#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:00:15 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179044 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300662.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_4300662
loop_
_publ_author_name
'Gurek, Ayse Gul'
'Basova, Tamara '
'Luneau, Dominique'
'Lebrun, Colette'
'Kol'tsov, Evgeny'
'Hassan, Aseel K. '
'Ahsen, Vefa'
_publ_section_title
;
Synthesis, Structure, Spectroscopic Properties and Magnetic Properties of
Mesomorphic Octakis (hexylthio)-Substituted  Phthalocyanine Rare-Earth
Metal Sandwich Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/ic051754n
_journal_year                    2006
_chemical_formula_sum            'C160 H224 N16 S16 Sm'
_chemical_formula_weight         3034.86
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 126.922(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.629(4)
_cell_length_b                   32.861(4)
_cell_length_c                   20.482(2)
_cell_measurement_temperature    298(2)
_cell_volume                     17019(3)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.184
_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/c'
_cod_database_code               4300662
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Sm Sm 0.5000 1.079715(10) 0.2500 0.04818(12) Uani 1 2 d S . .
S1 S 0.77203(7) 1.01903(5) 0.72841(9) 0.0994(7) Uani 1 1 d . . .
S2 S 0.73718(6) 0.93527(4) 0.65201(9) 0.0792(6) Uani 1 1 d . . .
S3 S 0.49388(6) 0.83603(4) 0.11606(9) 0.0825(6) Uani 1 1 d . . .
S4 S 0.42791(5) 0.87578(4) -0.05034(8) 0.0697(5) Uani 1 1 d . . .
S5 S 0.32477(6) 1.13778(5) -0.24461(8) 0.0864(6) Uani 1 1 d . . .
S6 S 0.35070(6) 1.22197(4) -0.16826(8) 0.0785(6) Uani 1 1 d . . .
S7 S 0.62425(8) 1.32214(4) 0.36173(11) 0.1170(9) Uani 1 1 d . . .
S8 S 0.70476(6) 1.28262(4) 0.52300(9) 0.0793(6) Uani 1 1 d . . .
N1 N 0.59097(13) 1.05513(10) 0.3531(2) 0.0494(13) Uani 1 1 d . . .
N2 N 0.52360(13) 1.02497(11) 0.1949(2) 0.0498(13) Uani 1 1 d . . .
N3 N 0.49678(13) 1.10471(10) 0.1339(2) 0.0518(13) Uani 1 1 d . . .
N4 N 0.56375(14) 1.13444(11) 0.2925(2) 0.0554(14) Uani 1 1 d . . .
N5 N 0.57888(14) 0.98329(11) 0.3172(2) 0.0544(13) Uani 1 1 d . . .
N6 N 0.46524(14) 1.04321(11) 0.0511(2) 0.0524(13) Uani 1 1 d . . .
N7 N 0.51388(14) 1.17665(11) 0.1687(2) 0.0542(13) Uani 1 1 d . . .
N8 N 0.63278(14) 1.11598(11) 0.4340(2) 0.0542(13) Uani 1 1 d . . .
C1 C 0.62611(17) 1.07590(13) 0.4249(3) 0.0556(16) Uani 1 1 d . . .
C2 C 0.65811(18) 1.04672(13) 0.4909(3) 0.0548(17) Uani 1 1 d . . .
C3 C 0.69768(19) 1.05155(15) 0.5751(3) 0.068(2) Uani 1 1 d . . .
H3 H 0.7077 1.0773 0.5989 0.081 Uiso 1 1 calc R . .
C4 C 0.72134(19) 1.01670(15) 0.6217(3) 0.0678(19) Uani 1 1 d . . .
C5 C 0.70411(18) 0.97756(14) 0.5873(3) 0.0599(17) Uani 1 1 d . . .
C6 C 0.66369(17) 0.97355(14) 0.5035(3) 0.0598(18) Uani 1 1 d . . .
H6 H 0.6522 0.9480 0.4797 0.072 Uiso 1 1 calc R . .
C7 C 0.64126(17) 1.00827(13) 0.4570(2) 0.0498(16) Uani 1 1 d . . .
