
S3 S 0.9086(5) 0.5636(7) 0.0471(5) 0.0877(18) Uani 0.25 1 d D U P D -2
C12 C 0.957(3) 0.643(3) 0.1533(17) 0.107(9) Uani 0.25 1 d D U P D -2
H12A H 0.901431 0.680975 0.180601 0.161 Uiso 0.25 1 d R U P D -2
H12B H 1.004035 0.718552 0.144140 0.161 Uiso 0.25 1 d R U P D -2
H12C H 0.993520 0.572500 0.193548 0.161 Uiso 0.25 1 d R U P D -2
C13 C 0.999(2) 0.444(3) 0.032(2) 0.131(11) Uani 0.25 1 d D U P D -2
H13A H 1.033928 0.411486 0.090807 0.196 Uiso 0.25 1 d R U P D -2
H13B H 1.048198 0.487552 -0.001272 0.196 Uiso 0.25 1 d R U P D -2
H13C H 0.967103 0.364567 -0.002660 0.196 Uiso 0.25 1 d R U P D -2
O6A O 0.8260(4) 0.4827(6) 0.0826(3) 0.1006(18) Uani 0.25 1 d . . P D -2
S4 S 0.8654(8) 0.4475(11) 0.1816(7) 0.063(2) Uani 0.125 1 d D U P E 3
O6B O 0.8260(4) 0.4827(6) 0.0826(3) 0.1006(18) Uani 0.125 1 d . . P E 3
C16 C 0.976(2) 0.357(4) 0.189(3) 0.073(11) Uani 0.125 1 d D U P E 3
H16A H 0.963044 0.257532 0.198238 0.110 Uiso 0.125 1 d R U P E 3
H16B H 1.024006 0.391825 0.240847 0.110 Uiso 0.125 1 d R U P E 3
H16C H 1.004194 0.369324 0.133709 0.110 Uiso 0.125 1 d R U P E 3
C17 C 0.917(4) 0.597(4) 0.235(6) 0.11(3) Uani 0.125 1 d D U P E 3
H17A H 0.940861 0.657547 0.190141 0.159 Uiso 0.125 1 d R U P E 3
H17B H 0.973402 0.571532 0.281706 0.159 Uiso 0.125 1 d R U P E 3
H17C H 0.864883 0.645392 0.261840 0.159 Uiso 0.125 1 d R U P E 3
S5 S 0.8724(10) 0.5581(14) 0.1224(9) 0.073(3) Uani 0.125 1 d . U P F 4
O7 O 0.878(2) 0.406(3) 0.0863(17) 0.050(6) Uani 0.125 1 d . U P F 4
C11A C 0.9295(11) 0.5479(17) 0.2396(8) 0.101(4) Uani 0.125 1 d . . P F 4
H11D H 0.934876 0.450156 0.258583 0.151 Uiso 0.125 1 d R U P F 4
H11E H 0.887484 0.598883 0.276512 0.151 Uiso 0.125 1 d R U P F 4
H11F H 0.997148 0.589917 0.247514 0.151 Uiso 0.125 1 d R U P F 4
C10A C 0.9735(9) 0.6553(11) 0.0898(10) 0.106(4) Uani 0.125 1 d . . P F 4
H10D H 0.949049 0.707932 0.034549 0.158 Uiso 0.125 1 d R U P F 4
H10E H 1.027554 0.591492 0.078609 0.158 Uiso 0.125 1 d R U P F 4
H10F H 1.000666 0.720490 0.138212 0.158 Uiso 0.125 1 d R U P F 4


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O5 1.524(5) . ?
S1 C8 1.687(9) . ?
S1 C9 1.745(10) . ?
N7 C6 1.318(5) . ?
N7 C7 1.357(4) . ?
N9 C4 1.335(5) . ?
N9 C5 1.363(5) . ?
N12 N12 1.243(6) 3_657 ?
N12 C7 1.408(5) . ?
N5 C5 1.320(5) . ?
N5 N6 1.354(4) . ?
N6 C4 1.348(5) . ?
N6 H6 0.8800 . ?
O2 N4 1.226(5) . ?
O3 N1 1.207(5) . ?
N11 C7 1.325(5) . ?
N11 N10 1.348(4) . ?
