##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
#                                                                            #
##############################################################################
                                             
data_global
_audit_creation_method     'from SHELXL-97 with Word-Perfect Macro PRPKAPPA'
_journal_date_recd_electronic     2006-02-01
_journal_date_accepted     2006-02-03
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue      3
_journal_page_first     o969
_journal_page_last     o971
_journal_paper_category     EO
_journal_coeditor_code     LH6596
_publ_contact_author_name
;
Dr Christopher Glidewell
;
_publ_contact_author_address
;
University of St Andrews,
Fife KY16 9ST, UK
;
_publ_contact_author_email     cg@st-andrews.ac.uk
_publ_contact_author_fax     '+1334-463808'
_publ_contact_author_phone     '+1334-463839'
_publ_section_title
;\
4-N-Acetylamino-5-[N-acetyl-N-(tetra-O-acetyl-β-\
D-glucopyranosyl)amino]- 1,3-dimethyluracil
;
loop_
    _publ_author_name
    _publ_author_footnote
    _publ_author_address
    'Sánchez Rodrigo, Adolfo' .
;
Departamento de Química Inorgánica y Orgánica
Universidad de Jaén
23071 Jaén
Spain
;
    'Nogueras Montiel, Manuel' .
;
Departamento de Química Inorgánica y Orgánica
Universidad de Jaén
23071 Jaén
Spain
;
    'Cobo, Justo' .
;
Departamento de Química Inorgánica y Orgánica
Universidad de Jaén
23071 Jaén
Spain
;
    'Low, John N.' .
;
Department of Chemistry
University of Aberdeen,
Meston Walk
Old Aberdeen AB24 3UE
Scotland
;
    'Glidewell, Christopher' .
;
School of Chemistry
University of St Andrews,
Fife KY16 9ST
Scotland
;
data_I
_chemical_name_systematic
;
4-N-Acetylamino-5-[N-acetyl-N-(tetra-O-acetyl-β-D-
glucopyranosyl)amino]-1,3-dimethyluracil
;
_chemical_name_common     ?
_chemical_formula_moiety     'C24 H32 N4 O13'
_chemical_formula_sum     'C24 H32 N4 O13'
_chemical_formula_iupac     'C24 H32 N4 O13'
_chemical_formula_weight     584.54
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21'
_symmetry_space_group_name_Hall     'P 2yb'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z'
_cell_length_a     8.84900(10)
_cell_length_b     17.8429(2)
_cell_length_c     18.3058(2)
_cell_angle_alpha     90.00
_cell_angle_beta     103.7830(8)
_cell_angle_gamma     90.00
_cell_volume     2807.11(6)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     6642
_cell_measurement_theta_min     2.91
_cell_measurement_theta_max     27.52
_cell_measurement_temperature     120(2)
_exptl_crystal_description     block
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.22
_exptl_crystal_size_mid     0.20
_exptl_crystal_size_min     0.18
_exptl_crystal_density_diffrn     1.383
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1232
_exptl_absorpt_coefficient_mu     0.114
_exptl_absorpt_correction_type     Multi-scan
_exptl_absorpt_process_details     '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_correction_T_min     0.954
_exptl_absorpt_correction_T_max     0.980
_exptl_special_details
;
;
_diffrn_ambient_temperature     120(2)
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker--Nonius KappaCCD'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     9.091
_diffrn_reflns_number     46614
_diffrn_reflns_av_R_equivalents     0.0365
_diffrn_reflns_av_sigmaI/netI     0.0416
_diffrn_reflns_theta_min     2.91
_diffrn_reflns_theta_max     27.52
_diffrn_reflns_theta_full     27.52
_diffrn_measured_fraction_theta_max     0.996
_diffrn_measured_fraction_theta_full     0.996
_diffrn_reflns_limit_h_min     -11
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -22
_diffrn_reflns_limit_k_max     23
_diffrn_reflns_limit_l_min     -23
_diffrn_reflns_limit_l_max     23
_diffrn_standards_decay_%     0
_reflns_number_total     6642
_reflns_number_gt     5791
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0419
_refine_ls_R_factor_gt     0.0346
_refine_ls_wR_factor_gt     0.0829
_refine_ls_wR_factor_ref     0.0868
_refine_ls_goodness_of_fit_ref     1.080
_refine_ls_restrained_S_all     1.080
_refine_ls_number_reflns     6642
_refine_ls_number_parameters     755
