#------------------------------------------------------------------------------
#$Date: 2017-09-12 14:02:29 +0100 (Tue, 12 Sep 2017) $
#$Revision: 200787 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003218.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_2003218
loop_
_publ_author_name
'Ramm, Matthias'
'Costisella, Burkhard'
'Gross, Hans'
_publ_section_title
;
 Hexaethyl (3,5-Di-tert-butyl-4-hydroxyphenyl)methanetrisphosphonate
 at 173 K
;
_journal_coden_ASTM              ACSCEE
_journal_issue                   2
_journal_name_full
;
 Acta Crystallographica, Section C: Crystal Structure Communications
;
_journal_page_first              274
_journal_page_last               277
_journal_paper_doi               10.1107/S0108270194009376
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C27 H51 O10 P3'
_chemical_formula_sum            'C27 H51 O10 P3'
_chemical_formula_weight         628.52
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_dispersion_imag  ?
_atom_type_scat_dispersion_real  ?
_cell_angle_alpha                90
_cell_angle_beta                 102.60(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.383(3)
_cell_length_b                   9.538(1)
_cell_length_c                   20.056(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173
_cell_measurement_theta_max      40
_cell_measurement_theta_min      36
_cell_volume                     3245.2(8)
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_exptl_absorpt_coefficient_mu    2.12
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_ls_abs_structure_Flack   ?
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003218
loop_
_symmetry_equiv_pos_as_xyz
X,Y,Z
-X,1/2+Y,1/2-Z
-X,-Y,-Z
X,1/2-Y,1/2+Z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
P1 0.0119(2) -0.0003(2) 0.0025(2) 0.0185(2) 0.0004(2) 0.0105(2)
P2 0.0144(2) -0.0003(2) 0.0039(2) 0.0177(2) -0.0003(2) 0.0119(2)
P3 0.0135(2) 0.0005(2) 0.0037(2) 0.0227(2) 0.0051(2) 0.0134(2)
O1 0.0169(7) -0.0124(7) 0.0008(6) 0.0445(9) 0.0058(7) 0.0160(7)
O2 0.0126(6) 0.0044(6) 0.0038(6) 0.0261(8) -0.0003(6) 0.0185(7)
O3 0.0193(7) -0.0021(6) 0.0030(6) 0.0201(7) 0.0002(6) 0.0140(7)
O4 0.0140(6) -0.0004(6) 0.0012(6) 0.0217(7) 0.0033(6) 0.0160(7)
O5 0.0260(7) -0.0001(6) 0.0077(6) 0.0216(8) -0.0032(6) 0.0154(7)
O6 0.0215(7) 0.0015(6) 0.0034(6) 0.0208(7) 0.0053(6) 0.0188(7)
O7 0.0161(7) -0.0032(7) 0.0030(6) 0.0230(8) -0.0039(6) 0.0280(8)
O8 0.0129(7) -0.0043(7) 0.0007(6) 0.0375(9) 0.0066(7) 0.0183(7)
O9 0.0265(8) 0.0072(7) 0.0092(6) 0.0243(8) 0.0078(7) 0.0206(7)
O10 0.0169(6) -0.0026(6) 0.0090(5) 0.0233(7) -0.0003(6) 0.0179(7)
C1 0.0129(9) -0.0004(8) 0.0026(7) 0.018(1) -0.0006(8) 0.0096(9)
C2 0.0139(9) -0.0013(8) 0.0036(7) 0.017(9) 0.0000(8) 0.0107(9)
