#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:35:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180146 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/43/7104301.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_7104301
loop_
_publ_author_name
'Liao, Wuping'
'Li, Yanling'
'Wang, Xiaofei'
'Bi, Yanfeng'
'Su, Zhongmin'
'Zhang, Hongjie'
_publ_section_title
;
 Macroscopic single-crystal tubes assembled with porous supramolecular
 architecture of water-soluble calixarene and phenanthroline.
;
_journal_issue                   14
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1861
_journal_page_last               1863
_journal_paper_doi               10.1039/b821065a
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'H5 Gd(H2O)4 [C24H8O24S8] [C12H8N2]4'
_chemical_formula_sum            'C72 H53 Gd N8 O28 S8'
_chemical_formula_weight         1891.95
_chemical_name_common            'H5 Gd(H2O)4 (C24H8O24S8) (C12H8N2)4'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.5980(10)
_cell_angle_beta                 92.7530(10)
_cell_angle_gamma                97.7220(10)
_cell_formula_units_Z            2
_cell_length_a                   14.3385(8)
_cell_length_b                   18.1828(10)
_cell_length_c                   19.2533(11)
_cell_measurement_reflns_used    7983
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.52
_cell_measurement_theta_min      2.27
_cell_volume                     4564.9(4)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 1998)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker AXS Apex CCD diffractometer'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            33441
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.73
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.9342
_exptl_absorpt_correction_T_min  0.7224
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1914
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
P. van der Sluis and A. L. Spek, Acta Crystallogr., 1990, A46, 194.
;
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1050
_refine_ls_number_reflns         17622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0767P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1274
_refine_ls_wR_factor_ref         0.1340
_reflns_number_gt                14144
_reflns_number_total             17622
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821065a.txt
_cod_data_source_block           1a
_cod_database_code               7104301
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
Gd1 Gd 0.032387(14) 0.757693(12) 0.020468(11) 0.02036(7) Uani 1 1 d . . .
S1 S 0.08520(7) 1.01249(6) 0.09130(6) 0.0230(2) Uani 1 1 d . . .
S2 S -0.22245(7) 0.83341(6) 0.14615(6) 0.0242(2) Uani 1 1 d . . .
S3 S 0.00414(8) 0.59932(6) 0.12259(6) 0.0272(2) Uani 1 1 d . . .
S4 S 0.32083(7) 0.81806(6) 0.15555(6) 0.0228(2) Uani 1 1 d . . .
S5 S 0.33902(10) 1.13346(7) 0.33808(7) 0.0388(3) Uani 1 1 d . . .
S6 S -0.20608(8) 1.15468(7) 0.22630(6) 0.0285(3) Uani 1 1 d . . .
S7 S -0.15910(10) 0.73724(11) 0.37572(8) 0.0519(4) Uani 1 1 d . . .
S8 S 0.32650(11) 0.59807(8) 0.28255(9) 0.0517(4) Uani 1 1 d . . .
N1 N -0.3733(3) 1.1533(2) 0.0585(2) 0.0302(9) Uani 1 1 d . . .
N2 N -0.3131(3) 1.0094(2) 0.0106(2) 0.0270(8) Uani 1 1 d . . .
N3 N 0.1062(3) 1.0600(3) 0.4574(2) 0.0458(12) Uani 1 1 d . . .
N4 N 0.1438(3) 0.9946(3) 0.5584(2) 0.0500(13) Uani 1 1 d . . .
N5 N 0.3464(3) 0.4388(2) 0.0733(2) 0.0431(11) Uani 1 1 d . . .
N6 N 0.5321(3) 0.4517(2) 0.1235(3) 0.0488(12) Uani 1 1 d . . .
N7 N -0.3631(3) 1.0302(3) 0.5575(2) 0.0546(14) Uani 1 1 d . . .
N8 N -0.3823(3) 0.8710(3) 0.4676(3) 0.0574(14) Uani 1 1 d . . .
O1 O 0.1687(2) 0.85492(16) 0.05969(16) 0.0236(6) Uani 1 1 d . A .
O2 O -0.01677(19) 0.86902(16) 0.11250(16) 0.0228(6) Uani 1 1 d . . .
O3 O -0.0974(2) 0.70794(16) 0.06561(16) 0.0231(6) Uani 1 1 d . . .
O4 O 0.1069(2) 0.75266(16) 0.12787(16) 0.0248(6) Uani 1 1 d . B .
O5 O 0.0673(2) 0.7859(2) -0.0901(2) 0.0454(9) Uani 1 1 d . . .
O6 O -0.0293(2) 0.63014(18) -0.08595(17) 0.0316(7) Uani 1 1 d . . .
O7 O 0.1646(2) 0.68393(18) -0.02407(17) 0.0304(7) Uani 1 1 d . . .
O8 O -0.1120(2) 0.78193(17) -0.04037(16) 0.0287(7) Uani 1 1 d . . .
O9 O 0.0725(2) 0.95416(18) 0.01502(17) 0.0311(7) Uani 1 1 d . . .
O10 O 0.1103(2) 1.09679(17) 0.10386(18) 0.0294(7) Uani 1 1 d . . .
