#------------------------------------------------------------------------------
#$Date: 2011-03-31 14:48:06 +0300 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010724.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_2010724
loop_
_publ_author_name
'  Gomes, Jonnes Taylor '
'  Hazell, Alan'
'  McKenzie, Christine J.'
_publ_section_title
;
2,6-Bis[bis(2-pyridiniomethyl)aminomethyl]-4-tert-butylphenol dichloride
diperchlorate hydrate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              382
_journal_page_last               383
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'C36 H44 N6 O 4+ , 2Cl - , 2ClO4 - , 0.132H2 O'
_chemical_formula_moiety
'C36 H44 N6 O 4+ , 2Cl - , 2ClO4 - , 0.132H2 O'
_chemical_formula_sum            'C36 H44.264 Cl4 N6 O9.132'
_chemical_formula_weight         848.97
_chemical_name_common            bpbpH5(Cl2)(ClO4)2
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 110.4910(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   20.3760(10)
_cell_length_b                   13.0504(8)
_cell_length_c                   15.8870(9)
_cell_measurement_temperature    120
_cell_volume                     3957.4(4)
_diffrn_ambient_temperature      120
_exptl_crystal_density_diffrn    1.425
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 55 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2010724
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,1/2-z
-x,-y,-z
+x,1/2-y,1/2+z
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
Cl1 .0193(3) .0198(2) .0263(3) -.0036(2) .0063(2) -.0038(2)
Cl2 .0178(3) .0205(2) .0205(2) -.0006(2) .0044(2) -.0034(2)
Cl3 .0240(3) .0208(2) .0213(2) -.0048(2) .0079(2) .0004(2)
Cl4 .0310(3) .0204(3) .0229(3) .0062(2) .0097(2) -.0013(2)
O1 .0220(10) .0140(10) .0230(10) .0010(10) .0080(10) -.0020(10)
O2 .0180(10) .0270(10) .0490(10) -.0030(10) .0090(10) -.0060(10)
O3 .0550(10) .0460(10) .0360(10) -.0150(10) .0250(10) -.0170(10)
O4 .0350(10) .0200(10) .0390(10) -.0070(10) .0090(10) .0000(10)
O5 .0250(10) .0290(10) .0370(10) .0050(10) .0060(10) .0050(10)
O6 .0350(10) .0220(10) .0320(10) -.0080(10) .0060(10) -.0090(10)
O7 .0360(10) .0360(10) .0480(10) .0170(10) .0020(10) .0010(10)
O8 .0280(10) .0290(10) .0490(10) -.0090(10) .0180(10) -.0050(10)
O9 .0460(10) .0510(10) .0240(10) -.0030(10) .0170(10) -.0030(10)
N1 .0190(10) .0170(10) .0170(10) -.0010(10) .0040(10) -.0030(10)
N2 .0140(10) .0170(10) .0170(10) .0020(10) .0030(10) .0020(10)
N11 .0190(10) .0210(10) .0270(10) -.0050(10) .0030(10) -.0050(10)
N21 .0210(10) .0200(10) .0210(10) .0010(10) .0080(10) -.0020(10)
N31 .0220(10) .0210(10) .0220(10) .0020(10) .0080(10) .0020(10)
N41 .0200(10) .0190(10) .0170(10) -.0020(10) .0070(10) .0000(10)
C12 .0300(10) .0240(10) .0280(10) -.0010(10) .0070(10) .0000(10)
C13 .0340(10) .0250(10) .0310(10) -.0070(10) .0160(10) -.0050(10)
C14 .0240(10) .0310(10) .0320(10) -.0080(10) .0160(10) -.0130(10)
