#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200660.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_2200660
loop_
_publ_author_name
'Coles, Simon J.'
'Granifo, Juan'
'Hursthouse, Michael B.'
'Osborne, Anthony G.'
_publ_section_title
;
mer-(Bis{2,6-bis[1-(4-tert-butylphenylimino)ethyl]pyridine}zinc(II))
bis[tris(hexafluoroacetylacetonato)zincate(II)] diethyl ether hemisolvate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m535
_journal_page_last               m537
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac
'[Zn (C29 H35 N3)2] [Zn (C5 H F6 O2)3]2, 0.5C4 H10 O'
_chemical_formula_moiety         'C88 H71 F36 N6 O12 Zn3, 0.5C4 H10 O'
_chemical_formula_sum            'C90 H76 F36 N6 O12.5 Zn3'
_chemical_formula_weight         2321.68
_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                 110.969(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.138(2)
_cell_length_b                   19.4444(10)
_cell_length_c                   26.255(2)
_cell_measurement_temperature    150(2)
_cell_volume                     20088(2)
_exptl_crystal_density_diffrn    1.535
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_[local]_cod_chemical_formula_sum_orig 'C90 H76 F36 N6 O12.50 Zn3'
_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               2200660
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
Zn1 .12518(10) .2856(2) .13642(18) .0241(12) Uani d . 1 . . Zn
Zn2 .07644(12) .2932(2) .4155(2) .0328(13) Uani d . 1 . . Zn
Zn3 .25176(12) .5521(2) .4847(2) .0375(14) Uani d . 1 . . Zn
F1 .0963(9) .4385(17) .2887(14) .119(13) Uani d . 1 . . F
F2 .0461(9) .4090(15) .2416(11) .112(13) Uani d . 1 . . F
F3 .0562(9) .5089(14) .2791(12) .109(12) Uani d . 1 . . F
F4 -.0253(8) .4202(18) .3979(18) .133(15) Uani d . 1 . . F
F5 -.0025(9) .5110(15) .4009(19) .158(19) Uani d . 1 . . F
F6 .0105(11) .447(2) .4674(15) .19(2) Uani d . 1 . . F
F7 .1764(8) .3889(15) .5354(14) .110(12) Uani d . 1 . . F
F8 .1603(8) .3615(17) .5954(14) .111(12) Uani d . 1 . . F
F9 .1911(7) .2932(13) .5762(15) .106(13) Uani d . 1 . . F
F10 .0566(7) .1551(13) .5551(12) .078(9) Uani d . 1 . . F
F11 .1072(8) .135(2) .5846(14) .151(17) Uani d . 1 . . F
F12 .0791(10) .0883(16) .515(2) .17(2) Uani d . 1 . . F
F13 .0093(8) .1070(17) .3844(16) .130(14) Uani d . 1 . . F
F14 .0364(6) .0387(12) .3553(11) .061(8) Uani d . 1 . . F
F15 .0047(6) .1144(13) .3049(11) .074(9) Uani d . 1 . . F
F16 .1691(8) .140(2) .4669(15) .149(16) Uani d . 1 . . F
F17 .1678(7) .1675(14) .3876(16) .111(13) Uani d . 1 . . F
F18 .1482(9) .0779(15) .4038(14) .113(12) Uani d . 1 . . F
F19 .2987(6) .4511(14) .6590(10) .073(9) Uani d . 1 . . F
F20 .2466(7) .4522(15) .6468(11) .082(10) Uani d . 1 . . F
F21 .2700(7) .3585(12) .6390(10) .070(8) Uani d . 1 . . F
F22 .2360(6) .3492(12) .3889(10) .063(8) Uani d . 1 . . F
F23 .2110(6) .3033(12) .4378(10) .068(9) Uani d . 1 . . F
F24 .2641(7) .2903(12) .4580(11) .082(10) Uani d . 1 . . F
F25 .2969(8) .7612(13) .5867(13) .096(11) Uani d . 1 . . F
F26 .3332(6) .7011(15) .6464(12) .097(11) Uani d . 1 . . F
F27 .2815(6) .6889(14) .6334(11) .080(9) Uani d . 1 . . F
F28 .3858(6) .5426(13) .5682(10) .065(8) Uani d . 1 . . F
F29 .3696(6) .5873(12) .4881(11) .068(8) Uani d . 1 . . F
