#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:06:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179362 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/59/4325932.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_4325932
loop_
_publ_author_name
'Kai Chen'
'Li-Li Liang'
'Yun-Qian Zhang'
'Qian-Jiang Zhu'
'Sai-Feng Xue'
'Zhu Tao'
_publ_section_title
;
 Novel Supramolecular Assemblies Based on Coordination of Samarium Cation
 to Cucurbit[5]uril
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7754
_journal_page_last               7760
_journal_paper_doi               10.1021/ic200902g
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C60 H80 Cl2 N40 O30 Sm3, 7Cl, 35(H2 O)'
_chemical_formula_sum            'C60 H140 Cl9 N40 O65 Sm3'
_chemical_formula_weight         3232.22
_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                95.933(3)
_cell_angle_beta                 96.422(3)
_cell_angle_gamma                118.848(3)
_cell_formula_units_Z            2
_cell_length_a                   13.955(4)
_cell_length_b                   14.408(4)
_cell_length_c                   34.004(10)
_cell_measurement_temperature    223(2)
_cell_volume                     5853(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker CCD Area Detector'
_diffrn_measurement_method       'φ and 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  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            39633
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.61
_exptl_absorpt_coefficient_mu    1.810
_exptl_absorpt_correction_T_max  0.6407
_exptl_absorpt_correction_T_min  0.5781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_description       block
_exptl_crystal_F_000             3278
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_platon_squeeze_details
;
;
_refine_diff_density_max         1.410
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1279
_refine_ls_number_reflns         19989
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0425
_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)+(0.0456P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                14492
_reflns_number_total             19989
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200902g_si_001_2.cif
_cod_data_source_block           complex02
_cod_database_code               4325932
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
O1W O 1.1417(3) 0.7221(3) 0.44332(10) 0.0289(9) Uani 1 1 d .
O2W O 0.8630(3) 0.0829(3) 0.54972(10) 0.0323(9) Uani 1 1 d .
O3W O 0.9234(3) 0.2535(3) 0.21977(11) 0.0397(10) Uani 1 1 d .
O4W O 0.6978(3) 0.3379(3) -0.03826(10) 0.0353(10) Uani 1 1 d .
O5W O 1.0566(3) 0.2829(3) 0.53878(10) 0.0277(8) Uani 1 1 d .
O6W O 0.6322(3) 0.0461(3) 0.27527(12) 0.0437(11) Uani 1 1 d .
O7W O 0.7361(3) 0.5395(3) 0.01078(11) 0.0419(10) Uani 1 1 d .
O8W O 0.9201(3) 0.0559(4) 0.21645(12) 0.0463(11) Uani 1 1 d .
O9W O 0.5275(3) 0.3442(4) -0.00183(12) 0.0466(12) Uani 1 1 d .
O10W O 0.6586(4) -0.0990(4) 0.22177(15) 0.0611(13) Uani 1 1 d .
Cl1 Cl 0.79517(11) 0.14048(12) 0.41235(4) 0.0305(3) Uani 1 1 d .
Cl2 Cl 0.77782(11) 0.32115(12) 0.10361(4) 0.0340(3) Uani 1 1 d .
Cl3 Cl 0.76584(13) 0.17800(13) -0.08692(5) 0.0461(4) Uani 1 1 d .
Cl4 Cl 0.70497(12) 0.37553(13) 0.57180(5) 0.0478(4) Uani 1 1 d .
Cl5 Cl 0.82591(13) 0.15414(14) 0.63234(4) 0.0486(4) Uani 1 1 d .
Cl6 Cl 0.70574(13) -0.17173(15) 0.54927(6) 0.0539(5) Uani 1 1 d .
Cl7 Cl 0.69491(16) 0.55949(17) 0.32061(6) 0.0698(6) Uani 1 1 d .
Cl8 Cl 0.28253(18) 0.18019(18) 0.00778(7) 0.0806(6) Uani 1 1 d .
Cl9 Cl 0.9683(2) -0.1154(2) 0.25234(9) 0.1080(9) Uani 1 1 d .
Sm1 Sm 0.87656(2) 0.18653(2) 0.492905(7) 0.02086(8) Uani 1 1 d .
Sm2 Sm 0.77984(2) 0.09633(2) 0.237233(8) 0.02436(8) Uani 1 1 d .
Sm3 Sm 0.70806(2) 0.37461(2) 0.036020(8) 0.02637(8) Uani 1 1 d .
C1 C 1.0198(4) 0.1114(4) 0.43113(15) 0.0246(12) Uani 1 1 d .
C2 C 0.9948(4) 0.0008(4) 0.37140(14) 0.0250(12) Uani 1 1 d .
H2 H 1.0291 -0.0442 0.3656 0.030 Uiso 1 1 calc R
C3 C 1.0716(4) 0.1177(4) 0.36860(15) 0.0257(12) Uani 1 1 d .
H3 H 1.1471 0.1314 0.3660 0.031 Uiso 1 1 calc R
C4 C 0.9147(4) 0.0455(4) 0.31942(14) 0.0214(11) Uani 1 1 d .
C5 C 1.1444(4) 0.2923(5) 0.41957(16) 0.0305(13) Uani 1 1 d .
H5A H 1.1685 0.3060 0.4488 0.037 Uiso 1 1 calc R
H5B H 1.2109 0.3172 0.4073 0.037 Uiso 1 1 calc R
C6 C 1.0540(4) 0.2342(4) 0.31872(15) 0.0274(13) Uani 1 1 d .
H6A H 1.1355 0.2734 0.3231 0.033 Uiso 1 1 calc R
H6B H 1.0263 0.2193 0.2897 0.033 Uiso 1 1 calc R
C7 C 1.0359(4) 0.3783(4) 0.43510(15) 0.0241(12) Uani 1 1 d .
C8 C 1.0842(4) 0.3878(4) 0.37226(14) 0.0249(12) Uani 1 1 d .
H8 H 1.1590 0.4369 0.3669 0.030 Uiso 1 1 calc R
C9 C 1.0169(4) 0.4468(4) 0.37784(14) 0.0251(12) Uani 1 1 d .
H9 H 1.0586 0.5230 0.3746 0.030 Uiso 1 1 calc R
C10 C 0.9230(4) 0.3024(4) 0.32394(14) 0.0216(11) Uani 1 1 d .
C11 C 0.9391(4) 0.4806(4) 0.43789(14) 0.0237(12) Uani 1 1 d .
H11A H 0.9554 0.5476 0.4283 0.028 Uiso 1 1 calc R
H11B H 0.9695 0.4994 0.4668 0.028 Uiso 1 1 calc R
C12 C 0.8295(4) 0.4055(5) 0.33779(14) 0.0271(12) Uani 1 1 d .
H12A H 0.7974 0.3807 0.3090 0.033 Uiso 1 1 calc R
H12B H 0.8615 0.4839 0.3434 0.033 Uiso 1 1 calc R
C13 C 0.7690(4) 0.3387(4) 0.45506(14) 0.0248(12) Uani 1 1 d .
