#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101068.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_4101068
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057367u
_journal_year                    2006
_chemical_formula_sum            'C74 H96 N4 O2 S24'
_chemical_formula_weight         1842.99
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                112.352(1)
_cell_angle_beta                 101.418(1)
_cell_angle_gamma                93.336(1)
_cell_formula_units_Z            2
_cell_length_a                   12.6227(1)
_cell_length_b                   17.5519(2)
_cell_length_c                   22.3645(3)
_cell_measurement_temperature    153(2)
_cell_volume                     4442.97(9)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.378
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4101068
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
N1 N 0.0895(2) 0.91408(16) 0.58066(14) 0.0202(7) Uani 1 1 d U . .
H1N H 0.1174 0.8721 0.5556 0.024 Uiso 1 1 d R . .
N2 N 0.3583(2) 0.97361(17) 0.63015(14) 0.0208(7) Uani 1 1 d U . .
H2N H 0.3366 0.9958 0.6673 0.025 Uiso 1 1 d R . .
N3 N 0.3751(2) 0.83103(17) 0.69873(14) 0.0239(7) Uani 1 1 d U . .
H3N H 0.3598 0.7957 0.6568 0.029 Uiso 1 1 d R . .
N4 N 0.0954(2) 0.78851(16) 0.66701(14) 0.0201(7) Uani 1 1 d U . .
H4N H 0.0972 0.8349 0.7017 0.024 Uiso 1 1 d R . .
C1 C 0.0036(3) 0.90547(19) 0.60858(17) 0.0189(8) Uani 1 1 d U . .
C2 C -0.0155(3) 0.98460(19) 0.64344(16) 0.0180(8) Uani 1 1 d U . .
C3 C 0.0603(3) 1.04182(19) 0.63612(16) 0.0179(8) Uani 1 1 d U . .
C4 C 0.1264(3) 0.99757(19) 0.59721(17) 0.0175(7) Uani 1 1 d U . .
C5 C 0.2112(3) 1.0240(2) 0.56729(17) 0.0188(8) Uani 1 1 d U . .
C6 C 0.3078(3) 0.9774(2) 0.57084(17) 0.0185(8) Uani 1 1 d U . .
C7 C 0.3671(3) 0.9369(2) 0.52596(17) 0.0192(8) Uani 1 1 d U . .
C8 C 0.4530(3) 0.9081(2) 0.55963(17) 0.0206(8) Uani 1 1 d U . .
C9 C 0.4464(3) 0.9306(2) 0.62407(17) 0.0200(8) Uani 1 1 d U . .
C10 C 0.5181(3) 0.9234(2) 0.68310(17) 0.0226(8) Uani 1 1 d U . .
C11 C 0.4495(3) 0.9034(2) 0.72504(17) 0.0203(8) Uani 1 1 d U . .
C12 C 0.4485(3) 0.9400(2) 0.79101(17) 0.0203(8) Uani 1 1 d U . .
C13 C 0.3724(3) 0.8894(2) 0.80429(17) 0.0218(8) Uani 1 1 d U . .
C14 C 0.3279(3) 0.8214(2) 0.74659(17) 0.0211(8) Uani 1 1 d U . .
C15 C 0.2486(3) 0.7428(2) 0.72866(17) 0.0220(8) Uani 1 1 d U . .
C16 C 0.1629(3) 0.72940(19) 0.66732(17) 0.0204(8) Uani 1 1 d U . .
C17 C 0.1338(3) 0.66771(19) 0.60419(17) 0.0183(8) Uani 1 1 d U . .
C18 C 0.0479(3) 0.69017(19) 0.56635(17) 0.0187(8) Uani 1 1 d U . .
C19 C 0.0251(3) 0.76598(19) 0.60595(17) 0.0177(8) Uani 1 1 d U . .
C20 C -0.0565(3) 0.82053(19) 0.59374(18) 0.0208(8) Uani 1 1 d U . .
C21 C 0.1588(3) 1.0061(2) 0.49443(17) 0.0257(8) Uani 1 1 d U . .
H21A H 0.1341 0.9475 0.4702 0.039 Uiso 1 1 d R . .
H21B H 0.0977 1.0360 0.4926 0.039 Uiso 1 1 d R . .
