data_2004780
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume    'C52'
_journal_page_first     838
_journal_page_last     840
_publ_section_title
;
(meso-4,8-Diaza-3,9-dimethyl-6,6-trimethyleneundecane-2,10-dione
dioximato-N,N',N'',N''')oxotechnetium(V), [TcO(C~14~H~25~N~4~O~2~)]
;
_chemical_formula_iupac     '[Tc1 O1 (C14 H25 N4 O2)]'
_chemical_formula_sum     'C14 H25 N4 O3 Tc'
_chemical_formula_weight     395.37
_symmetry_cell_setting    'monoclinic'
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'
_symmetry_space_group_name_H-M     'P 21/c'
_cell_length_a     7.428(2)
_cell_length_b     18.238(2)
_cell_length_c     12.4692(14)
_cell_angle_alpha     90
_cell_angle_beta     90.743(16)
_cell_angle_gamma     90
_cell_volume     1689.0(5)
_cell_formula_units_Z     4
_exptl_crystal_density_diffrn     1.555
_cell_measurement_temperature     298(3)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Tc  .50077(8)  .59648(3)  .22510(5) 2.96(3)
O1  .2250(7)  .4917(3)  .1303(4) 4.3(2)
O2  .3796(8)  .4445(3)  .2890(5) 5.6(3)
O3  .3750(7)  .6509(3)  .3006(4) 4.3(2)
N1  .3395(8)  .5473(3)  .1086(5) 3.5(3)
N2  .5122(8)  .4933(4)  .2972(5) 4.3(3)
N3  .5748(8)  .6454(3)  .0969(5) 3.4(3)
N4  .7448(8)  .5933(3)  .2768(5) 3.4(3)
C1  .3367(9)  .5765(4)  .0144(6) 3.4(3)
C2  .6530(11)  .4792(5)  .3552(6) 4.5(4)
C3  .4677(10)  .6365(4)  -.0017(6) 3.5(3)
C4  .7927(10)  .5344(5)  .3554(6) 4.4(4)
C5  .2096(11)  .5487(6)  -.0712(7) 5.2(5)
C6  .6754(13)  .4069(6)  .4134(9) 6.3(5)
C7  .3715(13)  .7070(5)  -.0354(8) 5.3(4)
C10  .8162(15)  .5732(7)  .4687(7) 6.9(6)
C11  .7413(11)  .6850(5)  .0792(7) 4.6(4)
C12  .8977(10)  .6356(5)  .2408(7) 4.4(4)
C13  .8403(10)  .7041(5)  .1821(7) 4.1(4)
C14  .9989(12)  .7578(5)  .1671(9) 5.6(5)
C15  .7507(12)  .7614(5)  .2547(8) 5.0(4)
C16  .9218(14)  .8081(7)  .2519(12) 8.1(7)
H1  .549(9)  .633(4)  -.059(6) 5.3(18)
H2  .895(10)  .519(4)  .336(6) 7(2)
H3  .241(10)  .592(4) -0.133(6) 5.7(18)
H4  .075(8)  .554(3)  -.055(4) 3.0(13)
H5  .239(8)  .501(3)  -.086(4) 3.1(13)
H6  .788(11)  .394(4)  .414(6) 6.4(19)
H7  .647(14)  .407(6)  .478(8) 9(3)
H8  .614(11)  .368(4)  .383(6) 6(2)
H9  .299(12)  .732(5)  .026(7) 8(2)
H10  .450(12)  .745(5)  -.041(7) 7(2)
H11  .313(14)  .707(6)  -.094(8) 10(3)
H12  .923(14)  .571(6)  .478(8) 8(3)
H13  .736(14)  .604(6)  .494(8) 11(3)
H14  .796(10)  .512(5)  .510(6) 6(2)
H15  .723(9)  .730(4)  .042(5) 4.6(16)
H16  .828(11)  .645(5)  .034(7) 8(2)
H17  .972(8)  .651(3)  .303(5) 3.5(14)
H18  .967(14)  .584(6)  .193(8) 11(3)
H19  .647(10)  .791(4)  .223(6) 5.9(19)
H20  .721(10)  .743(4)  .322(6) 5.9(19)
H21 1.108(12)  .735(5)  .178(7) 8(2)
H22 1.003(11)  .786(5)  .096(7) 7(2)
H23  .896(15)  .856(7)  .224(10) 12(4)
H24  .983(15)  .814(6)  .319(9) 12(3)
H25  .287(15)  .474(6)  .199(9) 10(4)