#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:35:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180146 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/43/7104303.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_7104303
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 Tb(H2O)4 [C24H8O24S8] [C12H8N2]4'
_chemical_formula_sum            'C72 H53 N8 O28 S8 Tb'
_chemical_formula_weight         1893.62
_chemical_name_common            'H5 Tb(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                112.7280(10)
_cell_angle_beta                 92.5900(10)
_cell_angle_gamma                97.6210(10)
_cell_formula_units_Z            2
_cell_length_a                   14.3599(10)
_cell_length_b                   18.1656(12)
_cell_length_c                   19.2901(13)
_cell_measurement_reflns_used    5126
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      2.53
_cell_volume                     4574.5(5)
_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      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30983
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.8811
_exptl_absorpt_correction_T_min  0.7298
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
P. van der Sluis and A. L. Spek, Acta Crystallogr., 1990, A46, 194.
;
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1050
_refine_ls_number_reflns         15908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0775P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                12829
_reflns_number_total             15908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821065a.txt
_cod_data_source_block           3a
_cod_database_code               7104303
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
Tb1 Tb 0.033214(15) 0.758984(13) 0.021627(11) 0.02075(8) Uani 1 1 d . . .
S1 S 0.08507(8) 1.01374(7) 0.09233(6) 0.0228(3) Uani 1 1 d . . .
S2 S -0.22204(8) 0.83365(7) 0.14606(6) 0.0243(3) Uani 1 1 d . . .
S3 S 0.00498(8) 0.59923(7) 0.12194(6) 0.0257(3) Uani 1 1 d . . .
S4 S 0.32046(8) 0.81883(7) 0.15574(6) 0.0233(3) Uani 1 1 d . . .
S5 S 0.33718(10) 1.13400(9) 0.33916(7) 0.0390(3) Uani 1 1 d . . .
S6 S -0.20732(8) 1.15536(8) 0.22671(7) 0.0291(3) Uani 1 1 d . . .
S7 S -0.15863(10) 0.73700(11) 0.37480(8) 0.0496(4) Uani 1 1 d . . .
S8 S 0.32600(11) 0.59879(10) 0.28237(10) 0.0529(4) Uani 1 1 d . . .
N1 N -0.3751(3) 1.1536(2) 0.0591(2) 0.0300(9) Uani 1 1 d . . .
N2 N -0.3144(3) 1.0092(3) 0.0097(2) 0.0306(10) Uani 1 1 d . . .
N3 N 0.1060(3) 1.0599(3) 0.4575(2) 0.0419(12) Uani 1 1 d . . .
N4 N 0.1434(3) 0.9948(3) 0.5582(2) 0.0461(13) Uani 1 1 d . . .
N5 N 0.3455(3) 0.4390(3) 0.0726(3) 0.0425(12) Uani 1 1 d . . .
N6 N 0.5297(3) 0.4526(3) 0.1246(3) 0.0478(13) Uani 1 1 d . . .
N7 N -0.3634(3) 1.0306(4) 0.5566(3) 0.0555(15) Uani 1 1 d . . .
N8 N -0.3814(3) 0.8722(4) 0.4656(3) 0.0575(16) Uani 1 1 d . . .
O1 O 0.1680(2) 0.85597(18) 0.06046(16) 0.0236(7) Uani 1 1 d . A .
O2 O -0.0159(2) 0.86976(18) 0.11294(16) 0.0239(7) Uani 1 1 d . . .
O3 O -0.0957(2) 0.70895(18) 0.06583(16) 0.0231(7) Uani 1 1 d . . .
O4 O 0.1067(2) 0.75316(18) 0.12764(16) 0.0231(7) Uani 1 1 d . B .
O5 O 0.0699(3) 0.7901(2) -0.0864(2) 0.0445(10) Uani 1 1 d . . .
O6 O -0.0263(2) 0.6326(2) -0.08452(18) 0.0343(8) Uani 1 1 d . . .
O7 O 0.1651(2) 0.6856(2) -0.02321(17) 0.0313(8) Uani 1 1 d . . .
O8 O -0.1090(2) 0.7827(2) -0.03919(17) 0.0307(8) Uani 1 1 d . . .
O9 O 0.0729(2) 0.9553(2) 0.01602(17) 0.0299(8) Uani 1 1 d . . .
O10 O 0.1095(2) 1.0984(2) 0.10526(19) 0.0305(8) Uani 1 1 d . . .
O11 O -0.2462(2) 0.79056(19) 0.06584(17) 0.0287(8) Uani 1 1 d . . .
O12 O -0.3008(2) 0.8529(2) 0.19062(19) 0.0335(8) Uani 1 1 d . . .
O13 O -0.0190(2) 0.5292(2) 0.13978(19) 0.0352(8) Uani 1 1 d . . .
O14 O 0.0050(2) 0.5866(2) 0.04400(17) 0.0343(8) Uani 1 1 d . . .
O15 O 0.3213(2) 0.78021(19) 0.07483(17) 0.0265(7) Uani 1 1 d . . .
O16 O 0.4113(2) 0.8421(2) 0.20059(18) 0.0298(8) Uani 1 1 d . . .
