#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/20/4112052.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_4112052
loop_
_publ_author_name
'Santanu Banerjee'
'Louise Huebner'
'Michael D. Romanelli'
'G. Ajith Kumar'
'Richard E. Riman'
'Thomas J. Emge'
'John G. Brennan'
_publ_section_title
;
 Oxoselenido Clusters of the Lanthanides: Rational Introduction of Oxo
 Ligands and Near-IR Emission from Nd(III)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15900
_journal_page_last               15906
_journal_paper_doi               10.1021/ja054261q
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C140.9 H169.81 O13.22 Se18 Sm8'
_chemical_formula_weight         4699.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.181(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.883(6)
_cell_length_b                   21.011(7)
_cell_length_c                   22.611(8)
_cell_measurement_reflns_used    9223
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.33
_cell_volume                     8305(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            73262
_diffrn_reflns_theta_full        26.55
_diffrn_reflns_theta_max         26.55
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.776
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.5405
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red_orange
_exptl_crystal_density_diffrn    1.879
_exptl_crystal_description       lathe
_exptl_crystal_F_000             4458
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         17154
_refine_ls_number_restraints     1035
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0437P)²+14.5695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                12387
_reflns_number_total             17154
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja054261qsi20050628_122635.cif
_cod_data_source_block           smsepho_lu_cap
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+14.5695P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0437P)^2^+14.5695P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8304(5)
_cod_original_formula_sum        'C140.90 H169.81 O13.22 Se18 Sm8'
_cod_database_code               4112052
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.22770(2) -0.052238(16) 0.419015(17) 0.05292(10) Uani 1 d . . .
Sm2 Sm 0.017248(19) 0.078163(15) 0.434057(14) 0.04315(8) Uani 1 d . . .
Sm3 Sm -0.010847(19) 0.147787(14) 0.582476(14) 0.04437(9) Uani 1 d . . .
Sm4 Sm 0.177082(19) 0.060383(15) 0.571549(15) 0.04694(9) Uani 1 d . . .
Se1 Se 0.09812(3) -0.04026(3) 0.48565(3) 0.04283(14) Uani 1 d . . .
Se2 Se 0.19047(4) 0.08581(3) 0.44365(3) 0.05223(16) Uani 1 d . . .
Se3 Se 0.31640(4) -0.00817(4) 0.53684(4) 0.06176(19) Uani 1 d . . .
Se4 Se 0.27704(6) 0.02357(4) 0.32766(4) 0.0811(3) Uani 1 d . . .
Se5 Se 0.17946(4) -0.18579(3) 0.43725(3) 0.05759(17) Uani 1 d . . .
Se6 Se 0.06508(4) -0.04860(3) 0.33961(3) 0.05413(17) Uani 1 d . . .
Se7 Se -0.00741(4) 0.21293(3) 0.46558(3) 0.05508(17) Uani 1 d . . .
Se8 Se -0.14675(4) 0.05513(3) 0.36696(3) 0.05587(17) Uani 1 d . . .
Se9 Se 0.13586(4) 0.13427(4) 0.67406(3) 0.06189(19) Uani 1 d . . .
O1 O 0.0677(2) 0.10423(18) 0.53090(17) 0.0433(9) Uani 1 d U . .
O2 O 0.3503(3) -0.1053(3) 0.4221(3) 0.0817(16) Uani 1 d U . .
O3 O 0.0225(3) 0.1272(2) 0.3346(2) 0.0615(12) Uani 1 d U . .
O4 O -0.0026(3) 0.2568(2) 0.6267(2) 0.0707(14) Uani 1 d U . .
O5 O 0.2932(3) 0.1182(2) 0.6192(3) 0.0767(15) Uani 1 d U . .
C1 C 0.2407(4) 0.1643(3) 0.4299(3) 0.0533(15) Uani 1 d U . .
C2 C 0.2011(5) 0.2201(4) 0.4247(4) 0.078(2) Uani 1 d U . .
H2 H 0.1502 0.2203 0.4280 0.094 Uiso 1 calc R . .
C3 C 0.2369(6) 0.2773(4) 0.4143(5) 0.094(3) Uani 1 d U . .
H3 H 0.2102 0.3156 0.4106 0.113 Uiso 1 calc R . .
