#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/07/2220763.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2220763
loop_
_publ_author_name
'Hou, Zhao-Hui'
'Zhou, Ning-Bo'
'He, Bin-Hong'
'Li, Xiao-Fang'
_publ_section_title
;rac-(4R,17S,18R,26R)-Ethyl
 4'-methoxycarbonyl-5''-(4-methoxyphenyl)-1'-methyl-2,3''-dioxo-2'',3''-dihydroindoline-3-spiro-2'-pyrrolidine-3'-spiro-2''-thiazolo[3,2-a]pyrimidine-6''-carboxylate
;
_journal_coeditor_code           DN2427
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o398
_journal_paper_doi               10.1107/S160053680900261X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C30 H30 N4 O7 S'
_chemical_formula_moiety         'C30 H30 N4 O7 S'
_chemical_formula_sum            'C30 H30 N4 O7 S'
_chemical_formula_weight         590.64
_chemical_name_systematic
;rac-(4R,17S,18R,26R)-Ethyl
4'-methoxycarbonyl-5''-(4-methoxyphenyl)-1'-methyl-2,3''-dioxo-2'',3''-
dihydroindoline-3-spiro-2'-pyrrolidine-3'-spiro-2''-thiazolo[3,2-a]pyrimidine-
6''-carboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.06(3)
_cell_angle_beta                 107.36(3)
_cell_angle_gamma                101.00(3)
_cell_formula_units_Z            2
_cell_length_a                   9.944(2)
_cell_length_b                   11.389(2)
_cell_length_c                   13.417(3)
_cell_measurement_reflns_used    4258
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.880
_cell_measurement_theta_min      1.824
_cell_volume                     1391.8(6)
_computing_cell_refinement       'CrystalClear (Rigaku, 2001)'
_computing_data_collection       'CrystalClear (Rigaku, 2001)'
_computing_data_reduction        'CrystalClear (Rigaku, 2001)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10220
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         4881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0589P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0979
_reflns_number_gt                3700
_reflns_number_total             4881
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            dn2427.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2220763
_cod_database_fobs_code          2220763
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_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
S S1 0.04156(5) 0.35302(4) 0.42322(3) 0.02231(13) Uani d . 1 . .
O O1 0.32486(14) -0.13252(12) 0.32935(11) 0.0354(3) Uani d . 1 . .
O O2 0.26663(13) -0.05624(11) 0.18117(10) 0.0281(3) Uani d . 1 . .
O O3 -0.42217(12) -0.30677(11) 0.05644(10) 0.0316(3) Uani d . 1 . .
O O4 -0.02319(12) 0.24227(10) 0.12268(9) 0.0236(3) Uani d . 1 . .
O O5 -0.11369(12) 0.48453(10) 0.08582(8) 0.0218(3) Uani d . 1 . .
O O6 -0.27264(14) 0.17208(12) 0.27772(13) 0.0429(4) Uani d . 1 . .
O O7 -0.39268(13) 0.31585(11) 0.30007(10) 0.0328(3) Uani d . 1 . .
N N1 0.16597(15) 0.16869(13) 0.46129(11) 0.0241(3) Uani d . 1 . .
N N2 0.07144(14) 0.18849(12) 0.28126(10) 0.0174(3) Uani d . 1 . .
N N3 0.13510(14) 0.52812(12) 0.12989(11) 0.0208(3) Uani d . 1 . .
H H3 0.1406 0.5309 0.0674 0.025 Uiso calc R 1 . .
N N4 -0.02410(14) 0.56993(12) 0.32782(10) 0.0182(3) Uani d . 1 . .
C C1 0.3131(2) 0.02959(19) 0.51724(15) 0.0344(5) Uani d . 1 . .
H H1A 0.3593 -0.0288 0.4913 0.052 Uiso calc R 1 . .
H H1B 0.2512 -0.0083 0.5526 0.052 Uiso calc R 1 . .
H H1C 0.3858 0.0978 0.5667 0.052 Uiso calc R 1 . .
C C2 0.22450(18) 0.07314(16) 0.42587(14) 0.0229(4) Uani d . 1 . .
C C3 0.20286(17) 0.03199(15) 0.32123(14) 0.0213(4) Uani d . 1 . .
C C4 0.09652(17) 0.07312(14) 0.23379(13) 0.0189(4) Uani d . 1 . .
H H4 0.1403 0.0886 0.1790 0.023 Uiso calc R 1 . .
C C5 0.10029(17) 0.22161(15) 0.39038(13) 0.0199(4) Uani d . 1 . .
