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#$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2101096.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101096
loop_
_publ_author_name
'Prout, K.'
'Bannister, C.'
'Burns, K.'
'Chen, M.'
'Warrington, B. H.'
'Vinter, J. G.'
_publ_section_title
;
 Crystal and molecular structures of pyridazinone cardiovascular agents
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              71
_journal_page_last               85
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C17 H35 Cl2 N3 O8'
_chemical_formula_weight         470.31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.162(3)
_cell_length_b                   8.026(3)
_cell_length_c                   39.96(2)
_cell_volume                     2297.0(17)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.325
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_F_000             984
_[local]_cod_data_source_file    ha0118.cif
_[local]_cod_data_source_block   ha0118j
_cod_original_cell_volume        2297.1
_cod_database_code               2101096
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
H(1) -.9293 -1.4440 -.3016 ?
H(2) -1.0401 -1.3119 -.2902 ?
H(3) -.8580 -1.2974 -.2862 ?
H(4) -1.1956 -1.2254 -.3390 ?
H(5) -1.1634 -1.0357 -.3841 ?
H(6) -.5894 -1.0410 -.3711 ?
H(7) -.6260 -1.2337 -.3262 ?
H(8) -1.0749 -.7981 -.4748 ?
H(9) -.5647 -.8422 -.4559 ?
H(10) -.5808 -.6420 -.4492 ?
H(11) -.6079 -.8196 -.3968 ?
H(12) -.8352 -.6459 -.3727 ?
H(13) -.9095 -.5900 -.4096 ?
H(14) -.7015 -.5348 -.3971 ?
H(2t) -.6773 -.8506 -.3107 ?
H(3t) -.5624 -.6067 -.3123 ?
H(4t) -.7169 -.9550 -.2586 ?
H(5t) -.6825 -.6424 -.2348 ?
H(1sa) -.3374 -.1845 -.4895 ?
H(2sa) -.2075 -.1456 -.4568 ?
H(1sb) -.4144 -.5593 -.3833 ?
H(2sb) -.2198 -.6619 -.3779 ?
H(3sb) -.2388 -.4711 -.3642 ?
H(4sb) -.2677 -.6444 -.3246 ?
N(1) -.9770(10) -.9300(10) -.4355(2) .0563
N(2) -.9640(10) -.8180(10) -.4625(2) .0569
C(3) -.811(2) -.7370(10) -.4715(3) .0608
C(4) -.6520(10) -.7510(10) -.4490(2) .0530
C(5) -.7120(10) -.7840(10) -.4122(2) .0533
C(6) -.8560(10) -.9150(10) -.4128(2) .0481
O(7) -.8050(10) -.6540(10) -.4976(2) .0597
C(8) -.8733(8) -1.0307(6) -.38370(10) .0473
C(9) -1.0504(7) -1.0821(6) -.37250(10) .0508
C(10) -1.0679(7) -1.1798(6) -.34490(10) .0531
C(11) -.9139(8) -1.2296(5) -.32800(10) .0346
C(12) -.7404(7) -1.1839(6) -.33780(10) .0419
C(13) -.7178(7) -1.0857(6) -.36520(10) .0459
N(14) -.9350(10) -1.3263(7) -.2972(2) .0385
C(15) -.797(2) -.626(2) -.3971(3) .0854
O(1t) -1.0368(8) -.6602(8) -.3054(2) .0514
C(2t) -.9490(10) -.7764(9) -.2949(2) .0362
O(3t) -1.0220(7) -.9105(7) -.2832(2) .0446
C(4t) -.7380(10) -.7730(10) -.2938(2) .0415
O(5t) -.6779(8) -.6093(7) -.3003(2) .0503
C(6t) -.6620(10) -.8420(10) -.2612(2) .0358
O(7t) -.7304(8) -.7529(8) -.23370(10) .0456
C(8t) -.4460(10) -.8349(9) -.2613(2) .0327
O(9t) -.3676(8) -.7464(7) -.2413(2) .0447
O(10t) -.3695(7) -.9244(6) -.28390(10) .0343
Cl(1sa) -.4840(10) -.2268(7) -.4404(2) .1651
Cl(2sa) -.1910(10) -.4155(7) -.4676(2) .1840
C(3sa) -.302(2) -.221(2) -.4667(4) .1200
C(1sb) -.308(3) -.572(3) -.3683(5) .1611
O(2sb) -.3710(10) -.622(2) -.3392(3) .1075
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(12) C(11) C(10) 121.5(3)
C(11) C(10) C(9) 120.6(2)
C(10) C(9) C(8) 120.8(2)
C(9) C(8) C(13) 117.0(3)
C(8) C(13) C(12) 120.7(2)
C(13) C(12) C(11) 120.0(2)
N(1) C(6) C(5) 124.0(8)
C(6) N(1) N(2) 116.5(8)
N(1) N(2) C(3) 125.1(8)
N(2) C(3) C(4) 116.2(8)
C(3) C(4) C(5) 112.3(8)
C(4) C(5) C(6) 107.5(8)
N(2) C(3) O(7) 121.0(10)
C(4) C(3) O(7) 123.0(10)
N(1) C(6) C(8) 116.3(8)
C(5) C(6) C(8) 119.5(7)
C(6) C(8) C(9) 120.5(5)
C(6) C(8) C(13) 122.4(5)
C(10) C(11) N(14) 119.4(5)
C(12) C(11) N(14) 119.0(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N(14) C(11) 1.461(8)
C(11) C(10) 1.355(4)
C(10) C(9) 1.358(4)
C(9) C(8) 1.408(4)
C(8) C(13) 1.407(4)
C(13) C(12) 1.360(4)
C(12) C(11) 1.354(4)
C(6) C(8) 1.490(10)
C(6) N(1) 1.260(10)
N(1) N(2) 1.410(10)
N(2) C(3) 1.330(10)
C(3) O(7) 1.230(10)
C(3) C(4) 1.460(10)
C(4) C(5) 1.550(10)
C(5) C(6) 1.470(10)
N(2) H(8) .960(6)
C(4) H(9) 1.000(7)
C(4) H(10) 1.000(6)
C(5) C(15) 1.570(10)
C(5) H(11) 1.000(7)
C(9) H(5) 1.000(6)
C(10) H(4) 1.000(6)
C(12) H(7) 1.000(6)
C(13) H(6) 1.000(6)
N(14) H(1) .958(4)
N(14) H(2) .811(5)
N(14) H(3) .749(6)
C(15) H(12) 1.000(9)
C(15) H(13) 1.000(9)
C(15) H(14) 1.000(8)
O(1t) C(2t) 1.195(6)
C(2t) O(3t) 1.290(6)
C(2t) C(4t) 1.521(7)
C(4t) O(5t) 1.405(6)
C(4t) C(6t) 1.517(8)
C(4t) H(2t) 1.000(6)
O(5t) H(3t) .955(4)
C(6t) O(7t) 1.397(6)
C(6t) C(8t) 1.548(7)
C(6t) H(4t) 1.000(5)
O(7t) H(5t) .960(4)
C(8t) O(9t) 1.216(6)
C(8t) O(10t) 1.279(7)
Cl(1sa) C(3sa) 1.680(10)
Cl(2sa) C(3sa) 1.710(10)
C(3sa) H(1sa) 1.000(10)
C(3sa) H(2sa) 1.000(10)
C(1sb) O(2sb) 1.280(10)
C(1sb) H(1sb) 1.000(10)
C(1sb) H(2sb) 1.000(10)
C(1sb) H(3sb) 1.000(10)
O(2sb) H(4sb) .960(7)