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
              'w=1/[σ²(Fo²)+(0.0458P)²+0.4658P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.250
_refine_diff_density_min     -0.265
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
_computing_data_collection     'COLLECT (Hooft, 1999)'
_computing_cell_refinement     'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_reduction     'DENZO and COLLECT'
_computing_structure_solution
                         'OSCAIL (McArdle, 2003) and SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'OSCAIL and SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'PLATON (Spek, 2003)'
_computing_publication_material     'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    N11 0.9337(2) 0.42742(12) 0.83728(10) 0.0222(4) Uani d . 1 . . N
    C11 0.8141(3) 0.38198(16) 0.85942(15) 0.0339(6) Uani d . 1 . . C
    C12 1.0086(2) 0.48112(14) 0.88748(12) 0.0225(5) Uani d . 1 . . C
    O12 0.96987(19) 0.49537(11) 0.94561(9) 0.0310(4) Uani d . 1 . . O
    N13 1.1308(2) 0.51828(11) 0.86795(10) 0.0221(4) Uani d . 1 . . N
    C13 1.1979(3) 0.58236(15) 0.91553(14) 0.0294(5) Uani d . 1 . . C
    C14 1.1807(2) 0.50003(13) 0.80455(12) 0.0201(4) Uani d . 1 . . C
    N14 1.3161(2) 0.53533(11) 0.79646(11) 0.0230(4) Uani d . 1 . . N
    C141 1.4590(3) 0.52158(14) 0.84579(13) 0.0238(5) Uani d . 1 . . C
    O141 1.47059(19) 0.48102(11) 0.89996(9) 0.0308(4) Uani d . 1 . . O
    C142 1.5929(3) 0.56229(16) 0.82671(15) 0.0307(5) Uani d . 1 . . C
    C15 1.0978(2) 0.45189(12) 0.75244(12) 0.0190(4) Uani d . 1 . . C
    N15 1.1450(2) 0.43373(10) 0.68527(10) 0.0185(4) Uani d . 1 . . N
    C151 1.2325(3) 0.37007(13) 0.67975(13) 0.0238(5) Uani d . 1 . . C
    O151 1.2766(2) 0.35754(10) 0.62307(10) 0.0310(4) Uani d . 1 . . O
    C152 1.2678(3) 0.31951(16) 0.74688(17) 0.0383(7) Uani d . 1 . . C
    C21 1.1210(2) 0.48574(12) 0.62313(12) 0.0190(4) Uani d . 1 . . C
    C22 0.9712(2) 0.53131(12) 0.61122(11) 0.0183(4) Uani d . 1 . . C
    O22 0.84262(17) 0.47985(9) 0.59061(8) 0.0210(3) Uani d . 1 . . O
    C221 0.7297(3) 0.48458(14) 0.62960(13) 0.0246(5) Uani d . 1 . . C
    O221 0.7331(2) 0.53006(11) 0.67844(10) 0.0335(4) Uani d . 1 . . O
    C222 0.6069(3) 0.42667(17) 0.60451(15) 0.0356(6) Uani d . 1 . . C
    C23 0.9632(3) 0.58685(13) 0.54700(12) 0.0202(4) Uani d . 1 . . C
    O23 0.82640(17) 0.63257(9) 0.54400(8) 0.0209(3) Uani d . 1 . . O
    C231 0.7520(3) 0.66120(13) 0.47597(12) 0.0227(5) Uani d . 1 . . C
    O231 0.7882(2) 0.64737(11) 0.41852(9) 0.0351(4) Uani d . 1 . . O
    C232 0.6224(3) 0.71199(16) 0.48277(14) 0.0309(5) Uani d . 1 . . C
    C24 1.1071(3) 0.63619(13) 0.56516(12) 0.0211(4) Uani d . 1 . . C
    O24 1.1150(2) 0.68135(9) 0.50130(9) 0.0276(4) Uani d . 1 . . O
    C241 1.0788(3) 0.75487(14) 0.50305(16) 0.0316(6) Uani d . 1 . . C
    O241 1.0356(3) 0.78322(11) 0.55370(13) 0.0471(5) Uani d . 1 . . O
    C242 1.0978(4) 0.79121(19) 0.4323(2) 0.0530(9) Uani d . 1 . . C
    C25 1.2550(3) 0.58918(14) 0.58160(14) 0.0254(5) Uani d . 1 . . C
    C26 1.3980(3) 0.63618(16) 0.60911(17) 0.0363(6) Uani d . 1 . . C
    O26 1.3865(2) 0.67209(11) 0.67852(12) 0.0399(5) Uani d . 1 . . O
    C261 1.4265(3) 0.74464(17) 0.6863(2) 0.0535(9) Uani d . 1 . . C
    O261 1.4703(3) 0.77954(14) 0.6391(2) 0.0902(11) Uani d . 1 . . O
    C262 1.4111(4) 0.7743(2) 0.7600(3) 0.0689(12) Uani d . 1 . . C
    O25 1.25068(17) 0.53662(9) 0.63982(9) 0.0223(3) Uani d . 1 . . O
    C16 0.9674(2) 0.41112(13) 0.76804(12) 0.0200(4) Uani d . 1 . . C
    O16 0.89333(18) 0.36325(9) 0.72684(9) 0.0256(3) Uani d . 1 . . O
    N31 0.7874(2) 0.58238(13) 0.27061(12) 0.0281(4) Uani d . 1 . . N
    C31 0.9234(3) 0.61973(18) 0.25399(18) 0.0394(7) Uani d . 1 . . C
    C32 0.8188(3) 0.52956(15) 0.32636(14) 0.0301(5) Uani d . 1 . . C
    O32 0.9519(2) 0.51303(12) 0.35935(12) 0.0414(5) Uani d . 1 . . O
    N33 0.6916(2) 0.49383(12) 0.34391(11) 0.0258(4) Uani d . 1 . . N
    C33 0.7291(3) 0.43388(16) 0.40016(14) 0.0348(6) Uani d . 1 . . C
    C34 0.5417(2) 0.51248(13) 0.30817(12) 0.0215(4) Uani d . 1 . . C
    N34 0.4231(2) 0.47380(11) 0.33021(10) 0.0232(4) Uani d . 1 . . N