C15 .0190(10) .0300(10) .0250(10) -.0010(10) .0080(10) -.0100(10)
C16 .0190(10) .0250(10) .0220(10) .0010(10) .0070(10) -.0070(10)
C17 .0220(10) .0240(10) .0220(10) .0000(10) .0000(10) -.0060(10)
C22 .0210(10) .0280(10) .0240(10) .0030(10) .0110(10) -.0010(10)
C23 .0240(10) .0310(10) .0280(10) -.0030(10) .0130(10) -.0010(10)
C24 .0310(10) .0250(10) .0300(10) -.0060(10) .0160(10) -.0010(10)
C25 .0290(10) .0210(10) .0220(10) .0030(10) .0140(10) .0040(10)
C26 .0230(10) .0240(10) .0150(10) .0040(10) .0100(10) .0020(10)
C27 .0230(10) .0220(10) .0190(10) .0030(10) .0060(10) .0010(10)
C32 .0350(10) .0180(10) .0270(10) -.0020(10) .0070(10) .0010(10)
C33 .0410(10) .0240(10) .0290(10) .0110(10) .0130(10) .0020(10)
C34 .0330(10) .0330(10) .0380(10) .0160(10) .0200(10) .0130(10)
C35 .0230(10) .0260(10) .0370(10) .0040(10) .0110(10) .0070(10)
C36 .0190(10) .0170(10) .0230(10) .0030(10) .0030(10) .0070(10)
C37 .0180(10) .0210(10) .0260(10) .0010(10) .0010(10) .0010(10)
C42 .0180(10) .0260(10) .0190(10) -.0060(10) .0060(10) .0000(10)
C43 .0190(10) .0310(10) .0210(10) -.0010(10) .0080(10) -.0010(10)
C44 .0250(10) .0260(10) .0280(10) .0000(10) .0130(10) -.0060(10)
C45 .0240(10) .0230(10) .0240(10) -.0050(10) .0090(10) -.0060(10)
C46 .0190(10) .0200(10) .0140(10) -.0040(10) .0060(10) .0010(10)
C47 .0190(10) .0230(10) .0180(10) -.0030(10) .0040(10) .0000(10)
C51 .0180(10) .0150(10) .0150(10) -.0010(10) .0080(10) .0000(10)
C52 .0160(10) .0190(10) .0150(10) .0020(10) .0060(10) .0030(10)
C53 .0160(10) .0190(10) .0170(10) -.0030(10) .0060(10) .0000(10)
C54 .0180(10) .0170(10) .0170(10) .0000(10) .0090(10) .0000(10)
C55 .0160(10) .0160(10) .0160(10) .0020(10) .0070(10) .0000(10)
C56 .0150(10) .0180(10) .0150(10) -.0010(10) .0060(10) -.0010(10)
C57 .0170(10) .0190(10) .0200(10) .0000(10) .0070(10) .0010(10)
C58 .0170(10) .0180(10) .0210(10) .0000(10) .0050(10) -.0020(10)
C59 .0200(10) .0150(10) .0210(10) -.0010(10) .0060(10) -.0020(10)
C60 .0300(10) .0180(10) .0280(10) -.0030(10) .0050(10) .0010(10)
C61 .0260(10) .0200(10) .0290(10) -.0030(10) .0030(10) -.0050(10)
C62 .0290(10) .0230(10) .0350(10) -.0010(10) .0120(10) -.0100(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_type_symbol
Cl1 .53355(3) -.15020(4) .27732(3) .0222(3) Uani 1 Cl
Cl2 -.03101(3) -.21425(4) .36138(3) .0202(3) Uani 1 Cl
Cl3 .22969(3) -.36994(4) .49059(3) .0220(3) Uani 1 Cl
Cl4 .28673(3) -.27507(4) .25560(3) .0247(3) Uani 1 Cl
O1 .21920(10) -.14750(10) .35430(10) .0190(10) Uani 1 O
O2 .60340(10) -.13070(10) .27730(10) .0320(10) Uani 1 O
O3 .52660(10) -.10680(10) .35670(10) .0430(10) Uani 1 O
O4 .52130(10) -.25900(10) .27420(10) .0320(10) Uani 1 O
O5 .48390(10) -.10280(10) .19930(10) .0320(10) Uani 1 O
O6 -.01230(10) -.11930(10) .40980(10) .0310(10) Uani 1 O
O7 .02210(10) -.28990(10) .40140(10) .0430(10) Uani 1 O
O8 -.09650(10) -.24960(10) .36610(10) .0340(10) Uani 1 O
O9 -.03850(10) -.19800(10) .26930(10) .0390(10) Uani 1 O
N1 .12650(10) -.06910(10) .17830(10) .0180(10) Uani 1 N