O17A O 0.3978(10) 1.1851(9) 0.3104(7) 0.0705(12) Uani 0.331(4) 1 d P A 1
O18A O 0.3974(10) 1.1061(9) 0.3876(8) 0.0705(12) Uani 0.331(4) 1 d P A 1
O19A O 0.2666(10) 1.1772(9) 0.3773(8) 0.0705(12) Uani 0.331(4) 1 d P A 1
O17B O 0.3121(5) 1.2029(4) 0.3249(4) 0.0705(12) Uani 0.669(4) 1 d P A 2
O18B O 0.4344(5) 1.1347(4) 0.3390(4) 0.0705(12) Uani 0.669(4) 1 d P A 2
O19B O 0.2973(5) 1.1275(4) 0.4019(4) 0.0705(12) Uani 0.669(4) 1 d P A 2
O20 O -0.2927(3) 1.1310(2) 0.2552(2) 0.0450(10) Uani 1 1 d . . .
O21 O -0.1407(3) 1.2174(2) 0.28538(19) 0.0445(10) Uani 1 1 d . . .
O22 O -0.2264(2) 1.1792(2) 0.16405(19) 0.0366(8) Uani 1 1 d . . .
O23 O -0.2335(3) 0.6700(3) 0.3620(2) 0.0597(12) Uani 1 1 d . . .
O24 O -0.0706(3) 0.7275(4) 0.4085(2) 0.0876(19) Uani 1 1 d . . .
O25 O -0.1880(3) 0.8143(3) 0.4141(2) 0.0640(13) Uani 1 1 d . . .
O26A O 0.4229(6) 0.5968(6) 0.2503(5) 0.0633(12) Uani 0.555(6) 1 d P B 1
O27A O 0.2821(7) 0.5195(7) 0.2640(5) 0.0633(12) Uani 0.555(6) 1 d P B 1
O28A O 0.3394(7) 0.6464(6) 0.3604(5) 0.0633(12) Uani 0.555(6) 1 d P B 1
O26B O 0.4181(8) 0.6348(8) 0.2963(7) 0.0633(12) Uani 0.445(6) 1 d P B 2
O27B O 0.2993(9) 0.5096(8) 0.2321(7) 0.0633(12) Uani 0.445(6) 1 d P B 2
O28B O 0.2818(8) 0.6242(7) 0.3568(6) 0.0633(12) Uani 0.445(6) 1 d P B 2
C1 C 0.1715(3) 0.9926(3) 0.1468(2) 0.0219(10) Uani 1 1 d . A .
C2 C -0.0209(3) 1.0067(3) 0.1344(2) 0.0208(10) Uani 1 1 d . . .
C3 C -0.0640(3) 1.0744(3) 0.1632(2) 0.0211(10) Uani 1 1 d . . .
H3 H -0.0343 1.1246 0.1636 0.025 Uiso 1 1 calc R . .
C4 C -0.1515(3) 1.0691(3) 0.1918(2) 0.0237(10) Uani 1 1 d . . .
C5 C -0.1944(3) 0.9959(3) 0.1902(2) 0.0234(10) Uani 1 1 d . . .
H5 H -0.2539 0.9922 0.2093 0.028 Uiso 1 1 calc R . .
C6 C -0.1519(3) 0.9270(3) 0.1609(2) 0.0224(10) Uani 1 1 d . . .
C7 C -0.1602(3) 0.7753(3) 0.1814(2) 0.0226(10) Uani 1 1 d . . .
C8 C -0.1731(3) 0.7832(3) 0.2555(3) 0.0284(11) Uani 1 1 d . . .
H8 H -0.2071 0.8232 0.2859 0.034 Uiso 1 1 calc R . .
C9 C -0.1368(3) 0.7330(3) 0.2842(2) 0.0296(11) Uani 1 1 d . . .
C10 C -0.0843(3) 0.6763(3) 0.2401(3) 0.0279(11) Uani 1 1 d . . .
H10 H -0.0584 0.6423 0.2602 0.033 Uiso 1 1 calc R . .
C11 C -0.0694(3) 0.6689(3) 0.1681(2) 0.0240(10) Uani 1 1 d . . .
C12 C 0.1195(3) 0.6473(3) 0.1675(2) 0.0257(10) Uani 1 1 d . B .
C13 C 0.1689(3) 0.6114(3) 0.2048(2) 0.0270(11) Uani 1 1 d . . .
H13 H 0.1394 0.5648 0.2113 0.032 Uiso 1 1 calc R B .
C14 C 0.2628(3) 0.6441(3) 0.2329(3) 0.0297(11) Uani 1 1 d . B .
C15 C 0.3048(3) 0.7109(3) 0.2209(3) 0.0278(11) Uani 1 1 d . . .
H15 H 0.3694 0.7324 0.2387 0.033 Uiso 1 1 calc R B .
C16 C 0.2549(3) 0.7463(3) 0.1837(2) 0.0226(10) Uani 1 1 d . B .
C17 C 0.2691(3) 0.9076(3) 0.1771(2) 0.0223(10) Uani 1 1 d . A .
C18 C 0.3096(3) 0.9736(3) 0.2421(3) 0.0276(11) Uani 1 1 d . . .