    C341 0.3989(3) 0.47838(14) 0.40223(13) 0.0260(5) Uani d . 1 . . C
    O341 0.4779(2) 0.51943(11) 0.44949(9) 0.0341(4) Uani d . 1 . . O
    C342 0.2728(3) 0.42821(16) 0.41584(14) 0.0330(6) Uani d . 1 . . C
    C35 0.5133(2) 0.56315(12) 0.25089(12) 0.0202(4) Uani d . 1 . . C
    N35 0.3594(2) 0.57824(11) 0.20807(10) 0.0197(4) Uani d . 1 . . N
    C351 0.2876(3) 0.64703(13) 0.21261(13) 0.0234(5) Uani d . 1 . . C
    O351 0.1687(2) 0.66401(10) 0.16741(10) 0.0317(4) Uani d . 1 . . O
    C352 0.3607(3) 0.69583(15) 0.27864(16) 0.0345(6) Uani d . 1 . . C
    C41 0.2791(2) 0.52555(13) 0.15225(12) 0.0197(4) Uani d . 1 . . C
    C42 0.3861(2) 0.47726(13) 0.11738(12) 0.0198(4) Uani d . 1 . . C
    O42 0.46192(17) 0.52602(9) 0.07462(8) 0.0230(3) Uani d . 1 . . O
    C421 0.6186(3) 0.51840(16) 0.08439(14) 0.0308(6) Uani d . 1 . . C
    O421 0.6951(2) 0.47453(13) 0.12746(11) 0.0405(5) Uani d . 1 . . O
    C422 0.6813(3) 0.5733(2) 0.03738(16) 0.0430(7) Uani d . 1 . . C
    C43 0.2922(2) 0.41926(13) 0.06475(12) 0.0205(4) Uani d . 1 . . C
    O43 0.40424(18) 0.37114(10) 0.04277(9) 0.0241(3) Uani d . 1 . . O
    C431 0.3674(3) 0.34180(14) -0.02775(13) 0.0267(5) Uani d . 1 . . C
    O431 0.2442(2) 0.35106(10) -0.07145(9) 0.0313(4) Uani d . 1 . . O
    C432 0.5003(3) 0.29657(17) -0.04135(16) 0.0381(6) Uani d . 1 . . C
    C44 0.1912(2) 0.37420(13) 0.10573(12) 0.0208(4) Uani d . 1 . . C
    O44 0.08784(18) 0.32624(9) 0.05350(9) 0.0238(3) Uani d . 1 . . O
    C441 0.1278(3) 0.25301(14) 0.05120(14) 0.0268(5) Uani d . 1 . . C
    O441 0.2397(2) 0.22611(11) 0.09376(12) 0.0431(5) Uani d . 1 . . O
    C442 0.0179(3) 0.21355(16) -0.01072(15) 0.0343(6) Uani d . 1 . . C
    C45 0.0903(2) 0.42695(13) 0.13932(12) 0.0210(4) Uani d . 1 . . C
    C46 -0.0091(3) 0.38646(14) 0.18349(14) 0.0269(5) Uani d . 1 . . C
    O46 0.0868(2) 0.33473(10) 0.23564(9) 0.0303(4) Uani d . 1 . . O
    C461 0.0440(3) 0.26187(16) 0.23186(16) 0.0362(6) Uani d . 1 . . C
    O461 -0.0687(3) 0.23867(12) 0.18726(14) 0.0560(6) Uani d . 1 . . O
    C462 0.1527(4) 0.2170(2) 0.2892(2) 0.0630(10) Uani d . 1 . . C
    O45 0.19311(17) 0.47638(9) 0.19027(8) 0.0208(3) Uani d . 1 . . O
    C36 0.6397(3) 0.60310(13) 0.23045(12) 0.0231(5) Uani d . 1 . . C
    O36 0.6200(2) 0.65264(10) 0.18299(9) 0.0288(4) Uani d . 1 . . O
    H11A 0.8177 0.3906 0.9127 0.051 Uiso calc R 1 . . H
    H11B 0.8332 0.3288 0.8515 0.051 Uiso calc R 1 . . H
    H11C 0.7114 0.3961 0.8289 0.051 Uiso calc R 1 . . H
    H13A 1.2222 0.6227 0.8838 0.044 Uiso calc R 1 . . H
    H13B 1.2934 0.5665 0.9514 0.044 Uiso calc R 1 . . H
    H13C 1.1229 0.6005 0.9431 0.044 Uiso calc R 1 . . H
    H14 1.3170 0.5518 0.7513 0.028 Uiso d R 1 . . H
    H14A 1.6909 0.5433 0.8582 0.046 Uiso calc R 1 . . H
    H14B 1.5840 0.6160 0.8359 0.046 Uiso calc R 1 . . H
    H14C 1.5913 0.5541 0.7736 0.046 Uiso calc R 1 . . H
    H15A 1.3369 0.3454 0.7891 0.057 Uiso calc R 1 . . H
    H15B 1.3188 0.2739 0.7349 0.057 Uiso calc R 1 . . H
    H15C 1.1708 0.3061 0.7606 0.057 Uiso calc R 1 . . H
    H21 1.1220 0.4577 0.5759 0.023 Uiso calc R 1 . . H
    H22 0.9669 0.5585 0.6584 0.022 Uiso calc R 1 . . H
    H22A 0.5070 0.4459 0.6106 0.053 Uiso calc R 1 . . H
    H22B 0.6344 0.3813 0.6350 0.053 Uiso calc R 1 . . H
    H22C 0.5987 0.4147 0.5515 0.053 Uiso calc R 1 . . H
    H23 0.9550 0.5599 0.4983 0.024 Uiso calc R 1 . . H
    H23A 0.5233 0.6851 0.4677 0.046 Uiso calc R 1 . . H
    H23B 0.6206 0.7556 0.4501 0.046 Uiso calc R 1 . . H
    H23C 0.6381 0.7287 0.5351 0.046 Uiso calc R 1 . . H
    H24 1.1052 0.6690 0.6092 0.025 Uiso calc R 1 . . H
    H24A 1.0866 0.8456 0.4362 0.080 Uiso calc R 1 . . H
    H24B 1.0181 0.7723 0.3896 0.080 Uiso calc R 1 . . H
    H24C 1.2013 0.7796 0.4248 0.080 Uiso calc R 1 . . H
    H25 1.2631 0.5617 0.5351 0.030 Uiso calc R 1 . . H
    H26A 1.4922 0.6043 0.6180 0.044 Uiso calc R 1 . . H
    H26B 1.4057 0.6745 0.5710 0.044 Uiso calc R 1 . . H
    H26C 1.3990 0.8289 0.7569 0.103 Uiso calc R 1 . . H
    H26D 1.5045 0.7616 0.7989 0.103 Uiso calc R 1 . . H
    H26E 1.3197 0.7519 0.7729 0.103 Uiso calc R 1 . . H
    H31A 0.8885 0.6570 0.2143 0.059 Uiso calc R 1 . . H
