#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009035.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_2009035
loop_
_publ_author_name
'Decr\'eau, Richard'
'Julliard, Michel'
'Giorgi, Michel'
_publ_section_title
;
Bis(epi-globulyloxy)(phthalocyaninato)silicon, a new photosensitizer for
photodynamic therapy of cancers
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1717
_journal_page_last               1719
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C62 H66 N8 O2 Si'
_chemical_formula_weight         983.33
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                107.1210(10)
_cell_angle_beta                 102.7570(10)
_cell_angle_gamma                104.3490(10)
_cell_formula_units_Z            1
_cell_length_a                   9.6080(10)
_cell_length_b                   10.7420(10)
_cell_length_c                   14.4680(10)
_cell_measurement_temperature    298
_cell_volume                     1311.1(4)
_exptl_crystal_density_diffrn    1.24
_exptl_crystal_density_meas      1.25
_[local]_cod_chemical_formula_sum_orig 'C62 H66 N8 O2 Si1 '
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 73 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2009035
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+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
Si1 .0729(3) .0710(4) .0726(4) .0230(3) .0284(3) .0244(3)
O1 .0710(10) .0840(10) .0730(10) .0240(9) .0250(10) .0280(10)
O2 .0710(10) .0860(10) .0760(10) .0280(10) .0250(10) .0280(10)
N1 .0770(10) .0720(10) .070(2) .0210(10) .0250(10) .0250(10)
N2 .082(2) .082(2) .075(2) .0230(10) .0350(10) .0250(10)
N3 .0740(10) .0710(10) .073(2) .0170(10) .0270(10) .0200(10)
N4 .091(2) .071(2) .086(2) .0290(10) .0260(10) .0230(10)
N5 .0730(10) .080(2) .083(2) .0260(10) .0340(10) .0310(10)
N6 .0760(10) .089(2) .078(2) .0290(10) .0270(10) .0330(10)
N7 .077(2) .081(2) .082(2) .0350(10) .0340(10) .0330(10)
N8 .097(2) .075(2) .086(2) .0280(10) .0430(10) .0300(10)
C1 .074(2) .070(2) .084(2) .0180(10) .031(2) .029(2)
C2 .089(3) .085(3) .085(3) .027(2) .027(2) .037(2)
C3 .126(3) .070(3) .109(4) .025(2) .043(3) .038(2)
C4 .129(4) .093(4) .121(4) .021(3) .047(3) .058(3)
C5 .113(3) .100(4) .105(3) .020(3) .053(3) .045(3)
C6 .099(3) .102(4) .089(3) .022(2) .043(2) .039(2)
C7 .076(2) .085(3) .073(2) .018(2) .032(2) .024(2)
C8 .070(2) .080(2) .076(2) .0200(10) .030(2) .022(2)
C9 .075(2) .084(2) .069(2) .025(2) .022(2) .025(2)
C10 .086(2) .087(3) .080(3) .034(2) .030(2) .023(2)
C11 .103(3) .096(3) .086(3) .034(2) .043(2) .024(2)
C12 .137(4) .107(4) .104(3) .043(3) .060(3) .024(3)
C13 .145(4) .094(3) .095(3) .051(3) .048(3) .015(2)
C14 .133(4) .073(3) .105(3) .035(2) .053(3) .019(2)
C15 .087(2) .072(3) .084(3) .029(2) .031(2) .024(2)
C16 .083(2) .070(2) .078(2) .023(2) .026(2) .029(2)
C17 .088(2) .075(2) .073(2) .027(2) .023(2) .022(2)
C18 .084(2) .073(3) .083(3) .019(2) .029(2) .030(2)
C19 .084(3) .098(4) .104(3) .024(2) .030(3) .045(3)
C20 .102(3) .086(3) .116(4) .021(2) .035(3) .043(3)