C4 C 0.3124(7) 0.2756(5) 0.4096(5) 0.104(3) Uani 1 d U . .
H4 H 0.3364 0.3132 0.4021 0.125 Uiso 1 calc R . .
C5 C 0.3523(6) 0.2211(5) 0.4155(5) 0.095(3) Uani 1 d U . .
H5 H 0.4036 0.2215 0.4131 0.114 Uiso 1 calc R . .
C6 C 0.3172(5) 0.1633(4) 0.4255(4) 0.075(2) Uani 1 d U . .
H6 H 0.3445 0.1253 0.4290 0.090 Uiso 1 calc R . .
C7 C 0.3706(4) -0.0772(4) 0.5850(4) 0.0694(19) Uani 1 d U . .
C8 C 0.3371(6) -0.1358(5) 0.5867(5) 0.102(3) Uani 1 d U . .
H8 H 0.2862 -0.1420 0.5675 0.123 Uiso 1 calc R . .
C9 C 0.3794(8) -0.1857(6) 0.6173(6) 0.135(4) Uani 1 d U . .
H9 H 0.3570 -0.2254 0.6192 0.162 Uiso 1 calc R . .
C10 C 0.4533(8) -0.1762(6) 0.6441(6) 0.130(4) Uani 1 d U . .
H10 H 0.4820 -0.2100 0.6635 0.156 Uiso 1 calc R . .
C11 C 0.4868(7) -0.1183(6) 0.6434(5) 0.119(3) Uani 1 d U . .
H11 H 0.5376 -0.1118 0.6624 0.142 Uiso 1 calc R . .
C12 C 0.4436(5) -0.0699(5) 0.6139(5) 0.096(3) Uani 1 d U . .
H12 H 0.4659 -0.0299 0.6138 0.115 Uiso 1 calc R . .
C13 C 0.3246(5) -0.0296(4) 0.2787(4) 0.072(2) Uani 1 d U . .
C14 C 0.3790(6) -0.0041(5) 0.2509(4) 0.099(3) Uani 1 d U . .
H14 H 0.3918 0.0387 0.2564 0.119 Uiso 1 calc R . .
C15 C 0.4156(7) -0.0420(6) 0.2141(6) 0.125(4) Uani 1 d U . .
H15 H 0.4517 -0.0242 0.1948 0.150 Uiso 1 calc R . .
C16 C 0.3979(7) -0.1043(7) 0.2072(6) 0.126(4) Uani 1 d U . .
H16 H 0.4228 -0.1294 0.1834 0.151 Uiso 1 calc R . .
C17 C 0.3463(7) -0.1304(6) 0.2331(5) 0.119(3) Uani 1 d U . .
H17 H 0.3347 -0.1734 0.2275 0.143 Uiso 1 calc R . .
C18 C 0.3085(6) -0.0932(5) 0.2694(5) 0.096(3) Uani 1 d U . .
H18 H 0.2719 -0.1120 0.2874 0.115 Uiso 1 calc R . .
C19 C 0.1906(4) -0.2332(3) 0.3660(4) 0.0677(19) Uani 1 d U . .
C20 C 0.2212(6) -0.2926(4) 0.3713(5) 0.102(3) Uani 1 d U . .
H20 H 0.2380 -0.3102 0.4095 0.123 Uiso 1 calc R . .
C21 C 0.2281(7) -0.3279(6) 0.3197(6) 0.128(4) Uani 1 d U . .
H21 H 0.2463 -0.3695 0.3236 0.154 Uiso 1 calc R . .
C22 C 0.2083(7) -0.3011(6) 0.2656(6) 0.122(4) Uani 1 d U . .
H22 H 0.2152 -0.3235 0.2317 0.147 Uiso 1 calc R . .
C23 C 0.1785(6) -0.2422(6) 0.2587(5) 0.109(3) Uani 1 d U . .
H23 H 0.1638 -0.2244 0.2203 0.131 Uiso 1 calc R . .
C24 C 0.1698(5) -0.2075(4) 0.3103(4) 0.082(2) Uani 1 d U . .
H24 H 0.1497 -0.1665 0.3058 0.099 Uiso 1 calc R . .
