#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:00:15 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179044 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/06/4300660.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_4300660
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 Gd N16 S16'
_chemical_formula_weight         3041.76
_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                 127.0050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.5950(18)
_cell_length_b                   32.8157(18)
_cell_length_c                   20.4808(11)
_cell_measurement_temperature    298(2)
_cell_volume                     16957.7(16)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.191
_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               4300660
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
Gd Gd 0.5000 1.080242(6) 0.2500 0.04086(9) Uani 1 2 d S . .
S1 S 0.77193(5) 1.01988(3) 0.72809(7) 0.0930(4) Uani 1 1 d . . .
S2 S 0.73686(5) 0.93591(3) 0.65209(7) 0.0738(3) Uani 1 1 d . . .
S3 S 0.49430(5) 0.83658(3) 0.11609(7) 0.0772(3) Uani 1 1 d . . .
S4 S 0.42861(4) 0.87631(3) -0.04994(6) 0.0631(3) Uani 1 1 d . . .
S5 S 0.32475(5) 1.13803(3) -0.24497(7) 0.0782(3) Uani 1 1 d . . .
S6 S 0.35055(4) 1.22216(3) -0.16921(7) 0.0713(3) Uani 1 1 d . . .
S7 S 0.62441(6) 1.32258(3) 0.36147(8) 0.1063(5) Uani 1 1 d . . .
S8 S 0.70456(5) 1.28284(3) 0.52265(7) 0.0716(3) Uani 1 1 d . . .
N1 N 0.58949(11) 1.05558(7) 0.35354(17) 0.0458(7) Uani 1 1 d . . .
N2 N 0.52200(11) 1.02559(7) 0.19506(18) 0.0463(7) Uani 1 1 d . . .
N3 N 0.49564(11) 1.10502(7) 0.13437(17) 0.0456(7) Uani 1 1 d . . .
N4 N 0.56281(11) 1.13522(7) 0.29255(18) 0.0433(7) Uani 1 1 d . . .
N5 N 0.57762(11) 0.98391(7) 0.31655(19) 0.0474(7) Uani 1 1 d . . .
N6 N 0.46508(11) 1.04389(8) 0.05118(17) 0.0476(7) Uani 1 1 d . . .
N7 N 0.51313(12) 1.17691(7) 0.16942(19) 0.0487(7) Uani 1 1 d . . .
N8 N 0.63164(10) 1.11658(8) 0.43367(17) 0.0476(7) Uani 1 1 d . . .
C1 C 0.62461(13) 1.07631(9) 0.4244(2) 0.0454(8) Uani 1 1 d . . .
C2 C 0.65708(14) 1.04730(9) 0.4915(2) 0.0486(9) Uani 1 1 d . . .
C3 C 0.69686(15) 1.05221(10) 0.5743(2) 0.0564(10) Uani 1 1 d . . .
H3 H 0.7073 1.0781 0.5973 0.068 Uiso 1 1 calc R . .
C4 C 0.72079(15) 1.01774(11) 0.6224(2) 0.0595(10) Uani 1 1 d . . .
C5 C 0.70358(15) 0.97825(10) 0.5864(2) 0.0545(9) Uani 1 1 d . . .
C6 C 0.66379(15) 0.97405(10) 0.5045(2) 0.0527(9) Uani 1 1 d . . .
H6 H 0.6524 0.9483 0.4812 0.063 Uiso 1 1 calc R . .
C7 C 0.64062(14) 1.00882(9) 0.4565(2) 0.0495(9) Uani 1 1 d . . .
C8 C 0.59925(13) 1.01464(9) 0.3697(2) 0.0455(8) Uani 1 1 d . . .
C9 C 0.79080(18) 1.07285(13) 0.7484(3) 0.0822(13) Uani 1 1 d . . .
H9A H 0.8008 1.0822 0.7144 0.099 Uiso 1 1 calc R . .
H9B H 0.7614 1.0893 0.7364 0.099 Uiso 1 1 calc R . .
