#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004869.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2004869
_publ_section_title
;
S-[(Dicyclohexylamino)(phenyl)(1-pyrrolidinyl)phosphinimino]cyclotrithiazene
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              1250
_journal_page_last               1252
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C22 H35 N6 P1 S3'
_chemical_formula_structural     (C~6~H~5)(NC~4~H~8~)(N(C~6~H~11~)~2)PN(S~3~N~3)
_chemical_formula_sum            'C22 H35 N6 P S3'
_chemical_formula_weight         510.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.18560(10)
_cell_length_b                   10.85350(10)
_cell_length_c                   23.1658(2)
_cell_measurement_temperature    300.0(10)
_cell_volume                     2552.10(4)
_exptl_crystal_density_diffrn    1.329
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_[local]_cod_chemical_formula_sum_orig 'C22 H35 N6 P1 S3'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_database_code               2004869
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, -z-1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
P 1 .42453(10) .22992(10) .09698(5) .0305(3)
S1 1 .66415(10) .20102(11) .05134(6) .0418(3)
S2 1 .8777(2) .3133(2) .00550(9) .0792(6)
S3 1 .90502(13) .08152(14) .05659(9) .0745(6)
N1 1 .7449(5) .3267(5) .0372(3) .081(2)
N2 1 .9576(4) .1903(5) .0196(2) .072(2)
N3 1 .7708(4) .1098(4) .0851(2) .0650(14)
N4 1 .5803(3) .2455(4) .1018(2) .0433(10)
N5 1 .3436(3) .2602(3) .0353(2) .0378(9)
N6 1 .3723(3) .3273(3) .1443(2) .0328(8)
C1 1 .3808(4) .0733(4) .1121(2) .0361(10)
C2 1 .2505(5) .0343(5) .1041(3) .0519(14)
C3 1 .2176(6) -.0844(5) .1173(3) .064(2)
C4 1 .3134(7) -0.1643(6) .1382(3) .069(2)
C5 1 .4417(7) -0.1276(5) .1480(3) .069(2)
C6 1 .4758(5) -.0090(4) .1340(2) .0469(13)
C7 1 .3196(7) .1712(6) -.0126(3) .058(2)
C8 1 .2708(10) .2431(8) -.0631(3) .087(2)
C9 1 .3419(13) .3649(9) -.0522(4) .113(4)
C10 1 .3425(10) .3843(6) .0101(3) .067(2)
C11 1 .4542(4) .3687(4) .1965(2) .0379(11)
C12 1 .5517(6) .4693(5) .1852(3) .0493(13)
C13 1 .6220(7) .5134(7) .2421(4) .069(2)
C14 1 .6848(6) .4126(7) .2776(3) .068(2)
C15 1 .5879(6) .3125(7) .2889(3) .062(2)
C16 1 .5194(6) .2647(5) .2327(3) .0479(12)
C17 1 .2285(4) .3538(4) .1429(2) .0320(10)
C18 1 .1600(5) .2933(5) .1916(3) .0429(12)
C19 1 .0126(5) .3207(5) .1842(3) .0538(15)
C20 1 -.0149(6) .4568(6) .1818(3) .065(2)
C21 1 .0558(5) .5186(6) .1350(3) .058(2)
C22 1 .2039(4) .4932(4) .1427(3) .0423(12)
H1 1 .193(4) .080(4) .0947(19) .024(11)
H2 1 .128(6) -0.107(5) .117(3) .066(17)
H3 1 .291(6) -0.246(6) .143(3) .072(18)
H4 1 .523(6) -0.185(6) .164(3) .076(18)
H5 1 .554(5) .015(5) .138(2) .049(16)
H6 1 .275(7) .423(7) .022(4) .10(3)
H7 1 .391(7) .418(7) .029(3) .09(3)
H8 1 .308(8) .434(8) -.079(4) .11(3)
H9 1 .352(11) .266(12) -.069(5) .21(5)
H10 1 .268(5) .198(5) -0.101(3) .052(14)
H11 1 .234(7) .374(7) -.037(3) .09(2)
H12 1 .384(5) .139(5) -.018(2) .033(15)
H13 1 .252(7) .108(7) -.001(3) .10(3)
H14 1 .394(5) .404(4) .218(2) .041(13)
H15 1 .604(5) .444(5) .161(2) .052(16)
H16 1 .521(4) .530(5) .157(2) .038(13)
H17 1 .576(5) .541(5) .262(3) .041(17)
H18 1 .648(8) .570(8) .223(4) .10(3)
H19 1 .742(7) .381(7) .248(4) .10(2)
H20 1 .729(7) .442(6) .316(3) .09(2)
H21 1 .517(6) .338(5) .321(2) .063(16)
H22 1 .644(7) .247(7) .311(3) .11(3)
H23 1 .575(5) .230(4) .208(2) .042(13)
H24 1 .462(5) .208(5) .244(2) .050(15)
H25 1 .194(4) .331(4) .1097(19) .024(11)
H26 1 .172(5) .201(5) .193(2) .041(12)
H27 1 .199(5) .318(5) .226(2) .043(14)
H28 1 -.019(6) .283(6) .213(3) .067(19)
H29 1 -.018(6) .292(5) .148(3) .061(18)
H30 1 -0.112(7) .463(6) .179(3) .09(2)
H31 1 .025(6) .495(5) .222(3) .063(17)
H32 1 .022(5) .492(5) .093(2) .050(14)
H33 1 .042(6) .602(6) .144(3) .08(2)
H34 1 .244(4) .526(4) .1813(19) .024(11)
H35 1 .233(4) .525(4) .108(2) .024(11)