#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2013019.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_2013019
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m559
_journal_page_last  m562
_publ_section_title
;
Derivatives of substituted 3-trichlorogermylpropionic acid
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Hans, Karm'
  'Parvez, Masood'
  'Mahboob, Sumera'
  'Imtiaz-ud-Din'
  'Mazhar, Muhammad'
  'Ali, Saqib'
_chemical_formula_moiety  'C31 H32 Ge O2'
_chemical_formula_sum  'C31 H32 Ge O2'
_chemical_formula_iupac  '[Ge (C7 H7)3 (C10 H11 O2)]'
_chemical_formula_weight  509.16
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  10.984(3)
_cell_length_b  13.710(4)
_cell_length_c  20.245(5)
_cell_angle_alpha  90
_cell_angle_beta  113.857(14)
_cell_angle_gamma  90
_cell_volume  2788.3(13)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.213
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Ge1 0.39820(2) 0.22013(2) 0.916746(13) 0.05927(12) Uani d . 1 . . Ge
  O1 0.0505(2) 0.0675(2) 0.94832(13) 0.1132(9) Uani d . 1 . . O
  O2 0.1742(2) 0.0017(2) 1.05274(12) 0.1025(8) Uani d . 1 . . O
  H2 0.1007 -0.0120 1.0516 0.154 Uiso calc R 1 . . H
  C1 0.1601(3) 0.0526(2) 0.99729(15) 0.0661(7) Uani d . 1 . . C
  C2 0.2845(3) 0.0900(2) 0.99328(15) 0.0665(7) Uani d . 1 . . C
  H2A 0.3114 0.0447 0.9656 0.080 Uiso d R 1 . . H
  H2B 0.3527 0.0943 1.0413 0.080 Uiso d R 1 . . H
  C3 0.2659(2) 0.19052(19) 0.95768(13) 0.0600(6) Uani d . 1 . . C
  H3 0.1825 0.1839 0.9167 0.072 Uiso d R 1 . . H
  C4 0.2549(3) 0.2736(2) 1.00368(15) 0.0654(7) Uani d . 1 . . C
  C5 0.3500(4) 0.2842(3) 1.07418(18) 0.0881(9) Uani d . 1 . . C
  H5 0.4187 0.2359 1.0933 0.106 Uiso d R 1 . . H
  C6 0.3461(5) 0.3626(4) 1.1169(2) 0.1227(15) Uani d . 1 . . C
  H6 0.4101 0.3687 1.1659 0.147 Uiso d R 1 . . H
  C7 0.2499(7) 0.4317(4) 1.0886(4) 0.142(2) Uani d . 1 . . C
  H7 0.2486 0.4878 1.1167 0.171 Uiso d R 1 . . H
  C8 0.1567(6) 0.4220(3) 1.0208(4) 0.1273(16) Uani d . 1 . . C
  H8 0.0892 0.4712 1.0020 0.153 Uiso d R 1 . . H
  C9 0.1541(3) 0.3436(3) 0.9758(2) 0.0901(9) Uani d . 1 . . C
  C10 0.0462(4) 0.3376(3) 0.9011(2) 0.1234(14) Uani d . 1 . . C
  H10A -0.0133 0.3919 0.8930 0.148 Uiso d R 1 . . H
  H10B -0.0027 0.2778 0.8950 0.148 Uiso d R 1 . . H
  H10C 0.0867 0.3399 0.8671 0.148 Uiso d R 1 . . H
  C11 0.3877(3) 0.1113(2) 0.85285(13) 0.0634(7) Uani d . 1 . . C
  C12 0.5015(3) 0.0706(2) 0.85117(15) 0.0763(8) Uani d . 1 . . C
  H12 0.5867 0.0994 0.8790 0.092 Uiso d R 1 . . H
  C13 0.4952(3) -0.0114(3) 0.80993(17) 0.0897(10) Uani d . 1 . . C
  H13 0.5756 -0.0378 0.8092 0.108 Uiso d R 1 . . H
  C14 0.3762(4) -0.0558(2) 0.76907(16) 0.0836(9) Uani d . 1 . . C
  C15 0.2625(4) -0.0155(3) 0.76972(16) 0.0883(10) Uani d . 1 . . C
  H15 0.1779 -0.0439 0.7404 0.106 Uiso d R 1 . . H
  C16 0.2673(3) 0.0671(3) 0.81019(16) 0.0817(9) Uani d . 1 . . C