C21 .096(3) .124(4) .116(4) .020(3) .038(3) .068(3)
C22 .087(2) .093(3) .083(3) .024(2) .032(2) .037(2)
C23 .080(2) .086(3) .092(3) .022(2) .021(2) .044(2)
C24 .081(2) .080(2) .073(2) .024(2) .024(2) .033(2)
C25 .071(2) .076(2) .079(2) .0250(10) .030(2) .0250(10)
C26 .071(2) .093(3) .074(2) .031(2) .026(2) .024(2)
C27 .083(2) .097(3) .086(3) .028(2) .032(2) .034(2)
C28 .104(3) .106(3) .088(3) .048(2) .049(2) .025(2)
C29 .114(3) .082(3) .105(3) .038(2) .043(3) .012(2)
C30 .098(3) .089(3) .104(3) .035(2) .045(2) .028(2)
C31 .088(2) .080(3) .076(2) .029(2) .027(2) .025(2)
C32 .085(2) .079(2) .082(2) .031(2) .035(2) .025(2)
C33 .080(2) .096(2) .081(2) .035(2) .030(2) .026(2)
C34 .111(2) .099(3) .094(2) .049(2) .024(2) .024(2)
C35 .118(3) .077(2) .126(3) .032(2) .019(2) .039(2)
C36 .093(2) .122(3) .126(3) .035(2) .019(2) .069(3)
C37 .093(2) .156(4) .112(3) .032(2) .028(2) .089(3)
C38 .078(2) .154(4) .084(2) .033(2) .025(2) .051(2)
C39 .087(2) .107(2) .077(2) .035(2) .027(2) .028(2)
C40 .138(4) .113(3) .104(3) .043(3) .032(3) .022(2)
C41 .215(6) .122(4) .137(5) .031(4) .024(5) .003(3)
C42 .119(3) .104(3) .104(3) .004(2) .012(2) .040(2)
C43 .073(2) .094(2) .081(2) .0220(10) .0170(10) .0330(10)
C44 .073(2) .166(4) .102(3) .033(2) .024(2) .058(3)
C45 .110(3) .191(5) .142(4) .043(3) .047(3) .111(4)
C46 .102(3) .216(5) .138(4) .032(3) .028(2) .113(4)
C47 .285(8) .154(5) .145(5) .093(5) .090(6) .030(4)
C48 .0620(10) .082(2) .074(2) .0180(10) .0200(10) .0250(10)
C49 .076(2) .090(2) .085(2) .0230(10) .019(2) .033(2)
C50 .104(2) .078(2) .088(2) .024(2) .020(2) .0230(10)
C51 .096(2) .093(2) .075(2) .023(2) .016(2) .0190(10)
C52 .092(2) .125(3) .080(2) .043(2) .023(2) .023(2)
C53 .083(2) .104(2) .078(2) .035(2) .025(2) .029(2)
C54 .075(2) .085(2) .080(2) .0220(10) .0180(10) .0270(10)
C55 .101(2) .099(3) .099(2) .026(2) .024(2) .047(2)
C56 .128(3) .099(3) .125(3) .045(2) .023(2) .036(2)
C57 .102(2) .090(2) .104(3) .046(2) .024(2) .022(2)
C58 .071(2) .085(2) .082(2) .0270(10) .0200(10) .0240(10)
C59 .081(2) .134(3) .076(2) .038(2) .032(2) .031(2)
C60 .131(3) .182(4) .085(2) .070(3) .050(2) .038(2)
C61 .124(3) .155(4) .084(2) .046(3) .037(2) .027(2)
C62 .167(4) .122(4) .124(4) .024(3) .039(3) .062(3)
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
Si1 .28100 .77500 .66200 .0797(3) Uani 1.00
O1 .4299(2) .8082(2) .7663(2) .0840(10) Uani 1.00
O2 .1358(2) .7557(2) .5634(2) .0860(10) Uani 1.00
N1 .1665(3) .6285(3) .6921(2) .0810(10) Uani 1.00
N2 .0847(3) .7544(3) .8254(2) .0880(10) Uani 1.00
N3 .2271(3) .9046(3) .7575(2) .0810(10) Uani 1.00
N4 .3558(3) 1.1175(3) .7438(2) .092(2) Uani 1.00
N5 .3922(3) .9234(3) .6291(2) .0860(10) Uani 1.00
N6 .4782(3) .7958(3) .4978(2) .0890(10) Uani 1.00
N7 .3411(3) .6461(3) .5683(2) .0870(10) Uani 1.00
N8 .2099(3) .4307(3) .5829(2) .094(2) Uani 1.00
C1 .1546(2) .4876(2) .6525(2) .084(2) Uani 1.00
C2 .0639(2) .4106(2) .6980(2) .095(3) Uani 1.00
C3 .0200(4) .2724(2) .6859(3) .112(3) Uani 1.00
C4 -.0671(4) .2293(2) .7442(2) .125(3) Uani 1.00
C5 -.1083(2) .3239(2) .81050(10) .117(3) Uani 1.00
