#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/03/7100388.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_7100388
loop_
_publ_author_name
'J. Sanders'
'Maxwell Gunter'
'Thibaut Jarrosson'
'Amy L. Kieran'
'Sofia Ioana Pascu'
_publ_section_title
;
Dynamic synthesis of a macrocycle containing a
porphyrin and an electron donor
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b418811j
_journal_year                    2005
_chemical_formula_moiety         'C160 H204 N8 O8 S8'
_chemical_formula_sum            'C160 H204 N8 O8 S8'
_chemical_formula_weight         2623.96
_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                90.5208(3)
_cell_angle_beta                 99.9292(3)
_cell_angle_gamma                102.8035(4)
_cell_formula_units_Z            2
_cell_length_a                   15.45070(10)
_cell_length_b                   18.8773(2)
_cell_length_c                   26.9207(3)
_cell_measurement_temperature    180
_cell_volume                     7532.83(12)
_diffrn_ambient_temperature      180
_exptl_crystal_density_diffrn    1.157
_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               7100388
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
N1 N -0.0769(3) 0.3540(3) -0.02374(19) 0.0361 1.0000 Uani . . . . . .
N2 N 0.0836(3) 0.3112(3) -0.06584(19) 0.0336 1.0000 Uani . . . . . .
N3 N -0.0375(3) 0.2440(3) -0.14662(18) 0.0349 1.0000 Uani . . . . . .
N4 N -0.1989(3) 0.2827(3) -0.1038(2) 0.0376 1.0000 Uani . . . . . .
S1 S -0.49571(14) 0.22721(13) 0.10118(10) 0.0747 1.0000 Uani . . . . . .
S2 S -0.42330(14) 0.15867(11) 0.07994(9) 0.0660 1.0000 Uani . . . . . .
S3 S 0.39789(14) 0.10456(11) -0.03764(8) 0.0625 1.0000 Uani . . . . . .
S4 S 0.39064(14) 0.03866(12) -0.09856(8) 0.0634 1.0000 Uani . . . . . .
O1 O -0.2257(3) 0.2414(3) 0.1215(2) 0.0569 1.0000 Uani . . . . . .
O2 O -0.0738(3) 0.1751(3) 0.0942(2) 0.0592 1.0000 Uani . . . . . .
O3 O 0.1437(4) -0.0358(3) 0.0525(2) 0.0680 1.0000 Uani . . . . . .
O4 O 0.3302(4) -0.0513(4) 0.0593(3) 0.0865 1.0000 Uani . . . . . .
C1 C -0.1496(4) 0.3726(3) -0.0091(2) 0.0381 1.0000 Uani . . . . . .
C2 C -0.1201(4) 0.4273(3) 0.0337(2) 0.0401 1.0000 Uani . . . . . .
C3 C -0.0286(4) 0.4384(3) 0.0444(2) 0.0395 1.0000 Uani . . . . . .
C4 C -0.0032(4) 0.3923(3) 0.0089(2) 0.0377 1.0000 Uani . . . . . .
C5 C 0.0860(4) 0.3879(3) 0.0097(2) 0.0392 1.0000 Uani . . . . . .
C6 C 0.1246(4) 0.3504(3) -0.0217(2) 0.0367 1.0000 Uani . . . . . .
C7 C 0.2191(4) 0.3480(3) -0.0136(2) 0.0393 1.0000 Uani . . . . . .
C8 C 0.2314(4) 0.3070(3) -0.0529(3) 0.0398 1.0000 Uani . . . . . .
C9 C 0.1456(4) 0.2833(3) -0.0870(2) 0.0347 1.0000 Uani . . . . . .
C10 C 0.1233(4) 0.2427(3) -0.1323(2) 0.0337 1.0000 Uani . . . . . .
C11 C 0.0363(4) 0.2252(3) -0.1621(2) 0.0335 1.0000 Uani . . . . . .
C12 C 0.0080(4) 0.1850(3) -0.2119(2) 0.0374 1.0000 Uani . . . . . .
C13 C -0.0821(4) 0.1807(3) -0.2250(2) 0.0404 1.0000 Uani . . . . . .
C14 C -0.1098(4) 0.2162(3) -0.1833(2) 0.0370 1.0000 Uani . . . . . .
C15 C -0.2001(4) 0.2150(3) -0.1820(2) 0.0385 1.0000 Uani . . . . . .
C16 C -0.2399(4) 0.2407(3) -0.1458(2) 0.0374 1.0000 Uani . . . . . .
C17 C -0.3359(4) 0.2259(4) -0.1464(2) 0.0423 1.0000 Uani . . . . . .
C18 C -0.3501(4) 0.2591(3) -0.1043(3) 0.0404 1.0000 Uani . . . . . .
C19 C -0.2627(4) 0.2979(3) -0.0774(3) 0.0397 1.0000 Uani . . . . . .
C20 C -0.2397(4) 0.3426(3) -0.0334(2) 0.0392 1.0000 Uani . . . . . .
C21 C -0.3143(4) 0.3611(3) -0.0112(3) 0.0414 1.0000 Uani . . . . . .
C22 C -0.3334(4) 0.3312(4) 0.0345(3) 0.0429 1.0000 Uani . . . . . .
C23 C -0.4019(4) 0.3484(4) 0.0569(3) 0.0448 1.0000 Uani . . . . . .
C24 C -0.4521(4) 0.3946(4) 0.0323(3) 0.0476 1.0000 Uani . . . . . .
C25 C -0.4352(5) 0.4236(4) -0.0128(3) 0.0499 1.0000 Uani . . . . . .
C26 C -0.3656(5) 0.4070(4) -0.0342(3) 0.0443 1.0000 Uani . . . . . .
C27 C 0.1956(4) 0.2123(3) -0.1496(2) 0.0358 1.0000 Uani . . . . . .
C28 C 0.2069(4) 0.1443(3) -0.1361(2) 0.0386 1.0000 Uani . . . . . .
C29 C 0.2700(4) 0.1139(4) -0.1527(3) 0.0454 1.0000 Uani . . . . . .
C30 C 0.3250(4) 0.1532(4) -0.1837(3) 0.0493 1.0000 Uani . . . . . .
C31 C 0.3159(5) 0.2222(4) -0.1962(3) 0.0518 1.0000 Uani . . . . . .
C32 C 0.2520(4) 0.2523(4) -0.1802(2) 0.0419 1.0000 Uani . . . . . .
C33 C -0.4186(5) 0.3178(4) 0.1062(3) 0.0548 1.0000 Uani . . . . . .
C34 C -0.3474(5) 0.1497(4) 0.1376(3) 0.0621 1.0000 Uani . . . . . .
C35 C -0.2502(5) 0.1668(4) 0.1307(3) 0.0556 1.0000 Uani . . . . . .
C36 C -0.1323(5) 0.2713(4) 0.1241(3) 0.0599 1.0000 Uani . . . . . .
C37 C -0.0920(5) 0.2449(4) 0.0824(3) 0.0554 1.0000 Uani . . . . . .
C38 C -0.0204(5) 0.1486(4) 0.0667(3) 0.0521 1.0000 Uani . . . . . .
C39 C 0.0084(5) 0.1800(4) 0.0247(3) 0.0552 1.0000 Uani . . . . . .
C40 C 0.0637(6) 0.1474(4) -0.0002(3) 0.0606 1.0000 Uani . . . . . .
C41 C 0.0903(6) 0.0860(4) 0.0167(3) 0.0613 1.0000 Uani . . . . . .
C42 C 0.0879(5) -0.0106(4) 0.0788(3) 0.0541 1.0000 Uani . . . . . .
C43 C 0.0596(5) -0.0415(4) 0.1207(3) 0.0607 1.0000 Uani . . . . . .
C44 C 0.0043(5) -0.0102(4) 0.1453(3) 0.0605 1.0000 Uani . . . . . .
C45 C -0.0233(5) 0.0508(4) 0.1283(3) 0.0553 1.0000 Uani . . . . . .
C46 C 0.0049(4) 0.0835(4) 0.0855(3) 0.0479 1.0000 Uani . . . . . .
C47 C 0.0614(5) 0.0531(4) 0.0597(3) 0.0526 1.0000 Uani . . . . . .
C48 C 0.1781(6) -0.0976(4) 0.0706(3) 0.0643 1.0000 Uani . . . . . .
C49 C 0.2501(7) -0.1045(5) 0.0409(4) 0.0776 1.0000 Uani . . . . . .
C50 C 0.3797(6) -0.0119(6) 0.0241(4) 0.0823 1.0000 Uani . . . . . .
