#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/14/2101435.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_2101435
loop_
_publ_author_name
'Govindachari, T. R.'
'Geetha Gopalakrishnan,'
'Rajan, S. S.'
'Kabaleeswaran, V.'
'Lessinger, L.'
_publ_section_title
;
 Molecular and crystal structure of azadirachtin-H
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              145
_journal_page_last               150
_journal_paper_doi               10.1107/S0108768195010056
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C34 H44 O14.5'
_chemical_formula_weight         684.71
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   29.145(3)
_cell_length_b                   29.145(3)
_cell_length_c                   7.6950(10)
_cell_volume                     6536.4(13)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    0.874
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      1.38(2)
_exptl_crystal_F_000             2912
_cod_data_source_file            cr0491.cif
_cod_data_source_block           cr0491a
_cod_database_code               2101435
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .8125(2) .5861(2) 1.0098(9) .0490(10)
O(1) .83210(10) .55800(10) .8735(5) .0460(10)
C(31) .8741(2) .5399(2) .9003(9) .0490(10)
O(31) .89450(10) .5443(2) 1.0328(7) .0740(10)
C(32) .8914(2) .5139(2) .7460(9) .0480(10)
C(33) .9381(2) .4939(3) .7677(13) .079(2)
C(34) .8662(2) .5108(2) .6024(9) .0540(10)
C(35) .8794(3) .4871(3) .4396(11) .078(2)
C(2) .8311(2) .6349(2) .9982(9) .058(2)
C(3) .8180(2) .6634(2) .8380(10) .056(2)
O(3) .84080(10) .6452(2) .6869(7) .0670(10)
C(24) .8816(2) .6628(3) .6445(13) .079(2)
O(24) .8985(2) .6937(2) .7200(13) .134(3)
C(25) .9031(3) .6376(4) .5014(4) .112(4)
C(4) .7658(2) .6610(2) .8079(9) .0480(10)
C(29) .7428(2) .6926(2) .9376(10) .060(2)
O(29) .7618(2) .7132(2) 1.0515(9) .094(2)
O(26) .69790(10) .69480(10) .9159(8) .074(2)
C(26) .6727(3) .7246(3) 1.0331(17) .101(3)
C(5) .7517(2) .6108(2) .8174(7) .0350(10)
C(6) .7064(2) .60800(10) .7325(7) .0350(10)
O(6) .71220(10) .63730(10) .5828(6) .0500(10)
C(28) .7473(2) .6709(2) .6194(10) .056(2)
C(7) .6962(2) .5584(2) .6857(7) .0340(10)
O(7) .73190(10) .53900(10) .5843(5) .0400(10)
C(8) .6939(2) .5300(2) .8594(6) .0330(10)
C(30) .6528(2) .5477(2) .9659(8) .0450(10)
C(9) .7405(2) .5345(2) .9610(7) .0350(10)
