data_2010224
_journal_name_full  'Acta Crystallographica'
_journal_year  1994
_journal_volume  C50
_journal_page_first  1762
_journal_page_last  1764
_publ_section_title
;
3-M\'ethoxycarbonyl-5-\'ethoxycarbonyl-1-(2,2,2-trichloro-1-\'ethoxycarbonyl-
amino\'ethyl)pyrazole, C~13~H~16~Cl~3~N~3~O~6~
;
loop_
_publ_author_name
  'Rodier, N.'
  'Belaissaoui, A.'
  'Morpain, C.'
  'Laude, B.'
_chemical_formula_moiety  'C13 H16 Cl3 N3 O6'
_chemical_formula_sum  'C13 H16 Cl3 N3 O6'
_chemical_formula_weight  416.65
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,1/2+z'
  '-x,-y,-z'
  '-x,y,1/2-z'
  '1/2+x,1/2+y,z'
  '1/2+x,1/2-y,1/2+z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,1/2-z'
_cell_length_a  19.573(6)
_cell_length_b  7.333(2)
_cell_length_c  27.310(6)
_cell_angle_alpha  90.
_cell_angle_beta  103.78(2)
_cell_angle_gamma  90.
_cell_volume  3807(3)
_cell_formula_units_Z  8
_cell_measurement_temperature  273
_exptl_crystal_density_diffrn  1.454
_refine_ls_R_factor_obs  0.041
_refine_ls_wR_factor_obs  0.044
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  N(1) .4546(2) .5688(5) .59970(10)
  .0420(10)
  N(2) .5158(2) .6578(5) .61010(10)
  .0430(10)
  C(3) .5209(2) .7328(6) .56650(10)
  .0420(10)
  C(4) .4626(2) .6915(6) .52820(10)
  .0490(10)
  C(5) .4201(2) .5870(6) .54950(10)
  .0420(10)
  C(6) .4354(2) .4586(6) .63910(10)
  .0490(10)
  N(7) .4463(2) .5604(5) .68520(10)
  .0500(10)
  C(8) .3906(2) .5975(7) .7053(2) .0560(10)
  O(9) .3322(2) .5432(6) .68930(10)
  .0870(10)
  O(10) .41200(10)
  .7014(4) .74640(10)
  .0692(9)
  C(11) .3576(2) .7451(9) .7732(2) .0800(10)
  C(12) .3139(3) .9004(8) .7493(2) .104(3)
  C(13) .4761(2) .2766(7) .6462(2) .0570(10)
  Cl(14) .46436(7) .1677(2) .58746(4) .0754(4)
  Cl(15) .43938(8) .1377(2) .68636(5) .0906(5)
  Cl(16) .56625(7) .3047(2) .67379(5) .0790(5)
  C(17) .5801(2) .8470(6) .56240(10)
  .0510(10)
  O(18) .5878(2) .9077(5) .52320(10)
  .0780(10)
  O(19) .6237(2) .8818(5) .60650(10)
  .0730(10)
  C(20) .6802(3) 1.0130(10)
  .6062(2) .104(3)
  C(21) .3498(2) .5092(6) .5281(2) .0570(10)
  O(22) .3147(2) .4276(5) .55110(10)
  .0750(10)
  O(23) .3301(2) .5450(5) .47930(10)
  .0850(10)
  C(24) .2583(3) .4779(9) .4545(2) .136(3)
  C(25) .2418(5) .5370(10)
  .4051(3) .265(3)
  H(4) .455(2) .735(7) .496(2) 5.1
  H(6) .386(2) .435(6) .629(2) 5.1
  H(7) .482(2) .609(6) .695(2) 5.1
  H(11) .383(3) .789(8) .802(2) 8.2
  H'(11) .325(3) .642(7) .779(2) 8.2
  H(12) .285(3) .854(9) .713(2) 10.7
  H'(12) .281(3) .920(9) .771(2) 10.7
  H"(12) .339(3) 1.012(9) .747(2) 10.7
  H(20) .702(3) 1.043(9) .640(2) 10.5
  H'(20) .713(3) .936(9) .597(2) 10.5
  H"(20) .678(3) 1.040(10)
  .582(2) 10.5
  H(24) .216(4) .590(10)
  .462(3) 14.0
  H'(24) .260(4) .350(10)
  .462(3) 14.0
  H(25) .246 .670 .409 25.9
  H'(25) .280 .485 .390 25.9
  H"(25) .198 .499 .387 25.9
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
  N(1) N(2) . . 1.334(4) yes
  N(1) C(5) . . 1.384(4) yes
  N(1) C(6) . . 1.465(5) yes
  N(2) C(3) . . 1.335(5) yes
  C(3) C(4) . . 1.386(5) yes
  C(3) C(17) . . 1.456(6) yes
  C(4) C(5) . . 1.359(6) yes
  C(5) C(21) . . 1.475(6) yes
  C(6) N(7) . . 1.434(5) yes
  C(6) C(13) . . 1.542(6) yes
  N(7) C(8) . . 1.361(6) yes
  C(8) O(9) . . 1.191(5) yes
  C(8) O(10) . . 1.338(5) yes
  O(10) C(11) . . 1.465(6) yes
  C(11) C(12) . . 1.479(8) yes
  C(13) Cl(14) . . 1.758(4) yes
  C(13) Cl(15) . . 1.769(5) yes
  C(13) Cl(16) . . 1.759(4) yes
  C(17) O(18) . . 1.200(5) yes
  C(17) O(19) . . 1.324(4) yes
  O(19) C(20) . . 1.468(7) yes
  C(21) O(22) . . 1.195(6) yes
  C(21) O(23) . . 1.324(5) yes
  O(23) C(24) . . 1.489(7) yes
  C(24) C(25) . . 1.380(10)
  yes