F30 .3595(6) .4821(12) .4980(11) .066(8) Uani d . 1 . . F
F31 .1178(6) .5557(17) .3817(13) .107(12) Uani d . 1 . . F
F32 .1409(7) .4935(17) .4519(14) .115(13) Uani d . 1 . . F
F33 .1359(7) .6004(18) .4616(14) .108(12) Uani d . 1 . . F
F34 .1828(10) .594(3) .2750(14) .24(3) Uani d . 1 . . F
F35 .2191(15) .6609(19) .3074(16) .193(14) Uani d U 1 . . F
F36 .2293(13) .566(2) .2990(16) .171(15) Uani d U 1 . . F
O1 .0767(7) .3565(12) .3521(10) .041(8) Uani d . 1 . . O
O2 .0393(6) .3568(13) .4228(12) .047(8) Uani d . 1 . . O
O3 .1159(6) .3371(12) .4781(11) .040(8) Uani d . 1 . . O
O4 .0700(6) .2308(14) .4751(11) .050(9) Uani d . 1 . . O
O5 .1140(6) .2364(12) .4010(10) .035(7) Uani d . 1 . . O
O6 .0448(6) .2170(13) .3638(11) .043(8) Uani d . 1 . . O
O7 .2607(7) .5078(13) .5597(11) .040(8) Uani d . 1 . . O
O8 .2430(6) .4558(12) .4499(11) .040(8) Uani d . 1 . . O
O9 .2691(6) .6410(12) .5297(11) .042(8) Uani d . 1 . . O
O10 .3015(6) .5437(13) .4845(11) .045(8) Uani d . 1 . . O
O11 .2009(6) .5653(13) .4734(11) .045(8) Uani d . 1 . . O
O12 .2395(6) .5909(13) .4081(12) .050(9) Uani d . 1 . . O
N1 .1557(7) .3000(14) .2234(12) .025(8) Uani d . 1 . . N
N2 .0917(7) .2777(14) .1773(11) .023(8) Uani d . 1 . . N
N3 .0763(7) .2737(14) .0733(11) .021(8) Uani d . 1 . . N
N4 .1344(7) .3892(14) .1119(12) .023(8) Uani d . 1 . . N
N5 .1633(7) .2712(14) .1074(11) .022(8) Uani d . 1 . . N
N6 .1366(7) .1693(15) .1432(12) .026(8) Uani d . 1 . . N
C1 .1912(10) .317(2) .2415(16) .029(11) Uani d . 1 . . C
C2 .2146(10) .265(2) .2538(18) .043(13) Uani d . 1 . . C
H2 .2077 .2187 .2516 .051 Uiso calc R 1 . . H
C3 .2486(10) .283(2) .2696(18) .045(13) Uani d . 1 . . C
H3 .2648 .2464 .2777 .054 Uiso calc R 1 . . H
C4 .2602(10) .348(2) .2741(16) .032(11) Uani d . 1 . . C
C5 .2364(11) .397(2) .261(2) .057(16) Uani d . 1 . . C
H5 .2433 .4441 .2631 .068 Uiso calc R 1 . . H
C6 .2019(11) .382(2) .2446(19) .050(14) Uani d . 1 . . C
H6 .1858 .4186 .2355 .06 Uiso calc R 1 . . H
C7 .2978(10) .368(2) .2953(18) .037(12) Uani d . 1 . . C
C8 .3064(10) .394(2) .3538(17) .049(14) Uani d . 1 . . C
H8A .3033 .3572 .3769 .074 Uiso calc R 1 . . H
H8B .2913 .4326 .3536 .074 Uiso calc R 1 . . H
H8C .33 .41 .3681 .074 Uiso calc R 1 . . H
C9 .3044(10) .424(2) .2598(19) .058(15) Uani d . 1 . . C
H9A .2976 .4081 .2221 .087 Uiso calc R 1 . . H
H9B .3286 .4358 .2735 .087 Uiso calc R 1 . . H
H9C .2911 .4652 .2612 .087 Uiso calc R 1 . . H
C10 .3205(9) .3047(19) .2950(18) .046(13) Uani d . 1 . . C
H10A .3441 .3197 .3046 .069 Uiso calc R 1 . . H
H10B .3126 .284 .2586 .069 Uiso calc R 1 . . H
H10C .3191 .2707 .3217 .069 Uiso calc R 1 . . H
C11 .1404(9) .2957(19) .2560(15) .029(10) Uani d . 1 . . C
C12 .1551(10) .309(2) .3163(16) .059(15) Uani d . 1 . . C
H12A .1653 .2671 .3355 .088 Uiso calc R 1 . . H
H12B .1371 .3249 .3289 .088 Uiso calc R 1 . . H
H12C .1726 .3452 .3237 .088 Uiso calc R 1 . . H
C13 .1039(9) .2775(18) .2317(15) .026(10) Uani d . 1 . . C
C14 .0833(10) .261(2) .2608(17) .037(11) Uani d . 1 . . C
H14 .0919 .2606 .2995 .044 Uiso calc R 1 . . H
C15 .0496(11) .246(2) .2315(17) .040(12) Uani d . 1 . . C
H15 .0348 .2334 .2501 .048 Uiso calc R 1 . . H
C16 .0372(10) .2486(19) .1747(18) .034(11) Uani d . 1 . . C
H16 .0138 .2407 .1543 .041 Uiso calc R 1 . . H
