#------------------------------------------------------------------------------
#$Date: 2017-03-05 23:29:43 +0200 (Sun, 05 Mar 2017) $
#$Revision: 193983 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/14/8101472.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_8101472
loop_
_publ_author_name
'Ullmann, Astrid'
'Zahn, Gernot'
'Schnaubelt, Jürgen'
'Reissig, Hans-Ulrich'
_publ_section_title
;
Crystal structure of trimethyl 3-methyl-4-oxo-(E)-8-cyclodecene-1,
1,6-tricarboxylate, C17H24O7
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              221
_journal_page_last               223
_journal_volume                  214
_journal_year                    1999
_chemical_formula_iupac          'C17 H24 O7'
_chemical_formula_moiety         'C17 H24 O7'
_chemical_formula_sum            'C17 H24 O7'
_chemical_formula_weight         340.36
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.160(5)
_cell_angle_beta                 99.995(5)
_cell_angle_gamma                97.512(5)
_cell_formula_units_Z            4
_cell_length_a                   7.8574(6)
_cell_length_b                   14.7910(11)
_cell_length_c                   16.8742(15)
_cell_measurement_temperature    298(2)
_cell_volume                     1810.5(3)
_exptl_crystal_density_diffrn    1.249
_refine_diff_density_rms         0.032
_refine_ls_R_factor_obs          0.0494
_refine_ls_wR_factor_obs         0.0948
_cod_depositor_comments
;
 Replacing the '_geom_contact_publ_flag' data name with the
 '_geom_hbond_publ_flag' since all other data items in the
 loop belong to the '_geom_hbond' category.

 Antanas Vaitkus,
 2017-03-05

The following automatic conversions were performed:
data name '_geom_bond_atom_site_label_D' replaced with
'_geom_hbond_atom_site_label_D' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_atom_site_label_H' replaced with
'_geom_hbond_atom_site_label_H' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_bond_atom_site_label_A' replaced with
'_geom_hbond_atom_site_label_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_distance_HA' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_angle_DHA' replaced with '_geom_hbond_angle_DHA' as
specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_contact_site_symmetry_A' replaced with
'_geom_hbond_site_symmetry_A' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_database_code               8101472
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
O1 O 0.6505(2) 0.81502(12) 0.18721(11) 0.0683(5) Uani 1 d . .
O2 O -0.0726(2) 0.76471(12) 0.02533(10) 0.0619(5) Uani 1 d . .
O3 O 0.0139(2) 0.62319(12) -0.01058(10) 0.0683(5) Uani 1 d . .
O4 O 0.1096(2) 0.6400(2) 0.23083(13) 0.0999(7) Uani 1 d . .
O5 O -0.1357(2) 0.64166(13) 0.14495(10) 0.0669(5) Uani 1 d . .
O6 O 0.7238(3) 1.1272(2) 0.0967(2) 0.1089(8) Uani 1 d . .
O7 O 0.9443(2) 1.05736(13) 0.13269(12) 0.0758(5) Uani 1 d . .
C1 C 0.5670(3) 0.8185(2) 0.12096(15) 0.0519(6) Uani 1 d . .
C2 C 0.4082(3) 0.7410(2) 0.06828(14) 0.0515(6) Uani 1 d . .
H2 H 0.3275(3) 0.7705(2) 0.03713(14) 0.059(7) Uiso 1 calc R .
C3 C 0.4736(4) 0.6652(2) 0.0031(2) 0.0713(8) Uani 1 d . .
H3A H 0.3760(4) 0.6149(2) -0.0314(2) 0.085(9) Uiso 1 calc R .
H3B H 0.5589(4) 0.6383(2) 0.0324(2) 0.093(10) Uiso 1 calc R .
H3C H 0.5269(4) 0.6949(2) -0.0324(2) 0.089(10) Uiso 1 calc R .
C4 C 0.3079(3) 0.6966(2) 0.1223(2) 0.0576(6) Uani 1 d . .
H4A H 0.3822(3) 0.7143(2) 0.1789(2) 0.060(7) Uiso 1 calc R .
H4B H 0.2880(3) 0.6269(2) 0.0978(2) 0.063(7) Uiso 1 calc R .
C5 C 0.1290(3) 0.7264(2) 0.13065(14) 0.0505(6) Uani 1 d . .
C6 C 0.0116(3) 0.7092(2) 0.04371(14) 0.0492(6) Uani 1 d . .
C7 C -0.0981(5) 0.5988(3) -0.0947(2) 0.0949(10) Uani 1 d . .
H7A H -0.0896(24) 0.5356(7) -0.1286(5) 0.142(14) Uiso 1 calc R .