C6 -.0652(3) .4608(2) .8231(2) .106(3) Uani 1.00
C7 .0229(3) .5041(2) .7657(2) .087(2) Uani 1.00
C8 .0919(4) .6392(2) .7650(3) .084(2) Uani 1.00
C9 .1490(5) .8763(3) .8243(3) .085(2) Uani 1.00
C10 .1532(3) 1.0038(2) .8955(2) .093(2) Uani 1.00
C11 .0970(2) 1.0315(2) .97860(10) .105(3) Uani 1.00
C12 .1263(3) 1.1638(2) 1.0356(2) .128(3) Uani 1.00
C13 .2047(5) 1.2735(3) 1.0113(3) .124(3) Uani 1.00
C14 .2566(4) 1.2472(2) .9293(2) .115(3) Uani 1.00
C15 .2319(2) 1.1093(2) .87240(10) .089(2) Uani 1.00
C16 .2749(3) 1.0462(2) .7869(2) .085(2) Uani 1.00
C17 .4090(2) 1.0577(2) .6709(2) .088(2) Uani 1.00
C18 .4961(2) 1.1381(2) .6246(2) .089(2) Uani 1.00
C19 .5448(4) 1.2802(2) .6420(3) .105(3) Uani 1.00
C20 .6268(4) 1.3194(2) .5838(2) .112(3) Uani 1.00
C21 .6623(2) 1.2242(2) .51080(10) .123(3) Uani 1.00
C22 .6138(3) 1.0833(2) .4922(2) .097(2) Uani 1.00
C23 .5296(3) 1.0431(2) .5506(2) .095(2) Uani 1.00
C24 .4637(4) .9081(2) .5573(3) .086(2) Uani 1.00
C25 .4171(5) .6750(3) .5050(3) .083(2) Uani 1.00
C26 .4266(3) .5473(2) .4373(2) .088(2) Uani 1.00
C27 .4890(2) .5235(2) .35860(10) .098(2) Uani 1.00
C28 .4701(3) .3868(2) .3050(2) .108(3) Uani 1.00
C29 .3904(4) .2793(3) .3291(3) .112(3) Uani 1.00
C30 .3256(3) .3035(2) .4073(2) .107(3) Uani 1.00
C31 .3493(2) .4417(2) .46230(10) .090(2) Uani 1.00
C32 .2937(3) .5056(2) .5451(2) .090(2) Uani 1.00
C33 .5755(4) .8019(4) .8057(3) .095(2) Uani 1.00
C34 .5633(5) .6576(4) .8038(3) .113(2) Uani 1.00
C35 .4665(5) .5965(4) .8594(3) .120(2) Uani 1.00
C36 .5458(4) .6416(5) .9711(4) .125(3) Uani 1.00
C37 .4752(4) .6880(5) 1.0532(3) .130(3) Uani 1.00
C38 .5917(4) .7989(5) 1.0384(3) .117(2) Uani 1.00
C39 .5501(4) .8914(4) .9870(3) .100(2) Uani 1.00
C40 .5731(6) 1.0360(5) 1.0597(4) .134(3) Uani 1.00
C41 .6801(8) 1.1311(7) 1.0337(5) .185(5) Uani 1.00
C42 .6743(5) 1.0634(5) .9255(3) .125(2) Uani 1.00
C43 .6461(3) .9108(3) .9155(2) .092(2) Uani 1.00
C44 .6776(4) .8385(5) .7454(3) .126(3) Uani 1.00
C45 .3146(5) .6774(6) 1.0264(4) .158(4) Uani 1.00
C46 .5270(5) .6571(7) 1.1478(4) .166(3) Uani 1.00
C47 .6050(10) 1.0648(7) 1.1685(5) .214(6) Uani 1.00
C48 -.0238(3) .7031(3) .5128(2) .0820(10) Uani 1.00
C49 -.0792(3) .5470(3) .4533(3) .094(2) Uani 1.00
C50 -.0169(4) .4949(4) .3675(3) .102(2) Uani 1.00
C51 -.0901(4) .5155(4) .2683(3) .101(2) Uani 1.00
C52 .0012(4) .5617(4) .2052(3) .111(2) Uani 1.00
C53 -.0592(4) .6586(4) .2681(2) .098(2) Uani 1.00
C54 .0335(3) .7790(3) .3669(3) .090(2) Uani 1.00
C55 .0769(4) .9240(4) .3581(3) .110(2) Uani 1.00
C56 -.0172(5) .9959(4) .4129(4) .131(3) Uani 1.00
C57 -.0248(4) .9396(4) .4985(3) .110(2) Uani 1.00
C58 -.0544(3) .7845(3) .4436(2) .089(2) Uani 1.00
C59 -.1124(4) .7257(4) .5900(3) .107(2) Uani 1.00
C60 .1674(5) .5833(6) .2350(3) .145(3) Uani 1.00
C61 -.0787(5) .5015(5) .0898(3) .136(3) Uani 1.00
C62 .0571(6) .9231(5) .2536(4) .153(3) Uani 1.00
H3 .050(3) .205(3) .642(2) .076(7) Uiso 1.00
H4 -.100(3) .133(3) .735(2) .095(7) Uiso 1.00
H5 -.169(3) .294(3) .848(2) .093(7) Uiso 1.00
H6 -.094(3) .529(3) .870(2) .088(7) Uiso 1.00
