#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202629.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_2202629
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o934
_journal_page_last  o935
_publ_section_title
;
(1R,7R)-4-[(1R,2S,5R)-2-Isopropyl-5-methylcyclohexyloxyl-9,9-dimethyl
-2,2,6,6-tetraphenyl-3,5,8,10-tetraoxa-4-phosphabicyclo-[5.3.0]decane
;
loop_
_publ_author_name
  ' Benjamin L. Rupert '
  ' Bryan E. F. Tiedemann '
  ' Sarah M. Vespremi '
_chemical_formula_moiety  'C41 H47 O5 P '
_chemical_formula_sum            'C41 H47 O5 P'
_[local]_cod_chemical_formula_sum_orig 'C41 H47 O5 P '
_chemical_formula_weight  650.79
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
  '1/2-x,  -y,1/2+z'
  '1/2+x,1/2-y,  -z'
  '  -x,1/2+y,1/2-z'
_cell_length_a  17.8840(10)
_cell_length_b  8.9233(6)
_cell_length_c  22.395(2)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  3574.0(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  133.2
_exptl_crystal_density_diffrn  1.209
_diffrn_ambient_temperature  133.2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
  P(1) 0.10922(6) 0.21570(10)
  1.01543(5) 0.0188 Uani ? ? 1.000
  O(1) 0.0815(2) 0.1010(3) 1.06630(10)
  0.0200 Uani ? ? 1.000
  O(2) 0.02840(10)
  0.2191(3) 0.98180(10)
  0.0174 Uani ? ? 1.000
  O(3) 0.1526(2) 0.0885(3) 0.97420(10)
  0.0191 Uani ? ? 1.000
  O(4) 0.0662(2) 0.3920(3) 0.83620(10)
  0.0212 Uani ? ? 1.000
  O(5) 0.1294(2) 0.1764(3) 0.81530(10)
  0.0165 Uani ? ? 1.000
  C(1) 0.1229(2) 0.0993(5) 1.1230(2) 0.0222 Uani ? ? 1.000
  C(2) 0.0861(3) 0.2122(6) 1.1649(2) 0.0279 Uani ? ? 1.000
  C(3) 0.1189(2) 0.2075(6) 1.2281(2) 0.0294 Uani ? ? 1.000
  C(4) 0.1150(3) 0.0470(5) 1.2521(2) 0.0289 Uani ? ? 1.000
  C(5) 0.1534(3) -0.0649(5) 1.2096(2) 0.0333 Uani ? ? 1.000
  C(6) 0.1201(3) -0.0611(5) 1.1464(2) 0.0250 Uani ? ? 1.000
  C(7) 0.0806(3) 0.3172(6) 1.2691(2) 0.0397 Uani ? ? 1.000
  C(8) 0.1559(3) -0.1768(5) 1.1042(2) 0.0338 Uani ? ? 1.000
  C(9) 0.1370(3) -0.3383(6) 1.1222(2) 0.0535 Uani ? ? 1.000
  C(10) 0.2395(3) -0.1583(6) 1.0965(2) 0.0396 Uani ? ? 1.000
  C(11) 0.0141(2) 0.3283(4) 0.9346(2) 0.0188 Uani ? ? 1.000
  C(12) 0.0027(2) 0.4834(5) 0.9636(2) 0.0215 Uani ? ? 1.000
  C(13) -0.0421(3) 0.4938(5) 1.0149(2) 0.0310 Uani ? ? 1.000
  C(14) -0.0538(3) 0.6310(6) 1.0419(2) 0.0329 Uani ? ? 1.000
  C(15) -0.0211(3) 0.7602(5) 1.0188(2) 0.0315 Uani ? ? 1.000