C3 0.0139(9) 0.0006(8) 0.0020(8) 0.018(1) -0.0005(8) 0.0138(9)
C4 0.0149(9) 0.0000(8) 0.0054(7) 0.0154(9) 0.0028(8) 0.0143(9)
C5 0.0187(9) -0.0017(8) 0.0062(8) 0.020(1) 0.0014(8) 0.0129(9)
C6 0.0122(9) 0.0009(9) 0.0026(8) 0.024(1) -0.0008(8) 0.0124(9)
C7 0.0122(9) -0.0005(9) 0.0043(8) 0.026(1) 0.0013(9) 0.016(1)
C8 0.0128(9) -0.0046(9) 0.0038(8) 0.024(1) 0.0010(8) 0.017(1)
C9 0.0121(9) -0.004(1) 0.0033(8) 0.031(1) 0.0035(9) 0.022(1)
C10 0.025(1) -0.012(1) 0.001(1) 0.026(1) 0.007(1) 0.036(1)
C11 0.019(1) -0.001(1) 0.0090(8) 0.045(1) 0.002(1) 0.022(1)
C12 0.0149(9) -0.005(1) 0.0002(8) 0.038(1) 0.001(1) 0.013(1)
C13 0.024(1) -0.0049(1) 0.0001(9) 0.046(1) -0.013(1) 0.017(1)
C14 0.029(1) 0.001(1) -0.0003(9) 0.037(1) 0.013(1) 0.017(1)
C15 0.015(1) -0.014(1) -0.0014(9) 0.083(2) 0.009(1) 0.017(1)
C16 0.018(1) 0.004(1) 0.0048(8) 0.034(1) -0.008(9) 0.023(1)
C17 0.031(1) 0.008(1) 0.0158(9) 0.038(1) 0.000(1) 0.030(1)
C18 0.026(1) -0.0024(9) 0.0054(8) 0.029(1) -0.003(1) 0.013(1)
C19 0.035(1) -0.013(1) 0.0123(9) 0.037(1) -0.007(1) 0.023(1)
C20 0.028(1) 0.011(1) -0.001(1) 0.027(1) 0.005(1) 0.033(1)
C21 0.048(1) 0.028(1) 0.028(1) 0.050(2) 0.029(1) 0.055(2)
C22 0.030(1) -0.008(1) 0.003(1) 0.030(1) -0.007(1) 0.026(1)
C23 0.066(2) -0.015(1) 0.031(1) 0.032(1) -0.017(1) 0.055(2)
C24 0.032(1) 0.009(1) 0.0099(9) 0.038(1) 0.011(1) 0.018(1)
C25 0.080(2) 0.011(1) 0.036(1) 0.033(1) 0.008(2) 0.042(1)
C26 0.0174(9) -0.002(1) 0.0121(8) 0.028(1) -0.001(9) 0.025(1)
C27 0.035(1) -0.010(1) 0.0237(9) 0.034(1) -0.006(1) 0.034(1)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
P1 0.17149(3) 0.44389(6) 0.49817(3) 0.0136(1)
P2 0.28545(3) 0.67443(6) 0.48795(3) 0.0145(1)
P3 0.34802(3) 0.40112(6) 0.55606(3) 0.0164(1)
O1 0.21986(9) 0.7929(2) 0.78729(8) 0.0262(4)
O2 0.15128(8) 0.3546(2) 0.55768(7) 0.0190(4)
O3 0.19012(9) 0.3273(2) 0.44867(7) 0.0179(4)
O4 0.11155(8) 0.5456(2) 0.46537(7) 0.0175(4)
O5 0.28512(9) 0.6286(2) 0.41804(7) 0.0205(4)
O6 0.22661(9) 0.7947(2) 0.49486(8) 0.0205(4)
O7 0.36751(9) 0.7334(2) 0.52500(8) 0.0226(4)
O8 0.42251(9) 0.4552(2) 0.59640(8) 0.0233(4)
O9 0.31481(9) 0.2673(2) 0.58579(8) 0.0232(4)
O10 0.35323(8) 0.3468(2) 0.48339(7) 0.0186(4)
C1 0.2652(1) 0.5296(2) 0.5426(1) 0.0136(5)
C2 0.2546(1) 0.5977(2) 0.6109(1) 0.0138(5)
C3 0.1814(1) 0.6476(2) 0.6174(1) 0.0154(5)
C4 0.1700(1) 0.7119(2) 0.6767(1) 0.0145(5)
C5 0.2356(1) 0.7287(2) 0.7314(1) 0.0166(5)
C6 0.3107(1) 0.6816(2) 0.7262(1) 0.0162(6)
C7 0.3180(1) 0.6177(3) 0.6659(1) 0.0181(6)
C8 0.0872(1) 0.7639(2) 0.6815(1) 0.0180(6)
C9 0.0259(1) 0.7321(3) 0.6161(1) 0.0215(6)
C10 0.0879(2) 0.9238(3) 0.6911(1) 0.0302(7)
C11 0.0594(1) 0.6912(3) 0.7402(1) 0.0280(7)
C12 0.3842(1) 0.6979(3) 0.7850(1) 0.0222(6)
