#------------------------------------------------------------------------------
#$Date: 2018-06-14 15:53:24 +0300 (Thu, 14 Jun 2018) $
#$Revision: 208377 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/18/2001878.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_2001878
loop_
_publ_author_name
'Prasad, S. M.'
'Narayan, S. P.'
'Mandal, D. K.'
'Gupta, S. C.'
_publ_section_title
;
 Structure of 5,6,11,12-tetrahydro-2,5,8,11-tetramethylphenomazine
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              531
_journal_page_last               533
_journal_paper_doi               10.1107/S0108270192004384
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C18 H22 N2'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_creation_method           'IUCr CIFGEN early version'
_cell_angle_alpha                90
_cell_angle_beta                 105.420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.130(2)
_cell_length_b                   7.390(8)
_cell_length_c                   20.770(3)
_cell_volume                     1498.9(17)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_crystal_density_diffrn    1.17
_exptl_crystal_F_000             576
_cod_data_source_file            cr0269.cif
_cod_data_source_block           cr0269
_cod_depositor_comments
;
 Updating space group information and adding the symmetry operation list.

 Antanas Vaitkus,
 2018-06-15
;
_cod_original_cell_volume        1498.9
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        C18H22N2
_cod_database_code               2001878
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 .1903(5) .2816(7) .0640(2)
C2 .2760(5) .1430(8) .0558(3)
C3 .4154(5) .1699(7) .0685(2)
C4 .4764(5) .3367(6) .0902(2)
C5 .3892(4) .4787(6) .1002(2)
C6 .2494(5) .4464(7) .0863(2)
C7 .0370(6) .2540(10) .0498(4)
C8 .4444(5) .6616(7) .1284(2)
C9 .7081(6) .2101(9) .1123(3)
N10 .6171(4) .3618(5) .1031(2)
C11 .9582(5) .8058(7) .1903(3)
C12 .9031(5) .8500(7) .2425(3)
C13 .7709(5) .7996(7) .2428(3)
C14 .6877(4) .7020(6) .1894(2)
C15 .7430(5) .6519(6) .1364(2)
C16 .8752(5) .7066(7) .1384(3)
C17 1.1027(6) .8550(10) .1901(4)
C18 .6696(6) .5276(7) .0804(2)
C19 .5141(7) .6566(8) .2517(3)
N20 .5559(4) .6496(5) .1900(2)
H2 .236(4) .016(6) .040(2)
H3 .476(4) .072(6) .058(2)
H6 .197(4) .552(6) .096(2)
H7A .006(5) .140(7) .047(2)
H7B -.012(4) .363(7) .038(2)
H7C .019(5) .224(7) .090(2)
H8A .353(4) .735(6) .136(2)
H8B .472(4) .735(6) .091(2)
H9A .683(4) .138(6) .145(2)
H9B .782(4) .148(6) .103(2)
H9C .798(5) .268(7) .137(2)
H12 .958(4) .913(6) .283(2)
H13 .736(4) .817(6) .282(2)
H16 .907(4) .676(6) .100(2)
H17A 1.132(4) .848(6) .149(2)
H17B 1.189(4) .766(6) .225(2)
H17C 1.155(5) .916(6) .223(2)
H18A .609(4) .610(6) .049(2)
H18B .729(4) .497(6) .051(2)
H19A .610(4) .618(6) .296(2)
H19B .497(4) .770(6) .264(2)
H19C .414(4) .597(6) .239(2)