  C(16) 0.0235(3) 0.7497(5) 0.9689(2) 0.0343 Uani ? ? 1.000
  C(17) 0.0351(3) 0.6118(5) 0.9409(2) 0.0219 Uani ? ? 1.000
  C(18) -0.0576(2) 0.2759(5) 0.9045(2) 0.0186 Uani ? ? 1.000
  C(19) -0.0989(3) 0.3727(5) 0.8693(2) 0.0351 Uani ? ? 1.000
  C(20) -0.1641(3) 0.3242(6) 0.8407(2) 0.0322 Uani ? ? 1.000
  C(21) -0.1874(3) 0.1792(6) 0.8483(2) 0.0388 Uani ? ? 1.000
  C(22) -0.1483(3) 0.0817(6) 0.8831(2) 0.0335 Uani ? ? 1.000
  C(23) -0.0827(3) 0.1281(5) 0.9105(2) 0.0197 Uani ? ? 1.000
  C(24) 0.0820(2) 0.3231(4) 0.8926(2) 0.0134 Uani ? ? 1.000
  C(25) 0.1084(2) 0.1629(4) 0.8774(2) 0.0180 Uani ? ? 1.000
  C(26) 0.0845(3) 0.2900(5) 0.7883(2) 0.0215 Uani ? ? 1.000
  C(27) 0.0144(3) 0.2237(6) 0.7618(2) 0.0350 Uani ? ? 1.000
  C(28) 0.1330(3) 0.3708(5) 0.7435(2) 0.0326 Uani ? ? 1.000
  C(29) 0.1760(2) 0.1048(5) 0.9118(2) 0.0172 Uani ? ? 1.000
  C(30) 0.1946(2) -0.0586(5) 0.8944(2) 0.0201 Uani ? ? 1.000
  C(31) 0.1648(3) -0.1310(5) 0.8449(2) 0.0260 Uani ? ? 1.000
  C(32) 0.1844(3) -0.2791(5) 0.8323(2) 0.0257 Uani ? ? 1.000
  C(33) 0.2329(3) -0.3540(5) 0.8676(2) 0.0274 Uani ? ? 1.000
  C(34) 0.2635(3) -0.2828(5) 0.9171(2) 0.0339 Uani ? ? 1.000
  C(35) 0.2454(3) -0.1352(5) 0.9293(2) 0.0224 Uani ? ? 1.000
  C(36) 0.2461(2) 0.1998(5) 0.9068(2) 0.0187 Uani ? ? 1.000
  C(37) 0.2764(3) 0.2799(5) 0.9548(2) 0.0222 Uani ? ? 1.000
  C(38) 0.3421(3) 0.3609(5) 0.9486(2) 0.0280 Uani ? ? 1.000
  C(39) 0.3786(2) 0.3657(5) 0.8949(2) 0.0256 Uani ? ? 1.000
  C(40) 0.3499(3) 0.2883(6) 0.8471(2) 0.0363 Uani ? ? 1.000
  C(41) 0.2846(3) 0.2066(5) 0.8525(2) 0.0210 Uani ? ? 1.000
  H(1) 0.1733 0.1275 1.1161 0.0266 Uiso ? ? 1.000
  H(2) 0.0929 0.3099 1.1490 0.0335 Uiso ? ? 1.000
  H(3) 0.0341 0.1905 1.1672 0.0335 Uiso ? ? 1.000
  H(4) 0.1702 0.2350 1.2256 0.0353 Uiso ? ? 1.000
  H(5) 0.1390 0.0432 1.2899 0.0346 Uiso ? ? 1.000
  H(6) 0.0640 0.0193 1.2565 0.0346 Uiso ? ? 1.000
  H(7) 0.2051 -0.0408 1.2072 0.0400 Uiso ? ? 1.000
  H(8) 0.1478 -0.1632 1.2253 0.0400 Uiso ? ? 1.000
  H(9) 0.0688 -0.0872 1.1500 0.0300 Uiso ? ? 1.000
  H(10) 0.1024 0.3117 1.3077 0.0477 Uiso ? ? 1.000
  H(11) 0.0862 0.4159 1.2537 0.0477 Uiso ? ? 1.000
  H(12) 0.0289 0.2933 1.2716 0.0477 Uiso ? ? 1.000
  H(13) 0.1342 -0.1612 1.0660 0.0405 Uiso ? ? 1.000
  H(14) 0.0844 -0.3482 1.1267 0.0642 Uiso ? ? 1.000
  H(15) 0.1541 -0.4052 1.0923 0.0642 Uiso ? ? 1.000
  H(16) 0.1608 -0.3612 1.1591 0.0642 Uiso ? ? 1.000
