#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:35:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180146 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/43/7104302.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_7104302
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 Sm(H2O)4 [C24H8O24S8] [C12H8N2]4'
_chemical_formula_sum            'C72 H53 N8 O28 S8 Sm'
_chemical_formula_weight         1885.05
_chemical_name_common            'H5 Sm(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                112.135(2)
_cell_angle_beta                 92.414(2)
_cell_angle_gamma                97.789(2)
_cell_formula_units_Z            2
_cell_length_a                   14.3503(18)
_cell_length_b                   17.955(2)
_cell_length_c                   19.182(2)
_cell_measurement_reflns_used    4567
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.87
_cell_measurement_theta_min      2.30
_cell_volume                     4512.7(10)
_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  0.0849
_diffrn_reflns_av_sigmaI/netI    0.1601
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            29922
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.44
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.9265
_exptl_absorpt_correction_T_min  0.6859
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ' SADABS, Sheldrick, 1996'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tube
_exptl_crystal_F_000             1910
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
P. van der Sluis and A. L. Spek, Acta Crystallogr., 1990, A46, 194.
;
_refine_diff_density_max         2.313
_refine_diff_density_min         -1.792
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1050
_refine_ls_number_reflns         15599
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.1236
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0779P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1572
_refine_ls_wR_factor_ref         0.1745
_reflns_number_gt                9313
_reflns_number_total             15599
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821065a.txt
_cod_data_source_block           2a
_cod_database_code               7104302
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
Sm1 Sm 0.032119(11) 0.755824(9) 0.019452(10) 0.02208(4) Uani 1 1 d . . .
S1 S 0.08393(5) 1.01402(4) 0.09242(4) 0.0259(2) Uani 1 1 d . . .
S2 S -0.22448(5) 0.83180(4) 0.14615(4) 0.0253(2) Uani 1 1 d . . .
S3 S 0.00315(5) 0.59562(4) 0.12208(5) 0.0283(2) Uani 1 1 d . . .
S4 S 0.32007(5) 0.81656(4) 0.15597(5) 0.0269(2) Uani 1 1 d . . .
S5 S 0.33713(7) 1.13482(5) 0.33766(5) 0.0426(3) Uani 1 1 d . . .
S6 S -0.20710(5) 1.15739(4) 0.22904(5) 0.0298(2) Uani 1 1 d . . .
S7 S -0.15806(7) 0.73482(6) 0.37707(5) 0.0484(3) Uani 1 1 d . . .
S8 S 0.32056(7) 0.59596(5) 0.28873(6) 0.0553(3) Uani 1 1 d . . .
N1 N -0.37624(17) 1.15280(13) 0.05776(15) 0.0297(8) Uani 1 1 d . . .
N2 N -0.31159(17) 1.01004(14) 0.01162(14) 0.0277(8) Uani 1 1 d . . .
N3 N 0.10449(18) 1.06190(17) 0.45819(15) 0.0437(10) Uani 1 1 d . . .
N4 N 0.14447(19) 0.99253(18) 0.55694(15) 0.0471(11) Uani 1 1 d . . .
N5 N 0.34420(18) 0.43708(15) 0.08137(17) 0.0441(10) Uani 1 1 d . . .
N6 N 0.5281(2) 0.45242(16) 0.13247(18) 0.0549(11) Uani 1 1 d . . .
N7 N -0.3646(2) 1.02864(18) 0.55766(16) 0.0495(11) Uani 1 1 d . . .
N8 N -0.3815(2) 0.87004(18) 0.46864(17) 0.0524(11) Uani 1 1 d . . .
O1 O 0.16881(13) 0.85609(10) 0.06067(11) 0.0257(6) Uani 1 1 d . A .
O2 O -0.01907(13) 0.86787(10) 0.11168(11) 0.0247(6) Uani 1 1 d . . .
O3 O -0.09858(14) 0.70440(11) 0.06564(10) 0.0238(6) Uani 1 1 d . . .
O4 O 0.10635(13) 0.74976(11) 0.12693(11) 0.0293(6) Uani 1 1 d . B .
O5 O 0.07030(16) 0.79096(13) -0.08833(13) 0.0535(8) Uani 1 1 d . . .
O6 O -0.02940(15) 0.62853(11) -0.09011(12) 0.0336(7) Uani 1 1 d . . .
O7 O 0.16757(14) 0.68222(11) -0.02787(12) 0.0360(7) Uani 1 1 d . . .
O8 O -0.11446(13) 0.77995(10) -0.04180(11) 0.0265(6) Uani 1 1 d . . .
O9 O 0.07233(15) 0.95505(13) 0.01667(13) 0.0471(8) Uani 1 1 d . . .
O10 O 0.10868(13) 1.09910(11) 0.10559(12) 0.0313(7) Uani 1 1 d . . .
O11 O -0.24773(13) 0.78922(11) 0.06552(11) 0.0289(7) Uani 1 1 d . . .
O12 O -0.30387(14) 0.85003(12) 0.19001(12) 0.0332(7) Uani 1 1 d . . .
O13 O -0.02308(14) 0.52590(11) 0.14091(13) 0.0356(7) Uani 1 1 d . . .