C17 .0599(9) .2630(18) .1488(15) .025(10) Uani d . 1 . . C
C18 .0512(9) .2632(17) .0880(15) .024(10) Uani d . 1 . . C
C19 .0154(9) .2476(19) .0520(15) .036(11) Uani d . 1 . . C
H19A .0001 .2828 .0571 .054 Uiso calc R 1 . . H
H19B .0088 .2024 .0615 .054 Uiso calc R 1 . . H
H19C .0137 .2473 .0138 .054 Uiso calc R 1 . . H
C20 .0717(8) .2759(19) .0169(15) .022(10) Uani d . 1 . . C
C21 .0557(9) .3296(19) -.0164(15) .030(11) Uani d . 1 . . C
H21 .0472 .3669 -.0017 .036 Uiso calc R 1 . . H
C22 .0518(10) .330(2) -.0709(16) .038(12) Uani d . 1 . . C
H22 .0401 .3674 -.093 .046 Uiso calc R 1 . . H
C23 .0641(9) .279(2) -.0943(16) .033(11) Uani d . 1 . . C
C24 .0820(12) .227(2) -.0592(17) .056(14) Uani d . 1 . . C
H24 .0915 .1903 -.0733 .067 Uiso calc R 1 . . H
C25 .0862(11) .226(2) -.0049(17) .047(13) Uani d . 1 . . C
H25 .0995 .1913 .018 .056 Uiso calc R 1 . . H
C26 .0586(11) .275(2) -.1552(17) .046(13) Uani d . 1 . . C
C27 .0411(11) .340(2) -.1856(17) .061(15) Uani d . 1 . . C
H27A .0188 .3455 -.1823 .091 Uiso calc R 1 . . H
H27B .0383 .3366 -.2242 .091 Uiso calc R 1 . . H
H27C .0551 .3807 -.1697 .091 Uiso calc R 1 . . H
C28 .0925(10) .267(2) -.1628(17) .059(15) Uani d . 1 . . C
H28A .0886 .2611 -.2016 .089 Uiso calc R 1 . . H
H28B .1045 .2271 -.1424 .089 Uiso calc R 1 . . H
H28C .1063 .3086 -.1494 .089 Uiso calc R 1 . . H
C29 .0357(11) .211(3) -.1803(18) .073(16) Uani d . 1 . . C
H29A .0141 .2156 -.1743 .11 Uiso calc R 1 . . H
H29B .0474 .1695 -.1629 .11 Uiso calc R 1 . . H
H29C .0313 .2095 -.2196 .11 Uiso calc R 1 . . H
C30 .1172(9) .4506(19) .1172(16) .028(10) Uani d . 1 . . C
C31 .1127(9) .466(2) .1650(16) .033(11) Uani d . 1 . . C
H31 .1198 .4345 .1943 .039 Uiso calc R 1 . . H
C32 .0980(9) .5278(19) .1713(17) .033(11) Uani d . 1 . . C
H32 .0969 .539 .2058 .039 Uiso calc R 1 . . H
C33 .0851(9) .5726(19) .1287(16) .026(10) Uani d . 1 . . C
C34 .0880(10) .555(2) .0801(16) .035(11) Uani d . 1 . . C
H34 .0789 .5847 .0498 .042 Uiso calc R 1 . . H
C35 .1034(11) .495(2) .0733(17) .041(12) Uani d . 1 . . C
H35 .1047 .4847 .0388 .049 Uiso calc R 1 . . H
C36 .0711(10) .643(2) .1374(16) .030(10) Uani d . 1 . . C
C37 .0455(10) .670(2) .0840(16) .045(13) Uani d . 1 . . C
H37A .0273 .6362 .0691 .067 Uiso calc R 1 . . H
H37B .057 .6775 .0578 .067 Uiso calc R 1 . . H
H37C .0359 .7134 .0907 .067 Uiso calc R 1 . . H
C38 .1006(11) .694(2) .159(2) .060(15) Uani d . 1 . . C
H38A .1106 .7009 .1305 .091 Uiso calc R 1 . . H
H38B .1179 .675 .1915 .091 Uiso calc R 1 . . H
H38C .0922 .7375 .1671 .091 Uiso calc R 1 . . H
C39 .0535(11) .639(2) .1785(19) .055(14) Uani d . 1 . . C
H39A .0459 .685 .1842 .082 Uiso calc R 1 . . H
H39B .0694 .6211 .2132 .082 Uiso calc R 1 . . H
H39C .0338 .6082 .1648 .082 Uiso calc R 1 . . H
C40 .1605(9) .393(2) .0989(16) .033(11) Uani d . 1 . . C
C41 .1785(10) .458(2) .0937(19) .054(14) Uani d . 1 . . C
H41A .1733 .4685 .055 .08 Uiso calc R 1 . . H
H41B .2031 .4518 .1117 .08 Uiso calc R 1 . . H
H41C .171 .4963 .1109 .08 Uiso calc R 1 . . H
C42 .1758(9) .3257(18) .0902(15) .026(10) Uani d . 1 . . C
C43 .2000(9) .320(2) .0660(17) .037(11) Uani d . 1 . . C
H43 .2083 .3597 .0534 .044 Uiso calc R 1 . . H
C44 .2114(9) .255(2) .0610(17) .039(12) Uani d . 1 . . C