C14 C 0.7422(4) 0.4098(5) 0.39967(15) 0.0277(13) Uani 1 1 d .
H14 H 0.7497 0.4814 0.3989 0.033 Uiso 1 1 calc R
C15 C 0.6264(4) 0.3275(4) 0.40893(15) 0.0274(12) Uani 1 1 d .
H15 H 0.5835 0.3628 0.4163 0.033 Uiso 1 1 calc R
C16 C 0.6409(4) 0.2701(5) 0.34400(16) 0.0273(13) Uani 1 1 d .
C17 C 0.5796(4) 0.2199(5) 0.46600(14) 0.0271(13) Uani 1 1 d .
H17A H 0.6154 0.2419 0.4944 0.032 Uiso 1 1 calc R
H17B H 0.5165 0.2327 0.4634 0.032 Uiso 1 1 calc R
C18 C 0.4627(4) 0.1548(5) 0.36691(16) 0.0304(13) Uani 1 1 d .
H18A H 0.4154 0.1733 0.3813 0.037 Uiso 1 1 calc R
H18B H 0.4288 0.1329 0.3383 0.037 Uiso 1 1 calc R
C19 C 0.5888(4) 0.0546(5) 0.46812(15) 0.0289(13) Uani 1 1 d .
C20 C 0.4432(4) 0.0376(5) 0.42138(14) 0.0289(13) Uani 1 1 d .
H20 H 0.3732 0.0334 0.4270 0.035 Uiso 1 1 calc R
C21 C 0.4388(4) -0.0728(5) 0.41916(15) 0.0318(14) Uani 1 1 d .
H21 H 0.3668 -0.1301 0.4239 0.038 Uiso 1 1 calc R
C22 C 0.4617(4) -0.0171(5) 0.35632(17) 0.0309(14) Uani 1 1 d .
C23 C 0.5605(4) -0.1285(4) 0.45990(15) 0.0264(12) Uani 1 1 d .
H23A H 0.4922 -0.1982 0.4568 0.032 Uiso 1 1 calc R
H23B H 0.5979 -0.1082 0.4881 0.032 Uiso 1 1 calc R
C24 C 0.4460(4) -0.1935(4) 0.35990(16) 0.0302(13) Uani 1 1 d .
H24A H 0.4144 -0.2081 0.3313 0.036 Uiso 1 1 calc R
H24B H 0.3938 -0.2521 0.3721 0.036 Uiso 1 1 calc R
C25 C 0.7464(4) -0.0810(4) 0.44647(15) 0.0242(12) Uani 1 1 d .
C26 C 0.5989(4) -0.2169(4) 0.39879(15) 0.0281(13) Uani 1 1 d .
H26 H 0.5496 -0.2910 0.4031 0.034 Uiso 1 1 calc R
C27 C 0.7108(4) -0.2028(4) 0.38816(15) 0.0273(12) Uani 1 1 d .
H27 H 0.7138 -0.2703 0.3869 0.033 Uiso 1 1 calc R
C28 C 0.6206(4) -0.1623(4) 0.33570(16) 0.0262(12) Uani 1 1 d .
C29 C 0.9094(4) -0.0847(5) 0.42972(16) 0.0290(13) Uani 1 1 d .
H29A H 0.9200 -0.1446 0.4195 0.035 Uiso 1 1 calc R
H29B H 0.9340 -0.0674 0.4590 0.035 Uiso 1 1 calc R
C30 C 0.8037(4) -0.1415(4) 0.32878(15) 0.0287(13) Uani 1 1 d .
H30A H 0.7759 -0.1522 0.3000 0.034 Uiso 1 1 calc R
H30B H 0.8314 -0.1915 0.3324 0.034 Uiso 1 1 calc R
C31 C 0.5864(4) 0.1026(4) 0.03782(15) 0.0266(13) Uani 1 1 d .
C32 C 0.6256(4) -0.0244(5) 0.06161(15) 0.0310(13) Uani 1 1 d .
H32 H 0.6042 -0.0967 0.0470 0.037 Uiso 1 1 calc R
C33 C 0.5294(5) -0.0237(5) 0.08104(16) 0.0319(13) Uani 1 1 d .
H33 H 0.4610 -0.0953 0.0753 0.038 Uiso 1 1 calc R
C34 C 0.6819(4) 0.0288(4) 0.13156(16) 0.0292(13) Uani 1 1 d .
C35 C 0.4370(4) 0.0901(5) 0.07196(15) 0.0298(13) Uani 1 1 d .
H35A H 0.3694 0.0277 0.0763 0.036 Uiso 1 1 calc R
H35B H 0.4161 0.1160 0.0488 0.036 Uiso 1 1 calc R
C36 C 0.5131(4) 0.0126(5) 0.15455(15) 0.0303(13) Uani 1 1 d .
H36A H 0.4341 -0.0393 0.1444 0.036 Uiso 1 1 calc R
H36B H 0.5374 -0.0108 0.1778 0.036 Uiso 1 1 calc R
C37 C 0.5234(4) 0.2785(5) 0.10395(16) 0.0292(13) Uani 1 1 d .
C38 C 0.4598(4) 0.1561(5) 0.14718(15) 0.0276(13) Uani 1 1 d .
H38 H 0.3797 0.1115 0.1479 0.033 Uiso 1 1 calc R
C39 C 0.5108(4) 0.2736(4) 0.17059(15) 0.0274(13) Uani 1 1 d .
H39 H 0.4585 0.2821 0.1860 0.033 Uiso 1 1 calc R
C40 C 0.6121(4) 0.1957(5) 0.19554(15) 0.0256(12) Uani 1 1 d .
C41 C 0.5830(5) 0.4540(5) 0.14520(16) 0.0343(14) Uani 1 1 d .
H41A H 0.5582 0.4728 0.1207 0.041 Uiso 1 1 calc R
H41B H 0.5545 0.4763 0.1672 0.041 Uiso 1 1 calc R
C42 C 0.6820(5) 0.3835(5) 0.22761(16) 0.0336(14) Uani 1 1 d .
H42A H 0.6378 0.4131 0.2381 0.040 Uiso 1 1 calc R
H42B H 0.7123 0.3618 0.2500 0.040 Uiso 1 1 calc R
C43 C 0.7682(5) 0.5478(4) 0.12615(16) 0.0292(13) Uani 1 1 d .
C44 C 0.7678(5) 0.5499(5) 0.19498(15) 0.0351(14) Uani 1 1 d .
H44 H 0.7451 0.5923 0.2125 0.042 Uiso 1 1 calc R
C45 C 0.8881(5) 0.6190(5) 0.18783(15) 0.0344(14) Uani 1 1 d .
H45 H 0.9216 0.6942 0.2022 0.041 Uiso 1 1 calc R
C46 C 0.8810(5) 0.4847(5) 0.22039(16) 0.0320(14) Uani 1 1 d .