C10 C 0.8378(2) 1.07665(16) 0.8387(3) 0.1057(17) Uani 1 1 d . . .
H10A H 0.8288 1.0636 0.8714 0.127 Uiso 1 1 calc R . .
H10B H 0.8679 1.0623 0.8483 0.127 Uiso 1 1 calc R . .
C11 C 0.8532(3) 1.1194(2) 0.8661(4) 0.157(3) Uani 1 1 d . . .
H11A H 0.8215 1.1347 0.8475 0.189 Uiso 1 1 calc R . .
H11B H 0.8676 1.1309 0.8397 0.189 Uiso 1 1 calc R . .
C12 C 0.8949(5) 1.1256(4) 0.9613(7) 0.236(6) Uani 1 1 d . . .
H12A H 0.8887 1.1524 0.9738 0.284 Uiso 1 1 calc R . .
H12B H 0.8862 1.1061 0.9872 0.284 Uiso 1 1 calc R . .
C13 C 0.9394(4) 1.1229(5) 0.9933(8) 0.245(7) Uani 1 1 d . . .
H13A H 0.9482 1.1418 0.9667 0.294 Uiso 1 1 calc R . .
H13B H 0.9460 1.0957 0.9829 0.294 Uiso 1 1 calc R . .
C14 C 0.9801(3) 1.1307(3) 1.0892(5) 0.205(4) Uani 1 1 d . . .
H14A H 1.0155 1.1256 1.1072 0.308 Uiso 1 1 calc R . .
H14B H 0.9720 1.1128 1.1174 0.308 Uiso 1 1 calc R . .
H14C H 0.9773 1.1585 1.1009 0.308 Uiso 1 1 calc R . .
C15 C 0.70620(16) 0.89334(10) 0.5829(2) 0.0690(11) Uani 1 1 d . . .
H15A H 0.6689 0.8923 0.5595 0.083 Uiso 1 1 calc R . .
H15B H 0.7090 0.8969 0.5386 0.083 Uiso 1 1 calc R . .
C16 C 0.73278(18) 0.85360(12) 0.6274(3) 0.0819(13) Uani 1 1 d . . .
H16A H 0.7296 0.8498 0.6712 0.098 Uiso 1 1 calc R . .
H16B H 0.7702 0.8547 0.6513 0.098 Uiso 1 1 calc R . .
C17 C 0.7070(2) 0.81793(12) 0.5680(3) 0.0943(15) Uani 1 1 d . . .
H17A H 0.6696 0.8171 0.5445 0.113 Uiso 1 1 calc R . .
H17B H 0.7097 0.8224 0.5238 0.113 Uiso 1 1 calc R . .
C18 C 0.7319(2) 0.77701(13) 0.6077(3) 0.1012(16) Uani 1 1 d . . .
H18A H 0.7693 0.7777 0.6316 0.121 Uiso 1 1 calc R . .
H18B H 0.7287 0.7721 0.6513 0.121 Uiso 1 1 calc R . .
C19 C 0.7055(2) 0.74270(15) 0.5464(3) 0.122(2) Uani 1 1 d . . .
H19A H 0.6684 0.7417 0.5245 0.147 Uiso 1 1 calc R . .
H19B H 0.7069 0.7487 0.5014 0.147 Uiso 1 1 calc R . .
C20 C 0.7295(3) 0.70165(16) 0.5798(4) 0.148(3) Uani 1 1 d . . .
H20A H 0.7106 0.6817 0.5372 0.222 Uiso 1 1 calc R . .
H20B H 0.7272 0.6949 0.6233 0.222 Uiso 1 1 calc R . .
H20C H 0.7660 0.7020 0.6005 0.222 Uiso 1 1 calc R . .
C21 C 0.54317(14) 0.98927(9) 0.2364(2) 0.0466(9) Uani 1 1 d . . .
C22 C 0.52190(14) 0.95600(9) 0.1766(2) 0.0493(9) Uani 1 1 d . . .