H21C H 0.2114 1.0238 0.4749 0.039 Uiso 1 1 d R . .
C22 C 0.2511(3) 1.1177(2) 0.60520(19) 0.0266(9) Uani 1 1 d U . .
H22A H 0.2843 1.1287 0.6507 0.040 Uiso 1 1 d R . .
H22B H 0.3038 1.1354 0.5857 0.040 Uiso 1 1 d R . .
H22C H 0.1901 1.1476 0.6034 0.040 Uiso 1 1 d R . .
C23 C 0.5871(3) 0.8536(3) 0.6596(2) 0.0383(10) Uani 1 1 d U . .
H23A H 0.5390 0.8022 0.6334 0.057 Uiso 1 1 d R . .
H23B H 0.6322 0.8651 0.6332 0.057 Uiso 1 1 d R . .
H23C H 0.6325 0.8493 0.6977 0.057 Uiso 1 1 d R . .
C24 C 0.5940(3) 1.0058(2) 0.72455(19) 0.0334(10) Uani 1 1 d U . .
H24A H 0.5503 1.0494 0.7386 0.050 Uiso 1 1 d R . .
H24B H 0.6394 1.0022 0.7630 0.050 Uiso 1 1 d R . .
H24C H 0.6391 1.0180 0.6985 0.050 Uiso 1 1 d R . .
C25 C 0.1972(3) 0.7511(2) 0.78714(18) 0.0298(9) Uani 1 1 d U . .
H25A H 0.1565 0.7971 0.7960 0.045 Uiso 1 1 d R . .
H25B H 0.1491 0.7008 0.7761 0.045 Uiso 1 1 d R . .
H25C H 0.2539 0.7606 0.8259 0.045 Uiso 1 1 d R . .
C26 C 0.3133(3) 0.6685(2) 0.71506(19) 0.0309(9) Uani 1 1 d U . .
H26A H 0.3458 0.6626 0.6785 0.046 Uiso 1 1 d R . .
H26B H 0.3696 0.6783 0.7540 0.046 Uiso 1 1 d R . .
H26C H 0.2649 0.6185 0.7043 0.046 Uiso 1 1 d R . .
C27 C -0.1233(3) 0.7823(2) 0.52150(19) 0.0308(9) Uani 1 1 d U . .
H27A H -0.0749 0.7766 0.4924 0.046 Uiso 1 1 d R . .
H27B H -0.1615 0.7285 0.5118 0.046 Uiso 1 1 d R . .
H27C H -0.1751 0.8180 0.5148 0.046 Uiso 1 1 d R . .
C28 C -0.1353(3) 0.8293(2) 0.6396(2) 0.0330(10) Uani 1 1 d U . .
H28A H -0.0937 0.8531 0.6850 0.050 Uiso 1 1 d R . .
H28B H -0.1871 0.8650 0.6329 0.050 Uiso 1 1 d R . .
H28C H -0.1735 0.7755 0.6300 0.050 Uiso 1 1 d R . .
S29 S -0.11376(8) 1.02531(5) 0.68709(5) 0.0259(2) Uani 1 1 d U . .
C30 C -0.0518(3) 1.1294(2) 0.71468(18) 0.0236(8) Uani 1 1 d U . .
S31 S 0.04435(8) 1.14756(5) 0.67237(5) 0.0253(2) Uani 1 1 d U . .
C32 C -0.0802(3) 1.1907(2) 0.76405(18) 0.0281(9) Uani 1 1 d U . .
S33 S -0.17406(9) 1.17225(6) 0.80753(5) 0.0357(3) Uani 1 1 d U . .
C34 C -0.1274(4) 1.2675(3) 0.87661(19) 0.0380(11) Uani 1 1 d U . .
C35 C -0.0614(4) 1.3241(3) 0.8689(2) 0.0433(11) Uani 1 1 d U . .
S36 S -0.03014(10) 1.29613(6) 0.79075(5) 0.0402(3) Uani 1 1 d U . .
S37 S -0.17778(11) 1.28434(9) 0.94750(6) 0.0605(4) Uani 1 1 d U . .
C38 C -0.1498(5) 1.1913(4) 0.9624(3) 0.0774(18) Uani 1 1 d U . .