O14 O 0.00557(18) 0.58531(15) 0.04647(15) 0.0630(10) Uani 1 1 d . . .
O15 O 0.32041(13) 0.77811(11) 0.07572(11) 0.0289(6) Uani 1 1 d . . .
O16 O 0.41143(13) 0.84060(11) 0.20093(12) 0.0324(7) Uani 1 1 d . . .
O17A O 0.3932(6) 1.1895(4) 0.3137(4) 0.0658(9) Uani 0.349(2) 1 d P A 1
O18A O 0.4136(6) 1.1090(4) 0.3795(4) 0.0658(9) Uani 0.349(2) 1 d P A 1
O19A O 0.2795(6) 1.1658(5) 0.3915(4) 0.0658(9) Uani 0.349(2) 1 d P A 1
O17B O 0.3144(3) 1.2035(2) 0.3208(2) 0.0658(9) Uani 0.651(2) 1 d P A 2
O18B O 0.4358(3) 1.1337(2) 0.3395(2) 0.0658(9) Uani 0.651(2) 1 d P A 2
O19B O 0.2984(3) 1.1260(2) 0.4015(2) 0.0658(9) Uani 0.651(2) 1 d P A 2
O20 O -0.29267(15) 1.13206(12) 0.25813(12) 0.0430(8) Uani 1 1 d . . .
O21 O -0.13854(17) 1.21947(13) 0.28637(13) 0.0480(8) Uani 1 1 d . . .
O22 O -0.22596(14) 1.18194(11) 0.16606(12) 0.0344(7) Uani 1 1 d . . .
O23 O -0.23027(18) 0.66573(14) 0.36583(14) 0.0586(9) Uani 1 1 d . . .
O24 O -0.06977(18) 0.72848(17) 0.41191(14) 0.0730(10) Uani 1 1 d . . .
O25 O -0.18955(19) 0.81245(16) 0.41622(13) 0.0603(10) Uani 1 1 d . . .
O26A O 0.4178(4) 0.5879(3) 0.2537(3) 0.0678(7) Uani 0.516(3) 1 d P B 1
O27A O 0.2716(4) 0.5161(3) 0.2719(3) 0.0678(7) Uani 0.516(3) 1 d P B 1
O28A O 0.3353(4) 0.6438(3) 0.3630(3) 0.0678(7) Uani 0.516(3) 1 d P B 1
O26B O 0.4153(4) 0.6329(3) 0.3013(3) 0.0678(7) Uani 0.484(3) 1 d P B 2
O27B O 0.2963(4) 0.5088(3) 0.2433(3) 0.0678(7) Uani 0.484(3) 1 d P B 2
O28B O 0.2741(4) 0.6245(3) 0.3635(3) 0.0678(7) Uani 0.484(3) 1 d P B 2
C1 C 0.1707(2) 0.99225(15) 0.14694(16) 0.0217(3) Uani 1 1 d U A .
C2 C -0.02191(19) 1.00645(15) 0.13594(16) 0.0203(8) Uani 1 1 d U . .
C3 C -0.06403(19) 1.07519(16) 0.16492(16) 0.0241(9) Uani 1 1 d U . .
H3 H -0.0342 1.1259 0.1653 0.029 Uiso 1 1 calc R . .
C4 C -0.1515(2) 1.06864(16) 0.19372(16) 0.0251(9) Uani 1 1 d . . .
C5 C -0.1956(2) 0.99547(15) 0.19111(15) 0.0223(9) Uani 1 1 d U . .
H5 H -0.2558 0.9919 0.2095 0.027 Uiso 1 1 calc R . .
C6 C -0.1540(2) 0.92553(15) 0.16191(16) 0.0214(9) Uani 1 1 d . . .
C7 C -0.16063(19) 0.77391(16) 0.18318(16) 0.0227(9) Uani 1 1 d U . .
C8 C -0.1747(2) 0.78141(18) 0.25645(17) 0.0293(10) Uani 1 1 d . . .
H8 H -0.2101 0.8209 0.2861 0.035 Uiso 1 1 calc R . .
C9 C -0.1373(2) 0.73133(18) 0.28660(17) 0.0312(10) Uani 1 1 d . . .
C10 C -0.08504(19) 0.67268(18) 0.24156(17) 0.0264(10) Uani 1 1 d . . .
H10 H -0.0601 0.6374 0.2612 0.032 Uiso 1 1 calc R . .
C11 C -0.0704(2) 0.66667(15) 0.16974(17) 0.0233(9) Uani 1 1 d . . .
C12 C 0.1185(2) 0.64237(17) 0.16772(17) 0.0277(10) Uani 1 1 d . B .
C13 C 0.1652(2) 0.60662(17) 0.20686(17) 0.0308(10) Uani 1 1 d . . .
H13 H 0.1346 0.5600 0.2139 0.037 Uiso 1 1 calc R B .
C14 C 0.2591(2) 0.64014(17) 0.23644(17) 0.0318(10) Uani 1 1 d . B .
C15 C 0.3036(2) 0.70788(16) 0.22453(17) 0.0301(10) Uani 1 1 d . . .