C51 C 0.3350(6) 0.0480(5) 0.0029(4) 0.0737 1.0000 Uani . . . . . .
C52 C 0.2816(5) 0.0395(4) -0.1373(3) 0.0616 1.0000 Uani . . . . . .
C53 C 0.3223(4) 0.2918(4) -0.0592(3) 0.0535 1.0000 Uani . . . . . .
C54 C -0.1732(5) 0.4666(4) 0.0608(3) 0.0485 1.0000 Uani . . . . . .
C55 C -0.4409(5) 0.2517(4) -0.0891(3) 0.0551 1.0000 Uani . . . . . .
C56 C 0.0619(4) 0.1546(4) -0.2442(2) 0.0448 1.0000 Uani . . . . . .
C57 C 0.2876(5) 0.3837(5) 0.0305(3) 0.0638 1.0000 Uani D U . . . .
C58 C 0.3139(6) 0.3312(6) 0.0691(3) 0.0854 1.0000 Uani D U . . . .
C59 C 0.2456(15) 0.3025(13) 0.1014(9) 0.0941 0.5000 Uani D U . . . .
C259 C 0.2400(15) 0.2935(12) 0.0946(9) 0.0950 0.5000 Uani D U . . . .
C60 C 0.2617(7) 0.2393(6) 0.1318(4) 0.1018 1.0000 Uani D U . . . .
C61 C 0.2071(14) 0.2052(11) 0.1669(7) 0.1076 0.5000 Uani D U . . . .
C62 C 0.2329(16) 0.1378(11) 0.1913(8) 0.1109 0.5000 Uani D U . . . .
C261 C 0.2657(16) 0.1665(9) 0.1153(8) 0.1099 0.5000 Uani D U . . . .
C262 C 0.2761(17) 0.1116(10) 0.1528(9) 0.1145 0.5000 Uani D U . . . .
C63 C 0.0352(5) 0.4881(4) 0.0850(3) 0.0564 1.0000 Uani D U . . . .
C64 C 0.0473(6) 0.4495(5) 0.1347(3) 0.0719 1.0000 Uani D U . . . .
C65 C 0.1193(7) 0.4911(6) 0.1756(3) 0.0908 1.0000 Uani D U . . . .
C66 C 0.1279(8) 0.4528(6) 0.2248(4) 0.1083 1.0000 Uani D U . . . .
C67 C 0.1445(9) 0.3786(7) 0.2233(4) 0.1195 1.0000 Uani D U . . . .
C68 C 0.0721(16) 0.3164(10) 0.2268(10) 0.1253 0.5000 Uani D U . 3 1 .
C268 C 0.1458(19) 0.3344(12) 0.2687(8) 0.1189 0.5000 Uani D U . 3 2 .
C69 C -0.4047(3) 0.1763(3) -0.1856(2) 0.0549 1.0000 Uani D U . . . .
C70 C -0.4078(4) 0.0967(3) -0.1775(2) 0.0637 1.0000 Uani D U . . . .
C71 C -0.4747(5) 0.0463(3) -0.2175(3) 0.0899 1.0000 Uani D U . . . .
C72 C -0.4694(6) -0.0316(4) -0.2157(3) 0.1098 1.0000 Uani D U . . . .
C73 C -0.5356(6) -0.0823(4) -0.2545(4) 0.1289 1.0000 Uani D U . . . .
C74 C -0.5210(7) -0.1586(5) -0.2540(5) 0.1415 1.0000 Uani D U . . . .
C75 C -0.1446(3) 0.1435(3) -0.2713(2) 0.0552 1.0000 Uani D U . . . .
C76 C -0.1886(4) 0.0656(3) -0.2651(2) 0.0715 1.0000 Uani D U . . . .
C77 C -0.2476(5) 0.0241(3) -0.3108(3) 0.0883 1.0000 Uani D U . . . .
C78 C -0.2758(6) -0.0575(4) -0.3041(3) 0.1141 1.0000 Uani D U . . . .
C79 C -0.3231(6) -0.1054(4) -0.3479(4) 0.1312 1.0000 Uani D U . . . .
C80 C -0.3457(7) -0.1864(5) -0.3455(5) 0.1380 1.0000 Uani D U . . . .
N5 N -0.1884(4) -0.6034(3) -0.6342(2) 0.0433 1.0000 Uani . . . . . .
N6 N -0.1787(3) -0.6484(3) -0.5224(2) 0.0402 1.0000 Uani . . . . . .
N7 N -0.1141(3) -0.5053(3) -0.4918(2) 0.0402 1.0000 Uani . . . . . .
N8 N -0.1318(4) -0.4592(3) -0.6038(2) 0.0436 1.0000 Uani . . . . . .
S5 S -0.4034(2) -0.73515(18) -0.31710(15) 0.1094 1.0000 Uani . . . . . .
S6 S -0.5169(3) -0.7452(3) -0.28799(19) 0.1689 1.0000 Uani . . . . . .
S7 S -0.58290(18) -0.46408(18) -0.83249(12) 0.0987 1.0000 Uani . . . . . .
S8 S -0.44978(16) -0.41455(13) -0.82237(12) 0.0836 1.0000 Uani . . . . . .
O5 O -0.6434(4) -0.6271(4) -0.3791(3) 0.0913 1.0000 Uani . . . . . .
O6 O -0.5994(4) -0.5702(4) -0.4707(2) 0.0743 1.0000 Uani . . . . . .
O7 O -0.5074(4) -0.6322(3) -0.6695(2) 0.0673 1.0000 Uani . . . . . .
O8 O -0.4932(4) -0.5875(3) -0.7689(3) 0.0814 1.0000 Uani . . . . . .
C101 C -0.1882(4) -0.5775(4) -0.6827(2) 0.0452 1.0000 Uani . . . . . .
C102 C -0.2035(5) -0.6405(4) -0.7185(3) 0.0507 1.0000 Uani . . . . . .
C103 C -0.2162(5) -0.7010(4) -0.6924(3) 0.0519 1.0000 Uani . . . . . .
C104 C -0.2069(5) -0.6772(4) -0.6393(3) 0.0474 1.0000 Uani . . . . . .
C105 C -0.2195(5) -0.7258(4) -0.6014(3) 0.0502 1.0000 Uani . . . . . .
C106 C -0.2115(4) -0.7123(4) -0.5489(3) 0.0452 1.0000 Uani . . . . . .
C107 C -0.2365(5) -0.7683(4) -0.5146(3) 0.0534 1.0000 Uani . . . . . .
C108 C -0.2183(5) -0.7361(4) -0.4674(3) 0.0508 1.0000 Uani . . . . . .
C109 C -0.1800(4) -0.6588(4) -0.4722(3) 0.0424 1.0000 Uani . . . . . .
C110 C -0.1489(4) -0.6031(4) -0.4347(3) 0.0432 1.0000 Uani . . . . . .
C111 C -0.1135(4) -0.5291(4) -0.4437(2) 0.0408 1.0000 Uani . . . . . .
C112 C -0.0763(4) -0.4674(4) -0.4064(2) 0.0410 1.0000 Uani . . . . . .
C113 C -0.0573(4) -0.4084(4) -0.4338(3) 0.0450 1.0000 Uani . . . . . .
C114 C -0.0822(4) -0.4312(4) -0.4869(2) 0.0387 1.0000 Uani . . . . . .
C115 C -0.0801(4) -0.3837(3) -0.5254(3) 0.0426 1.0000 Uani . . . . . .
C116 C -0.1088(4) -0.3948(4) -0.5769(3) 0.0433 1.0000 Uani . . . . . .
C117 C -0.1245(5) -0.3384(4) -0.6115(3) 0.0457 1.0000 Uani . . . . . .
C118 C -0.1538(4) -0.3709(4) -0.6584(3) 0.0456 1.0000 Uani . . . . . .
C119 C -0.1567(4) -0.4477(4) -0.6541(3) 0.0442 1.0000 Uani . . . . . .
C120 C -0.1791(4) -0.5036(4) -0.6921(2) 0.0433 1.0000 Uani . . . . . .
C121 C -0.1941(5) -0.4821(4) -0.7456(3) 0.0471 1.0000 Uani . . . . . .
C122 C -0.2823(5) -0.4913(4) -0.7722(3) 0.0561 1.0000 Uani . . . . . .
C123 C -0.2992(6) -0.4712(4) -0.8217(3) 0.0546 1.0000 Uani . . . . . .
C124 C -0.2274(6) -0.4406(4) -0.8447(3) 0.0565 1.0000 Uani . . . . . .