C47 C 0.9652(5) 0.6645(5) 0.12366(16) 0.0360(14) Uani 1 1 d .
H47A H 0.9365 0.6765 0.0982 0.043 Uiso 1 1 calc R
H47B H 1.0212 0.7351 0.1395 0.043 Uiso 1 1 calc R
C48 C 1.0655(5) 0.6126(5) 0.20946(17) 0.0401(15) Uani 1 1 d .
H48A H 1.1019 0.6913 0.2132 0.048 Uiso 1 1 calc R
H48B H 1.0901 0.5941 0.2341 0.048 Uiso 1 1 calc R
C49 C 0.9916(4) 0.5388(5) 0.07911(16) 0.0311(13) Uani 1 1 d .
C50 C 1.1185(4) 0.6168(5) 0.13975(15) 0.0333(14) Uani 1 1 d .
H50 H 1.1790 0.6930 0.1448 0.040 Uiso 1 1 calc R
C51 C 1.1474(4) 0.5453(5) 0.11451(16) 0.0354(15) Uani 1 1 d .
H51 H 1.2249 0.5849 0.1099 0.042 Uiso 1 1 calc R
C52 C 1.1120(4) 0.4847(5) 0.17510(16) 0.0316(14) Uani 1 1 d .
C53 C 1.0625(5) 0.4360(5) 0.04273(16) 0.0359(15) Uani 1 1 d .
H53A H 1.1385 0.4513 0.0416 0.043 Uiso 1 1 calc R
H53B H 1.0346 0.4526 0.0182 0.043 Uiso 1 1 calc R
C54 C 1.1529(4) 0.3739(5) 0.12682(16) 0.0376(15) Uani 1 1 d .
H54A H 1.2133 0.3990 0.1114 0.045 Uiso 1 1 calc R
H54B H 1.1786 0.3561 0.1514 0.045 Uiso 1 1 calc R
C55 C 0.8827(4) 0.2669(5) 0.02827(15) 0.0308(14) Uani 1 1 d .
C56 C 1.0316(5) 0.2564(5) 0.06041(15) 0.0337(14) Uani 1 1 d .
H56 H 1.0932 0.2566 0.0484 0.040 Uiso 1 1 calc R
C57 C 0.9255(5) 0.1433(5) 0.05045(15) 0.0315(13) Uani 1 1 d .
H57 H 0.9354 0.0913 0.0324 0.038 Uiso 1 1 calc R
C58 C 0.9863(4) 0.1920(5) 0.12001(16) 0.0305(13) Uani 1 1 d .
C59 C 0.7340(4) 0.0826(5) 0.01019(14) 0.0316(13) Uani 1 1 d .
H59A H 0.7373 0.0182 -0.0001 0.038 Uiso 1 1 calc R
H59B H 0.7133 0.1086 -0.0130 0.038 Uiso 1 1 calc R
C60 C 0.8188(5) 0.0129(5) 0.09529(15) 0.0325(14) Uani 1 1 d .
H60A H 0.8409 -0.0047 0.1206 0.039 Uiso 1 1 calc R
H60B H 0.8057 -0.0442 0.0734 0.039 Uiso 1 1 calc R
N1 N 0.9789(3) 0.0083(4) 0.41260(12) 0.0264(10) Uani 1 1 d .
N2 N 1.0733(3) 0.1781(4) 0.40577(12) 0.0232(10) Uani 1 1 d .
N3 N 0.8969(3) -0.0313(4) 0.34169(12) 0.0252(10) Uani 1 1 d .
N4 N 1.0170(3) 0.1330(4) 0.33264(12) 0.0251(10) Uani 1 1 d .
N5 N 1.0914(3) 0.3530(3) 0.41016(12) 0.0210(9) Uani 1 1 d .
N6 N 0.9951(3) 0.4358(3) 0.41844(11) 0.0211(9) Uani 1 1 d .
N7 N 1.0177(3) 0.3024(3) 0.33835(12) 0.0235(10) Uani 1 1 d .
N8 N 0.9179(3) 0.3816(3) 0.34631(12) 0.0246(10) Uani 1 1 d .
N9 N 0.8201(3) 0.4133(4) 0.43233(12) 0.0254(10) Uani 1 1 d .
N10 N 0.6580(3) 0.2862(4) 0.44281(12) 0.0238(10) Uani 1 1 d .
N11 N 0.7410(3) 0.3576(4) 0.36031(12) 0.0261(10) Uani 1 1 d .
N12 N 0.5723(4) 0.2504(4) 0.37205(13) 0.0318(11) Uani 1 1 d .
N13 N 0.5389(3) 0.1082(4) 0.45424(12) 0.0266(10) Uani 1 1 d .
N14 N 0.5315(3) -0.0494(4) 0.45049(12) 0.0275(10) Uani 1 1 d .
N15 N 0.4646(3) 0.0645(4) 0.38127(12) 0.0297(11) Uani 1 1 d .
N16 N 0.4565(4) -0.0935(4) 0.37852(12) 0.0311(11) Uani 1 1 d .
N17 N 0.6328(3) -0.1401(4) 0.43460(12) 0.0267(10) Uani 1 1 d .
N18 N 0.7929(3) -0.1189(3) 0.42078(12) 0.0247(10) Uani 1 1 d .
N19 N 0.5510(4) -0.1935(4) 0.36384(13) 0.0338(11) Uani 1 1 d .
N20 N 0.7128(4) -0.1684(4) 0.34969(12) 0.0277(10) Uani 1 1 d .
N21 N 0.6476(4) 0.0529(4) 0.03517(12) 0.0300(11) Uani 1 1 d .
N22 N 0.5133(4) 0.0560(4) 0.06248(12) 0.0282(10) Uani 1 1 d .
N23 N 0.7151(4) 0.0130(4) 0.09634(12) 0.0275(10) Uani 1 1 d .
N24 N 0.5762(3) 0.0120(4) 0.12351(12) 0.0290(11) Uani 1 1 d .
N25 N 0.4790(3) 0.1738(4) 0.10695(12) 0.0272(10) Uani 1 1 d .
N26 N 0.5354(4) 0.3372(4) 0.13931(13) 0.0309(11) Uani 1 1 d .
N27 N 0.5259(3) 0.1168(4) 0.16731(13) 0.0273(10) Uani 1 1 d .
N28 N 0.6085(3) 0.2879(4) 0.19687(12) 0.0263(10) Uani 1 1 d .
N29 N 0.7024(4) 0.5127(4) 0.15441(12) 0.0317(11) Uani 1 1 d .
N30 N 0.8753(4) 0.6147(4) 0.14517(13) 0.0322(11) Uani 1 1 d .
N31 N 0.7734(4) 0.4673(4) 0.21351(14) 0.0364(12) Uani 1 1 d .
N32 N 0.9463(4) 0.5686(4) 0.20394(13) 0.0324(11) Uani 1 1 d .