C(10) .7598(2) .5840(2) .9832(7) .0370(10)
C(19) .7371(2) .6001(2) 1.1524(8) .0510(10)
O(19) .7235(2) .5592(2) 1.2437(5) .0640(10)
C(11) .7356(2) .5188(2) 1.1505(8) .0500(10)
O(11) .7771(2) .5015(2) 1.2121(6) .0680(10)
C(13) .7120(2) .4424(2) .7361(9) .0500(10)
C(18) .7618(2) .4423(2) .6845(12) .066(2)
O(13) .70380(10) .44430(10) .9245(6) .0540(10)
C(14) .6837(2) .4793(2) .8134(7) .0390(10)
C(15) .6341(2) .4654(2) .7711(8) .0460(10)
C(16) .6356(2) .4134(2) .7558(10) .059(2)
C(17) .6792(2) .4084(2) .6508(9) .055(2)
C(20) .6672(2) .4233(2) .4660(10) .060(2)
O(20) .7066(2) .4244(3) .3572(8) .078(2)
C(21) .6447(2) .4717(2) .4588(8) .053(2)
O(15) .62020(10) .48560(10) .6095(6) .0490(10)
C(22) .6300(3) .3959(3) .3715(12) .079(2)
C(23) .6020(3) .4242(3) .3007(13) .091(3)
O(21) .6111(2) .4696(2) .3237(7) .081(2)
H(1) .8204(2) .5730(2) 1.1233(9) .059(2)
H(33a) .9607(2) .5161(8) .733(7) .119(4)
H(33b) .9409(7) .4670(12) .6964(10) .119(4)
H(33c) .9427(7) .4857(18) .887(2) .119(4)
H(34) .8376(2) .5249(2) .6043(9) .064(2)
H(35a) .8600(12) .4608(10) .423(4) .118(3)
H(35b) .9108(6) .4773(16) .447(3) .118(3)
H(35c) .8760(17) .5077(6) .3433(14) .118(3)
H(2a) .8643(2) .6334(2) 1.0035(9) .070(2)
H(2b) .8209(2) .6514(2) 1.1006(9) .070(2)
H(3) .8272(2) .6954(2) .8556(10) .067(2)
H(25a) .9335(11) .629(2) .534(4) .167(5)
H(25b) .905(2) .6569(10) .40(3) .167(5)
H(25c) .8852(15) .6108(14) .476(7) .167(5)
H(26a) .677(2) .7560(4) .998(6) .152(5)
H(26b) .6842(18) .7208(19) 1.149(2) .152(5)
H(26C) .6407(4) .7169(19) 1.030(8) .152(5)
H(5) .7722(2) .5959(2) .7337(7) .0420(10)
H(6) .6825(2) .62020(10) .8092(7) .0420(10)
H(28a) .7346(2) .7017(2) .6131(10) .067(2)
H(28b) .7720(2) .6685(2) .5354(10) .067(2)
H(7) .6669(2) .5563(2) .6235(7) .0410(10)
H(07) .7324(14) .5514(16) .489(3) .0600(10)
H(30a) .6586(6) .5787(5) 1.002(4) .067(2)
H(30b) .6485(8) .5286(8) 1.066(3) .067(2)
H(30c) .6256(3) .5469(12) .8955(17) .067(2)
H(9) .7637(2) .5154(2) .9035(7) .0420(10)
H(19a) .7586(2) .6178(2) 1.2216(8) .061(2)
H(19b) .7106(2) .6191(2) 1.1275(8) .061(2)
H(11) .7114(2) .4957(2) 1.1609(8) .060(2)
H(011) .7748(11) .4737(6) 1.227(12) .102(2)
H(18a) .7728(6) .4113(2) .681(7) .099(3)
H(18b) .7792(3) .4595(16) .768(4) .099(3)
H(18c) .7651(3) .4562(17) .572(3) .099(3)
H(15) .6134(2) .4747(2) .8650(8) .056(2)
H(16a) .6381(2) .3987(2) .8685(10) .071(2)