O1 N4 1.223(5) . ?
N10 C6 1.324(5) . ?
N10 H10 0.8800 . ?
N3 N2 1.309(5) . ?
N3 C3 1.358(5) . ?
N3 H3 0.8800 . ?
C6 C5 1.473(5) . ?
C4 C2 1.445(5) . ?
N1 O4 1.221(5) . ?
N1 C1 1.434(6) . ?
N4 C3 1.427(6) . ?
N2 C1 1.324(5) . ?
C2 C3 1.378(5) . ?
C2 C1 1.409(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 S2 1.736(12) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 S2 1.732(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O6 S2 1.507(6) . ?
S6 O8 1.512(17) . ?
S6 C19 1.635(18) . ?
S6 C18 1.742(18) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
S3 O6A 1.516(8) . ?
S3 C13 1.710(18) . ?
S3 C12 1.791(17) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
S4 O6B 1.530(11) . ?
S4 C16 1.703(19) . ?
S4 C17 1.72(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
S5 O7 1.56(3) . ?
S5 C10A 1.777(16) . ?
S5 C11A 1.802(18) . ?
C11A H11D 0.9783 . ?
C11A H11E 0.9812 . ?
C11A H11F 0.9806 . ?
C10A H10D 0.9796 . ?
C10A H10E 0.9823 . ?
C10A H10F 0.9821 . ?

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
O5 S1 C8 104.9(4) . . ?
O5 S1 C9 107.7(5) . . ?
C8 S1 C9 94.6(5) . . ?
C6 N7 C7 102.0(3) . . ?
C4 N9 C5 102.9(3) . . ?
N12 N12 C7 112.9(4) 3_657 . ?
C5 N5 N6 102.2(3) . . ?
C4 N6 N5 110.7(3) . . ?
C4 N6 H6 124.6 . . ?
N5 N6 H6 124.6 . . ?
C7 N11 N10 102.1(3) . . ?
C6 N10 N11 110.0(3) . . ?
C6 N10 H10 125.0 . . ?
N11 N10 H10 125.0 . . ?
N2 N3 C3 111.5(4) . . ?
N2 N3 H3 124.2 . . ?
C3 N3 H3 124.3 . . ?
N7 C6 N10 111.2(3) . . ?
N7 C6 C5 125.3(3) . . ?
N10 C6 C5 123.3(3) . . ?
N9 C4 N6 109.1(3) . . ?
N9 C4 C2 126.2(3) . . ?
N6 C4 C2 124.6(3) . . ?
N11 C7 N7 114.8(3) . . ?
N11 C7 N12 116.8(3) . . ?
N7 C7 N12 128.4(3) . . ?
N5 C5 N9 115.1(3) . . ?
N5 C5 C6 121.8(3) . . ?
N9 C5 C6 123.0(3) . . ?
O3 N1 O4 124.0(4) . . ?
O3 N1 C1 117.3(4) . . ?
O4 N1 C1 118.7(4) . . ?
O1 N4 O2 125.3(4) . . ?
O1 N4 C3 117.9(4) . . ?
O2 N4 C3 116.8(4) . . ?
N3 N2 C1 104.8(4) . . ?
C3 C2 C1 100.6(3) . . ?
C3 C2 C4 129.8(4) . . ?
C1 C2 C4 129.6(4) . . ?
N3 C3 C2 109.2(4) . . ?
N3 C3 N4 120.6(4) . . ?
C2 C3 N4 130.1(4) . . ?
N2 C1 C2 113.9(4) . . ?
N2 C1 N1 119.2(4) . . ?
C2 C1 N1 126.8(4) . . ?
S1 C9 H9A 109.4 . . ?
S1 C9 H9B 109.4 . . ?
H9A C9 H9B 109.5 . . ?
S1 C9 H9C 109.6 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S1 C8 H8A 109.5 . . ?
S1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
S1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
S2 C11 H11A 109.4 . . ?
S2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
S2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
S2 C10 H10A 109.5 . . ?
S2 C10 H10B 109.4 . . ?
H10A C10 H10B 109.5 . . ?
S2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O6 S2 C10 104.5(5) . . ?
O6 S2 C11 106.8(6) . . ?
C10 S2 C11 98.4(8) . . ?