C125 C -0.1389(6) -0.4306(4) -0.8184(3) 0.0595 1.0000 Uani . . . . . .
C126 C -0.1227(5) -0.4522(4) -0.7692(3) 0.0554 1.0000 Uani . . . . . .
C127 C -0.1563(4) -0.6223(4) -0.3812(3) 0.0440 1.0000 Uani . . . . . .
C128 C -0.2355(5) -0.6200(4) -0.3633(3) 0.0497 1.0000 Uani . . . . . .
C129 C -0.2448(6) -0.6378(5) -0.3146(3) 0.0676 1.0000 Uani . . . . . .
C130 C -0.1731(7) -0.6586(5) -0.2829(3) 0.0669 1.0000 Uani . . . . . .
C131 C -0.0962(5) -0.6616(4) -0.3005(3) 0.0599 1.0000 Uani . . . . . .
C132 C -0.0869(5) -0.6433(4) -0.3488(3) 0.0531 1.0000 Uani . . . . . .
C133 C -0.3950(6) -0.4816(5) -0.8487(3) 0.0738 1.0000 Uani . . . . . .
C134 C -0.5972(7) -0.5106(7) -0.7749(4) 0.0891 1.0000 Uani . . . . . .
C135 C -0.5869(6) -0.5877(6) -0.7738(4) 0.0801 1.0000 Uani . . . . . .
C136 C -0.4718(7) -0.6543(5) -0.7500(4) 0.0765 1.0000 Uani . . . . . .
C137 C -0.4392(6) -0.6484(5) -0.6946(4) 0.0719 1.0000 Uani . . . . . .
C138 C -0.4920(5) -0.6290(5) -0.6183(3) 0.0633 1.0000 Uani . . . . . .
C139 C -0.4211(6) -0.6502(6) -0.5878(4) 0.0765 1.0000 Uani . . . . . .
C140 C -0.4135(6) -0.6460(6) -0.5351(4) 0.0798 1.0000 Uani . . . . . .
C141 C -0.4747(5) -0.6210(5) -0.5129(3) 0.0675 1.0000 Uani . . . . . .
C142 C -0.6140(5) -0.5716(5) -0.5221(4) 0.0654 1.0000 Uani . . . . . .
C143 C -0.6828(5) -0.5492(5) -0.5525(4) 0.0729 1.0000 Uani . . . . . .
C144 C -0.6883(6) -0.5527(6) -0.6039(4) 0.0764 1.0000 Uani . . . . . .
C145 C -0.6292(5) -0.5787(5) -0.6257(3) 0.0660 1.0000 Uani . . . . . .
C146 C -0.5566(5) -0.6022(4) -0.5961(3) 0.0532 1.0000 Uani . . . . . .
C147 C -0.5482(5) -0.5989(4) -0.5448(3) 0.0588 1.0000 Uani . . . . . .
C148 C -0.6655(6) -0.5469(6) -0.4458(4) 0.0779 1.0000 Uani . . . . . .
C149 C -0.6350(6) -0.5518(6) -0.3922(4) 0.0825 1.0000 Uani . . . . . .
C150 C -0.5809(7) -0.6375(7) -0.3414(4) 0.0922 1.0000 Uani . . . . . .
C151 C -0.5949(8) -0.7189(9) -0.3359(6) 0.1323 1.0000 Uani . . . . . .
C152 C -0.3330(8) -0.6409(7) -0.2970(4) 0.0994 1.0000 Uani . . . . . .
C153 C -0.2388(6) -0.7745(4) -0.4202(3) 0.0641 1.0000 Uani . . . . . .
C154 C -0.2011(7) -0.6383(5) -0.7750(3) 0.0732 1.0000 Uani . . . . . .
C155 C -0.1847(6) -0.3321(4) -0.7046(3) 0.0600 1.0000 Uani . . . . . .
C156 C -0.0581(5) -0.4677(4) -0.3505(3) 0.0520 1.0000 Uani . . . . . .
C157 C -0.2799(5) -0.8454(4) -0.5312(3) 0.1777 1.0000 Uani D U . . . .
C158 C -0.3825(6) -0.8586(4) -0.5424(4) 0.1963 1.0000 Uani D U . . . .
C159 C -0.4255(7) -0.9398(4) -0.5562(5) 0.2149 1.0000 Uani D U . . . .
C160 C -0.5231(8) -0.9645(5) -0.5574(6) 0.2298 1.0000 Uani D U . . . .
C161 C -0.5713(9) -1.0371(6) -0.5841(6) 0.2378 1.0000 Uani D U . . . .
C162 C -0.5160(9) -1.0742(7) -0.6090(6) 0.2407 1.0000 Uani D U . . . .
C163 C -0.2312(8) -0.7775(5) -0.7116(4) 0.0889 1.0000 Uani D U . . . .
C164 C -0.1457(8) -0.8057(5) -0.7079(4) 0.0987 1.0000 Uani D U . . . .
C165 C -0.1638(8) -0.8852(5) -0.7241(5) 0.1109 1.0000 Uani D U . . . .
C166 C -0.0872(13) -0.9119(12) -0.7366(8) 0.1139 0.5000 Uani D U . 5 1 .
C167 C -0.0088(14) -0.8987(13) -0.6931(9) 0.1196 0.5000 Uani D U . 5 1 .
C168 C 0.0573(16) -0.9441(14) -0.6943(10) 0.1224 0.5000 Uani D U . 5 1 .
C366 C -0.188(2) -0.9464(7) -0.6889(8) 0.1198 0.5000 Uani D U . 5 2 .
C367 C -0.194(2) -1.0213(8) -0.7031(9) 0.1173 0.5000 Uani D U . 5 2 .
C368 C -0.2178(19) -1.0953(9) -0.6836(8) 0.1068 0.5000 Uani D U . 5 2 .
C169 C -0.1120(5) -0.2600(4) -0.5960(3) 0.0753 1.0000 Uani D U . . . .
C170 C -0.0198(6) -0.2133(4) -0.5978(4) 0.0932 1.0000 Uani D U . . . .
C171 C -0.0108(7) -0.1348(4) -0.5808(5) 0.1211 1.0000 Uani D U . . . .
C172 C 0.0761(8) -0.0840(5) -0.5768(6) 0.1488 1.0000 Uani D U . . . .
C173 C 0.0869(9) -0.0084(6) -0.5545(6) 0.1667 1.0000 Uani D U . . . .
C174 C 0.1820(9) 0.0344(7) -0.5438(6) 0.1774 1.0000 Uani D U . . . .
C175 C -0.0229(5) -0.3299(4) -0.4142(3) 0.0623 1.0000 Uani D U . . . .
C176 C -0.0951(6) -0.2904(5) -0.4107(3) 0.0755 1.0000 Uani D U . . . .
C177 C -0.1607(10) -0.2775(10) -0.4522(6) 0.0731 0.5000 Uani D U . 1 1 .
C178 C -0.2374(10) -0.2427(10) -0.4450(6) 0.0777 0.5000 Uani D U . 1 1 .
C179 C -0.2962(11) -0.2287(11) -0.4949(7) 0.0860 0.5000 Uani D U . 1 1 .
C180 C -0.3729(12) -0.1946(12) -0.4869(8) 0.0924 0.5000 Uani D U . 1 1 .
C377 C -0.1391(12) -0.2911(11) -0.3680(7) 0.0898 0.5000 Uani D U . 1 2 .
C378 C -0.2112(13) -0.2464(12) -0.3709(7) 0.1001 0.5000 Uani D U . 1 2 .
C379 C -0.2488(14) -0.2464(13) -0.3238(8) 0.1058 0.5000 Uani D U . 1 2 .
C380 C -0.3111(16) -0.2020(14) -0.3155(9) 0.1092 0.5000 Uani D U . 1 2 .
H1 H -0.1365 0.3055 -0.0925 0.0500 1.0000 Uiso . . . . . .
H2 H 0.0183 0.3043 -0.0818 0.0500 1.0000 Uiso . . . . . .
H3 H -0.1571 -0.6013 -0.5414 0.0500 1.0000 Uiso . . . . . .
H4 H -0.1335 -0.5092 -0.5949 0.0500 1.0000 Uiso . . . . . .
H51 H 0.1301 0.4171 0.0381 0.0466 1.0000 Uiso . . . . . .
H151 H -0.2434 0.1913 -0.2127 0.0457 1.0000 Uiso . . . . . .
H221 H -0.2975 0.2972 0.0512 0.0542 1.0000 Uiso . . . . . .
H241 H -0.5016 0.4070 0.0477 0.0587 1.0000 Uiso . . . . . .