H44 .2272 .249 .0431 .046 Uiso calc R 1 . . H
C45 .2003(10) .198(2) .0814(16) .037(11) Uani d . 1 . . C
H45 .2089 .1534 .0792 .045 Uiso calc R 1 . . H
C46 .1764(9) .2086(19) .1050(15) .025(10) Uani d . 1 . . C
C47 .1622(9) .1531(18) .1301(15) .026(10) Uani d . 1 . . C
C48 .1786(10) .0836(19) .1385(18) .044(12) Uani d . 1 . . C
H48A .2013 .0866 .1666 .066 Uiso calc R 1 . . H
H48B .1804 .0677 .1042 .066 Uiso calc R 1 . . H
H48C .1647 .0511 .1501 .066 Uiso calc R 1 . . H
C49 .1218(10) .1190(18) .1665(16) .025(10) Uani d . 1 . . C
C50 .0941(11) .082(2) .1352(18) .050(14) Uani d . 1 . . C
H50 .0839 .0923 .0974 .06 Uiso calc R 1 . . H
C51 .0808(11) .031(2) .1572(19) .053(14) Uani d . 1 . . C
H51 .062 .0053 .134 .063 Uiso calc R 1 . . H
C52 .0938(10) .015(2) .2124(17) .033(11) Uani d . 1 . . C
C53 .1208(10) .054(2) .2448(17) .040(12) Uani d . 1 . . C
H53 .1298 .0467 .2831 .047 Uiso calc R 1 . . H
C54 .1352(10) .106(2) .2213(17) .036(12) Uani d . 1 . . C
H54 .1544 .1308 .2438 .043 Uiso calc R 1 . . H
C55 .0800(10) -.043(2) .2360(17) .035(11) Uani d . 1 . . C
C56 .0427(13) -.034(3) .226(3) .12(3) Uani d . 1 . . C
H56A .0342 -.0735 .24 .179 Uiso calc R 1 . . H
H56B .0302 -.0295 .1865 .179 Uiso calc R 1 . . H
H56C .0395 .0081 .2442 .179 Uiso calc R 1 . . H
C57 .0841(15) -.110(2) .210(3) .11(3) Uani d . 1 . . C
H57A .0799 -.1484 .2306 .171 Uiso calc R 1 . . H
H57B .1073 -.1128 .2096 .171 Uiso calc R 1 . . H
H57C .0678 -.1113 .1723 .171 Uiso calc R 1 . . H
C58 .0976(13) -.052(3) .298(2) .09(2) Uani d . 1 . . C
H58A .0895 -.0945 .3099 .138 Uiso calc R 1 . . H
H58B .0923 -.0128 .3171 .138 Uiso calc R 1 . . H
H58C .1223 -.055 .3076 .138 Uiso calc R 1 . . H
C59 .0599(12) .411(2) .3358(18) .048(13) Uani d . 1 . . C
C60 .0649(13) .442(2) .286(2) .074(17) Uani d . 1 . . C
C61 .0381(11) .441(2) .3577(18) .046(13) Uani d . 1 . . C
H61 .0289 .4851 .3442 .055 Uiso calc R 1 . . H
C62 .0292(10) .412(2) .3977(19) .041(12) Uani d . 1 . . C
C63 .0045(11) .449(2) .417(2) .066(15) Uani d . 1 . . C
C64 .1355(16) .305(2) .515(2) .11(3) Uani d . 1 . . C
C65 .1672(11) .334(2) .553(2) .056(14) Uani d . 1 . . C
C66 .1240(13) .240(3) .538(2) .10(2) Uani d . 1 . . C
H66 .1392 .2192 .5703 .119 Uiso calc R 1 . . H
C67 .0888(14) .206(3) .510(2) .09(2) Uani d . 1 . . C
C68 .0828(10) .145(2) .5405(19) .048(13) Uani d . 1 . . C
C69 .0334(16) .105(2) .341(3) .16(4) Uani d . 1 . . C
C70 .0523(13) .156(2) .371(2) .071(17) Uani d . 1 . . C
C71 .0878(17) .128(3) .386(2) .09(2) Uani d . 1 . . C
H71 .0916 .0804 .3843 .111 Uiso calc R 1 . . H
C72 .120(2) .183(4) .407(3) .17(4) Uani d . 1 . . C
C73 .1503(13) .144(2) .416(2) .068(16) Uani d . 1 . . C
C74 .2598(9) .444(2) .5679(16) .035(11) Uani d . 1 . . C
C75 .2684(11) .427(2) .6279(17) .045(12) Uani d . 1 . . C
C76 .2537(10) .389(2) .5309(17) .037(12) Uani d . 1 . . C
H76 .2548 .3432 .5441 .044 Uiso calc R 1 . . H
C77 .2460(9) .4003(19) .4747(17) .032(11) Uani d . 1 . . C
C78 .2389(11) .335(2) .4397(17) .047(13) Uani d . 1 . . C
C79 .2983(10) .646(2) .5632(19) .043(12) Uani d . 1 . . C
C80 .3035(11) .700(2) .608(2) .062(15) Uani d . 1 . . C
C81 .3276(10) .612(2) .5629(19) .043(13) Uani d . 1 . . C
H81 .3487 .6204 .5914 .051 Uiso calc R 1 . . H
C82 .3264(10) .565(2) .5220(19) .042(12) Uani d . 1 . . C