H18 H 0.3560 0.9671 0.2751 0.033 Uiso 1 1 calc R A .
C19 C 0.2831(3) 1.0480(3) 0.2591(2) 0.0265(11) Uani 1 1 d . A .
C20 C 0.2129(3) 1.0571(3) 0.2117(3) 0.0254(10) Uani 1 1 d . . .
H20 H 0.1934 1.1083 0.2243 0.031 Uiso 1 1 calc R A .
C21 C 0.1999(3) 0.9139(3) 0.1239(2) 0.0231(10) Uani 1 1 d . . .
C22 C -0.0607(3) 0.9298(3) 0.1336(2) 0.0200(10) Uani 1 1 d . . .
C23 C -0.1076(3) 0.7173(3) 0.1337(2) 0.0212(10) Uani 1 1 d . . .
C24 C 0.1577(3) 0.7178(3) 0.1570(2) 0.0225(10) Uani 1 1 d . . .
C25 C -0.4030(4) 1.2253(3) 0.0885(3) 0.0373(13) Uani 1 1 d . . .
H25 H -0.3722 1.2649 0.1351 0.045 Uiso 1 1 calc R . .
C26 C -0.4769(4) 1.2428(4) 0.0512(3) 0.0422(14) Uani 1 1 d . . .
H26 H -0.4965 1.2942 0.0720 0.051 Uiso 1 1 calc R . .
C27 C -0.5210(4) 1.1847(4) -0.0158(3) 0.0398(13) Uani 1 1 d . . .
H27 H -0.5717 1.1959 -0.0416 0.048 Uiso 1 1 calc R . .
C28 C -0.5337(4) 1.0455(4) -0.1171(3) 0.0403(14) Uani 1 1 d . . .
H28 H -0.5840 1.0544 -0.1451 0.048 Uiso 1 1 calc R . .
C29 C -0.5033(4) 0.9745(4) -0.1442(3) 0.0407(14) Uani 1 1 d . . .
H29 H -0.5316 0.9343 -0.1914 0.049 Uiso 1 1 calc R . .
C30 C -0.3950(4) 0.8843(3) -0.1266(3) 0.0426(15) Uani 1 1 d . . .
H30 H -0.4211 0.8416 -0.1731 0.051 Uiso 1 1 calc R . .
C31 C -0.3240(4) 0.8735(3) -0.0823(3) 0.0406(14) Uani 1 1 d . . .
H31 H -0.3017 0.8232 -0.0972 0.049 Uiso 1 1 calc R . .
C32 C -0.2859(4) 0.9382(3) -0.0151(3) 0.0357(12) Uani 1 1 d . . .
H32 H -0.2364 0.9307 0.0146 0.043 Uiso 1 1 calc R . .
C33 C -0.3843(3) 1.0186(3) -0.0344(3) 0.0294(11) Uani 1 1 d . . .
C34 C -0.4281(3) 0.9576(3) -0.1031(3) 0.0338(12) Uani 1 1 d . . .
C35 C -0.4921(3) 1.1091(3) -0.0465(3) 0.0329(12) Uani 1 1 d . . .
C36 C -0.4169(3) 1.0947(3) -0.0074(3) 0.0287(11) Uani 1 1 d . . .
C37 C 0.0835(4) 1.0957(4) 0.4122(3) 0.0503(16) Uani 1 1 d . . .
H37 H 0.0838 1.1524 0.4321 0.060 Uiso 1 1 calc R . .
C38 C 0.0593(4) 1.0493(5) 0.3346(3) 0.0531(18) Uani 1 1 d . . .
H38 H 0.0403 1.0742 0.3023 0.064 Uiso 1 1 calc R . .
C39 C 0.0632(4) 0.9694(5) 0.3058(3) 0.0515(18) Uani 1 1 d . . .
H39 H 0.0493 0.9388 0.2530 0.062 Uiso 1 1 calc R . .
C40 C 0.0923(4) 0.8484(4) 0.3273(3) 0.0488(16) Uani 1 1 d . . .
H40 H 0.0802 0.8155 0.2748 0.059 Uiso 1 1 calc R . .
C41 C 0.1136(4) 0.8158(4) 0.3761(4) 0.0609(19) Uani 1 1 d . . .
H41 H 0.1174 0.7598 0.3569 0.073 Uiso 1 1 calc R . .
C42 C 0.1511(5) 0.8300(5) 0.5090(4) 0.068(2) Uani 1 1 d . . .
H42 H 0.1544 0.7740 0.4932 0.082 Uiso 1 1 calc R . .
C43 C 0.1660(5) 0.8795(5) 0.5840(4) 0.065(2) Uani 1 1 d . . .
H43 H 0.1786 0.8585 0.6209 0.078 Uiso 1 1 calc R . .
C44 C 0.1625(4) 0.9605(5) 0.6050(3) 0.0568(19) Uani 1 1 d . . .
H44 H 0.1749 0.9943 0.6573 0.068 Uiso 1 1 calc R . .
C45 C 0.1288(4) 0.9434(4) 0.4834(3) 0.0435(15) Uani 1 1 d . . .