H251 H -0.4726 0.4563 -0.0300 0.0609 1.0000 Uiso . . . . . .
H261 H -0.3527 0.4286 -0.0667 0.0534 1.0000 Uiso . . . . . .
H281 H 0.1680 0.1164 -0.1135 0.0470 1.0000 Uiso . . . . . .
H301 H 0.3706 0.1315 -0.1967 0.0606 1.0000 Uiso . . . . . .
H311 H 0.3569 0.2509 -0.2174 0.0636 1.0000 Uiso . . . . . .
H321 H 0.2456 0.3020 -0.1901 0.0504 1.0000 Uiso . . . . . .
H331 H -0.4451 0.3522 0.1241 0.0705 1.0000 Uiso . . . . . .
H332 H -0.3594 0.3141 0.1266 0.0705 1.0000 Uiso . . . . . .
H341 H -0.3544 0.1840 0.1644 0.0756 1.0000 Uiso . . . . . .
H342 H -0.3636 0.0987 0.1485 0.0756 1.0000 Uiso . . . . . .
H351 H -0.2108 0.1559 0.1619 0.0667 1.0000 Uiso . . . . . .
H352 H -0.2434 0.1369 0.1013 0.0667 1.0000 Uiso . . . . . .
H361 H -0.1231 0.3253 0.1228 0.0700 1.0000 Uiso . . . . . .
H362 H -0.0995 0.2587 0.1570 0.0700 1.0000 Uiso . . . . . .
H371 H -0.0345 0.2800 0.0794 0.0669 1.0000 Uiso . . . . . .
H372 H -0.1354 0.2406 0.0498 0.0669 1.0000 Uiso . . . . . .
H391 H -0.0098 0.2252 0.0121 0.0671 1.0000 Uiso . . . . . .
H401 H 0.0842 0.1696 -0.0309 0.0754 1.0000 Uiso . . . . . .
H411 H 0.1303 0.0643 -0.0015 0.0790 1.0000 Uiso . . . . . .
H431 H 0.0786 -0.0863 0.1335 0.0740 1.0000 Uiso . . . . . .
H441 H -0.0158 -0.0326 0.1761 0.0728 1.0000 Uiso . . . . . .
H451 H -0.0636 0.0720 0.1464 0.0662 1.0000 Uiso . . . . . .
H481 H 0.2043 -0.0897 0.1074 0.0798 1.0000 Uiso . . . . . .
H482 H 0.1285 -0.1426 0.0650 0.0798 1.0000 Uiso . . . . . .
H491 H 0.2627 -0.1541 0.0444 0.0976 1.0000 Uiso . . . . . .
H492 H 0.2288 -0.0971 0.0045 0.0976 1.0000 Uiso . . . . . .
H501 H 0.4426 0.0102 0.0416 0.1020 1.0000 Uiso . . . . . .
H502 H 0.3814 -0.0460 -0.0042 0.1020 1.0000 Uiso . . . . . .
H511 H 0.3285 0.0790 0.0317 0.0910 1.0000 Uiso . . . . . .
H512 H 0.2740 0.0251 -0.0168 0.0910 1.0000 Uiso . . . . . .
H521 H 0.2743 0.0083 -0.1686 0.0749 1.0000 Uiso . . . . . .
H522 H 0.2334 0.0186 -0.1177 0.0749 1.0000 Uiso . . . . . .
H531 H 0.3142 0.2607 -0.0907 0.0642 1.0000 Uiso . . . . . .
H532 H 0.3661 0.3388 -0.0617 0.0642 1.0000 Uiso . . . . . .
H533 H 0.3460 0.2659 -0.0294 0.0642 1.0000 Uiso . . . . . .
H541 H -0.1315 0.5000 0.0880 0.0605 1.0000 Uiso . . . . . .
H542 H -0.2060 0.4956 0.0364 0.0605 1.0000 Uiso . . . . . .
H543 H -0.2178 0.4306 0.0760 0.0605 1.0000 Uiso . . . . . .
H551 H -0.4340 0.2811 -0.0570 0.0657 1.0000 Uiso . . . . . .
H552 H -0.4823 0.2698 -0.1163 0.0657 1.0000 Uiso . . . . . .
H553 H -0.4669 0.1995 -0.0840 0.0657 1.0000 Uiso . . . . . .
H561 H 0.0214 0.1306 -0.2756 0.0542 1.0000 Uiso . . . . . .
H562 H 0.1098 0.1948 -0.2533 0.0542 1.0000 Uiso . . . . . .
H563 H 0.0908 0.1181 -0.2252 0.0542 1.0000 Uiso . . . . . .
H571 H 0.3429 0.4094 0.0180 0.0748 1.0000 Uiso . . . . . .
H572 H 0.2623 0.4199 0.0474 0.0748 1.0000 Uiso . . . . . .
H581 H 0.3708 0.3567 0.0918 0.0966 1.0000 Uiso . . . . . .
H582 H 0.3253 0.2889 0.0507 0.0966 1.0000 Uiso . . . . . .
H591 H 0.2443 0.3429 0.1253 0.1060 0.5000 Uiso . . . 4 1 .
H592 H 0.1854 0.2870 0.0788 0.1060 0.5000 Uiso . . . 4 1 .
H2591 H 0.2197 0.3316 0.1128 0.1065 0.5000 Uiso . . . 4 2 .
H2592 H 0.1893 0.2676 0.0679 0.1065 0.5000 Uiso . . . 4 2 .
H601 H 0.3240 0.2557 0.1520 0.1140 1.0000 Uiso . . . . . .
H602 H 0.2607 0.1998 0.1067 0.1140 1.0000 Uiso . . . . . .
H611 H 0.2110 0.2421 0.1946 0.1202 0.5000 Uiso . . . 2 1 .
H612 H 0.1433 0.1903 0.1485 0.1202 0.5000 Uiso . . . 2 1 .
H2611 H 0.3179 0.1723 0.0972 0.1230 0.5000 Uiso . . . 2 2 .
H2612 H 0.2084 0.1464 0.0911 0.1230 0.5000 Uiso . . . 2 2 .
H2621 H 0.2776 0.0650 0.1353 0.1283 0.5000 Uiso . . . . . .
H2622 H 0.3337 0.1291 0.1774 0.1283 0.5000 Uiso . . . . . .
H2623 H 0.2241 0.1032 0.1713 0.1283 0.5000 Uiso . . . . . .
H621 H 0.1909 0.1184 0.2149 0.1233 0.5000 Uiso . . . . . .
H622 H 0.2961 0.1514 0.2105 0.1233 0.5000 Uiso . . . . . .
H623 H 0.2284 0.0996 0.1644 0.1233 0.5000 Uiso . . . . . .
H631 H 0.0105 0.5317 0.0903 0.0687 1.0000 Uiso . . . . . .
H632 H 0.0950 0.5038 0.0743 0.0687 1.0000 Uiso . . . . . .
H641 H -0.0112 0.4401 0.1473 0.0848 1.0000 Uiso . . . . . .
H642 H 0.0629 0.4022 0.1276 0.0848 1.0000 Uiso . . . . . .
H651 H 0.1051 0.5392 0.1821 0.1055 1.0000 Uiso . . . . . .
H652 H 0.1784 0.4992 0.1636 0.1055 1.0000 Uiso . . . . . .
H661 H 0.1791 0.4837 0.2489 0.1260 1.0000 Uiso . . . . . .
H662 H 0.0705 0.4494 0.2379 0.1260 1.0000 Uiso . . . . . .
H671 H 0.1947 0.3771 0.2519 0.1396 1.0000 Uiso . . . . . .
H672 H 0.1648 0.3718 0.1905 0.1396 1.0000 Uiso . . . . . .
H681 H 0.0944 0.2708 0.2253 0.1455 0.5000 Uiso . . . 3 1 .
H682 H 0.0508 0.3205 0.2596 0.1455 0.5000 Uiso . . . 3 1 .
H683 H 0.0209 0.3152 0.1982 0.1455 0.5000 Uiso . . . 3 1 .
H691 H -0.4655 0.1855 -0.1843 0.0655 1.0000 Uiso . . . . . .
H692 H -0.3892 0.1877 -0.2197 0.0655 1.0000 Uiso . . . . . .
H701 H -0.4250 0.0852 -0.1439 0.0765 1.0000 Uiso . . . . . .
H702 H -0.3464 0.0880 -0.1778 0.0765 1.0000 Uiso . . . . . .
H711 H -0.5369 0.0493 -0.2133 0.1061 1.0000 Uiso . . . . . .