N33 N 1.0174(4) 0.6022(4) 0.11533(13) 0.0313(11) Uani 1 1 d .
N34 N 1.0662(3) 0.5058(4) 0.07676(12) 0.0296(11) Uani 1 1 d .
N35 N 1.1020(4) 0.5748(4) 0.17643(13) 0.0328(11) Uani 1 1 d .
N36 N 1.1308(4) 0.4608(4) 0.13783(13) 0.0338(12) Uani 1 1 d .
N37 N 0.9944(4) 0.3236(4) 0.04306(12) 0.0315(11) Uani 1 1 d .
N38 N 0.8410(4) 0.1631(4) 0.03145(12) 0.0282(11) Uani 1 1 d .
N39 N 1.0580(4) 0.2778(4) 0.10349(12) 0.0339(12) Uani 1 1 d .
N40 N 0.9090(4) 0.1127(4) 0.08963(12) 0.0347(12) Uani 1 1 d .
O1 O 1.0113(3) 0.1400(3) 0.46536(10) 0.0248(8) Uani 1 1 d .
O2 O 1.0250(3) 0.3536(3) 0.46916(10) 0.0253(8) Uani 1 1 d .
O3 O 0.8169(3) 0.3218(3) 0.48424(10) 0.0240(8) Uani 1 1 d .
O4 O 0.6744(3) 0.0972(3) 0.49527(10) 0.0263(8) Uani 1 1 d .
O5 O 0.7961(3) -0.0114(3) 0.47613(10) 0.0259(8) Uani 1 1 d .
O6 O 0.8469(3) 0.0365(3) 0.28986(10) 0.0289(9) Uani 1 1 d .
O7 O 0.8531(3) 0.2410(3) 0.29395(9) 0.0281(9) Uani 1 1 d .
O8 O 0.6146(3) 0.2192(3) 0.31022(11) 0.0342(9) Uani 1 1 d .
O9 O 0.4638(3) -0.0214(3) 0.32055(11) 0.0362(10) Uani 1 1 d .
O10 O 0.5985(3) -0.1405(3) 0.30398(11) 0.0347(9) Uani 1 1 d .
O11 O 0.5919(3) 0.1730(3) 0.01838(10) 0.0296(9) Uani 1 1 d .
O12 O 0.5461(3) 0.3150(3) 0.07251(10) 0.0293(9) Uani 1 1 d .
O13 O 0.7348(3) 0.5253(3) 0.08929(10) 0.0332(9) Uani 1 1 d .
O14 O 0.9126(3) 0.5180(3) 0.05202(10) 0.0319(9) Uani 1 1 d .
O15 O 0.8286(3) 0.3059(3) 0.01319(10) 0.0315(9) Uani 1 1 d .
O16 O 0.7386(3) 0.0510(3) 0.16574(10) 0.0336(9) Uani 1 1 d .
O17 O 0.6818(3) 0.1849(3) 0.21684(10) 0.0298(9) Uani 1 1 d .
O18 O 0.9094(3) 0.4320(3) 0.24037(11) 0.0389(10) Uani 1 1 d .
O19 O 1.1070(3) 0.4351(3) 0.20257(11) 0.0379(10) Uani 1 1 d .
O20 O 0.9943(3) 0.1874(3) 0.15576(11) 0.0372(10) 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'
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'
Cl Cl 0.1484 0.1585 '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'
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
O5W Sm1 O5 115.00(11) . .
O5W Sm1 O4 139.59(11) . .
O5 Sm1 O4 71.17(11) . .
O5W Sm1 O3 106.14(12) . .
O5 Sm1 O3 138.21(11) . .
O4 Sm1 O3 73.01(12) . .
O5W Sm1 O1 70.43(11) . .
O5 Sm1 O1 68.92(11) . .
O4 Sm1 O1 138.50(12) . .
O3 Sm1 O1 135.69(11) . .
O5W Sm1 O1W 70.51(11) . 2_766
O5 Sm1 O1W 122.60(11) . 2_766
O4 Sm1 O1W 73.37(11) . 2_766
O3 Sm1 O1W 64.52(11) . 2_766
O1 Sm1 O1W 140.12(11) . 2_766
O5W Sm1 O2W 72.55(12) . .
O5 Sm1 O2W 61.31(11) . .
O4 Sm1 O2W 77.70(11) . .
O3 Sm1 O2W 129.44(11) . .
O1 Sm1 O2W 92.76(11) . .
O1W Sm1 O2W 68.08(12) 2_766 .
O5W Sm1 O2 66.00(11) . .
O5 Sm1 O2 136.29(11) . .
O4 Sm1 O2 138.81(11) . .
O3 Sm1 O2 67.67(11) . .
O1 Sm1 O2 71.31(11) . .
O1W Sm1 O2 99.58(12) 2_766 .
O2W Sm1 O2 138.46(11) . .
O5W Sm1 Cl1 138.75(9) . .
O5 Sm1 Cl1 76.80(8) . .
O4 Sm1 Cl1 81.38(8) . .
O3 Sm1 Cl1 77.24(8) . .
O1 Sm1 Cl1 78.98(8) . .
O1W Sm1 Cl1 138.72(8) 2_766 .
O2W Sm1 Cl1 137.26(9) . .
O2 Sm1 Cl1 78.54(8) . .
O6 Sm2 O17 147.55(12) . .
O6 Sm2 O3W 112.47(13) . .
O17 Sm2 O3W 78.48(13) . .
O6 Sm2 O16 135.49(13) . .
O17 Sm2 O16 75.46(12) . .
O3W Sm2 O16 78.71(13) . .
O6 Sm2 O7 74.88(12) . .
O17 Sm2 O7 80.54(12) . .
O3W Sm2 O7 71.61(12) . .
O16 Sm2 O7 144.90(13) . .
O6 Sm2 O6W 79.76(13) . .
O17 Sm2 O6W 73.69(13) . .
O3W Sm2 O6W 139.56(14) . .
O16 Sm2 O6W 120.52(13) . .
O7 Sm2 O6W 75.30(13) . .
O6 Sm2 O10W 76.55(14) . .
O17 Sm2 O10W 110.96(14) . .
O3W Sm2 O10W 148.00(15) . .
O16 Sm2 O10W 74.64(15) . .
O7 Sm2 O10W 138.87(15) . .
O6W Sm2 O10W 70.98(16) . .
O6 Sm2 O8W 71.03(12) . .
O17 Sm2 O8W 139.60(13) . .
O3W Sm2 O8W 71.36(14) . .
O16 Sm2 O8W 72.82(13) . .
O7 Sm2 O8W 113.30(13) . .
O6W Sm2 O8W 145.23(14) . .
O10W Sm2 O8W 83.97(16) . .
O7W Sm3 O15 113.70(13) . .
O7W Sm3 O4W 73.21(13) . .
O15 Sm3 O4W 63.50(11) . .
O7W Sm3 O9W 69.86(13) . .