  H16 0.1851 0.0915 0.8099 0.098 Uiso d R 1 . . H
  C17 0.3732(5) -0.1474(3) 0.7262(2) 0.1250(15) Uani d . 1 . . C
  H17A 0.2830 -0.1692 0.7011 0.150 Uiso d R 1 . . H
  H17B 0.4242 -0.1972 0.7591 0.150 Uiso d R 1 . . H
  H17C 0.4112 -0.1342 0.6920 0.150 Uiso d R 1 . . H
  C18 0.5818(3) 0.2322(2) 0.98661(14) 0.0626(6) Uani d . 1 . . C
  C19 0.6641(3) 0.2995(3) 0.97437(18) 0.0973(11) Uani d . 1 . . C
  H19 0.6276 0.3427 0.9337 0.117 Uiso d R 1 . . H
  C20 0.7980(3) 0.3043(3) 1.0189(2) 0.1192(15) Uani d . 1 . . C
  H20 0.8560 0.3495 1.0096 0.143 Uiso d R 1 . . H
  C21 0.8543(3) 0.2468(3) 1.0781(2) 0.0964(11) Uani d . 1 . . C
  C22 0.7734(3) 0.1802(3) 1.09125(18) 0.0885(9) Uani d . 1 . . C
  H22 0.8116 0.1371 1.1319 0.106 Uiso d R 1 . . H
  C23 0.6396(3) 0.1729(2) 1.04638(15) 0.0719(7) Uani d . 1 . . C
  H23 0.5857 0.1266 1.0580 0.086 Uiso d R 1 . . H
  C24 1.0011(4) 0.2551(4) 1.1269(3) 0.162(2) Uani d . 1 . . C
  H24A 1.0406 0.3057 1.1093 0.194 Uiso d R 1 . . H
  H24B 1.0442 0.1941 1.1270 0.194 Uiso d R 1 . . H
  H24C 1.0116 0.2706 1.1752 0.194 Uiso d R 1 . . H
  C25 0.3440(3) 0.3417(2) 0.86385(14) 0.0650(7) Uani d . 1 . . C
  C26 0.2784(3) 0.3438(2) 0.78938(15) 0.0813(8) Uani d . 1 . . C
  H26 0.2665 0.2842 0.7626 0.098 Uiso d R 1 . . H
  C27 0.2318(4) 0.4314(3) 0.75303(19) 0.1026(12) Uani d . 1 . . C
  H27 0.1884 0.4315 0.7013 0.123 Uiso d R 1 . . H
  C28 0.2486(4) 0.5176(3) 0.7886(2) 0.1040(12) Uani d . 1 . . C
  C29 0.3158(4) 0.5167(3) 0.8623(2) 0.0992(11) Uani d . 1 . . C
  H29 0.3303 0.5770 0.8886 0.119 Uiso d R 1 . . H
  C30 0.3620(3) 0.4304(2) 0.89941(17) 0.0838(9) Uani d . 1 . . C
  H30 0.4092 0.4322 0.9510 0.101 Uiso d R 1 . . H
  C31 0.1958(6) 0.6114(3) 0.7468(3) 0.164(2) Uani d . 1 . . C
  H31A 0.1526 0.5960 0.6964 0.197 Uiso d R 1 . . H
  H31B 0.2676 0.6561 0.7545 0.197 Uiso d R 1 . . H
  H31C 0.1328 0.6409 0.7626 0.197 Uiso d R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Ge1 0.04470(16) 0.0744(2) 0.05520(17) -0.00848(13) 0.01654(11) 0.00079(13)
  O1 0.0560(13) 0.159(2) 0.1050(17) -0.0269(14) 0.0122(12) 0.0545(16)
  O2 0.0617(13) 0.145(2) 0.0912(15) -0.0257(14) 0.0213(11) 0.0361(15)
  C1 0.0532(15) 0.0749(17) 0.0665(16) -0.0116(13) 0.0203(13) 0.0038(14)
  C2 0.0529(14) 0.0701(16) 0.0781(17) -0.0061(13) 0.0282(13) 0.0050(14)
  C3 0.0443(13) 0.0717(16) 0.0614(14) -0.0071(11) 0.0186(11) 0.0002(12)
  C4 0.0594(15) 0.0697(17) 0.0747(17) -0.0065(13) 0.0351(14) -0.0004(14)
  C5 0.084(2) 0.103(3) 0.079(2) -0.0117(19) 0.0344(17) -0.0114(19)
  C6 0.139(4) 0.139(4) 0.104(3) -0.042(3) 0.063(3) -0.053(3)
  C7 0.167(5) 0.111(4) 0.192(6) -0.026(4) 0.117(5) -0.059(4)
  C8 0.129(4) 0.087(3) 0.198(5) 0.014(3) 0.100(4) -0.010(3)
  C9 0.077(2) 0.086(2) 0.121(3) 0.0065(18) 0.054(2) 0.004(2)
  C10 0.076(2) 0.135(3) 0.149(4) 0.037(2) 0.036(2) 0.034(3)
  C11 0.0533(14) 0.0801(18) 0.0537(13) -0.0054(13) 0.0187(11) 0.0011(13)