H712 H -0.4639 0.0636 -0.2513 0.1061 1.0000 Uiso . . . . . .
H721 H -0.4796 -0.0486 -0.1816 0.1302 1.0000 Uiso . . . . . .
H722 H -0.4074 -0.0345 -0.2202 0.1302 1.0000 Uiso . . . . . .
H731 H -0.5978 -0.0838 -0.2481 0.1514 1.0000 Uiso . . . . . .
H732 H -0.5300 -0.0632 -0.2886 0.1514 1.0000 Uiso . . . . . .
H741 H -0.5670 -0.1899 -0.2807 0.1664 1.0000 Uiso . . . . . .
H742 H -0.5270 -0.1786 -0.2202 0.1664 1.0000 Uiso . . . . . .
H743 H -0.4592 -0.1580 -0.2608 0.1664 1.0000 Uiso . . . . . .
H751 H -0.1932 0.1708 -0.2806 0.0656 1.0000 Uiso . . . . . .
H752 H -0.1093 0.1450 -0.2992 0.0656 1.0000 Uiso . . . . . .
H761 H -0.2264 0.0649 -0.2384 0.0829 1.0000 Uiso . . . . . .
H762 H -0.1395 0.0395 -0.2535 0.0829 1.0000 Uiso . . . . . .
H771 H -0.2140 0.0317 -0.3396 0.1013 1.0000 Uiso . . . . . .
H772 H -0.3033 0.0436 -0.3188 0.1013 1.0000 Uiso . . . . . .
H781 H -0.3162 -0.0641 -0.2783 0.1301 1.0000 Uiso . . . . . .
H782 H -0.2197 -0.0743 -0.2906 0.1301 1.0000 Uiso . . . . . .
H791 H -0.3817 -0.0910 -0.3589 0.1486 1.0000 Uiso . . . . . .
H792 H -0.2851 -0.0943 -0.3746 0.1486 1.0000 Uiso . . . . . .
H801 H -0.3779 -0.2088 -0.3794 0.1557 1.0000 Uiso . . . . . .
H802 H -0.3855 -0.2007 -0.3200 0.1557 1.0000 Uiso . . . . . .
H803 H -0.2890 -0.2040 -0.3357 0.1557 1.0000 Uiso . . . . . .
H1051 H -0.2370 -0.7783 -0.6130 0.0600 1.0000 Uiso . . . . . .
H1151 H -0.0528 -0.3318 -0.5140 0.0526 1.0000 Uiso . . . . . .
H1221 H -0.3341 -0.5127 -0.7551 0.0659 1.0000 Uiso . . . . . .
H1241 H -0.2388 -0.4254 -0.8803 0.0704 1.0000 Uiso . . . . . .
H1251 H -0.0872 -0.4080 -0.8352 0.0748 1.0000 Uiso . . . . . .
H1261 H -0.0593 -0.4460 -0.7508 0.0676 1.0000 Uiso . . . . . .
H1281 H -0.2861 -0.6052 -0.3861 0.0617 1.0000 Uiso . . . . . .
H1301 H -0.1785 -0.6712 -0.2474 0.0795 1.0000 Uiso . . . . . .
H1311 H -0.0461 -0.6773 -0.2779 0.0692 1.0000 Uiso . . . . . .
H1321 H -0.0297 -0.6450 -0.3608 0.0621 1.0000 Uiso . . . . . .
H1331 H -0.3957 -0.4741 -0.8855 0.0833 1.0000 Uiso . . . . . .
H1332 H -0.4290 -0.5320 -0.8442 0.0833 1.0000 Uiso . . . . . .
H1341 H -0.6592 -0.5106 -0.7687 0.1058 1.0000 Uiso . . . . . .
H1342 H -0.5515 -0.4821 -0.7468 0.1058 1.0000 Uiso . . . . . .
H1351 H -0.6209 -0.6149 -0.8058 0.0922 1.0000 Uiso . . . . . .
H1352 H -0.6110 -0.6115 -0.7444 0.0922 1.0000 Uiso . . . . . .
H1361 H -0.5273 -0.6944 -0.7580 0.0924 1.0000 Uiso . . . . . .
H1362 H -0.4237 -0.6659 -0.7671 0.0924 1.0000 Uiso . . . . . .
H1371 H -0.4253 -0.6956 -0.6831 0.0893 1.0000 Uiso . . . . . .
H1372 H -0.3834 -0.6087 -0.6863 0.0893 1.0000 Uiso . . . . . .
H1391 H -0.3755 -0.6685 -0.6034 0.0976 1.0000 Uiso . . . . . .
H1401 H -0.3623 -0.6615 -0.5134 0.0996 1.0000 Uiso . . . . . .
H1411 H -0.4687 -0.6180 -0.4753 0.0830 1.0000 Uiso . . . . . .
H1431 H -0.7286 -0.5306 -0.5372 0.0918 1.0000 Uiso . . . . . .
H1441 H -0.7378 -0.5353 -0.6257 0.0938 1.0000 Uiso . . . . . .
H1451 H -0.6365 -0.5816 -0.6634 0.0794 1.0000 Uiso . . . . . .
H1481 H -0.7266 -0.5795 -0.4568 0.0981 1.0000 Uiso . . . . . .
H1482 H -0.6681 -0.4957 -0.4538 0.0981 1.0000 Uiso . . . . . .
H1491 H -0.6724 -0.5288 -0.3729 0.1006 1.0000 Uiso . . . . . .
H1492 H -0.5703 -0.5254 -0.3830 0.1006 1.0000 Uiso . . . . . .
H1501 H -0.5194 -0.6172 -0.3491 0.1130 1.0000 Uiso . . . . . .
H1502 H -0.5874 -0.6133 -0.3095 0.1130 1.0000 Uiso . . . . . .
H1511 H -0.5904 -0.7418 -0.3687 0.1675 1.0000 Uiso . . . . . .
H1512 H -0.6568 -0.7376 -0.3282 0.1675 1.0000 Uiso . . . . . .
H1521 H -0.3633 -0.6032 -0.3134 0.1311 1.0000 Uiso . . . . . .
H1522 H -0.3229 -0.6330 -0.2595 0.1311 1.0000 Uiso . . . . . .
H1531 H -0.2188 -0.7389 -0.3904 0.0739 1.0000 Uiso . . . . . .
H1532 H -0.2059 -0.8146 -0.4148 0.0739 1.0000 Uiso . . . . . .
H1533 H -0.3051 -0.7952 -0.4241 0.0739 1.0000 Uiso . . . . . .
H1541 H -0.2139 -0.6891 -0.7898 0.0891 1.0000 Uiso . . . . . .
H1542 H -0.2479 -0.6131 -0.7919 0.0891 1.0000 Uiso . . . . . .
H1543 H -0.1401 -0.6114 -0.7802 0.0891 1.0000 Uiso . . . . . .
H1551 H -0.2030 -0.3672 -0.7347 0.0743 1.0000 Uiso . . . . . .
H1552 H -0.1342 -0.2915 -0.7105 0.0743 1.0000 Uiso . . . . . .
H1553 H -0.2372 -0.3119 -0.6994 0.0743 1.0000 Uiso . . . . . .
H1561 H -0.0328 -0.4168 -0.3361 0.0612 1.0000 Uiso . . . . . .
H1562 H -0.0136 -0.4982 -0.3395 0.0612 1.0000 Uiso . . . . . .
H1563 H -0.1156 -0.4882 -0.3382 0.0612 1.0000 Uiso . . . . . .
H1571 H -0.2584 -0.8577 -0.5625 0.1998 1.0000 Uiso . . . . . .
H1572 H -0.2618 -0.8776 -0.5039 0.1998 1.0000 Uiso . . . . . .
H1581 H -0.4010 -0.8290 -0.5712 0.2206 1.0000 Uiso . . . . . .
H1582 H -0.4040 -0.8436 -0.5118 0.2206 1.0000 Uiso . . . . . .
H1591 H -0.4137 -0.9507 -0.5906 0.2413 1.0000 Uiso . . . . . .
H1592 H -0.3944 -0.9688 -0.5310 0.2413 1.0000 Uiso . . . . . .
H1601 H -0.5524 -0.9267 -0.5743 0.2589 1.0000 Uiso . . . . . .
H1602 H -0.5325 -0.9672 -0.5216 0.2589 1.0000 Uiso . . . . . .
H1611 H -0.6219 -1.0287 -0.6103 0.2681 1.0000 Uiso . . . . . .
H1612 H -0.5964 -1.0698 -0.5585 0.2681 1.0000 Uiso . . . . . .