C C6 0.27164(17) -0.06142(16) 0.28186(15) 0.0239(4) Uani d . 1 . .
C C7 0.3202(2) -0.14574(17) 0.12533(16) 0.0364(5) Uani d . 1 . .
H H7A 0.2439 -0.2201 0.0913 0.044 Uiso calc R 1 . .
H H7B 0.4011 -0.1660 0.1752 0.044 Uiso calc R 1 . .
C C8 0.3682(2) -0.09030(19) 0.04354(17) 0.0391(5) Uani d . 1 . .
H H8A 0.2880 -0.0685 -0.0041 0.059 Uiso calc R 1 . .
H H8B 0.4014 -0.1483 0.0037 0.059 Uiso calc R 1 . .
H H8C 0.4459 -0.0184 0.0783 0.059 Uiso calc R 1 . .
C C9 -0.04382(17) -0.02596(14) 0.18261(13) 0.0181(4) Uani d . 1 . .
C C10 -0.07297(18) -0.10076(15) 0.08378(13) 0.0212(4) Uani d . 1 . .
H H10 -0.0079 -0.0867 0.0468 0.025 Uiso calc R 1 . .
C C11 -0.19697(18) -0.19597(15) 0.03911(14) 0.0250(4) Uani d . 1 . .
H H11 -0.2141 -0.2460 -0.0267 0.030 Uiso calc R 1 . .
C C12 -0.29533(17) -0.21597(15) 0.09342(14) 0.0232(4) Uani d . 1 . .
C C13 -0.26702(18) -0.14307(16) 0.19270(14) 0.0248(4) Uani d . 1 . .
H H13 -0.3321 -0.1574 0.2297 0.030 Uiso calc R 1 . .
C C14 -0.14238(17) -0.04920(15) 0.23686(13) 0.0216(4) Uani d . 1 . .
H H14 -0.1240 -0.0009 0.3037 0.026 Uiso calc R 1 . .
C C15 -0.4605(2) -0.3746(2) -0.04918(17) 0.0525(6) Uani d . 1 . .
H H15A -0.4643 -0.3196 -0.0975 0.079 Uiso calc R 1 . .
H H15B -0.5540 -0.4305 -0.0685 0.079 Uiso calc R 1 . .
H H15C -0.3891 -0.4195 -0.0531 0.079 Uiso calc R 1 . .
C C16 0.00520(17) 0.26045(14) 0.21851(13) 0.0182(4) Uani d . 1 . .
C C17 -0.02451(17) 0.36688(15) 0.28420(12) 0.0179(4) Uani d . 1 . .
C C18 0.04721(17) 0.49640(14) 0.27189(12) 0.0177(4) Uani d . 1 . .
C C19 0.21177(17) 0.53663(14) 0.31052(13) 0.0190(4) Uani d . 1 . .
C C20 0.31437(18) 0.56616(16) 0.41158(14) 0.0244(4) Uani d . 1 . .
H H20 0.2864 0.5586 0.4711 0.029 Uiso calc R 1 . .
C C21 0.46058(18) 0.60752(16) 0.42303(15) 0.0275(4) Uani d . 1 . .
H H21 0.5304 0.6264 0.4907 0.033 Uiso calc R 1 . .
C C22 0.50340(18) 0.62089(16) 0.33501(15) 0.0262(4) Uani d . 1 . .
H H22 0.6016 0.6480 0.3443 0.031 Uiso calc R 1 . .
C C23 0.40141(17) 0.59426(15) 0.23323(14) 0.0227(4) Uani d . 1 . .
H H23 0.4291 0.6039 0.1739 0.027 Uiso calc R 1 . .
C C24 0.25706(17) 0.55281(14) 0.22340(13) 0.0194(4) Uani d . 1 . .
C C25 0.00866(18) 0.49965(14) 0.14971(13) 0.0187(4) Uani d . 1 . .
C C26 -0.18551(17) 0.37201(15) 0.25039(13) 0.0197(4) Uani d . 1 . .
H H26 -0.2205 0.3585 0.1723 0.024 Uiso calc R 1 . .
C C27 -0.17881(17) 0.50704(15) 0.29251(13) 0.0208(4) Uani d . 1 . .
H H27A -0.2352 0.5409 0.2364 0.025 Uiso calc R 1 . .
H H27B -0.2161 0.5145 0.3516 0.025 Uiso calc R 1 . .
C C28 0.00420(19) 0.69933(15) 0.32462(14) 0.0244(4) Uani d . 1 . .
