#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:42:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178750 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/04/4100412.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_4100412
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C21 H33 N3 Na3 O24 Y'
_chemical_formula_weight         869.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.671(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6914(4)
_cell_length_b                   19.1705(8)
_cell_length_c                   18.0663(7)
_cell_measurement_temperature    293(2)
_cell_volume                     3355.1(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.721
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4100412
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.44884(5) 0.21874(2) 0.39176(3) 0.02559(16) Uani 1 1 d . . .
Na1 Na -0.0377(2) 0.05113(11) 0.36715(12) 0.0427(6) Uani 1 1 d . . .
Na2 Na -0.0285(2) 0.13428(10) 0.52994(12) 0.0416(6) Uani 1 1 d . . .
Na3 Na -0.0059(4) 0.30305(16) 0.59521(19) 0.0993(12) Uani 1 1 d . . .
N11 N 0.4390(4) 0.1711(2) 0.2640(2) 0.0258(9) Uani 1 1 d . . .
O11 O 0.3038(4) 0.11868(17) 0.37422(19) 0.0325(8) Uani 1 1 d . . .
O12 O 0.1745(5) 0.0520(3) 0.2998(2) 0.0798(17) Uani 1 1 d . . .
O13 O 0.6088(4) 0.26838(17) 0.30785(19) 0.0357(9) Uani 1 1 d . . .
O14 O 0.6776(5) 0.2903(2) 0.1935(2) 0.0552(12) Uani 1 1 d . . .
C12 C 0.5056(5) 0.2032(2) 0.2099(3) 0.0297(12) Uani 1 1 d . . .
C13 C 0.4802(6) 0.1896(3) 0.1358(3) 0.0376(13) Uani 1 1 d . . .
H13 H 0.5292 0.2123 0.0995 0.045 Uiso 1 1 calc R . .
C14 C 0.3797(6) 0.1410(3) 0.1171(3) 0.0415(14) Uani 1 1 d . . .
H14 H 0.3591 0.1309 0.0676 0.050 Uiso 1 1 calc R . .
C15 C 0.3093(6) 0.1071(3) 0.1733(3) 0.0390(14) Uani 1 1 d . . .
H15 H 0.2421 0.0738 0.1620 0.047 Uiso 1 1 calc R . .
C16 C 0.3416(5) 0.1241(2) 0.2452(3) 0.0280(12) Uani 1 1 d . . .
C17 C 0.2667(6) 0.0954(3) 0.3113(3) 0.0374(13) Uani 1 1 d . . .
C18 C 0.6063(6) 0.2584(3) 0.2376(3) 0.0344(13) Uani 1 1 d . . .
N21 N 0.4198(4) 0.3467(2) 0.3862(2) 0.0312(10) Uani 1 1 d . . .
O21 O 0.2456(4) 0.25993(18) 0.3246(2) 0.0386(9) Uani 1 1 d . . .
O22 O 0.1241(5) 0.3445(2) 0.2694(3) 0.0641(13) Uani 1 1 d . . .
O23 O 0.6071(4) 0.28373(18) 0.46770(19) 0.0356(9) Uani 1 1 d . . .
O24 O 0.7032(5) 0.3850(2) 0.5033(3) 0.0748(15) Uani 1 1 d . . .
C22 C 0.5152(6) 0.3882(3) 0.4190(3) 0.0380(13) Uani 1 1 d . . .
C23 C 0.5142(6) 0.4603(2) 0.4078(3) 0.0600(19) Uani 1 1 d . . .
H23 H 0.5800 0.4886 0.4312 0.072 Uiso 1 1 calc R . .
C24 C 0.4141(6) 0.4886(2) 0.3613(3) 0.069(2) Uani 1 1 d R . .
H24 H 0.4122 0.5364 0.3524 0.082 Uiso 1 1 calc R . .
C25 C 0.3169(7) 0.4459(3) 0.3281(4) 0.0536(17) Uani 1 1 d . . .