C8 C 0.60045(17) 1.01418(13) 0.3698(3) 0.0520(17) Uani 1 1 d . . .
C9 C 0.7916(2) 1.07156(18) 0.7487(3) 0.091(2) Uani 1 1 d . . .
H9A H 0.8027 1.0803 0.7158 0.110 Uiso 1 1 calc R . .
H9B H 0.7621 1.0884 0.7350 0.110 Uiso 1 1 calc R . .
C10 C 0.8371(3) 1.0758(2) 0.8390(4) 0.116(3) Uani 1 1 d . . .
H10A H 0.8267 1.0639 0.8707 0.139 Uiso 1 1 calc R . .
H10B H 0.8672 1.0605 0.8506 0.139 Uiso 1 1 calc R . .
C11 C 0.8538(3) 1.1191(3) 0.8658(5) 0.163(4) Uani 1 1 d . . .
H11A H 0.8227 1.1354 0.8457 0.196 Uiso 1 1 calc R . .
H11B H 0.8703 1.1295 0.8417 0.196 Uiso 1 1 calc R . .
C12 C 0.8949(4) 1.1239(4) 0.9642(7) 0.260(7) Uani 1 1 d . . .
H12A H 0.8869 1.1490 0.9797 0.312 Uiso 1 1 calc R . .
H12B H 0.8891 1.1016 0.9891 0.312 Uiso 1 1 calc R . .
C13 C 0.9397(4) 1.1242(5) 0.9911(9) 0.277(9) Uani 1 1 d . . .
H13A H 0.9454 1.1456 0.9645 0.332 Uiso 1 1 calc R . .
H13B H 0.9484 1.0985 0.9784 0.332 Uiso 1 1 calc R . .
C14 C 0.9789(4) 1.1312(4) 1.0877(6) 0.234(7) Uani 1 1 d . . .
H14A H 1.0146 1.1263 1.1072 0.351 Uiso 1 1 calc R . .
H14B H 0.9698 1.1128 1.1140 0.351 Uiso 1 1 calc R . .
H14C H 0.9756 1.1587 1.0999 0.351 Uiso 1 1 calc R . .
C15 C 0.7069(2) 0.89312(14) 0.5825(3) 0.074(2) Uani 1 1 d . . .
H15A H 0.6695 0.8922 0.5582 0.088 Uiso 1 1 calc R . .
H15B H 0.7105 0.8966 0.5390 0.088 Uiso 1 1 calc R . .
C16 C 0.7331(2) 0.85333(15) 0.6273(3) 0.079(2) Uani 1 1 d . . .
H16A H 0.7301 0.8500 0.6715 0.094 Uiso 1 1 calc R . .
H16B H 0.7703 0.8541 0.6508 0.094 Uiso 1 1 calc R . .
C17 C 0.7063(3) 0.81693(17) 0.5677(4) 0.101(3) Uani 1 1 d . . .
H17A H 0.6695 0.8158 0.5467 0.122 Uiso 1 1 calc R . .
H17B H 0.7072 0.8217 0.5218 0.122 Uiso 1 1 calc R . .
C18 C 0.7316(3) 0.77603(17) 0.6052(4) 0.106(3) Uani 1 1 d . . .
H18A H 0.7684 0.7770 0.6261 0.127 Uiso 1 1 calc R . .
H18B H 0.7306 0.7711 0.6510 0.127 Uiso 1 1 calc R . .
C19 C 0.7054(3) 0.74180(19) 0.5472(5) 0.138(4) Uani 1 1 d . . .
H19A H 0.6688 0.7409 0.5270 0.166 Uiso 1 1 calc R . .
H19B H 0.7057 0.7473 0.5009 0.166 Uiso 1 1 calc R . .
C20 C 0.7289(3) 0.7016(2) 0.5798(5) 0.159(5) Uani 1 1 d . . .
H20A H 0.7101 0.6816 0.5372 0.239 Uiso 1 1 calc R . .
H20B H 0.7268 0.6948 0.6233 0.239 Uiso 1 1 calc R . .