H38A H -0.2101 1.1452 0.9347 0.093 Uiso 1 1 d R . .
H38B H -0.0816 1.1742 0.9493 0.093 Uiso 1 1 d R . .
C39 C -0.1386(6) 1.2055(5) 1.0336(3) 0.091(2) Uani 1 1 d U . .
H39A H -0.2060 1.2238 1.0474 0.110 Uiso 1 1 d R . .
H39B H -0.0768 1.2503 1.0615 0.110 Uiso 1 1 d R . .
C40 C -0.1178(6) 1.1268(5) 1.0441(3) 0.110(2) Uani 1 1 d U . .
H40A H -0.1095 1.1372 1.0912 0.166 Uiso 1 1 d R . .
H40B H -0.0510 1.1091 1.0305 0.166 Uiso 1 1 d R . .
H40C H -0.1799 1.0830 1.0171 0.166 Uiso 1 1 d R . .
S41 S -0.01480(13) 1.42601(7) 0.92738(6) 0.0658(4) Uani 1 1 d U A .
C42 C 0.1305(5) 1.4275(4) 0.9434(3) 0.091(2) Uani 1 1 d DU . .
H42C H 0.1624 1.4822 0.9506 0.110 Uiso 0.50 1 d PR A .
H42D H 0.1469 1.3890 0.9038 0.110 Uiso 0.50 1 d PR . .
H42A H 0.1658 1.4786 0.9799 0.110 Uiso 0.50 1 d PR . .
H42B H 0.1537 1.4255 0.9046 0.110 Uiso 0.50 1 d PR . .
C43 C 0.1627(11) 1.3571(8) 0.9569(6) 0.091(4) Uani 0.50 1 d PDU A 1
H43A H 0.2401 1.3587 0.9609 0.109 Uiso 0.50 1 d PR A 1
H43B H 0.1273 1.3077 0.9186 0.109 Uiso 0.50 1 d PR A 1
C44 C 0.1363(12) 1.3538(10) 1.0193(7) 0.111(6) Uani 0.50 1 d PDU A 1
H44A H 0.1605 1.3047 1.0232 0.167 Uiso 0.50 1 d PR A 1
H44B H 0.1731 1.4021 1.0581 0.167 Uiso 0.50 1 d PR A 1
H44C H 0.0589 1.3504 1.0153 0.167 Uiso 0.50 1 d PR A 1
C43A C 0.1838(13) 1.4108(7) 0.9988(6) 0.102(5) Uani 0.50 1 d PDU A 2
H43C H 0.1552 1.4398 1.0367 0.122 Uiso 0.50 1 d PR A 2
H43D H 0.2608 1.4299 1.0106 0.122 Uiso 0.50 1 d PR A 2
C44A C 0.1622(12) 1.3181(7) 0.9841(8) 0.086(4) Uani 0.50 1 d PDU A 2
H44D H 0.1979 1.3082 1.0220 0.129 Uiso 0.50 1 d PR A 2
H44E H 0.0853 1.2988 0.9732 0.129 Uiso 0.50 1 d PR A 2
H44F H 0.1921 1.2888 0.9469 0.129 Uiso 0.50 1 d PR A 2
S45 S 0.36235(8) 0.91642(6) 0.44200(5) 0.0257(2) Uani 1 1 d U . .
C46 C 0.4546(3) 0.8439(2) 0.43592(18) 0.0249(8) Uani 1 1 d U . .
S47 S 0.54041(8) 0.85315(6) 0.51221(5) 0.0255(2) Uani 1 1 d U . .
C48 C 0.4606(3) 0.7834(2) 0.37796(18) 0.0259(9) Uani 1 1 d U . .
S49 S 0.38186(9) 0.77141(6) 0.30009(5) 0.0331(2) Uani 1 1 d U . .
C50 C 0.4512(3) 0.6937(2) 0.25385(19) 0.0333(10) Uani 1 1 d U . .
C51 C 0.5261(3) 0.6651(2) 0.2879(2) 0.0338(10) Uani 1 1 d U . .
S52 S 0.54518(9) 0.70639(6) 0.37510(5) 0.0322(2) Uani 1 1 d U . .
