#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:41:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178748 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/02/4100223.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_4100223
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0522938
_journal_year                    2005
_chemical_formula_moiety
'C45 H47 N7 O6 2+, O4 S 2-, 3(C H2 Cl2), H2 O'
_chemical_formula_sum            'C48 H55 Cl6 N7 O7 S'
_chemical_formula_weight         1086.75
_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                 96.607(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4908(14)
_cell_length_b                   19.0632(17)
_cell_length_c                   20.867(2)
_cell_measurement_temperature    120(2)
_cell_volume                     5330.9(9)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.354
_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               4100223
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
S1 S 0.03552(6) 0.41649(4) 0.29444(4) 0.02973(19) Uani 1 1 d . . .
O1 O 0.01006(18) 0.40063(15) 0.35883(11) 0.0447(6) Uani 1 1 d . . .
O2 O 0.08142(18) 0.48835(12) 0.29535(11) 0.0377(5) Uani 1 1 d . . .
O3 O -0.05174(17) 0.41549(13) 0.24624(11) 0.0369(5) Uani 1 1 d . . .
O4 O 0.11149(17) 0.36612(11) 0.27652(11) 0.0339(5) Uani 1 1 d . . .
N1 N 0.0670(2) 0.56740(15) 0.40174(14) 0.0287(6) Uani 1 1 d . . .
C2 C 0.1518(2) 0.58524(16) 0.43496(15) 0.0302(7) Uani 1 1 d . . .
H2A H 0.1490 0.6123 0.4729 0.036 Uiso 1 1 calc R . .
C3 C 0.2456(2) 0.56718(17) 0.41829(15) 0.0310(7) Uani 1 1 d . . .
N4 N 0.2611(2) 0.52364(15) 0.36790(13) 0.0301(6) Uani 1 1 d . . .
C5 C 0.3599(2) 0.51275(18) 0.36733(15) 0.0312(7) Uani 1 1 d . . .
C6 C 0.4117(2) 0.55133(18) 0.41776(16) 0.0338(7) Uani 1 1 d . . .
C7 C 0.3405(2) 0.58577(18) 0.45018(16) 0.0359(7) Uani 1 1 d . . .
C8 C 0.3994(2) 0.46298(17) 0.32092(15) 0.0310(7) Uani 1 1 d . . .
H8A H 0.4712 0.4748 0.3193 0.037 Uiso 1 1 calc R . .
C9 C 0.3463(2) 0.47386(17) 0.25430(15) 0.0301(7) Uani 1 1 d . . .
N10 N 0.2688(2) 0.43388(15) 0.23016(13) 0.0301(6) Uani 1 1 d . . .
C11 C 0.2339(2) 0.45826(17) 0.16915(15) 0.0305(7) Uani 1 1 d . . .
C12 C 0.2948(2) 0.51525(17) 0.15500(15) 0.0329(7) Uani 1 1 d . . .
C13 C 0.3646(3) 0.52535(18) 0.20960(16) 0.0351(7) Uani 1 1 d . . .
C14 C 0.1550(2) 0.42772(16) 0.12942(15) 0.0296(7) Uani 1 1 d . . .
H14A H 0.1399 0.4466 0.0873 0.035 Uiso 1 1 calc R . .
N15 N 0.1001(2) 0.37520(14) 0.14553(14) 0.0297(6) Uani 1 1 d . . .
C16 C 0.0184(2) 0.34862(16) 0.10259(14) 0.0283(7) Uani 1 1 d . . .
C17 C -0.0657(2) 0.39008(17) 0.08582(15) 0.0305(7) Uani 1 1 d . . .
C18 C -0.1424(3) 0.36423(18) 0.04188(16) 0.0370(8) Uani 1 1 d . . .
H18A H -0.2007 0.3916 0.0306 0.044 Uiso 1 1 calc R . .
C19 C -0.1338(3) 0.29852(18) 0.01461(17) 0.0393(8) Uani 1 1 d . . .
H19A H -0.1850 0.2818 -0.0167 0.047 Uiso 1 1 calc R . .
C20 C -0.0512(3) 0.25717(18) 0.03272(16) 0.0376(8) Uani 1 1 d . . .
H20A H -0.0465 0.2118 0.0144 0.045 Uiso 1 1 calc R . .
C21 C 0.0247(3) 0.28153(17) 0.07747(16) 0.0342(7) Uani 1 1 d . . .
H21A H 0.0807 0.2526 0.0909 0.041 Uiso 1 1 calc R . .
N22 N -0.0717(2) 0.45833(14) 0.11259(14) 0.0310(6) Uani 1 1 d . . .
C23 C -0.0904(2) 0.51560(17) 0.07576(15) 0.0307(7) Uani 1 1 d . . .
O23 O -0.10801(19) 0.51416(12) 0.01673(10) 0.0377(6) Uani 1 1 d . . .