H1621 H -0.5537 -1.1213 -0.6254 0.2718 1.0000 Uiso . . . . . .
H1622 H -0.4909 -1.0428 -0.6352 0.2718 1.0000 Uiso . . . . . .
H1623 H -0.4653 -1.0839 -0.5835 0.2718 1.0000 Uiso . . . . . .
H1631 H -0.2608 -0.7810 -0.7479 0.1089 1.0000 Uiso . . . . . .
H1632 H -0.2723 -0.8090 -0.6917 0.1089 1.0000 Uiso . . . . . .
H1641 H -0.1064 -0.7769 -0.7299 0.1215 1.0000 Uiso . . . . . .
H1642 H -0.1135 -0.7990 -0.6720 0.1215 1.0000 Uiso . . . . . .
H1651 H -0.2124 -0.8941 -0.7547 0.1343 1.0000 Uiso . . . . . .
H1652 H -0.1857 -0.9141 -0.6960 0.1343 1.0000 Uiso . . . . . .
H3661 H -0.2475 -0.9438 -0.6807 0.1421 0.5000 Uiso . . . . . .
H3662 H -0.1406 -0.9349 -0.6576 0.1421 0.5000 Uiso . . . . . .
H3671 H -0.2376 -1.0271 -0.7359 0.1384 0.5000 Uiso . . . . . .
H3672 H -0.1322 -1.0195 -0.7098 0.1384 0.5000 Uiso . . . . . .
H3681 H -0.2120 -1.1321 -0.7091 0.1267 0.5000 Uiso . . . . . .
H3682 H -0.2813 -1.1055 -0.6775 0.1267 0.5000 Uiso . . . . . .
H3683 H -0.1759 -1.0980 -0.6513 0.1267 0.5000 Uiso . . . . . .
H1661 H -0.1072 -0.9654 -0.7452 0.1385 0.5000 Uiso . . . . . .
H1662 H -0.0671 -0.8862 -0.7663 0.1385 0.5000 Uiso . . . . . .
H1671 H 0.0239 -0.8466 -0.6927 0.1451 0.5000 Uiso . . . . . .
H1672 H -0.0336 -0.9079 -0.6612 0.1451 0.5000 Uiso . . . . . .
H1681 H 0.1063 -0.9311 -0.6640 0.1486 0.5000 Uiso . . . . . .
H1682 H 0.0839 -0.9353 -0.7256 0.1486 0.5000 Uiso . . . . . .
H1683 H 0.0264 -0.9965 -0.6942 0.1486 0.5000 Uiso . . . . . .
H1691 H -0.1575 -0.2398 -0.6191 0.0936 1.0000 Uiso . . . . . .
H1692 H -0.1231 -0.2572 -0.5606 0.0936 1.0000 Uiso . . . . . .
H1701 H -0.0087 -0.2147 -0.6332 0.1113 1.0000 Uiso . . . . . .
H1702 H 0.0264 -0.2334 -0.5751 0.1113 1.0000 Uiso . . . . . .
H1711 H -0.0550 -0.1151 -0.6053 0.1406 1.0000 Uiso . . . . . .
H1712 H -0.0280 -0.1353 -0.5466 0.1406 1.0000 Uiso . . . . . .
H1721 H 0.0900 -0.0789 -0.6117 0.1706 1.0000 Uiso . . . . . .
H1722 H 0.1217 -0.1064 -0.5555 0.1706 1.0000 Uiso . . . . . .
H1731 H 0.0507 0.0183 -0.5788 0.1905 1.0000 Uiso . . . . . .
H1732 H 0.0630 -0.0125 -0.5221 0.1905 1.0000 Uiso . . . . . .
H1741 H 0.1841 0.0837 -0.5291 0.2020 1.0000 Uiso . . . . . .
H1742 H 0.2068 0.0395 -0.5759 0.2020 1.0000 Uiso . . . . . .
H1743 H 0.2191 0.0087 -0.5192 0.2020 1.0000 Uiso . . . . . .
H1751 H 0.0160 -0.3037 -0.4374 0.0738 1.0000 Uiso . . . . . .
H1752 H 0.0140 -0.3292 -0.3797 0.0738 1.0000 Uiso . . . . . .
H1761 H -0.1309 -0.3176 -0.3864 0.0903 1.0000 Uiso . . . . . .
H1762 H -0.0629 -0.2411 -0.3954 0.0903 1.0000 Uiso . . . . . .
H3771 H -0.1686 -0.3428 -0.3633 0.1068 0.5000 Uiso . . . 1 2 .
H3772 H -0.0917 -0.2721 -0.3378 0.1068 0.5000 Uiso . . . 1 2 .
H3781 H -0.2614 -0.2672 -0.3994 0.1194 0.5000 Uiso . . . 1 2 .
H3782 H -0.1835 -0.1951 -0.3775 0.1194 0.5000 Uiso . . . 1 2 .
H3791 H -0.2806 -0.2979 -0.3203 0.1267 0.5000 Uiso . . . 1 2 .
H3792 H -0.1958 -0.2319 -0.2957 0.1267 0.5000 Uiso . . . 1 2 .
H3801 H -0.3277 -0.2106 -0.2814 0.1309 0.5000 Uiso . . . 1 2 .
H3802 H -0.3668 -0.2155 -0.3420 0.1309 0.5000 Uiso . . . 1 2 .
H3803 H -0.2819 -0.1495 -0.3175 0.1309 0.5000 Uiso . . . 1 2 .
H1771 H -0.1894 -0.3260 -0.4698 0.0885 0.5000 Uiso . . . 1 1 .
H1772 H -0.1260 -0.2457 -0.4750 0.0885 0.5000 Uiso . . . 1 1 .
H1781 H -0.2770 -0.2756 -0.4250 0.0944 0.5000 Uiso . . . 1 1 .
H1782 H -0.2112 -0.1951 -0.4257 0.0944 0.5000 Uiso . . . 1 1 .
H1791 H -0.3221 -0.2762 -0.5144 0.1037 0.5000 Uiso . . . 1 1 .
H1792 H -0.2569 -0.1954 -0.5148 0.1037 0.5000 Uiso . . . 1 1 .
H1801 H -0.4082 -0.1870 -0.5204 0.1112 0.5000 Uiso . . . 1 1 .
H1802 H -0.4131 -0.2276 -0.4673 0.1112 0.5000 Uiso . . . 1 1 .
H1803 H -0.3479 -0.1468 -0.4677 0.1112 0.5000 Uiso . . . 1 1 .
H2681 H 0.1580 0.2862 0.2603 0.1394 0.5000 Uiso . . . 3 2 .
H2682 H 0.1942 0.3605 0.2965 0.1394 0.5000 Uiso . . . 3 2 .