O11 O -0.2470(2) 0.79013(17) 0.06532(17) 0.0292(7) Uani 1 1 d . . .
O12 O -0.3013(2) 0.85276(18) 0.19049(18) 0.0335(8) Uani 1 1 d . . .
O13 O -0.0201(2) 0.52936(18) 0.14023(19) 0.0354(8) Uani 1 1 d . . .
O14 O 0.0043(2) 0.58701(19) 0.04470(17) 0.0348(8) Uani 1 1 d . . .
O15 O 0.3207(2) 0.77893(17) 0.07434(17) 0.0266(7) Uani 1 1 d . . .
O16 O 0.4120(2) 0.84126(18) 0.20003(17) 0.0292(7) Uani 1 1 d . . .
O17A O 0.3958(9) 1.1866(7) 0.3101(6) 0.0664(11) Uani 0.378(4) 1 d P A 1
O18A O 0.4075(9) 1.1061(7) 0.3825(6) 0.0664(11) Uani 0.378(4) 1 d P A 1
O19A O 0.2698(9) 1.1700(7) 0.3824(6) 0.0664(11) Uani 0.378(4) 1 d P A 1
O17B O 0.3131(5) 1.2033(4) 0.3224(4) 0.0664(11) Uani 0.622(4) 1 d P A 2
O18B O 0.4357(5) 1.1344(4) 0.3382(4) 0.0664(11) Uani 0.622(4) 1 d P A 2
O19B O 0.2969(5) 1.1278(4) 0.4012(4) 0.0664(11) Uani 0.622(4) 1 d P A 2
O20 O -0.2922(2) 1.1301(2) 0.2539(2) 0.0427(9) Uani 1 1 d . . .
O21 O -0.1383(3) 1.2163(2) 0.28584(19) 0.0445(9) Uani 1 1 d . . .
O22 O -0.2235(2) 1.17904(18) 0.16345(18) 0.0335(8) Uani 1 1 d . . .
O23 O -0.2337(3) 0.6698(3) 0.3634(2) 0.0667(12) Uani 1 1 d . . .
O24 O -0.0709(3) 0.7289(4) 0.4104(2) 0.0900(18) Uani 1 1 d . . .
O25 O -0.1895(3) 0.8146(3) 0.4148(2) 0.0620(12) Uani 1 1 d . . .
O26A O 0.4234(6) 0.5949(5) 0.2491(5) 0.0668(12) Uani 0.577(6) 1 d P B 1
O27A O 0.2813(8) 0.5204(6) 0.2655(5) 0.0668(12) Uani 0.577(6) 1 d P B 1
O28A O 0.3483(7) 0.6508(5) 0.3615(5) 0.0668(12) Uani 0.577(6) 1 d P B 1
O26B O 0.4189(9) 0.6339(7) 0.2947(7) 0.0668(12) Uani 0.423(6) 1 d P B 2
O27B O 0.2957(11) 0.5085(8) 0.2335(7) 0.0668(12) Uani 0.423(6) 1 d P B 2
O28B O 0.2885(9) 0.6229(7) 0.3563(7) 0.0668(12) Uani 0.423(6) 1 d P B 2
C1 C 0.1731(3) 0.9916(2) 0.1461(2) 0.0229(9) Uani 1 1 d . A .
C2 C -0.0207(3) 1.0058(2) 0.1340(2) 0.0204(9) Uani 1 1 d . . .
C3 C -0.0637(3) 1.0727(2) 0.1623(2) 0.0222(9) Uani 1 1 d . . .
H3 H -0.0341 1.1226 0.1621 0.027 Uiso 1 1 calc R . .
C4 C -0.1506(3) 1.0681(2) 0.1914(2) 0.0234(9) Uani 1 1 d . . .
C5 C -0.1947(3) 0.9945(2) 0.1893(2) 0.0235(9) Uani 1 1 d . . .
H5 H -0.2547 0.9905 0.2077 0.028 Uiso 1 1 calc R . .
C6 C -0.1517(3) 0.9269(2) 0.1606(2) 0.0218(9) Uani 1 1 d . . .
C7 C -0.1604(3) 0.7749(2) 0.1815(2) 0.0241(9) Uani 1 1 d . . .
C8 C -0.1735(3) 0.7835(3) 0.2558(2) 0.0274(10) Uani 1 1 d . . .
H8 H -0.2074 0.8235 0.2859 0.033 Uiso 1 1 calc R . .
C9 C -0.1369(3) 0.7334(3) 0.2850(3) 0.0302(10) Uani 1 1 d . . .
C10 C -0.0855(3) 0.6764(3) 0.2411(3) 0.0286(10) Uani 1 1 d . . .
H10 H -0.0605 0.6420 0.2612 0.034 Uiso 1 1 calc R . .
C11 C -0.0704(3) 0.6689(2) 0.1687(2) 0.0242(9) Uani 1 1 d . . .
C12 C 0.1184(3) 0.6465(2) 0.1678(2) 0.0266(10) Uani 1 1 d . B .
C13 C 0.1690(3) 0.6112(3) 0.2056(2) 0.0283(10) Uani 1 1 d . . .
H13 H 0.1399 0.5645 0.2121 0.034 Uiso 1 1 calc R B .