O15 Sm3 O9W 127.61(13) . .
O4W Sm3 O9W 68.95(12) . .
O7W Sm3 O11 141.31(12) . .
O15 Sm3 O11 72.49(12) . .
O4W Sm3 O11 77.01(12) . .
O9W Sm3 O11 76.76(13) . .
O7W Sm3 O12 107.60(13) . .
O15 Sm3 O12 138.29(12) . .
O4W Sm3 O12 126.69(11) . .
O9W Sm3 O12 62.50(11) . .
O11 Sm3 O12 71.89(12) . .
O7W Sm3 O13 65.29(12) . .
O15 Sm3 O13 135.35(12) . .
O4W Sm3 O13 138.49(12) . .
O9W Sm3 O13 95.16(14) . .
O11 Sm3 O13 138.40(11) . .
O12 Sm3 O13 68.37(12) . .
O7W Sm3 O14 69.56(12) . .
O15 Sm3 O14 67.70(12) . .
O4W Sm3 O14 95.61(12) . .
O9W Sm3 O14 139.23(13) . .
O11 Sm3 O14 138.28(12) . .
O12 Sm3 O14 135.83(11) . .
O13 Sm3 O14 71.23(12) . .
O7W Sm3 Cl2 138.27(9) . .
O15 Sm3 Cl2 76.89(8) . .
O4W Sm3 Cl2 138.59(9) . .
O9W Sm3 Cl2 137.25(9) . .
O11 Sm3 Cl2 80.18(8) . .
O12 Sm3 Cl2 76.32(8) . .
O13 Sm3 Cl2 79.05(9) . .
O14 Sm3 Cl2 79.25(8) . .
O1 C1 N1 125.9(5) . .
O1 C1 N2 125.7(5) . .
N1 C1 N2 108.4(4) . .
N1 C2 N3 114.7(4) . .
N1 C2 C3 102.6(4) . .
N3 C2 C3 103.6(4) . .
N1 C2 H2 111.8 . .
N3 C2 H2 111.8 . .
C3 C2 H2 111.8 . .
N2 C3 N4 114.1(4) . .
N2 C3 C2 104.2(4) . .
N4 C3 C2 103.8(4) . .
N2 C3 H3 111.4 . .
N4 C3 H3 111.4 . .
C2 C3 H3 111.4 . .
O6 C4 N3 124.7(5) . .
O6 C4 N4 124.4(5) . .
N3 C4 N4 110.9(4) . .
N5 C5 N2 113.2(4) . .
N5 C5 H5A 108.9 . .
N2 C5 H5A 108.9 . .
N5 C5 H5B 108.9 . .
N2 C5 H5B 108.9 . .
H5A C5 H5B 107.8 . .
N7 C6 N4 114.0(4) . .
N7 C6 H6A 108.7 . .
N4 C6 H6A 108.7 . .
N7 C6 H6B 108.7 . .
N4 C6 H6B 108.7 . .
H6A C6 H6B 107.6 . .
O2 C7 N5 125.0(5) . .
O2 C7 N6 124.7(5) . .
N5 C7 N6 110.2(4) . .
N7 C8 N5 115.1(4) . .
N7 C8 C9 104.1(4) . .
N5 C8 C9 103.3(4) . .
N7 C8 H8 111.3 . .
N5 C8 H8 111.3 . .
C9 C8 H8 111.3 . .
N6 C9 N8 113.8(4) . .
N6 C9 C8 102.7(4) . .
N8 C9 C8 101.8(4) . .
N6 C9 H9 112.5 . .
N8 C9 H9 112.5 . .
C8 C9 H9 112.5 . .
O7 C10 N8 124.7(5) . .
O7 C10 N7 125.5(5) . .
N8 C10 N7 109.7(4) . .
N6 C11 N9 115.9(4) . .
N6 C11 H11A 108.3 . .
N9 C11 H11A 108.3 . .
N6 C11 H11B 108.3 . .
N9 C11 H11B 108.3 . .
H11A C11 H11B 107.4 . .
N8 C12 N11 114.9(4) . .
N8 C12 H12A 108.5 . .
N11 C12 H12A 108.5 . .
N8 C12 H12B 108.5 . .
N11 C12 H12B 108.5 . .
H12A C12 H12B 107.5 . .
O3 C13 N10 123.9(5) . .
O3 C13 N9 125.2(5) . .
N10 C13 N9 110.9(4) . .
N9 C14 N11 115.0(4) . .
N9 C14 C15 103.0(4) . .
N11 C14 C15 102.1(4) . .
N9 C14 H14 112.0 . .
N11 C14 H14 112.0 . .
C15 C14 H14 112.0 . .
N12 C15 N10 114.7(5) . .
N12 C15 C14 103.5(4) . .
N10 C15 C14 102.5(4) . .
N12 C15 H15 111.8 . .
N10 C15 H15 111.8 . .
C14 C15 H15 111.8 . .
O8 C16 N11 126.0(5) . .
O8 C16 N12 125.5(5) . .
N11 C16 N12 108.4(5) . .
N13 C17 N10 113.9(4) . .
N13 C17 H17A 108.8 . .
N10 C17 H17A 108.8 . .
N13 C17 H17B 108.8 . .
N10 C17 H17B 108.8 . .
H17A C17 H17B 107.7 . .
N15 C18 N12 113.8(4) . .
N15 C18 H18A 108.8 . .
N12 C18 H18A 108.8 . .
N15 C18 H18B 108.8 . .
N12 C18 H18B 108.8 . .
H18A C18 H18B 107.7 . .
O4 C19 N14 125.7(5) . .
O4 C19 N13 123.6(5) . .
N14 C19 N13 110.6(5) . .
N13 C20 N15 113.2(4) . .
N13 C20 C21 103.0(4) . .
N15 C20 C21 103.0(4) . .
N13 C20 H20 112.3 . .
N15 C20 H20 112.3 . .
C21 C20 H20 112.3 . .
N14 C21 N16 113.7(4) . .
N14 C21 C20 102.8(4) . .
N16 C21 C20 103.0(4) . .
N14 C21 H21 112.2 . .
N16 C21 H21 112.2 . .
C20 C21 H21 112.2 . .
O9 C22 N15 125.7(6) . .
O9 C22 N16 126.1(5) . .
N15 C22 N16 108.3(5) . .
N14 C23 N17 113.1(4) . .
N14 C23 H23A 109.0 . .
N17 C23 H23A 109.0 . .
N14 C23 H23B 109.0 . .
N17 C23 H23B 109.0 . .
H23A C23 H23B 107.8 . .
N16 C24 N19 113.7(4) . .
N16 C24 H24A 108.8 . .
N19 C24 H24A 108.8 . .
N16 C24 H24B 108.8 . .
N19 C24 H24B 108.8 . .
H24A C24 H24B 107.7 . .
O5 C25 N18 125.9(5) . .
O5 C25 N17 125.6(5) . .
