#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006073.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_2006073
_publ_section_title
;
Epimer B of Tetraphenylarsonium (mercaptoacetylalanylglycylglycine) (^99^Tc)
Oxotechnetate(V) Chloroform Solvate
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              449
_journal_page_last               451
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety
'C24 H20 As1 1+, C9 H11 N3 O6 S1 Tc1 1-, C1 H1 Cl3'
_chemical_formula_sum            'C34 H32 As Cl3 N3 O6 S Tc'
_chemical_formula_weight         890.89
_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(0)
_cell_angle_beta                 93.87(4)
_cell_angle_gamma                90.00(0)
_cell_formula_units_Z            4
_cell_length_a                   9.484(5)
_cell_length_b                   10.949(7)
_cell_length_c                   35.744(20)
_cell_measurement_temperature    293(2)
_cell_volume                     3703.(4)
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      1.5
_refine_ls_R_factor_obs          .0489
_refine_ls_wR_factor_obs         .1317
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_[local]_cod_chemical_formula_sum_orig 'C34 H32 As1 Cl3 N3 O6 S1 Tc1'
_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               2006073
loop_
_symmetry_equiv_pos_as_xyz
X,Y,Z
-X,-Y,-Z
1/2-X,1/2+Y,1/2-Z
1/2+X,1/2-Y,1/2+Z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Tc .0370(3) -.0035(3) .0094(2) .0319(3) -.0016(3) .0357(3)
As .0310(4) -.0034(3) .0024(3) .0464(5) -.0011(4) .0352(4)
O .045(3) .003(3) .020(3) .049(3) -.004(3) .072(4)
N1 .048(4) -.002(3) .004(3) .038(4) .003(3) .036(3)
C1 .054(5) -.003(4) .015(4) .046(5) .001(4) .040(4)
O1 .063(4) .002(3) -.009(3) .070(4) .020(3) .052(3)
C2 .059(5) .000(4) .021(4) .041(5) .010(4) .068(6)
S .052(1) -.0070(8) .0053(9) .035(1) .0024(9) .051(1)
N11 .043(3) -.009(3) .000(3) .032(3) .002(3) .033(3)
C11 .047(4) -.004(4) .007(3) .038(4) -.007(3) .029(4)
O11 .055(3) -.020(3) -.001(3) .048(3) .001(3) .051(3)
C12 .047(4) -.008(4) .002(3) .053(4) -.002(3) .028(4)
C13 .106(8) -.032(6) .009(5) .072(6) -.012(5) .045(6)
N21 .045(3) .002(3) .007(3) .029(3) -.002(3) .039(3)
C21 .051(5) -.001(4) .004(4) .038(4) -.004(4) .041(5)
O21 .068(4) -.010(3) -.002(3) .053(3) .008(3) .036(3)
C22 .058(5) -.006(3) .004(4) .031(4) .005(3) .043(5)
C23 .035(4) -.008(3) -.004(3) .046(5) .002(4) .049(5)
C24 .049(4) -.003(4) -.007(3) .040(4) .000(4) .043(4)
O22 .071(4) -.017(3) -.008(3) .055(4) -.030(4) .100(5)
O23 .052(3) -.006(3) .004(3) .048(3) -.008(3) .055(3)
C51 .035(4) -.010(3) -.006(3) .054(5) .006(4) .040(4)
C52 .046(5) -.006(4) -.005(4) .059(6) .013(5) .070(6)
C53 .076(7) -.014(6) -.024(6) .084(7) .044(7) .086(8)
C54 .100(9) -.041(8) -.030(6) .13(1) .032(7) .048(7)
C55 .109(8) -.031(8) -.010(5) .114(9) .002(6) .028(5)
C56 .061(5) -.016(5) .000(4) .087(7) -.004(5) .045(5)
C61 .029(4) -.002(3) .006(3) .048(4) -.003(4) .040(4)
C62 .045(4) .004(4) .004(3) .058(5) .004(4) .036(4)