S53 S 0.41462(10) 0.66005(7) 0.16694(5) 0.0426(3) Uani 1 1 d U . .
C54 C 0.4587(4) 0.7563(3) 0.1598(2) 0.0431(11) Uani 1 1 d U . .
H54A H 0.4149 0.7973 0.1795 0.052 Uiso 1 1 d R . .
H54B H 0.4458 0.7460 0.1134 0.052 Uiso 1 1 d R . .
C55 C 0.5782(4) 0.7903(3) 0.1914(2) 0.0493(12) Uani 1 1 d U . .
H55A H 0.5928 0.7954 0.2366 0.059 Uiso 1 1 d R . .
H55B H 0.5929 0.8449 0.1921 0.059 Uiso 1 1 d R . .
C56 C 0.6566(4) 0.7372(4) 0.1572(3) 0.0757(17) Uani 1 1 d U . .
H56A H 0.7310 0.7615 0.1799 0.114 Uiso 1 1 d R . .
H56B H 0.6434 0.6827 0.1572 0.114 Uiso 1 1 d R . .
H56C H 0.6436 0.7328 0.1122 0.114 Uiso 1 1 d R . .
S57 S 0.59778(10) 0.58362(8) 0.25295(7) 0.0571(4) Uani 1 1 d U . .
C58 C 0.7476(5) 0.6376(4) 0.2968(4) 0.111(3) Uani 1 1 d U . .
H58A H 0.7517 0.6688 0.3432 0.133 Uiso 1 1 d R . .
H58B H 0.7646 0.6763 0.2780 0.133 Uiso 1 1 d R . .
C59 C 0.8229(6) 0.5868(5) 0.2898(4) 0.137(3) Uani 1 1 d U . .
H59A H 0.8209 0.5610 0.3206 0.164 Uiso 1 1 d R . .
H59B H 0.8938 0.6193 0.3030 0.164 Uiso 1 1 d R . .
C60 C 0.8152(6) 0.5155(5) 0.2225(4) 0.120(3) Uani 1 1 d U . .
H60A H 0.8728 0.4825 0.2240 0.180 Uiso 1 1 d R . .
H60B H 0.7458 0.4809 0.2089 0.180 Uiso 1 1 d R . .
H60C H 0.8198 0.5400 0.1911 0.180 Uiso 1 1 d R . .
S61 S 0.52144(8) 1.02947(6) 0.85897(5) 0.0305(2) Uani 1 1 d U . .
C62 C 0.4377(3) 1.0225(2) 0.91181(18) 0.0253(8) Uani 1 1 d U . .
S63 S 0.35713(8) 0.92498(6) 0.88652(5) 0.0282(2) Uani 1 1 d U . .
C64 C 0.4410(3) 1.0868(2) 0.96941(18) 0.0301(9) Uani 1 1 d U . .
S65 S 0.52800(10) 1.18118(6) 0.99711(5) 0.0437(3) Uani 1 1 d U . .
C66 C 0.4769(4) 1.2318(2) 1.0681(2) 0.0485(13) Uani 1 1 d DU B .
C67 C 0.4030(4) 1.1860(3) 1.0808(2) 0.0493(13) Uani 1 1 d DU . .
S68 S 0.36551(9) 1.08134(7) 1.02624(5) 0.0441(3) Uani 1 1 d U . .
S69 S 0.3573(3) 1.21191(17) 1.15687(14) 0.0496(7) Uani 0.62 1 d PDU . .
S69A S 0.3540(6) 1.2470(3) 1.1465(3) 0.0724(17) Uani 0.38 1 d PDU . .
C70 C 0.2123(5) 1.1843(3) 1.1273(3) 0.0699(16) Uani 1 1 d U . .
H70A H 0.1946 1.1509 1.0803 0.084 Uiso 1 1 d R . .
H70B H 0.1785 1.2336 1.1349 0.084 Uiso 1 1 d R . .
C71 C 0.1694(10) 1.1327(7) 1.1612(6) 0.179(4) Uani 1 1 d U . .
H71A H 0.0930 1.1362 1.1577 0.215 Uiso 1 1 d R . .
H71B H 0.2057 1.1602 1.2075 0.215 Uiso 1 1 d R . .
C72 C 0.1763(7) 1.0572(5) 1.1470(5) 0.131(3) Uani 1 1 d U . .