H11 .047(3) .961(3) .997(2) .084(7) Uiso 1.00
H12 .084(3) 1.179(3) 1.091(2) .083(7) Uiso 1.00
H13 .209(3) 1.361(3) 1.050(2) .084(7) Uiso 1.00
H14 .303(3) 1.319(3) .912(2) .096(7) Uiso 1.00
H19 .519(3) 1.347(3) .697(2) .077(7) Uiso 1.00
H20 .662(3) 1.415(3) .594(2) .095(7) Uiso 1.00
H21 .706(3) 1.254(3) .464(2) .079(7) Uiso 1.00
H22 .641(3) 1.020(3) .445(2) .068(7) Uiso 1.00
H27 .544(3) .597(3) .343(2) .089(7) Uiso 1.00
H28 .517(3) .365(3) .252(2) .089(6) Uiso 1.00
H29 .375(3) .176(3) .292(2) .089(6) Uiso 1.00
H30 .269(3) .234(3) .425(2) .079(7) Uiso 1.00
H34A .67140 .67600 .84150 .05000 Uiso 1.00
H34B .54080 .60260 .73330 .05000 Uiso 1.00
H35A .44000 .49790 .82860 .05000 Uiso 1.00
H35B .37590 .62090 .84700 .05000 Uiso 1.00
H36 .62840 .61850 1.00230 .05000 Uiso 1.00
H38 .68920 .85110 1.08750 .05000 Uiso 1.00
H39 .44330 .85310 .94700 .05000 Uiso 1.00
H40 .47940 1.05750 1.04680 .05000 Uiso 1.00
H41A .77760 1.14980 1.07700 .05000 Uiso 1.00
H41B .65590 1.21560 1.04340 .05000 Uiso 1.00
H42A .76500 1.09540 .91180 .05000 Uiso 1.00
H42B .59050 1.07030 .87740 .05000 Uiso 1.00
H43 .74040 .90480 .94700 .05000 Uiso 1.00
H44A .63310 .77140 .67690 .05000 Uiso 1.00
H44B .77310 .83540 .77590 .05000 Uiso 1.00
H44C .68630 .92930 .74390 .05000 Uiso 1.00
H45A .28820 .69560 .96490 .05000 Uiso 1.00
H45B .29490 .74270 1.07960 .05000 Uiso 1.00
H45C .25380 .58540 1.01510 .05000 Uiso 1.00
H46A .63250 .66790 1.16300 .05000 Uiso 1.00
H46B .47050 .56460 1.13890 .05000 Uiso 1.00
H46C .51160 .72190 1.20340 .05000 Uiso 1.00
H47A .53210 1.00300 1.18570 .05000 Uiso 1.00
H47B .60690 1.15750 1.20240 .05000 Uiso 1.00
H47C .70180 1.05790 1.19360 .05000 Uiso 1.00
H49A -.06250 .50170 .49880 .05000 Uiso 1.00
H49B -.18810 .52020 .42820 .05000 Uiso 1.00
H50A -.03460 .39800 .35350 .05000 Uiso 1.00
H50B .08890 .54410 .39190 .05000 Uiso 1.00
H51 -.19030 .44720 .23380 .05000 Uiso 1.00
H53 -.15570 .67240 .24500 .05000 Uiso 1.00
H54 .12560 .76750 .39530 .05000 Uiso 1.00
H55 .17960 .97210 .39490 .05000 Uiso 1.00
H56A -.12130 .97050 .36840 .05000 Uiso 1.00
H56B .02470 1.09470 .44150 .05000 Uiso 1.00
H57A -.10850 .95080 .52510 .05000 Uiso 1.00
H57B .06630 .97840 .55350 .05000 Uiso 1.00
H58 -.16180 .74760 .40390 .05000 Uiso 1.00
H59A -.09430 .67470 .63290 .05000 Uiso 1.00
H59B -.21990 .69270 .55310 .05000 Uiso 1.00
H59C -.08300 .82220 .63130 .05000 Uiso 1.00
H60A .21060 .62250 .30800 .05000 Uiso 1.00
H60B .21350 .64420 .20590 .05000 Uiso 1.00
H60C .18000 .49540 .20930 .05000 Uiso 1.00
H61A -.18600 .49140 .07690 .05000 Uiso 1.00
H61B -.07020 .41270 .06170 .05000 Uiso 1.00
H61C -.03670 .56150 .05830 .05000 Uiso 1.00
H62A .11920 .87800 .22620 .05000 Uiso 1.00
H62B .08130 1.01570 .25390 .05000 Uiso 1.00
H62C -.04890 .87290 .21180 .05000 Uiso 1.00
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 O1 . . 1.711(3) yes
Si1 O2 . . 1.682(3) yes
Si1 N1 . . 1.906(3) yes
Si1 N3 . . 1.912(3) yes
Si1 N5 . . 1.934(3) yes
Si1 N7 . . 1.930(3) yes
O1 C33 . . 1.416(5) yes
O2 C48 . . 1.427(4) yes
N1 C1 . . 1.416(4) ?