H20C H 0.7653 0.7019 0.6003 0.239 Uiso 1 1 calc R . .
C21 C 0.54394(17) 0.98895(13) 0.2357(2) 0.0502(16) Uani 1 1 d . . .
C22 C 0.52214(17) 0.95548(14) 0.1771(3) 0.0548(17) Uani 1 1 d . . .
C23 C 0.52586(17) 0.91322(13) 0.1855(3) 0.0563(16) Uani 1 1 d . . .
H23 H 0.5477 0.9011 0.2367 0.068 Uiso 1 1 calc R . .
C24 C 0.49549(18) 0.88942(14) 0.1139(3) 0.0572(17) Uani 1 1 d . . .
C25 C 0.46353(17) 0.90863(14) 0.0347(3) 0.0558(17) Uani 1 1 d . . .
C26 C 0.46135(17) 0.95043(14) 0.0287(3) 0.0571(17) Uani 1 1 d . . .
H26 H 0.4410 0.9629 -0.0222 0.069 Uiso 1 1 calc R . .
C27 C 0.48997(17) 0.97378(13) 0.0996(3) 0.0538(16) Uani 1 1 d . . .
C28 C 0.49209(17) 1.01718(13) 0.1123(3) 0.0495(16) Uani 1 1 d . . .
C29 C 0.5473(2) 0.82120(15) 0.2202(3) 0.075(2) Uani 1 1 d . . .
H29A H 0.5807 0.8326 0.2367 0.091 Uiso 1 1 calc R . .
H29B H 0.5403 0.8305 0.2579 0.091 Uiso 1 1 calc R . .
C30 C 0.5485(2) 0.77498(16) 0.2184(4) 0.101(3) Uani 1 1 d . . .
H30A H 0.5574 0.7661 0.1829 0.121 Uiso 1 1 calc R . .
H30B H 0.5140 0.7641 0.1974 0.121 Uiso 1 1 calc R . .
C31 C 0.5906(3) 0.7591(2) 0.3069(5) 0.150(4) Uani 1 1 d . . .
H31A H 0.5979 0.7809 0.3443 0.180 Uiso 1 1 calc R . .
H31B H 0.6230 0.7542 0.3129 0.180 Uiso 1 1 calc R . .
C32 C 0.5762(3) 0.7144(4) 0.3397(6) 0.58(2) Uani 1 1 d D . .
H32A H 0.5975 0.7107 0.3984 0.694 Uiso 1 1 calc R . .
H32B H 0.5390 0.7094 0.3130 0.694 Uiso 1 1 calc R . .
C33 C 0.5984(4) 0.6953(3) 0.2988(7) 0.273(7) Uani 1 1 d D . .
H33A H 0.6324 0.7073 0.3199 0.327 Uiso 1 1 calc R . .
H33B H 0.5746 0.6999 0.2404 0.327 Uiso 1 1 calc R . .
C34 C 0.6054(4) 0.6444(3) 0.3188(6) 0.215(6) Uani 1 1 d . . .
H34A H 0.6228 0.6321 0.2983 0.322 Uiso 1 1 calc R . .
H34B H 0.5711 0.6323 0.2927 0.322 Uiso 1 1 calc R . .
H34C H 0.6261 0.6402 0.3767 0.322 Uiso 1 1 calc R . .
C35 C 0.39208(19) 0.91162(14) -0.1345(3) 0.0639(18) Uani 1 1 d . . .
H35A H 0.3721 0.9303 -0.1259 0.077 Uiso 1 1 calc R . .
H35B H 0.4167 0.9273 -0.1377 0.077 Uiso 1 1 calc R . .
C36 C 0.3543(2) 0.88773(16) -0.2143(3) 0.0720(19) Uani 1 1 d . . .
H36A H 0.3303 0.8715 -0.2104 0.086 Uiso 1 1 calc R . .
H36B H 0.3745 0.8695 -0.2232 0.086 Uiso 1 1 calc R . .
C37 C 0.3222(2) 0.91782(17) -0.2872(3) 0.082(2) Uani 1 1 d . . .