H72A H 0.1469 1.0340 1.1739 0.196 Uiso 1 1 d R . .
H72B H 0.1382 1.0278 1.1012 0.196 Uiso 1 1 d R . .
H72C H 0.2525 1.0521 1.1517 0.196 Uiso 1 1 d R . .
S73A S 0.5566(8) 1.3307(4) 1.1192(5) 0.077(3) Uani 0.38 1 d PDU . .
S73 S 0.5242(5) 1.3372(2) 1.1206(2) 0.0577(14) Uani 0.62 1 d PDU . .
C74 C 0.4750(7) 1.3986(5) 1.0816(4) 0.049(2) Uani 0.62 1 d PDU B 1
H74A H 0.4967 1.4551 1.1136 0.059 Uiso 0.62 1 d PR B 1
H74B H 0.3968 1.3877 1.0722 0.059 Uiso 0.62 1 d PR B 1
C75 C 0.5039(9) 1.3976(6) 1.0227(5) 0.081(3) Uani 0.62 1 d PDU B 1
H75A H 0.4492 1.4197 1.0002 0.097 Uiso 0.62 1 d PR B 1
H75B H 0.5007 1.3400 0.9944 0.097 Uiso 0.62 1 d PR B 1
C76 C 0.6049(15) 1.4411(11) 1.0283(9) 0.163(7) Uani 0.62 1 d PDU B 1
H76A H 0.6153 1.4345 0.9853 0.245 Uiso 0.62 1 d PR B 1
H76B H 0.6088 1.4992 1.0552 0.245 Uiso 0.62 1 d PR B 1
H76C H 0.6610 1.4186 1.0493 0.245 Uiso 0.62 1 d PR B 1
C74A C 0.5340(13) 1.3841(9) 1.0684(7) 0.065(4) Uani 0.38 1 d PDU B 2
H74C H 0.5134 1.4369 1.0926 0.077 Uiso 0.38 1 d PR B 2
H74D H 0.4741 1.3528 1.0312 0.077 Uiso 0.38 1 d PR B 2
C75A C 0.6313(16) 1.4010(14) 1.0452(10) 0.115(8) Uani 0.38 1 d PDU B 2
H75C H 0.6222 1.4420 1.0267 0.138 Uiso 0.38 1 d PR B 2
H75D H 0.6400 1.3501 1.0110 0.138 Uiso 0.38 1 d PR B 2
C76A C 0.7288(16) 1.4287(19) 1.0984(13) 0.215(14) Uani 0.38 1 d PDU B 2
H76D H 0.7922 1.4377 1.0830 0.323 Uiso 0.38 1 d PR B 2
H76E H 0.7198 1.4798 1.1323 0.323 Uiso 0.38 1 d PR B 2
H76F H 0.7378 1.3872 1.1165 0.323 Uiso 0.38 1 d PR B 2
S77 S 0.17483(7) 0.57102(5) 0.56358(5) 0.0223(2) Uani 1 1 d U . .
C78 C 0.0936(3) 0.5546(2) 0.48448(17) 0.0202(8) Uani 1 1 d U . .
S79 S -0.00697(7) 0.61978(5) 0.48342(4) 0.0215(2) Uani 1 1 d U . .
C80 C 0.1038(3) 0.4934(2) 0.42850(18) 0.0222(8) Uani 1 1 d U . .
S81 S 0.20074(8) 0.42472(5) 0.42604(5) 0.0269(2) Uani 1 1 d U . .
C82 C 0.1954(3) 0.3966(2) 0.34067(19) 0.0275(9) Uani 1 1 d U . .
C83 C 0.1135(3) 0.4188(2) 0.30577(18) 0.0263(9) Uani 1 1 d U . .
S84 S 0.02070(8) 0.47335(6) 0.34964(5) 0.0267(2) Uani 1 1 d U . .
S85 S 0.28744(9) 0.33245(6) 0.30589(6) 0.0402(3) Uani 1 1 d U . .
C86 C 0.4172(3) 0.3861(3) 0.3638(2) 0.0424(11) Uani 1 1 d U . .
H86A H 0.4732 0.3529 0.3513 0.051 Uiso 1 1 d R . .