N1 C8 . . 1.394(5) ?
N2 C8 . . 1.317(4) ?
N2 C9 . . 1.308(5) ?
N3 C9 . . 1.404(6) ?
N3 C16 . . 1.375(4) ?
N4 C16 . . 1.334(5) ?
N4 C17 . . 1.337(4) ?
N5 C17 . . 1.342(4) ?
N5 C24 . . 1.359(5) ?
N6 C24 . . 1.319(5) ?
N6 C25 . . 1.330(5) ?
N7 C25 . . 1.348(6) ?
N7 C32 . . 1.375(4) ?
N8 C1 . . 1.306(4) ?
N8 C32 . . 1.314(5) ?
C1 C2 . . 1.446(4) ?
C2 C3 . . 1.384(3) ?
C2 C7 . . 1.382(4) ?
C3 C4 . . 1.406(5) ?
C4 C5 . . 1.379(4) ?
C5 C6 . . 1.369(3) ?
C6 C7 . . 1.402(5) ?
C7 C8 . . 1.442(4) ?
C9 C10 . . 1.436(4) ?
C10 C11 . . 1.408(4) ?
C10 C15 . . 1.371(3) ?
C11 C12 . . 1.337(3) ?
C12 C13 . . 1.414(5) ?
C13 C14 . . 1.368(5) ?
C14 C15 . . 1.396(3) ?
C15 C16 . . 1.425(4) ?
C17 C18 . . 1.458(3) ?
C18 C19 . . 1.407(3) ?
C18 C23 . . 1.401(4) ?
C19 C20 . . 1.358(5) ?
C20 C21 . . 1.405(4) ?
C21 C22 . . 1.391(3) ?
C22 C23 . . 1.378(4) ?
C23 C24 . . 1.473(4) ?
C25 C26 . . 1.470(4) ?
C26 C27 . . 1.388(4) ?
C26 C31 . . 1.382(3) ?
C27 C28 . . 1.388(3) ?
C28 C29 . . 1.399(5) ?
C29 C30 . . 1.397(5) ?
C30 C31 . . 1.395(3) ?
C31 C32 . . 1.475(4) ?
C33 C34 . . 1.517(6) ?
C33 C43 . . 1.545(5) ?
C33 C44 . . 1.506(6) ?
C34 C35 . . 1.511(7) ?
C35 C36 . . 1.496(7) ?
C36 C37 . . 1.515(7) ?
C36 C38 . . 1.572(7) ?
C37 C38 . . 1.520(7) ?
C37 C45 . . 1.472(7) ?
C37 C46 . . 1.510(8) ?
C38 C39 . . 1.484(6) ?
C39 C40 . . 1.527(7) ?
C39 C43 . . 1.555(5) ?
C40 C41 . . 1.456(9) ?
C40 C47 . . 1.456(9) ?
C41 C42 . . 1.501(8) ?
C42 C43 . . 1.551(6) ?
C48 C49 . . 1.530(5) ?
C48 C58 . . 1.538(5) ?
C48 C59 . . 1.547(5) ?
C49 C50 . . 1.516(6) ?
C50 C51 . . 1.556(6) ?
C51 C52 . . 1.502(6) ?
C51 C53 . . 1.493(6) ?
C52 C53 . . 1.492(6) ?
C52 C60 . . 1.497(7) ?
C52 C61 . . 1.532(6) ?
C53 C54 . . 1.513(5) ?
C54 C55 . . 1.561(6) ?
C54 C58 . . 1.532(5) ?
C55 C56 . . 1.531(7) ?
C55 C62 . . 1.478(7) ?
C56 C57 . . 1.537(7) ?
C57 C58 . . 1.541(5) ?