C46 C 0.1310(4) 0.8614(4) 0.4557(3) 0.0511(16) Uani 1 1 d . . .
C47 C 0.0876(3) 0.9310(4) 0.3535(3) 0.0434(16) Uani 1 1 d . . .
C48 C 0.1068(3) 0.9798(4) 0.4319(3) 0.0389(14) Uani 1 1 d . . .
C49 C 0.2540(4) 0.4300(4) 0.0460(3) 0.0565(19) Uani 1 1 d . . .
H49 H 0.2112 0.3837 0.0421 0.068 Uiso 1 1 calc R . .
C50 C 0.2221(4) 0.4872(5) 0.0244(3) 0.0580(19) Uani 1 1 d . . .
H50 H 0.1581 0.4802 0.0051 0.070 Uiso 1 1 calc R . .
C51 C 0.2833(5) 0.5530(4) 0.0310(3) 0.0548(17) Uani 1 1 d . . .
H51 H 0.2616 0.5926 0.0164 0.066 Uiso 1 1 calc R . .
C52 C 0.4453(5) 0.6344(4) 0.0689(3) 0.0491(15) Uani 1 1 d . . .
H52 H 0.4261 0.6750 0.0545 0.059 Uiso 1 1 calc R . .
C53 C 0.5344(4) 0.6438(3) 0.0981(3) 0.0458(15) Uani 1 1 d . . .
H53 H 0.5767 0.6916 0.1052 0.055 Uiso 1 1 calc R . .
C54 C 0.6609(4) 0.5895(4) 0.1481(4) 0.0550(17) Uani 1 1 d . . .
H54 H 0.7064 0.6356 0.1554 0.066 Uiso 1 1 calc R . .
C55 C 0.6854(4) 0.5295(4) 0.1655(4) 0.0632(19) Uani 1 1 d . . .
H55 H 0.7479 0.5331 0.1863 0.076 Uiso 1 1 calc R . .
C56 C 0.6179(4) 0.4620(4) 0.1526(4) 0.068(2) Uani 1 1 d . . .
H56 H 0.6367 0.4198 0.1648 0.081 Uiso 1 1 calc R . .
C57 C 0.5041(4) 0.5126(3) 0.1082(3) 0.0362(13) Uani 1 1 d . . .
C58 C 0.5674(4) 0.5837(3) 0.1188(3) 0.0409(14) Uani 1 1 d . . .
C59 C 0.3779(4) 0.5645(3) 0.0589(3) 0.0407(13) Uani 1 1 d . . .
C60 C 0.4078(4) 0.5056(3) 0.0789(3) 0.0345(12) Uani 1 1 d . . .
C61 C -0.3585(4) 1.1076(5) 0.5994(4) 0.064(2) Uani 1 1 d . . .
H61 H -0.3457 1.1244 0.6525 0.077 Uiso 1 1 calc R . .
C62 C -0.3709(5) 1.1657(5) 0.5719(4) 0.074(2) Uani 1 1 d . . .
H62 H -0.3670 1.2207 0.6056 0.089 Uiso 1 1 calc R . .
C63 C -0.3888(5) 1.1435(5) 0.4956(4) 0.074(2) Uani 1 1 d . . .
H63 H -0.3968 1.1828 0.4756 0.089 Uiso 1 1 calc R . .
C64 C -0.4139(4) 1.0309(5) 0.3658(4) 0.066(2) Uani 1 1 d . . .
H64 H -0.4214 1.0680 0.3430 0.080 Uiso 1 1 calc R . .
C65 C -0.4212(4) 0.9542(5) 0.3222(3) 0.059(2) Uani 1 1 d . . .
H65 H -0.4326 0.9366 0.2689 0.070 Uiso 1 1 calc R . .
C66 C -0.4219(4) 0.8123(5) 0.3128(3) 0.060(2) Uani 1 1 d . . .
H66 H -0.4350 0.7910 0.2593 0.072 Uiso 1 1 calc R . .
C67 C -0.4130(4) 0.7622(5) 0.3472(4) 0.065(2) Uani 1 1 d . . .
H67 H -0.4222 0.7055 0.3187 0.077 Uiso 1 1 calc R . .
C68 C -0.3903(5) 0.7934(5) 0.4252(4) 0.068(2) Uani 1 1 d . . .
H68 H -0.3811 0.7580 0.4496 0.081 Uiso 1 1 calc R . .
C69 C -0.3910(3) 0.9255(5) 0.4339(3) 0.0499(17) Uani 1 1 d . . .
C70 C -0.4120(4) 0.8971(5) 0.3547(3) 0.0539(19) Uani 1 1 d . . .
C71 C -0.3950(4) 1.0620(5) 0.4476(3) 0.060(2) Uani 1 1 d . . .
C72 C -0.3828(4) 1.0088(4) 0.4812(3) 0.0475(16) 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'
Tb Tb -0.1723 4.1537 '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 Tb1 O4 80.53(10) . . ?
O3 Tb1 O1 142.36(10) . . ?
O4 Tb1 O1 72.62(10) . . ?
O3 Tb1 O2 73.48(10) . . ?
O4 Tb1 O2 81.22(11) . . ?