C83 .3608(11) .5441(19) .5201(19) .047(13) Uani d . 1 . . C
C84 .1783(11) .563(2) .428(2) .047(13) Uani d . 1 . . C
C85 .1425(12) .551(3) .430(2) .074(17) Uani d . 1 . . C
C86 .1802(11) .573(2) .3763(19) .048(13) Uani d . 1 . . C
H86 .1602 .5687 .3447 .058 Uiso calc R 1 . . H
C87 .2118(12) .5894(19) .3705(18) .044(13) Uani d . 1 . . C
C88 .2098(12) .603(2) .315(2) .060(14) Uani d . 1 . . C
O1S 0 0 .5 .26(3) Uani d SU 1 . . O
C1S .017(3) -.047(5) .482(4) .21(3) Uani d U 1 . . C
C2S .019(3) -.089(5) .448(6) .28(4) Uani d U 1 . . C
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
Zn1 .022(3) .031(3) .020(3) -.001(2) .008(2) -.001(2)
Zn2 .035(3) .032(3) .035(3) .007(2) .017(3) .006(3)
Zn3 .039(3) .030(3) .045(3) -.002(3) .018(3) .001(3)
F1 .16(3) .12(3) .11(3) .03(2) .09(3) .06(2)
F2 .19(4) .09(2) .035(19) .02(2) .02(2) .010(16)
F3 .23(4) .05(2) .08(2) .03(2) .09(3) .035(17)
F4 .08(3) .13(3) .22(5) .01(2) .09(3) -.03(3)
F5 .18(4) .04(2) .34(6) .06(2) .20(4) .07(3)
F6 .19(4) .28(5) .08(3) .18(4) .04(3) -.01(3)
F7 .09(3) .10(3) .13(3) -.031(19) .03(2) .03(2)
F8 .09(3) .13(3) .11(3) .00(2) .03(2) -.04(2)
F9 .06(2) .06(2) .17(3) .016(16) .00(2) -.02(2)
F10 .09(2) .07(2) .12(3) .011(15) .08(2) .022(18)
F11 .09(3) .24(5) .09(3) .00(3) -.02(2) .04(3)
F12 .17(4) .07(3) .32(6) -.05(2) .16(4) -.10(3)
F13 .10(3) .12(3) .16(4) -.02(2) .04(3) -.02(3)
F14 .054(17) .048(17) .08(2) -.009(13) .024(16) -.013(15)
F15 .06(2) .08(2) .06(2) -.010(16) .001(17) -.013(16)
F16 .07(3) .24(5) .11(3) -.03(3) .00(2) -.03(3)
F17 .10(3) .07(2) .22(4) .026(18) .13(3) .03(2)
F18 .15(3) .08(3) .11(3) -.04(2) .06(3) .00(2)
F19 .055(18) .12(2) .030(16) .001(17) -.004(14) -.016(16)
F20 .08(2) .12(3) .06(2) .055(18) .044(17) .020(18)
F21 .11(2) .059(19) .046(18) .006(16) .028(17) .014(14)
F22 .09(2) .060(18) .041(17) -.015(15) .026(16) -.009(14)
F23 .08(2) .063(19) .053(18) -.043(15) .017(16) -.011(14)
F24 .10(2) .047(18) .08(2) .018(16) .004(18) -.026(16)
F25 .13(3) .045(19) .12(3) -.024(17) .06(2) -.031(18)
F26 .046(18) .13(3) .10(3) -.006(17) .010(18) -.06(2)
F27 .06(2) .11(3) .08(2) .001(16) .032(17) -.021(18)
F28 .047(17) .08(2) .060(19) .011(14) .014(15) .004(16)
F29 .056(19) .068(19) .09(2) -.001(14) .038(17) .019(16)
F30 .055(18) .060(19) .09(2) .008(13) .039(17) -.011(16)
F31 .036(18) .18(3) .09(3) -.023(19) .002(17) .03(2)
F32 .07(2) .13(3) .14(3) -.028(19) .04(2) .06(2)
F33 .05(2) .16(3) .12(3) .019(19) .03(2) .01(2)
F34 .09(3) .57(9) .04(3) -.10(4) -.01(2) .06(4)
F35 .429(16) .090(15) .093(15) -.034(6) .134(8) .007(6)
F36 .271(16) .170(16) .105(15) .086(6) .107(8) .010(6)
O1 .06(2) .035(18) .032(18) .012(14) .025(16) .007(14)
O2 .044(19) .041(19) .07(2) .014(14) .032(17) .017(16)
O3 .05(2) .032(17) .037(18) .004(14) .015(16) -.001(14)
O4 .043(19) .07(2) .05(2) .019(15) .028(16) .028(17)
O5 .035(17) .037(18) .035(18) .016(13) .015(15) .008(14)
O6 .032(17) .035(18) .06(2) .010(14) .008(15) .001(16)
O7 .05(2) .038(18) .034(18) -.002(14) .015(15) -.003(14)
O8 .049(19) .028(17) .037(18) -.001(14) .008(15) .011(14)
O9 .036(18) .031(18) .06(2) .001(14) .018(16) -.002(15)
O10 .039(18) .046(19) .05(2) -.003(14) .020(16) -.004(16)
O11 .039(19) .05(2) .05(2) -.001(14) .015(16) .006(16)