H7B H -0.0610(20) 0.6450(10) -0.1210(6) 0.149(17) Uiso 1 calc R .
H7C H -0.2180(7) 0.5998(16) -0.0900(2) 0.181(20) Uiso 1 calc R .
C8 C 0.0368(3) 0.6645(2) 0.1747(2) 0.0590(7) Uani 1 d . .
C9 C -0.2397(4) 0.5916(2) 0.1874(2) 0.0768(8) Uani 1 d . .
H9A H -0.3572(9) 0.5672(15) 0.1531(7) 0.149(15) Uiso 1 calc R .
H9B H -0.2435(25) 0.6354(5) 0.2416(7) 0.135(14) Uiso 1 calc R .
H9C H -0.1877(18) 0.5389(10) 0.1956(13) 0.189(19) Uiso 1 calc R .
C10 C 0.1463(3) 0.8321(2) 0.18768(15) 0.0628(7) Uani 1 d . .
H10A H 0.0289(3) 0.8452(2) 0.18913(15) 0.073(8) Uiso 1 calc R .
H10B H 0.2044(3) 0.8384(2) 0.24521(15) 0.062(7) Uiso 1 calc R .
C11 C 0.2448(3) 0.9067(2) 0.1609(2) 0.0611(7) Uani 1 d . .
H11 H 0.1956(3) 0.9135(2) 0.1092(2) 0.076(9) Uiso 1 calc R .
C12 C 0.3963(3) 0.9640(2) 0.2044(2) 0.0690(8) Uani 1 d . .
H12 H 0.4400(3) 0.9616(2) 0.2584(2) 0.078(9) Uiso 1 calc R .
C13 C 0.5033(3) 1.0324(2) 0.1743(2) 0.0780(8) Uani 1 d . .
H13A H 0.5356(3) 1.0952(2) 0.2180(2) 0.096(9) Uiso 1 calc R .
H13B H 0.4332(3) 1.0392(2) 0.1239(2) 0.098(10) Uiso 1 calc R .
C14 C 0.6709(3) 0.9974(2) 0.1535(2) 0.0585(7) Uani 1 d . .
H14 H 0.7419(3) 0.9931(2) 0.2057(2) 0.059(7) Uiso 1 calc R .
C15 C 0.7776(3) 1.0677(2) 0.1244(2) 0.0655(7) Uani 1 d . .
C16 C 1.0607(5) 1.1202(3) 0.1050(3) 0.1013(11) Uani 1 d . .
H16A H 1.1761(10) 1.1047(13) 0.1124(16) 0.207(21) Uiso 1 calc R .
H16B H 1.0672(26) 1.1861(3) 0.1383(11) 0.149(17) Uiso 1 calc R .
H16C H 1.0158(19) 1.1114(13) 0.0460(5) 0.178(20) Uiso 1 calc R .
C17 C 0.6265(3) 0.8972(2) 0.08634(15) 0.0572(6) Uani 1 d . .
H17A H 0.5340(3) 0.8964(2) 0.03969(15) 0.056(6) Uiso 1 calc R .
H17B H 0.7297(3) 0.8844(2) 0.06391(15) 0.066(7) Uiso 1 calc R .
O8 O -0.5412(2) 0.33562(12) 0.48685(10) 0.0651(5) Uani 1 d . .
O9 O 0.1316(2) 0.26355(12) 0.61351(10) 0.0675(5) Uani 1 d . .
O10 O -0.0479(2) 0.12057(11) 0.55155(10) 0.0640(5) Uani 1 d . .
O11 O -0.1418(3) 0.1604(2) 0.33583(12) 0.1068(8) Uani 1 d . .
O12 O 0.1202(2) 0.17501(13) 0.41518(10) 0.0716(5) Uani 1 d . .
O13A O -0.3797(5) 0.6518(5) 0.7629(3) 0.125(3) Uani 0.583(9) d PG 1
O14A O -0.6527(6) 0.5804(5) 0.6898(5) 0.064(2) Uani 0.583(9) d PG 1
C32A C -0.4782(7) 0.5898(6) 0.7045(3) 0.063(3) Uani 0.583(9) d PG 1
O13B O -0.4620(10) 0.5639(7) 0.7794(3) 0.098(3) Uani 0.417(9) d PG 2
O14B O -0.6160(17) 0.6110(9) 0.6802(7) 0.082(3) Uani 0.417(9) d PG 2
C32B C -0.5046(18) 0.5600(10) 0.7068(3) 0.073(5) Uani 0.417(9) d PG 2
C18 C -0.4607(3) 0.3325(2) 0.5536(2) 0.0534(6) Uani 1 d . .
C19 C -0.3618(3) 0.2514(2) 0.55723(15) 0.0539(6) Uani 1 d . .