H15 H 0.3679 0.7297 0.2434 0.036 Uiso 1 1 calc R B .
C16 C 0.2529(2) 0.74399(16) 0.18428(17) 0.0267(9) Uani 1 1 d . B .
C17 C 0.2684(2) 0.90710(16) 0.17721(16) 0.0244(9) Uani 1 1 d . A .
C18 C 0.3089(2) 0.97299(17) 0.24263(18) 0.0335(10) Uani 1 1 d . . .
H18 H 0.3549 0.9657 0.2756 0.040 Uiso 1 1 calc R A .
C19 C 0.2827(2) 1.04876(17) 0.25979(17) 0.0282(10) Uani 1 1 d . A .
C20 C 0.2112(2) 1.05605(16) 0.21004(17) 0.0272(9) Uani 1 1 d U . .
H20 H 0.1913 1.1074 0.2215 0.033 Uiso 1 1 calc R A .
C21 C 0.19919(19) 0.91340(15) 0.12246(17) 0.0243(9) Uani 1 1 d . . .
C22 C -0.06231(19) 0.92915(16) 0.13350(16) 0.0207(9) Uani 1 1 d . . .
C23 C -0.10936(19) 0.71408(15) 0.13362(16) 0.0208(9) Uani 1 1 d U . .
C24 C 0.1558(2) 0.71407(16) 0.15801(17) 0.0269(10) Uani 1 1 d . . .
C25 C -0.4028(2) 1.22725(18) 0.08856(19) 0.0365(11) Uani 1 1 d . . .
H25 H -0.3712 1.2669 0.1348 0.044 Uiso 1 1 calc R . .
C26 C -0.4778(2) 1.24466(19) 0.0508(2) 0.0447(12) Uani 1 1 d . . .
H26 H -0.4984 1.2960 0.0709 0.054 Uiso 1 1 calc R . .
C27 C -0.5207(2) 1.18460(18) -0.0167(2) 0.0450(11) Uani 1 1 d . . .
H27 H -0.5719 1.1955 -0.0425 0.054 Uiso 1 1 calc R . .
C28 C -0.5313(2) 1.0440(2) -0.11800(19) 0.0415(11) Uani 1 1 d U . .
H28 H -0.5814 1.0525 -0.1467 0.050 Uiso 1 1 calc R . .
C29 C -0.5014(2) 0.9748(2) -0.14310(19) 0.0413(12) Uani 1 1 d . . .
H29 H -0.5300 0.9339 -0.1898 0.050 Uiso 1 1 calc R . .
C30 C -0.3927(2) 0.88462(19) -0.12423(18) 0.0367(11) Uani 1 1 d . . .
H30 H -0.4194 0.8414 -0.1702 0.044 Uiso 1 1 calc R . .
C31 C -0.3210(2) 0.87368(18) -0.07981(18) 0.0360(11) Uani 1 1 d . . .
H31 H -0.2979 0.8234 -0.0946 0.043 Uiso 1 1 calc R . .
C32 C -0.2843(2) 0.93866(16) -0.01302(18) 0.0313(10) Uani 1 1 d . . .
H32 H -0.2354 0.9307 0.0172 0.038 Uiso 1 1 calc R . .
C33 C -0.3829(2) 1.01833(16) -0.03440(17) 0.0249(9) Uani 1 1 d . . .
C34 C -0.4249(2) 0.95779(18) -0.10160(17) 0.0327(10) Uani 1 1 d . . .
C35 C -0.4913(2) 1.10784(17) -0.04868(18) 0.0314(10) Uani 1 1 d . . .
C36 C -0.4164(2) 1.09501(17) -0.00719(18) 0.0304(10) Uani 1 1 d . . .
C37 C 0.0815(3) 1.1012(3) 0.4151(2) 0.0632(16) Uani 1 1 d . . .
H37 H 0.0815 1.1583 0.4362 0.076 Uiso 1 1 calc R . .
C38 C 0.0568(3) 1.0547(2) 0.3364(2) 0.0574(14) Uani 1 1 d . . .
H38 H 0.0383 1.0806 0.3041 0.069 Uiso 1 1 calc R . .
C39 C 0.0596(2) 0.9746(2) 0.3078(2) 0.0522(14) Uani 1 1 d . . .
H39 H 0.0440 0.9445 0.2550 0.063 Uiso 1 1 calc R . .
C40 C 0.0898(2) 0.8509(2) 0.3255(2) 0.0578(15) Uani 1 1 d . . .
H40 H 0.0767 0.8191 0.2729 0.069 Uiso 1 1 calc R . .
C41 C 0.1129(3) 0.8149(3) 0.3724(2) 0.0664(17) Uani 1 1 d . . .
H41 H 0.1185 0.7588 0.3522 0.080 Uiso 1 1 calc R . .
C42 C 0.1512(3) 0.8262(3) 0.5046(2) 0.0682(16) Uani 1 1 d . . .
H42 H 0.1546 0.7697 0.4874 0.082 Uiso 1 1 calc R . .
C43 C 0.1678(3) 0.8745(3) 0.5798(2) 0.0654(15) Uani 1 1 d . . .
H43 H 0.1823 0.8521 0.6157 0.079 Uiso 1 1 calc R . .