  H(17) 0.2639 -0.1807 1.1331 0.0475 Uiso ? ? 1.000
  H(18) 0.2568 -0.2246 1.0663 0.0475 Uiso ? ? 1.000
  H(19) 0.2503 -0.0579 1.0853 0.0475 Uiso ? ? 1.000
  H(20) -0.0645 0.4063 1.0310 0.0371 Uiso ? ? 1.000
  H(21) -0.0843 0.6371 1.0766 0.0395 Uiso ? ? 1.000
  H(22) -0.0296 0.8546 1.0373 0.0377 Uiso ? ? 1.000
  H(23) 0.0466 0.8372 0.9532 0.0412 Uiso ? ? 1.000
  H(24) 0.0655 0.6064 0.9062 0.0262 Uiso ? ? 1.000
  H(25) -0.0828 0.4734 0.8645 0.0421 Uiso ? ? 1.000
  H(26) -0.1920 0.3910 0.8163 0.0387 Uiso ? ? 1.000
  H(27) -0.2317 0.1461 0.8289 0.0465 Uiso ? ? 1.000
  H(28) -0.1659 -0.0179 0.8885 0.0402 Uiso ? ? 1.000
  H(29) -0.0546 0.0590 0.9336 0.0237 Uiso ? ? 1.000
  H(30) 0.1222 0.3754 0.9109 0.0160 Uiso ? ? 1.000
  H(31) 0.0680 0.0947 0.8814 0.0217 Uiso ? ? 1.000
  H(32) -0.0148 0.3011 0.7443 0.0420 Uiso ? ? 1.000
  H(33) 0.0274 0.1523 0.7322 0.0420 Uiso ? ? 1.000
  H(34) -0.0137 0.1760 0.7924 0.0420 Uiso ? ? 1.000
  H(35) 0.1749 0.4134 0.7633 0.0391 Uiso ? ? 1.000
  H(36) 0.1498 0.3018 0.7141 0.0391 Uiso ? ? 1.000
  H(37) 0.1048 0.4479 0.7249 0.0391 Uiso ? ? 1.000
  H(38) 0.1309 -0.0795 0.8195 0.0312 Uiso ? ? 1.000
  H(39) 0.1635 -0.3278 0.7985 0.0309 Uiso ? ? 1.000
  H(40) 0.2460 -0.4546 0.8587 0.0329 Uiso ? ? 1.000
  H(41) 0.2969 -0.3355 0.9425 0.0407 Uiso ? ? 1.000
  H(42) 0.2682 -0.0860 0.9622 0.0268 Uiso ? ? 1.000
  H(43) 0.2515 0.2788 0.9923 0.0266 Uiso ? ? 1.000
  H(44) 0.3619 0.4136 0.9818 0.0337 Uiso ? ? 1.000
  H(45) 0.4234 0.4219 0.8908 0.0308 Uiso ? ? 1.000
  H(46) 0.3752 0.2910 0.8098 0.0436 Uiso ? ? 1.000
  H(47) 0.2656 0.1544 0.8188 0.0252 Uiso ? ? 1.000
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
  P(1) 0.0222(7) 0.0154(7) 0.0141(6) 0.0020(7) 0.0010(6) 0.0009(6)
  O(1) 0.029(2) 0.024(2) 0.0090(10)
  0.002(2) -0.0020(10)
  0.0070(10)
  O(2) 0.017(2) 0.018(2) 0.0120(10)
  0.0010(10)
  0.0000(10)
  0.0030(10)
  O(3) 0.025(2) 0.017(2) 0.014(2) 0.0040(10)
  0.0050(10)
  0.0000(10)
  O(4) 0.038(2) 0.012(2) 0.011(2) 0.006(2) 0.0020(10)
  0.0030(10)
  O(5) 0.028(2) 0.020(2) 0.0110(10)
  0.0070(10)
  0.0030(10)
  0.0020(10)
  C(1) 0.025(3) 0.025(3) 0.015(2) -0.006(2) -0.005(2) 0.001(2)
  C(2) 0.029(3) 0.032(3) 0.021(2) -0.004(3) -0.001(2) 0.004(2)
  C(3) 0.030(3) 0.030(3) 0.017(2) -0.002(3) 0.000(2) 0.002(2)
  C(4) 0.036(3) 0.041(3) 0.018(3) 0.001(3) 0.000(3) 0.007(2)
  C(5) 0.042(3) 0.036(3) 0.017(2) -0.001(3) -0.002(2) 0.012(2)