C23 C 0.52536(15) 0.91375(9) 0.1848(2) 0.0532(9) Uani 1 1 d . . .
H23 H 0.5467 0.9016 0.2361 0.064 Uiso 1 1 calc R . .
C24 C 0.49611(15) 0.89028(10) 0.1143(2) 0.0544(10) Uani 1 1 d . . .
C25 C 0.46434(15) 0.90878(10) 0.0356(2) 0.0514(9) Uani 1 1 d . . .
C26 C 0.46191(14) 0.95077(10) 0.0291(2) 0.0515(9) Uani 1 1 d . . .
H26 H 0.4416 0.9633 -0.0219 0.062 Uiso 1 1 calc R . .
C27 C 0.49029(14) 0.97381(9) 0.0999(2) 0.0478(9) Uani 1 1 d . . .
C28 C 0.49144(14) 1.01748(9) 0.1130(2) 0.0467(9) Uani 1 1 d . . .
C29 C 0.54724(17) 0.82207(10) 0.2192(2) 0.0696(11) Uani 1 1 d . . .
H29A H 0.5806 0.8333 0.2349 0.083 Uiso 1 1 calc R . .
H29B H 0.5405 0.8323 0.2567 0.083 Uiso 1 1 calc R . .
C30 C 0.54966(19) 0.77570(11) 0.2219(3) 0.0854(14) Uani 1 1 d . . .
H30A H 0.5156 0.7651 0.2040 0.102 Uiso 1 1 calc R . .
H30B H 0.5563 0.7661 0.1841 0.102 Uiso 1 1 calc R . .
C31 C 0.5914(2) 0.75952(16) 0.3046(4) 0.131(2) Uani 1 1 d . . .
H31A H 0.5932 0.7766 0.3449 0.158 Uiso 1 1 calc R . .
H31B H 0.6253 0.7613 0.3140 0.158 Uiso 1 1 calc R . .
C32 C 0.5818(5) 0.7126(3) 0.3183(8) 0.294(8) Uani 1 1 d D . .
H32A H 0.5935 0.7085 0.3738 0.352 Uiso 1 1 calc R . .
H32B H 0.5446 0.7055 0.2806 0.352 Uiso 1 1 calc R . .
C33 C 0.6105(6) 0.6902(4) 0.3040(9) 0.289(7) Uani 1 1 d D . .
H33A H 0.6471 0.6991 0.3394 0.346 Uiso 1 1 calc R . .
H33B H 0.5975 0.6940 0.2478 0.346 Uiso 1 1 calc R . .
C34 C 0.6075(4) 0.6427(2) 0.3200(5) 0.211(4) Uani 1 1 d . . .
H34A H 0.6242 0.6269 0.3019 0.317 Uiso 1 1 calc R . .
H34B H 0.5710 0.6347 0.2902 0.317 Uiso 1 1 calc R . .
H34C H 0.6254 0.6382 0.3773 0.317 Uiso 1 1 calc R . .
C35 C 0.39285(16) 0.91170(10) -0.1339(2) 0.0606(10) Uani 1 1 d . . .
H35A H 0.3724 0.9301 -0.1258 0.073 Uiso 1 1 calc R . .
H35B H 0.4176 0.9278 -0.1364 0.073 Uiso 1 1 calc R . .
C36 C 0.35594(16) 0.88834(12) -0.2137(2) 0.0671(11) Uani 1 1 d . . .
H36A H 0.3767 0.8703 -0.2219 0.081 Uiso 1 1 calc R . .
H36B H 0.3320 0.8717 -0.2102 0.081 Uiso 1 1 calc R . .
C37 C 0.32416(18) 0.91705(12) -0.2857(3) 0.0768(12) Uani 1 1 d . . .
H37A H 0.3053 0.9361 -0.2753 0.092 Uiso 1 1 calc R . .
H37B H 0.3484 0.9327 -0.2901 0.092 Uiso 1 1 calc R . .
C38 C 0.28466(18) 0.89590(14) -0.3660(3) 0.0801(13) Uani 1 1 d . . .
