#------------------------------------------------------------------------------
#$Date: 2017-08-09 16:39:09 +0300 (Wed, 09 Aug 2017) $
#$Revision: 199682 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/18/2001893.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_2001893
loop_
_publ_author_name
'Mackay, M. F.'
'Banwell, M. G.'
'Richards, S. L.'
_publ_section_title
;Structure of
 (3aα,4α,7α,7aα)-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxolane-4,7-diamine
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              556
_journal_page_last               558
_journal_paper_doi               10.1107/S0108270192007819
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C9 H16 N2 O2'
_chemical_formula_weight         184.2
_space_group_IT_number           146
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'P 3*'
_symmetry_space_group_name_H-M   'R 3 :R'
_cell_angle_alpha                118.030(10)
_cell_angle_beta                 118.030(10)
_cell_angle_gamma                118.030(10)
_cell_formula_units_Z            3
_cell_length_a                   12.594(2)
_cell_length_b                   12.594(2)
_cell_length_c                   12.594(2)
_cell_volume                     720.0(10)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.70
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             300
_cod_data_source_file            hl1011.cif
_cod_data_source_block           hl1011_structure_1_of_1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-09

Had to add explicit symmetry operators from the CCP4 library to force
the rhombohedral setting of the R3 group.

Saulius Gra\<zulis
;
_cod_original_cell_volume        720(2)
_cod_original_sg_symbol_H-M      'R 3 {rhombohedral axes}'
_cod_database_code               2001893
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
z,x,y
y,z,x
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
O(1) .5387 .4856(2) .2494(2) .0590(10) 0
C(2) .4106(8) .3306(8) .0243(6) .0510(10) 0
O(3) .2403(6) .2755(6) -.1104(6) .0470(10) 0
C(3a) .3726(6) .5026(6) .0838(6) .0420(10) 0
C(4) .1726(6) .4216(6) -.0176(6) .0510(10) 0
N(4) .0751(6) .3978(6) -.1654(6) .0490(10) 2
C(5) .2924(8) .6165(8) .2039(8) .0700(10) 0
C(6) .4423(9) .7139(9) .3982(9) .0750(10) 0
C(7) .4944(8) .6294(8) .3969(8) .0630(10) 0
N(7) .7081(6) .7990(6) .6485(6) .0690(10) 2
C(7a) .5611(6) .6333(6) .3235(6) .0460(10) 0
C(1') .6032(10) .4771(11) .0970(10) .1000(10) 0
C(2') .2451(11) .0770(10) -.1421(10) .0690(10) 0
H(3a) .4800(10) .6380(10) .1330(10) ? 0
H(4) .0130(10) .2340(10) -.1420(10) ? 0
H(5) .2560(10) .6790(10) .2050(10) ? 0
H(6) .5270(10) .8540(10) .5580(10) ? 0
H(7) .3220(10) .4350(10) .2570(10) ? 0
H(7a) .7550(10) .8370(10) .4930(10) ? 0
H(1'a) .5020(10) .3560(10) -.0770(10) ? 0
H(1'b) .7400(10) .5300(10) .2120(10) ? 0
H(1'c) .7070(10) .6510(10) .2090(10) ? 0
H(2'a) .1450(10) -.0450(10) -.3160(10) ? 0
H(2'b) .1050(10) -.0200(10) -.1950(10) ? 0
H(2'c) .3680(10) .1160(10) -.0340(10) ? 0
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(2) O(1) C(7a) 108.7(5)
O(1) C(2) O(3) 104.6(6)
O(1) C(2) C1') 110.4(7)
O(1) C(2) C(2') 108.1(7)
O(3) C(2) C(1') 110.8(7)
O(3) C(2) C(2') 107.9(7)
C(1') C(2) C(2') 114.6(8)
C(2) O(3) C(3a) 106.8(6)
O(3) C(3a) H(3a) 115.2(6)
O(3) C(3a) C(4) 109.4(6)
O(3) C(3a) C(7a) 103.7(6)
H(3a) C(3a) C(4) 104.3(6)
H(3a) C(3a) C(7a) 109.8(7)
C(4) C(3a) C(7a) 114.8(6)
C(3a) C(4) H(4) 107.0(6)
C(3a) (4) N(4) 111.9(6)
C(3a) C(4) C(5) 110.0(7)
H(4) C(4) N(4) 108.6(6)
H(4) C(4) C(5) 110.6(7)
N(4) C(4) C(5) 108.7(6)
C(4) C(5) H(5) 119.6(7)
C(4) C(5) C(6) 120.8(8)
H(5) C(5) C(6) 119.6(8)
C(5) C(6) H(6) 120.4(8)
C(5) C(6) C(7) 119.2(8)
H(6) C(6) C(7) 120.4(8)
C(6) C(7) H(7) 108.3(8)
C(6) C(7) N(7) 111.2(7)
C(6) C(7) C(7a) 109.4(7)
H(7) C(7) N(7) 108.8(7)
H(7) C(7) C(7a) 110.5(7)
N(7) C(7) C(7a) 108.6(7)
O(1) C(7a) C(3a) 104.4(5)
O(1) C(7a) C(7) 109.8(6)
O(1) C(7a) H(7a) 114.
C(3a) C(7a) C(7) 113.
C(3a) C(7a) H(7a) 110.
C(7) C(7a) H(7a) 104.
C(2) C(1') H(1'a) 109.
C(2) C(1') H(1'b) 109.
C(2) C(1') H(1'c) 109.
H(1'a) C(1') H(1'b) 109.
H(1'a) C(1') H(1'c) 109.
H(1'b) C(1') H(1'c) 109.
C(2) C(2') H(2'a) 109.
C(2) C(2') H(2'b) 109.
C(2) C(2') H(2'c) 109.
H(2'a) C(2') H(2'b) 109.
H(2'a) C(2') H(2'c) 109.
H(2'b) C(2') H(2'c) 109.
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(2) 1.411(9)
O(1) C(7a) 1.428(10)
C(2) O(3) 1.427(14)
C(2) C(1') 1.499(17)
C(2) C(2') 1.511(14)
O(3) C(3a) 1.433(10)
C(3a) H(3a) 1.080(13)
C(3a) C(4) 1.533(14)
C(3a) C(7a) 1.543(12)
C(4) H(4) 1.080(10)
C(4) N(4) 1.431(13)
C(4) C(5) 1.487(13)
C(5) H(5) 1.081(17)
C(5) C(6) 1.310(15)
C(6) H(6) 1.081(15)
C(6) C(7) 1.488(18)
C(7) H(7) 1.080(10)
C(7) N(7) 1.438(10)
C(7) C(7a) 1.515(16)
C(7a) H(7a) 1.080(6)
C(1') H(1'a) 1.079(17)
C(1') H(1'b) 1.08(2)
C(1') H(1'c) 1.080(18)
C(2') H(2'a) 1.080(17)
C(2') H(2'b) 1.08(2)
C(2') H(2'c) 1.08(2)