  C(6) 0.024(3) 0.029(3) 0.019(3) -0.002(2) -0.002(2) 0.004(2)
  C(7) 0.053(4) 0.056(4) 0.021(3) 0.011(3) -0.002(3) -0.008(3)
  C(8) 0.044(4) 0.022(3) 0.028(3) 0.002(3) -0.011(3) 0.003(2)
  C(9) 0.095(5) 0.022(3) 0.049(3) 0.001(3) -0.013(4) 0.002(3)
  C(10) 0.053(4) 0.038(3) 0.032(3) 0.016(3) -0.004(3) -0.009(2)
  C(11) 0.021(3) 0.015(3) 0.011(2) 0.004(2) 0.007(2) 0.005(2)
  C(12) 0.021(3) 0.017(3) 0.023(3) 0.003(2) 0.001(2) 0.000(2)
  C(13) 0.029(3) 0.026(3) 0.026(3) 0.002(2) 0.006(3) -0.005(2)
  C(14) 0.031(3) 0.038(3) 0.034(3) 0.002(3) 0.009(2) -0.013(3)
  C(15) 0.033(3) 0.024(3) 0.039(3) 0.004(2) 0.002(3) -0.014(3)
  C(16) 0.034(3) 0.024(3) 0.041(3) -0.002(2) 0.004(3) 0.001(2)
  C(17) 0.028(3) 0.020(3) 0.027(2) 0.007(2) 0.008(2) -0.002(2)
  C(18) 0.020(3) 0.029(3) 0.008(2) 0.005(3) 0.003(2) -0.003(2)
  C(19) 0.027(3) 0.028(3) 0.026(2) 0.011(3) -0.003(3) 0.000(2)
  C(20) 0.026(3) 0.039(4) 0.033(3) 0.014(3) -0.010(3) -0.006(2)
  C(21) 0.033(3) 0.050(4) 0.031(3) 0.000(3) -0.009(3) -0.018(3)
  C(22) 0.026(3) 0.038(3) 0.026(3) -0.005(3) 0.001(3) -0.016(2)
  C(23) 0.026(3) 0.022(3) 0.015(2) 0.005(2) 0.006(2) 0.001(2)
  C(24) 0.020(3) 0.014(3) 0.013(2) 0.001(2) 0.002(2) 0.001(2)
  C(25) 0.017(2) 0.020(3) 0.015(2) 0.001(2) 0.006(2) 0.001(2)
  C(26) 0.033(3) 0.018(2) 0.018(2) 0.003(3) 0.003(2) 0.000(2)
  C(27) 0.044(3) 0.035(3) 0.024(3) 0.008(3) -0.009(2) -0.008(2)
  C(28) 0.062(4) 0.025(3) 0.017(2) 0.004(3) 0.011(3) 0.000(2)
  C(29) 0.015(3) 0.018(3) 0.015(2) -0.003(2) 0.000(2) 0.001(2)
  C(30) 0.028(3) 0.006(2) 0.018(3) 0.001(2) 0.005(2) 0.003(2)
  C(31) 0.029(3) 0.018(3) 0.021(2) 0.001(2) -0.008(2) 0.001(2)
  C(32) 0.039(3) 0.013(3) 0.025(2) 0.003(3) -0.003(3) -0.006(2)
  C(33) 0.034(3) 0.012(3) 0.032(3) 0.002(2) 0.004(3) -0.005(2)
  C(34) 0.049(4) 0.020(3) 0.042(3) 0.015(3) -0.013(3) 0.001(3)
  C(35) 0.035(3) 0.018(3) 0.029(3) 0.010(3) -0.010(2) -0.006(2)
  C(36) 0.017(3) 0.011(2) 0.021(2) 0.008(2) 0.001(2) 0.001(2)
  C(37) 0.026(3) 0.024(3) 0.012(2) 0.002(3) -0.001(2) 0.005(2)
  C(38) 0.028(3) 0.021(3) 0.018(3) -0.001(3) -0.006(2) 0.005(2)
  C(39) 0.019(3) 0.026(3) 0.030(3) 0.000(3) 0.003(2) -0.003(2)
  C(40) 0.030(3) 0.029(3) 0.027(3) 0.000(3) 0.008(2) -0.008(3)
  C(41) 0.025(3) 0.031(3) 0.017(2) -0.006(3) 0.003(2) -0.005(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  P1 O1 . . 1.610(3) y
  P1 O2 . . 1.629(3) y
  P1 O3 . . 1.656(3) y
  O1 C1 . . 1.469(5) no