C14 C 0.2627(3) 0.6443(3) 0.2341(3) 0.0307(10) Uani 1 1 d . B .
C15 C 0.3058(3) 0.7107(3) 0.2218(2) 0.0298(10) Uani 1 1 d . . .
H15 H 0.3708 0.7318 0.2393 0.036 Uiso 1 1 calc R B .
C16 C 0.2551(3) 0.7463(2) 0.1844(2) 0.0232(9) Uani 1 1 d . B .
C17 C 0.2700(3) 0.9065(2) 0.1760(2) 0.0235(9) Uani 1 1 d . A .
C18 C 0.3110(3) 0.9730(3) 0.2414(2) 0.0255(9) Uani 1 1 d . . .
H18 H 0.3578 0.9668 0.2745 0.031 Uiso 1 1 calc R A .
C19 C 0.2841(3) 1.0475(3) 0.2583(2) 0.0275(10) Uani 1 1 d . A .
C20 C 0.2146(3) 1.0560(3) 0.2108(2) 0.0263(10) Uani 1 1 d . . .
H20 H 0.1953 1.1071 0.2230 0.032 Uiso 1 1 calc R A .
C21 C 0.2006(3) 0.9132(2) 0.1226(2) 0.0211(9) Uani 1 1 d . . .
C22 C -0.0602(3) 0.9290(2) 0.1330(2) 0.0202(9) Uani 1 1 d . . .
C23 C -0.1080(3) 0.7177(2) 0.1342(2) 0.0228(9) Uani 1 1 d . . .
C24 C 0.1573(3) 0.7171(2) 0.1575(2) 0.0220(9) Uani 1 1 d . . .
C25 C -0.4003(4) 1.2261(3) 0.0871(3) 0.0367(12) Uani 1 1 d . . .
H25 H -0.3684 1.2663 0.1332 0.044 Uiso 1 1 calc R . .
C26 C -0.4746(4) 1.2430(3) 0.0498(3) 0.0415(13) Uani 1 1 d . . .
H26 H -0.4943 1.2942 0.0704 0.050 Uiso 1 1 calc R . .
C27 C -0.5190(3) 1.1850(3) -0.0166(3) 0.0409(13) Uani 1 1 d . . .
H27 H -0.5697 1.1962 -0.0425 0.049 Uiso 1 1 calc R . .
C28 C -0.5335(3) 1.0446(3) -0.1175(3) 0.0390(12) Uani 1 1 d . . .
H28 H -0.5843 1.0530 -0.1456 0.047 Uiso 1 1 calc R . .
C29 C -0.5035(3) 0.9737(3) -0.1440(3) 0.0378(12) Uani 1 1 d . . .
H29 H -0.5321 0.9332 -0.1911 0.045 Uiso 1 1 calc R . .
C30 C -0.3951(4) 0.8834(3) -0.1246(3) 0.0372(12) Uani 1 1 d . . .
H30 H -0.4219 0.8402 -0.1707 0.045 Uiso 1 1 calc R . .
C31 C -0.3246(3) 0.8734(3) -0.0804(3) 0.0361(11) Uani 1 1 d . . .
H31 H -0.3026 0.8232 -0.0949 0.043 Uiso 1 1 calc R . .
C32 C -0.2854(3) 0.9383(3) -0.0137(3) 0.0308(10) Uani 1 1 d . . .
H32 H -0.2357 0.9308 0.0162 0.037 Uiso 1 1 calc R . .
C33 C -0.3838(3) 1.0179(3) -0.0341(3) 0.0266(10) Uani 1 1 d . . .
C34 C -0.4276(3) 0.9572(3) -0.1021(3) 0.0308(10) Uani 1 1 d . . .
C35 C -0.4909(3) 1.1087(3) -0.0476(3) 0.0308(11) Uani 1 1 d . . .
C36 C -0.4156(3) 1.0941(3) -0.0082(3) 0.0286(10) Uani 1 1 d . . .
C37 C 0.0831(4) 1.0953(4) 0.4112(3) 0.0533(15) Uani 1 1 d . . .
H37 H 0.0822 1.1517 0.4309 0.064 Uiso 1 1 calc R . .
C38 C 0.0602(4) 1.0493(4) 0.3340(3) 0.0552(17) Uani 1 1 d . . .
H38 H 0.0422 1.0742 0.3013 0.066 Uiso 1 1 calc R . .
C39 C 0.0635(4) 0.9701(4) 0.3059(3) 0.0525(16) Uani 1 1 d . . .
H39 H 0.0494 0.9397 0.2530 0.063 Uiso 1 1 calc R . .
C40 C 0.0917(4) 0.8477(4) 0.3273(3) 0.0529(16) Uani 1 1 d . . .
H40 H 0.0798 0.8146 0.2748 0.064 Uiso 1 1 calc R . .
C41 C 0.1127(4) 0.8148(4) 0.3763(3) 0.0608(17) Uani 1 1 d . . .
H41 H 0.1156 0.7587 0.3576 0.073 Uiso 1 1 calc R . .
C42 C 0.1496(5) 0.8306(5) 0.5093(4) 0.0701(19) Uani 1 1 d . . .