H H28A 0.1071 0.7349 0.3524 0.037 Uiso calc R 1 . .
H H28B -0.0424 0.7401 0.3672 0.037 Uiso calc R 1 . .
H H28C -0.0334 0.7083 0.2522 0.037 Uiso calc R 1 . .
C C29 -0.28448(18) 0.27477(16) 0.27959(14) 0.0257(4) Uani d . 1 . .
C C30 -0.5040(2) 0.22464(19) 0.31518(18) 0.0452(6) Uani d . 1 . .
H H30A -0.5414 0.1575 0.2545 0.068 Uiso calc R 1 . .
H H30B -0.5813 0.2604 0.3225 0.068 Uiso calc R 1 . .
H H30C -0.4628 0.1956 0.3785 0.068 Uiso calc R 1 . .
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'
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
C5 S1 C17 . . 92.62(8) ?
C6 O2 C7 . . 118.23(14) ?
C12 O3 C15 . . 116.59(14) ?
C29 O7 C30 . . 115.34(15) ?
C5 N1 C2 . . 116.85(14) ?
C16 N2 C5 . . 117.35(13) ?
C16 N2 C4 . . 121.33(13) ?
C5 N2 C4 . . 120.99(14) ?
C25 N3 C24 . . 112.18(13) ?
C25 N3 H3 . . 123.9 ?
C24 N3 H3 . . 123.9 ?
C28 N4 C18 . . 116.07(12) ?
C28 N4 C27 . . 114.43(13) ?
C18 N4 C27 . . 107.91(12) ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
C3 C2 N1 . . 122.34(16) ?
C3 C2 C1 . . 126.15(16) ?
N1 C2 C1 . . 111.49(15) ?
C2 C3 C6 . . 123.73(17) ?
C2 C3 C4 . . 121.49(15) ?
C6 C3 C4 . . 114.66(14) ?
N2 C4 C9 . . 111.87(12) ?
N2 C4 C3 . . 108.35(13) ?
C9 C4 C3 . . 110.37(13) ?
N2 C4 H4 . . 108.7 ?
C9 C4 H4 . . 108.7 ?
C3 C4 H4 . . 108.7 ?
N1 C5 N2 . . 126.15(15) ?
N1 C5 S1 . . 122.36(13) ?
N2 C5 S1 . . 111.45(13) ?
O1 C6 O2 . . 123.06(16) ?
O1 C6 C3 . . 127.42(17) ?
O2 C6 C3 . . 109.52(15) ?
O2 C7 C8 . . 107.49(15) ?
O2 C7 H7A . . 110.2 ?
C8 C7 H7A . . 110.2 ?
O2 C7 H7B . . 110.2 ?
C8 C7 H7B . . 110.2 ?
H7A C7 H7B . . 108.5 ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C10 C9 C14 . . 118.29(14) ?
C10 C9 C4 . . 120.96(13) ?
C14 C9 C4 . . 120.62(14) ?
C11 C10 C9 . . 121.39(15) ?
C11 C10 H10 . . 119.3 ?
C9 C10 H10 . . 119.3 ?
C10 C11 C12 . . 119.42(15) ?
C10 C11 H11 . . 120.3 ?
C12 C11 H11 . . 120.3 ?
O3 C12 C13 . . 115.67(15) ?
O3 C12 C11 . . 124.42(15) ?
C13 C12 C11 . . 119.90(15) ?
C14 C13 C12 . . 120.14(15) ?
C14 C13 H13 . . 119.9 ?
C12 C13 H13 . . 119.9 ?
C13 C14 C9 . . 120.84(15) ?
C13 C14 H14 . . 119.6 ?
C9 C14 H14 . . 119.6 ?
O3 C15 H15A . . 109.5 ?
O3 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
O3 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
O4 C16 N2 . . 123.53(14) ?
O4 C16 C17 . . 124.42(15) ?
N2 C16 C17 . . 112.04(13) ?
C16 C17 C26 . . 114.29(13) ?
C16 C17 C18 . . 114.60(12) ?
C26 C17 C18 . . 100.14(13) ?
C16 C17 S1 . . 106.54(11) ?
C26 C17 S1 . . 110.98(11) ?
C18 C17 S1 . . 110.29(11) ?
N4 C18 C19 . . 115.48(13) ?
N4 C18 C17 . . 99.08(11) ?
C19 C18 C17 . . 117.85(14) ?
N4 C18 C25 . . 113.92(13) ?
C19 C18 C25 . . 101.49(12) ?
C17 C18 C25 . . 109.54(13) ?