    H31B 0.9891 0.5824 0.2372 0.059 Uiso calc R 1 . . H
    H31C 0.9832 0.6446 0.2995 0.059 Uiso calc R 1 . . H
    H33A 0.6442 0.3973 0.3913 0.052 Uiso calc R 1 . . H
    H33B 0.7426 0.4553 0.4506 0.052 Uiso calc R 1 . . H
    H33C 0.8256 0.4090 0.3962 0.052 Uiso calc R 1 . . H
    H34 0.3436 0.4602 0.2938 0.028 Uiso d R 1 . . H
    H34A 0.2798 0.4250 0.4700 0.050 Uiso calc R 1 . . H
    H34B 0.2849 0.3781 0.3961 0.050 Uiso calc R 1 . . H
    H34C 0.1712 0.4487 0.3903 0.050 Uiso calc R 1 . . H
    H35A 0.2964 0.7406 0.2787 0.052 Uiso calc R 1 . . H
    H35B 0.4650 0.7109 0.2749 0.052 Uiso calc R 1 . . H
    H35C 0.3681 0.6678 0.3254 0.052 Uiso calc R 1 . . H
    H41 0.2047 0.5533 0.1115 0.024 Uiso calc R 1 . . H
    H42 0.4655 0.4518 0.1579 0.024 Uiso calc R 1 . . H
    H42A 0.7429 0.5467 0.0077 0.065 Uiso calc R 1 . . H
    H42B 0.7474 0.6099 0.0701 0.065 Uiso calc R 1 . . H
    H42C 0.5948 0.5994 0.0035 0.065 Uiso calc R 1 . . H
    H43 0.2256 0.4444 0.0195 0.025 Uiso calc R 1 . . H
    H43A 0.5783 0.3301 -0.0537 0.057 Uiso calc R 1 . . H
    H43B 0.4623 0.2620 -0.0833 0.057 Uiso calc R 1 . . H
    H43C 0.5475 0.2679 0.0040 0.057 Uiso calc R 1 . . H
    H44 0.2586 0.3434 0.1464 0.025 Uiso calc R 1 . . H
    H44A 0.0343 0.1593 -0.0050 0.051 Uiso calc R 1 . . H
    H44B 0.0359 0.2297 -0.0591 0.051 Uiso calc R 1 . . H
    H44C -0.0892 0.2256 -0.0089 0.051 Uiso calc R 1 . . H
    H45 0.0221 0.4570 0.0983 0.025 Uiso calc R 1 . . H
    H46A -0.0574 0.4232 0.2115 0.032 Uiso calc R 1 . . H
    H46B -0.0932 0.3587 0.1487 0.032 Uiso calc R 1 . . H
    H46C 0.1498 0.1646 0.2727 0.095 Uiso calc R 1 . . H
    H46D 0.1219 0.2199 0.3371 0.095 Uiso calc R 1 . . H
    H46E 0.2585 0.2367 0.2957 0.095 Uiso calc R 1 . . H
loop_
    _geom_bond_atom_site_label_1
    _geom_bond_atom_site_label_2
    _geom_bond_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    N11 C12 . 1.382(3) y
    C12 N13 . 1.386(3) y
    N13 C14 . 1.376(3) y
    C14 C15 . 1.361(3) y
    C15 C16 . 1.449(3) y
    C16 N11 . 1.400(3) y
    N11 C11 . 1.465(3) no
    C11 H11A . 0.98 no
    C11 H11B . 0.98 no
    C11 H11C . 0.98 no
    C12 O12 . 1.220(3) no
    N13 C13 . 1.474(3) no
    C13 H13A . 0.98 no
    C13 H13B . 0.98 no
    C13 H13C . 0.98 no
    C14 N14 . 1.392(3) no
    N14 C141 . 1.389(3) no
    N14 H14 . 0.88 no
    C141 O141 . 1.212(3) no
    C141 C142 . 1.500(3) no
    C142 H14A . 0.98 no
    C142 H14B . 0.98 no
    C142 H14C . 0.98 no
    C15 N15 . 1.427(3) no
    N15 C151 . 1.392(3) no
    N15 C21 . 1.444(3) no
    C151 O151 . 1.213(3) no
    C151 C152 . 1.496(3) no
    C152 H15A . 0.98 no
    C152 H15B . 0.98 no
    C152 H15C . 0.98 no
    C21 O25 . 1.438(3) no
    C21 C22 . 1.526(3) no
    C21 H21 . 1.00 no
    C22 O22 . 1.441(3) no
    C22 C23 . 1.526(3) no
    C22 H22 . 1.00 no
    O22 C221 . 1.362(3) no
    C221 O221 . 1.202(3) no
    C221 C222 . 1.491(4) no
    C222 H22A . 0.98 no
    C222 H22B . 0.98 no
    C222 H22C . 0.98 no
    C23 O23 . 1.450(3) no
    C23 C24 . 1.518(3) no
    C23 H23 . 1.00 no
    O23 C231 . 1.362(3) no
    C231 O231 . 1.196(3) no
    C231 C232 . 1.490(3) no
    C232 H23A . 0.98 no
    C232 H23B . 0.98 no
    C232 H23C . 0.98 no
    C24 O24 . 1.435(3) no
    C24 C25 . 1.523(3) no
    C24 H24 . 1.00 no
    O24 C241 . 1.353(3) no
    C241 O241 . 1.196(3) no
    C241 C242 . 1.493(4) no
    C242 H24A . 0.98 no
    C242 H24B . 0.98 no
    C242 H24C . 0.98 no
    C25 O25 . 1.427(3) no
    C25 C26 . 1.501(4) no
    C25 H25 . 1.00 no
    C26 O26 . 1.448(4) no
    C26 H26A . 0.99 no
    C26 H26B . 0.99 no
    O26 C261 . 1.340(4) no
    C261 O261 . 1.203(5) no
    C261 C262 . 1.485(6) no
    C262 H26C . 0.98 no
    C262 H26D . 0.98 no
    C262 H26E . 0.98 no
    C16 O16 . 1.222(3) no
    N31 C32 . 1.368(4) y
    C32 N33 . 1.396(3) y
    N33 C34 . 1.374(3) y
    C34 C35 . 1.362(3) y
    C35 C36 . 1.448(3) y
    C36 N31 . 1.389(3) y
    N31 C31 . 1.469(3) no
    C31 H31A . 0.98 no
    C31 H31B . 0.98 no
    C31 H31C . 0.98 no
    C32 O32 . 1.225(3) no
    N33 C33 . 1.467(3) no
    C33 H33A . 0.98 no
    C33 H33B . 0.98 no
    C33 H33C . 0.98 no