N18 C25 N17 108.3(4) . .
N17 C26 N19 114.9(5) . .
N17 C26 C27 103.9(4) . .
N19 C26 C27 103.2(4) . .
N17 C26 H26 111.4 . .
N19 C26 H26 111.4 . .
C27 C26 H26 111.4 . .
N20 C27 N18 113.6(4) . .
N20 C27 C26 103.2(4) . .
N18 C27 C26 102.3(4) . .
N20 C27 H27 112.3 . .
N18 C27 H27 112.3 . .
C26 C27 H27 112.3 . .
O10 C28 N20 127.5(5) . .
O10 C28 N19 124.9(5) . .
N20 C28 N19 107.5(4) . .
N18 C29 N1 113.7(4) . .
N18 C29 H29A 108.8 . .
N1 C29 H29A 108.8 . .
N18 C29 H29B 108.8 . .
N1 C29 H29B 108.8 . .
H29A C29 H29B 107.7 . .
N20 C30 N3 114.8(4) . .
N20 C30 H30A 108.6 . .
N3 C30 H30A 108.6 . .
N20 C30 H30B 108.6 . .
N3 C30 H30B 108.6 . .
H30A C30 H30B 107.5 . .
O11 C31 N22 126.6(5) . .
O11 C31 N21 125.0(5) . .
N22 C31 N21 108.2(5) . .
N21 C32 N23 113.2(4) . .
N21 C32 C33 103.0(4) . .
N23 C32 C33 102.6(4) . .
N21 C32 H32 112.4 . .
N23 C32 H32 112.4 . .
C33 C32 H32 112.4 . .
N24 C33 N22 113.2(5) . .
N24 C33 C32 103.9(4) . .
N22 C33 C32 102.2(4) . .
N24 C33 H33 112.3 . .
N22 C33 H33 112.3 . .
C32 C33 H33 112.3 . .
O16 C34 N24 125.6(5) . .
O16 C34 N23 124.7(5) . .
N24 C34 N23 109.7(4) . .
N22 C35 N25 114.5(4) . .
N22 C35 H35A 108.6 . .
N25 C35 H35A 108.6 . .
N22 C35 H35B 108.6 . .
N25 C35 H35B 108.6 . .
H35A C35 H35B 107.6 . .
N27 C36 N24 112.8(4) . .
N27 C36 H36A 109.0 . .
N24 C36 H36A 109.0 . .
N27 C36 H36B 109.0 . .
N24 C36 H36B 109.0 . .
H36A C36 H36B 107.8 . .
O12 C37 N26 124.9(6) . .
O12 C37 N25 124.9(5) . .
N26 C37 N25 110.2(5) . .
N27 C38 N25 114.0(4) . .
N27 C38 C39 103.5(4) . .
N25 C38 C39 102.0(4) . .
N27 C38 H38 112.2 . .
N25 C38 H38 112.2 . .
C39 C38 H38 112.2 . .
N26 C39 N28 114.4(4) . .
N26 C39 C38 103.4(4) . .
N28 C39 C38 102.2(4) . .
N26 C39 H39 112.0 . .
N28 C39 H39 112.0 . .
C38 C39 H39 112.0 . .
O17 C40 N28 124.9(5) . .
O17 C40 N27 125.6(5) . .
N28 C40 N27 109.4(4) . .
N29 C41 N26 113.6(4) . .
N29 C41 H41A 108.9 . .
N26 C41 H41A 108.9 . .
N29 C41 H41B 108.9 . .
N26 C41 H41B 108.9 . .
H41A C41 H41B 107.7 . .
N31 C42 N28 114.3(4) . .
N31 C42 H42A 108.7 . .
N28 C42 H42A 108.7 . .
N31 C42 H42B 108.7 . .
N28 C42 H42B 108.7 . .
H42A C42 H42B 107.6 . .
O13 C43 N30 125.6(5) . .
O13 C43 N29 125.5(5) . .
N30 C43 N29 108.9(5) . .
N31 C44 N29 114.5(5) . .
N31 C44 C45 102.8(4) . .
N29 C44 C45 102.7(4) . .
N31 C44 H44 112.0 . .
N29 C44 H44 112.0 . .
C45 C44 H44 112.0 . .
N32 C45 N30 115.9(5) . .
N32 C45 C44 104.4(4) . .
N30 C45 C44 104.2(4) . .
N32 C45 H45 110.6 . .
N30 C45 H45 110.6 . .
C44 C45 H45 110.6 . .
O18 C46 N32 127.4(5) . .
O18 C46 N31 123.3(5) . .
N32 C46 N31 109.2(5) . .
N33 C47 N30 113.5(5) . .
N33 C47 H47A 108.9 . .
N30 C47 H47A 108.9 . .
N33 C47 H47B 108.9 . .
N30 C47 H47B 108.9 . .
H47A C47 H47B 107.7 . .
N35 C48 N32 114.1(5) . .
N35 C48 H48A 108.7 . .
N32 C48 H48A 108.7 . .
N35 C48 H48B 108.7 . .
N32 C48 H48B 108.7 . .
H48A C48 H48B 107.6 . .
O14 C49 N34 126.1(5) . .
O14 C49 N33 124.4(5) . .
N34 C49 N33 109.5(5) . .
N35 C50 N33 114.4(4) . .
N35 C50 C51 104.3(5) . .
N33 C50 C51 103.3(4) . .
N35 C50 H50 111.4 . .
N33 C50 H50 111.4 . .
C51 C50 H50 111.4 . .
N36 C51 N34 113.0(5) . .
N36 C51 C50 103.7(4) . .
N34 C51 C50 104.2(4) . .
N36 C51 H51 111.8 . .
N34 C51 H51 111.8 . .
C50 C51 H51 111.8 . .
O19 C52 N36 125.8(6) . .
O19 C52 N35 126.2(5) . .
N36 C52 N35 108.0(5) . .
N34 C53 N37 114.4(4) . .
N34 C53 H53A 108.7 . .
N37 C53 H53A 108.7 . .
N34 C53 H53B 108.7 . .
N37 C53 H53B 108.7 . .
H53A C53 H53B 107.6 . .
N39 C54 N36 113.8(4) . .
N39 C54 H54A 108.8 . .
N36 C54 H54A 108.8 . .
N39 C54 H54B 108.8 . .
N36 C54 H54B 108.8 . .
H54A C54 H54B 107.7 . .
O15 C55 N38 125.1(5) . .
O15 C55 N37 124.4(6) . .
N38 C55 N37 110.5(5) . .
N39 C56 N37 114.8(5) . .
N39 C56 C57 103.5(4) . .
N37 C56 C57 103.1(4) . .
N39 C56 H56 111.6 . .
N37 C56 H56 111.6 . .
C57 C56 H56 111.6 . .
N38 C57 N40 113.8(4) . .
N38 C57 C56 103.6(5) . .
N40 C57 C56 103.6(4) . .