C24 C -0.0889(2) 0.58451(17) 0.11054(15) 0.0303(7) Uani 1 1 d . . .
N25 N -0.09902(19) 0.58419(14) 0.17399(12) 0.0295(6) Uani 1 1 d . . .
C26 C -0.1027(2) 0.64726(17) 0.20251(15) 0.0311(7) Uani 1 1 d . . .
C27 C -0.0936(3) 0.71067(18) 0.17135(16) 0.0377(8) Uani 1 1 d . . .
H27A H -0.0974 0.7539 0.1936 0.045 Uiso 1 1 calc R . .
C28 C -0.0786(3) 0.70932(18) 0.10656(17) 0.0403(8) Uani 1 1 d . . .
H28A H -0.0691 0.7516 0.0840 0.048 Uiso 1 1 calc R . .
C29 C -0.0778(3) 0.64543(17) 0.07578(16) 0.0363(8) Uani 1 1 d . . .
H29A H -0.0697 0.6431 0.0312 0.044 Uiso 1 1 calc R . .
C30 C -0.1179(3) 0.64949(18) 0.27314(16) 0.0342(7) Uani 1 1 d . . .
O30 O -0.1475(2) 0.70334(13) 0.29639(12) 0.0522(7) Uani 1 1 d . . .
N31 N -0.0980(2) 0.58960(15) 0.30683(13) 0.0309(6) Uani 1 1 d . . .
C32 C -0.1105(2) 0.58717(17) 0.37404(15) 0.0293(7) Uani 1 1 d . . .
C33 C -0.0289(2) 0.57867(15) 0.42119(14) 0.0265(6) Uani 1 1 d . . .
C34 C -0.0423(2) 0.58110(16) 0.48603(15) 0.0290(7) Uani 1 1 d . . .
H34A H 0.0129 0.5737 0.5179 0.035 Uiso 1 1 calc R . .
C35 C -0.1356(2) 0.59425(17) 0.50451(15) 0.0328(7) Uani 1 1 d . . .
H35A H -0.1443 0.5970 0.5490 0.039 Uiso 1 1 calc R . .
C36 C -0.2168(3) 0.6034(2) 0.45789(17) 0.0389(8) Uani 1 1 d . . .
H36A H -0.2810 0.6125 0.4705 0.047 Uiso 1 1 calc R . .
C37 C -0.2042(2) 0.59936(19) 0.39321(16) 0.0378(8) Uani 1 1 d . . .
H37A H -0.2602 0.6050 0.3616 0.045 Uiso 1 1 calc R . .
C38 C 0.5234(2) 0.5549(2) 0.43275(18) 0.0425(8) Uani 1 1 d . . .
H38A H 0.5546 0.5253 0.4023 0.064 Uiso 1 1 calc R . .
H38B H 0.5428 0.5382 0.4768 0.064 Uiso 1 1 calc R . .
H38C H 0.5456 0.6035 0.4289 0.064 Uiso 1 1 calc R . .
C39 C 0.3606(3) 0.6381(2) 0.5036(2) 0.0579(12) Uani 1 1 d . B .
H39A H 0.4165 0.6210 0.5345 0.069 Uiso 1 1 calc R . .
H39B H 0.3009 0.6420 0.5268 0.069 Uiso 1 1 calc R . .
C40 C 0.3866(6) 0.7102(3) 0.4795(4) 0.104(2) Uani 1 1 d . . .
H40C H 0.3685 0.7439 0.5123 0.125 Uiso 0.40 1 calc PR A 2
H40D H 0.4603 0.7113 0.4818 0.125 Uiso 0.40 1 calc PR A 2
H40A H 0.3374 0.7260 0.4457 0.125 Uiso 0.60 1 d PR A 1
H40B H 0.4479 0.7037 0.4609 0.125 Uiso 0.60 1 d PR A 1
C41 C 0.4073(8) 0.7640(6) 0.5263(9) 0.174(8) Uani 0.60 1 d P B 1
H41A H 0.4282 0.8066 0.5053 0.261 Uiso 0.60 1 calc PR B 1
H41B H 0.4608 0.7485 0.5591 0.261 Uiso 0.60 1 calc PR B 1
H41C H 0.3470 0.7738 0.5469 0.261 Uiso 0.60 1 calc PR B 1
C41' C 0.3517(15) 0.7390(9) 0.4204(12) 0.127(7) Uani 0.40 1 d P B 2
H41D H 0.3847 0.7841 0.4153 0.190 Uiso 0.40 1 calc PR B 2
H41E H 0.2794 0.7462 0.4182 0.190 Uiso 0.40 1 calc PR B 2
H41F H 0.3661 0.7071 0.3859 0.190 Uiso 0.40 1 calc PR B 2
C42 C 0.3947(2) 0.38596(19) 0.34252(16) 0.0369(8) Uani 1 1 d . . .
