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#$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/07/2000714.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_2000714
loop_
_publ_author_name
'Flippen-Anderson, J. L.'
'George, C.'
'Gilardi, R.'
_publ_section_title
;
 Structure of
 2,4,6-trinitro-8,10-dipropionyl-2,4,6,8,10-pentaazabicyclo[5.3.0]decane
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1530
_journal_page_last               1531
_journal_paper_doi               10.1107/S0108270191015123
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C11 H18 N8 O8'
_chemical_formula_sum            'C11 H18 N8 O8'
_chemical_formula_weight         390.3
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   6.552(2)
_cell_length_b                   25.794(6)
_cell_length_c                   19.412(5)
_cell_volume                     3280.7(15)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    1.12
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_F_000             1632
_cod_data_source_file            hh0579.cif
_cod_data_source_block           hh0579a
_cod_original_cell_volume        3281(2)
_cod_database_code               2000714
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) -.1231(8) .1559(2) .8926(2) .041(2)
N(2) -.1446(6) .1675(2) .9672(2) .0370(10)
N(2') -.3278(8) .1864(2) .9888(2) .047(2)
O(2A) -.3282(6) .21360(10) 1.0403(2) .066(2)
O(2B) -.4803(6) .1747(2) .9557(2) .0620(10)
C(3) .0395(8) .1771(2) 1.0090(2) .041(2)
N(4) .1174(6) .13090(10) 1.0411(2) .0430(10)
N(4') .0405(7) .1170(2) 1.1066(2) .054(2)
O(4A) .1101(7) .0782(2) 1.1328(2) .071(2)
O(4B) -.0790(7) .1471(2) 1.1327(2) .076(2)
C(5) .1741(8) .0886(2) .9963(2) .042(2)
N(6) .0229(6) .07510(10) .9452(2) .0380(10)
N(6') -.1540(8) .0537(2) .9695(2) .051(2)
O(6A) -.3008(7) .0510(2) .9305(2) .076(2)
O(6B) -.1531(6) .03740(10) 1.0286(2) .0630(10)
C(7) -.0063(8) .1052(2) .8809(2) .041(2)
N(8) .1881(6) .12020(10) .8525(2) .0390(10)
C(9) .1891(8) .1745(2) .8308(2) .042(2)
N(10) -.0030(6) .19410(10) .8571(2) .0390(10)
C(11) .3234(9) .0869(2) .8213(2) .044(2)
C(12) .3025(9) .0302(2) .8386(2) .052(2)
O(13) .4594(6) .10410(10) .7852(2) .0610(10)
C(14) -.0841(9) .2422(2) .8449(2) .041(2)
C(15) .0445(8) .2792(2) .8045(2) .049(2)
O(16) -.2521(6) .25240(10) .8669(2) .0550(10)
C(17) .4438(10) -.0054(2) .7988(3) .079(3)
C(18) -.0332(9) .3345(2) .8096(2) .058(2)
H(1) -.2608 .1547 .8757 ?
H(3A) .0065 .2018 1.0442 ?
H(3B) .1435 .1912 .9796 ?
H(5A) .2972 .0981 .9726 ?
H(5B) .1991 .0587 1.0244 ?
H(7) -.0820 .0829 .8507 ?
H(9A) .1950 .1773 .7815 ?
H(9B) .3022 .1928 .8507 ?
H(12A) .3299 .0258 .8868 ?
H(12B) .1645 .0201 .8289 ?
H(15A) .1820 .2779 .8217 ?
H(15B) .0433 .2689 .7571 ?
H(17A) .4252 -.0410 .8116 ?
H(17B) .5803 .0052 .8099 ?
H(17C) .4216 -.0016 .7501 ?
H(18A) .0530 .3553 .7807 ?
H(18B) -.0278 .3474 .8560 ?
H(18C) -.1711 .3361 .7930 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) N(2) 1.486(5)
C(1) N(10) 1.437(6)
N(2) C(3) 1.474(6)
N(2') O(2B) 1.225(6)
N(4) N(4') 1.413(5)
N(4') O(4A) 1.212(6)
C(5) N(6) 1.445(6)
N(6) C(7) 1.481(5)
N(6') O(6B) 1.224(5)
N(8) C(9) 1.463(6)
C(9) N(10) 1.449(6)
C(11) C(12) 1.506(7)
C(12) C(17) 1.515(8)
C(14) O(16) 1.209(7)
C(1) C(7) 1.532(7)
N(2) N(2') 1.361(6)
N(2') O(2A) 1.221(5)
C(3) N(4) 1.439(6)
N(4) C(5) 1.444(6)
N(4') O(4B) 1.213(6)
N(6) N(6') 1.367(6)
N(6') O(6A) 1.226(6)
C(7) N(8) 1.441(6)
N(8) C(11) 1.375(6)
N(10) C(14) 1.371(6)
C(11) O(13) 1.218(6)
C(14) C(15) 1.495(7)
C(15) C(18) 1.517(7)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053478