C13 0.4002(1) 0.8533(3) 0.8027(1) 0.0297(7)
C14 0.3730(1) 0.6135(3) 0.8474(1) 0.0284(7)
C15 0.4588(1) 0.6395(4) 0.7655(1) 0.0392(8)
C16 0.0711(1) 0.3212(3) 0.5619(1) 0.0250(7)
C17 0.0683(2) 0.3108(3) 0.6354(1) 0.0315(7)
C18 0.1862(1) 0.3530(3) 0.3765(1) 0.0225(6)
C19 0.1920(2) 0.2134(3) 0.3432(1) 0.0306(7)
C20 0.1653(2) 0.8456(3) 0.4378(1) 0.0307(7)
C21 0.1214(2) 0.9566(3) 0.4658(2) 0.0486(9)
C22 0.3805(2) 0.8530(3) 0.5708(1) 0.0293(7)
C23 0.4009(2) 0.9778(3) 0.5336(2) 0.0486(9)
C24 0.3076(2) 0.2612(3) 0.6568(1) 0.0289(7)
C25 0.2865(2) 0.1157(3) 0.6711(2) 0.0483(9)
C26 0.4220(1) 0.3822(3) 0.4553(1) 0.0222(6)
C27 0.4136(2) 0.3099(3) 0.3888(1) 0.0321(7)
H1O 0.254(2) 0.799(3) 0.818(1) 0.072(2)
H3 0.137(1) 0.641(2) 0.578(1) 0.022(1)
H7 0.365(1) 0.592(3) 0.659(1) 0.041(1)
H91 0.040(2) 0.777(3) 0.577(1) 0.059(1)
H92 0.017(2) 0.624(3) 0.610(1) 0.083(2)
H93 -0.023(2) 0.761(3) 0.623(1) 0.060(2)
H101 0.036(2) 0.952(3) 0.693(1) 0.090(2)
H102 0.121(2) 0.954(3) 0.732(1) 0.084(2)
H103 0.101(2) 0.972(3) 0.651(1) 0.089(2)
H111 0.060(2) 0.597(3) 0.736(1) 0.067(2)
H112 0.007(2) 0.715(3) 0.740(1) 0.058(1)
H113 0.092(2) 0.714(3) 0.784(1) 0.094(2)
H131 0.356(2) 0.910(3) 0.816(1) 0.093(2)
H132 0.412(2) 0.902(3) 0.764(1) 0.074(2)
H133 0.446(2) 0.868(4) 0.839(2) 0.107(2)
H141 0.370(2) 0.519(3) 0.837(1) 0.080(2)
H142 0.324(1) 0.644(3) 0.861(1) 0.046(1)
H143 0.418(2) 0.635(3) 0.882(1) 0.079(2)
H151 0.468(2) 0.691(3) 0.728(1) 0.076(2)
H152 0.503(2) 0.651(4) 0.807(2) 0.13(2)
H153 0.455(2) 0.528(3) 0.754(1) 0.075(2)
H161 0.042(2) 0.395(3) 0.543(2) 0.106(2)
H162 0.055(2) 0.237(4) 0.532(2) 0.111(2)
H171 0.086(2) 0.393(3) 0.661(2) 0.107(2)
H172 0.014(2) 0.293(4) 0.637(2) 0.11(2)
H173 0.101(2) 0.234(3) 0.659(2) 0.104(2)
H181 0.138(1) 0.402(3) 0.362(1) 0.040(1)
H182 0.227(1) 0.415(3) 0.371(1) 0.052(1)
H191 0.236(2) 0.165(3) 0.365(1) 0.087(2)
H192 0.148(2) 0.156(3) 0.346(1) 0.079(2)
H193 0.193(2) 0.218(3) 0.297(1) 0.081(2)
H201 0.130(2) 0.768(4) 0.426(2) 0.13(2)
H202 0.196(2) 0.885(3) 0.407(1) 0.077(2)
H211 0.103(2) 0.911(4) 0.500(2) 0.17(3)
H212 0.083(2) 0.990(4) 0.432(2) 0.16(2)
H213 0.161(2) 1.045(4) 0.478(2) 0.12(2)
H221 0.330(2) 0.872(3) 0.585(1) 0.064(2)
H222 0.427(2) 0.821(4) 0.606(2) 0.13(2)
H231 0.419(2) 1.053(4) 0.568(2) 0.17(3)
H232 0.354(2) 1.004(4) 0.504(1) 0.112(2)
H233 0.446(2) 0.957(4) 0.517(2) 0.16(2)
H241 0.269(2) 0.323(3) 0.660(1) 0.071(2)
H242 0.358(2) 0.291(3) 0.684(2) 0.102(2)
H251 0.244(2) 0.081(3) 0.640(1) 0.092(2)
H252 0.277(2) 0.115(3) 0.712(1) 0.083(2)
H253 0.331(2) 0.044(4) 0.669(2) 0.16(2)
H261 0.471(1) 0.352(3) 0.485(1) 0.059(1)
H262 0.426(1) 0.480(3) 0.448(1) 0.061(1)
H271 0.412(2) 0.203(3) 0.394(1) 0.071(2)
H272 0.362(2) 0.332(4) 0.355(2) 0.12(2)
H273 0.456(2) 0.335(3) 0.366(1) 0.057(1)