H25 H 0.2480 0.4644 0.2971 0.064 Uiso 1 1 calc R . .
C26 C 0.3229(6) 0.3746(3) 0.3416(3) 0.0365(13) Uani 1 1 d . . .
C27 C 0.2215(6) 0.3232(3) 0.3088(3) 0.0391(14) Uani 1 1 d . . .
C28 C 0.6191(6) 0.3503(3) 0.4673(3) 0.0448(15) Uani 1 1 d . . .
N31 N 0.4701(4) 0.1470(2) 0.5063(2) 0.0267(9) Uani 1 1 d . . .
O31 O 0.6381(4) 0.13812(18) 0.39709(18) 0.0355(9) Uani 1 1 d . . .
O32 O 0.7814(4) 0.06650(18) 0.4585(2) 0.0367(9) Uani 1 1 d . . .
O33 O 0.2813(3) 0.24083(18) 0.48235(19) 0.0349(9) Uani 1 1 d . . .
O34 O 0.1607(4) 0.20709(18) 0.57997(19) 0.0384(9) Uani 1 1 d . . .
C32 C 0.5743(5) 0.1016(2) 0.5153(3) 0.0277(11) Uani 1 1 d . . .
C33 C 0.5845(6) 0.0585(3) 0.5764(3) 0.0412(14) Uani 1 1 d . . .
H33 H 0.6571 0.0271 0.5818 0.049 Uiso 1 1 calc R . .
C34 C 0.4846(6) 0.0630(3) 0.6296(3) 0.0484(16) Uani 1 1 d . . .
H34 H 0.4897 0.0345 0.6713 0.058 Uiso 1 1 calc R . .
C35 C 0.3774(6) 0.1100(3) 0.6202(3) 0.0387(14) Uani 1 1 d . . .
H35 H 0.3091 0.1137 0.6551 0.046 Uiso 1 1 calc R . .
C36 C 0.3747(5) 0.1511(2) 0.5579(3) 0.0272(11) Uani 1 1 d . . .
C37 C 0.2617(5) 0.2039(3) 0.5399(3) 0.0297(12) Uani 1 1 d . . .
C38 C 0.6731(5) 0.1009(2) 0.4518(3) 0.0290(12) Uani 1 1 d . . .
O41 O 0.1244(4) 0.05549(16) 0.47452(19) 0.0346(9) Uani 1 1 d . . .
H41A H 0.1851 0.0759 0.4443 0.050 Uiso 1 1 d . . .
H41B H 0.1617 0.0128 0.4888 0.050 Uiso 1 1 d . . .
O42 O 0.0053(4) 0.17676(19) 0.4037(2) 0.0532(11) Uani 1 1 d . . .
H42A H -0.0454 0.2140 0.3915 0.050 Uiso 1 1 d . . .
H42B H 0.1101 0.1943 0.4014 0.050 Uiso 1 1 d . . .
O43 O 0.0001(4) -0.07600(19) 0.3503(2) 0.0492(11) Uani 1 1 d . . .
O44 O -0.2014(5) 0.0903(3) 0.2781(2) 0.0785(15) Uani 1 1 d . . .
O45 O -0.1872(4) 0.22128(19) 0.56000(19) 0.0431(9) Uani 1 1 d . . .
H45A H -0.2216 0.2215 0.6020 0.050 Uiso 1 1 d . . .
H45B H -0.2360 0.2415 0.5218 0.050 Uiso 1 1 d . . .
O46 O 0.0127(8) 0.2888(3) 0.7168(4) 0.125(2) Uani 1 1 d . . .
O47 O 0.0702(5) 0.3426(2) 0.4819(3) 0.0766(15) Uani 1 1 d . . .
H47A H 0.1429 0.3711 0.5025 0.050 Uiso 1 1 d . . .