C63 .043(4) -.004(4) .004(3) .071(6) .005(4) .038(4)
C64 .055(5) -.006(5) .021(4) .080(7) -.019(5) .052(5)
C65 .091(7) -.014(5) .030(6) .055(6) -.019(5) .070(7)
C66 .072(6) -.029(5) .030(4) .059(6) -.018(5) .058(5)
C71 .043(4) -.007(4) .013(3) .050(5) -.012(4) .032(4)
C72 .044(5) -.007(4) .004(4) .048(5) .002(4) .071(6)
C73 .053(5) -.024(4) .020(5) .060(6) -.020(5) .080(7)
C74 .071(7) .005(5) .042(6) .050(5) -.001(5) .085(7)
C75 .065(6) .001(4) .019(5) .049(5) .003(4) .057(6)
C76 .050(5) .001(4) .012(4) .051(5) -.006(4) .048(5)
C81 .028(3) -.002(3) .003(3) .025(4) -.001(3) .057(5)
C82 .043(4) -.007(3) -.001(3) .045(4) .002(3) .033(4)
C83 .039(5) -.019(4) .014(4) .079(6) -.004(4) .050(6)
C84 .036(5) -.009(4) .000(4) .074(6) -.016(5) .075(7)
C85 .037(4) -.003(4) -.014(4) .052(5) .003(4) .071(6)
C86 .039(4) -.003(4) -.004(3) .039(4) .001(4) .046(4)
C .076(6) .006(5) .008(5) .082(7) .011(5) .062(6)
Cl1A .047(7) .01(1) .004(7) .15(2) -.01(1) .10(2)
Cl2A .22(2) .02(2) .07(1) .10(2) .02(1) .07(1)
Cl3A .12(1) -.03(1) .02(1) .08(1) .04(1) .12(2)
Cl1B .12(1) .01(1) .01(1) .17(2) -.06(2) .11(2)
Cl2B .25(2) .03(2) .06(1) .13(2) .02(1) .08(1)
Cl3B .16(2) .02(1) .00(2) .09(1) .00(1) .21(3)
Cl1C .11(1) -.004(9) .00(1) .10(1) -.01(1) .21(3)
Cl2C .20(2) .03(2) .05(1) .22(3) -.01(1) .08(1)
Cl3C .16(2) -.06(2) -.02(1) .16(2) .05(1) .12(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Tc .32903(6) .16757(5) .12939(2) .0346(2)
As .89820(7) .65149(7) .14259(2) .0375(3)
O .4590(5) .0998(5) .1086(2) .054(2)
N1 .1694(6) .2094(5) .0922(2) .041(2)
C1 .1411(8) .3224(7) .0782(2) .046(3)
O1 .0362(6) .3495(5) .0582(2) .063(2)
C2 .2526(8) .4164(7) .0892(2) .055(3)
S .3580(2) .3740(2) .13117(6) .0456(6)
N11 .1811(6) .0544(5) .1445(2) .036(2)
C11 .0662(7) .0350(6) .1211(2) .038(3)
O11 -.0288(5) -.0389(5) .1264(2) .052(2)
C12 .0605(8) .1142(7) .0862(2) .043(3)
C13 .081(1) .0402(8) .0510(2) .074(4)
N21 .3683(6) .1604(5) .1859(2) .037(2)
C21 .3086(8) .0668(7) .2045(2) .043(3)
O21 .3413(5) .0364(5) .2372(1) .053(2)
C22 .1941(8) .0010(6) .1812(2) .044(3)
C23 .4645(7) .2398(6) .2079(2) .044(3)
C24 .4012(8) .3485(7) .2271(2) .045(3)
O22 .4733(6) .4317(5) .2390(2) .076(3)
O23 .2640(5) .3449(5) .2302(2) .052(2)
C51 .8172(7) .7012(7) .0947(2) .043(3)
C52 .7165(8) .7927(8) .0913(3) .059(3)
C53 .663(1) .824(1) .0555(3) .083(4)
C54 .710(1) .771(1) .0245(3) .094(5)
C55 .810(1) .678(1) .0281(2) .084(5)
C56 .8647(9) .6429(9) .0632(2) .064(3)
C61 .7985(7) .7187(7) .1824(2) .039(2)
C62 .7283(7) .6449(7) .2064(2) .046(3)
C63 .6521(8) .6941(8) .2337(2) .050(3)
C64 .6426(8) .8184(9) .2372(2) .062(3)
C65 .711(1) .8937(8) .2139(3) .071(4)
C66 .7901(9) .8433(8) .1867(2) .062(4)
C71 .8804(7) .4779(7) .1452(2) .041(2)
C72 .7557(8) .4248(7) .1302(2) .054(3)
C73 .7394(9) .2994(8) .1348(3) .063(4)
C74 .840(1) .2297(8) .1532(3) .067(4)
C75 .9630(9) .2832(8) .1688(3) .056(3)
C76 .9834(8) .4075(7) .1643(2) .049(3)
C81 1.0949(7) .6892(6) .1481(2) .037(2)
C82 1.1651(7) .7340(6) .1185(2) .041(3)
C83 1.3104(8) .7485(8) .1225(2) .056(3)