H37A H 0.3033 0.9367 -0.2769 0.098 Uiso 1 1 calc R . .
H37B H 0.3464 0.9334 -0.2918 0.098 Uiso 1 1 calc R . .
C38 C 0.2834(2) 0.89590(19) -0.3664(3) 0.091(2) Uani 1 1 d . . .
H38A H 0.2598 0.8796 -0.3615 0.109 Uiso 1 1 calc R . .
H38B H 0.3022 0.8777 -0.3780 0.109 Uiso 1 1 calc R . .
C39 C 0.2511(3) 0.9262(2) -0.4363(4) 0.111(3) Uani 1 1 d . . .
H39A H 0.2300 0.9427 -0.4265 0.134 Uiso 1 1 calc R . .
H39B H 0.2751 0.9442 -0.4371 0.134 Uiso 1 1 calc R . .
C40 C 0.2149(3) 0.9059(2) -0.5189(4) 0.153(4) Uani 1 1 d . . .
H40A H 0.1962 0.9264 -0.5605 0.230 Uiso 1 1 calc R . .
H40B H 0.1900 0.8889 -0.5194 0.230 Uiso 1 1 calc R . .
H40C H 0.2355 0.8897 -0.5292 0.230 Uiso 1 1 calc R . .
C41 C 0.46746(17) 1.08357(14) 0.0610(3) 0.0541(16) Uani 1 1 d . . .
C42 C 0.43830(17) 1.11226(14) -0.0053(3) 0.0523(16) Uani 1 1 d . . .
C43 C 0.40020(17) 1.10676(14) -0.0908(3) 0.0583(17) Uani 1 1 d . . .
H43 H 0.3924 1.0811 -0.1145 0.070 Uiso 1 1 calc R . .
C44 C 0.37499(19) 1.14149(15) -0.1377(3) 0.0616(18) Uani 1 1 d . . .
C45 C 0.38686(18) 1.18027(14) -0.1034(3) 0.0597(18) Uani 1 1 d . . .
C46 C 0.42587(17) 1.18611(14) -0.0189(3) 0.0581(17) Uani 1 1 d . . .
H46 H 0.4346 1.2119 0.0045 0.070 Uiso 1 1 calc R . .
C47 C 0.45068(17) 1.15115(14) 0.0279(3) 0.0516(16) Uani 1 1 d . . .
C48 C 0.48880(17) 1.14559(13) 0.1162(2) 0.0501(16) Uani 1 1 d . . .
C49 C 0.3260(2) 1.08507(18) -0.2715(3) 0.090(2) Uani 1 1 d . . .
H49A H 0.3611 1.0780 -0.2544 0.108 Uiso 1 1 calc R . .
H49B H 0.3168 1.0668 -0.2446 0.108 Uiso 1 1 calc R . .
C50 C 0.2856(4) 1.0813(2) -0.3646(4) 0.156(4) Uani 1 1 d . . .
H50A H 0.2559 1.0988 -0.3814 0.187 Uiso 1 1 calc R . .
H50B H 0.3019 1.0924 -0.3886 0.187 Uiso 1 1 calc R . .
C51 C 0.2666(4) 1.0458(3) -0.3973(4) 0.186(4) Uani 1 1 d . . .
H51A H 0.2509 1.0341 -0.3730 0.223 Uiso 1 1 calc R . .
H51B H 0.2959 1.0284 -0.3828 0.223 Uiso 1 1 calc R . .
C52 C 0.2245(3) 1.0448(3) -0.4923(4) 0.174(4) Uani 1 1 d . . .
H52A H 0.2186 1.0729 -0.5103 0.208 Uiso 1 1 calc R . .
H52B H 0.2415 1.0318 -0.5135 0.208 Uiso 1 1 calc R . .
C53 C 0.1819(4) 1.0297(4) -0.5273(7) 0.280(8) Uani 1 1 d . . .
H53A H 0.1635 1.0443 -0.5101 0.336 Uiso 1 1 calc R . .
H53B H 0.1874 1.0023 -0.5062 0.336 Uiso 1 1 calc R . .