H42 H 0.1512 0.7745 0.4935 0.084 Uiso 1 1 calc R . .
C43 C 0.1658(5) 0.8793(5) 0.5840(4) 0.071(2) Uani 1 1 d . . .
H43 H 0.1795 0.8581 0.6206 0.086 Uiso 1 1 calc R . .
C44 C 0.1617(4) 0.9607(5) 0.6055(3) 0.0633(19) Uani 1 1 d . . .
H44 H 0.1726 0.9942 0.6580 0.076 Uiso 1 1 calc R . .
C45 C 0.1284(3) 0.9444(4) 0.4836(3) 0.0448(14) Uani 1 1 d . . .
C46 C 0.1308(4) 0.8618(4) 0.4559(3) 0.0544(16) Uani 1 1 d . . .
C47 C 0.0872(3) 0.9310(4) 0.3530(3) 0.0469(15) Uani 1 1 d . . .
C48 C 0.1070(3) 0.9804(4) 0.4321(3) 0.0417(13) Uani 1 1 d . . .
C49 C 0.2555(4) 0.4290(3) 0.0476(3) 0.0532(16) Uani 1 1 d . . .
H49 H 0.2134 0.3822 0.0438 0.064 Uiso 1 1 calc R . .
C50 C 0.2216(4) 0.4863(4) 0.0263(3) 0.0582(18) Uani 1 1 d . . .
H50 H 0.1571 0.4786 0.0072 0.070 Uiso 1 1 calc R . .
C51 C 0.2821(4) 0.5530(4) 0.0333(3) 0.0515(15) Uani 1 1 d . . .
H51 H 0.2593 0.5930 0.0198 0.062 Uiso 1 1 calc R . .
C52 C 0.4459(4) 0.6347(3) 0.0700(3) 0.0454(14) Uani 1 1 d . . .
H52 H 0.4261 0.6755 0.0563 0.055 Uiso 1 1 calc R . .
C53 C 0.5350(4) 0.6439(3) 0.0977(3) 0.0443(13) Uani 1 1 d . . .
H53 H 0.5774 0.6915 0.1041 0.053 Uiso 1 1 calc R . .
C54 C 0.6628(4) 0.5896(3) 0.1468(4) 0.0538(16) Uani 1 1 d . . .
H54 H 0.7079 0.6360 0.1546 0.065 Uiso 1 1 calc R . .
C55 C 0.6880(4) 0.5294(4) 0.1629(4) 0.066(2) Uani 1 1 d . . .
H55 H 0.7511 0.5333 0.1831 0.079 Uiso 1 1 calc R . .
C56 C 0.6210(4) 0.4603(3) 0.1499(4) 0.0612(19) Uani 1 1 d . . .
H56 H 0.6409 0.4177 0.1606 0.073 Uiso 1 1 calc R . .
C57 C 0.5057(3) 0.5129(3) 0.1081(3) 0.0352(11) Uani 1 1 d . . .
C58 C 0.5683(4) 0.5836(3) 0.1181(3) 0.0397(12) Uani 1 1 d . . .
C59 C 0.3781(4) 0.5644(3) 0.0601(3) 0.0391(12) Uani 1 1 d . . .
C60 C 0.4091(3) 0.5058(3) 0.0796(3) 0.0334(11) Uani 1 1 d . . .
C61 C -0.3573(4) 1.1078(4) 0.6000(3) 0.0600(18) Uani 1 1 d . . .
H61 H -0.3444 1.1250 0.6532 0.072 Uiso 1 1 calc R . .
C62 C -0.3690(4) 1.1659(4) 0.5714(4) 0.0653(19) Uani 1 1 d . . .
H62 H -0.3644 1.2211 0.6044 0.078 Uiso 1 1 calc R . .
C63 C -0.3870(5) 1.1423(5) 0.4950(4) 0.0689(19) Uani 1 1 d . . .
H63 H -0.3949 1.1810 0.4741 0.083 Uiso 1 1 calc R . .
C64 C -0.4123(4) 1.0311(5) 0.3661(3) 0.0637(18) Uani 1 1 d . . .
H64 H -0.4191 1.0681 0.3430 0.076 Uiso 1 1 calc R . .
C65 C -0.4199(4) 0.9523(4) 0.3228(3) 0.0586(18) Uani 1 1 d . . .
H65 H -0.4316 0.9344 0.2694 0.070 Uiso 1 1 calc R . .
C66 C -0.4223(4) 0.8109(4) 0.3138(3) 0.0566(18) Uani 1 1 d . . .
H66 H -0.4362 0.7896 0.2603 0.068 Uiso 1 1 calc R . .
C67 C -0.4141(4) 0.7612(5) 0.3481(3) 0.0651(19) Uani 1 1 d . . .
H67 H -0.4229 0.7045 0.3197 0.078 Uiso 1 1 calc R . .
C68 C -0.3924(5) 0.7928(5) 0.4263(4) 0.071(2) Uani 1 1 d . . .
H68 H -0.3846 0.7570 0.4506 0.085 Uiso 1 1 calc R . .
C69 C -0.3909(3) 0.9247(4) 0.4348(3) 0.0493(16) Uani 1 1 d . . .