N38 C57 H57 111.8 . .
N40 C57 H57 111.8 . .
C56 C57 H57 111.8 . .
O20 C58 N40 126.0(6) . .
O20 C58 N39 125.3(5) . .
N40 C58 N39 108.7(5) . .
N38 C59 N21 112.9(4) . .
N38 C59 H59A 109.0 . .
N21 C59 H59A 109.0 . .
N38 C59 H59B 109.0 . .
N21 C59 H59B 109.0 . .
H59A C59 H59B 107.8 . .
N40 C60 N23 114.5(5) . .
N40 C60 H60A 108.6 . .
N23 C60 H60A 108.6 . .
N40 C60 H60B 108.6 . .
N23 C60 H60B 108.6 . .
H60A C60 H60B 107.6 . .
C1 N1 C2 112.5(4) . .
C1 N1 C29 123.4(4) . .
C2 N1 C29 123.1(4) . .
C1 N2 C5 121.4(4) . .
C1 N2 C3 111.2(4) . .
C5 N2 C3 125.6(4) . .
C4 N3 C2 110.9(4) . .
C4 N3 C30 121.7(4) . .
C2 N3 C30 125.1(4) . .
C4 N4 C6 123.7(4) . .
C4 N4 C3 109.7(4) . .
C6 N4 C3 125.1(4) . .
C7 N5 C5 123.3(4) . .
C7 N5 C8 112.0(4) . .
C5 N5 C8 124.6(4) . .
C7 N6 C11 124.3(4) . .
C7 N6 C9 111.6(4) . .
C11 N6 C9 124.0(4) . .
C10 N7 C8 111.8(4) . .
C10 N7 C6 123.8(4) . .
C8 N7 C6 124.0(4) . .
C10 N8 C12 123.3(4) . .
C10 N8 C9 112.5(4) . .
C12 N8 C9 123.9(4) . .
C13 N9 C11 123.5(4) . .
C13 N9 C14 111.8(4) . .
C11 N9 C14 124.4(4) . .
C13 N10 C17 124.0(4) . .
C13 N10 C15 111.2(4) . .
C17 N10 C15 122.9(4) . .
C16 N11 C12 122.8(4) . .
C16 N11 C14 112.9(4) . .
C12 N11 C14 123.3(4) . .
C16 N12 C15 112.4(4) . .
C16 N12 C18 123.7(5) . .
C15 N12 C18 123.4(4) . .
C19 N13 C17 124.9(4) . .
C19 N13 C20 110.9(5) . .
C17 N13 C20 123.8(4) . .
C19 N14 C23 124.2(4) . .
C19 N14 C21 112.5(5) . .
C23 N14 C21 123.3(5) . .
C22 N15 C18 122.4(5) . .
C22 N15 C20 112.1(5) . .
C18 N15 C20 123.9(4) . .
C22 N16 C24 121.5(4) . .
C22 N16 C21 112.8(5) . .
C24 N16 C21 124.4(5) . .
C25 N17 C26 112.7(4) . .
C25 N17 C23 120.5(4) . .
C26 N17 C23 126.5(4) . .
C25 N18 C29 120.5(4) . .
C25 N18 C27 112.6(4) . .
C29 N18 C27 126.5(4) . .
C28 N19 C26 112.6(4) . .
C28 N19 C24 123.3(4) . .
C26 N19 C24 123.9(4) . .
C28 N20 C30 123.6(4) . .
C28 N20 C27 113.5(4) . .
C30 N20 C27 123.0(4) . .
C31 N21 C32 113.3(4) . .
C31 N21 C59 122.5(5) . .
C32 N21 C59 124.0(4) . .
C31 N22 C35 122.5(5) . .
C31 N22 C33 113.0(5) . .
C35 N22 C33 124.2(4) . .
C34 N23 C60 122.5(4) . .
C34 N23 C32 111.8(4) . .
C60 N23 C32 124.6(4) . .
C34 N24 C33 111.8(4) . .
C34 N24 C36 123.3(4) . .
C33 N24 C36 124.1(4) . .
C37 N25 C35 121.9(4) . .
C37 N25 C38 112.1(4) . .
C35 N25 C38 125.0(4) . .
C37 N26 C39 111.6(5) . .
C37 N26 C41 122.3(5) . .
C39 N26 C41 125.6(4) . .
C40 N27 C36 123.9(4) . .
C40 N27 C38 111.8(5) . .
C36 N27 C38 123.6(4) . .
C40 N28 C39 112.4(4) . .
C40 N28 C42 122.2(4) . .
C39 N28 C42 124.2(4) . .
C43 N29 C41 123.7(4) . .
C43 N29 C44 111.8(4) . .
C41 N29 C44 124.3(4) . .
C43 N30 C45 112.1(5) . .
C43 N30 C47 122.5(4) . .
C45 N30 C47 125.1(5) . .
C46 N31 C44 111.4(5) . .
C46 N31 C42 123.6(5) . .
C44 N31 C42 124.6(5) . .
C46 N32 C45 111.9(5) . .
C46 N32 C48 121.9(5) . .
C45 N32 C48 125.1(5) . .
C49 N33 C47 121.8(5) . .
C49 N33 C50 111.7(5) . .
C47 N33 C50 125.1(5) . .
C49 N34 C53 124.1(4) . .
C49 N34 C51 111.1(5) . .
C53 N34 C51 124.8(5) . .
C52 N35 C50 112.1(5) . .
C52 N35 C48 122.2(5) . .
C50 N35 C48 125.4(5) . .
C52 N36 C54 122.8(5) . .
C52 N36 C51 111.1(5) . .
C54 N36 C51 125.0(5) . .
C55 N37 C53 123.3(5) . .
C55 N37 C56 111.0(5) . .
C53 N37 C56 125.6(5) . .
C55 N38 C59 121.6(4) . .
C55 N38 C57 111.6(4) . .
C59 N38 C57 125.2(5) . .
C58 N39 C56 112.2(5) . .
C58 N39 C54 123.7(4) . .
C56 N39 C54 123.9(5) . .
C58 N40 C60 124.6(5) . .
C58 N40 C57 111.8(5) . .
C60 N40 C57 123.5(4) . .
C1 O1 Sm1 133.6(3) . .
C7 O2 Sm1 132.2(3) . .
C13 O3 Sm1 133.7(3) . .
C19 O4 Sm1 132.3(3) . .
C25 O5 Sm1 136.8(3) . .
C4 O6 Sm2 155.5(3) . .
C10 O7 Sm2 153.7(3) . .
C31 O11 Sm3 130.4(3) . .
C37 O12 Sm3 136.2(3) . .
C43 O13 Sm3 132.4(3) . .
C49 O14 Sm3 133.6(3) . .
C55 O15 Sm3 136.4(3) . .
C34 O16 Sm2 155.7(4) . .
C40 O17 Sm2 155.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1W Sm1 2.521(3) 2_766
O2W Sm1 2.531(3) .