C20 C19 C24 . . 119.01(15) ?
C20 C19 C18 . . 131.99(14) ?
C24 C19 C18 . . 108.80(14) ?
C19 C20 C21 . . 118.98(16) ?
C19 C20 H20 . . 120.5 ?
C21 C20 H20 . . 120.5 ?
C22 C21 C20 . . 121.00(17) ?
C22 C21 H21 . . 119.5 ?
C20 C21 H21 . . 119.5 ?
C23 C22 C21 . . 120.73(15) ?
C23 C22 H22 . . 119.6 ?
C21 C22 H22 . . 119.6 ?
C24 C23 C22 . . 117.44(15) ?
C24 C23 H23 . . 121.3 ?
C22 C23 H23 . . 121.3 ?
C23 C24 C19 . . 122.81(16) ?
C23 C24 N3 . . 127.24(15) ?
C19 C24 N3 . . 109.84(14) ?
O5 C25 N3 . . 126.46(15) ?
O5 C25 C18 . . 125.94(13) ?
N3 C25 C18 . . 107.53(14) ?
C29 C26 C17 . . 115.01(14) ?
C29 C26 C27 . . 117.66(13) ?
C17 C26 C27 . . 103.79(13) ?
C29 C26 H26 . . 106.5 ?
C17 C26 H26 . . 106.5 ?
C27 C26 H26 . . 106.5 ?
N4 C27 C26 . . 104.93(13) ?
N4 C27 H27A . . 110.8 ?
C26 C27 H27A . . 110.8 ?
N4 C27 H27B . . 110.8 ?
C26 C27 H27B . . 110.8 ?
H27A C27 H27B . . 108.8 ?
N4 C28 H28A . . 109.5 ?
N4 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
N4 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
O6 C29 O7 . . 124.42(16) ?
O6 C29 C26 . . 124.14(15) ?
O7 C29 C26 . . 111.27(15) ?
O7 C30 H30A . . 109.5 ?
O7 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
O7 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
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
S1 C5 . 1.7542(17) ?
S1 C17 . 1.8239(17) ?
O1 C6 . 1.204(2) ?
O2 C6 . 1.347(2) ?
O2 C7 . 1.4547(19) ?
O3 C12 . 1.375(2) ?
O3 C15 . 1.417(2) ?
O4 C16 . 1.2092(19) ?
O5 C25 . 1.225(2) ?
O6 C29 . 1.195(2) ?
O7 C29 . 1.336(2) ?
O7 C30 . 1.449(2) ?
N1 C5 . 1.279(2) ?
N1 C2 . 1.418(2) ?
N2 C16 . 1.372(2) ?
N2 C5 . 1.386(2) ?
N2 C4 . 1.4763(19) ?
N3 C25 . 1.351(2) ?
N3 C24 . 1.410(2) ?
N3 H3 . 0.8600 ?
N4 C28 . 1.456(2) ?
N4 C18 . 1.4613(19) ?
N4 C27 . 1.468(2) ?
C1 C2 . 1.489(3) ?
C1 H1A . 0.9600 ?
C1 H1B . 0.9600 ?
C1 H1C . 0.9600 ?
C2 C3 . 1.354(2) ?
C3 C6 . 1.488(2) ?
C3 C4 . 1.522(2) ?
C4 C9 . 1.517(2) ?
C4 H4 . 0.9800 ?
C7 C8 . 1.490(3) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C9 C10 . 1.388(2) ?
C9 C14 . 1.393(2) ?
C10 C11 . 1.386(2) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.388(2) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.386(2) ?
C13 C14 . 1.382(2) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
C15 H15A . 0.9600 ?
C15 H15B . 0.9600 ?
C15 H15C . 0.9600 ?
C16 C17 . 1.525(2) ?
C17 C26 . 1.543(2) ?
C17 C18 . 1.565(2) ?
C18 C19 . 1.516(2) ?
C18 C25 . 1.576(2) ?
C19 C20 . 1.381(2) ?
C19 C24 . 1.395(2) ?
C20 C21 . 1.394(2) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.387(2) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.387(2) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.383(2) ?
C23 H23 . 0.9300 ?
C26 C29 . 1.511(2) ?
C26 C27 . 1.544(2) ?
C26 H26 . 0.9800 ?
C27 H27A . 0.9700 ?
C27 H27B . 0.9700 ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
C30 H30A . 0.9600 ?
C30 H30B . 0.9600 ?
C30 H30C . 0.9600 ?
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
N3 H3 O5 2_565 0.86 1.97 2.8189(18) 168.5