C54 C 0.1451(3) 1.0266(3) -0.6162(5) 0.188(5) Uani 1 1 d . . .
H54A H 0.1105 1.0201 -0.6322 0.283 Uiso 1 1 calc R . .
H54B H 0.1567 1.0056 -0.6346 0.283 Uiso 1 1 calc R . .
H54C H 0.1439 1.0521 -0.6401 0.283 Uiso 1 1 calc R . .
C55 C 0.3817(2) 1.26558(15) -0.1021(3) 0.085(2) Uani 1 1 d . . .
H55A H 0.3808 1.2627 -0.0558 0.102 Uiso 1 1 calc R . .
H55B H 0.4184 1.2671 -0.0816 0.102 Uiso 1 1 calc R . .
C56 C 0.3533(2) 1.30419(17) -0.1481(4) 0.096(3) Uani 1 1 d . . .
H56A H 0.3167 1.3030 -0.1678 0.116 Uiso 1 1 calc R . .
H56B H 0.3537 1.3070 -0.1948 0.116 Uiso 1 1 calc R . .
C57 C 0.3817(3) 1.34189(19) -0.0893(5) 0.137(4) Uani 1 1 d . . .
H57A H 0.3814 1.3386 -0.0426 0.165 Uiso 1 1 calc R . .
H57B H 0.4183 1.3425 -0.0694 0.165 Uiso 1 1 calc R . .
C58 C 0.3563(4) 1.3813(2) -0.1297(6) 0.174(5) Uani 1 1 d . . .
H58A H 0.3193 1.3805 -0.1513 0.209 Uiso 1 1 calc R . .
H58B H 0.3578 1.3854 -0.1751 0.209 Uiso 1 1 calc R . .
C59 C 0.3827(5) 1.4161(2) -0.0718(8) 0.245(8) Uani 1 1 d . . .
H59A H 0.3807 1.4120 -0.0269 0.294 Uiso 1 1 calc R . .
H59B H 0.4198 1.4164 -0.0495 0.294 Uiso 1 1 calc R . .
C60 C 0.3605(7) 1.4532(4) -0.1079(8) 0.382(15) Uani 1 1 d . . .
H60A H 0.3800 1.4746 -0.0688 0.573 Uiso 1 1 calc R . .
H60B H 0.3244 1.4538 -0.1268 0.573 Uiso 1 1 calc R . .
H60C H 0.3616 1.4571 -0.1534 0.573 Uiso 1 1 calc R . .
C61 C 0.55072(18) 1.17127(13) 0.2509(3) 0.0535(17) Uani 1 1 d . . .
C62 C 0.58166(17) 1.20414(13) 0.3054(3) 0.0539(16) Uani 1 1 d . . .
C63 C 0.58273(19) 1.24570(14) 0.2973(3) 0.0667(19) Uani 1 1 d . . .
H63 H 0.5585 1.2579 0.2468 0.080 Uiso 1 1 calc R . .
C64 C 0.6198(2) 1.26950(14) 0.3641(3) 0.070(2) Uani 1 1 d . . .
C65 C 0.65712(19) 1.25047(14) 0.4424(3) 0.0627(18) Uani 1 1 d . . .
C66 C 0.65564(17) 1.20877(14) 0.4503(3) 0.0584(17) Uani 1 1 d . . .
H66 H 0.6799 1.1962 0.5004 0.070 Uiso 1 1 calc R . .
C67 C 0.61770(17) 1.18589(13) 0.3829(3) 0.0509(16) Uani 1 1 d . . .
C68 C 0.60593(17) 1.14281(13) 0.3728(3) 0.0509(16) Uani 1 1 d . . .
C69 C 0.5714(3) 1.33764(16) 0.2623(4) 0.104(3) Uani 1 1 d . . .
H69A H 0.5747 1.3258 0.2223 0.125 Uiso 1 1 calc R . .
H69B H 0.5378 1.3293 0.2498 0.125 Uiso 1 1 calc R . .
C70 C 0.5748(3) 1.38379(18) 0.2619(4) 0.130(3) Uani 1 1 d . . .