O3W Sm2 2.379(4) .
O4W Sm3 2.500(3) .
O5W Sm1 2.446(3) .
O6W Sm2 2.406(4) .
O7W Sm3 2.476(4) .
O8W Sm2 2.449(4) .
O9W Sm3 2.508(4) .
O10W Sm2 2.442(5) .
Cl1 Sm1 2.7266(14) .
Cl2 Sm3 2.7225(14) .
Sm1 O5 2.479(4) .
Sm1 O4 2.488(3) .
Sm1 O3 2.491(3) .
Sm1 O1 2.518(3) .
Sm1 O1W 2.521(3) 2_766
Sm1 O2 2.589(4) .
Sm2 O6 2.354(3) .
Sm2 O17 2.375(4) .
Sm2 O16 2.380(3) .
Sm2 O7 2.404(3) .
Sm3 O15 2.480(4) .
Sm3 O11 2.511(4) .
Sm3 O12 2.522(4) .
Sm3 O13 2.528(4) .
Sm3 O14 2.538(4) .
C1 O1 1.232(6) .
C1 N1 1.356(7) .
C1 N2 1.360(6) .
C2 N1 1.444(6) .
C2 N3 1.445(6) .
C2 C3 1.520(8) .
C2 H2 0.9900 .
C3 N2 1.449(6) .
C3 N4 1.460(6) .
C3 H3 0.9900 .
C4 O6 1.251(6) .
C4 N3 1.344(6) .
C4 N4 1.354(6) .
C5 N5 1.430(7) .
C5 N2 1.439(7) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C6 N7 1.445(6) .
C6 N4 1.445(7) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C7 O2 1.250(6) .
C7 N5 1.345(6) .
C7 N6 1.345(6) .
C8 N7 1.438(6) .
C8 N5 1.440(6) .
C8 C9 1.555(7) .
C8 H8 0.9900 .
C9 N6 1.455(6) .
C9 N8 1.466(6) .
C9 H9 0.9900 .
C10 O7 1.238(6) .
C10 N8 1.340(6) .
C10 N7 1.357(6) .
C11 N6 1.407(6) .
C11 N9 1.439(6) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C12 N8 1.441(6) .
C12 N11 1.444(6) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C13 O3 1.245(6) .
C13 N10 1.344(6) .
C13 N9 1.347(7) .
C14 N9 1.444(6) .
C14 N11 1.460(6) .
C14 C15 1.568(7) .
C14 H14 0.9900 .
C15 N12 1.438(7) .
C15 N10 1.469(6) .
C15 H15 0.9900 .
C16 O8 1.210(6) .
C16 N11 1.353(7) .
C16 N12 1.380(7) .
C17 N13 1.417(7) .
C17 N10 1.439(6) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C18 N15 1.447(7) .
C18 N12 1.458(7) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C19 O4 1.259(6) .
C19 N14 1.339(7) .
C19 N13 1.351(7) .
C20 N13 1.479(6) .
C20 N15 1.479(6) .
C20 C21 1.556(8) .
C20 H20 0.9900 .
C21 N14 1.456(6) .
C21 N16 1.457(6) .
C21 H21 0.9900 .
C22 O9 1.216(6) .
C22 N15 1.358(7) .
C22 N16 1.376(7) .
C23 N14 1.433(7) .
C23 N17 1.454(6) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C24 N16 1.444(7) .
C24 N19 1.456(7) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C25 O5 1.212(6) .
C25 N18 1.361(6) .
C25 N17 1.373(6) .
C26 N17 1.420(7) .
C26 N19 1.447(6) .
C26 C27 1.565(7) .
C26 H26 0.9900 .
C27 N20 1.445(6) .
C27 N18 1.451(6) .
C27 H27 0.9900 .
C28 O10 1.203(6) .
C28 N20 1.367(7) .
C28 N19 1.392(7) .
C29 N18 1.437(6) .
C29 N1 1.452(7) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C30 N20 1.432(6) .
C30 N3 1.463(7) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C31 O11 1.244(6) .
C31 N22 1.356(7) .
C31 N21 1.359(7) .
C32 N21 1.443(7) .
C32 N23 1.460(6) .
C32 C33 1.566(8) .
C32 H32 0.9900 .
C33 N24 1.445(6) .
C33 N22 1.460(7) .
C33 H33 0.9900 .
C34 O16 1.246(6) .
C34 N24 1.364(7) .
C34 N23 1.367(6) .
C35 N22 1.425(7) .
C35 N25 1.442(7) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C36 N27 1.437(7) .
C36 N24 1.450(6) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C37 O12 1.246(6) .
C37 N26 1.340(7) .
C37 N25 1.347(7) .
C38 N27 1.443(6) .
C38 N25 1.448(6) .
C38 C39 1.562(8) .
C38 H38 0.9900 .
C39 N26 1.438(7) .
C39 N28 1.455(6) .
C39 H39 0.9900 .
C40 O17 1.227(6) .
C40 N28 1.350(7) .
C40 N27 1.362(7) .
C41 N29 1.434(7) .
C41 N26 1.461(7) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C42 N31 1.444(7) .
C42 N28 1.463(7) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C43 O13 1.238(6) .
C43 N30 1.360(7) .
C43 N29 1.368(7) .
C44 N31 1.433(7) .
C44 N29 1.455(6) .
C44 C45 1.549(8) .
C44 H44 0.9900 .
C45 N32 1.427(7) .
C45 N30 1.433(6) .
C45 H45 0.9900 .
C46 O18 1.238(7) .
C46 N32 1.340(7) .
C46 N31 1.385(7) .
C47 N33 1.429(7) .
C47 N30 1.438(7) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C48 N35 1.444(7) .
C48 N32 1.448(7) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C49 O14 1.245(6) .
C49 N34 1.343(7) .
C49 N33 1.354(7) .
C50 N35 1.436(6) .
C50 N33 1.462(7) .
C50 C51 1.503(8) .
C50 H50 0.9900 .
C51 N36 1.460(7) .
C51 N34 1.468(6) .
C51 H51 0.9900 .
C52 O19 1.222(6) .
C52 N36 1.365(7) .
C52 N35 1.367(7) .
C53 N34 1.431(7) .
C53 N37 1.431(7) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C54 N39 1.438(7) .
C54 N36 1.452(7) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C55 O15 1.238(6) .
C55 N38 1.339(7) .
C55 N37 1.363(7) .
C56 N39 1.433(6) .
C56 N37 1.447(7) .
C56 C57 1.552(8) .
C56 H56 0.9900 .
C57 N38 1.443(7) .
C57 N40 1.454(6) .
C57 H57 0.9900 .
C58 O20 1.220(6) .
C58 N40 1.361(7) .
C58 N39 1.386(7) .
C59 N38 1.418(7) .
C59 N21 1.471(7) .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C60 N40 1.433(7) .
C60 N23 1.453(7) .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
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 0.394 1.328 0.500 1904 708 ' '