H19 H -0.2612(3) 0.2768(2) 0.60617(15) 0.045(6) Uiso 1 calc R .
C20 C -0.4876(4) 0.1728(2) 0.5729(2) 0.0813(9) Uani 1 d . .
H20A H -0.4291(4) 0.1204(2) 0.5756(2) 0.096(10) Uiso 1 calc R .
H20B H -0.5906(4) 0.1498(2) 0.5273(2) 0.110(11) Uiso 1 calc R .
H20C H -0.5213(4) 0.1994(2) 0.6257(2) 0.101(11) Uiso 1 calc R .
C21 C -0.2918(3) 0.2120(2) 0.47717(15) 0.0590(7) Uani 1 d . .
H21A H -0.3507(3) 0.2344(2) 0.43314(15) 0.067(7) Uiso 1 calc R .
H21B H -0.3247(3) 0.1422(2) 0.45753(15) 0.065(7) Uiso 1 calc R .
C22 C -0.0912(3) 0.23956(15) 0.48672(13) 0.0449(5) Uani 1 d . .
C23 C 0.0115(3) 0.2117(2) 0.55850(15) 0.0480(6) Uani 1 d . .
C24 C 0.0469(4) 0.0849(2) 0.6141(2) 0.0809(9) Uani 1 d . .
H24A H -0.0253(12) 0.0285(10) 0.6163(10) 0.142(14) Uiso 1 calc R .
H24B H 0.0751(26) 0.1339(6) 0.6690(3) 0.148(15) Uiso 1 calc R .
H24C H 0.1536(15) 0.0689(15) 0.5984(8) 0.137(14) Uiso 1 calc R .
C25 C -0.0445(3) 0.1862(2) 0.4037(2) 0.0551(6) Uani 1 d . .
C26 C 0.1899(5) 0.1386(3) 0.3401(2) 0.0910(10) Uani 1 d . .
H26A H 0.3052(14) 0.1260(17) 0.3568(2) 0.229(24) Uiso 1 calc R .
H26B H 0.1972(29) 0.1857(7) 0.3115(9) 0.131(15) Uiso 1 calc R .
H26C H 0.1135(18) 0.0800(9) 0.3025(7) 0.151(15) Uiso 1 calc R .
C27 C -0.0258(3) 0.34792(15) 0.50020(14) 0.0500(6) Uani 1 d . .
H27A H 0.1012(3) 0.35951(15) 0.50715(14) 0.057(7) Uiso 1 calc R .
H27B H -0.0758(3) 0.36138(15) 0.44914(14) 0.048(6) Uiso 1 calc R .
C28 C -0.0699(3) 0.4172(2) 0.57450(14) 0.0485(6) Uani 1 d . .
H28 H -0.0207(3) 0.4170(2) 0.62867(14) 0.053(6) Uiso 1 calc R .
C29 C -0.1743(3) 0.4787(2) 0.5680(2) 0.0508(6) Uani 1 d . .
H29 H -0.2143(3) 0.4822(2) 0.5140(2) 0.051(6) Uiso 1 calc R .
C30 C -0.2341(3) 0.5433(2) 0.6396(2) 0.0627(7) Uani 1 d . .
H30A H -0.2148(3) 0.6087(2) 0.6377(2) 0.067(7) Uiso 1 calc R .
H30B H -0.1652(3) 0.5437(2) 0.6934(2) 0.054(6) Uiso 1 calc R .
C31 C -0.4293(3) 0.5097(2) 0.63444(15) 0.0598(7) Uani 1 d . .
H31A H -0.4949(3) 0.5096(2) 0.57942(15) 0.060(7) Uiso 0.583(9) calc PR 1
H31B H -0.4988(3) 0.5125(2) 0.58135(15) 0.060(7) Uiso 0.417(9) calc PR 2
C33 C -0.7088(5) 0.6583(3) 0.7487(2) 0.1125(12) Uani 1 d . .
H33A H -0.8350(5) 0.6485(3) 0.7358(2) 0.195(14) Uiso 0.583(9) calc PR 1
H33B H -0.6608(5) 0.7188(3) 0.7433(2) 0.195(14) Uiso 0.583(9) calc PR 1
H33C H -0.6674(5) 0.6590(3) 0.8059(2) 0.195(14) Uiso 0.583(9) calc PR 1
H33D H -0.7879(5) 0.6942(3) 0.7273(2) 0.195(14) Uiso 0.417(9) calc PR 2
H33E H -0.6230(5) 0.7011(3) 0.7975(2) 0.195(14) Uiso 0.417(9) calc PR 2
H33F H -0.7740(5) 0.6096(3) 0.7647(2) 0.195(14) Uiso 0.417(9) calc PR 2
C34 C -0.4660(3) 0.4064(2) 0.63659(15) 0.0609(7) Uani 1 d . .