H38A H 0.3034 0.8769 -0.3767 0.096 Uiso 1 1 calc R . .
H38B H 0.2603 0.8803 -0.3618 0.096 Uiso 1 1 calc R . .
C39 C 0.2533(2) 0.92507(16) -0.4370(3) 0.1018(17) Uani 1 1 d . . .
H39A H 0.2333 0.9431 -0.4273 0.122 Uiso 1 1 calc R . .
H39B H 0.2779 0.9417 -0.4390 0.122 Uiso 1 1 calc R . .
C40 C 0.2155(3) 0.9048(2) -0.5190(4) 0.149(3) Uani 1 1 d . . .
H40A H 0.1968 0.9253 -0.5607 0.224 Uiso 1 1 calc R . .
H40B H 0.1907 0.8885 -0.5182 0.224 Uiso 1 1 calc R . .
H40C H 0.2351 0.8878 -0.5304 0.224 Uiso 1 1 calc R . .
C41 C 0.46710(14) 1.08429(9) 0.0616(2) 0.0456(8) Uani 1 1 d . . .
C42 C 0.43757(14) 1.11269(10) -0.0063(2) 0.0472(9) Uani 1 1 d . . .
C43 C 0.40013(15) 1.10707(10) -0.0897(2) 0.0522(9) Uani 1 1 d . . .
H43 H 0.3923 1.0811 -0.1125 0.063 Uiso 1 1 calc R . .
C44 C 0.37437(14) 1.14138(11) -0.1387(2) 0.0557(9) Uani 1 1 d . . .
C45 C 0.38701(15) 1.18074(10) -0.1031(2) 0.0532(9) Uani 1 1 d . . .
C46 C 0.42549(15) 1.18586(10) -0.0196(2) 0.0527(9) Uani 1 1 d . . .
H46 H 0.4343 1.2117 0.0036 0.063 Uiso 1 1 calc R . .
C47 C 0.45044(14) 1.15155(9) 0.0283(2) 0.0476(9) Uani 1 1 d . . .
C48 C 0.48870(14) 1.14588(9) 0.1164(2) 0.0470(9) Uani 1 1 d . . .
C49 C 0.3262(2) 1.08629(13) -0.2706(3) 0.0833(13) Uani 1 1 d . . .
H49A H 0.3614 1.0791 -0.2528 0.100 Uiso 1 1 calc R . .
H49B H 0.3163 1.0681 -0.2444 0.100 Uiso 1 1 calc R . .
C50 C 0.2858(4) 1.08281(19) -0.3650(4) 0.155(3) Uani 1 1 d . . .
H50A H 0.2560 1.1002 -0.3821 0.186 Uiso 1 1 calc R . .
H50B H 0.3025 1.0942 -0.3881 0.186 Uiso 1 1 calc R . .
C51 C 0.2665(3) 1.0470(3) -0.3994(4) 0.185(4) Uani 1 1 d . . .
H51A H 0.2502 1.0353 -0.3760 0.222 Uiso 1 1 calc R . .
H51B H 0.2961 1.0296 -0.3835 0.222 Uiso 1 1 calc R . .
C52 C 0.2269(3) 1.0447(3) -0.4907(5) 0.171(3) Uani 1 1 d . . .
H52A H 0.2269 1.0713 -0.5115 0.205 Uiso 1 1 calc R . .
H52B H 0.2411 1.0257 -0.5092 0.205 Uiso 1 1 calc R . .
C53 C 0.1797(4) 1.0352(3) -0.5264(6) 0.237(5) Uani 1 1 d . . .
H53A H 0.1632 1.0568 -0.5165 0.284 Uiso 1 1 calc R . .
H53B H 0.1790 1.0109 -0.5000 0.284 Uiso 1 1 calc R . .
C54 C 0.1439(3) 1.0270(3) -0.6193(5) 0.197(4) Uani 1 1 d . . .
H54A H 0.1088 1.0204 -0.6373 0.295 Uiso 1 1 calc R . .