C70 C -0.4108(4) 0.8946(4) 0.3553(3) 0.0552(17) Uani 1 1 d . . .
C71 C -0.3938(4) 1.0608(4) 0.4477(3) 0.0563(17) Uani 1 1 d . . .
C72 C -0.3821(4) 1.0079(4) 0.4816(3) 0.0481(15) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Gd1 O4 80.46(10) . . ?
O3 Gd1 O1 142.04(10) . . ?
O4 Gd1 O1 72.25(10) . . ?
O3 Gd1 O2 73.15(10) . . ?
O4 Gd1 O2 80.89(10) . . ?
O1 Gd1 O2 76.83(10) . . ?
O3 Gd1 O5 137.99(11) . . ?
O4 Gd1 O5 141.29(11) . . ?
O1 Gd1 O5 74.62(11) . . ?
O2 Gd1 O5 110.38(11) . . ?
O3 Gd1 O6 77.84(10) . . ?
O4 Gd1 O6 118.21(10) . . ?
O1 Gd1 O6 138.53(11) . . ?
O2 Gd1 O6 141.85(10) . . ?
O5 Gd1 O6 76.26(12) . . ?
O3 Gd1 O7 123.78(10) . . ?
O4 Gd1 O7 75.00(10) . . ?
O1 Gd1 O7 74.11(10) . . ?
O2 Gd1 O7 146.65(10) . . ?
O5 Gd1 O7 77.17(11) . . ?
O6 Gd1 O7 71.10(10) . . ?
O3 Gd1 O8 72.68(10) . . ?
O4 Gd1 O8 147.34(10) . . ?
O1 Gd1 O8 120.12(9) . . ?
O2 Gd1 O8 73.86(10) . . ?
O5 Gd1 O8 68.77(11) . . ?
O6 Gd1 O8 74.22(10) . . ?
O7 Gd1 O8 135.92(10) . . ?
O9 S1 O10 117.86(19) . . ?
O9 S1 C2 109.72(19) . . ?
O10 S1 C2 105.44(19) . . ?
O9 S1 C1 110.61(19) . . ?
O10 S1 C1 106.58(18) . . ?
C2 S1 C1 105.87(19) . . ?
O11 S2 O12 115.78(19) . . ?
O11 S2 C6 107.17(19) . . ?
O12 S2 C6 106.37(19) . . ?
O11 S2 C7 109.18(19) . . ?
O12 S2 C7 106.9(2) . . ?
C6 S2 C7 111.50(19) . . ?
O14 S3 O13 117.91(19) . . ?
O14 S3 C12 107.5(2) . . ?
O13 S3 C12 107.1(2) . . ?
O14 S3 C11 111.4(2) . . ?
O13 S3 C11 107.3(2) . . ?
C12 S3 C11 104.7(2) . . ?
O16 S4 O15 116.41(19) . . ?
O16 S4 C17 107.48(19) . . ?
O15 S4 C17 108.42(18) . . ?
O16 S4 C16 105.33(19) . . ?
O15 S4 C16 106.44(19) . . ?
C17 S4 C16 112.9(2) . . ?
O18B S5 O19A 142.7(5) . . ?
O18B S5 O19B 117.5(5) . . ?
O19A S5 O19B 44.8(5) . . ?
O18B S5 O17A 60.2(6) . . ?
O19A S5 O17A 113.2(7) . . ?
O19B S5 O17A 145.3(5) . . ?
O18B S5 O17B 110.0(4) . . ?
O19A S5 O17B 67.1(6) . . ?
O19B S5 O17B 111.2(4) . . ?
O17A S5 O17B 51.1(5) . . ?
O18B S5 O18A 49.0(5) . . ?
O19A S5 O18A 111.5(7) . . ?
O19B S5 O18A 70.9(6) . . ?
O17A S5 O18A 106.9(7) . . ?
O17B S5 O18A 145.9(5) . . ?
O18B S5 C19 107.0(3) . . ?
O19A S5 C19 109.8(4) . . ?
O19B S5 C19 106.1(3) . . ?
O17A S5 C19 107.3(4) . . ?
O17B S5 C19 104.1(3) . . ?
O18A S5 C19 107.9(4) . . ?
O20 S6 O21 113.3(2) . . ?
O20 S6 O22 113.3(2) . . ?
O21 S6 O22 110.8(2) . . ?
O20 S6 C4 105.9(2) . . ?
O21 S6 C4 105.8(2) . . ?
O22 S6 C4 107.16(19) . . ?
O23 S7 O24 112.0(3) . . ?
O23 S7 O25 112.0(3) . . ?
O24 S7 O25 113.9(3) . . ?
O23 S7 C9 106.2(2) . . ?
O24 S7 C9 106.3(2) . . ?
O25 S7 C9 105.8(2) . . ?
O26B S8 O27A 134.2(7) . . ?
O26B S8 O28A 71.3(6) . . ?
O27A S8 O28A 117.4(5) . . ?
O26B S8 O28B 107.7(7) . . ?
O27A S8 O28B 88.7(6) . . ?
O28A S8 O28B 36.6(5) . . ?
O26B S8 O27B 121.6(7) . . ?