    C34 N34 . 1.394(3) no
    N34 C341 . 1.387(3) no
    N34 H34 . 0.8799 no
    C341 O341 . 1.219(3) no
    C341 C342 . 1.497(4) no
    C342 H34A . 0.98 no
    C342 H34B . 0.98 no
    C342 H34C . 0.98 no
    C35 N35 . 1.426(3) no
    N35 C351 . 1.394(3) no
    N35 C41 . 1.445(3) no
    C351 O351 . 1.212(3) no
    C351 C352 . 1.505(3) no
    C352 H35A . 0.98 no
    C352 H35B . 0.98 no
    C352 H35C . 0.98 no
    C41 O45 . 1.444(3) no
    C41 C42 . 1.528(3) no
    C41 H41 . 1.00 no
    C42 O42 . 1.439(3) no
    C42 C43 . 1.520(3) no
    C42 H42 . 1.00 no
    O42 C421 . 1.362(3) no
    C421 O421 . 1.199(3) no
    C421 C422 . 1.496(4) no
    C422 H42A . 0.98 no
    C422 H42B . 0.98 no
    C422 H42C . 0.98 no
    C43 O43 . 1.440(3) no
    C43 C44 . 1.525(3) no
    C43 H43 . 1.00 no
    O43 C431 . 1.359(3) no
    C431 O431 . 1.201(3) no
    C431 C432 . 1.495(4) no
    C432 H43A . 0.98 no
    C432 H43B . 0.98 no
    C432 H43C . 0.98 no
    C44 O44 . 1.438(3) no
    C44 C45 . 1.524(3) no
    C44 H44 . 1.00 no
    O44 C441 . 1.357(3) no
    C441 O441 . 1.205(3) no
    C441 C442 . 1.484(4) no
    C442 H44A . 0.98 no
    C442 H44B . 0.98 no
    C442 H44C . 0.98 no
    C45 O45 . 1.439(3) no
    C45 C46 . 1.512(3) no
    C45 H45 . 1.00 no
    C46 O46 . 1.448(3) no
    C46 H46A . 0.99 no
    C46 H46B . 0.99 no
    O46 C461 . 1.351(3) no
    C461 O461 . 1.202(4) no
    C461 C462 . 1.478(4) no
    C462 H46C . 0.98 no
    C462 H46D . 0.98 no
    C462 H46E . 0.98 no
    C36 O36 . 1.222(3) 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_3
    _geom_angle
    _geom_angle_publ_flag
    C12 N11 C16 . . 125.05(19) no
    C12 N11 C11 . . 117.59(18) no
    C16 N11 C11 . . 117.3(2) no
    N11 C11 H11A . . 109.5 no
    N11 C11 H11B . . 109.5 no
    H11A C11 H11B . . 109.5 no
    N11 C11 H11C . . 109.5 no
    H11A C11 H11C . . 109.5 no
    H11B C11 H11C . . 109.5 no
    O12 C12 N11 . . 122.3(2) no
    O12 C12 N13 . . 121.6(2) no
    N11 C12 N13 . . 116.10(18) no
    C14 N13 C12 . . 122.11(19) no
    C14 N13 C13 . . 121.10(19) no
    C12 N13 C13 . . 116.64(18) no
    N13 C13 H13A . . 109.5 no
    N13 C13 H13B . . 109.5 no
    H13A C13 H13B . . 109.5 no
    N13 C13 H13C . . 109.5 no
    H13A C13 H13C . . 109.5 no
    H13B C13 H13C . . 109.5 no
    C15 C14 N13 . . 120.84(19) no
    C15 C14 N14 . . 123.00(19) no
    N13 C14 N14 . . 116.12(19) no
    C141 N14 C14 . . 121.60(19) no
    C141 N14 H14 . . 117.4 no
    C14 N14 H14 . . 116.9 no
    O141 C141 N14 . . 121.6(2) no
    O141 C141 C142 . . 124.2(2) no
    N14 C141 C142 . . 114.2(2) no
    C141 C142 H14A . . 109.5 no
    C141 C142 H14B . . 109.5 no
    H14A C142 H14B . . 109.5 no
    C141 C142 H14C . . 109.5 no
    H14A C142 H14C . . 109.5 no
    H14B C142 H14C . . 109.5 no
    C14 C15 N15 . . 121.86(19) no
    C14 C15 C16 . . 120.02(19) no
    N15 C15 C16 . . 117.79(19) no
    C151 N15 C15 . . 122.01(18) no
    C151 N15 C21 . . 116.55(17) no
    C15 N15 C21 . . 120.98(17) no
    O151 C151 N15 . . 120.7(2) no
    O151 C151 C152 . . 123.0(2) no
    N15 C151 C152 . . 116.3(2) no
    C151 C152 H15A . . 109.5 no
    C151 C152 H15B . . 109.5 no
    H15A C152 H15B . . 109.5 no
    C151 C152 H15C . . 109.5 no
    H15A C152 H15C . . 109.5 no
    H15B C152 H15C . . 109.5 no
    O25 C21 N15 . . 106.16(17) no
    O25 C21 C22 . . 108.43(17) no
    N15 C21 C22 . . 114.49(17) no
    O25 C21 H21 . . 109.2 no
    N15 C21 H21 . . 109.2 no
    C22 C21 H21 . . 109.2 no
    O22 C22 C21 . . 107.64(17) no
    O22 C22 C23 . . 108.88(16) no
    C21 C22 C23 . . 109.58(17) no
    O22 C22 H22 . . 110.2 no
    C21 C22 H22 . . 110.2 no
    C23 C22 H22 . . 110.2 no
    C221 O22 C22 . . 117.10(17) no
    O221 C221 O22 . . 122.7(2) no
    O221 C221 C222 . . 125.7(2) no
    O22 C221 C222 . . 111.6(2) no
    C221 C222 H22A . . 109.5 no
    C221 C222 H22B . . 109.5 no
    H22A C222 H22B . . 109.5 no
    C221 C222 H22C . . 109.5 no
    H22A C222 H22C . . 109.5 no
    H22B C222 H22C . . 109.5 no
    O23 C23 C24 . . 109.34(18) no
    O23 C23 C22 . . 106.22(16) no
    C24 C23 C22 . . 108.99(17) no
    O23 C23 H23 . . 110.7 no
    C24 C23 H23 . . 110.7 no
    C22 C23 H23 . . 110.7 no