H86B H 0.4131 0.3913 0.4076 0.051 Uiso 1 1 d R . .
C87 C 0.4508(4) 0.4718(3) 0.3682(3) 0.0509(12) Uani 1 1 d U . .
H87A H 0.3935 0.5046 0.3785 0.061 Uiso 1 1 d R . .
H87B H 0.4601 0.4669 0.3254 0.061 Uiso 1 1 d R . .
C88 C 0.5559(4) 0.5156(3) 0.4196(3) 0.0666(15) Uani 1 1 d U . .
H88A H 0.5752 0.5698 0.4206 0.100 Uiso 1 1 d R . .
H88B H 0.5461 0.5209 0.4624 0.100 Uiso 1 1 d R . .
H88C H 0.6132 0.4829 0.4088 0.100 Uiso 1 1 d R . .
S89 S 0.08147(9) 0.39064(6) 0.21956(5) 0.0354(3) Uani 1 1 d U . .
C90 C 0.1060(4) 0.4922(3) 0.2169(2) 0.0425(11) Uani 1 1 d U . .
H90A H 0.0629 0.5288 0.2424 0.051 Uiso 1 1 d R . .
H90B H 0.0825 0.4861 0.1715 0.051 Uiso 1 1 d R . .
C91 C 0.2247(4) 0.5319(3) 0.2415(2) 0.0498(12) Uani 1 1 d U . .
H91A H 0.2494 0.5350 0.2859 0.060 Uiso 1 1 d R . .
H91B H 0.2321 0.5876 0.2434 0.060 Uiso 1 1 d R . .
C92 C 0.2982(4) 0.4830(3) 0.1998(3) 0.0668(15) Uani 1 1 d U . .
H92A H 0.3729 0.5091 0.2181 0.100 Uiso 1 1 d R . .
H92B H 0.2920 0.4275 0.1984 0.100 Uiso 1 1 d R . .
H92C H 0.2746 0.4806 0.1555 0.100 Uiso 1 1 d R . .
O1A O 0.2359(3) 0.78095(18) 0.53844(19) 0.0619(10) Uani 1 1 d U . .
C1A C 0.1767(5) 0.7290(3) 0.4226(3) 0.0804(19) Uani 1 1 d U . .
H1AA H 0.1270 0.7690 0.4320 0.121 Uiso 1 1 d R . .
H1AB H 0.2229 0.7416 0.3972 0.121 Uiso 1 1 d R . .
H1AC H 0.1360 0.6742 0.3975 0.121 Uiso 1 1 d R . .
C2A C 0.2455(4) 0.7328(3) 0.4851(3) 0.0589(15) Uani 1 1 d U . .
C3A C 0.3274(4) 0.6739(3) 0.4785(3) 0.0742(18) Uani 1 1 d U . .
H3AA H 0.3660 0.6820 0.5226 0.111 Uiso 1 1 d R . .
H3AB H 0.2913 0.6174 0.4552 0.111 Uiso 1 1 d R . .
H3AC H 0.3782 0.6848 0.4550 0.111 Uiso 1 1 d R . .
O1B O 0.0792(2) 0.92958(16) 0.78863(14) 0.0388(7) Uani 1 1 d U . .
C1B C 0.2025(4) 1.0305(3) 0.7815(2) 0.0488(12) Uani 1 1 d U . .
H1BA H 0.2114 0.9847 0.7430 0.073 Uiso 1 1 d R . .
H1BB H 0.1747 1.0731 0.7684 0.073 Uiso 1 1 d R . .
H1BC H 0.2719 1.0529 0.8130 0.073 Uiso 1 1 d R . .
C2B C 0.1241(3) 1.0010(3) 0.8123(2) 0.0353(10) Uani 1 1 d U . .
C3B C 0.1016(5) 1.0632(3) 0.8749(3) 0.0746(17) Uani 1 1 d U . .
H3BA H 0.0505 1.0366 0.8901 0.112 Uiso 1 1 d R . .
H3BB H 0.1678 1.0866 0.9092 0.112 Uiso 1 1 d R . .
H3BC H 0.0706 1.1067 0.8646 0.112 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
N1 C1 1.382(4) . ?
N1 C4 1.393(4) . ?