C44 C 0.1630(2) 0.9575(2) 0.6033(2) 0.0572(14) Uani 1 1 d . . .
H44 H 0.1738 0.9903 0.6559 0.069 Uiso 1 1 calc R . .
C45 C 0.1286(2) 0.9431(2) 0.48168(19) 0.0438(12) Uani 1 1 d . . .
C46 C 0.1294(3) 0.8609(2) 0.4537(2) 0.0542(14) Uani 1 1 d . . .
C47 C 0.0846(2) 0.9348(2) 0.35289(19) 0.0499(14) Uani 1 1 d . . .
C48 C 0.1053(2) 0.9813(2) 0.43130(19) 0.0419(12) Uani 1 1 d . . .
C49 C 0.2540(2) 0.4261(2) 0.0537(2) 0.0540(15) Uani 1 1 d . . .
H49 H 0.2126 0.3788 0.0509 0.065 Uiso 1 1 calc R . .
C50 C 0.2195(3) 0.4794(2) 0.0298(2) 0.0576(13) Uani 1 1 d U . .
H50 H 0.1546 0.4703 0.0119 0.069 Uiso 1 1 calc R . .
C51 C 0.2793(3) 0.5475(2) 0.0316(2) 0.0539(13) Uani 1 1 d . . .
H51 H 0.2559 0.5854 0.0145 0.065 Uiso 1 1 calc R . .
C52 C 0.4433(3) 0.63074(19) 0.0662(2) 0.0526(13) Uani 1 1 d . . .
H52 H 0.4242 0.6710 0.0504 0.063 Uiso 1 1 calc R . .
C53 C 0.5336(3) 0.63970(19) 0.0948(2) 0.0546(14) Uani 1 1 d . . .
H53 H 0.5770 0.6864 0.0988 0.065 Uiso 1 1 calc R . .
C54 C 0.6602(3) 0.5902(2) 0.1493(3) 0.0730(19) Uani 1 1 d . . .
H54 H 0.7050 0.6369 0.1558 0.088 Uiso 1 1 calc R . .
C55 C 0.6849(3) 0.5289(2) 0.1686(3) 0.0854(19) Uani 1 1 d . . .
H55 H 0.7477 0.5324 0.1887 0.102 Uiso 1 1 calc R . .
C56 C 0.6179(3) 0.4621(2) 0.1585(3) 0.0776(16) Uani 1 1 d . . .
H56 H 0.6375 0.4199 0.1712 0.093 Uiso 1 1 calc R . .
C57 C 0.5027(2) 0.51342(17) 0.1138(2) 0.0390(12) Uani 1 1 d . . .
C58 C 0.5651(2) 0.58138(18) 0.1191(2) 0.0409(12) Uani 1 1 d . . .
C59 C 0.3754(2) 0.56032(17) 0.05927(19) 0.0363(11) Uani 1 1 d . . .
C60 C 0.4051(2) 0.50347(18) 0.0835(2) 0.0385(11) Uani 1 1 d . . .
C61 C -0.3591(3) 1.1069(2) 0.5984(2) 0.0604(16) Uani 1 1 d . . .
H61 H -0.3444 1.1251 0.6515 0.072 Uiso 1 1 calc R . .
C62 C -0.3733(3) 1.1651(3) 0.5691(2) 0.0693(18) Uani 1 1 d . . .
H62 H -0.3713 1.2203 0.6020 0.083 Uiso 1 1 calc R . .
C63 C -0.3900(3) 1.1425(2) 0.4934(2) 0.0595(15) Uani 1 1 d . . .
H63 H -0.3974 1.1817 0.4721 0.071 Uiso 1 1 calc R . .
C64 C -0.4138(3) 1.0306(2) 0.3652(2) 0.0532(14) Uani 1 1 d . . .
H64 H -0.4200 1.0681 0.3419 0.064 Uiso 1 1 calc R . .
C65 C -0.4218(2) 0.9494(2) 0.32139(19) 0.0448(13) Uani 1 1 d . . .
H65 H -0.4339 0.9308 0.2680 0.054 Uiso 1 1 calc R . .
C66 C -0.4218(2) 0.8089(2) 0.3156(2) 0.0464(12) Uani 1 1 d U . .
H66 H -0.4356 0.7874 0.2622 0.056 Uiso 1 1 calc R . .
C67 C -0.4125(3) 0.7571(2) 0.3506(2) 0.0578(15) Uani 1 1 d . . .
H67 H -0.4200 0.6999 0.3230 0.069 Uiso 1 1 calc R . .
C68 C -0.3912(3) 0.7918(3) 0.4298(2) 0.0683(16) Uani 1 1 d . . .
H68 H -0.3836 0.7569 0.4558 0.082 Uiso 1 1 calc R . .
C69 C -0.3907(2) 0.9239(2) 0.4347(2) 0.0411(11) Uani 1 1 d U . .
C70 C -0.4119(2) 0.8926(2) 0.3556(2) 0.0459(13) Uani 1 1 d . . .
C71 C -0.3960(2) 1.0604(2) 0.4474(2) 0.0500(14) Uani 1 1 d . . .