H47B H 0.0672 0.3549 0.4429 0.050 Uiso 1 1 d . . .
O48 O -0.1278(7) 0.4031(3) 0.6267(3) 0.124(3) Uani 1 1 d . . .
O49 O 0.7883(8) 0.0840(3) 0.7507(4) 0.126(2) Uani 1 1 d . . .
O50 O 0.0354(13) 0.5258(6) 0.6255(7) 0.260(6) Uani 1 1 d . . .
O51 O 0.1219(5) 0.6995(3) 0.6427(3) 0.0858(16) Uani 1 1 d . . .
O52 O 0.8190(9) 0.5221(4) 0.4820(5) 0.177(4) Uani 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y1 O33 2.376(3) . ?
Y1 O23 2.380(3) . ?
Y1 O31 2.398(3) . ?
Y1 O11 2.394(3) . ?
Y1 O13 2.397(3) . ?
Y1 O21 2.415(3) . ?
Y1 N21 2.470(4) . ?
Y1 N11 2.482(4) . ?
Y1 N31 2.488(4) . ?
Na1 O44 2.350(5) . ?
Na1 O12 2.420(5) . ?
Na1 O32 2.460(4) 1_455 ?
Na1 O41 2.462(4) . ?
Na1 O43 2.485(4) . ?
Na1 O42 2.528(4) . ?
Na1 Na2 3.344(3) . ?
Na1 Na2 4.054(3) 3_556 ?
Na1 H41A 2.5796 . ?
Na2 O45 2.343(4) . ?
Na2 O41 2.359(4) . ?
Na2 O43 2.443(4) 3_556 ?
Na2 O34 2.456(4) . ?
Na2 O42 2.453(5) . ?
Na2 O32 2.572(4) 1_455 ?
Na2 C37 3.113(5) . ?
Na2 Na3 3.448(4) . ?
Na2 Na1 4.054(3) 3_556 ?
Na3 O46 2.216(7) . ?
Na3 O48 2.331(6) . ?
Na3 O47 2.323(6) . ?
Na3 O45 2.425(5) . ?
Na3 O34 2.469(5) . ?
Na3 H45A 2.6158 . ?
Na3 H47A 2.5940 . ?
N11 C16 1.341(6) . ?
N11 C12 1.338(6) . ?
O11 C17 1.263(6) . ?
O12 C17 1.234(6) . ?
O13 C18 1.283(6) . ?
O14 C18 1.233(6) . ?
C12 C13 1.379(7) . ?
C12 C18 1.515(7) . ?
C13 C14 1.382(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.400(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.367(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.519(7) . ?
N21 C26 1.331(7) . ?
N21 C22 1.345(7) . ?
O21 C27 1.267(6) . ?
O22 C27 1.234(6) . ?
O23 C28 1.281(6) . ?
O24 C28 1.225(7) . ?
C22 C23 1.397(7) . ?
C22 C28 1.499(8) . ?
C23 C24 1.3764 . ?
C23 H23 0.9300 . ?
C24 C25 1.373(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.501(8) . ?
N31 C32 1.340(6) . ?
N31 C36 1.334(6) . ?
O31 C38 1.258(6) . ?
O32 C38 1.242(6) . ?
O32 Na1 2.460(4) 1_655 ?
O32 Na2 2.572(4) 1_655 ?
O33 C37 1.277(6) . ?
O34 C37 1.235(6) . ?
C32 C33 1.379(7) . ?
C32 C38 1.515(7) . ?
C33 C34 1.387(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.382(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.375(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.519(7) . ?
O41 H41A 0.9032 . ?
O41 H41B 0.9282 . ?
O42 H42A 0.8906 . ?
O42 H42B 1.0716 . ?
O43 Na2 2.443(4) 3_556 ?
O45 H45A 0.8377 . ?
O45 H45B 0.9116 . ?
O47 H47A 0.9583 . ?
O47 H47B 0.7427 . ?