H(16b) .6092(2) .4015(2) .6944(10) .071(2)
H(17) .6911(2) .3770(2) .6544(9) .066(2)
H(020) .7293(5) .431(3) .416(2) .118(2)
H(21) .6680(2) .4947(2) .4298(8) .063(2)
H(22) .6280(3) .3641(3) .3664(12) .094(3)
H(23) .5768(3) .4143(3) .2369(13) .110(3)
C(41) .4925(5) .4929(5) .3416(10) .55(5)
C(42) .5095(2) .5106(4) .5119(9) .55(5)
O(41) .5440(3) .5319(4) .532(2) .55(5)
O(42) .4808(4) .5000(9) .6406(8) .55(5)
C(43) .4980(4) .5043(8) .8170(10) .55(5)
C(44) .4672(7) .4745(7) .9279(15) .55(5)
H(41a) .5131(6) .4698(9) .2990(18) .83(7)
H(41b) .4909(10) .5177(6) .2596(13) .83(7)
H(41c) .4625(5) .4799(7) .3566(12) .83(7)
H(43a) .4966(4) .5360(8) .8552(10) .66(5)
H(43b) .5295(4) .4938(8) .8239(10) .66(5)
H(44a) .4489(8) .4936(7) 1.002(2) .83(7)
H(44b) .4856(7) .4544(7) .998(2) .83(7)
H(44c) .4474(8) .4567(8) .8543(15) .83(7)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O(1) C(1) C(2) 110.3(5)
O(1) C(1) C(10) 105.8(4)
C(2) C(1) C(10) 112.3(4)
C(31) O(1) C(1) 117.9(4)
O(31) C(31) O(1) 123.0(5)
O(31) C(31) C(32) 124.5(5)
O(1) C(31) C(32) 112.5(5)
C(34) C(32) C(33) 124.8(6)
C(34) C(32) C(31) 120.5(5)
C(33) C(32) C(31) 114.7(6)
C(32) C(34) C(35) 126.3(5)
C(1) C(2) C(3) 117.6(5)
O(3) C(3) C(2) 109.4(4)
O(3) C(3) C(4) 108.5(5)
C(2) C(3) C(4) 110.0(5)
C(24) O(3) C(3) 117.8(6)
O(24) C(24) O(3) 123.1(9)
O(24) C(24) C(25) 125.1(7)
O(3) C(24) C(25) 111.7(8)
C(29) C(4) C(5) 115.7(5)
C(29) C(4) C(3) 108.1(5)
C(5) C(4) C(3) 107.7(4)
C(29) C(4) C(28) 110.1(5)
C(5) C(4) C(28) 97.4(4)
C(3) C(4) C(28) 117.9(5)
O(29) C(29) O(26) 121.8(6)
O(29) C(29) C(4) 125.5(6)
O(26) C(29) C(4) 112.7(5)
C(29) O(26) C(26) 116.8(6)
C(6) C(5) C(10) 118.9(4)
C(6) C(5) C(4) 105.9(4)
C(10) C(5) C(4) 119.6(5)
O(6) C(6) C(5) 102.4(3)
O(6) C(6) C(7) 113.4(4)
C(5) C(6) C(7) 109.4(4)
C(28) O(6) C(6) 109.2(4)
O(6) C(28) C(4) 107.3(4)
O(7) C(7) C(6) 111.4(4)
O(7) C(7) C(8) 106.8(3)
C(6) C(7) C(8) 107.9(4)
C(30) C(8) C(14) 107.0(4)
C(30) C(8) C(9) 112.3(4)
C(14) C(8) C(9) 111.0(4)
C(30) C(8) C(7) 108.0(4)
C(14) C(8) C(7) 108.4(4)
C(9) C(8) C(7) 110.1(3)
C(11) C(9) C(10) 101.8(4)
C(11) C(9) C(8) 111.7(4)
C(10) C(9) C(8) 116.2(4)
C(5) C(10) C(19) 119.4(4)
C(5) C(10) C(1) 104.2(4)
C(19) C(10) C(1) 107.6(4)
C(5) C(10) C(9) 109.2(4)
C(19) C(10) C(9) 102.8(4)
C(1) C(10) C(9) 114.0(4)
O(19) C(19) C(10) 106.2(4)
C(11) O(19) C(19) 111.8(4)
O(11) C(11) O(19) 110.1(5)