    C231 O23 C23 . . 117.58(16) no
    O231 C231 O23 . . 123.7(2) no
    O231 C231 C232 . . 124.9(2) no
    O23 C231 C232 . . 111.46(19) no
    C231 C232 H23A . . 109.5 no
    C231 C232 H23B . . 109.5 no
    H23A C232 H23B . . 109.5 no
    C231 C232 H23C . . 109.5 no
    H23A C232 H23C . . 109.5 no
    H23B C232 H23C . . 109.5 no
    O24 C24 C23 . . 110.38(18) no
    O24 C24 C25 . . 105.31(17) no
    C23 C24 C25 . . 111.12(19) no
    O24 C24 H24 . . 110.0 no
    C23 C24 H24 . . 110.0 no
    C25 C24 H24 . . 110.0 no
    C241 O24 C24 . . 117.9(2) no
    O241 C241 O24 . . 123.4(2) no
    O241 C241 C242 . . 127.7(3) no
    O24 C241 C242 . . 108.9(2) no
    C241 C242 H24A . . 109.5 no
    C241 C242 H24B . . 109.5 no
    H24A C242 H24B . . 109.5 no
    C241 C242 H24C . . 109.5 no
    H24A C242 H24C . . 109.5 no
    H24B C242 H24C . . 109.5 no
    O25 C25 C26 . . 106.7(2) no
    O25 C25 C24 . . 109.56(17) no
    C26 C25 C24 . . 112.0(2) no
    O25 C25 H25 . . 109.5 no
    C26 C25 H25 . . 109.5 no
    C24 C25 H25 . . 109.5 no
    O26 C26 C25 . . 108.2(2) no
    O26 C26 H26A . . 110.1 no
    C25 C26 H26A . . 110.1 no
    O26 C26 H26B . . 110.1 no
    C25 C26 H26B . . 110.1 no
    H26A C26 H26B . . 108.4 no
    C261 O26 C26 . . 116.7(3) no
    O261 C261 O26 . . 123.0(4) no
    O261 C261 C262 . . 125.7(3) no
    O26 C261 C262 . . 111.2(3) no
    C261 C262 H26C . . 109.5 no
    C261 C262 H26D . . 109.5 no
    H26C C262 H26D . . 109.5 no
    C261 C262 H26E . . 109.5 no
    H26C C262 H26E . . 109.5 no
    H26D C262 H26E . . 109.5 no
    C25 O25 C21 . . 114.74(17) no
    O16 C16 N11 . . 120.4(2) no
    O16 C16 C15 . . 124.4(2) no
    N11 C16 C15 . . 115.17(19) no
    C32 N31 C36 . . 125.2(2) no
    C32 N31 C31 . . 115.9(2) no
    C36 N31 C31 . . 118.9(2) no
    N31 C31 H31A . . 109.5 no
    N31 C31 H31B . . 109.5 no
    H31A C31 H31B . . 109.5 no
    N31 C31 H31C . . 109.5 no
    H31A C31 H31C . . 109.5 no
    H31B C31 H31C . . 109.5 no
    O32 C32 N31 . . 122.3(2) no
    O32 C32 N33 . . 120.7(2) no
    N31 C32 N33 . . 117.1(2) no
    C34 N33 C32 . . 121.4(2) no
    C34 N33 C33 . . 122.8(2) no
    C32 N33 C33 . . 115.8(2) no
    N33 C33 H33A . . 109.5 no
    N33 C33 H33B . . 109.5 no
    H33A C33 H33B . . 109.5 no
    N33 C33 H33C . . 109.5 no
    H33A C33 H33C . . 109.5 no
    H33B C33 H33C . . 109.5 no
    C35 C34 N33 . . 120.5(2) no
    C35 C34 N34 . . 122.57(19) no
    N33 C34 N34 . . 116.8(2) no
    C341 N34 C34 . . 122.88(19) no
    C341 N34 H34 . . 117.4 no
    C34 N34 H34 . . 116.0 no
    O341 C341 N34 . . 121.2(2) no
    O341 C341 C342 . . 124.4(2) no
    N34 C341 C342 . . 114.4(2) no
    C341 C342 H34A . . 109.5 no
    C341 C342 H34B . . 109.5 no
    H34A C342 H34B . . 109.5 no
    C341 C342 H34C . . 109.5 no
    H34A C342 H34C . . 109.5 no
    H34B C342 H34C . . 109.5 no
    C34 C35 N35 . . 121.69(19) no
    C34 C35 C36 . . 120.9(2) no
    N35 C35 C36 . . 117.39(19) no
    C351 N35 C35 . . 121.52(18) no
    C351 N35 C41 . . 117.44(18) no
    C35 N35 C41 . . 120.70(18) no
    O351 C351 N35 . . 120.9(2) no
    O351 C351 C352 . . 122.7(2) no
    N35 C351 C352 . . 116.3(2) no
    C351 C352 H35A . . 109.5 no
    C351 C352 H35B . . 109.5 no
    H35A C352 H35B . . 109.5 no
    C351 C352 H35C . . 109.5 no
    H35A C352 H35C . . 109.5 no
    H35B C352 H35C . . 109.5 no
    O45 C41 N35 . . 106.34(16) no
    O45 C41 C42 . . 107.99(18) no
    N35 C41 C42 . . 114.37(17) no
    O45 C41 H41 . . 109.3 no
    N35 C41 H41 . . 109.3 no
    C42 C41 H41 . . 109.3 no
    O42 C42 C43 . . 108.81(16) no
    O42 C42 C41 . . 107.58(18) no
    C43 C42 C41 . . 110.40(17) no
    O42 C42 H42 . . 110.0 no
    C43 C42 H42 . . 110.0 no
    C41 C42 H42 . . 110.0 no
    C421 O42 C42 . . 117.39(19) no
    O421 C421 O42 . . 123.3(2) no
    O421 C421 C422 . . 125.3(2) no
    O42 C421 C422 . . 111.4(2) no
    C421 C422 H42A . . 109.5 no
    C421 C422 H42B . . 109.5 no
    H42A C422 H42B . . 109.5 no
    C421 C422 H42C . . 109.5 no
    H42A C422 H42C . . 109.5 no
    H42B C422 H42C . . 109.5 no
    O43 C43 C42 . . 105.90(17) no
    O43 C43 C44 . . 110.25(18) no
    C42 C43 C44 . . 110.08(17) no
