#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010381.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_2010381
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1995
_journal_volume 51
_journal_page_first  80
_journal_page_last  84
_publ_section_title
;
A Macrobicyclic Thiophosphonamide Polyether Ligand
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Van Oostenryck, Luc'
  'Tinant, Bernard'
  'Declercq, Jean-Paul'
  'Dutasta, Jean-Pierre'
_chemical_formula_moiety  'C29 H35 N2 O5 P S'
_chemical_formula_sum  'C29 H35 N2 O5 P S'
_chemical_formula_weight  554.62
_symmetry_cell_setting  monoclinic
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'
_cell_length_a  16.791(12)
_cell_length_b  15.927(11)
_cell_length_c  10.922(6)
_cell_angle_alpha  90.00
_cell_angle_beta  100.31(5)
_cell_angle_gamma  90.00
_cell_volume  2874.(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.282
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  0.0560
_refine_ls_wR_factor_obs  0.1511
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
  C1 .0168(2) .0998(2) .2906(2) .0510(10)
  N2 -.02120(10)
  .18000(10)
  .2772(2) .0480(10)
  C3 -.0951(2) .1929(2) .3295(3) .0720(10)
  C4 -.0899(2) .2717(2) .4099(4) .0900(10)
  C5 -.0329(2) .3347(2) .3734(2) .0650(10)
  N6 -.03510(10)
  .33310(10)
  .2375(2) .0480(10)
  C7 -.0694(2) .4043(2) .1677(2) .0510(10)
  C8 -.1483(2) .4024(2) .1046(3) .0670(10)
  C9 -.1820(2) .4719(2) .0381(3) .0830(10)
  C10 -.1360(2) .5421(2) .0365(3) .0900(10)
  C11 -.0577(2) .5463(2) .0994(3) .0790(10)
  C12 -.0241(2) .4772(2) .1678(2) .0590(10)
  O13 .05250(10)
  .47350(10)
  .2346(2) .0690(10)
  C14 .1026(2) .5466(2) .2387(3) .0820(10)
  C15 .1861(2) .5221(2) .2965(3) .0880(10)
  O16 .19270(10)
  .5146(2) .4275(2) .0920(10)
  C17 .2723(2) .4920(3) .4871(4) .1080(10)
  C18 .2758(2) .4794(3) .6230(4) .1080(10)
  O19 .2449(2) .4038(2) .6569(3) .1030(10)
  C20 .1611(2) .3994(2) .6388(3) .0870(10)
  C21A .1287(3) .3286(3) .7055(5) .0810(10)
  O22A .1389(2) .2531(2) .6426(3) .0720(10)
  C23A .1054(3) .1843(3) .6956(4) .0720(10)
  C24A .1091(3) .1087(3) .6145(4) .0670(10)
  C21B .1679(9) .3089(9) .6846(16) .103(5)
  O22B .0845(5) .2819(5) .6566(8) .082(3)
  C23B .0664(8) .2040(7) .7039(10) .072(3)
  C24B .0876(7) .1275(6) .6333(9) .053(3)
  O25 .05340(10)
  .13030(10)
  .5010(2) .0660(10)
  C26 .0568(2) .0745(2) .4082(3) .0560(10)
  C27 .0962(2) -.0025(2) .4236(3) .0730(10)
  C28 .0959(2) -.0531(2) .3213(4) .0870(10)
  C29 .0580(2) -.0292(2) .2055(4) .0890(10)
  C30 .0180(2) .0468(2) .1906(3) .0700(10)
  P31 -.00120(10)
  .24970(10)
  .17400(10)
  .0430(10)
  S32 -.04820(10)
  .23730(10)
  -.00140(10)
  .0630(10)
  C33 .10810(10)
  .24800(10)
  .1971(2) .0460(10)
  C34 .1545(2) .2524(2) .3165(3) .0650(10)
  C35 .2375(2) .2543(2) .3338(3) .0770(10)
  C36 .2757(2) .2508(2) .2347(4) .0810(10)
  C37 .2318(2) .2455(2) .1180(4) .0880(10)
  C38 .1479(2) .2441(2) .0981(3) .0670(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
  C1 C30 1.383(4) yes
  C1 C26 1.398(4) yes
  C1 N2 1.424(3) yes
  N2 C3 1.470(3) yes
  N2 P31 1.658(2) yes
  C3 C4 1.526(5) yes
  C4 C5 1.489(4) yes
  C5 N6 1.478(3) yes
  N6 C7 1.429(3) yes
  N6 P31 1.646(2) yes
  C7 C8 1.380(4) yes
  C7 C12 1.388(4) yes
  C8 C9 1.387(4) yes
  C9 C10 1.362(5) yes
  C10 C11 1.372(5) yes
  C11 C12 1.392(4) yes
  C12 O13 1.361(3) yes
  O13 C14 1.433(3) yes
  C14 C15 1.482(5) yes
  C15 O16 1.420(4) yes
  O16 C17 1.425(4) yes
  C17 C18 1.488(5) yes
  C18 O19 1.388(5) yes
  O19 C20 1.387(4) yes
  C20 C21A 1.498(5) yes
  C20 C21B 1.523(13) yes
  C21A O22A 1.410(6) yes
  O22A C23A 1.405(5) yes
  C23A C24A 1.502(6) yes
  C24A O25 1.454(5) yes
  C21B O22B 1.44(2) yes
  O22B C23B 1.398(12) yes
  C23B C24B 1.518(14) yes
  C24B O25 1.457(10) yes
  O25 C26 1.357(3) yes
  C26 C27 1.389(4) yes
  C27 C28 1.377(5) yes
  C28 C29 1.365(5) yes
  C29 C30 1.380(4) yes
  P31 C33 1.807(3) yes
  P31 S32 1.9464(14) yes
  C33 C38 1.371(4) yes
  C33 C34 1.396(4) yes
  C34 C35 1.372(4) yes
  C35 C36 1.355(5) yes
  C36 C37 1.355(5) yes
  C37 C38 1.387(4) yes
_cod_database_code 2010381