C25 C 0.0567(5) -0.0688(4) 0.2554(3) 0.071(2) Uani 1 d U . .
C26 C 0.1062(6) -0.0419(5) 0.2240(4) 0.096(3) Uani 1 d U . .
H26 H 0.1438 -0.0138 0.2431 0.115 Uiso 1 calc R . .
C27 C 0.0997(8) -0.0572(6) 0.1623(5) 0.122(3) Uani 1 d U . .
H27 H 0.1332 -0.0389 0.1407 0.146 Uiso 1 calc R . .
C28 C 0.0454(8) -0.0981(6) 0.1343(5) 0.116(3) Uani 1 d U . .
H28 H 0.0421 -0.1080 0.0937 0.139 Uiso 1 calc R . .
C29 C -0.0048(7) -0.1250(6) 0.1649(5) 0.116(3) Uani 1 d U . .
H29 H -0.0416 -0.1537 0.1456 0.139 Uiso 1 calc R . .
C30 C -0.0002(6) -0.1090(5) 0.2255(4) 0.094(3) Uani 1 d U . .
H30 H -0.0358 -0.1255 0.2461 0.113 Uiso 1 calc R . .
C31 C -0.0837(5) 0.2681(4) 0.4207(4) 0.070(2) Uani 1 d U . .
C32 C -0.1575(6) 0.2508(5) 0.4045(5) 0.102(3) Uani 1 d U . .
H32 H -0.1731 0.2114 0.4163 0.123 Uiso 1 calc R . .
C33 C -0.2117(8) 0.2926(7) 0.3694(6) 0.139(4) Uani 1 d U . .
H33 H -0.2629 0.2809 0.3589 0.167 Uiso 1 calc R . .
C34 C -0.1891(9) 0.3489(7) 0.3513(6) 0.141(4) Uani 1 d U . .
H34 H -0.2250 0.3762 0.3287 0.169 Uiso 1 calc R . .
C35 C -0.1166(8) 0.3661(6) 0.3654(6) 0.137(4) Uani 1 d U . .
H35 H -0.1013 0.4048 0.3517 0.164 Uiso 1 calc R . .
C36 C -0.0613(7) 0.3252(4) 0.4016(5) 0.110(3) Uani 1 d U . .
H36 H -0.0103 0.3376 0.4122 0.132 Uiso 1 calc R . .
C37 C -0.1788(5) 0.0371(3) 0.2825(3) 0.070(2) Uani 1 d U . .
C38 C -0.2563(6) 0.0418(4) 0.2576(4) 0.093(3) Uani 1 d U . .
H38 H -0.2899 0.0558 0.2811 0.112 Uiso 1 calc R . .
C39 C -0.2833(8) 0.0257(5) 0.1981(6) 0.123(4) Uani 1 d U . .
H39 H -0.3354 0.0265 0.1813 0.147 Uiso 1 calc R . .
C40 C -0.2322(9) 0.0087(5) 0.1643(5) 0.125(4) Uani 1 d U . .
H40 H -0.2507 -0.0005 0.1236 0.150 Uiso 1 calc R . .
C41 C -0.1563(8) 0.0042(5) 0.1863(5) 0.114(3) Uani 1 d U . .
H41 H -0.1233 -0.0084 0.1618 0.136 Uiso 1 calc R . .
C42 C -0.1288(6) 0.0191(4) 0.2474(4) 0.089(2) Uani 1 d U . .
H42 H -0.0766 0.0167 0.2641 0.106 Uiso 1 calc R . .
C43 C 0.1815(4) 0.2131(4) 0.6546(4) 0.074(2) Uani 1 d U . .
C44 C 0.2245(6) 0.2486(5) 0.7011(5) 0.109(3) Uani 1 d U . .
H44 H 0.2314 0.2351 0.7411 0.131 Uiso 1 calc R . .
C45 C 0.2587(6) 0.3077(5) 0.6857(6) 0.123(4) Uani 1 d U . .
H45 H 0.2887 0.3324 0.7158 0.148 Uiso 1 calc R . .
C46 C 0.2465(8) 0.3258(6) 0.6278(8) 0.141(4) Uani 1 d U . .
H46 H 0.2681 0.3636 0.6181 0.169 Uiso 1 calc R . .