O12 .023(17) .05(2) .06(2) .000(14) -.008(16) -.017(17)
N1 .027(19) .02(2) .026(19) -.010(16) .011(16) .001(16)
N2 .016(17) .03(2) .017(17) -.004(14) -.002(15) -.005(15)
N3 .018(17) .03(2) .014(17) -.006(14) .002(15) -.001(15)
N4 .019(18) .03(2) .03(2) .002(15) .012(16) .005(15)
N5 .020(18) .02(2) .018(18) .002(14) .002(15) .000(15)
N6 .03(2) .03(2) .022(19) -.005(15) .009(16) -.001(16)
C1 .03(3) .02(3) .03(3) -.01(2) .00(2) .00(2)
C2 .03(3) .02(3) .07(4) .00(2) .01(3) .01(2)
C3 .03(3) .03(3) .07(3) .00(2) .01(3) .00(3)
C4 .02(3) .03(3) .03(3) .00(2) .00(2) .00(2)
C5 .04(3) .02(3) .10(5) -.01(3) .02(3) -.01(3)
C6 .03(3) .04(3) .07(4) .00(2) .00(3) .00(3)
C7 .02(3) .04(3) .04(3) -.01(2) .00(2) .00(2)
C8 .03(3) .04(3) .06(4) -.01(2) -.01(3) -.01(3)
C9 .04(3) .06(3) .07(4) -.02(2) .01(3) .01(3)
C10 .03(3) .04(3) .07(4) .00(2) .02(3) .00(3)
C11 .02(2) .03(3) .03(2) .00(2) .00(2) .00(2)
C12 .04(3) .10(4) .03(3) .00(3) -.01(2) -.01(3)
C13 .02(2) .03(3) .03(2) .002(19) .01(2) .00(2)
C14 .03(3) .05(3) .02(3) .00(2) .01(2) .00(2)
C15 .04(3) .05(3) .03(3) -.01(2) .02(3) .00(2)
C16 .02(3) .04(3) .04(3) .00(2) .01(2) .00(2)
C17 .03(2) .02(2) .03(2) -.004(18) .01(2) -.003(19)
C18 .03(2) .02(2) .03(2) .003(18) .01(2) .003(19)
C19 .03(3) .04(3) .02(2) -.01(2) .00(2) -.01(2)
C20 .01(2) .03(3) .02(2) -.003(19) -.001(19) .00(2)
C21 .04(3) .03(3) .02(2) .01(2) .00(2) .00(2)
C22 .05(3) .05(3) .03(3) .02(2) .02(2) .02(2)
C23 .03(2) .04(3) .03(2) .00(2) .01(2) .00(2)
C24 .08(4) .06(3) .03(3) .04(3) .02(3) .00(3)
C25 .06(3) .05(3) .03(3) .03(3) .01(3) .01(2)
C26 .05(3) .08(4) .02(3) .02(3) .02(2) -.01(3)
C27 .06(4) .09(4) .03(3) .04(3) .02(3) .02(3)
C28 .06(3) .09(4) .03(3) .03(3) .02(3) .00(3)
C29 .06(4) .11(5) .03(3) .00(3) .01(3) -.02(3)
C30 .03(2) .02(2) .03(3) -.01(2) .01(2) .00(2)
C31 .04(3) .05(3) .02(2) .00(2) .01(2) .01(2)
C32 .04(3) .03(3) .04(3) .01(2) .02(2) -.01(2)
C33 .03(2) .03(3) .03(3) .01(2) .01(2) .00(2)
C34 .05(3) .03(3) .02(3) .01(2) .02(2) .01(2)
C35 .07(3) .04(3) .03(3) .01(3) .03(3) .00(2)
C36 .04(3) .03(3) .03(3) .00(2) .02(2) .00(2)
C37 .05(3) .04(3) .04(3) .02(2) .02(3) .00(2)
C38 .06(3) .03(3) .09(4) .00(2) .02(3) -.02(3)
C39 .07(4) .04(3) .07(4) .02(2) .05(3) .01(3)
C40 .02(2) .03(3) .04(3) .00(2) .00(2) .00(2)
C41 .05(3) .04(3) .09(4) -.01(2) .04(3) .00(3)
C42 .03(2) .01(2) .03(3) -.007(19) .01(2) -.007(19)
C43 .03(3) .03(3) .06(3) -.01(2) .02(2) .00(2)
C44 .03(3) .04(3) .05(3) .00(2) .03(2) -.01(3)
C45 .03(3) .04(3) .04(3) .00(2) .01(2) -.01(2)
C46 .02(2) .03(2) .02(2) .00(2) .00(2) .00(2)
C47 .03(2) .02(2) .03(2) .005(19) .00(2) .00(2)
C48 .05(3) .04(3) .06(3) .02(2) .03(3) .01(2)
C49 .03(3) .02(2) .02(2) .00(2) .01(2) .00(2)
C50 .05(3) .06(4) .02(3) -.02(3) .00(3) .00(3)
C51 .06(3) .05(3) .04(3) -.03(3) .00(3) .00(3)
C52 .02(3) .04(3) .04(3) .01(2) .01(2) .01(2)
C53 .05(3) .04(3) .03(3) .00(2) .01(2) .00(2)
C54 .03(3) .04(3) .03(3) -.01(2) .00(2) .00(2)
C55 .05(3) .03(3) .04(3) .00(2) .02(2) .00(2)
C56 .07(4) .10(5) .21(8) .03(3) .08(5) .08(5)
C57 .19(7) .03(3) .19(7) -.03(4) .15(6) -.01(4)
C58 .12(5) .10(5) .06(4) -.05(4) .03(4) .02(3)
C59 .07(4) .04(3) .03(3) .00(3) .01(3) .00(2)
C60 .11(5) .06(4) .05(3) .02(3) .03(3) .02(3)
C61 .06(3) .03(3) .04(3) .00(3) .02(3) .00(2)