O(11) C(11) C(9) 110.6(5)
O(19) C(11) C(9) 104.9(4)
O(13) C(13) C(14) 59.1(4)
O(13) C(13) C(18) 114.6(6)
C(14) C(13) C(18) 130.1(5)
O(13) C(13) C(17) 110.3(5)
C(14) C(13) C(17) 107.2(4)
C(18) C(13) C(17) 119.4(6)
C(14) O(13) C(13) 60.8(3)
O(13) C(14) C(13) 60.2(3)
O(13) C(14) C(15) 108.6(4)
C(13) C(14) C(15) 104.3(4)
O(13) C(14) C(8) 117.3(4)
C(13) C(14) C(8) 132.7(4)
C(15) C(14) C(8) 118.7(4)
O(15) C(15) C(16) 110.5(5)
O(15) C(15) C(14) 109.9(4)
C(16) C(15) C(14) 104.6(4)
C(17) C(16) C(15) 99.3(4)
C(16) C(17) C(13) 103.5(5)
C(16) C(17) C(20) 106.2(5)
C(13) C(17) C(20) 111.1(5)
O(20) C(20) C(17) 111.8(6)
O(20) C(20) C(22) 107.8(6)
C(17) C(20) C(22) 117.2(6)
O(20) C(20) C(21) 107.4(5)
C(17) C(20) C(21) 112.7(5)
C(22) C(20) C(21) 99.0(6)
O(15) C(21) O(21) 105.2(5)
O(15) C(21) C(20) 116.2(5)
O(21) C(21) C(20) 106.0(5)
C(21) O(15) C(15) 116.6(4)
C(23) C(22) C(20) 108.5(6)
C(22) C(23) O(21) 116.5(7)
C(23) O(21) C(21) 105.6(6)
O(41) C(42) O(42) 123.8(7)
O(41) C(42) C(41) 125.0(7)
O(42) C(42) C(41) 111.3(6)
C(42) O(42) C(43) 117.2(7)
O(42) C(43) C(44) 105.8(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C(1) O(1) 1.447(7)
C(1) C(2) 1.526(8)
C(1) C(10) 1.553(7)
O(1) C(31) 1.349(6)
C(31) O(31) 1.187(7)
C(31) C(32) 1.497(9)
C(32) C(34) 1.329(9)
C(32) C(33) 1.489(8)
C(34) C(35) 1.482(10)
C(2) C(3) 1.535(10)
C(3) O(3) 1.442(8)
C(3) C(4) 1.541(7)
O(3) C(24) 1.336(8)
C(24) O(24) 1.179(10)
C(24) C(25) 1.464(13)
C(4) C(29) 1.514(9)
C(4) C(5) 1.523(6)
C(4) C(28) 1.574(10)
C(29) O(29) 1.199(8)
C(29) O(26) 1.321(7)
O(26) C(26) 1.451(9)
C(5) C(6) 1.475(7)
C(5) C(10) 1.513(7)
C(6) O(6) 1.444(6)
C(6) C(7) 1.519(6)
O(6) C(28) 1.445(6)
C(7) O(7) 1.418(6)
C(7) C(8) 1.572(7)
C(8) C(30) 1.541(7)
C(8) C(14) 1.549(6)
C(8) C(9) 1.572(7)
C(9) C(11) 1.534(8)
C(9) C(10) 1.560(7)
C(10) C(19) 1.534(8)
C(19) O(19) 1.441(8)
O(19) C(11) 1.422(7)
C(11) O(11) 1.394(7)
C(13) O(13) 1.470(8)
C(13) C(14) 1.479(7)
C(13) C(18) 1.504(8)
C(13) C(17) 1.526(8)
O(13) C(14) 1.454(6)
C(14) C(15) 1.536(7)
C(15) O(15) 1.435(7)
C(15) C(16) 1.520(7)
C(16) C(17) 1.511(9)
C(17) C(20) 1.527(10)
C(20) O(20) 1.422(8)
C(20) C(22) 1.530(9)
C(20) C(21) 1.557(9)
C(21) O(15) 1.420(7)
C(21) O(21) 1.429(8)
C(22) C(23) 1.280(12)
C(23) O(21) 1.361(9)
C(41) C(42) 1.493(3)
C(42) O(41) 1.192(3)
C(42) O(42) 1.333(3)
O(42) C(43) 1.453(4)
C(43) C(44) 1.512(4)