C47 C 0.2049(7) 0.2921(5) 0.5842(6) 0.115(3) Uani 1 d U . .
H47 H 0.1968 0.3069 0.5446 0.138 Uiso 1 calc R . .
C48 C 0.1732(5) 0.2354(4) 0.5960(5) 0.089(2) Uani 1 d U . .
H48 H 0.1457 0.2116 0.5641 0.106 Uiso 1 calc R . .
C49 C 0.3747(6) -0.1704(5) 0.4294(6) 0.111(3) Uani 1 d U . .
H49A H 0.3707 -0.1910 0.3904 0.133 Uiso 1 calc R . .
H49B H 0.3441 -0.1939 0.4526 0.133 Uiso 1 calc R . .
C50 C 0.4568(7) -0.1669(6) 0.4628(7) 0.140(4) Uani 1 d U . .
H50A H 0.4615 -0.1819 0.5041 0.168 Uiso 1 calc R . .
H50B H 0.4885 -0.1935 0.4431 0.168 Uiso 1 calc R . .
C51 C 0.4807(7) -0.1020(7) 0.4628(7) 0.140(4) Uani 1 d U . .
H51A H 0.5273 -0.0986 0.4474 0.168 Uiso 1 calc R . .
H51B H 0.4904 -0.0847 0.5035 0.168 Uiso 1 calc R . .
C52 C 0.4190(5) -0.0676(5) 0.4240(5) 0.099(3) Uani 1 d U . .
H52A H 0.4290 -0.0629 0.3837 0.119 Uiso 1 calc R . .
H52B H 0.4133 -0.0256 0.4403 0.119 Uiso 1 calc R . .
C53 C -0.0313(5) 0.1745(4) 0.3056(4) 0.084(2) Uani 1 d U . .
H53A H -0.0756 0.1545 0.2804 0.100 Uiso 1 calc R . .
H53B H -0.0483 0.2008 0.3355 0.100 Uiso 1 calc R . .
C54 C 0.0071(7) 0.2102(6) 0.2715(7) 0.151(4) Uani 1 d U . .
H54A H 0.0184 0.2517 0.2900 0.181 Uiso 1 calc R . .
H54B H -0.0248 0.2164 0.2315 0.181 Uiso 1 calc R . .
C55 C 0.0794(7) 0.1787(6) 0.2658(6) 0.139(4) Uani 1 d U . .
H55A H 0.0809 0.1717 0.2236 0.166 Uiso 1 calc R . .
H55B H 0.1234 0.2040 0.2846 0.166 Uiso 1 calc R . .
C56 C 0.0777(5) 0.1188(4) 0.2972(4) 0.084(2) Uani 1 d U . .
H56A H 0.0625 0.0844 0.2686 0.100 Uiso 1 calc R . .
H56B H 0.1277 0.1091 0.3218 0.100 Uiso 1 calc R . .
C57 C -0.0198(6) 0.3139(4) 0.5917(4) 0.097(3) Uani 1 d U . .
H57A H -0.0734 0.3150 0.5717 0.116 Uiso 1 calc R . .
H57B H 0.0110 0.3165 0.5612 0.116 Uiso 1 calc R . .
C58 C -0.0013(9) 0.3673(5) 0.6355(6) 0.145(4) Uani 1 d U . .
H58A H 0.0350 0.3958 0.6228 0.174 Uiso 1 calc R . .
H58B H -0.0474 0.3912 0.6365 0.174 Uiso 1 calc R . .
C59 C 0.0290(9) 0.3438(5) 0.6915(6) 0.140(4) Uani 1 d U . .
H59A H 0.0044 0.3634 0.7213 0.168 Uiso 1 calc R . .
H59B H 0.0833 0.3530 0.7024 0.168 Uiso 1 calc R . .
C60 C 0.0163(5) 0.2746(4) 0.6899(4) 0.083(2) Uani 1 d U . .
H60A H 0.0620 0.2526 0.7106 0.100 Uiso 1 calc R . .
H60B H -0.0254 0.2639 0.7095 0.100 Uiso 1 calc R . .
C61 C 0.3414(5) 0.1602(5) 0.5922(5) 0.101(3) Uani 1 d U . .