O27A S8 O27B 24.2(6) . . ?
O28A S8 O27B 139.2(5) . . ?
O28B S8 O27B 112.9(7) . . ?
O26B S8 O26A 35.3(5) . . ?
O27A S8 O26A 109.1(5) . . ?
O28A S8 O26A 105.4(5) . . ?
O28B S8 O26A 140.0(5) . . ?
O27B S8 O26A 89.6(6) . . ?
O26B S8 C14 107.5(4) . . ?
O27A S8 C14 109.9(4) . . ?
O28A S8 C14 110.2(3) . . ?
O28B S8 C14 103.1(4) . . ?
O27B S8 C14 102.3(5) . . ?
O26A S8 C14 103.8(3) . . ?
C25 N1 C36 122.0(4) . . ?
C32 N2 C33 116.2(4) . . ?
C37 N3 C48 121.9(5) . . ?
C44 N4 C45 116.0(6) . . ?
C49 N5 C60 121.0(5) . . ?
C56 N6 C57 117.3(5) . . ?
C61 N7 C72 116.4(6) . . ?
C68 N8 C69 121.1(5) . . ?
C21 O1 Gd1 133.2(3) . . ?
C22 O2 Gd1 152.6(3) . . ?
C23 O3 Gd1 127.9(2) . . ?
C24 O4 Gd1 149.1(3) . . ?
C20 C1 C21 122.8(4) . . ?
C20 C1 S1 115.5(3) . . ?
C21 C1 S1 121.7(3) . . ?
C3 C2 C22 123.0(4) . . ?
C3 C2 S1 119.0(3) . . ?
C22 C2 S1 117.8(3) . . ?
C2 C3 C4 120.5(4) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 S6 120.6(3) . . ?
C3 C4 S6 119.9(3) . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C22 122.7(4) . . ?
C5 C6 S2 116.1(3) . . ?
C22 C6 S2 120.5(3) . . ?
C8 C7 C23 122.9(4) . . ?
C8 C7 S2 115.8(3) . . ?
C23 C7 S2 121.1(3) . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 119.6(4) . . ?
C8 C9 S7 121.2(4) . . ?
C10 C9 S7 119.1(4) . . ?
C11 C10 C9 120.9(4) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C23 122.5(4) . . ?
C10 C11 S3 115.7(3) . . ?
C23 C11 S3 121.8(3) . . ?
C13 C12 C24 122.9(4) . . ?
C13 C12 S3 120.1(3) . . ?
C24 C12 S3 116.8(3) . . ?
C12 C13 C14 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C15 119.8(4) . . ?
C13 C14 S8 118.9(3) . . ?
C15 C14 S8 121.2(4) . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C24 121.8(4) . . ?
C15 C16 S4 117.1(3) . . ?
C24 C16 S4 120.2(3) . . ?
C18 C17 C21 121.9(4) . . ?
C18 C17 S4 115.7(3) . . ?
C21 C17 S4 121.7(3) . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 119.6(4) . . ?
C18 C19 S5 121.4(3) . . ?
C20 C19 S5 119.0(3) . . ?
C1 C20 C19 121.0(4) . . ?
C1 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
O1 C21 C1 123.5(4) . . ?
O1 C21 C17 122.6(4) . . ?
C1 C21 C17 113.9(4) . . ?
O2 C22 C2 122.8(4) . . ?
O2 C22 C6 123.1(4) . . ?
C2 C22 C6 114.1(4) . . ?
O3 C23 C7 123.4(4) . . ?
O3 C23 C11 122.2(4) . . ?
C7 C23 C11 114.3(4) . . ?
O4 C24 C12 121.8(4) . . ?
O4 C24 C16 123.0(4) . . ?
C12 C24 C16 115.2(4) . . ?
N1 C25 C26 120.4(5) . . ?
N1 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 119.1(5) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C35 121.2(5) . . ?
C26 C27 H27 119.4 . . ?
C35 C27 H27 119.4 . . ?
C29 C28 C35 121.7(4) . . ?
C29 C28 H28 119.1 . . ?
C35 C28 H28 119.1 . . ?
C28 C29 C34 121.1(5) . . ?
C28 C29 H29 119.4 . . ?
C34 C29 H29 119.4 . . ?
C31 C30 C34 119.9(5) . . ?
C31 C30 H30 120.0 . . ?
C34 C30 H30 120.0 . . ?
C30 C31 C32 118.9(5) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 H31 120.6 . . ?
N2 C32 C31 124.0(4) . . ?
N2 C32 H32 118.0 . . ?
C31 C32 H32 118.0 . . ?
N2 C33 C34 124.6(4) . . ?
N2 C33 C36 116.9(4) . . ?
C34 C33 C36 118.5(4) . . ?
C30 C34 C33 116.4(4) . . ?
C30 C34 C29 124.4(5) . . ?
C33 C34 C29 119.2(4) . . ?
C36 C35 C27 117.9(4) . . ?
C36 C35 C28 117.4(4) . . ?
C27 C35 C28 124.6(4) . . ?
N1 C36 C35 119.4(4) . . ?
N1 C36 C33 118.6(4) . . ?