O1 Tb1 O2 76.71(10) . . ?
O3 Tb1 O5 138.62(11) . . ?
O4 Tb1 O5 140.68(11) . . ?
O1 Tb1 O5 73.38(12) . . ?
O2 Tb1 O5 109.36(12) . . ?
O3 Tb1 O6 78.03(11) . . ?
O4 Tb1 O6 118.09(11) . . ?
O1 Tb1 O6 138.09(11) . . ?
O2 Tb1 O6 142.20(11) . . ?
O5 Tb1 O6 77.09(13) . . ?
O3 Tb1 O7 123.83(11) . . ?
O4 Tb1 O7 74.97(11) . . ?
O1 Tb1 O7 74.11(11) . . ?
O2 Tb1 O7 146.64(10) . . ?
O5 Tb1 O7 77.26(12) . . ?
O6 Tb1 O7 70.84(11) . . ?
O3 Tb1 O8 72.89(11) . . ?
O4 Tb1 O8 147.84(11) . . ?
O1 Tb1 O8 119.91(11) . . ?
O2 Tb1 O8 74.18(10) . . ?
O5 Tb1 O8 68.75(11) . . ?
O6 Tb1 O8 74.05(11) . . ?
O7 Tb1 O8 135.42(10) . . ?
O9 S1 O10 118.0(2) . . ?
O9 S1 C1 110.6(2) . . ?
O10 S1 C1 107.0(2) . . ?
O9 S1 C2 109.5(2) . . ?
O10 S1 C2 105.3(2) . . ?
C1 S1 C2 105.7(2) . . ?
O11 S2 O12 115.83(19) . . ?
O11 S2 C6 107.43(19) . . ?
O12 S2 C6 106.3(2) . . ?
O11 S2 C7 109.4(2) . . ?
O12 S2 C7 106.5(2) . . ?
C6 S2 C7 111.4(2) . . ?
O14 S3 O13 117.9(2) . . ?
O14 S3 C11 111.4(2) . . ?
O13 S3 C11 107.4(2) . . ?
O14 S3 C12 107.8(2) . . ?
O13 S3 C12 107.1(2) . . ?
C11 S3 C12 104.4(2) . . ?
O15 S4 O16 116.39(19) . . ?
O15 S4 C17 108.7(2) . . ?
O16 S4 C17 107.2(2) . . ?
O15 S4 C16 106.47(19) . . ?
O16 S4 C16 105.3(2) . . ?
C17 S4 C16 112.8(2) . . ?
O18B S5 O19B 116.3(4) . . ?
O18B S5 O19A 143.9(6) . . ?
O19B S5 O19A 54.2(7) . . ?
O18B S5 O17B 109.9(5) . . ?
O19B S5 O17B 112.0(4) . . ?
O19A S5 O17B 58.9(7) . . ?
O18B S5 O17A 57.7(7) . . ?
O19B S5 O17A 146.6(6) . . ?
O19A S5 O17A 109.0(9) . . ?
O17B S5 O17A 53.9(7) . . ?
O18B S5 O18A 54.4(6) . . ?
O19B S5 O18A 64.1(6) . . ?
O19A S5 O18A 113.9(8) . . ?
O17B S5 O18A 146.6(6) . . ?
O17A S5 O18A 109.5(8) . . ?
O18B S5 C19 106.6(3) . . ?
O19B S5 C19 106.7(3) . . ?
O19A S5 C19 109.5(5) . . ?
O17B S5 C19 104.5(3) . . ?
O17A S5 C19 106.4(5) . . ?
O18A S5 C19 108.3(5) . . ?
O21 S6 O20 112.9(2) . . ?
O21 S6 O22 110.9(2) . . ?
O20 S6 O22 112.9(2) . . ?
O21 S6 C4 106.2(2) . . ?
O20 S6 C4 106.0(2) . . ?
O22 S6 C4 107.4(2) . . ?
O25 S7 O23 112.1(3) . . ?
O25 S7 O24 114.1(3) . . ?
O23 S7 O24 112.2(3) . . ?
O25 S7 C9 105.9(3) . . ?
O23 S7 C9 105.6(2) . . ?
O24 S7 C9 106.1(2) . . ?
O26B S8 O27A 133.1(7) . . ?
O26B S8 O28A 75.1(6) . . ?
O27A S8 O28A 113.7(5) . . ?
O26B S8 O27B 120.1(7) . . ?
O27A S8 O27B 25.0(5) . . ?
O28A S8 O27B 136.6(5) . . ?
O26B S8 O28B 108.7(6) . . ?
O27A S8 O28B 89.0(6) . . ?
O28A S8 O28B 33.7(4) . . ?
O27B S8 O28B 114.0(6) . . ?
O26B S8 O26A 35.4(5) . . ?
O27A S8 O26A 108.6(5) . . ?
O28A S8 O26A 109.2(5) . . ?
O27B S8 O26A 88.3(6) . . ?
O28B S8 O26A 141.8(5) . . ?
O26B S8 C14 108.4(5) . . ?
O27A S8 C14 109.9(4) . . ?
O28A S8 C14 111.3(4) . . ?
O27B S8 C14 102.0(5) . . ?