C43 C 0.4489(5) 0.3360(3) 0.3141(3) 0.0856(19) Uani 1 1 d . . .
H43A H 0.4933 0.3499 0.2842 0.103 Uiso 1 1 calc R . .
C44 C 0.4393(6) 0.2659(3) 0.3286(3) 0.114(3) Uani 1 1 d . . .
H44A H 0.4763 0.2323 0.3076 0.137 Uiso 1 1 calc R . .
C45 C 0.3772(4) 0.2429(2) 0.3732(3) 0.0710(15) Uani 1 1 d . . .
C46 C 0.3261(3) 0.2929(2) 0.4019(2) 0.0483(10) Uani 1 1 d . . .
H46A H 0.2837 0.2793 0.4330 0.058 Uiso 1 1 calc R . .
C47 C 0.3341(3) 0.36369(19) 0.38707(18) 0.0414(8) Uani 1 1 d . . .
H47A H 0.2970 0.3972 0.4081 0.050 Uiso 1 1 calc R . .
C48 C 0.3664(5) 0.1659(3) 0.3894(3) 0.107(2) Uani 1 1 d . . .
H48A H 0.3207 0.1610 0.4224 0.160 Uiso 1 1 calc R . .
H48B H 0.4318 0.1467 0.4057 0.160 Uiso 1 1 calc R . .
H48C H 0.3396 0.1403 0.3505 0.160 Uiso 1 1 calc R . .
C49 C 0.2879(3) 0.55673(19) 0.09390(17) 0.0409(8) Uani 1 1 d . . .
H49A H 0.2884 0.6074 0.1045 0.049 Uiso 1 1 calc R . .
H49B H 0.2237 0.5461 0.0677 0.049 Uiso 1 1 calc R . .
C50 C 0.3735(3) 0.5410(2) 0.05399(18) 0.0478(9) Uani 1 1 d . . .
H50A H 0.3674 0.5721 0.0157 0.057 Uiso 1 1 calc R . .
H50B H 0.4376 0.5519 0.0801 0.057 Uiso 1 1 calc R . .
C51 C 0.3752(3) 0.4659(2) 0.0319(2) 0.0587(11) Uani 1 1 d . . .
H51A H 0.4313 0.4589 0.0067 0.088 Uiso 1 1 calc R . .
H51B H 0.3126 0.4550 0.0051 0.088 Uiso 1 1 calc R . .
H51C H 0.3827 0.4348 0.0696 0.088 Uiso 1 1 calc R . .
C52 C 0.4409(3) 0.5827(2) 0.22068(19) 0.0465(9) Uani 1 1 d . . .
H52A H 0.4792 0.5766 0.2631 0.070 Uiso 1 1 calc R . .
H52B H 0.4071 0.6283 0.2190 0.070 Uiso 1 1 calc R . .
H52C H 0.4860 0.5807 0.1871 0.070 Uiso 1 1 calc R . .
Cl1 Cl 0.43583(14) 0.22104(12) 0.16322(13) 0.1505(10) Uani 1 1 d . . .
Cl2 Cl 0.29935(14) 0.28752(8) 0.06542(8) 0.1002(5) Uani 1 1 d . . .
Cl3 Cl 0.36939(15) 0.95282(11) 0.35614(9) 0.1203(7) Uani 1 1 d . . .
Cl4 Cl 0.32076(10) 0.96567(9) 0.21687(7) 0.0882(4) Uani 1 1 d . . .
Cl5 Cl 0.15371(12) 0.65295(9) 0.25400(12) 0.1237(8) Uani 1 1 d . . .
Cl6 Cl 0.2765(4) 0.7707(2) 0.3132(2) 0.1392(17) Uani 0.50 1 d P C 1
Cl6' Cl 0.2875(2) 0.76457(19) 0.2336(2) 0.1191(14) Uani 0.50 1 d P D 2
C53 C 0.3349(4) 0.2777(3) 0.1464(3) 0.0781(16) Uani 1 1 d . . .
H53A H 0.2776 0.2595 0.1671 0.094 Uiso 1 1 calc R . .
H53B H 0.3528 0.3242 0.1654 0.094 Uiso 1 1 calc R . .
C54 C 0.2761(3) 0.9554(3) 0.2916(2) 0.0686(13) Uani 1 1 d . . .
H54A H 0.2303 0.9947 0.2981 0.082 Uiso 1 1 calc R . .
H54B H 0.2370 0.9114 0.2910 0.082 Uiso 1 1 calc R . .