N1 H1N 0.8800 . ?
N2 C9 1.380(4) . ?
N2 C6 1.381(4) . ?
N2 H2N 0.8800 . ?
N3 C14 1.381(4) . ?
N3 C11 1.383(4) . ?
N3 H3N 0.8800 . ?
N4 C19 1.370(4) . ?
N4 C16 1.382(4) . ?
N4 H4N 0.8800 . ?
C1 C2 1.373(4) . ?
C1 C20 1.517(5) . ?
C2 C3 1.423(5) . ?
C2 S29 1.748(3) . ?
C3 C4 1.380(4) . ?
C3 S31 1.762(3) . ?
C4 C5 1.506(5) . ?
C5 C6 1.513(5) . ?
C5 C21 1.533(5) . ?
C5 C22 1.534(5) . ?
C6 C7 1.375(4) . ?
C7 C8 1.425(5) . ?
C7 S45 1.760(3) . ?
C8 C9 1.363(5) . ?
C8 S47 1.755(3) . ?
C9 C10 1.498(5) . ?
C10 C11 1.513(5) . ?
C10 C24 1.529(5) . ?
C10 C23 1.534(5) . ?
C11 C12 1.370(5) . ?
C12 C13 1.419(5) . ?
C12 S61 1.757(3) . ?
C13 C14 1.367(5) . ?
C13 S63 1.758(3) . ?
C14 C15 1.524(5) . ?
C15 C16 1.498(5) . ?
C15 C25 1.535(5) . ?
C15 C26 1.543(5) . ?
C16 C17 1.373(5) . ?
C17 C18 1.410(5) . ?
C17 S77 1.758(3) . ?
C18 C19 1.373(4) . ?
C18 S79 1.759(3) . ?
C19 C20 1.501(5) . ?
C20 C27 1.530(5) . ?
C20 C28 1.538(5) . ?
C21 H21A 0.9599 . ?
C21 H21B 0.9601 . ?
C21 H21C 0.9598 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9599 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9601 . ?
C23 H23C 0.9599 . ?
C24 H24A 0.9599 . ?
C24 H24B 0.9601 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9599 . ?
C25 H25B 0.9598 . ?
C25 H25C 0.9601 . ?
C26 H26A 0.9602 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9601 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9599 . ?
C28 H28B 0.9601 . ?
C28 H28C 0.9599 . ?
S29 C30 1.765(4) . ?
C30 C32 1.343(5) . ?
C30 S31 1.763(4) . ?
C32 S36 1.748(4) . ?
C32 S33 1.762(4) . ?
S33 C34 1.758(4) . ?
C34 C35 1.342(6) . ?
C34 S37 1.752(4) . ?
C35 S41 1.747(4) . ?
C35 S36 1.758(4) . ?
S37 C38 1.827(6) . ?
C38 C39 1.490(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.516(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9901 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
S41 C42 1.794(7) . ?
C42 C43A 1.428(11) . ?
C42 C43 1.442(12) . ?
C42 H42C 0.9600 . ?
C42 H42D 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9599 . ?
C43 C44 1.518(12) . ?
C43 H42D 1.4792 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H44E 1.5632 . ?
C43 H44F 1.2256 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 H43C 1.3995 . ?
C44 H44D 1.1572 . ?
C44 H44E 1.1479 . ?
C43A C44A 1.528(12) . ?
C43A H42A 1.4216 . ?
C43A H43A 1.3354 . ?
C43A H44B 1.4233 . ?
C43A H43C 0.9601 . ?
C43A H43D 0.9601 . ?
C44A H43A 1.4632 . ?
C44A H43B 1.3791 . ?
C44A H44A 0.9925 . ?
C44A H44D 0.9598 . ?
C44A H44E 0.9600 . ?
C44A H44F 0.9599 . ?
S45 C46 1.761(4) . ?
C46 C48 1.347(5) . ?
C46 S47 1.774(4) . ?
C48 S49 1.754(4) . ?
C48 S52 1.761(4) . ?
S49 C50 1.767(4) . ?
C50 C51 1.336(4) . ?
C50 S53 1.755(4) . ?
C51 S57 1.749(4) . ?
C51 S52 1.762(4) . ?
S53 C54 1.822(4) . ?
