#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012442.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_2012442
loop_
_publ_author_name
'Coles, Simon J.'
'Davies, David B.'
'Hursthouse, Michael B.'
'\.Ib\.i\,so\(glu, Han\.ife'
'Kili\,c, Adem'
'Shaw, Robert A.'
_publ_section_title
;
Conformational polymorphism in a chiral spiro-cis-ansa-bridged
cyclotriphosphazene derivative
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o51
_journal_page_last               o54
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C19 H26 Cl N6 P3'
_chemical_formula_moiety         'C19 H26 Cl N6 P3'
_chemical_formula_sum            'C19 H26 Cl N6 P3'
_chemical_formula_weight         466.82
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.36(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.163(3)
_cell_length_b                   16.298(3)
_cell_length_c                   17.401(4)
_cell_measurement_temperature    120(2)
_cell_volume                     4459.7(15)
_exptl_crystal_density_diffrn    1.391
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_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               2012442
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_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
_atom_site_type_symbol
H6N .1965(18) .1702(17) .4645(17) .008(8) Uiso d . 1 . . H
H4N .4170(18) .1591(17) .1983(17) .008(8) Uiso d . 1 . . H
C1 .42780(18) .36418(18) .36553(18) .0241(7) Uani d . 1 . . C
C2 .4102(2) .3729(2) .2845(2) .0327(8) Uani d . 1 . . C
H2 .4079 .3257 .2521 .039 Uiso calc R 1 . . H
C3 .3961(2) .4495(2) .2499(2) .0411(9) Uani d . 1 . . C
H3 .385 .4549 .1941 .049 Uiso calc R 1 . . H
C4 .3982(2) .5185(2) .2970(2) .0431(10) Uani d . 1 . . C
H4 .3876 .5712 .2735 .052 Uiso calc R 1 . . H
C5 .4156(2) .5105(2) .3781(2) .0434(10) Uani d . 1 . . C
H5 .4177 .5578 .4103 .052 Uiso calc R 1 . . H
C6 .4300(2) .43410(19) .4123(2) .0351(9) Uani d . 1 . . C
H6 .4415 .4289 .4682 .042 Uiso calc R 1 . . H
C7 .52253(19) .26647(17) .49500(18) .0223(7) Uani d . 1 . . C
C8 .6045(2) .28115(19) .4867(2) .0302(8) Uani d . 1 . . C
H8 .6147 .289 .4356 .036 Uiso calc R 1 . . H
C9 .6720(2) .2844(2) .5533(2) .0347(8) Uani d . 1 . . C
H9 .7281 .2949 .5475 .042 Uiso calc R 1 . . H
C10 .6572(2) .27223(19) .6274(2) .0310(8) Uani d . 1 . . C
H10 .703 .2744 .6727 .037 Uiso calc R 1 . . H
C11 .5764(2) .25714(19) .63570(19) .0314(8) Uani d . 1 . . C
H11 .5668 .2484 .6869 .038 Uiso calc R 1 . . H
C12 .5082(2) .25444(18) .57012(18) .0283(8) Uani d . 1 . . C
H12 .4523 .2445 .5765 .034 Uiso calc R 1 . . H
C13 .3362(2) .07773(18) .15500(18) .0264(7) Uani d . 1 . . C
H13A .3386 .0889 .0996 .032 Uiso calc R 1 . . H
H13B .2756 .0727 .1569 .032 Uiso calc R 1 . . H
C14 .3814(2) -.00197(18) .18165(17) .0256(7) Uani d . 1 . . C
H14A .4421 .0033 .1802 .031 Uiso calc R 1 . . H
H14B .3562 -.0462 .1446 .031 Uiso calc R 1 . . H
C15 .3753(2) -.02545(18) .26466(18) .0260(7) Uani d . 1 . . C
H15A .3152 -.0372 .2647 .031 Uiso calc R 1 . . H
H15B .4086 -.0761 .2808 .031 Uiso calc R 1 . . H
C16 .42570(19) .01382(19) .40587(17) .0250(7) Uani d . 1 . . C
H16A .4359 .0636 .4393 .03 Uiso calc R 1 . . H
H16B .4794 -.0179 .4167 .03 Uiso calc R 1 . . H
C17 .3585(2) -.03777(19) .43218(19) .0287(8) Uani d . 1 . . C
H17A .3809 -.0531 .4882 .034 Uiso calc R 1 . . H
H17B .3507 -.0892 .401 .034 Uiso calc R 1 . . H
C18 .2711(2) .00195(18) .42457(18) .0265(7) Uani d . 1 . . C
H18A .2312 -.0404 .435 .032 Uiso calc R 1 . . H
H18B .2501 .0207 .3694 .032 Uiso calc R 1 . . H
C19 .2693(2) .07484(18) .47973(17) .0253(7) Uani d . 1 . . C
H19A .2442 .0569 .5238 .03 Uiso calc R 1 . . H