H54B H 0.1581 1.0047 -0.6308 0.295 Uiso 1 1 calc R . .
H54C H 0.1427 1.0509 -0.6474 0.295 Uiso 1 1 calc R . .
C55 C 0.38057(18) 1.26578(11) -0.1018(3) 0.0763(12) Uani 1 1 d . . .
H55A H 0.3782 1.2625 -0.0571 0.092 Uiso 1 1 calc R . .
H55B H 0.4178 1.2671 -0.0789 0.092 Uiso 1 1 calc R . .
C56 C 0.3537(2) 1.30504(13) -0.1465(3) 0.0958(15) Uani 1 1 d . . .
H56A H 0.3169 1.3043 -0.1671 0.115 Uiso 1 1 calc R . .
H56B H 0.3546 1.3077 -0.1929 0.115 Uiso 1 1 calc R . .
C57 C 0.3811(3) 1.34187(14) -0.0902(4) 0.121(2) Uani 1 1 d . . .
H57A H 0.3808 1.3386 -0.0434 0.145 Uiso 1 1 calc R . .
H57B H 0.4178 1.3423 -0.0701 0.145 Uiso 1 1 calc R . .
C58 C 0.3564(3) 1.38185(17) -0.1296(5) 0.162(3) Uani 1 1 d . . .
H58A H 0.3197 1.3820 -0.1494 0.194 Uiso 1 1 calc R . .
H58B H 0.3569 1.3858 -0.1761 0.194 Uiso 1 1 calc R . .
C59 C 0.3862(5) 1.4161(2) -0.0691(7) 0.237(6) Uani 1 1 d . . .
H59A H 0.3836 1.4130 -0.0246 0.285 Uiso 1 1 calc R . .
H59B H 0.4234 1.4144 -0.0464 0.285 Uiso 1 1 calc R . .
C60 C 0.3670(5) 1.4534(3) -0.1045(6) 0.305(8) Uani 1 1 d . . .
H60A H 0.3870 1.4743 -0.0643 0.458 Uiso 1 1 calc R . .
H60B H 0.3304 1.4554 -0.1258 0.458 Uiso 1 1 calc R . .
H60C H 0.3699 1.4567 -0.1482 0.458 Uiso 1 1 calc R . .
C61 C 0.54926(14) 1.17144(9) 0.2501(2) 0.0455(8) Uani 1 1 d . . .
C62 C 0.58176(14) 1.20409(9) 0.3070(2) 0.0479(9) Uani 1 1 d . . .
C63 C 0.58224(15) 1.24621(10) 0.2974(2) 0.0580(10) Uani 1 1 d . . .
H63 H 0.5581 1.2584 0.2468 0.070 Uiso 1 1 calc R . .
C64 C 0.61937(16) 1.26945(10) 0.3648(2) 0.0624(10) Uani 1 1 d . . .
C65 C 0.65668(15) 1.25075(10) 0.4422(2) 0.0568(10) Uani 1 1 d . . .
C66 C 0.65509(14) 1.20889(10) 0.4508(2) 0.0518(9) Uani 1 1 d . . .
H66 H 0.6790 1.1962 0.5010 0.062 Uiso 1 1 calc R . .
C67 C 0.61672(13) 1.18654(9) 0.3824(2) 0.0463(8) Uani 1 1 d . . .
C68 C 0.60420(14) 1.14297(9) 0.3716(2) 0.0450(8) Uani 1 1 d . . .
C69 C 0.5722(2) 1.33782(12) 0.2616(3) 0.0925(15) Uani 1 1 d . . .
H69A H 0.5766 1.3260 0.2225 0.111 Uiso 1 1 calc R . .
H69B H 0.5385 1.3289 0.2479 0.111 Uiso 1 1 calc R . .
C70 C 0.5742(2) 1.38429(13) 0.2595(4) 0.1161(19) Uani 1 1 d . . .
H70A H 0.5718 1.3953 0.3012 0.139 Uiso 1 1 calc R . .