C72 C -0.3825(2) 1.0082(2) 0.48019(18) 0.0409(12) 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'
Sm Sm -0.1638 3.4418 '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
O4 Sm1 O3 80.33(7) . . ?
O4 Sm1 O2 81.19(7) . . ?
O3 Sm1 O2 72.87(6) . . ?
O4 Sm1 O1 71.71(7) . . ?
O3 Sm1 O1 141.03(6) . . ?
O2 Sm1 O1 76.42(6) . . ?
O4 Sm1 O5 140.16(7) . . ?
O3 Sm1 O5 139.45(7) . . ?
O2 Sm1 O5 108.62(8) . . ?
O1 Sm1 O5 73.42(7) . . ?
O4 Sm1 O6 119.71(7) . . ?
O3 Sm1 O6 78.87(7) . . ?
O2 Sm1 O6 141.29(7) . . ?
O1 Sm1 O6 138.76(7) . . ?
O5 Sm1 O6 77.01(7) . . ?
O4 Sm1 O7 75.88(7) . . ?
O3 Sm1 O7 124.82(7) . . ?
O2 Sm1 O7 147.09(6) . . ?
O1 Sm1 O7 74.17(6) . . ?
O5 Sm1 O7 76.62(8) . . ?
O6 Sm1 O7 71.49(6) . . ?
O4 Sm1 O8 147.20(7) . . ?
O3 Sm1 O8 72.43(7) . . ?
O2 Sm1 O8 73.67(6) . . ?
O1 Sm1 O8 120.64(7) . . ?
O5 Sm1 O8 69.57(7) . . ?
O6 Sm1 O8 72.91(6) . . ?
O7 Sm1 O8 135.19(7) . . ?
O9 S1 O10 119.03(15) . . ?
O9 S1 C1 109.86(13) . . ?
O10 S1 C1 106.48(12) . . ?
O9 S1 C2 109.98(12) . . ?
O10 S1 C2 105.37(12) . . ?
C1 S1 C2 105.18(15) . . ?
O11 S2 O12 115.68(12) . . ?
O11 S2 C6 107.77(14) . . ?
O12 S2 C6 106.61(13) . . ?
O11 S2 C7 110.28(13) . . ?
O12 S2 C7 106.78(15) . . ?
C6 S2 C7 109.57(13) . . ?
O14 S3 O13 119.68(14) . . ?
O14 S3 C11 112.26(17) . . ?
O13 S3 C11 105.84(14) . . ?
O14 S3 C12 106.67(16) . . ?
O13 S3 C12 107.00(15) . . ?
C11 S3 C12 104.25(12) . . ?
O15 S4 O16 116.74(12) . . ?
O15 S4 C16 106.15(12) . . ?
O16 S4 C16 106.39(14) . . ?
O15 S4 C17 108.72(14) . . ?
O16 S4 C17 106.82(12) . . ?
C16 S4 C17 112.11(14) . . ?
O19A S5 O17A 117.7(5) . . ?
O19A S5 O18B 133.3(4) . . ?
O17A S5 O18B 62.3(4) . . ?
O19A S5 O19B 36.9(4) . . ?
O17A S5 O19B 143.7(3) . . ?
O18B S5 O19B 112.6(3) . . ?
O19A S5 O17B 79.0(4) . . ?
O17A S5 O17B 49.2(4) . . ?
O18B S5 O17B 110.8(3) . . ?
O19B S5 O17B 115.8(3) . . ?
O19A S5 O18A 103.2(5) . . ?
O17A S5 O18A 101.1(5) . . ?
O18B S5 O18A 41.6(4) . . ?
O19B S5 O18A 72.6(4) . . ?
O17B S5 O18A 142.5(3) . . ?
O19A S5 C19 114.4(3) . . ?
O17A S5 C19 110.6(3) . . ?
O18B S5 C19 107.17(18) . . ?
O19B S5 C19 105.26(19) . . ?
O17B S5 C19 104.32(19) . . ?
O18A S5 C19 108.4(3) . . ?
O21 S6 O20 114.20(14) . . ?
O21 S6 O22 110.25(14) . . ?
O20 S6 O22 113.29(14) . . ?
O21 S6 C4 105.79(14) . . ?
O20 S6 C4 105.19(14) . . ?
O22 S6 C4 107.47(13) . . ?
O24 S7 O23 111.76(18) . . ?
O24 S7 O25 112.97(15) . . ?
O23 S7 O25 112.62(16) . . ?
O24 S7 C9 106.85(16) . . ?
O23 S7 C9 106.16(14) . . ?
O25 S7 C9 105.89(17) . . ?
O28A S8 O26B 74.4(3) . . ?
O28A S8 O27A 114.7(3) . . ?
O26B S8 O27A 135.7(3) . . ?
O28A S8 O27B 136.4(4) . . ?
O26B S8 O27B 118.9(3) . . ?
O27A S8 O27B 26.0(3) . . ?
O28A S8 O28B 35.5(3) . . ?
O26B S8 O28B 109.9(3) . . ?
O27A S8 O28B 88.4(3) . . ?
O27B S8 O28B 114.3(3) . . ?
O28A S8 O26A 110.0(3) . . ?
