#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:42:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178750 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/04/4100429.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_4100429
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety
'(C41 H57 N11 O6) 2+, (Cl)2 1-, (H2 O)5, (C2 H3 N)4'
_chemical_formula_sum            'C49 H79 Cl2 N15 O11'
_chemical_formula_weight         1125.17
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.961(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.422(11)
_cell_length_b                   20.991(9)
_cell_length_c                   11.102(4)
_cell_measurement_temperature    100(2)
_cell_volume                     5724(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.306
_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      'C 2/m'
_cod_database_code               4100429
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
O1 O 0.23227(9) 0.33272(9) 0.61094(19) 0.0311(5) Uani 1 1 d . . .
O2 O 0.40466(8) 0.33223(9) 0.4832(2) 0.0316(5) Uani 1 1 d . . .
O3 O 0.26767(8) 0.33280(9) -0.04116(19) 0.0274(5) Uani 1 1 d . . .
N1 N 0.15391(9) 0.29015(10) 0.1622(2) 0.0192(5) Uani 1 1 d . . .
C2 C 0.12794(11) 0.32470(13) 0.2534(2) 0.0214(6) Uani 1 1 d . . .
H2A H 0.1423 0.3687 0.2653 0.026 Uiso 1 1 calc R . .
H2B H 0.0881 0.3274 0.2166 0.026 Uiso 1 1 calc R . .
C3 C 0.13842(12) 0.29235(13) 0.3797(3) 0.0243(6) Uani 1 1 d . . .
H3A H 0.1774 0.2808 0.4092 0.029 Uiso 1 1 calc R . .
H3B H 0.1167 0.2527 0.3722 0.029 Uiso 1 1 calc R . .
C4 C 0.12297(12) 0.33703(14) 0.4739(3) 0.0267(6) Uani 1 1 d . . .
H4A H 0.0855 0.3529 0.4383 0.032 Uiso 1 1 calc R . .
H4B H 0.1230 0.3126 0.5502 0.032 Uiso 1 1 calc R . .
N5 N 0.15968(10) 0.39165(11) 0.5082(2) 0.0253(5) Uani 1 1 d . . .
H5 H 0.1476 0.4300 0.4838 0.030 Uiso 1 1 calc R . .
C6 C 0.21131(12) 0.38452(13) 0.5760(3) 0.0244(6) Uani 1 1 d . . .
C7 C 0.24317(11) 0.44537(13) 0.6088(2) 0.0233(6) Uani 1 1 d . . .
N8 N 0.21605(13) 0.5000 0.5757(3) 0.0231(7) Uani 1 2 d S . .
C9 C 0.29808(12) 0.44333(15) 0.6725(3) 0.0284(7) Uani 1 1 d . . .
H9 H 0.3162 0.4037 0.6934 0.034 Uiso 1 1 calc R . .
C10 C 0.32572(17) 0.5000 0.7047(4) 0.0308(9) Uani 1 2 d S . .
H10 H 0.3632 0.5000 0.7484 0.037 Uiso 1 2 calc SR . .
C11 C 0.21520(10) 0.28394(12) 0.2136(3) 0.0208(6) Uani 1 1 d . . .
H11A H 0.2226 0.2514 0.2803 0.025 Uiso 1 1 calc R . .
H11B H 0.2308 0.2683 0.1461 0.025 Uiso 1 1 calc R . .
C12 C 0.24437(11) 0.34498(12) 0.2658(3) 0.0213(6) Uani 1 1 d . . .
H12A H 0.2326 0.3587 0.3401 0.026 Uiso 1 1 calc R . .
H12B H 0.2353 0.3792 0.2025 0.026 Uiso 1 1 calc R . .
C13 C 0.30551(11) 0.33270(13) 0.3013(3) 0.0250(6) Uani 1 1 d . . .
H13A H 0.3139 0.2958 0.3586 0.030 Uiso 1 1 calc R . .