N2 .35690(10) -.14320(10) .52990(10) .0170(10) Uani 1 N
N11 .11180(10) -.26360(10) .22420(10) .0240(10) Uani 1 N
N21 .27430(10) -.05110(10) .19460(10) .0200(10) Uani 1 N
N31 .37230(10) -.34890(10) .47050(10) .0220(10) Uani 1 N
N41 .22340(10) -.14000(10) .54370(10) .0190(10) Uani 1 N
C12 .11260(10) -.3566(2) .26170(10) .0280(10) Uani 1 C
C13 .05790(10) -.4224(2) .22370(10) .0280(10) Uani 1 C
C14 .00310(10) -.3907(2) .14840(10) .0270(10) Uani 1 C
C15 .00350(10) -.2946(2) .11270(10) .0250(10) Uani 1 C
C16 .05940(10) -.2301(2) .15210(10) .0220(10) Uani 1 C
C17 .06650(10) -.1249(2) .11730(10) .0250(10) Uani 1 C
C22 .34420(10) -.0413(2) .22730(10) .0240(10) Uani 1 C
C23 .37370(10) .0544(2) .24280(10) .0270(10) Uani 1 C
C24 .33040(10) .1389(2) .22590(10) .0270(10) Uani 1 C
C25 .25830(10) .12620(10) .19170(10) .0230(10) Uani 1 C
C26 .22970(10) .02920(10) .17500(10) .0200(10) Uani 1 C
C27 .15290(10) .00780(10) .13080(10) .0220(10) Uani 1 C
C32 .37060(10) -.4286(2) .41710(10) .0280(10) Uani 1 C
C33 .42590(10) -.4490(2) .38980(10) .0310(10) Uani 1 C
C34 .48240(10) -.3829(2) .41640(10) .0330(10) Uani 1 C
C35 .48220(10) -.2995(2) .47030(10) .0290(10) Uani 1 C
C36 .42660(10) -.28300(10) .49870(10) .0210(10) Uani 1 C
C37 .42290(10) -.2004(2) .56250(10) .0230(10) Uani 1 C
C42 .15400(10) -.1306(2) .52460(10) .0210(10) Uani 1 C
C43 .12800(10) -.0434(2) .54940(10) .0230(10) Uani 1 C
C44 .17410(10) .0331(2) .59430(10) .0260(10) Uani 1 C
C45 .24500(10) .0211(2) .61190(10) .0230(10) Uani 1 C
C46 .26980(10) -.06740(10) .58560(10) .0180(10) Uani 1 C
C47 .34580(10) -.08890(10) .60460(10) .0200(10) Uani 1 C
C51 .23050(10) -.04400(10) .36690(10) .0150(10) Uani 1 C
C52 .29480(10) -.00400(10) .42070(10) .0160(10) Uani 1 C
C53 .29960(10) .10160(10) .43710(10) .0170(10) Uani 1 C
C54 .24250(10) .16770(10) .40140(10) .0160(10) Uani 1 C
C55 .18030(10) .12420(10) .34330(10) .0160(10) Uani 1 C
C56 .17370(10) .02040(10) .32420(10) .0160(10) Uani 1 C
C57 .35870(10) -.07110(10) .45860(10) .0190(10) Uani 1 C
C58 .10930(10) -.02300(10) .25360(10) .0190(10) Uani 1 C
C59 .24570(10) .28290(10) .42140(10) .0190(10) Uani 1 C
C60 .23680(10) .3437(2) .33500(10) .0270(10) Uani 1 C
C61 .31500(10) .3140(2) .49320(10) .0270(10) Uani 1 C
C62 .18540(10) .3121(2) .45400(10) .0290(10) Uani 1 C
O10 .9244(7) .0260(10) .0858(8) .043(5) Uiso .132(5) O
HO1 .2490(10) -.178(2) .341(2) .043(8) Uiso 1 H
HN11 .1506 -.2193 .2506 .029 Uiso 1 H
HN21 .2551 -.1182 .1846 .025 Uiso 1 H
HN31 .3335 -.3381 .4895 .026 Uiso 1 H
HN41 .2405 -.2014 .5266 .022 Uiso 1 H
H12 .1507 -.3761 .3138 .033 Uiso 1 H
H13 .0576 -.4885 .2486 .034 Uiso 1 H
H14 -.0352 -.4356 .1210 .033 Uiso 1 H
H15 -.0345 -.2729 .0613 .029 Uiso 1 H
H17a .0722 -.1316 .0607 .030 Uiso 1 H
H17b .0250 -.0871 .1102 .030 Uiso 1 H
H22 .3732 -.1005 .2397 .028 Uiso 1 H
H23 .4232 .0624 .2648 .032 Uiso 1 H
H24 .3499 .2057 .2378 .033 Uiso 1 H
H25 .2285 .1845 .1796 .027 Uiso 1 H