    O43 C43 H43 . . 110.2 no
    C42 C43 H43 . . 110.2 no
    C44 C43 H43 . . 110.2 no
    C431 O43 C43 . . 118.04(17) no
    O431 C431 O43 . . 123.7(2) no
    O431 C431 C432 . . 126.1(2) no
    O43 C431 C432 . . 110.2(2) no
    C431 C432 H43A . . 109.5 no
    C431 C432 H43B . . 109.5 no
    H43A C432 H43B . . 109.5 no
    C431 C432 H43C . . 109.5 no
    H43A C432 H43C . . 109.5 no
    H43B C432 H43C . . 109.5 no
    O44 C44 C45 . . 107.13(17) no
    O44 C44 C43 . . 109.95(17) no
    C45 C44 C43 . . 109.94(19) no
    O44 C44 H44 . . 109.9 no
    C45 C44 H44 . . 109.9 no
    C43 C44 H44 . . 109.9 no
    C441 O44 C44 . . 117.69(18) no
    O441 C441 O44 . . 122.9(2) no
    O441 C441 C442 . . 126.4(2) no
    O44 C441 C442 . . 110.6(2) no
    C441 C442 H44A . . 109.5 no
    C441 C442 H44B . . 109.5 no
    H44A C442 H44B . . 109.5 no
    C441 C442 H44C . . 109.5 no
    H44A C442 H44C . . 109.5 no
    H44B C442 H44C . . 109.5 no
    O45 C45 C46 . . 107.73(18) no
    O45 C45 C44 . . 107.40(17) no
    C46 C45 C44 . . 113.1(2) no
    O45 C45 H45 . . 109.5 no
    C46 C45 H45 . . 109.5 no
    C44 C45 H45 . . 109.5 no
    O46 C46 C45 . . 109.44(18) no
    O46 C46 H46A . . 109.8 no
    C45 C46 H46A . . 109.8 no
    O46 C46 H46B . . 109.8 no
    C45 C46 H46B . . 109.8 no
    H46A C46 H46B . . 108.2 no
    C461 O46 C46 . . 117.8(2) no
    O461 C461 O46 . . 122.9(3) no
    O461 C461 C462 . . 126.1(3) no
    O46 C461 C462 . . 111.0(3) no
    C461 C462 H46C . . 109.5 no
    C461 C462 H46D . . 109.5 no
    H46C C462 H46D . . 109.5 no
    C461 C462 H46E . . 109.5 no
    H46C C462 H46E . . 109.5 no
    H46D C462 H46E . . 109.5 no
    C45 O45 C41 . . 112.60(15) no
    O36 C36 N31 . . 121.7(2) no
    O36 C36 C35 . . 123.5(2) no
    N31 C36 C35 . . 114.8(2) 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
    C16 N11 C12 O12 . . . . 176.6(2) no
    C11 N11 C12 O12 . . . . -5.9(3) no
    C16 N11 C12 N13 . . . . -3.2(3) no
    C11 N11 C12 N13 . . . . 174.2(2) no
    O12 C12 N13 C14 . . . . 176.5(2) no
    N11 C12 N13 C14 . . . . -3.6(3) no
    O12 C12 N13 C13 . . . . -7.8(3) no
    N11 C12 N13 C13 . . . . 172.08(19) no
    C12 N13 C14 C15 . . . . 9.6(3) no
    C13 N13 C14 C15 . . . . -165.9(2) no
    C12 N13 C14 N14 . . . . -172.39(19) no
    C13 N13 C14 N14 . . . . 12.1(3) no
    C15 C14 N14 C141 . . . . -116.1(2) y
    N13 C14 N14 C141 . . . . 65.9(3) no
    C14 N14 C141 O141 . . . . -3.5(3) no
    C14 N14 C141 C142 . . . . 177.8(2) no
    N13 C14 C15 N15 . . . . 178.24(19) no
    N14 C14 C15 N15 . . . . 0.3(3) no
    N13 C14 C15 C16 . . . . -8.6(3) no
    N14 C14 C15 C16 . . . . 173.5(2) no
    C14 C15 N15 C151 . . . . 95.6(3) no
    C16 C15 N15 C151 . . . . -77.7(3) no
    C14 C15 N15 C21 . . . . -76.4(3) no
    C16 C15 N15 C21 . . . . 110.3(2) no
    C15 N15 C151 O151 . . . . -176.9(2) no
    C21 N15 C151 O151 . . . . -4.7(3) no
    C15 N15 C151 C152 . . . . 3.0(3) no
    C21 N15 C151 C152 . . . . 175.3(2) no
    C151 N15 C21 O25 . . . . -88.4(2) no
    C15 N15 C21 O25 . . . . 83.9(2) no
    C15 N15 C21 C22 . . . . -35.7(3) y
    C22 C21 N15 C151 . . . . 151.98(19) y
    O25 C21 C22 O22 . . . . 176.96(15) no
    N15 C21 C22 O22 . . . . -64.7(2) no
    O25 C21 C22 C23 . . . . 58.7(2) no
    N15 C21 C22 C23 . . . . 177.02(18) no
    C21 C22 O22 C221 . . . . 129.62(18) y
    C23 C22 O22 C221 . . . . -111.7(2) no
    C22 O22 C221 O221 . . . . 1.3(3) no
    C22 O22 C221 C222 . . . . -178.03(19) no
    O22 C22 C23 O23 . . . . 67.9(2) no
    C21 C22 C23 O23 . . . . -174.63(16) no
    O22 C22 C23 C24 . . . . -174.41(17) no
    C21 C22 C23 C24 . . . . -56.9(2) no
    C24 C23 O23 C231 . . . . 91.9(2) no
    C22 C23 O23 C231 . . . . -150.68(18) y
    C23 O23 C231 O231 . . . . 4.2(3) no
    C23 O23 C231 C232 . . . . -175.15(19) no
    O23 C23 C24 O24 . . . . -72.9(2) no
    C22 C23 C24 O24 . . . . 171.37(17) no
    O23 C23 C24 C25 . . . . 170.63(17) no
    C22 C23 C24 C25 . . . . 54.9(2) no
    C23 C24 O24 C241 . . . . 104.9(2) y
    C25 C24 O24 C241 . . . . -135.0(2) no
    C24 O24 C241 O241 . . . . -2.7(4) no
    C24 O24 C241 C242 . . . . 178.8(2) no