O28B S8 C14 101.6(4) . . ?
O26A S8 C14 103.5(3) . . ?
C25 N1 C36 122.1(5) . . ?
C32 N2 C33 116.7(4) . . ?
C37 N3 C48 122.3(5) . . ?
C44 N4 C45 114.8(6) . . ?
C49 N5 C60 120.1(5) . . ?
C56 N6 C57 117.2(5) . . ?
C61 N7 C72 116.4(6) . . ?
C68 N8 C69 122.4(6) . . ?
C21 O1 Tb1 132.9(3) . . ?
C22 O2 Tb1 152.5(3) . . ?
C23 O3 Tb1 128.6(2) . . ?
C24 O4 Tb1 149.3(3) . . ?
C20 C1 C21 122.0(4) . . ?
C20 C1 S1 115.6(4) . . ?
C21 C1 S1 122.4(3) . . ?
C3 C2 C22 122.9(4) . . ?
C3 C2 S1 118.8(3) . . ?
C22 C2 S1 118.3(3) . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 S6 120.8(3) . . ?
C3 C4 S6 119.7(4) . . ?
C4 C5 C6 121.1(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C22 121.7(4) . . ?
C5 C6 S2 116.9(3) . . ?
C22 C6 S2 120.8(3) . . ?
C8 C7 C23 122.1(4) . . ?
C8 C7 S2 116.6(4) . . ?
C23 C7 S2 121.0(3) . . ?
C9 C8 C7 120.3(5) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.4(4) . . ?
C8 C9 S7 121.3(4) . . ?
C10 C9 S7 119.2(4) . . ?
C11 C10 C9 120.9(5) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C23 122.6(5) . . ?
C10 C11 S3 115.4(4) . . ?
C23 C11 S3 121.9(3) . . ?
C13 C12 C24 123.9(4) . . ?
C13 C12 S3 119.2(4) . . ?
C24 C12 S3 116.6(3) . . ?
C12 C13 C14 119.1(4) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 119.3(4) . . ?
C15 C14 S8 121.7(4) . . ?
C13 C14 S8 119.1(4) . . ?
C16 C15 C14 121.2(4) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C24 121.9(4) . . ?
C15 C16 S4 117.2(3) . . ?
C24 C16 S4 120.0(3) . . ?
C18 C17 C21 122.4(4) . . ?
C18 C17 S4 115.8(3) . . ?
C21 C17 S4 121.2(3) . . ?
C19 C18 C17 120.6(4) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 119.7(4) . . ?
C18 C19 S5 121.6(4) . . ?
C20 C19 S5 118.7(4) . . ?
C1 C20 C19 120.9(5) . . ?
C1 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
O1 C21 C1 122.3(4) . . ?
O1 C21 C17 123.4(4) . . ?
C1 C21 C17 114.3(4) . . ?
O2 C22 C2 121.9(4) . . ?
O2 C22 C6 123.3(4) . . ?
C2 C22 C6 114.7(4) . . ?
O3 C23 C7 122.9(4) . . ?
O3 C23 C11 122.5(4) . . ?
C7 C23 C11 114.6(4) . . ?
O4 C24 C12 121.7(4) . . ?
O4 C24 C16 123.8(4) . . ?
C12 C24 C16 114.5(4) . . ?
N1 C25 C26 120.4(5) . . ?
N1 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 119.1(6) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 C35 120.5(5) . . ?
C26 C27 H27 119.7 . . ?
C35 C27 H27 119.7 . . ?
C29 C28 C35 121.6(5) . . ?
C29 C28 H28 119.2 . . ?
C35 C28 H28 119.2 . . ?
C28 C29 C34 121.3(5) . . ?
C28 C29 H29 119.4 . . ?
C34 C29 H29 119.4 . . ?
C31 C30 C34 120.0(5) . . ?
C31 C30 H30 120.0 . . ?
C34 C30 H30 120.0 . . ?
C30 C31 C32 118.3(5) . . ?
C30 C31 H31 120.8 . . ?
C32 C31 H31 120.8 . . ?
N2 C32 C31 124.1(5) . . ?
N2 C32 H32 117.9 . . ?
C31 C32 H32 117.9 . . ?
N2 C33 C34 124.2(5) . . ?
N2 C33 C36 117.1(4) . . ?
C34 C33 C36 118.7(5) . . ?
C30 C34 C33 116.6(5) . . ?
C30 C34 C29 124.4(5) . . ?
C33 C34 C29 118.9(5) . . ?
C27 C35 C36 118.3(5) . . ?
C27 C35 C28 123.9(5) . . ?
C36 C35 C28 117.8(5) . . ?
N1 C36 C35 119.6(5) . . ?
N1 C36 C33 118.8(4) . . ?
C35 C36 C33 121.6(5) . . ?
N3 C37 C38 119.7(6) . . ?
N3 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 120.0(6) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C47 120.6(5) . . ?
C38 C39 H39 119.7 . . ?
C47 C39 H39 119.7 . . ?
C41 C40 C47 120.0(6) . . ?
C41 C40 H40 120.0 . . ?
C47 C40 H40 120.0 . . ?
