#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/09/8100975.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_8100975
loop_
_publ_author_name
'Peters, Eva-Maria'
'Peters, Karl'
'Meints, Christine'
'Tochtermann, Werner'
_publ_section_title
;
Crystal structure of (pM*,pM*)-(+-)-bi-(dimethyl-3,6-decanooxepine-
4,5-dicarboxylate), [C₆HO(CH₂)₁₀(COOCH₃)₂]₂
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              305
_journal_page_last               306
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     '[[C6 H O(C H2)10(C O O C H3)2]2'
_chemical_formula_sum            'C40 H54 O10'
_chemical_formula_weight         694.83
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.520(3)
_cell_length_b                   9.611(2)
_cell_length_c                   21.901(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3775.3(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.222
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8100975
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.93795(13) 0.0285(3) 0.07918(12) 0.0481(6) Uani 1 4 e d . . .
C2 C 0.90714(18) 0.1052(4) 0.12035(17) 0.0411(8) Uani 1 4 e d . . .
C3 C 0.94979(18) 0.1540(4) 0.17468(17) 0.0411(8) Uani 1 4 e d . . .
C4 C 1.03091(18) 0.1231(3) 0.19159(16) 0.0386(7) Uani 1 4 e d . . .
C5 C 1.07522(18) 0.1264(3) 0.15109(16) 0.0379(7) Uani 1 4 e d . . .
C6 C 1.04880(19) 0.1592(4) 0.08342(16) 0.0418(8) Uani 1 4 e d . . .
C7 C 0.9825(2) 0.1129(4) 0.05194(17) 0.0467(8) Uani 1 4 e d . . .
H7 H 0.9650 0.1379 0.0098 0.080 Uiso 1 4 e calc R . .
C8 C 0.82553(19) 0.1225(4) 0.09452(17) 0.0418(8) Uani 1 4 e d . . .
C9 C 0.77034(19) 0.0812(4) 0.11975(16) 0.0404(8) Uani 1 4 e d . . .
C10 C 0.69189(18) 0.1158(4) 0.08710(17) 0.0421(8) Uani 1 4 e d . . .
C11 C 0.66248(18) 0.1125(4) 0.02432(17) 0.0419(8) Uani 1 4 e d . . .
C12 C 0.7044(2) 0.0701(4) -0.02210(17) 0.0474(9) Uani 1 4 e d . . .
C13 C 0.7749(2) 0.1050(4) -0.01226(18) 0.0494(9) Uani 1 4 e d . . .
H13 H 0.8023 0.0696 -0.0391 0.080 Uiso 1 4 e calc R . .
O14 O 0.81054(13) 0.1927(3) 0.03660(12) 0.0465(6) Uani 1 4 e d . . .
C15 C 0.9185(2) 0.2394(4) 0.22052(19) 0.0503(9) Uani 1 4 e d . . .
H15A H 0.9152 0.1803 0.2556 0.080 Uiso 1 4 e calc R . .
H15B H 0.8683 0.2682 0.1995 0.080 Uiso 1 4 e calc R . .
C16 C 0.9637(2) 0.3680(5) 0.2464(2) 0.0626(11) Uani 1 4 e d . . .
H16A H 0.9444 0.4062 0.2801 0.080 Uiso 1 4 e calc R . .
H16B H 1.0149 0.3400 0.2646 0.080 Uiso 1 4 e calc R . .
C17 C 0.9636(3) 0.4777(5) 0.2000(3) 0.0788(14) Uani 1 4 e d . . .
H17A H 0.9147 0.5211 0.1885 0.080 Uiso 1 4 e calc R . .
H17B H 0.9730 0.4368 0.1623 0.080 Uiso 1 4 e calc R . .
C18 C 1.0236(4) 0.5905(6) 0.2261(3) 0.103(2) Uani 1 4 e d . . .
H18A H 1.0146 0.6266 0.2649 0.080 Uiso 1 4 e calc R . .
H18B H 1.0719 0.5450 0.2370 0.080 Uiso 1 4 e calc R . .
C19 C 1.0283(5) 0.7047(8) 0.1867(3) 0.117(2) Uani 1 4 e d . . .
H19A H 1.0678 0.7648 0.2098 0.080 Uiso 1 4 e calc R . .
H19B H 0.9822 0.7566 0.1805 0.080 Uiso 1 4 e calc R . .
C20 C 1.0424(4) 0.6798(6) 0.1215(3) 0.0922(18) Uani 1 4 e d . . .
H20A H 1.0044 0.6159 0.0991 0.080 Uiso 1 4 e calc R . .
H20B H 1.0345 0.7675 0.0989 0.080 Uiso 1 4 e calc R . .