C84 1.3823(8) .7234(8) .1559(3) .062(3)
C85 1.3128(7) .6799(7) .1856(3) .054(3)
C86 1.1689(7) .6643(7) .1817(2) .042(2)
C .7333(9) .2964(7) .0240(2) .073(4)
Cl1A .587(2) .386(3) .0340(9) .099(8)
Cl2A .764(5) .318(3) -.0227(7) .13(1)
Cl3A .692(4) .144(2) .031(1) .107(8)
Cl1B .585(3) .361(3) .042(1) .13(1)
Cl2B .758(7) .358(3) -.0197(9) .15(1)
Cl3B .702(4) .139(1) .018(1) .15(1)
Cl1C .606(3) .413(2) .0231(9) .14(1)
Cl2C .784(5) .275(3) -.0211(7) .16(1)
Cl3C .657(4) .164(2) .040(1) .15(1)
H2A .2072(8) .4942(7) .0933(2) .072
H2B .3140(8) .4266(7) .0688(2) .072
H12 -.0322(8) .1539(7) .0834(2) .055
H13A .011(4) -.023(3) .0486(9) .097
H13B .173(2) .004(4) .0527(7) .097
H13C .072(6) .093(1) .0295(3) .097
H22A .2177(8) -.0849(6) .1794(2) .057
H22B .1051(8) .0077(6) .1929(2) .057
H23A .5340(7) .2703(6) .1915(2) .057
H23B .5146(7) .1904(6) .2270(2) .057
H23 .237(2) .2736(6) .230(2) .067
H52 .6858(8) .8320(8) .1123(3) .077
H53 .593(1) .883(1) .0527(3) .109
H54 .675(1) .796(1) .0008(3) .122
H55 .840(1) .640(1) .0068(2) .110
H56 .9321(9) .5812(9) .0658(2) .084
H62 .7330(7) .5605(7) .2038(2) .060
H63 .6067(8) .6434(8) .2500(2) .066
H64 .5892(8) .8518(9) .2555(2) .080
H65 .704(1) .9780(8) .2164(3) .093
H66 .8381(9) .8943(8) .1710(2) .081
H72 .6858(8) .4715(7) .1176(2) .071
H73 .6569(9) .2622(8) .1250(3) .082
H74 .827(1) .1459(8) .1554(3) .087
H75 1.0308(9) .2362(8) .1822(3) .073
H76 1.0666(8) .4439(7) .1741(2) .064
H82 1.1154(7) .7544(6) .0960(2) .053
H83 1.3591(8) .7754(8) .1023(2) .072
H84 1.4794(8) .7359(8) .1586(3) .080
H85 1.3626(7) .6612(7) .2082(3) .070
H86 1.1210(7) .6366(7) .2019(2) .055
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Tc O 1.657(5)
Tc N1 2.000(6)
Tc S 2.278(2)
Tc N11 1.974(6)
Tc N21 2.031(6)
As C51 1.909(7)
As C61 1.910(7)
As C71 1.911(8)
As C81 1.908(6)
N1 C1 1.35(1)
N1 C12 1.473(9)
C1 O1 1.223(9)
C1 C2 1.51(1)
C2 S 1.806(8)
C2 H2A .970
C2 H2B .970
N11 C11 1.345(9)
N11 C22 1.434(9)
C11 O11 1.235(9)
C11 C12 1.52(1)
C12 C13 1.52(1)
C12 H12 .980
C13 H13A .960
C13 H13B .960
C13 H13C .960
N21 C21 1.365(9)
N21 C23 1.452(9)
C21 O21 1.233(9)
C21 C22 1.51(1)
C22 H22A .970
C22 H22B .970
C23 C24 1.52(1)
C23 H23A .970
C23 H23B .970
C24 O22 1.201(9)
C24 O23 1.314(9)
O23 H23 .820
C51 C52 1.38(1)
C51 C56 1.39(1)
C52 C53 1.39(1)
C52 H52 .930
C53 C54 1.35(2)
C53 H53 .930
C54 C55 1.39(2)
C54 H54 .930
C55 C56 1.38(1)
C55 H55 .930
C56 H56 .930
C61 C62 1.38(1)
C61 C66 1.38(1)
C62 C63 1.37(1)
C62 H62 .930
C63 C64 1.37(1)
C63 H63 .930
C64 C65 1.36(1)
C64 H64 .930
C65 C66 1.38(1)
C65 H65 .930
C66 H66 .930
C71 C72 1.39(1)
C71 C76 1.39(1)
C72 C73 1.39(1)
C72 H72 .930
C73 C74 1.36(1)
C73 H73 .930
C74 C75 1.39(1)
C74 H74 .930
C75 C76 1.39(1)
C75 H75 .930
C76 H76 .930
C81 C82 1.38(1)
C81 C86 1.38(1)
C82 C83 1.38(1)
C82 H82 .930
C83 C84 1.36(1)
C83 H83 .930
C84 C85 1.37(1)
C84 H84 .930
C85 C86 1.37(1)
C85 H85 .930
C86 H86 .930
C Cl1A 1.76(3)
C Cl2A 1.73(3)
C Cl3A 1.74(2)
C Cl1B 1.73(3)
C Cl2B 1.73(3)
C Cl3B 1.76(2)
C Cl1C 1.76(3)
C Cl2C 1.73(3)
C Cl3C 1.73(3)