H70A H 0.5710 1.3951 0.3018 0.155 Uiso 1 1 calc R . .
H70B H 0.6093 1.3916 0.2773 0.155 Uiso 1 1 calc R . .
C71 C 0.5330(4) 1.4007(2) 0.1799(6) 0.183(4) Uani 1 1 d . . .
H71A H 0.4983 1.3928 0.1634 0.220 Uiso 1 1 calc R . .
H71B H 0.5373 1.3905 0.1397 0.220 Uiso 1 1 calc R . .
C72 C 0.5386(5) 1.4493(3) 0.1860(7) 0.247(7) Uani 1 1 d . . .
H72A H 0.5394 1.4579 0.2320 0.296 Uiso 1 1 calc R . .
H72B H 0.5726 1.4561 0.1987 0.296 Uiso 1 1 calc R . .
C73 C 0.5057(7) 1.4690(4) 0.1280(11) 0.419(18) Uani 1 1 d . . .
H73A H 0.4717 1.4637 0.1166 0.502 Uiso 1 1 calc R . .
H73B H 0.5036 1.4600 0.0811 0.502 Uiso 1 1 calc R . .
C74 C 0.5158(7) 1.5165(3) 0.1380(10) 0.419(16) Uani 1 1 d . . .
H74A H 0.4901 1.5298 0.0870 0.629 Uiso 1 1 calc R . .
H74B H 0.5507 1.5221 0.1540 0.629 Uiso 1 1 calc R . .
H74C H 0.5128 1.5265 0.1791 0.629 Uiso 1 1 calc R . .
C75 C 0.7457(2) 1.24760(15) 0.6065(3) 0.0698(19) Uani 1 1 d . . .
H75A H 0.7246 1.2330 0.6188 0.084 Uiso 1 1 calc R . .
H75B H 0.7618 1.2279 0.5923 0.084 Uiso 1 1 calc R . .
C76 C 0.7892(2) 1.27318(17) 0.6819(3) 0.078(2) Uani 1 1 d . . .
H76A H 0.8103 1.2875 0.6692 0.094 Uiso 1 1 calc R . .
H76B H 0.7728 1.2932 0.6950 0.094 Uiso 1 1 calc R . .
C77 C 0.8250(2) 1.24483(17) 0.7556(3) 0.080(2) Uani 1 1 d . . .
H77A H 0.8036 1.2311 0.7683 0.096 Uiso 1 1 calc R . .
H77B H 0.8399 1.2242 0.7409 0.096 Uiso 1 1 calc R . .
C78 C 0.8695(2) 1.2670(2) 0.8307(4) 0.099(3) Uani 1 1 d . . .
H78A H 0.8548 1.2868 0.8472 0.118 Uiso 1 1 calc R . .
H78B H 0.8904 1.2815 0.8180 0.118 Uiso 1 1 calc R . .
C79 C 0.9057(3) 1.2369(3) 0.9026(5) 0.167(5) Uani 1 1 d . . .
H79A H 0.8857 1.2270 0.9211 0.201 Uiso 1 1 calc R . .
H79B H 0.9122 1.2137 0.8805 0.201 Uiso 1 1 calc R . .
C80 C 0.9486(4) 1.2485(3) 0.9629(8) 0.286(9) Uani 1 1 d . . .
H80A H 0.9675 1.2258 0.9987 0.429 Uiso 1 1 calc R . .
H80B H 0.9433 1.2688 0.9910 0.429 Uiso 1 1 calc R . .
H80C H 0.9687 1.2599 0.9463 0.429 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
Sm N4 2.439(4) . ?
Sm N4 2.439(4) 2_655 ?
Sm N3 2.460(4) . ?
Sm N3 2.460(4) 2_655 ?
Sm N2 2.466(4) . ?
Sm N2 2.466(4) 2_655 ?
Sm N1 2.468(3) . ?
Sm N1 2.468(3) 2_655 ?
S1 C4 1.773(5) . ?
S1 C9 1.796(6) . ?
S2 C5 1.765(5) . ?