H2683 H 0.0860 0.3267 0.2798 0.1394 0.5000 Uiso . . . 3 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 . C1 . 1.367(8) yes
N1 . C4 . 1.367(8) yes
N2 . C6 . 1.370(8) yes
N2 . C9 . 1.387(8) yes
N2 . H2 . 1.005 no
N3 . C11 . 1.392(8) yes
N3 . C14 . 1.360(8) yes
N4 . C16 . 1.350(8) yes
N4 . C19 . 1.385(8) yes
N4 . H1 . 0.959 no
S1 . S2 . 2.025(3) yes
S1 . C33 . 1.843(8) yes
S2 . C34 . 1.811(9) yes
S3 . S4 . 2.022(3) yes
S3 . C51 . 1.789(9) yes
S4 . C52 . 1.825(8) yes
O1 . C35 . 1.410(9) yes
O1 . C36 . 1.418(9) yes
O2 . C37 . 1.434(9) yes
O2 . C38 . 1.364(9) yes
O3 . C42 . 1.361(9) yes
O3 . C48 . 1.441(8) yes
O4 . C49 . 1.420(12) yes
O4 . C50 . 1.430(12) yes
C1 . C2 . 1.479(9) yes
C1 . C20 . 1.420(9) yes
C2 . C3 . 1.362(9) yes
C2 . C54 . 1.490(9) yes
C3 . C4 . 1.446(9) yes
C3 . C63 . 1.498(10) yes
C4 . C5 . 1.395(9) yes
C5 . C6 . 1.387(9) yes
C5 . H51 . 1.000 no
C6 . C7 . 1.449(9) yes
C7 . C8 . 1.368(9) yes
C7 . C57 . 1.491(10) yes
C8 . C9 . 1.453(9) yes
C8 . C53 . 1.531(9) yes
C9 . C10 . 1.385(9) yes
C10 . C11 . 1.409(8) yes
C10 . C27 . 1.501(8) yes
C11 . C12 . 1.482(9) yes
C12 . C13 . 1.359(9) yes
C12 . C56 . 1.494(9) yes
C13 . C14 . 1.475(9) yes
C13 . C75 . 1.499(8) yes
C14 . C15 . 1.397(9) yes
C15 . C16 . 1.376(9) yes
C15 . H151 . 1.000 no
C16 . C17 . 1.445(9) yes
C17 . C18 . 1.365(9) yes
C17 . C69 . 1.508(8) yes
C18 . C19 . 1.449(9) yes
C18 . C55 . 1.506(9) yes
C19 . C20 . 1.395(10) yes
C20 . C21 . 1.490(9) yes
C21 . C22 . 1.409(9) yes
C21 . C26 . 1.381(9) yes
C22 . C23 . 1.399(9) yes
C22 . H221 . 1.000 no
C23 . C24 . 1.390(10) yes
C23 . C33 . 1.491(10) yes
C24 . C25 . 1.378(10) yes
C24 . H241 . 1.000 no
C25 . C26 . 1.397(10) yes
C25 . H251 . 1.000 no
C26 . H261 . 1.000 no
C27 . C28 . 1.377(9) yes
C27 . C32 . 1.405(9) yes
C28 . C29 . 1.370(9) yes
C28 . H281 . 1.000 no
C29 . C30 . 1.393(10) yes
C29 . C52 . 1.507(10) yes
C30 . C31 . 1.381(10) yes
C30 . H301 . 1.000 no
C31 . C32 . 1.368(10) yes
C31 . H311 . 1.000 no
C32 . H321 . 1.000 no
C33 . H331 . 1.000 no
C33 . H332 . 1.000 no
C34 . C35 . 1.510(11) yes
C34 . H341 . 1.000 no
C34 . H342 . 1.000 no
C35 . H351 . 1.000 no
C35 . H352 . 1.000 no
C36 . C37 . 1.504(11) yes
C36 . H361 . 1.000 no
C36 . H362 . 1.000 no
C37 . H371 . 1.000 no
C37 . H372 . 1.000 no
C38 . C39 . 1.378(10) yes
C38 . C46 . 1.440(10) yes
C39 . C40 . 1.409(11) yes
C39 . H391 . 1.000 no
C40 . C41 . 1.369(10) yes
C40 . H401 . 1.000 no
C41 . C47 . 1.412(10) yes
C41 . H411 . 1.000 no
C42 . C43 . 1.369(11) yes
C42 . C47 . 1.426(10) yes
C43 . C44 . 1.391(12) yes
C43 . H431 . 1.000 no
C44 . C45 . 1.369(10) yes
C44 . H441 . 1.000 no
C45 . C46 . 1.402(10) yes
C45 . H451 . 1.000 no
C46 . C47 . 1.413(11) yes
C48 . C49 . 1.504(13) yes
C48 . H481 . 1.000 no
C48 . H482 . 1.000 no
C49 . H491 . 1.000 no
C49 . H492 . 1.000 no
C50 . C51 . 1.516(13) yes
C50 . H501 . 1.000 no
C50 . H502 . 1.000 no
C51 . H511 . 1.000 no
C51 . H512 . 1.000 no
C52 . H521 . 1.000 no
C52 . H522 . 1.000 no
C53 . H531 . 1.000 no
C53 . H532 . 1.000 no
C53 . H533 . 1.000 no
C54 . H541 . 1.000 no
C54 . H542 . 1.000 no
C54 . H543 . 1.000 no
C55 . H551 . 1.000 no
C55 . H552 . 1.000 no
C55 . H553 . 1.000 no
C56 . H561 . 1.000 no
C56 . H562 . 1.000 no
C56 . H563 . 1.000 no
C57 . C58 . 1.509(11) yes
C57 . H571 . 1.000 no
C57 . H572 . 1.000 no
C58 . C59 . 1.496(16) yes
C58 . C259 . 1.484(16) yes
C58 . H581 . 1.000 no
C58 . H582 . 1.000 no
C59 . C60 . 1.495(16) yes
C59 . H591 . 1.000 no
C59 . H592 . 1.000 no
C59 . H2591 . 0.832 no
C59 . H2592 . 1.211 no
C259 . C60 . 1.489(15) yes
C259 . H591 . 1.223 no
C259 . H592 . 0.859 no
C259 . H2591 . 1.000 no
C259 . H2592 . 1.000 no
C60 . C61 . 1.437(15) yes
C60 . C261 . 1.458(16) yes
C60 . H601 . 1.000 no
C60 . H602 . 1.000 no
C61 . C62 . 1.536(17) yes
C61 . H611 . 1.000 no
C61 . H612 . 1.000 no
C62 . C262 . 1.46(3) yes
C62 . H2623 . 0.815 no
C62 . H621 . 1.000 no
C62 . H622 . 1.000 no
C62 . H623 . 1.000 no
C261 . C262 . 1.470(17) yes
C261 . H602 . 0.687 no
C261 . H2611 . 1.000 no
C261 . H2612 . 1.000 no
C262 . H2621 . 1.000 no
C262 . H2622 . 1.000 no
C262 . H2623 . 1.000 no
C262 . H623 . 0.835 no
C63 . C64 . 1.532(10) yes
C63 . H631 . 1.000 no
C63 . H632 . 1.000 no
C64 . C65 . 1.497(11) yes
C64 . H641 . 1.000 no
C64 . H642 . 1.000 no
C65 . C66 . 1.516(11) yes
C65 . H651 . 1.000 no
C65 . H652 . 1.000 no
C66 . C67 . 1.480(13) yes
C66 . H661 . 1.000 no
C66 . H662 . 1.000 no
C67 . C68 . 1.448(16) yes
C67 . C268 . 1.487(15) yes
C67 . H671 . 1.000 no
C67 . H672 . 1.000 no
C68 . C268 . 1.44(3) yes
C68 . H681 . 1.000 no
C68 . H682 . 1.001 no
C68 . H683 . 1.000 no
C268 . H671 . 1.131 no
C268 . H2681 . 1.000 no
C268 . H2682 . 1.000 no
C268 . H2683 . 1.000 no
C69 . C70 . 1.510(7) yes
C69 . H691 . 1.000 no
C69 . H692 . 1.000 no
C70 . C71 . 1.515(7) yes
C70 . H701 . 1.000 no
C70 . H702 . 1.000 no
C71 . C72 . 1.492(9) yes
C71 . H711 . 1.000 no
C71 . H712 . 1.000 no
C72 . C73 . 1.495(9) yes
C72 . H721 . 1.000 no
C72 . H722 . 1.000 no
C73 . C74 . 1.508(11) yes
C73 . H731 . 1.000 no
C73 . H732 . 1.000 no
C74 . H741 . 1.000 no
C74 . H742 . 1.000 no
C74 . H743 . 1.000 no
C75 . C76 . 1.501(7) yes
C75 . H751 . 1.000 no
C75 . H752 . 1.000 no
C76 . C77 . 1.497(8) yes
C76 . H761 . 1.000 no
C76 . H762 . 1.000 no
C77 . C78 . 1.526(9) yes
C77 . H771 . 1.000 no
C77 . H772 . 1.000 no
C78 . C79 . 1.461(9) yes
C78 . H781 . 1.000 no
C78 . H782 . 1.000 no
C79 . C80 . 1.496(10) yes
C79 . H791 . 1.000 no
C79 . H792 . 1.000 no
C80 . C380 . 0.98(2) yes
C80 . H801 . 1.000 no
C80 . H802 . 1.000 no
C80 . H803 . 1.000 no
C80 . H3802 . 0.590 no
C80 . H3803 . 1.207 no
N5 . C101 . 1.399(9) yes
N5 . C104 . 1.360(9) yes
N6 . C106 . 1.345(9) yes
N6 . C109 . 1.371(9) yes
N6 . H3 . 1.047 no