    O24 C24 C25 O25 . . . . -174.16(18) no
    C23 C24 C25 O25 . . . . -54.6(2) no
    O24 C24 C25 C26 . . . . 67.7(2) no
    C23 C24 C25 C26 . . . . -172.82(19) no
    O25 C25 C26 O26 . . . . -58.6(2) no
    C24 C25 C26 O26 . . . . 61.3(3) y
    C25 C26 O26 C261 . . . . -136.4(2) y
    C26 O26 C261 O261 . . . . -0.2(4) no
    C26 O26 C261 C262 . . . . -179.4(2) no
    C26 C25 O25 C21 . . . . -179.44(19) no
    C24 C25 O25 C21 . . . . 59.1(2) no
    N15 C21 O25 C25 . . . . 175.11(17) no
    C22 C21 O25 C25 . . . . -61.4(2) no
    C12 N11 C16 O16 . . . . -179.0(2) no
    C11 N11 C16 O16 . . . . 3.5(3) no
    C12 N11 C16 C15 . . . . 3.9(3) no
    C11 N11 C16 C15 . . . . -173.5(2) no
    C14 C15 C16 O16 . . . . -174.9(2) no
    N15 C15 C16 O16 . . . . -1.4(3) no
    C14 C15 C16 N11 . . . . 2.1(3) no
    N15 C15 C16 N11 . . . . 175.51(18) no
    C36 N31 C32 O32 . . . . 179.2(2) no
    C31 N31 C32 O32 . . . . -1.6(3) no
    C36 N31 C32 N33 . . . . 0.1(3) no
    C31 N31 C32 N33 . . . . 179.3(2) no
    O32 C32 N33 C34 . . . . 179.1(2) no
    N31 C32 N33 C34 . . . . -1.8(3) no
    O32 C32 N33 C33 . . . . -3.2(3) no
    N31 C32 N33 C33 . . . . 175.9(2) no
    C32 N33 C34 C35 . . . . 4.4(3) no
    C33 N33 C34 C35 . . . . -173.1(2) no
    C32 N33 C34 N34 . . . . -179.6(2) no
    C33 N33 C34 N34 . . . . 2.9(3) no
    C35 C34 N34 C341 . . . . -120.4(2) y
    N33 C34 N34 C341 . . . . 63.6(3) no
    C34 N34 C341 O341 . . . . 3.0(3) no
    C34 N34 C341 C342 . . . . -175.8(2) no
    N33 C34 C35 N35 . . . . 173.9(2) no
    N34 C34 C35 N35 . . . . -1.9(3) no
    N33 C34 C35 C36 . . . . -5.2(3) no
    N34 C34 C35 C36 . . . . 179.0(2) no
    C34 C35 N35 C351 . . . . 111.6(2) no
    C36 C35 N35 C351 . . . . -69.3(3) no
    C34 C35 N35 C41 . . . . -75.3(3) no
    C36 C35 N35 C41 . . . . 103.8(2) no
    C35 N35 C351 O351 . . . . 167.5(2) no
    C41 N35 C351 O351 . . . . -5.8(3) no
    C35 N35 C351 C352 . . . . -15.9(3) no
    C41 N35 C351 C352 . . . . 170.74(19) no
    C351 N35 C41 O45 . . . . -95.2(2) no
    C35 N35 C41 O45 . . . . 91.4(2) no
    C35 N35 C41 C42 . . . . -27.7(3) y
    C42 C41 N35 C351 . . . . 145.74(19) y
    O45 C41 C42 O42 . . . . 175.45(15) no
    N35 C41 C42 O42 . . . . -66.4(2) no
    O45 C41 C42 C43 . . . . 56.9(2) no
    N35 C41 C42 C43 . . . . 175.01(17) no
    C43 C42 O42 C421 . . . . -107.5(2) no
    C41 C42 O42 C421 . . . . 132.84(19) y
    C42 O42 C421 O421 . . . . -1.5(3) no
    C42 O42 C421 C422 . . . . -179.14(19) no
    O42 C42 C43 O43 . . . . 69.3(2) no
    C41 C42 C43 O43 . . . . -172.81(16) no
    O42 C42 C43 C44 . . . . -171.48(17) no
    C41 C42 C43 C44 . . . . -53.6(2) no
    C42 C43 O43 C431 . . . . -146.41(19) y
    C44 C43 O43 C431 . . . . 94.5(2) no
    C43 O43 C431 O431 . . . . -3.4(3) no
    C43 O43 C431 C432 . . . . 177.3(2) no
    O43 C43 C44 O44 . . . . -71.0(2) no
    C42 C43 C44 O44 . . . . 172.54(17) no
    O43 C43 C44 C45 . . . . 171.30(16) no
    C42 C43 C44 C45 . . . . 54.8(2) no
    C45 C44 O44 C441 . . . . -140.4(2) no
    C43 C44 O44 C441 . . . . 100.1(2) y
    C44 O44 C441 O441 . . . . 4.7(3) no
    C44 O44 C441 C442 . . . . -174.13(19) no
    O44 C44 C45 O45 . . . . -178.58(16) no
    C43 C44 C45 O45 . . . . -59.1(2) no
    O44 C44 C45 C46 . . . . 62.7(2) no
    C43 C44 C45 C46 . . . . -177.84(18) no
    O45 C45 C46 O46 . . . . -69.2(2) no
    C44 C45 C46 O46 . . . . 49.3(3) y
    C45 C46 O46 C461 . . . . -124.2(2) y
    C46 O46 C461 O461 . . . . 0.3(4) no
    C46 O46 C461 C462 . . . . -179.4(2) no
    C46 C45 O45 C41 . . . . -172.08(18) no
    C44 C45 O45 C41 . . . . 65.8(2) no
    N35 C41 O45 C45 . . . . 172.14(16) no
    C42 C41 O45 C45 . . . . -64.7(2) no
    C32 N31 C36 O36 . . . . 177.5(2) no
    C31 N31 C36 O36 . . . . -1.7(3) no
    C32 N31 C36 C35 . . . . -0.8(3) no
    C31 N31 C36 C35 . . . . -180.0(2) no
    C34 C35 C36 O36 . . . . -174.9(2) no
    N35 C35 C36 O36 . . . . 6.0(3) no
    C34 C35 C36 N31 . . . . 3.4(3) no
    N35 C35 C36 N31 . . . . -175.75(19) no
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    _geom_hbond_publ_flag
    N14 H14 O25 . 0.88 2.00 2.787(3) 148 y
    N34 H34 O45 . 0.88 2.06 2.867(2) 152 y