H61A H 0.3119 0.1954 0.5715 0.121 Uiso 1 calc R . .
H61B H 0.3647 0.1372 0.5635 0.121 Uiso 1 calc R . .
C62 C 0.3996(8) 0.1829(7) 0.6431(6) 0.151(4) Uani 1 d U . .
H62A H 0.4483 0.1883 0.6314 0.181 Uiso 1 calc R . .
H62B H 0.3845 0.2233 0.6578 0.181 Uiso 1 calc R . .
C63 C 0.4049(8) 0.1342(7) 0.6892(7) 0.161(5) Uani 1 d U . .
H63A H 0.4105 0.1538 0.7287 0.193 Uiso 1 calc R . .
H63B H 0.4494 0.1077 0.6894 0.193 Uiso 1 calc R . .
C64 C 0.3361(6) 0.0957(5) 0.6763(5) 0.108(3) Uani 1 d U . .
H64A H 0.3488 0.0510 0.6737 0.129 Uiso 1 calc R . .
H64B H 0.3070 0.1009 0.7076 0.129 Uiso 1 calc R . .
O6A O -0.0521(11) 0.1427(11) 0.0928(10) 0.150 Uiso 0.403(4) d PDU A 1
C65A C 0.0214(14) 0.1742(12) 0.0994(14) 0.150 Uiso 0.403(4) d PDU A 1
H65A H 0.0482 0.1735 0.1415 0.180 Uiso 0.403(4) calc PR A 1
H65B H 0.0142 0.2182 0.0866 0.180 Uiso 0.403(4) calc PR A 1
C66A C 0.0662(11) 0.1402(14) 0.0617(14) 0.150 Uiso 0.403(4) d PDU A 1
H66A H 0.1183 0.1335 0.0837 0.180 Uiso 0.403(4) calc PR A 1
H66B H 0.0673 0.1640 0.0251 0.180 Uiso 0.403(4) calc PR A 1
C67A C 0.0263(15) 0.0789(11) 0.0470(14) 0.150 Uiso 0.403(4) d PDU A 1
H67A H 0.0336 0.0628 0.0084 0.180 Uiso 0.403(4) calc PR A 1
H67B H 0.0448 0.0475 0.0781 0.180 Uiso 0.403(4) calc PR A 1
C68A C -0.0549(12) 0.0941(13) 0.0444(13) 0.150 Uiso 0.403(4) d PDU A 1
H68A H -0.0828 0.0566 0.0524 0.180 Uiso 0.403(4) calc PR A 1
H68B H -0.0789 0.1111 0.0051 0.180 Uiso 0.403(4) calc PR A 1
O6B O -0.0675(11) 0.1644(9) 0.0372(10) 0.150 Uiso 0.403(4) d PDU A 2
C65B C 0.0142(12) 0.1526(13) 0.0406(12) 0.150 Uiso 0.403(4) d PDU A 2
H65C H 0.0428 0.1922 0.0456 0.180 Uiso 0.403(4) calc PR A 2
H65D H 0.0222 0.1313 0.0044 0.180 Uiso 0.403(4) calc PR A 2
C66B C 0.0375(11) 0.1113(15) 0.0945(13) 0.150 Uiso 0.403(4) d PDU A 2
H66C H 0.0780 0.0825 0.0892 0.180 Uiso 0.403(4) calc PR A 2
H66D H 0.0557 0.1368 0.1304 0.180 Uiso 0.403(4) calc PR A 2
C67B C -0.0309(15) 0.0758(13) 0.0998(13) 0.150 Uiso 0.403(4) d PDU A 2
H67C H -0.0372 0.0764 0.1414 0.180 Uiso 0.403(4) calc PR A 2
H67D H -0.0265 0.0319 0.0878 0.180 Uiso 0.403(4) calc PR A 2
C68B C -0.0969(10) 0.1063(13) 0.0601(14) 0.150 Uiso 0.403(4) d PDU A 2
H68C H -0.1190 0.0782 0.0269 0.180 Uiso 0.403(4) calc PR A 2
H68D H -0.1359 0.1166 0.0826 0.180 Uiso 0.403(4) calc PR A 2
O7A O -0.2902(11) 0.0441(7) -0.0294(9) 0.150 Uiso 0.468(7) d PDU B 1
