#------------------------------------------------------------------------------
#$Date: 2016-03-21 02:18:56 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178380 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/02/4020206.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_4020206
loop_
_publ_author_name
'Carla Bazzicalupi'
'Andrea Bencini'
'Antonio Bianchi'
'Lucia Borsari'
'Claudia Giorgi'
'Barbara Valtancoli'
'Carmen Anda'
'Antoni Llobet'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              4257
_journal_page_last               4266
_journal_paper_doi               10.1021/jo048142p
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety
;
2(C30 H60 N13), Cl12 Na6 O48, 6(Cl O4), 2(Cl), Na
;
_chemical_formula_sum            'C60 H120 Cl20 N26 Na7 O72'
_chemical_formula_weight         3227.76
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   21.670(2)
_cell_length_b                   21.670(2)
_cell_length_c                   23.534(2)
_cell_measurement_temperature    100(2)
_cell_volume                     9570.3(15)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.680
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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      'R -3'
_cod_database_code               4020206
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Cl1 Cl 0.58149(10) 0.07027(9) 0.15302(8) 0.0317(6) Uani 1 1 d . . .
O11 O 0.6461(3) 0.0749(4) 0.1380(3) 0.0621(19) Uani 1 1 d . . .
O12 O 0.5876(4) 0.1377(4) 0.1494(6) 0.143(5) Uani 1 1 d . . .
O13 O 0.5217(4) 0.0198(5) 0.1195(3) 0.077(2) Uani 1 1 d . . .
O14 O 0.5664(4) 0.0496(6) 0.2106(4) 0.108(3) Uani 1 1 d . . .
Cl2 Cl 0.38487(9) -0.17658(10) 0.08856(8) 0.0286(6) Uani 1 1 d . . .
O21 O 0.3518(3) -0.1339(3) 0.0946(2) 0.0348(14) Uani 1 1 d . . .
O22 O 0.4305(3) -0.1533(3) 0.0395(2) 0.0426(15) Uani 1 1 d . . .
O23 O 0.3289(3) -0.2501(3) 0.0795(3) 0.0428(15) Uani 1 1 d . . .
O24 O 0.4242(3) -0.1730(4) 0.1382(3) 0.0501(16) Uani 1 1 d . . .
O31B O 0.7444(10) 0.2793(10) 0.3106(8) 0.051(5) Uani 0.33 1 d P . .
Cl3 Cl 0.80344(16) 0.25815(13) 0.27818(10) 0.0630(8) Uani 1 1 d . . .
O31A O 0.8626(5) 0.2452(5) 0.2559(4) 0.051(2) Uani 0.67 1 d P . .
O32 O 0.8277(5) 0.3244(5) 0.2522(4) 0.092(3) Uani 1 1 d . . .
O33 O 0.7437(5) 0.2034(6) 0.2523(6) 0.145(5) Uani 1 1 d . . .
O34 O 0.8154(9) 0.2565(9) 0.3343(5) 0.171(6) Uani 1 1 d . . .
Cl4 Cl 0.6667 0.3333 0.2122(2) 0.0734(14) Uani 1 3 d S . .
Na1 Na 0.3333 -0.3333 0.1667 0.044(2) Uani 1 6 d S . .
Na2 Na 0.6220(2) 0.2003(2) 0.25500(17) 0.0640(12) Uani 1 1 d . . .
N1 N 0.3333 -0.3333 -0.0852(4) 0.016(2) Uani 1 3 d S . .
C1 C 0.3995(3) -0.2680(3) -0.0641(3) 0.0173(15) Uani 1 1 d . . .
H1A H 0.4093 -0.2759 -0.0254 0.021 Uiso 1 1 calc R . .
H1B H 0.3915 -0.2278 -0.0640 0.021 Uiso 1 1 calc R . .
C2 C 0.4633(3) -0.2509(4) -0.1014(3) 0.0197(16) Uani 1 1 d . . .
H2A H 0.4617 -0.2947 -0.1128 0.024 Uiso 1 1 calc R . .
H2B H 0.4620 -0.2263 -0.1355 0.024 Uiso 1 1 calc R . .
N2 N 0.5294(3) -0.2055(3) -0.0696(2) 0.0170(13) Uani 1 1 d . . .
C3 C 0.5893(4) -0.1637(4) -0.1086(3) 0.0234(16) Uani 1 1 d . . .
H3A H 0.5872 -0.1936 -0.1401 0.028 Uiso 1 1 calc R . .
H3B H 0.6339 -0.1479 -0.0888 0.028 Uiso 1 1 calc R . .
C4 C 0.5869(4) -0.0995(4) -0.1312(3) 0.0282(18) Uani 1 1 d . . .
H4A H 0.6291 -0.0703 -0.1539 0.034 Uiso 1 1 calc R . .