C35 C36 C33 122.0(4) . . ?
N3 C37 C38 120.0(6) . . ?
N3 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 120.0(6) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C47 121.5(5) . . ?
C38 C39 H39 119.3 . . ?
C47 C39 H39 119.3 . . ?
C41 C40 C47 120.7(5) . . ?
C41 C40 H40 119.7 . . ?
C47 C40 H40 119.7 . . ?
C40 C41 C46 121.9(6) . . ?
C40 C41 H41 119.1 . . ?
C46 C41 H41 119.1 . . ?
C43 C42 C46 120.6(7) . . ?
C43 C42 H42 119.7 . . ?
C46 C42 H42 119.7 . . ?
C42 C43 C44 118.5(7) . . ?
C42 C43 H43 120.7 . . ?
C44 C43 H43 120.7 . . ?
N4 C44 C43 124.4(6) . . ?
N4 C44 H44 117.8 . . ?
C43 C44 H44 117.8 . . ?
N4 C45 C46 124.2(5) . . ?
N4 C45 C48 116.4(6) . . ?
C46 C45 C48 119.4(5) . . ?
C42 C46 C45 116.2(6) . . ?
C42 C46 C41 124.3(7) . . ?
C45 C46 C41 119.4(6) . . ?
C39 C47 C40 124.5(5) . . ?
C39 C47 C48 116.3(6) . . ?
C40 C47 C48 119.2(5) . . ?
N3 C48 C45 120.3(5) . . ?
N3 C48 C47 120.2(5) . . ?
C45 C48 C47 119.5(6) . . ?
N5 C49 C50 121.0(6) . . ?
N5 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C51 C50 C49 118.7(5) . . ?
C51 C50 H50 120.6 . . ?
C49 C50 H50 120.6 . . ?
C50 C51 C59 121.2(5) . . ?
C50 C51 H51 119.4 . . ?
C59 C51 H51 119.4 . . ?
C53 C52 C59 121.9(5) . . ?
C53 C52 H52 119.1 . . ?
C59 C52 H52 119.1 . . ?
C52 C53 C58 121.1(5) . . ?
C52 C53 H53 119.5 . . ?
C58 C53 H53 119.5 . . ?
C55 C54 C58 119.4(5) . . ?
C55 C54 H54 120.3 . . ?
C58 C54 H54 120.3 . . ?
C54 C55 C56 119.8(5) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
N6 C56 C55 123.3(5) . . ?
N6 C56 H56 118.4 . . ?
C55 C56 H56 118.4 . . ?
N6 C57 C58 123.2(4) . . ?
N6 C57 C60 118.8(4) . . ?
C58 C57 C60 117.9(4) . . ?
C57 C58 C54 117.0(5) . . ?
C57 C58 C53 119.4(5) . . ?
C54 C58 C53 123.6(5) . . ?
C60 C59 C51 118.2(5) . . ?
C60 C59 C52 117.8(5) . . ?
C51 C59 C52 124.0(5) . . ?
N5 C60 C59 119.9(4) . . ?
N5 C60 C57 118.2(4) . . ?
C59 C60 C57 121.9(4) . . ?
N7 C61 C62 123.8(6) . . ?
N7 C61 H61 118.1 . . ?
C62 C61 H61 118.1 . . ?
C63 C62 C61 118.8(7) . . ?
C63 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
C62 C63 C71 119.4(7) . . ?
C62 C63 H63 120.3 . . ?
C71 C63 H63 120.3 . . ?
C65 C64 C71 120.9(7) . . ?
C65 C64 H64 119.6 . . ?
C71 C64 H64 119.6 . . ?
C64 C65 C70 121.4(6) . . ?
C64 C65 H65 119.3 . . ?
C70 C65 H65 119.3 . . ?
C67 C66 C70 120.8(6) . . ?
C67 C66 H66 119.6 . . ?
C70 C66 H66 119.6 . . ?
C66 C67 C68 119.3(7) . . ?
C66 C67 H67 120.3 . . ?
C68 C67 H67 120.3 . . ?
N8 C68 C67 121.8(7) . . ?
N8 C68 H68 119.1 . . ?
C67 C68 H68 119.1 . . ?
N8 C69 C70 118.4(6) . . ?
N8 C69 C72 119.0(5) . . ?
C70 C69 C72 122.5(7) . . ?
C66 C70 C69 118.5(7) . . ?
C66 C70 C65 124.4(5) . . ?
C69 C70 C65 117.0(6) . . ?
C72 C71 C63 117.4(6) . . ?
C72 C71 C64 120.0(6) . . ?
C63 C71 C64 122.6(7) . . ?
N7 C72 C71 124.2(6) . . ?
N7 C72 C69 117.6(6) . . ?
C71 C72 C69 118.2(5) . . ?
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
Gd1 O3 2.312(3) . ?
Gd1 O4 2.320(3) . ?
Gd1 O1 2.328(3) . ?
Gd1 O2 2.341(3) . ?
Gd1 O5 2.431(3) . ?
Gd1 O6 2.446(3) . ?
Gd1 O7 2.466(3) . ?
Gd1 O8 2.502(3) . ?
S1 O9 1.428(3) . ?