H70B H 0.6081 1.3924 0.2730 0.139 Uiso 1 1 calc R . .
C71 C 0.5318(3) 1.40222(19) 0.1804(5) 0.163(3) Uani 1 1 d . . .
H71A H 0.4976 1.3942 0.1662 0.195 Uiso 1 1 calc R . .
H71B H 0.5343 1.3919 0.1384 0.195 Uiso 1 1 calc R . .
C72 C 0.5358(5) 1.4499(2) 0.1832(6) 0.238(6) Uani 1 1 d . . .
H72A H 0.5360 1.4588 0.2285 0.285 Uiso 1 1 calc R . .
H72B H 0.5704 1.4566 0.1975 0.285 Uiso 1 1 calc R . .
C73 C 0.5053(7) 1.4701(3) 0.1277(9) 0.377(12) Uani 1 1 d . . .
H73A H 0.4706 1.4625 0.1117 0.453 Uiso 1 1 calc R . .
H73B H 0.5064 1.4621 0.0832 0.453 Uiso 1 1 calc R . .
C74 C 0.5079(5) 1.5156(3) 0.1316(8) 0.333(9) Uani 1 1 d . . .
H74A H 0.4810 1.5267 0.0786 0.499 Uiso 1 1 calc R . .
H74B H 0.5421 1.5244 0.1485 0.499 Uiso 1 1 calc R . .
H74C H 0.5023 1.5250 0.1703 0.499 Uiso 1 1 calc R . .
C75 C 0.74518(15) 1.24833(11) 0.6069(2) 0.0650(11) Uani 1 1 d . . .
H75A H 0.7237 1.2343 0.6192 0.078 Uiso 1 1 calc R . .
H75B H 0.7607 1.2281 0.5925 0.078 Uiso 1 1 calc R . .
C76 C 0.78889(16) 1.27251(11) 0.6813(2) 0.0661(11) Uani 1 1 d . . .
H76A H 0.8100 1.2865 0.6682 0.079 Uiso 1 1 calc R . .
H76B H 0.7730 1.2929 0.6947 0.079 Uiso 1 1 calc R . .
C77 C 0.82427(18) 1.24539(12) 0.7541(3) 0.0769(12) Uani 1 1 d . . .
H77A H 0.8029 1.2319 0.7672 0.092 Uiso 1 1 calc R . .
H77B H 0.8388 1.2245 0.7394 0.092 Uiso 1 1 calc R . .
C78 C 0.86934(19) 1.26684(15) 0.8295(3) 0.0901(14) Uani 1 1 d . . .
H78A H 0.8551 1.2859 0.8479 0.108 Uiso 1 1 calc R . .
H78B H 0.8892 1.2823 0.8159 0.108 Uiso 1 1 calc R . .
C79 C 0.9067(3) 1.2373(2) 0.8989(4) 0.147(3) Uani 1 1 d . . .
H79A H 0.8864 1.2231 0.9131 0.176 Uiso 1 1 calc R . .
H79B H 0.9179 1.2170 0.8776 0.176 Uiso 1 1 calc R . .
C80 C 0.9491(3) 1.2516(2) 0.9662(6) 0.225(5) Uani 1 1 d . . .
H80A H 0.9691 1.2296 1.0034 0.338 Uiso 1 1 calc R . .
H80B H 0.9392 1.2704 0.9907 0.338 Uiso 1 1 calc R . .
H80C H 0.9705 1.2654 0.9541 0.338 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
Gd N4 2.423(3) . ?
Gd N4 2.423(3) 2_655 ?
Gd N3 2.428(3) 2_655 ?
Gd N3 2.428(3) . ?
Gd N2 2.431(3) . ?
Gd N2 2.431(3) 2_655 ?
Gd N1 2.435(3) . ?
Gd N1 2.435(3) 2_655 ?
S1 C4 1.758(4) . ?
S1 C9 1.803(4) . ?
S2 C5 1.773(3) . ?
S2 C15 1.801(4) . ?
S3 C24 1.764(3) . ?