C21 C 1.1165(4) 0.6242(6) 0.1175(3) 0.0937(18) Uani 1 4 e d . . .
H21A H 1.1538 0.6582 0.1537 0.080 Uiso 1 4 e calc R . .
H21B H 1.1280 0.6639 0.0803 0.080 Uiso 1 4 e calc R . .
C22 C 1.1257(3) 0.4625(6) 0.1144(3) 0.0852(16) Uani 1 4 e d . . .
H22A H 1.1783 0.4406 0.1216 0.080 Uiso 1 4 e calc R . .
H22B H 1.1079 0.4199 0.1481 0.080 Uiso 1 4 e calc R . .
C23 C 1.0855(3) 0.4024(6) 0.0542(3) 0.0811(15) Uani 1 4 e d . . .
H23A H 1.1024 0.4478 0.0207 0.080 Uiso 1 4 e calc R . .
H23B H 1.0329 0.4230 0.0478 0.080 Uiso 1 4 e calc R . .
C24 C 1.0946(2) 0.2439(5) 0.04817(19) 0.0547(10) Uani 1 4 e d . . .
H24A H 1.0801 0.2187 0.0039 0.080 Uiso 1 4 e calc R . .
H24B H 1.1468 0.2200 0.0641 0.080 Uiso 1 4 e calc R . .
C25 C 0.7847(2) 0.0010(4) 0.18078(19) 0.0552(10) Uani 1 4 e d . . .
H25A H 0.8381 -0.0089 0.1971 0.080 Uiso 1 4 e calc R . .
H25B H 0.7663 0.0554 0.2110 0.080 Uiso 1 4 e calc R . .
C26 C 0.7499(3) -0.1415(5) 0.1765(2) 0.0706(13) Uani 1 4 e d . . .
H26A H 0.7585 -0.1811 0.2185 0.080 Uiso 1 4 e calc R . .
H26B H 0.6964 -0.1334 0.1595 0.080 Uiso 1 4 e calc R . .
C27 C 0.7803(4) -0.2336(6) 0.1370(3) 0.0945(18) Uani 1 4 e d . . .
H27A H 0.8336 -0.2414 0.1549 0.080 Uiso 1 4 e calc R . .
H27B H 0.7731 -0.1907 0.0958 0.080 Uiso 1 4 e calc R . .
C28 C 0.7463(4) -0.3851(6) 0.1277(3) 0.104(2) Uani 1 4 e d . . .
H28A H 0.7638 -0.4377 0.1663 0.080 Uiso 1 4 e calc R . .
H28B H 0.6924 -0.3795 0.1187 0.080 Uiso 1 4 e calc R . .
C29 C 0.7681(4) -0.4589(6) 0.0748(3) 0.102(2) Uani 1 4 e d . . .
H29A H 0.7923 -0.5452 0.0914 0.080 Uiso 1 4 e calc R . .
H29B H 0.8051 -0.4023 0.0620 0.080 Uiso 1 4 e calc R . .
C30 C 0.7076(4) -0.4937(7) 0.0160(3) 0.113(2) Uani 1 4 e d . . .
H30A H 0.7317 -0.5291 -0.0154 0.080 Uiso 1 4 e calc R . .
H30B H 0.6780 -0.5690 0.0265 0.080 Uiso 1 4 e calc R . .
C31 C 0.6561(4) -0.3822(7) -0.0136(3) 0.0987(19) Uani 1 4 e d . . .
H31A H 0.6313 -0.3468 0.0173 0.080 Uiso 1 4 e calc R . .
H31B H 0.6181 -0.4225 -0.0477 0.080 Uiso 1 4 e calc R . .
C32 C 0.6911(3) -0.2614(6) -0.0395(3) 0.0815(15) Uani 1 4 e d . . .
H32A H 0.7138 -0.2947 -0.0721 0.080 Uiso 1 4 e calc R . .
H32B H 0.7301 -0.2216 -0.0061 0.080 Uiso 1 4 e calc R . .
C33 C 0.6333(3) -0.1474(6) -0.0672(3) 0.0771(14) Uani 1 4 e d . . .
H33A H 0.6009 -0.1812 -0.1063 0.080 Uiso 1 4 e calc R . .
H33B H 0.6027 -0.1298 -0.0380 0.080 Uiso 1 4 e calc R . .
C34 C 0.6678(2) -0.0163(5) -0.0797(2) 0.0635(12) Uani 1 4 e d . . .
H34A H 0.6298 0.0401 -0.1072 0.080 Uiso 1 4 e calc R . .
H34B H 0.7052 -0.0376 -0.1024 0.080 Uiso 1 4 e calc R . .
C35 C 1.0620(2) 0.0874(4) 0.25982(18) 0.0471(8) Uani 1 4 e d . . .