  C12 0.0605(17) 0.096(2) 0.0684(17) 0.0013(15) 0.0222(14) -0.0028(16)
  C13 0.079(2) 0.108(3) 0.079(2) 0.0178(19) 0.0300(17) -0.0034(19)
  C14 0.105(3) 0.081(2) 0.0625(17) 0.0037(19) 0.0325(17) 0.0002(15)
  C15 0.088(2) 0.104(3) 0.0666(18) -0.024(2) 0.0245(16) -0.0170(18)
  C16 0.0625(18) 0.104(2) 0.0751(18) -0.0105(16) 0.0242(15) -0.0160(18)
  C17 0.166(4) 0.101(3) 0.100(3) 0.005(3) 0.045(3) -0.019(2)
  C18 0.0488(13) 0.0755(17) 0.0596(14) -0.0095(13) 0.0180(11) 0.0017(13)
  C19 0.0564(17) 0.129(3) 0.088(2) -0.0212(18) 0.0099(15) 0.040(2)
  C20 0.058(2) 0.138(3) 0.129(3) -0.033(2) 0.004(2) 0.050(3)
  C21 0.0510(17) 0.106(2) 0.103(2) -0.0149(17) 0.0004(16) 0.023(2)
  C22 0.0636(18) 0.094(2) 0.087(2) 0.0016(17) 0.0094(15) 0.0262(18)
  C23 0.0555(16) 0.0711(17) 0.0829(18) -0.0065(13) 0.0216(14) 0.0151(15)
  C24 0.066(2) 0.179(4) 0.170(4) -0.029(3) -0.025(3) 0.057(4)
  C25 0.0494(14) 0.0791(18) 0.0608(14) -0.0130(13) 0.0162(11) 0.0054(14)
  C26 0.0742(19) 0.090(2) 0.0668(17) -0.0145(17) 0.0153(14) 0.0076(17)
  C27 0.104(3) 0.109(3) 0.0708(19) -0.017(2) 0.0100(18) 0.024(2)
  C28 0.107(3) 0.087(2) 0.101(3) -0.015(2) 0.025(2) 0.024(2)
  C29 0.111(3) 0.077(2) 0.099(3) -0.013(2) 0.031(2) 0.006(2)
  C30 0.087(2) 0.083(2) 0.0723(18) -0.0155(17) 0.0220(16) 0.0032(17)
  C31 0.200(5) 0.105(3) 0.150(4) -0.002(3) 0.033(4) 0.050(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Ge1 C25 . 1.940(3) y
  Ge1 C18 . 1.946(3) y
  Ge1 C11 . 1.948(3) y
  Ge1 C3 . 1.984(2) y
  O1 C1 . 1.228(3) y
  O2 C1 . 1.276(3) y
  O2 H2 . 0.8200 n
  C1 C2 . 1.493(4) n
  C2 C3 . 1.530(4) n
  C2 H2A . 0.9600 n
  C2 H2B . 0.9600 n
  C3 C4 . 1.507(4) n
  C3 H3 . 0.9600 n
  C4 C5 . 1.394(4) n
  C4 C9 . 1.400(4) n
  C5 C6 . 1.391(5) n
  C5 H5 . 0.9600 n
  C6 C7 . 1.361(7) n
  C6 H6 . 0.9601 n
  C7 C8 . 1.345(7) n
  C7 H7 . 0.9600 n
  C8 C9 . 1.402(6) n
  C8 H8 . 0.9601 n
  C9 C10 . 1.499(5) n
  C10 H10A . 0.9600 n
  C10 H10B . 0.9601 n
  C10 H10C . 0.9600 n
  C11 C12 . 1.381(4) n
  C11 C16 . 1.393(4) n
  C12 C13 . 1.386(4) n
  C12 H12 . 0.9600 n
  C13 C14 . 1.374(5) n
  C13 H13 . 0.9600 n
  C14 C15 . 1.370(5) n
  C14 C17 . 1.520(5) n
  C15 C16 . 1.386(4) n
  C15 H15 . 0.9601 n
  C16 H16 . 0.9600 n
  C17 H17A . 0.9600 n
  C17 H17B . 0.9599 n
  C17 H17C . 0.9601 n
  C18 C23 . 1.381(4) n
  C18 C19 . 1.381(4) n
  C19 C20 . 1.382(4) n
  C19 H19 . 0.9599 n
  C20 C21 . 1.357(5) n
  C20 H20 . 0.9600 n
  C21 C22 . 1.373(5) n
  C21 C24 . 1.517(5) n
  C22 C23 . 1.383(4) n
  C22 H22 . 0.9599 n
  C23 H23 . 0.9601 n
  C24 H24A . 0.9599 n
  C24 H24B . 0.9601 n
  C24 H24C . 0.9601 n
  C25 C26 . 1.384(4) n
  C25 C30 . 1.387(4) n
  C26 C27 . 1.393(5) n
  C26 H26 . 0.9600 n
  C27 C28 . 1.358(5) n
  C27 H27 . 0.9600 n
  C28 C29 . 1.371(5) n
  C28 C31 . 1.520(5) n
  C29 C30 . 1.383(5) n
  C29 H29 . 0.9600 n
  C30 H30 . 0.9601 n
  C31 H31A . 0.9600 n
  C31 H31B . 0.9601 n
  C31 H31C . 0.9600 n