O8 S6 C19 110.1(16) . . ?
O8 S6 C18 100.3(14) . . ?
C19 S6 C18 99.0(14) . . ?
S6 C18 H18A 109.0 . . ?
S6 C18 H18B 109.4 . . ?
H18A C18 H18B 109.5 . . ?
S6 C18 H18C 110.0 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
S6 C19 H19A 109.4 . . ?
S6 C19 H19B 109.3 . . ?
H19A C19 H19B 109.5 . . ?
S6 C19 H19C 109.7 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O6A S3 C13 106.1(12) . . ?
O6A S3 C12 94.9(12) . . ?
C13 S3 C12 103.8(17) . . ?
S3 C12 H12A 109.6 . . ?
S3 C12 H12B 109.7 . . ?
H12A C12 H12B 109.5 . . ?
S3 C12 H12C 109.1 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S3 C13 H13A 109.7 . . ?
S3 C13 H13B 109.3 . . ?
H13A C13 H13B 109.5 . . ?
S3 C13 H13C 109.4 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O6B S4 C16 109.8(16) . . ?
O6B S4 C17 108(3) . . ?
C16 S4 C17 96.6(14) . . ?
S4 C16 H16A 109.6 . . ?
S4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
S4 C16 H16C 109.3 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
S4 C17 H17A 109.4 . . ?
S4 C17 H17B 109.6 . . ?
H17A C17 H17B 109.5 . . ?
S4 C17 H17C 109.4 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O7 S5 C10A 108.0(13) . . ?
O7 S5 C11A 104.4(13) . . ?
C10A S5 C11A 94.3(10) . . ?
S5 C11A H11D 109.6 . . ?
S5 C11A H11E 109.4 . . ?
H11D C11A H11E 109.5 . . ?
S5 C11A H11F 109.5 . . ?
H11D C11A H11F 109.6 . . ?
H11E C11A H11F 109.3 . . ?
S5 C10A H10D 109.7 . . ?
S5 C10A H10E 109.7 . . ?
H10D C10A H10E 109.3 . . ?
S5 C10A H10F 109.7 . . ?
H10D C10A H10F 109.3 . . ?
H10E C10A H10F 109.1 . . ?

_refine_diff_density_max         0.465
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.087



####################################################################### 
# 
# 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_20211569_0m
_database_code_depnum_ccdc_archive 'CCDC 2240058'
loop_
_audit_author_name
_audit_author_address
FOX-f
;Nanjing University of Science and Technology
China
;
_audit_update_record             
;
2023-02-06 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_audit_creation_date             2021-11-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H2 O, C5 H3 N7 O4'
_chemical_formula_sum            'C5 H5 N7 O5'
_chemical_formula_weight         243.16
_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.0502(9)
_cell_length_b                   7.1414(11)
_cell_length_c                   16.024(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.172(8)
_cell_angle_gamma                90
_cell_volume                     911.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3117
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.140
_cell_measurement_theta_min      2.567
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0780 before and 0.0536 after correction. The Ratio of minimum to maximum transmission is 0.8570. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8280
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.399
_diffrn_reflns_theta_min         2.568
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1473
_reflns_number_total             1848
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         1848
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0403
_refine_ls_restrained_S_all      1.080
_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)+(0.0460P)²+0.3773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1049
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 N7(H7), C5(H5)
;
_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
O5 O 0.86654(18) 0.6778(2) 0.63323(9) 0.0358(4) Uani 1 1 d . . . . .
H5A H 0.953803 0.631860 0.614024 0.054 Uiso 1 1 d G . . . .
H5B H 0.785625 0.693743 0.591693 0.054 Uiso 1 1 d G . . . .
O2 O 0.89785(18) 0.2141(2) 0.66615(9) 0.0404(4) Uani 1 1 d . . . . .
O1 O 0.86471(19) 0.1120(2) 0.53756(9) 0.0421(4) Uani 1 1 d . . . . .
O4 O 0.24041(18) 0.4748(2) 0.69118(9) 0.0388(4) Uani 1 1 d . . . . .
N7 N 0.74621(19) 0.4952(2) 0.75857(10) 0.0255(4) Uani 1 1 d . . . . .