H13B H 0.3175 0.3222 0.2255 0.030 Uiso 1 1 calc R . .
N14 N 0.33501(9) 0.38850(11) 0.3615(2) 0.0225(5) Uani 1 1 d . . .
H14 H 0.3211 0.4266 0.3410 0.027 Uiso 1 1 calc R . .
C15 C 0.38234(11) 0.38328(13) 0.4466(3) 0.0240(6) Uani 1 1 d . . .
C16 C 0.40862(11) 0.44574(13) 0.4992(3) 0.0234(6) Uani 1 1 d . . .
N17 N 0.38516(12) 0.5000 0.4513(3) 0.0212(7) Uani 1 2 d S . .
C18 C 0.45592(12) 0.44334(14) 0.5963(3) 0.0312(7) Uani 1 1 d . . .
H18 H 0.4713 0.4036 0.6283 0.037 Uiso 1 1 calc R . .
C19 C 0.47999(18) 0.5000 0.6449(4) 0.0348(10) Uani 1 2 d S . .
H19 H 0.5125 0.5000 0.7106 0.042 Uiso 1 2 calc SR . .
C20 C 0.13967(11) 0.32852(12) 0.0421(2) 0.0206(6) Uani 1 1 d . . .
H20A H 0.1004 0.3391 0.0210 0.025 Uiso 1 1 calc R . .
H20B H 0.1603 0.3691 0.0558 0.025 Uiso 1 1 calc R . .
C21 C 0.15207(11) 0.29392(12) -0.0676(2) 0.0224(6) Uani 1 1 d . . .
H21A H 0.1231 0.2623 -0.1007 0.027 Uiso 1 1 calc R . .
H21B H 0.1869 0.2707 -0.0387 0.027 Uiso 1 1 calc R . .
C22 C 0.15590(12) 0.33985(13) -0.1718(3) 0.0240(6) Uani 1 1 d . . .
H22A H 0.1679 0.3159 -0.2367 0.029 Uiso 1 1 calc R . .
H22B H 0.1192 0.3571 -0.2105 0.029 Uiso 1 1 calc R . .
N23 N 0.19325(9) 0.39277(10) -0.1294(2) 0.0220(5) Uani 1 1 d . . .
H23 H 0.1808 0.4318 -0.1456 0.026 Uiso 1 1 calc R . .
C24 C 0.24542(11) 0.38506(13) -0.0673(3) 0.0216(6) Uani 1 1 d . . .
C25 C 0.27647(11) 0.44579(13) -0.0265(2) 0.0210(6) Uani 1 1 d . . .
N26 N 0.24939(12) 0.5000 -0.0621(3) 0.0195(7) Uani 1 2 d S . .
C27 C 0.33019(11) 0.44306(13) 0.0454(3) 0.0251(6) Uani 1 1 d . . .
H27 H 0.3479 0.4034 0.0685 0.030 Uiso 1 1 calc R . .
C28 C 0.35672(17) 0.5000 0.0819(4) 0.0296(9) Uani 1 2 d S . .
H28 H 0.3932 0.5000 0.1320 0.036 Uiso 1 2 calc SR . .
C29 C 0.12976(11) 0.22436(12) 0.1383(3) 0.0226(6) Uani 1 1 d . . .
H29A H 0.0911 0.2276 0.0942 0.034 Uiso 1 1 d R . .
H29B H 0.1334 0.2024 0.2179 0.034 Uiso 1 1 d R . .
H29C H 0.1490 0.2003 0.0872 0.034 Uiso 1 1 d R . .
Cl1 Cl 0.08999(6) 0.5000 0.31029(14) 0.0545(4) Uani 1 2 d S . .
Cl2 Cl 0.0000 0.69918(8) 0.0000 0.0587(4) Uani 1 2 d S . .
N1S N 0.56307(14) 0.64251(19) 0.8013(4) 0.0616(10) Uani 1 1 d . . .