O26B S8 O26A 37.5(3) . . ?
O27A S8 O26A 107.7(3) . . ?
O27B S8 O26A 84.6(3) . . ?
O28B S8 O26A 144.2(3) . . ?
O28A S8 C14 112.0(3) . . ?
O26B S8 C14 107.3(3) . . ?
O27A S8 C14 108.0(2) . . ?
O27B S8 C14 103.2(3) . . ?
O28B S8 C14 101.0(3) . . ?
O26A S8 C14 103.7(2) . . ?
C36 N1 C25 123.7(3) . . ?
C32 N2 C33 115.0(2) . . ?
C37 N3 C48 123.5(3) . . ?
C44 N4 C45 116.4(3) . . ?
C49 N5 C60 119.2(3) . . ?
C56 N6 C57 116.2(3) . . ?
C61 N7 C72 113.6(4) . . ?
C68 N8 C69 121.9(3) . . ?
C21 O1 Sm1 133.76(19) . . ?
C22 O2 Sm1 153.76(19) . . ?
C23 O3 Sm1 127.83(16) . . ?
C24 O4 Sm1 150.28(17) . . ?
C20 C1 C21 123.2(3) . . ?
C20 C1 S1 115.2(2) . . ?
C21 C1 S1 121.49(19) . . ?
C3 C2 C22 123.6(3) . . ?
C3 C2 S1 118.0(2) . . ?
C22 C2 S1 118.2(2) . . ?
C2 C3 C4 118.8(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 S6 120.7(2) . . ?
C3 C4 S6 118.6(2) . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C22 120.6(3) . . ?
C5 C6 S2 117.4(2) . . ?
C22 C6 S2 121.08(19) . . ?
C8 C7 C23 123.4(3) . . ?
C8 C7 S2 116.2(2) . . ?
C23 C7 S2 119.7(2) . . ?
C7 C8 C9 120.2(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C8 C9 C10 119.1(3) . . ?
C8 C9 S7 122.0(2) . . ?
C10 C9 S7 118.8(3) . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C23 124.1(3) . . ?
C10 C11 S3 115.4(2) . . ?
C23 C11 S3 120.5(2) . . ?
C13 C12 C24 124.9(3) . . ?
C13 C12 S3 119.5(2) . . ?
C24 C12 S3 115.6(2) . . ?
C12 C13 C14 118.6(3) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 S8 120.5(2) . . ?
C13 C14 S8 119.5(3) . . ?
C14 C15 C16 120.0(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C24 120.8(3) . . ?
C15 C16 S4 116.7(2) . . ?
C24 C16 S4 121.7(3) . . ?
C18 C17 C21 123.3(3) . . ?
C18 C17 S4 115.4(2) . . ?
C21 C17 S4 120.60(18) . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 117.8(2) . . ?
C18 C19 S5 122.2(2) . . ?
C20 C19 S5 120.0(2) . . ?
C1 C20 C19 122.1(3) . . ?
C1 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
O1 C21 C1 124.0(3) . . ?
O1 C21 C17 123.3(3) . . ?
C1 C21 C17 112.8(2) . . ?
O2 C22 C2 122.5(3) . . ?
O2 C22 C6 122.2(3) . . ?
C2 C22 C6 115.2(2) . . ?
O3 C23 C11 122.8(3) . . ?
O3 C23 C7 124.3(3) . . ?
C11 C23 C7 112.9(3) . . ?
O4 C24 C12 122.7(3) . . ?
O4 C24 C16 122.0(3) . . ?
C12 C24 C16 115.3(3) . . ?
N1 C25 C26 118.8(3) . . ?
N1 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
C27 C26 C25 118.0(3) . . ?
C27 C26 H26 121.0 . . ?
C25 C26 H26 121.0 . . ?
C26 C27 C35 122.5(3) . . ?
C26 C27 H27 118.7 . . ?
C35 C27 H27 118.7 . . ?
C29 C28 C35 121.9(3) . . ?
C29 C28 H28 119.1 . . ?
C35 C28 H28 119.1 . . ?
C28 C29 C34 121.8(3) . . ?
C28 C29 H29 119.1 . . ?
C34 C29 H29 119.1 . . ?
C34 C30 C31 119.9(3) . . ?
C34 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 117.9(3) . . ?
C30 C31 H31 121.1 . . ?
C32 C31 H31 121.1 . . ?
N2 C32 C31 125.2(3) . . ?
N2 C32 H32 117.4 . . ?
C31 C32 H32 117.4 . . ?
C34 C33 N2 124.7(3) . . ?
C34 C33 C36 119.3(3) . . ?
N2 C33 C36 116.0(2) . . ?
C30 C34 C33 117.3(3) . . ?
C30 C34 C29 124.2(3) . . ?
C33 C34 C29 118.5(3) . . ?
C36 C35 C27 116.0(3) . . ?
C36 C35 C28 118.5(3) . . ?
C27 C35 C28 125.4(3) . . ?
N1 C36 C35 120.9(3) . . ?
N1 C36 C33 119.0(3) . . ?
C35 C36 C33 120.0(2) . . ?
N3 C37 C38 117.8(4) . . ?