C54 C55 1.511(6) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9601 . ?
C55 C56 1.515(7) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
S57 C58 1.946(7) . ?
C58 C59 1.332(8) . ?
C58 H58A 0.9599 . ?
C58 H58B 0.9600 . ?
C59 C60 1.529(9) . ?
C59 H59A 0.9598 . ?
C59 H59B 0.9600 . ?
C60 H60A 0.9599 . ?
C60 H60B 0.9598 . ?
C60 H60C 0.9598 . ?
S61 C62 1.766(4) . ?
C62 C64 1.342(5) . ?
C62 S63 1.765(4) . ?
C64 S65 1.753(4) . ?
C64 S68 1.759(4) . ?
S65 C66 1.769(5) . ?
C66 C67 1.335(7) . ?
C66 S73 1.760(5) . ?
C66 S73A 1.778(7) . ?
C67 S69A 1.711(5) . ?
C67 S68 1.748(4) . ?
C67 S69 1.808(5) . ?
S69 S69A 0.736(5) . ?
S69 C70 1.788(7) . ?
S69A C70 1.924(9) . ?
C70 C71 1.521(11) . ?
C70 H70A 0.9601 . ?
C70 H70B 0.9600 . ?
C71 C72 1.252(10) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9601 . ?
C72 H72C 0.9600 . ?
S73A C74A 1.723(9) . ?
S73A C74 1.938(14) . ?
S73 C74A 1.683(16) . ?
S73 C74 1.700(7) . ?
C74 C75 1.428(11) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9599 . ?
C74 H74C 0.7316 . ?
C74 H74D 1.1047 . ?
C75 C76 1.407(18) . ?
C75 H75A 0.9598 . ?
C75 H75B 0.9601 . ?
C75 H74C 1.4250 . ?
C75 H74D 0.9504 . ?
C76 H76A 0.9599 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9601 . ?
C76 H75C 0.2275 . ?
C74A C75A 1.480(14) . ?
C74A H74A 1.4476 . ?
C74A H75B 1.4937 . ?
C74A H74C 0.9600 . ?
C74A H74D 0.9601 . ?
C75A C76A 1.44(2) . ?
C75A H76C 0.4422 . ?
C75A H75C 0.9601 . ?
C75A H75D 0.9600 . ?
C76A H76C 1.1968 . ?
C76A H76D 0.9599 . ?
C76A H76E 0.9600 . ?
C76A H76F 0.9600 . ?
S77 C78 1.768(4) . ?
C78 C80 1.340(5) . ?
C78 S79 1.760(3) . ?
C80 S84 1.757(4) . ?
C80 S81 1.761(3) . ?
S81 C82 1.767(4) . ?
C82 C83 1.338(5) . ?
C82 S85 1.751(4) . ?
C83 S89 1.752(4) . ?
C83 S84 1.767(4) . ?
S85 C86 1.816(5) . ?
C86 C87 1.500(6) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9599 . ?
C87 C88 1.508(6) . ?
C87 H87A 0.9602 . ?
C87 H87B 0.9599 . ?
C88 H88A 0.9599 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9601 . ?
S89 C90 1.817(4) . ?
C90 C91 1.515(6) . ?
C90 H90A 0.9599 . ?
C90 H90B 0.9600 . ?
C91 C92 1.514(6) . ?
C91 H91A 0.9599 . ?
C91 H91B 0.9600 . ?
C92 H92A 0.9602 . ?
C92 H92B 0.9601 . ?
C92 H92C 0.9600 . ?
O1A C2A 1.206(6) . ?
C1A C2A 1.467(8) . ?
C1A H1AA 0.9599 . ?
C1A H1AB 0.9601 . ?
C1A H1AC 0.9600 . ?
C2A C3A 1.494(7) . ?
C3A H3AA 0.9598 . ?
C3A H3AB 0.9599 . ?
C3A H3AC 0.9600 . ?
O1B C2B 1.212(5) . ?
C1B C2B 1.486(6) . ?
C1B H1BA 0.9598 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9601 . ?
C2B C3B 1.504(6) . ?
C3B H3BA 0.9599 . ?
C3B H3BB 0.9600 . ?
C3B H3BC 0.9599 . ?