S1 O10 1.448(3) . ?
S1 C2 1.773(4) . ?
S1 C1 1.776(4) . ?
S2 O11 1.448(3) . ?
S2 O12 1.449(3) . ?
S2 C6 1.772(4) . ?
S2 C7 1.773(4) . ?
S3 O14 1.429(3) . ?
S3 O13 1.442(3) . ?
S3 C12 1.758(4) . ?
S3 C11 1.767(5) . ?
S4 O16 1.445(3) . ?
S4 O15 1.448(3) . ?
S4 C17 1.768(4) . ?
S4 C16 1.782(4) . ?
S5 O18B 1.383(8) . ?
S5 O19A 1.407(13) . ?
S5 O19B 1.415(8) . ?
S5 O17A 1.455(13) . ?
S5 O17B 1.501(8) . ?
S5 O18A 1.523(13) . ?
S5 C19 1.770(4) . ?
S6 O20 1.451(4) . ?
S6 O21 1.459(3) . ?
S6 O22 1.461(3) . ?
S6 C4 1.772(4) . ?
S7 O23 1.451(4) . ?
S7 O24 1.455(4) . ?
S7 O25 1.456(5) . ?
S7 C9 1.768(5) . ?
S8 O26B 1.362(13) . ?
S8 O27A 1.377(11) . ?
S8 O28A 1.442(9) . ?
S8 O28B 1.472(13) . ?
S8 O27B 1.524(14) . ?
S8 O26A 1.558(10) . ?
S8 C14 1.773(4) . ?
N1 C25 1.343(6) . ?
N1 C36 1.365(6) . ?
N2 C32 1.319(6) . ?
N2 C33 1.360(6) . ?
N3 C37 1.335(7) . ?
N3 C48 1.340(7) . ?
N4 C44 1.311(8) . ?
N4 C45 1.363(6) . ?
N5 C49 1.335(7) . ?
N5 C60 1.375(6) . ?
N6 C56 1.315(7) . ?
N6 C57 1.352(6) . ?
N7 C61 1.321(8) . ?
N7 C72 1.359(7) . ?
N8 C68 1.320(8) . ?
N8 C69 1.365(8) . ?
O1 C21 1.276(5) . ?
O2 C22 1.269(5) . ?
O3 C23 1.283(5) . ?
O4 C24 1.278(5) . ?
C1 C20 1.377(6) . ?
C1 C21 1.437(6) . ?
C2 C3 1.371(6) . ?
C2 C22 1.427(6) . ?
C3 C4 1.396(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(6) . ?
C5 C6 1.383(6) . ?
C5 H5 0.9500 . ?
C6 C22 1.439(6) . ?
C7 C8 1.401(6) . ?
C7 C23 1.422(6) . ?
C8 C9 1.383(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(7) . ?
C10 C11 1.377(6) . ?
C10 H10 0.9500 . ?
C11 C23 1.437(6) . ?
C12 C13 1.379(6) . ?
C12 C24 1.418(6) . ?
C13 C14 1.387(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(6) . ?
C15 C16 1.378(6) . ?
C15 H15 0.9500 . ?
C16 C24 1.427(6) . ?
C17 C18 1.401(6) . ?
C17 C21 1.447(6) . ?
C18 C19 1.379(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(6) . ?
C20 H20 0.9500 . ?
C25 C26 1.389(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.363(7) . ?
C26 H26 0.9500 . ?
C27 C35 1.406(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.331(7) . ?
C28 C35 1.438(7) . ?
C28 H28 0.9500 . ?
C29 C34 1.453(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.365(7) . ?
C30 C34 1.395(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.395(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.397(6) . ?
C33 C36 1.428(6) . ?
C35 C36 1.402(6) . ?
C37 C38 1.392(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.337(9) . ?
C38 H38 0.9500 . ?
C39 C47 1.404(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.337(9) . ?
C40 C47 1.415(8) . ?
C40 H40 0.9500 . ?
C41 C46 1.430(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.357(9) . ?
C42 C46 1.383(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(10) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.394(9) . ?
C45 C48 1.426(8) . ?
C47 C48 1.430(7) . ?
C49 C50 1.390(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.350(9) . ?
C50 H50 0.9500 . ?
C51 C59 1.407(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.323(8) . ?
C52 C59 1.440(7) . ?
C52 H52 0.9500 . ?
C53 C58 1.430(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.334(8) . ?
C54 C58 1.411(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.406(8) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.406(6) . ?
C57 C60 1.435(6) . ?
C59 C60 1.375(7) . ?
C61 C62 1.391(9) . ?
C61 H61 0.9500 . ?
C62 C63 1.365(9) . ?
C62 H62 0.9500 . ?
C63 C71 1.397(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.338(9) . ?
C64 C71 1.450(8) . ?
C64 H64 0.9500 . ?
C65 C70 1.430(9) . ?
C65 H65 0.9500 . ?
C66 C67 1.322(9) . ?
C66 C70 1.402(9) . ?
C66 H66 0.9500 . ?
C67 C68 1.390(8) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.414(7) . ?
C69 C72 1.416(8) . ?
C71 C72 1.377(9) . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.031 0.500 0.500 1171 239 ' '