N7 . C111 . 1.374(8) yes
N7 . C114 . 1.373(8) yes
N8 . C116 . 1.354(9) yes
N8 . C119 . 1.377(9) yes
N8 . H4 . 0.970 no
S5 . S6 . 2.013(4) yes
S5 . C152 . 1.887(15) yes
S6 . C151 . 1.761(15) yes
S7 . S8 . 2.032(4) yes
S7 . C134 . 1.812(11) yes
S8 . C133 . 1.866(11) yes
O5 . C149 . 1.450(12) yes
O5 . C150 . 1.325(12) yes
O6 . C142 . 1.363(11) yes
O6 . C148 . 1.456(10) yes
O7 . C137 . 1.431(10) yes
O7 . C138 . 1.355(10) yes
O8 . C135 . 1.431(11) yes
O8 . C136 . 1.448(11) yes
C101 . C102 . 1.475(10) yes
C101 . C120 . 1.400(10) yes
C102 . C103 . 1.342(10) yes
C102 . C154 . 1.528(11) yes
C103 . C104 . 1.469(10) yes
C103 . C163 . 1.483(12) yes
C104 . C105 . 1.387(10) yes
C105 . C106 . 1.412(10) yes
C105 . H1051 . 1.000 no
C106 . C107 . 1.442(10) yes
C107 . C108 . 1.360(11) yes
C107 . C157 . 1.491(10) yes
C108 . C109 . 1.464(10) yes
C108 . C153 . 1.514(10) yes
C109 . C110 . 1.395(10) yes
C110 . C111 . 1.421(9) yes
C110 . C127 . 1.506(9) yes
C111 . C112 . 1.475(10) yes
C112 . C113 . 1.346(9) yes
C112 . C156 . 1.484(10) yes
C113 . C114 . 1.450(10) yes
C113 . C175 . 1.516(11) yes
C114 . C115 . 1.376(9) yes
C115 . C116 . 1.379(10) yes
C115 . H1151 . 1.000 no
C116 . C117 . 1.455(9) yes
C117 . C118 . 1.356(10) yes
C117 . C169 . 1.496(10) yes
C118 . C119 . 1.448(10) yes
C118 . C155 . 1.509(10) yes
C119 . C120 . 1.405(10) yes
C120 . C121 . 1.495(9) yes
C121 . C122 . 1.399(10) yes
C121 . C126 . 1.382(10) yes
C122 . C123 . 1.387(10) yes
C122 . H1221 . 1.000 no
C123 . C124 . 1.382(11) yes
C123 . C133 . 1.502(12) yes
C124 . C125 . 1.399(12) yes
C124 . H1241 . 1.000 no
C125 . C126 . 1.387(11) yes
C125 . H1251 . 1.000 no
C126 . H1261 . 1.000 no
C127 . C128 . 1.399(10) yes
C127 . C132 . 1.394(9) yes
C128 . C129 . 1.380(11) yes
C128 . H1281 . 1.000 no
C129 . C130 . 1.407(12) yes
C129 . C152 . 1.507(13) yes
C130 . C131 . 1.364(12) yes
C130 . H1301 . 1.000 no
C131 . C132 . 1.372(11) yes
C131 . H1311 . 1.000 no
C132 . H1321 . 1.000 no
C133 . H1331 . 1.000 no
C133 . H1332 . 1.000 no
C134 . C135 . 1.499(15) yes
C134 . H1341 . 1.000 no
C134 . H1342 . 1.000 no
C135 . H1351 . 1.000 no
C135 . H1352 . 1.000 no
C136 . C137 . 1.485(13) yes
C136 . H1361 . 1.000 no
C136 . H1362 . 1.000 no
C137 . H1371 . 1.000 no
C137 . H1372 . 1.000 no
C138 . C139 . 1.386(11) yes
C138 . C146 . 1.425(11) yes
C139 . C140 . 1.404(13) yes
C139 . H1391 . 1.000 no
C140 . C141 . 1.364(12) yes
C140 . H1401 . 1.000 no
C141 . C147 . 1.443(11) yes
C141 . H1411 . 1.000 no
C142 . C143 . 1.371(12) yes
C142 . C147 . 1.453(11) yes
C143 . C144 . 1.371(14) yes
C143 . H1431 . 1.000 no
C144 . C145 . 1.342(13) yes
C144 . H1441 . 1.000 no
C145 . C146 . 1.418(11) yes
C145 . H1451 . 1.000 no
C146 . C147 . 1.365(11) yes
C148 . C149 . 1.450(14) yes
C148 . H1481 . 1.000 no
C148 . H1482 . 1.000 no
C149 . H1491 . 1.000 no
C149 . H1492 . 1.000 no
C150 . C151 . 1.516(19) yes
C150 . H1501 . 1.000 no
C150 . H1502 . 1.000 no
C151 . H1511 . 1.000 no
C151 . H1512 . 1.000 no
C152 . H1521 . 1.000 no
C152 . H1522 . 1.000 no
C153 . H1531 . 1.000 no
C153 . H1532 . 1.000 no
C153 . H1533 . 1.000 no
C154 . H1541 . 1.000 no
C154 . H1542 . 1.000 no
C154 . H1543 . 1.000 no
C155 . H1551 . 1.000 no
C155 . H1552 . 1.000 no
C155 . H1553 . 1.000 no
C156 . H1561 . 1.000 no
C156 . H1562 . 1.000 no
C156 . H1563 . 1.000 no
C157 . C158 . 1.525(10) yes
C157 . H1571 . 1.000 no
C157 . H1572 . 1.000 no
C158 . C159 . 1.544(9) yes
C158 . H1581 . 1.000 no
C158 . H1582 . 1.000 no
C159 . C160 . 1.471(12) yes
C159 . H1591 . 1.000 no
C159 . H1592 . 1.000 no
C160 . C161 . 1.515(10) yes
C160 . H1601 . 1.000 no
C160 . H1602 . 1.000 no
C161 . C162 . 1.458(14) yes
C161 . H1611 . 1.000 no
C161 . H1612 . 1.000 no
C162 . H1621 . 1.000 no
C162 . H1622 . 1.000 no
C162 . H1623 . 1.000 no
C163 . C164 . 1.520(12) yes
C163 . H1631 . 1.000 no
C163 . H1632 . 1.000 no
C164 . C165 . 1.509(11) yes
C164 . H1641 . 1.000 no
C164 . H1642 . 1.000 no
C165 . C166 . 1.472(15) yes
C165 . C366 . 1.524(15) yes
C165 . H1651 . 1.000 no
C165 . H1652 . 1.000 no
C166 . C167 . 1.508(17) yes
C166 . H1661 . 1.000 no
C166 . H1662 . 1.000 no
C167 . C168 . 1.474(17) yes
C167 . H1671 . 1.000 no
C167 . H1672 . 1.000 no
C168 . H1681 . 1.000 no
C168 . H1682 . 1.000 no
C168 . H1683 . 1.000 no
C366 . C367 . 1.438(16) yes
C366 . H1652 . 0.637 no
C366 . H3661 . 1.000 no
C366 . H3662 . 1.000 no
C367 . C368 . 1.486(16) yes
C367 . H3671 . 1.000 no
C367 . H3672 . 1.001 no
C368 . H3681 . 1.000 no
C368 . H3682 . 1.000 no
C368 . H3683 . 1.000 no
C169 . C170 . 1.508(9) yes
C169 . H1691 . 1.000 no
C169 . H1692 . 1.000 no
C170 . C171 . 1.516(10) yes
C170 . H1701 . 1.000 no
C170 . H1702 . 1.000 no
C171 . C172 . 1.454(9) yes
C171 . H1711 . 1.000 no
C171 . H1712 . 1.000 no
C172 . C173 . 1.506(11) yes
C172 . H1721 . 1.000 no
C172 . H1722 . 1.000 no
C173 . C174 . 1.491(13) yes
C173 . H1731 . 1.000 no
C173 . H1732 . 1.000 no
C174 . H1741 . 1.000 no
C174 . H1742 . 1.000 no
C174 . H1743 . 1.000 no
C175 . C176 . 1.487(9) yes
C175 . H1751 . 1.000 no
C175 . H1752 . 1.000 no
C176 . C177 . 1.435(13) yes
C176 . C377 . 1.432(14) yes
C176 . H1761 . 1.000 no
C176 . H1762 . 1.000 no
C177 . C178 . 1.514(15) yes
C177 . H1771 . 1.000 no
C177 . H1772 . 1.000 no
C178 . C179 . 1.545(16) yes
C178 . H1781 . 1.000 no
C178 . H1782 . 1.000 no
C179 . C180 . 1.512(16) yes
C179 . H1791 . 1.000 no
C179 . H1792 . 1.000 no
C180 . H1801 . 1.000 no
C180 . H1802 . 1.000 no
C180 . H1803 . 1.000 no
C377 . C378 . 1.531(16) yes
C377 . H1761 . 0.747 no
C377 . H3771 . 1.000 no
C377 . H3772 . 1.000 no
C378 . C379 . 1.484(17) yes
C379 . C380 . 1.451(16) yes
C379 . H3791 . 1.000 no
C379 . H3792 . 1.000 no
C380 . H3801 . 1.000 no
C380 . H3802 . 1.001 no
C380 . H3803 . 0.999 no