C2S C 0.54335(15) 0.6861(2) 0.7468(4) 0.0507(10) Uani 1 1 d . . .
C3S C 0.51836(16) 0.7408(2) 0.6778(5) 0.0594(12) Uani 1 1 d . . .
H3S1 H 0.5424 0.7579 0.6295 0.089 Uiso 1 1 d R . .
H3S2 H 0.5121 0.7733 0.7358 0.089 Uiso 1 1 d R . .
H3S3 H 0.4835 0.7284 0.6211 0.089 Uiso 1 1 d R . .
O1T O 0.25690(13) 0.5000 0.3015(3) 0.0388(8) Uani 1 2 d S . .
H1TA H 0.2269 0.5000 0.2371 0.047 Uiso 1 2 d SR . .
H1TB H 0.2463 0.5000 0.3728 0.047 Uiso 1 2 d SR . .
O2T O 0.10168(9) 0.5000 -0.1585(3) 0.0255(7) Uani 1 2 d S . .
H2T H 0.0749 0.4708 -0.1720 0.031 Uiso 1 1 d R . .
O3T O 0.15830(15) 0.5000 0.1229(4) 0.0498(9) Uani 1 2 d S . .
H3TA H 0.1335 0.5000 0.1678 0.060 Uiso 1 2 d SR . .
H3TB H 0.1419 0.5000 0.0407 0.060 Uiso 1 2 d SR . .
O4T O -0.01286(17) 0.59674(19) 0.2047(4) 0.0980(13) Uani 1 1 d . . .
H4TA H 0.0153 0.5702 0.2339 0.118 Uiso 1 1 d R . .
H4TB H -0.0093 0.6256 0.1473 0.118 Uiso 1 1 d 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
O1 C6 1.229(3) . ?
O2 C15 1.231(3) . ?
O3 C24 1.234(3) . ?
N1 C29 1.507(3) . ?
N1 C20 1.520(3) . ?
N1 C11 1.520(3) . ?
N1 C2 1.528(3) . ?
C2 C3 1.518(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.529(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N5 1.465(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N5 C6 1.342(4) . ?
N5 H5 0.8800 . ?
C6 C7 1.506(4) . ?
C7 N8 1.339(3) . ?
C7 C9 1.393(4) . ?
N8 C7 1.339(3) 6_565 ?
C9 C10 1.381(4) . ?
C9 H9 0.9500 . ?
C10 C9 1.381(4) 6_565 ?
C10 H10 0.9500 . ?
C11 C12 1.518(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.523(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N14 1.457(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
N14 C15 1.329(4) . ?
N14 H14 0.8800 . ?
C15 C16 1.518(4) . ?
C16 N17 1.331(3) . ?
C16 C18 1.393(4) . ?
N17 C16 1.331(3) 6_565 ?
C18 C19 1.382(4) . ?
C18 H18 0.9500 . ?
C19 C18 1.382(4) 6_565 ?
C19 H19 0.9500 . ?
C20 C21 1.519(4) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.528(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N23 1.458(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
N23 C24 1.338(4) . ?
N23 H23 0.8800 . ?
C24 C25 1.506(4) . ?
C25 N26 1.336(3) . ?
C25 C27 1.394(4) . ?
N26 C25 1.336(3) 6_565 ?
C27 C28 1.381(3) . ?
C27 H27 0.9500 . ?
C28 C27 1.381(3) 6_565 ?
C28 H28 0.9500 . ?
C29 H29A 0.9801 . ?
C29 H29B 0.9801 . ?
C29 H29C 0.9801 . ?
N1S C2S 1.141(5) . ?
C2S C3S 1.433(6) . ?
C3S H3S1 0.9802 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
O1T H1TA 0.9000 . ?
O1T H1TB 0.8998 . ?
O2T H2T 0.9000 . ?
O3T H3TA 0.9001 . ?
O3T H3TB 0.9000 . ?
O4T H4TA 0.9000 . ?
O4T H4TB 0.9001 . ?