C55 C 0.1353(8) 0.7342(5) 0.3029(4) 0.065(3) Uani 0.50 1 d P C 1
H55A H 0.1120 0.7227 0.3450 0.078 Uiso 0.50 1 calc PR C 1
H55B H 0.0884 0.7676 0.2791 0.078 Uiso 0.50 1 calc PR C 1
C55' C 0.1614(7) 0.7409(6) 0.2376(9) 0.109(5) Uani 0.50 1 d P D 2
H55C H 0.1342 0.7684 0.2719 0.131 Uiso 0.50 1 calc PR D 2
H55D H 0.1212 0.7517 0.1960 0.131 Uiso 0.50 1 calc PR D 2
O1W O 0.1535(2) 0.85089(18) 0.09173(14) 0.0445(8) Uani 0.80 1 d P E 1
O1W' O 0.2048(10) 0.8011(9) 0.1342(6) 0.061(4) Uani 0.20 1 d P F 2
H1WA H 0.1629 0.8235 0.1330 0.050 Uiso 0.80 1 d P G 1
H1WB H 0.2103 0.9007 0.0959 0.050 Uiso 0.80 1 d P H 1
H1WC H 0.2692 0.7751 0.1388 0.050 Uiso 0.20 1 d P I 2
H1WD H 0.1827 0.8443 0.1223 0.050 Uiso 0.20 1 d P J 2
H1N H 0.066(2) 0.5468(16) 0.3736(15) 0.012(8) Uiso 1 1 d . . .
H4N H 0.219(2) 0.5034(17) 0.3442(15) 0.018(8) Uiso 1 1 d . . .
H10N H 0.239(3) 0.4052(19) 0.2507(17) 0.031(9) Uiso 1 1 d . . .
H15N H 0.104(2) 0.3626(18) 0.1827(18) 0.029(9) Uiso 1 1 d . . .
H22N H -0.055(3) 0.463(2) 0.151(2) 0.044(11) Uiso 1 1 d . . .
H31N H -0.076(2) 0.5590(19) 0.2842(16) 0.027(9) Uiso 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
S1 O1 1.456(2) . ?
S1 O3 1.458(2) . ?
S1 O4 1.483(2) . ?
S1 O2 1.503(2) . ?
N1 C2 1.312(4) . ?
N1 C33 1.417(4) . ?
C2 C3 1.394(4) . ?
C3 N4 1.374(4) . ?
C3 C7 1.418(5) . ?
N4 C5 1.350(4) . ?
C5 C6 1.403(5) . ?
C5 C8 1.497(4) . ?
C6 C7 1.401(5) . ?
C6 C38 1.505(5) . ?
C7 C39 1.497(5) . ?
C8 C9 1.503(4) . ?
C8 C42 1.539(5) . ?
C9 N10 1.344(4) . ?
C9 C13 1.395(5) . ?
N10 C11 1.386(4) . ?
C11 C14 1.399(4) . ?
C11 C12 1.414(4) . ?
C12 C13 1.405(5) . ?
C12 C49 1.494(5) . ?
C13 C52 1.501(5) . ?
C14 N15 1.312(4) . ?
N15 C16 1.431(4) . ?
C16 C21 1.389(4) . ?
C16 C17 1.394(5) . ?
C17 C18 1.392(5) . ?
C17 N22 1.422(4) . ?
C18 C19 1.386(5) . ?
C19 C20 1.382(5) . ?
C20 C21 1.385(5) . ?
N22 C23 1.342(4) . ?
C23 O23 1.228(4) . ?
C23 C24 1.500(4) . ?
C24 N25 1.347(4) . ?
C24 C29 1.387(4) . ?
N25 C26 1.345(4) . ?
C26 C27 1.385(5) . ?
C26 C30 1.512(4) . ?
C27 C28 1.390(5) . ?
C28 C29 1.378(5) . ?
C30 O30 1.222(4) . ?
C30 N31 1.351(4) . ?
N31 C32 1.433(4) . ?
C32 C37 1.388(4) . ?
C32 C33 1.399(4) . ?
C33 C34 1.386(4) . ?
C34 C35 1.381(4) . ?
C35 C36 1.389(5) . ?
C36 C37 1.382(5) . ?
C39 C40 1.518(8) . ?
C40 C41' 1.38(2) . ?
C40 C41 1.422(12) . ?
C42 C47 1.374(5) . ?
C42 C43 1.376(5) . ?
C43 C44 1.380(7) . ?
C44 C45 1.393(7) . ?
C45 C46 1.357(6) . ?
C45 C48 1.516(7) . ?
C46 C47 1.391(5) . ?
C49 C50 1.528(5) . ?
C50 C51 1.506(6) . ?
Cl1 C53 1.742(5) . ?
Cl2 C53 1.713(6) . ?
Cl3 C54 1.735(5) . ?
Cl4 C54 1.746(5) . ?
Cl5 C55' 1.717(11) . ?
Cl5 C55 1.886(10) . ?
Cl6 C55 2.016(12) . ?
Cl6' C55' 1.772(11) . ?
