#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003170.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_2003170
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year      	1995
_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
'Luc Van Oostenryck'
'Bernard Tinant'
'Jean-Paul Declercq'
'Jean-Pierre Dutasta'
_chemical_formula_moiety    	'C29 H35 N2 O5 P S'
_chemical_formula_sum    	'C29 H35 N2 O5 P S'
_chemical_formula_structural    	?
_chemical_formula_analytical    	?
_chemical_formula_weight    	554.62
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    	2873.7(33)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.282
_exptl_crystal_density_meas    	?
_exptl_crystal_density_method    	?
_diffrn_radiation_type    	'Molybdenum K\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	15
_cell_measurement_theta_min    	2.5
_cell_measurement_theta_max    	12.5
_exptl_absorpt_coefficient_mu    	0.209
_cell_measurement_temperature    	293(2)
_exptl_crystal_description    	pleat-like
_exptl_crystal_size_max    	0.48
_exptl_crystal_size_mid    	0.48
_exptl_crystal_size_min    	0.10
_exptl_crystal_colour    	?
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.0932P)^2^+0.0000P]
where P = (F~o~^2^+2Fc^2^)/3
;
_refine_ls_shift/esd_max    	0.003
_refine_diff_density_max    	0.346
_refine_diff_density_min    	-0.341
_refine_ls_extinction_method    	none
_refine_ls_extinction_coef    	?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_source
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001
    'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000
    'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0061 0.003
    'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006
    'P' 'P' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1023 0.094
    'S' 'S' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1246 0.123
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) .051(1)
    N2 -.0212(1) .1800(1) .2772(2) .048(1)
    C3 -.0951(2) .1929(2) .3295(3) .072(1)
    C4 -.0899(2) .2717(2) .4099(4) .090(1)
    C5 -.0329(2) .3347(2) .3734(2) .065(1)
    N6 -.0351(1) .3331(1) .2375(2) .048(1)
    C7 -.0694(2) .4043(2) .1677(2) .051(1)
    C8 -.1483(2) .4024(2) .1046(3) .067(1)
    C9 -.1820(2) .4719(2) .0381(3) .083(1)
    C10 -.1360(2) .5421(2) .0365(3) .090(1)
    C11 -.0577(2) .5463(2) .0994(3) .079(1)
    C12 -.0241(2) .4772(2) .1678(2) .059(1)
    O13 .0525(1) .4735(1) .2346(2) .069(1)
    C14 .1026(2) .5466(2) .2387(3) .082(1)
    C15 .1861(2) .5221(2) .2965(3) .088(1)
    O16 .1927(1) .5146(2) .4275(2) .092(1)
    C17 .2723(2) .4920(3) .4871(4) .108(1)
    C18 .2758(2) .4794(3) .6230(4) .108(1)
    O19 .2449(2) .4038(2) .6569(3) .103(1)
    C20 .1611(2) .3994(2) .6388(3) .087(1)
    C21A .1287(3) .3286(3) .7055(5) .081(1)
    O22A .1389(2) .2531(2) .6426(3) .072(1)
    C23A .1054(3) .1843(3) .6956(4) .072(1)
    C24A .1091(3) .1087(3) .6145(4) .067(1)
    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 .0534(1) .1303(1) .5010(2) .066(1)
    C26 .0568(2) .0745(2) .4082(3) .056(1)
    C27 .0962(2) -.0025(2) .4236(3) .073(1)
    C28 .0959(2) -.0531(2) .3213(4) .087(1)
    C29 .0580(2) -.0292(2) .2055(4) .089(1)
    C30 .0180(2) .0468(2) .1906(3) .070(1)
    P31 -.0012(1) .2497(1) .1740(1) .043(1)
    S32 -.0482(1) .2373(1) -.0014(1) .063(1)
    C33 .1081(1) .2480(1) .1971(2) .046(1)
    C34 .1545(2) .2524(2) .3165(3) .065(1)
    C35 .2375(2) .2543(2) .3338(3) .077(1)
    C36 .2757(2) .2508(2) .2347(4) .081(1)
    C37 .2318(2) .2455(2) .1180(4) .088(1)
    C38 .1479(2) .2441(2) .0981(3) .067(1)
_cod_database_code 2003170