C62 .05(3) .03(3) .06(3) .01(2) .03(3) .01(2)
C63 .05(3) .08(4) .08(4) .02(3) .04(3) .01(3)
C64 .15(6) .03(3) .08(5) -.03(4) -.04(4) .00(3)
C65 .05(3) .05(3) .07(4) -.01(3) .01(3) -.01(3)
C66 .04(4) .13(6) .10(5) .01(4) -.01(4) -.02(4)
C67 .09(5) .12(5) .11(5) .07(4) .08(4) .07(4)
C68 .04(3) .04(3) .07(3) .00(2) .02(3) .01(3)
C69 .14(6) .01(3) .17(7) .03(3) -.15(5) -.03(3)
C70 .04(4) .05(4) .09(4) .00(3) -.01(3) -.01(3)
C71 .14(6) .07(4) .10(5) .00(4) .08(5) .00(4)
C72 .21(8) .17(7) .24(9) .16(7) .22(7) .18(7)
C73 .11(4) .03(3) .10(4) .04(3) .08(4) .02(3)
C74 .02(2) .06(3) .02(2) .00(2) .00(2) .00(2)
C75 .06(3) .04(3) .04(3) .00(2) .02(3) .00(2)
C76 .04(3) .03(3) .04(3) .01(2) .01(2) .02(2)
C77 .02(3) .03(3) .04(3) -.01(2) .01(2) -.01(2)
C78 .06(3) .03(3) .04(3) .01(2) .00(3) .01(2)
C79 .04(3) .04(3) .06(4) -.01(2) .03(3) -.01(2)
C80 .05(3) .06(3) .07(4) -.01(3) .02(3) -.03(3)
C81 .03(3) .04(3) .06(3) -.01(2) .01(3) -.01(3)
C82 .05(3) .02(3) .06(3) .01(2) .03(3) .00(2)
C83 .05(3) .02(3) .08(4) -.01(2) .04(3) .00(2)
C84 .05(3) .03(3) .07(4) -.01(2) .02(3) .01(3)
C85 .05(3) .10(4) .07(4) -.01(3) .02(3) .02(3)
C86 .04(3) .06(3) .04(3) .00(2) .01(3) .00(3)
C87 .08(4) .01(2) .05(3) -.01(2) .03(3) .00(2)
C88 .07(4) .06(4) .05(3) .01(3) .03(3) .02(3)
O1S .10(3) .09(3) .60(3) .030(6) .127(11) .154(6)
C1S .31(3) .16(3) .15(3) -.141(6) .076(13) -.038(6)
C2S .21(4) .22(4) .49(4) .096(6) .207(16) .193(6)
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
Zn1 N5 . 2.03(3) yes
Zn1 N2 . 2.06(3) yes
Zn1 N3 . 2.15(3) yes
Zn1 N4 . 2.19(3) yes
Zn1 N1 . 2.20(3) yes
Zn1 N6 . 2.31(3) yes
Zn2 O2 . 2.06(3) yes
Zn2 O3 . 2.06(3) yes
Zn2 O1 . 2.07(3) yes
Zn2 O5 . 2.07(3) yes
Zn2 O4 . 2.07(3) yes
Zn2 O6 . 2.13(3) yes
Zn3 O12 . 2.03(3) yes
Zn3 O8 . 2.06(3) yes
Zn3 O7 . 2.06(3) yes
Zn3 O11 . 2.07(3) yes
Zn3 O9 . 2.07(3) yes
Zn3 O10 . 2.10(3) yes
F1 C60 . 1.30(6) ?
F2 C60 . 1.32(5) ?
F3 C60 . 1.34(5) ?
F4 C63 . 1.30(5) ?
F5 C63 . 1.27(5) ?
F6 C63 . 1.26(5) ?
F7 C65 . 1.27(5) ?
F8 C65 . 1.35(5) ?
F9 C65 . 1.26(5) ?
F10 C68 . 1.30(5) ?
F11 C68 . 1.26(4) ?
F12 C68 . 1.27(5) ?
F13 C69 . 1.77(9) ?
F14 C69 . 1.33(5) ?
F15 C69 . 1.26(5) ?
F16 C73 . 1.29(6) ?
F17 C73 . 1.30(5) ?
F18 C73 . 1.32(5) ?
F19 C75 . 1.33(4) ?
F20 C75 . 1.29(5) ?
F21 C75 . 1.35(4) ?
F22 C78 . 1.32(5) ?
F23 C78 . 1.31(5) ?
F24 C78 . 1.32(4) ?
F25 C80 . 1.30(5) ?
F26 C80 . 1.29(5) ?
F27 C80 . 1.33(5) ?
F28 C83 . 1.32(5) ?
F29 C83 . 1.33(4) ?
F30 C83 . 1.33(4) ?
F31 C85 . 1.33(5) ?
F32 C85 . 1.27(5) ?
F33 C85 . 1.35(6) ?
F34 C88 . 1.25(5) ?
F35 C88 . 1.23(5) ?
F36 C88 . 1.26(5) ?
O1 C59 . 1.26(5) ?
O2 C62 . 1.25(4) ?
O3 C64 . 1.21(5) ?
O4 C67 . 1.08(5) ?
O5 C72 . 1.08(7) ?
O6 C70 . 1.24(5) ?
O7 C74 . 1.25(4) ?
O8 C77 . 1.24(4) ?
O9 C79 . 1.23(4) ?
O10 C82 . 1.23(5) ?
O11 C84 . 1.24(5) ?
O12 C87 . 1.23(5) ?
N1 C11 . 1.24(4) ?
N1 C1 . 1.44(4) ?
N2 C17 . 1.31(4) ?
N2 C13 . 1.33(4) ?
N3 C18 . 1.27(4) ?
N3 C20 . 1.42(4) ?
N4 C40 . 1.27(4) ?
N4 C30 . 1.43(4) ?
N5 C42 . 1.33(4) ?
N5 C46 . 1.35(4) ?
N6 C47 . 1.28(4) ?
N6 C49 . 1.41(4) ?
C1 C6 . 1.34(5) ?
C1 C2 . 1.36(5) ?
C2 C3 . 1.38(5) ?
C2 H2 . .95 ?
C3 C4 . 1.35(5) ?
C3 H3 . .95 ?
C4 C5 . 1.35(5) ?
C4 C7 . 1.53(5) ?
C5 C6 . 1.39(5) ?
C5 H5 . .95 ?
C6 H6 . .95 ?
C7 C9 . 1.53(6) ?
C7 C8 . 1.54(6) ?
C7 C10 . 1.55(5) ?