N3 C37 H37 121.1 . . ?
C38 C37 H37 121.1 . . ?
C39 C38 C37 119.9(4) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C47 121.7(3) . . ?
C38 C39 H39 119.1 . . ?
C47 C39 H39 119.1 . . ?
C41 C40 C47 121.4(3) . . ?
C41 C40 H40 119.3 . . ?
C47 C40 H40 119.3 . . ?
C40 C41 C46 120.7(4) . . ?
C40 C41 H41 119.6 . . ?
C46 C41 H41 119.6 . . ?
C43 C42 C46 118.9(4) . . ?
C43 C42 H42 120.5 . . ?
C46 C42 H42 120.5 . . ?
C42 C43 C44 119.2(4) . . ?
C42 C43 H43 120.4 . . ?
C44 C43 H43 120.4 . . ?
N4 C44 C43 123.6(3) . . ?
N4 C44 H44 118.2 . . ?
C43 C44 H44 118.2 . . ?
C46 C45 N4 124.1(4) . . ?
C46 C45 C48 119.7(3) . . ?
N4 C45 C48 116.1(3) . . ?
C45 C46 C42 117.8(3) . . ?
C45 C46 C41 119.1(4) . . ?
C42 C46 C41 123.0(4) . . ?
C39 C47 C40 124.0(3) . . ?
C39 C47 C48 117.5(4) . . ?
C40 C47 C48 118.5(4) . . ?
N3 C48 C47 119.6(4) . . ?
N3 C48 C45 120.1(3) . . ?
C47 C48 C45 120.3(3) . . ?
N5 C49 C50 122.7(3) . . ?
N5 C49 H49 118.7 . . ?
C50 C49 H49 118.7 . . ?
C49 C50 C51 119.5(3) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C50 C51 C59 119.3(4) . . ?
C50 C51 H51 120.3 . . ?
C59 C51 H51 120.3 . . ?
C53 C52 C59 120.6(4) . . ?
C53 C52 H52 119.7 . . ?
C59 C52 H52 119.7 . . ?
C52 C53 C58 121.6(3) . . ?
C52 C53 H53 119.2 . . ?
C58 C53 H53 119.2 . . ?
C55 C54 C58 117.8(4) . . ?
C55 C54 H54 121.1 . . ?
C58 C54 H54 121.1 . . ?
C54 C55 C56 119.5(4) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
N6 C56 C55 124.8(4) . . ?
N6 C56 H56 117.6 . . ?
C55 C56 H56 117.6 . . ?
N6 C57 C58 123.5(3) . . ?
N6 C57 C60 117.3(3) . . ?
C58 C57 C60 119.1(3) . . ?
C57 C58 C53 119.7(3) . . ?
C57 C58 C54 118.2(4) . . ?
C53 C58 C54 122.1(3) . . ?
C60 C59 C51 117.7(3) . . ?
C60 C59 C52 118.3(3) . . ?
C51 C59 C52 124.0(3) . . ?
N5 C60 C59 121.6(3) . . ?
N5 C60 C57 117.8(3) . . ?
C59 C60 C57 120.6(3) . . ?
N7 C61 C62 124.6(4) . . ?
N7 C61 H61 117.7 . . ?
C62 C61 H61 117.7 . . ?
C63 C62 C61 119.7(4) . . ?
C63 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C62 C63 C71 118.1(5) . . ?
C62 C63 H63 120.9 . . ?
C71 C63 H63 120.9 . . ?
C65 C64 C71 120.9(4) . . ?
C65 C64 H64 119.6 . . ?
C71 C64 H64 119.6 . . ?
C64 C65 C70 120.1(3) . . ?
C64 C65 H65 119.9 . . ?
C70 C65 H65 119.9 . . ?
C67 C66 C70 121.9(3) . . ?
C67 C66 H66 119.0 . . ?
C70 C66 H66 119.0 . . ?
C66 C67 C68 117.0(4) . . ?
C66 C67 H67 121.5 . . ?
C68 C67 H67 121.5 . . ?
N8 C68 C67 122.3(5) . . ?
N8 C68 H68 118.8 . . ?
C67 C68 H68 118.8 . . ?
N8 C69 C70 118.3(3) . . ?
N8 C69 C72 119.3(3) . . ?
C70 C69 C72 122.3(4) . . ?
C66 C70 C69 118.6(4) . . ?
C66 C70 C65 123.9(3) . . ?
C69 C70 C65 117.5(3) . . ?
C72 C71 C63 118.4(3) . . ?
C72 C71 C64 119.7(3) . . ?
C63 C71 C64 121.9(4) . . ?
C71 C72 N7 125.5(3) . . ?
C71 C72 C69 119.4(3) . . ?
N7 C72 C69 115.1(4) . . ?
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
Sm1 O4 2.327(2) . ?
Sm1 O3 2.333(2) . ?
Sm1 O2 2.3547(17) . ?
Sm1 O1 2.3566(17) . ?
Sm1 O5 2.441(3) . ?
Sm1 O6 2.4693(17) . ?
Sm1 O7 2.508(2) . ?
Sm1 O8 2.533(2) . ?
S1 O9 1.426(2) . ?