H27a .1279 .0699 .1284 .026 Uiso 1 H
H27b .1447 -.0161 .0715 .026 Uiso 1 H
H32 .3304 -.4716 .3978 .033 Uiso 1 H
H33 .4255 -.5071 .3536 .037 Uiso 1 H
H34 .5213 -.3946 .3978 .039 Uiso 1 H
H35 .5207 -.2533 .4877 .034 Uiso 1 H
H37a .4275 -.2310 .6185 .028 Uiso 1 H
H37b .4605 -.1540 .5704 .028 Uiso 1 H
H42 .1232 -.1841 .4941 .025 Uiso 1 H
H43 .0790 -.0355 .5359 .028 Uiso 1 H
H44 .1571 .0935 .6130 .031 Uiso 1 H
H45 .2768 .0737 .6420 .028 Uiso 1 H
H47a .3705 -.0258 .6142 .025 Uiso 1 H
H47b .3632 -.1298 .6572 .025 Uiso 1 H
H53 .3433 .1295 .4739 .020 Uiso 1 H
H55 .1411 .1675 .3160 .019 Uiso 1 H
H57a .3636 -.1102 .4107 .022 Uiso 1 H
H57b .3983 -.0279 .4830 .022 Uiso 1 H
H58a .0897 -.0742 .2802 .023 Uiso 1 H
H58b .0761 .0304 .2308 .023 Uiso 1 H
H60a .2388 .4151 .3474 .032 Uiso 1 H
H60b .1927 .3276 .2907 .032 Uiso 1 H
H60c .2732 .3259 .3134 .032 Uiso 1 H
H61a .3170 .3854 .5056 .032 Uiso 1 H
H61b .3522 .2967 .4729 .032 Uiso 1 H
H61c .3203 .2775 .5469 .032 Uiso 1 H
H62a .1875 .3835 .4664 .034 Uiso 1 H
H62b .1898 .2749 .5071 .034 Uiso 1 H
H62c .1419 .2961 .4087 .034 Uiso 1 H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 O2 1.4470(10) no
Cl1 O3 1.434(2) no
Cl1 O4 1.439(2) no
Cl1 O5 1.437(2) no
Cl2 O6 1.4380(10) no
Cl2 O7 1.438(2) no
Cl2 O8 1.439(2) no
Cl2 O9 1.432(2) no
O1 C51 1.373(2) no
N1 C17 1.461(2) no
N1 C27 1.467(3) no
N1 C58 1.487(2) no
N2 C37 1.465(2) no
N2 C47 1.467(2) no
N2 C57 1.483(2) no
N11 C12 1.349(3) no
N11 C16 1.337(3) no
N21 C22 1.341(3) no
N21 C26 1.350(3) no
N31 C32 1.335(3) no
N31 C36 1.348(3) no
N41 C42 1.345(2) no
N41 C46 1.339(2) no
C12 C13 1.370(3) no
C13 C14 1.385(3) no
C14 C15 1.378(3) no
C15 C16 1.378(3) no
C16 C17 1.505(3) no
C22 C23 1.371(3) no
C23 C24 1.380(3) no
C24 C25 1.386(3) no
C25 C26 1.381(3) no
C26 C27 1.500(3) no
C32 C33 1.370(3) no
C33 C34 1.381(3) no
C34 C35 1.386(3) no
C35 C36 1.376(3) no
C36 C37 1.499(3) no
C42 C43 1.370(3) no
C43 C44 1.386(3) no
C44 C45 1.381(3) no
C45 C46 1.382(3) no
C46 C47 1.496(3) no
C51 C52 1.391(3) no
C51 C56 1.399(3) no
C52 C53 1.400(3) no
C52 C57 1.508(3) no
C53 C54 1.399(3) no
C54 C55 1.400(3) no
C54 C59 1.533(3) no
C55 C56 1.384(3) no
C56 C58 1.508(3) no
C59 C61 1.527(3) no
C59 C62 1.539(3) no
C59 C60 1.540(3) no
O1 HO1 .81(2) no
N11 HN11 .950 no
N21 HN21 .950 no
N31 HN31 .950 no
N41 HN41 .950 no
C53 H53 .950 no
C55 H55 .950 no
C57 H57a .950 no
C57 H57b .950 no
C58 H58a .950 no
C58 H58b .950 no
C12 H12 .950 no
C13 H13 .950 no
C14 H14 .950 no
C15 H15 .950 no
C17 H17a .950 no
C17 H17b .950 no
C22 H22 .950 no
C23 H23 .950 no
C24 H24 .950 no
C25 H25 .950 no
C27 H27a .950 no
C27 H27b .950 no
C32 H32 .950 no
C33 H33 .950 no
C34 H34 .950 no
C35 H35 .950 no
C37 H37a .950 no
C37 H37b .950 no
C42 H42 .950 no
C43 H43 .950 no
C44 H44 .950 no
C45 H45 .950 no
C47 H47a .950 no
C47 H47b .950 no
C60 H60a .950 no
C60 H60b .950 no
C60 H60c .950 no
C61 H61a .950 no
C61 H61b .950 no
C61 H61c .950 no
C62 H62a .950 no
C62 H62b .950 no
C62 H62c .950 no