C8 H8A . .98 ?
C8 H8B . .98 ?
C8 H8C . .98 ?
C9 H9A . .98 ?
C9 H9B . .98 ?
C9 H9C . .98 ?
C10 H10A . .98 ?
C10 H10B . .98 ?
C10 H10C . .98 ?
C11 C13 . 1.48(5) ?
C11 C12 . 1.50(5) ?
C12 H12A . .98 ?
C12 H12B . .98 ?
C12 H12C . .98 ?
C13 C14 . 1.38(5) ?
C14 C15 . 1.38(5) ?
C14 H14 . .95 ?
C15 C16 . 1.39(5) ?
C15 H15 . .95 ?
C16 C17 . 1.39(5) ?
C16 H16 . .95 ?
C17 C18 . 1.50(5) ?
C18 C19 . 1.50(5) ?
C19 H19A . .98 ?
C19 H19B . .98 ?
C19 H19C . .98 ?
C20 C25 . 1.37(5) ?
C20 C21 . 1.37(5) ?
C21 C22 . 1.38(5) ?
C21 H21 . .95 ?
C22 C23 . 1.37(5) ?
C22 H22 . .95 ?
C23 C24 . 1.40(5) ?
C23 C26 . 1.53(5) ?
C24 C25 . 1.37(6) ?
C24 H24 . .95 ?
C25 H25 . .95 ?
C26 C28 . 1.52(6) ?
C26 C27 . 1.54(6) ?
C26 C29 . 1.57(6) ?
C27 H27A . .98 ?
C27 H27B . .98 ?
C27 H27C . .98 ?
C28 H28A . .98 ?
C28 H28B . .98 ?
C28 H28C . .98 ?
C29 H29A . .98 ?
C29 H29B . .98 ?
C29 H29C . .98 ?
C30 C31 . 1.37(5) ?
C30 C35 . 1.40(5) ?
C31 C32 . 1.38(5) ?
C31 H31 . .95 ?
C32 C33 . 1.37(5) ?
C32 H32 . .95 ?
C33 C34 . 1.37(5) ?
C33 C36 . 1.54(5) ?
C34 C35 . 1.36(5) ?
C34 H34 . .95 ?
C35 H35 . .95 ?
C36 C39 . 1.52(6) ?
C36 C37 . 1.52(5) ?
C36 C38 . 1.53(5) ?
C37 H37A . .98 ?
C37 H37B . .98 ?
C37 H37C . .98 ?
C38 H38A . .98 ?
C38 H38B . .98 ?
C38 H38C . .98 ?
C39 H39A . .98 ?
C39 H39B . .98 ?
C39 H39C . .98 ?
C40 C41 . 1.50(5) ?
C40 C42 . 1.52(5) ?
C41 H41A . .98 ?
C41 H41B . .98 ?
C41 H41C . .98 ?
C42 C43 . 1.38(5) ?
C43 C44 . 1.38(5) ?
C43 H43 . .95 ?
C44 C45 . 1.38(5) ?
C44 H44 . .95 ?
C45 C46 . 1.37(5) ?
C45 H45 . .95 ?
C46 C47 . 1.50(5) ?
C47 C48 . 1.50(5) ?
C48 H48A . .98 ?
C48 H48B . .98 ?
C48 H48C . .98 ?
C49 C50 . 1.37(5) ?
C49 C54 . 1.37(5) ?
C50 C51 . 1.37(6) ?
C50 H50 . .95 ?
C51 C52 . 1.39(6) ?
C51 H51 . .95 ?
C52 C53 . 1.38(5) ?
C52 C55 . 1.51(5) ?
C53 C54 . 1.42(5) ?
C53 H53 . .95 ?
C54 H54 . .95 ?
C55 C57 . 1.50(6) ?
C55 C56 . 1.51(6) ?
C55 C58 . 1.55(6) ?
C56 H56A . .98 ?
C56 H56B . .98 ?
C56 H56C . .98 ?
C57 H57A . .98 ?
C57 H57B . .98 ?
C57 H57C . .98 ?
C58 H58A . .98 ?
C58 H58B . .98 ?
C58 H58C . .98 ?
C59 C61 . 1.38(6) ?
C59 C60 . 1.53(7) ?
C61 C62 . 1.36(6) ?
C61 H61 . .95 ?
C62 C63 . 1.49(6) ?
C64 C65 . 1.47(6) ?
C64 C66 . 1.55(8) ?
C66 C67 . 1.54(7) ?
C66 H66 . .95 ?
C67 C68 . 1.51(6) ?
C69 C70 . 1.34(6) ?
C70 C71 . 1.50(7) ?
C71 C72 . 1.65(10) ?
C71 H71 . .95 ?
C72 C73 . 1.42(6) ?
C74 C76 . 1.41(5) ?
C74 C75 . 1.53(6) ?
C76 C77 . 1.41(6) ?
C76 H76 . .95 ?
C77 C78 . 1.53(5) ?
C79 C81 . 1.41(5) ?
C79 C80 . 1.54(6) ?
C81 C82 . 1.39(6) ?
C81 H81 . .95 ?
C82 C83 . 1.53(6) ?
C84 C86 . 1.40(6) ?
C84 C85 . 1.55(6) ?
C86 C87 . 1.43(6) ?
C86 H86 . .95 ?
C87 C88 . 1.47(6) ?
O1S C1S . 1.35(12) ?
O1S C1S 5_556 1.35(12) ?
C1S C2S . 1.24(16) ?