C40 C41 C46 123.0(7) . . ?
C40 C41 H41 118.5 . . ?
C46 C41 H41 118.5 . . ?
C43 C42 C46 120.1(8) . . ?
C43 C42 H42 120.0 . . ?
C46 C42 H42 120.0 . . ?
C42 C43 C44 118.7(7) . . ?
C42 C43 H43 120.7 . . ?
C44 C43 H43 120.7 . . ?
N4 C44 C43 125.1(6) . . ?
N4 C44 H44 117.5 . . ?
C43 C44 H44 117.5 . . ?
N4 C45 C46 125.2(6) . . ?
N4 C45 C48 115.4(6) . . ?
C46 C45 C48 119.3(5) . . ?
C45 C46 C42 116.2(6) . . ?
C45 C46 C41 118.5(6) . . ?
C42 C46 C41 125.3(7) . . ?
C40 C47 C39 123.3(5) . . ?
C40 C47 C48 119.6(6) . . ?
C39 C47 C48 117.1(6) . . ?
N3 C48 C47 120.2(5) . . ?
N3 C48 C45 120.3(5) . . ?
C47 C48 C45 119.5(6) . . ?
N5 C49 C50 121.0(6) . . ?
N5 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C51 C50 C49 118.9(6) . . ?
C51 C50 H50 120.5 . . ?
C49 C50 H50 120.5 . . ?
C50 C51 C59 121.6(6) . . ?
C50 C51 H51 119.2 . . ?
C59 C51 H51 119.2 . . ?
C53 C52 C59 121.6(6) . . ?
C53 C52 H52 119.2 . . ?
C59 C52 H52 119.2 . . ?
C52 C53 C58 121.4(5) . . ?
C52 C53 H53 119.3 . . ?
C58 C53 H53 119.3 . . ?
C55 C54 C58 119.6(5) . . ?
C55 C54 H54 120.2 . . ?
C58 C54 H54 120.2 . . ?
C54 C55 C56 119.0(6) . . ?
C54 C55 H55 120.5 . . ?
C56 C55 H55 120.5 . . ?
N6 C56 C55 124.3(7) . . ?
N6 C56 H56 117.8 . . ?
C55 C56 H56 117.8 . . ?
N6 C57 C58 123.0(5) . . ?
N6 C57 C60 119.1(4) . . ?
C58 C57 C60 117.9(5) . . ?
C54 C58 C57 116.9(6) . . ?
C54 C58 C53 123.9(5) . . ?
C57 C58 C53 119.2(5) . . ?
C60 C59 C51 118.0(6) . . ?
C60 C59 C52 118.2(5) . . ?
C51 C59 C52 123.8(6) . . ?
N5 C60 C59 120.4(5) . . ?
N5 C60 C57 117.9(5) . . ?
C59 C60 C57 121.7(5) . . ?
N7 C61 C62 123.8(6) . . ?
N7 C61 H61 118.1 . . ?
C62 C61 H61 118.1 . . ?
C63 C62 C61 119.4(8) . . ?
C63 C62 H62 120.3 . . ?
C61 C62 H62 120.3 . . ?
C62 C63 C71 118.9(8) . . ?
C62 C63 H63 120.5 . . ?
C71 C63 H63 120.5 . . ?
C65 C64 C71 123.0(8) . . ?
C65 C64 H64 118.5 . . ?
C71 C64 H64 118.5 . . ?
C64 C65 C70 119.8(6) . . ?
C64 C65 H65 120.1 . . ?
C70 C65 H65 120.1 . . ?
C67 C66 C70 121.0(6) . . ?
C67 C66 H66 119.5 . . ?
C70 C66 H66 119.5 . . ?
C66 C67 C68 119.7(7) . . ?
C66 C67 H67 120.1 . . ?
C68 C67 H67 120.1 . . ?
N8 C68 C67 120.3(8) . . ?
N8 C68 H68 119.8 . . ?
C67 C68 H68 119.8 . . ?
N8 C69 C70 119.5(6) . . ?
N8 C69 C72 119.0(5) . . ?
C70 C69 C72 121.4(7) . . ?
C69 C70 C66 117.0(7) . . ?
C69 C70 C65 118.7(7) . . ?
C66 C70 C65 124.2(6) . . ?
C72 C71 C63 116.9(6) . . ?
C72 C71 C64 119.0(7) . . ?
C63 C71 C64 124.1(8) . . ?
N7 C72 C71 124.5(6) . . ?
N7 C72 C69 117.5(6) . . ?
C71 C72 C69 118.0(6) . . ?
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
Tb1 O3 2.297(3) . ?
Tb1 O4 2.304(3) . ?
Tb1 O1 2.315(3) . ?
Tb1 O2 2.323(3) . ?
Tb1 O5 2.423(3) . ?
Tb1 O6 2.425(3) . ?
Tb1 O7 2.458(3) . ?
Tb1 O8 2.478(3) . ?
S1 O9 1.430(3) . ?
S1 O10 1.451(3) . ?
S1 C1 1.766(4) . ?
S1 C2 1.770(4) . ?
S2 O11 1.439(3) . ?
S2 O12 1.449(3) . ?
S2 C6 1.766(4) . ?