S2 C15 1.796(5) . ?
S3 C24 1.756(5) . ?
S3 C29 1.820(5) . ?
S4 C25 1.764(5) . ?
S4 C35 1.815(5) . ?
S5 C44 1.777(4) . ?
S5 C49 1.825(6) . ?
S6 C45 1.768(5) . ?
S6 C55 1.804(5) . ?
S7 C64 1.739(5) . ?
S7 C69 1.764(6) . ?
S8 C65 1.767(5) . ?
S8 C75 1.808(5) . ?
N1 C8 1.376(5) . ?
N1 C1 1.378(5) . ?
N2 C21 1.366(5) . ?
N2 C28 1.377(5) . ?
N3 C48 1.375(5) . ?
N3 C41 1.381(5) . ?
N4 C68 1.386(5) . ?
N4 C61 1.393(5) . ?
N5 C8 1.331(5) . ?
N5 C21 1.352(5) . ?
N6 C28 1.320(5) . ?
N6 C41 1.337(6) . ?
N7 C48 1.342(5) . ?
N7 C61 1.367(5) . ?
N8 C1 1.329(5) . ?
N8 C68 1.338(5) . ?
C1 C2 1.459(6) . ?
C2 C7 1.385(6) . ?
C2 C3 1.405(6) . ?
C3 C4 1.387(6) . ?
C4 C5 1.409(7) . ?
C5 C6 1.401(6) . ?
C6 C7 1.379(6) . ?
C7 C8 1.457(5) . ?
C9 C10 1.522(7) . ?
C10 C11 1.502(10) . ?
C11 C12 1.622(13) . ?
C12 C13 1.174(15) . ?
C13 C14 1.600(16) . ?
C15 C16 1.525(7) . ?
C16 C17 1.549(8) . ?
C17 C18 1.516(7) . ?
C18 C19 1.477(9) . ?
C19 C20 1.467(9) . ?
C21 C22 1.459(6) . ?
C22 C23 1.396(6) . ?
C22 C27 1.406(6) . ?
C23 C24 1.412(6) . ?
C24 C25 1.442(6) . ?
C25 C26 1.377(6) . ?
C26 C27 1.392(6) . ?
C27 C28 1.444(6) . ?
C29 C30 1.520(7) . ?
C30 C31 1.560(9) . ?
C31 C32 1.785(16) . ?
C32 C33 1.513(9) . ?
C33 C34 1.705(14) . ?
C35 C36 1.540(6) . ?
C36 C37 1.555(7) . ?
C37 C38 1.504(7) . ?
C38 C39 1.526(8) . ?
C39 C40 1.513(9) . ?
C41 C42 1.442(6) . ?
C42 C47 1.389(6) . ?
C42 C43 1.420(6) . ?
C43 C44 1.392(6) . ?
C44 C45 1.394(7) . ?
C45 C46 1.410(6) . ?
C46 C47 1.397(6) . ?
C47 C48 1.462(5) . ?
C49 C50 1.536(8) . ?
C50 C51 1.299(11) . ?
C51 C52 1.565(9) . ?
C52 C53 1.188(13) . ?
C53 C54 1.461(13) . ?
C55 C56 1.512(7) . ?
C56 C57 1.578(9) . ?
C57 C58 1.487(9) . ?
C58 C59 1.489(12) . ?
C59 C60 1.382(13) . ?
C61 C62 1.434(6) . ?
C62 C63 1.379(6) . ?
C62 C67 1.416(6) . ?
C63 C64 1.390(6) . ?
C64 C65 1.442(6) . ?
C65 C66 1.384(6) . ?
C66 C67 1.385(6) . ?
C67 C68 1.447(6) . ?
C69 C70 1.521(8) . ?
C70 C71 1.488(10) . ?
C71 C72 1.601(11) . ?
C72 C73 1.196(16) . ?
C73 C74 1.582(16) . ?
C75 C76 1.559(7) . ?
C76 C77 1.542(7) . ?
C77 C78 1.509(7) . ?
C78 C79 1.560(9) . ?
C79 C80 1.224(11) . ?