H7 H 0.808469 0.555180 0.726374 0.031 Uiso 1 1 calc R . . . .
O3 O 0.14163(18) 0.5002(3) 0.55952(10) 0.0476(5) Uani 1 1 d . . . . .
N5 N 0.5441(2) 0.3201(2) 0.79673(10) 0.0277(4) Uani 1 1 d . . . . .
N6 N 0.6452(2) 0.3907(2) 0.86498(10) 0.0270(4) Uani 1 1 d . . . . .
N3 N 0.25081(19) 0.4529(2) 0.61682(11) 0.0284(4) Uani 1 1 d . . . . .
N2 N 0.3971(2) 0.3031(2) 0.51492(10) 0.0273(4) Uani 1 1 d . . . . .
N4 N 0.8128(2) 0.1892(2) 0.59739(10) 0.0298(4) Uani 1 1 d . . . . .
N1 N 0.5494(2) 0.2319(2) 0.51064(10) 0.0278(4) Uani 1 1 d . . . . .
C2 C 0.5535(2) 0.3399(3) 0.64430(11) 0.0238(4) Uani 1 1 d . . . . .
C1 C 0.3994(2) 0.3666(3) 0.59391(12) 0.0246(4) Uani 1 1 d . . . . .
C3 C 0.6423(2) 0.2545(3) 0.58607(12) 0.0254(4) Uani 1 1 d . . . . .
C4 C 0.6101(2) 0.3862(3) 0.73240(11) 0.0240(4) Uani 1 1 d . . . . .
C5 C 0.7665(2) 0.4931(3) 0.84225(12) 0.0265(4) Uani 1 1 d . . . . .
H5 H 0.852847 0.554386 0.878872 0.032 Uiso 1 1 calc R . . . .
H6 H 0.622(3) 0.357(4) 0.9278(17) 0.058(8) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O5 H5A 0.8701 . ?
O5 H5B 0.8701 . ?
O2 N4 1.225(2) . ?
O1 N4 1.230(2) . ?
O4 N3 1.216(2) . ?
N7 H7 0.8800 . ?
N7 C4 1.360(2) . ?
N7 C5 1.328(2) . ?
O3 N3 1.225(2) . ?
N5 N6 1.363(2) . ?
N5 C4 1.313(2) . ?
N6 C5 1.313(2) . ?
N6 H6 1.08(3) . ?
N3 C1 1.439(2) . ?
N2 N1 1.338(2) . ?
N2 C1 1.342(2) . ?
N4 C3 1.437(2) . ?
N1 C3 1.338(2) . ?
C2 C1 1.393(3) . ?
C2 C3 1.394(3) . ?
C2 C4 1.459(3) . ?
C5 H5 0.9500 . ?

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
H5A O5 H5B 109.5 . . ?
C4 N7 H7 126.8 . . ?
C5 N7 H7 126.8 . . ?
C5 N7 C4 106.45(16) . . ?
C4 N5 N6 103.58(15) . . ?
N5 N6 H6 120.5(14) . . ?
C5 N6 N5 111.49(16) . . ?
C5 N6 H6 128.0(14) . . ?
O4 N3 O3 123.84(17) . . ?
O4 N3 C1 118.71(15) . . ?
O3 N3 C1 117.45(17) . . ?
N1 N2 C1 106.67(15) . . ?
O2 N4 O1 123.94(17) . . ?
O2 N4 C3 117.93(16) . . ?
O1 N4 C3 118.12(16) . . ?
C3 N1 N2 107.84(15) . . ?
C1 C2 C3 99.84(16) . . ?
C1 C2 C4 131.29(17) . . ?
C3 C2 C4 128.86(17) . . ?
N2 C1 N3 119.00(16) . . ?
N2 C1 C2 113.08(16) . . ?
C2 C1 N3 127.92(17) . . ?
N1 C3 N4 118.45(17) . . ?
N1 C3 C2 112.56(16) . . ?
C2 C3 N4 128.99(17) . . ?
N7 C4 C2 123.74(17) . . ?
N5 C4 N7 111.21(16) . . ?
N5 C4 C2 124.93(17) . . ?
N7 C5 H5 126.4 . . ?
N6 C5 N7 107.25(16) . . ?
N6 C5 H5 126.4 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