S2 C7 1.769(5) . ?
S3 O14 1.431(3) . ?
S3 O13 1.446(3) . ?
S3 C11 1.763(5) . ?
S3 C12 1.771(5) . ?
S4 O15 1.444(3) . ?
S4 O16 1.448(3) . ?
S4 C17 1.773(5) . ?
S4 C16 1.783(4) . ?
S5 O18B 1.395(7) . ?
S5 O19B 1.401(8) . ?
S5 O19A 1.420(16) . ?
S5 O17B 1.465(8) . ?
S5 O17A 1.467(16) . ?
S5 O18A 1.512(16) . ?
S5 C19 1.770(5) . ?
S6 O21 1.448(3) . ?
S6 O20 1.451(4) . ?
S6 O22 1.460(4) . ?
S6 C4 1.765(5) . ?
S7 O25 1.445(5) . ?
S7 O23 1.447(4) . ?
S7 O24 1.455(5) . ?
S7 C9 1.765(5) . ?
S8 O26B 1.360(11) . ?
S8 O27A 1.394(11) . ?
S8 O28A 1.406(9) . ?
S8 O27B 1.516(14) . ?
S8 O28B 1.525(12) . ?
S8 O26A 1.547(9) . ?
S8 C14 1.773(5) . ?
N1 C25 1.329(7) . ?
N1 C36 1.359(6) . ?
N2 C32 1.318(7) . ?
N2 C33 1.357(6) . ?
N3 C37 1.327(7) . ?
N3 C48 1.345(7) . ?
N4 C44 1.318(8) . ?
N4 C45 1.371(7) . ?
N5 C49 1.354(7) . ?
N5 C60 1.367(6) . ?
N6 C56 1.317(7) . ?
N6 C57 1.336(7) . ?
N7 C61 1.312(9) . ?
N7 C72 1.356(7) . ?
N8 C68 1.324(9) . ?
N8 C69 1.348(8) . ?
O1 C21 1.282(5) . ?
O2 C22 1.279(5) . ?
O3 C23 1.281(5) . ?
O4 C24 1.279(5) . ?
C1 C20 1.381(6) . ?
C1 C21 1.443(7) . ?
C2 C3 1.381(6) . ?
C2 C22 1.432(6) . ?
C3 C4 1.402(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.378(6) . ?
C5 C6 1.394(7) . ?
C5 H5 0.9500 . ?
C6 C22 1.436(6) . ?
C7 C8 1.403(6) . ?
C7 C23 1.432(6) . ?
C8 C9 1.379(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(7) . ?
C10 C11 1.373(6) . ?
C10 H10 0.9500 . ?
C11 C23 1.434(6) . ?
C12 C13 1.372(7) . ?
C12 C24 1.417(6) . ?
C13 C14 1.392(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(7) . ?
C15 C16 1.369(6) . ?
C15 H15 0.9500 . ?
C16 C24 1.421(6) . ?
C17 C18 1.391(6) . ?
C17 C21 1.444(6) . ?
C18 C19 1.373(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(7) . ?
C20 H20 0.9500 . ?
C25 C26 1.393(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.372(8) . ?
C26 H26 0.9500 . ?
C27 C35 1.397(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.333(8) . ?
C28 C35 1.441(7) . ?
C28 H28 0.9500 . ?
C29 C34 1.445(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(8) . ?
C30 C34 1.386(8) . ?
C30 H30 0.9500 . ?
C31 C32 1.396(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.409(7) . ?
C33 C36 1.428(7) . ?
C35 C36 1.399(7) . ?
C37 C38 1.405(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.348(9) . ?
C38 H38 0.9500 . ?
C39 C47 1.412(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.334(9) . ?
C40 C47 1.398(9) . ?
C40 H40 0.9500 . ?
C41 C46 1.426(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.364(9) . ?
C42 C46 1.392(9) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(10) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.381(9) . ?
C45 C48 1.435(8) . ?
C47 C48 1.417(7) . ?
C49 C50 1.381(10) . ?
C49 H49 0.9500 . ?
C50 C51 1.345(9) . ?
C50 H50 0.9500 . ?
C51 C59 1.397(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.336(8) . ?
C52 C59 1.432(8) . ?
C52 H52 0.9500 . ?
C53 C58 1.425(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.340(9) . ?
C54 C58 1.409(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.391(9) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.415(7) . ?
C57 C60 1.441(7) . ?
C59 C60 1.380(8) . ?
C61 C62 1.378(11) . ?
C61 H61 0.9500 . ?
C62 C63 1.369(9) . ?
C62 H62 0.9500 . ?
C63 C71 1.399(10) . ?
C63 H63 0.9500 . ?
C64 C65 1.307(10) . ?
C64 C71 1.453(8) . ?
C64 H64 0.9500 . ?
C65 C70 1.420(10) . ?
C65 H65 0.9500 . ?
C66 C67 1.333(10) . ?
C66 C70 1.420(10) . ?
C66 H66 0.9500 . ?
C67 C68 1.392(9) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.412(7) . ?
C69 C72 1.419(9) . ?
C71 C72 1.380(10) . ?
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 1180 245 ' '