H4B H 0.5454 -0.1150 -0.1553 0.034 Uiso 1 1 calc R . .
N3 N 0.5836(3) -0.0569(3) -0.0823(3) 0.0268(15) Uani 1 1 d . . .
C5 C 0.6544(4) -0.0074(4) -0.0557(3) 0.0319(19) Uani 1 1 d . . .
H5A H 0.6815 -0.0316 -0.0505 0.038 Uiso 1 1 calc R . .
H5B H 0.6816 0.0336 -0.0800 0.038 Uiso 1 1 calc R . .
C6 C 0.6405(5) 0.0158(4) 0.0008(4) 0.040(2) Uani 1 1 d . . .
H6A H 0.6854 0.0465 0.0197 0.048 Uiso 1 1 calc R . .
H6B H 0.6163 0.0428 -0.0051 0.048 Uiso 1 1 calc R . .
N4 N 0.5963(3) -0.0464(3) 0.0366(2) 0.0254(15) Uani 1 1 d . . .
C7 C 0.6382(4) -0.0654(4) 0.0744(3) 0.0319(19) Uani 1 1 d . . .
H7A H 0.6612 -0.0291 0.1034 0.038 Uiso 1 1 calc R . .
H7B H 0.6750 -0.0678 0.0527 0.038 Uiso 1 1 calc R . .
C8 C 0.5907(4) -0.1361(4) 0.1019(3) 0.0288(18) Uani 1 1 d . . .
H8A H 0.5592 -0.1316 0.1288 0.035 Uiso 1 1 calc R . .
H8B H 0.6193 -0.1517 0.1224 0.035 Uiso 1 1 calc R . .
N5 N 0.5470(3) -0.1904(3) 0.0567(2) 0.0213(14) Uani 1 1 d . . .
C9 C 0.5902(4) -0.2092(4) 0.0184(3) 0.0234(17) Uani 1 1 d . . .
H9A H 0.6053 -0.2382 0.0389 0.028 Uiso 1 1 calc R . .
H9B H 0.6325 -0.1660 0.0060 0.028 Uiso 1 1 calc R . .
C10 C 0.5466(4) -0.2494(3) -0.0324(3) 0.0224(16) Uani 1 1 d . . .
H10A H 0.5727 -0.2670 -0.0541 0.027 Uiso 1 1 calc R . .
H10B H 0.5026 -0.2903 -0.0194 0.027 Uiso 1 1 calc R . .
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
Cl1 O11 1.398(6) . ?
Cl1 O12 1.402(8) . ?
Cl1 O14 1.414(9) . ?
Cl1 O13 1.442(7) . ?
O12 Na2 2.749(15) . ?
Cl2 O24 1.424(6) . ?
Cl2 O21 1.432(5) . ?
Cl2 O22 1.437(6) . ?
Cl2 O23 1.457(6) . ?
O23 Na1 2.766(6) . ?
O31B Cl3 1.737(18) . ?
O31B Na2 2.388(18) 18_545 ?
O31B Na2 2.67(2) . ?
O31B Na2 2.996(18) 2_655 ?
Cl3 O34 1.351(11) . ?
Cl3 O33 1.386(11) . ?
Cl3 O32 1.398(8) . ?
Cl3 O31A 1.536(9) . ?
O32 Na2 2.470(9) 2_655 ?
O33 Na2 2.604(13) . ?
O34 Na2 2.533(13) 18_545 ?
Cl4 Na2 2.734(5) 2_655 ?
Cl4 Na2 2.734(5) 3_665 ?
Cl4 Na2 2.734(5) . ?
Na1 O23 2.766(6) 3_655 ?
Na1 O23 2.766(6) 2_545 ?
Na1 O23 2.766(6) 13_545 ?
Na1 O23 2.766(6) 14 ?
Na1 O23 2.766(6) 15_445 ?
Na2 O31B 2.388(18) 17 ?
Na2 O32 2.470(9) 3_665 ?
Na2 O34 2.533(13) 17 ?
Na2 O31B 2.996(18) 3_665 ?
N1 C1 1.508(7) 2_545 ?
N1 C1 1.508(7) . ?
N1 C1 1.508(7) 3_655 ?
C1 C2 1.518(9) . ?
C2 N2 1.474(9) . ?
N2 C3 1.474(9) . ?
N2 C10 1.471(9) . ?
C3 C4 1.513(10) . ?
C4 N3 1.501(9) . ?
N3 C5 1.501(10) . ?
C5 C6 1.505(11) . ?
C6 N4 1.468(10) . ?
N4 C7 1.469(9) . ?
C7 C8 1.499(11) . ?
C8 N5 1.516(9) . ?
N5 C9 1.496(9) . ?
C9 C10 1.502(10) . ?