S1 O10 1.442(2) . ?
S1 C1 1.768(3) . ?
S1 C2 1.777(3) . ?
S2 O11 1.444(2) . ?
S2 O12 1.445(2) . ?
S2 C6 1.754(3) . ?
S2 C7 1.784(3) . ?
S3 O14 1.394(3) . ?
S3 O13 1.437(2) . ?
S3 C11 1.773(3) . ?
S3 C12 1.777(3) . ?
S4 O15 1.431(2) . ?
S4 O16 1.456(2) . ?
S4 C16 1.778(3) . ?
S4 C17 1.792(3) . ?
S5 O19A 1.351(8) . ?
S5 O17A 1.407(9) . ?
S5 O18B 1.418(5) . ?
S5 O19B 1.419(5) . ?
S5 O17B 1.460(5) . ?
S5 O18A 1.552(9) . ?
S5 C19 1.750(3) . ?
S6 O21 1.452(2) . ?
S6 O20 1.457(2) . ?
S6 O22 1.461(3) . ?
S6 C4 1.792(3) . ?
S7 O24 1.446(3) . ?
S7 O23 1.446(3) . ?
S7 O25 1.457(3) . ?
S7 C9 1.752(4) . ?
S8 O28A 1.347(5) . ?
S8 O26B 1.398(6) . ?
S8 O27A 1.420(5) . ?
S8 O27B 1.460(5) . ?
S8 O28B 1.544(6) . ?
S8 O26A 1.576(6) . ?
S8 C14 1.768(4) . ?
N1 C36 1.328(3) . ?
N1 C25 1.357(4) . ?
N2 C32 1.310(4) . ?
N2 C33 1.383(4) . ?
N3 C37 1.330(6) . ?
N3 C48 1.343(5) . ?
N4 C44 1.305(6) . ?
N4 C45 1.370(4) . ?
N5 C49 1.338(4) . ?
N5 C60 1.365(4) . ?
N6 C56 1.326(5) . ?
N6 C57 1.362(5) . ?
N7 C61 1.315(5) . ?
N7 C72 1.393(5) . ?
N8 C68 1.303(5) . ?
N8 C69 1.371(6) . ?
O1 C21 1.253(3) . ?
O2 C22 1.277(3) . ?
O3 C23 1.268(4) . ?
O4 C24 1.283(4) . ?
C1 C20 1.353(3) . ?
C1 C21 1.437(4) . ?
C2 C3 1.382(4) . ?
C2 C22 1.413(4) . ?
C3 C4 1.400(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.361(4) . ?
C5 C6 1.396(4) . ?
C5 H5 0.9500 . ?
C6 C22 1.448(4) . ?
C7 C8 1.387(5) . ?
C7 C23 1.450(4) . ?
C8 C9 1.389(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.414(4) . ?
C10 C11 1.368(5) . ?
C10 H10 0.9500 . ?
C11 C23 1.435(5) . ?
C12 C13 1.365(5) . ?
C12 C24 1.408(4) . ?
C13 C14 1.400(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(5) . ?
C15 C16 1.416(5) . ?
C15 H15 0.9500 . ?
C16 C24 1.420(4) . ?
C17 C18 1.395(4) . ?
C17 C21 1.461(4) . ?
C18 C19 1.383(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.425(4) . ?
C20 H20 0.9500 . ?
C25 C26 1.407(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.385(4) . ?
C26 H26 0.9500 . ?
C27 C35 1.413(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.293(5) . ?
C28 C35 1.421(4) . ?
C28 H28 0.9500 . ?
C29 C34 1.461(5) . ?
C29 H29 0.9500 . ?
C30 C34 1.371(5) . ?
C30 C31 1.389(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.381(4) . ?
C33 C36 1.434(4) . ?
C35 C36 1.406(5) . ?
C37 C38 1.425(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.340(6) . ?
C38 H38 0.9500 . ?
C39 C47 1.378(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.344(7) . ?
C40 C47 1.410(6) . ?
C40 H40 0.9500 . ?
C41 C46 1.455(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.364(5) . ?
C42 C46 1.388(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.397(6) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.369(5) . ?
C45 C48 1.432(6) . ?
C47 C48 1.413(4) . ?
C49 C50 1.345(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.384(5) . ?
C50 H50 0.9500 . ?
C51 C59 1.414(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.350(6) . ?
C52 C59 1.447(5) . ?
C52 H52 0.9500 . ?
C53 C58 1.412(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.368(7) . ?
C54 C58 1.426(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.377(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.380(5) . ?
C57 C60 1.455(5) . ?
C59 C60 1.378(5) . ?
C61 C62 1.393(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.353(6) . ?
C62 H62 0.9500 . ?
C63 C71 1.392(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.367(5) . ?
C64 C71 1.460(5) . ?
C64 H64 0.9500 . ?
C65 C70 1.423(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.352(6) . ?
C66 C70 1.391(5) . ?
C66 H66 0.9500 . ?
C67 C68 1.410(5) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.407(5) . ?
C69 C72 1.420(5) . ?
C71 C72 1.339(6) . ?
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 0.044 0.500 0.500 1132 293 ' '