  O2 C11 . . 1.460(4) no
  O3 C29 . . 1.466(4) no
  O4 C24 . . 1.434(4) no
  O4 C26 . . 1.445(5) no
  O5 C25 . . 1.447(4) no
  O5 C26 . . 1.427(5) no
  C1 C2 . . 1.526(6) no
  C1 C6 . . 1.526(6) no
  C2 C3 . . 1.532(5) no
  C3 C4 . . 1.532(6) no
  C3 C7 . . 1.507(6) no
  C4 C5 . . 1.541(6) no
  C5 C6 . . 1.536(5) no
  C6 C8 . . 1.539(6) no
  C8 C9 . . 1.535(7) no
  C8 C10 . . 1.514(7) no
  C11 C12 . . 1.543(5) no
  C11 C18 . . 1.523(5) no
  C11 C24 . . 1.536(5) no
  C12 C13 . . 1.404(6) no
  C12 C17 . . 1.380(6) no
  C13 C14 . . 1.382(6) no
  C14 C15 . . 1.392(6) no
  C15 C16 . . 1.378(6) no
  C16 C17 . . 1.395(6) no
  C18 C19 . . 1.383(6) no
  C18 C23 . . 1.400(6) no
  C19 C20 . . 1.400(6) no
  C20 C21 . . 1.370(7) no
  C21 C22 . . 1.361(7) no
  C22 C23 . . 1.388(6) no
  C24 C25 . . 1.544(6) no
  C25 C29 . . 1.524(5) no
  C26 C27 . . 1.508(6) no
  C26 C28 . . 1.508(6) no
  C29 C30 . . 1.545(5) no
  C29 C36 . . 1.518(5) no
  C30 C31 . . 1.390(5) no
  C30 C35 . . 1.380(6) no
  C31 C32 . . 1.396(6) no
  C32 C33 . . 1.351(6) no
  C33 C34 . . 1.388(6) no
  C34 C35 . . 1.384(6) no
  C36 C37 . . 1.400(5) no
  C36 C41 . . 1.400(5) no
  C37 C38 . . 1.387(6) no
  C38 C39 . . 1.368(5) no
  C39 C40 . . 1.375(6) no
  C40 C41 . . 1.381(6) no
  C1 H1 . . 0.9500 no
  C2 H2 . . 0.9500 no
  C2 H3 . . 0.9500 no
  C3 H4 . . 0.9500 no
  C4 H5 . . 0.9500 no
  C4 H6 . . 0.9500 no
  C5 H7 . . 0.9500 no
  C5 H8 . . 0.9500 no
  C6 H9 . . 0.9500 no
  C7 H10 . . 0.9500 no
  C7 H11 . . 0.9500 no
  C7 H12 . . 0.9500 no
  C8 H13 . . 0.9500 no
  C9 H14 . . 0.9500 no
  C9 H15 . . 0.9500 no
  C9 H16 . . 0.9500 no
  C10 H17 . . 0.9500 no
  C10 H18 . . 0.9500 no
  C10 H19 . . 0.9500 no
  C13 H20 . . 0.9500 no
  C14 H21 . . 0.9500 no
  C15 H22 . . 0.9500 no
  C16 H23 . . 0.9500 no
  C17 H24 . . 0.9500 no
  C19 H25 . . 0.9500 no
  C20 H26 . . 0.9500 no
  C21 H27 . . 0.9500 no
  C22 H28 . . 0.9500 no
  C23 H29 . . 0.9500 no
  C24 H30 . . 0.9500 no
  C25 H31 . . 0.9500 no
  C27 H32 . . 0.9500 no
  C27 H33 . . 0.9500 no
  C27 H34 . . 0.9500 no
  C28 H35 . . 0.9500 no
  C28 H36 . . 0.9500 no
  C28 H37 . . 0.9500 no
  C31 H38 . . 0.9500 no
  C32 H39 . . 0.9500 no
  C33 H40 . . 0.9500 no
  C34 H41 . . 0.9500 no
  C35 H42 . . 0.9500 no
  C37 H43 . . 0.9500 no
  C38 H44 . . 0.9500 no
  C39 H45 . . 0.9500 no
  C40 H46 . . 0.9500 no
  C41 H47 . . 0.9500 no
_cod_database_code 2202629