H34A H -0.3792(3) 0.4003(2) 0.68218(15) 0.066(7) Uiso 1 calc R .
H34B H -0.5811(3) 0.3934(2) 0.64888(15) 0.090(9) Uiso 1 calc R .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.213(2) . no
O2 C6 1.196(2) . no
O3 C6 1.334(3) . no
O3 C7 1.449(3) . no
O4 C8 1.192(3) . no
O5 C8 1.321(3) . no
O5 C9 1.444(3) . no
O6 C15 1.202(3) . no
O7 C15 1.327(3) . no
O7 C16 1.449(3) . no
C1 C2 1.517(3) . no
C1 C17 1.507(3) . no
C2 C3 1.533(3) . no
C2 C4 1.533(3) . no
C2 H2 0.98 . no
C3 H3A 0.96 . no
C3 H3B 0.96 . no
C3 H3C 0.96 . no
C4 C5 1.545(3) . no
C4 H4A 0.97 . no
C4 H4B 0.97 . no
C5 C6 1.522(3) . no
C5 C8 1.527(3) . no
C5 C10 1.549(3) . no
C7 H7A 0.96 . no
C7 H7B 0.96 . no
C7 H7C 0.96 . no
C9 H9A 0.96 . no
C9 H9B 0.96 . no
C9 H9C 0.96 . no
C10 C11 1.488(3) . no
C10 H10A 0.97 . no
C10 H10B 0.97 . no
C11 C12 1.319(3) . no
C11 H11 0.93 . no
C12 C13 1.488(4) . no
C12 H12 0.93 . no
C13 C14 1.535(3) . no
C13 H13A 0.97 . no
C13 H13B 0.97 . no
C14 C15 1.498(3) . no
C14 C17 1.529(3) . no
C14 H14 0.98 . no
C16 H16A 0.96 . no
C16 H16B 0.96 . no
C16 H16C 0.96 . no
C17 H17A 0.97 . no
C17 H17B 0.97 . no
O8 C18 1.210(2) . no
O9 C23 1.194(2) . no
O10 C23 1.331(3) . no
O10 C24 1.451(3) . no
O11 C25 1.184(3) . no
O12 C25 1.315(3) . no
O12 C26 1.452(3) . no
O13A C32A 1.19 . no
O14A C32A 1.33 . no
O14A C33 1.456(10) . no
C32A C31 1.549(5) . no
O13B C32B 1.19 . no
O14B C32B 1.33 . no
O14B C33 1.519(14) . no
C32B C31 1.491(7) . no
C18 C19 1.521(3) . no
C18 C34 1.512(3) . no
C19 C20 1.540(3) . no
C19 C21 1.531(3) . no
C19 H19 0.98 . no
C20 H20A 0.96 . no
C20 H20B 0.96 . no
C20 H20C 0.96 . no
C21 C22 1.543(3) . no
C21 H21A 0.97 . no
C21 H21B 0.97 . no
C22 C25 1.524(3) . no
C22 C23 1.527(3) . no
C22 C27 1.554(3) . no
C24 H24A 0.96 . no
C24 H24B 0.96 . no
C24 H24C 0.96 . no
C26 H26A 0.96 . no
C26 H26B 0.96 . no
C26 H26C 0.96 . no
C27 C28 1.493(3) . no
C27 H27A 0.97 . no
C27 H27B 0.97 . no
C28 C29 1.318(3) . no
C28 H28 0.93 . no
C29 C30 1.493(3) . no
C29 H29 0.93 . no
C30 C31 1.528(3) . no
C30 H30A 0.97 . no
C30 H30B 0.97 . no
C31 C34 1.530(3) . no
C31 H31A 0.98 . no
C31 H31B 0.98 . no
C33 H33A 0.96 . no
C33 H33B 0.96 . no
C33 H33C 0.96 . no
C33 H33D 0.96 . no
C33 H33E 0.96 . no
C33 H33F 0.96 . no
C34 H34A 0.97 . no
C34 H34B 0.97 . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C7 H7A O4 2.627(4) 172.6(11) 2_565 no
C9 H9B O9 2.396(9) 156.7(18) 2_566 no
C16 H16C O2 2.507(10) 125.3(8) 2_675 no
C17 H17A O6 2.692(3) 173.6(2) 2_675 no
C17 H17B O2 2.522(3) 146.0(2) 1_655 no
C19 H19 O4 2.642(3) 154.5(2) 2_566 no
C34 H34A O4 2.601(3) 164.0(2) 2_566 no
C34 H34B O9 2.620(3) 144.7(2) 1_455 no