H19B .3283 .0929 .5026 .03 Uiso calc R 1 . . H
N1 .45432(15) .19633(14) .34809(14) .0214(6) Uani d . 1 . . N
N2 .28675(15) .15504(14) .31403(13) .0195(6) Uani d . 1 . . N
N3 .34976(15) .24846(15) .44175(14) .0229(6) Uani d . 1 . . N
N4 .37503(18) .14686(16) .20538(15) .0217(6) Uani d . 1 . . N
N5 .40726(15) .04013(14) .32244(14) .0211(6) Uani d . 1 . . N
N6 .21975(17) .14502(16) .43906(16) .0227(6) Uani d . 1 . . N
P1 .43457(5) .26312(5) .40941(5) .0204(2) Uani d . 1 . . P
P2 .38028(5) .13773(5) .30062(4) .0191(2) Uani d . 1 . . P
P3 .26993(5) .20260(5) .38743(4) .0199(2) Uani d . 1 . . P
Cl1 .17833(5) .28921(5) .34667(4) .0273(2) Uani d . 1 . . Cl
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 .0189(15) .0237(16) .0280(18) .0001(13) .0022(13) -.0012(14)
C2 .0348(19) .0330(19) .0285(19) .0027(16) .0038(15) .0012(15)
C3 .044(2) .044(2) .031(2) .0074(18) .0014(17) .0121(17)
C4 .040(2) .032(2) .053(3) .0053(17) .0007(19) .0094(18)
C5 .054(2) .0233(18) .049(3) .0015(17) .004(2) -.0014(17)
C6 .044(2) .0298(18) .030(2) .0008(16) .0059(17) -.0045(15)
C7 .0236(16) .0221(15) .0193(17) -.0011(13) .0012(13) -.0036(13)
C8 .0275(18) .0403(19) .0237(18) -.0035(15) .0080(14) -.0079(15)
C9 .0233(17) .043(2) .035(2) -.0051(16) .0011(15) -.0125(16)
C10 .0282(19) .0309(18) .0277(19) .0038(15) -.0063(15) -.0068(14)
C11 .038(2) .0321(18) .0196(17) -.0018(16) -.0017(15) .0023(14)
C12 .0274(18) .0302(18) .0261(19) .0008(15) .0040(15) -.0001(14)
C13 .0296(18) .0312(17) .0174(17) -.0030(15) .0036(14) -.0018(14)
C14 .0327(18) .0250(16) .0185(17) -.0049(15) .0049(14) -.0060(13)
C15 .0306(18) .0249(17) .0235(18) -.0016(14) .0084(15) -.0012(13)
C16 .0252(17) .0303(17) .0175(17) .0068(14) .0010(14) .0054(13)
C17 .038(2) .0252(16) .0238(18) .0038(15) .0084(15) .0038(14)
C18 .0306(18) .0286(17) .0207(17) -.0052(14) .0065(14) .0016(14)
C19 .0267(17) .0332(17) .0160(17) .0018(14) .0053(14) .0022(13)
N1 .0210(13) .0262(13) .0174(13) .0000(11) .0051(11) -.0049(11)
N2 .0183(13) .0270(13) .0131(13) -.0018(11) .0031(10) -.0031(10)
N3 .0225(14) .0286(14) .0170(13) -.0018(11) .0036(11) -.0083(11)
N4 .0202(15) .0301(15) .0156(14) -.0036(12) .0062(12) -.0041(11)
N5 .0279(14) .0212(12) .0141(13) -.0013(11) .0046(11) -.0014(11)
N6 .0225(14) .0277(15) .0192(14) .0029(12) .0074(12) -.0029(12)
P1 .0201(4) .0232(4) .0173(4) -.0012(3) .0032(3) -.0035(3)
P2 .0203(4) .0214(4) .0151(4) .0003(3) .0029(3) -.0013(3)
P3 .0195(4) .0239(4) .0159(4) .0004(3) .0028(3) -.0012(3)
Cl1 .0277(4) .0306(4) .0232(4) .0085(3) .0048(3) .0018(3)
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
C1 C2 . 1.380(4) ?
C1 C6 . 1.396(4) ?
C1 P1 . 1.808(3) ?
C2 C3 . 1.381(5) ?
C2 H2 . .95 ?
C3 C4 . 1.387(5) ?
C3 H3 . .95 ?
C4 C5 . 1.379(5) ?
C4 H4 . .95 ?
C5 C6 . 1.377(5) ?
C5 H5 . .95 ?
C6 H6 . .95 ?
C7 C8 . 1.386(4) ?
C7 C12 . 1.393(4) ?
C7 P1 . 1.807(3) ?
C8 C9 . 1.398(4) ?
C8 H8 . .95 ?
C9 C10 . 1.380(5) ?
C9 H9 . .95 ?
C10 C11 . 1.368(5) ?
C10 H10 . .95 ?
C11 C12 . 1.392(4) ?
C11 H11 . .95 ?
C12 H12 . .95 ?
C13 N4 . 1.476(4) ?
C13 C14 . 1.510(4) ?
C13 H13A . .99 ?
C13 H13B . .99 ?
C14 C15 . 1.519(4) ?
C14 H14A . .99 ?
C14 H14B . .99 ?
C15 N5 . 1.477(4) ?
C15 H15A . .99 ?
C15 H15B . .99 ?
C16 N5 . 1.477(4) ?
C16 C17 . 1.525(4) ?
C16 H16A . .99 ?
C16 H16B . .99 ?
C17 C18 . 1.532(4) ?
C17 H17A . .99 ?
C17 H17B . .99 ?
C18 C19 . 1.532(4) ?
C18 H18A . .99 ?
C18 H18B . .99 ?
C19 N6 . 1.479(4) ?
C19 H19A . .99 ?
C19 H19B . .99 ?
N1 P2 . 1.603(2) ?
N1 P1 . 1.607(2) ?
N2 P3 . 1.571(2) ?
N2 P2 . 1.607(3) ?
N3 P3 . 1.598(2) ?
N3 P1 . 1.615(3) ?
N4 P2 . 1.646(3) ?
N4 H4N . .74(3) ?
N5 P2 . 1.670(2) ?
N6 P3 . 1.638(3) ?
N6 H6N . .76(3) ?
P3 Cl1 . 2.0499(11) ?