S3 C29 1.798(4) . ?
S4 C25 1.760(4) . ?
S4 C35 1.801(4) . ?
S5 C44 1.761(4) . ?
S5 C49 1.786(4) . ?
S6 C45 1.770(3) . ?
S6 C55 1.810(4) . ?
S7 C64 1.756(3) . ?
S7 C69 1.759(5) . ?
S8 C65 1.764(4) . ?
S8 C75 1.800(4) . ?
N1 C1 1.364(4) . ?
N1 C8 1.374(4) . ?
N2 C28 1.369(4) . ?
N2 C21 1.380(4) . ?
N3 C41 1.371(4) . ?
N3 C48 1.372(4) . ?
N4 C68 1.359(4) . ?
N4 C61 1.380(4) . ?
N5 C21 1.326(4) . ?
N5 C8 1.332(4) . ?
N6 C28 1.333(4) . ?
N6 C41 1.338(4) . ?
N7 C61 1.340(4) . ?
N7 C48 1.343(4) . ?
N8 C1 1.334(4) . ?
N8 C68 1.338(4) . ?
C1 C2 1.467(4) . ?
C2 C3 1.385(5) . ?
C2 C7 1.389(4) . ?
C3 C4 1.387(5) . ?
C4 C5 1.427(5) . ?
C5 C6 1.369(5) . ?
C6 C7 1.392(4) . ?
C7 C8 1.451(5) . ?
C9 C10 1.529(6) . ?
C10 C11 1.480(7) . ?
C11 C12 1.577(11) . ?
C12 C13 1.142(13) . ?
C13 C14 1.592(13) . ?
C15 C16 1.522(5) . ?
C16 C17 1.523(6) . ?
C17 C18 1.521(5) . ?
C18 C19 1.510(6) . ?
C19 C20 1.494(6) . ?
C21 C22 1.467(5) . ?
C22 C27 1.385(4) . ?
C22 C23 1.393(4) . ?
C23 C24 1.388(5) . ?
C24 C25 1.424(5) . ?
C25 C26 1.382(4) . ?
C26 C27 1.383(4) . ?
C27 C28 1.454(4) . ?
C29 C30 1.523(5) . ?
C30 C31 1.483(6) . ?
C31 C32 1.626(12) . ?
C32 C33 1.327(9) . ?
C33 C34 1.606(13) . ?
C35 C36 1.524(5) . ?
C36 C37 1.512(5) . ?
C37 C38 1.509(6) . ?
C38 C39 1.509(6) . ?
C39 C40 1.508(7) . ?
C41 C42 1.453(4) . ?
C42 C43 1.384(5) . ?
C42 C47 1.395(4) . ?
C43 C44 1.398(5) . ?
C44 C45 1.418(5) . ?
C45 C46 1.388(5) . ?
C46 C47 1.386(4) . ?
C47 C48 1.459(5) . ?
C49 C50 1.552(8) . ?
C50 C51 1.316(8) . ?
C51 C52 1.500(9) . ?
C52 C53 1.243(10) . ?
C53 C54 1.543(10) . ?
C55 C56 1.511(5) . ?
C56 C57 1.529(6) . ?
C57 C58 1.491(7) . ?
C58 C59 1.510(10) . ?
C59 C60 1.364(10) . ?
C61 C62 1.456(4) . ?
C62 C67 1.372(4) . ?
C62 C63 1.397(4) . ?
C63 C64 1.383(5) . ?
C64 C65 1.424(5) . ?
C65 C66 1.390(4) . ?
C66 C67 1.388(4) . ?
C67 C68 1.464(4) . ?
C69 C70 1.528(6) . ?
C70 C71 1.467(7) . ?
C71 C72 1.568(10) . ?
C72 C73 1.157(13) . ?
C73 C74 1.496(12) . ?
C75 C76 1.525(5) . ?
C76 C77 1.503(5) . ?
C77 C78 1.503(6) . ?
C78 C79 1.529(7) . ?
C79 C80 1.301(8) . ?