O35 O 1.03086(18) 0.0140(4) 0.28908(15) 0.0735(9) Uani 1 4 e d . . .
O36 O 1.12744(14) 0.1482(3) 0.28428(12) 0.0561(7) Uani 1 4 e d . . .
C36 C 1.1631(3) 0.1117(7) 0.3490(2) 0.0781(15) Uani 1 4 e d . . .
H36A H 1.2096 0.1606 0.3623 0.080 Uiso 1 4 e calc R . .
H36B H 1.1722 0.0132 0.3519 0.080 Uiso 1 4 e calc R . .
H36C H 1.1312 0.1370 0.3756 0.080 Uiso 1 4 e calc R . .
C37 C 1.15677(19) 0.0911(4) 0.17383(16) 0.0417(8) Uani 1 4 e d . . .
O37 O 1.20735(14) 0.1667(3) 0.17137(14) 0.0601(8) Uani 1 4 e d . . .
O38 O 1.16553(14) -0.0387(3) 0.19536(14) 0.0574(7) Uani 1 4 e d . . .
C38 C 1.2413(3) -0.0809(6) 0.2234(3) 0.0783(15) Uani 1 4 e d . . .
H38A H 1.2418 -0.1757 0.2374 0.080 Uiso 1 4 e calc R . .
H38B H 1.2624 -0.0219 0.2587 0.080 Uiso 1 4 e calc R . .
H38C H 1.2702 -0.0734 0.1928 0.080 Uiso 1 4 e calc R . .
C39 C 0.6441(2) 0.1592(5) 0.13099(18) 0.0518(9) Uani 1 4 e d . . .
O39 O 0.6219(2) 0.0845(4) 0.1649(2) 0.1006(14) Uani 1 4 e d . . .
O40 O 0.63529(18) 0.2939(3) 0.12952(17) 0.0722(9) Uani 1 4 e d . . .
C40 C 0.5838(3) 0.3483(7) 0.1634(3) 0.0952(19) Uani 1 4 e d . . .
H40A H 0.5817 0.4478 0.1597 0.080 Uiso 1 4 e calc R . .
H40B H 0.6004 0.3231 0.2071 0.080 Uiso 1 4 e calc R . .
H40C H 0.5351 0.3101 0.1461 0.080 Uiso 1 4 e calc R . .
C41 C 0.5821(2) 0.1559(5) 0.00095(19) 0.0529(10) Uani 1 4 e d . . .
O41 O 0.53718(17) 0.1430(6) 0.03013(16) 0.1087(17) Uani 1 4 e d . . .
O42 O 0.56761(16) 0.2087(4) -0.05568(16) 0.0767(10) Uani 1 4 e d . . .
C42 C 0.4911(3) 0.2490(8) -0.0825(3) 0.104(2) Uani 1 4 e d . . .
H42A H 0.4861 0.2840 -0.1244 0.080 Uiso 1 4 e calc R . .
H42B H 0.4771 0.3201 -0.0569 0.080 Uiso 1 4 e calc R . .
H42C H 0.4593 0.1696 -0.0840 0.080 Uiso 1 4 e 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 C2 1.392(4) . ?
O1 C7 1.393(5) . ?
C2 C3 1.338(5) . ?
C2 C8 1.485(5) . ?
C3 C4 1.485(4) . ?
C3 C15 1.518(5) . ?
C4 C5 1.351(5) . ?
C4 C35 1.501(5) . ?
C5 C6 1.474(5) . ?
C5 C37 1.506(5) . ?
C6 C7 1.326(5) . ?
C6 C24 1.518(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.338(5) . ?
C8 O14 1.402(4) . ?
C9 C10 1.488(5) . ?
C9 C25 1.508(5) . ?
C10 C11 1.347(5) . ?
C10 C39 1.518(5) . ?
C11 C12 1.482(5) . ?
C11 C41 1.507(5) . ?
C12 C13 1.314(5) . ?
C12 C34 1.521(5) . ?
C13 O14 1.392(5) . ?
C13 H13 0.9300 . ?
C15 C16 1.521(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.463(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.556(7) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.412(9) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.532(9) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.497(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.566(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.463(8) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.542(7) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.506(6) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.447(8) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.579(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.496(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.519(9) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.473(9) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.506(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.545(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.469(7) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 O35 1.193(5) . ?
C35 O36 1.332(4) . ?
O36 C36 1.450(5) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 O37 1.197(4) . ?
C37 O38 1.329(4) . ?
O38 C38 1.443(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 O39 1.178(5) . ?
C39 O40 1.305(5) . ?
O40 C40 1.445(5) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 O41 1.176(5) . ?
C41 O42 1.304(5) . ?
O42 C42 1.444(5) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21122297