C69A C -0.2407(13) 0.0089(10) -0.0623(11) 0.150 Uiso 0.468(7) d PDU B 1
H69A H -0.1942 0.0324 -0.0628 0.180 Uiso 0.468(7) calc PR B 1
H69B H -0.2671 0.0004 -0.1036 0.180 Uiso 0.468(7) calc PR B 1
C70A C -0.2236(12) -0.0512(9) -0.0274(12) 0.150 Uiso 0.468(7) d PDU B 1
H70A H -0.2093 -0.0848 -0.0523 0.180 Uiso 0.468(7) calc PR B 1
H70B H -0.1826 -0.0452 0.0078 0.180 Uiso 0.468(7) calc PR B 1
C71A C -0.2959(14) -0.0661(8) -0.0097(13) 0.150 Uiso 0.468(7) d PDU B 1
H71A H -0.2862 -0.0866 0.0296 0.180 Uiso 0.468(7) calc PR B 1
H71B H -0.3265 -0.0944 -0.0390 0.180 Uiso 0.468(7) calc PR B 1
C72A C -0.3364(12) -0.0053(10) -0.0073(13) 0.150 Uiso 0.468(7) d PDU B 1
H72A H -0.3410 0.0039 0.0338 0.180 Uiso 0.468(7) calc PR B 1
H72B H -0.3873 -0.0072 -0.0329 0.180 Uiso 0.468(7) calc PR B 1
O7B O -0.3685(14) 0.0644(10) -0.0320(12) 0.150 Uiso 0.339(7) d PDU C 2
C69B C -0.3579(19) 0.0016(13) -0.0581(15) 0.150 Uiso 0.339(7) d PDU C 2
H69C H -0.3824 0.0003 -0.1006 0.180 Uiso 0.339(7) calc PR C 2
H69D H -0.3040 -0.0079 -0.0538 0.180 Uiso 0.339(7) calc PR C 2
C70B C -0.394(2) -0.0440(9) -0.0234(17) 0.150 Uiso 0.339(7) d PDU C 2
H70C H -0.3569 -0.0607 0.0106 0.180 Uiso 0.339(7) calc PR C 2
H70D H -0.4161 -0.0793 -0.0489 0.180 Uiso 0.339(7) calc PR C 2
C71B C -0.4544(17) -0.0082(14) -0.0022(17) 0.150 Uiso 0.339(7) d PDU C 2
H71C H -0.5035 -0.0144 -0.0295 0.180 Uiso 0.339(7) calc PR C 2
H71D H -0.4582 -0.0223 0.0379 0.180 Uiso 0.339(7) calc PR C 2
C72B C -0.4319(19) 0.0583(12) -0.0010(17) 0.150 Uiso 0.339(7) d PDU C 2
H72C H -0.4163 0.0728 0.0405 0.180 Uiso 0.339(7) calc PR C 2
H72D H -0.4748 0.0842 -0.0211 0.180 Uiso 0.339(7) calc PR C 2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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
O2 Sm1 Se4 82.20(14) . .
O2 Sm1 Se3 79.01(14) . .
Se4 Sm1 Se3 106.60(4) . .
O2 Sm1 Se5 81.47(13) . .
Se4 Sm1 Se5 139.15(3) . .
Se3 Sm1 Se5 106.62(3) . .
O2 Sm1 Se1 142.99(15) . .
Se4 Sm1 Se1 133.68(3) . .
Se3 Sm1 Se1 81.17(3) . .
Se5 Sm1 Se1 74.70(2) . .
O2 Sm1 Se2 130.98(13) . .
Se4 Sm1 Se2 73.62(3) . .
Se3 Sm1 Se2 68.48(2) . .
Se5 Sm1 Se2 141.82(3) . .
Se1 Sm1 Se2 67.120(18) . .
O2 Sm1 Se6 139.29(14) . .
Se4 Sm1 Se6 87.87(3) . .
Se3 Sm1 Se6 141.36(2) . .
Se5 Sm1 Se6 80.75(2) . .
Se1 Sm1 Se6 63.93(3) . .
Se2 Sm1 Se6 82.37(2) . .
O1 Sm2 O3 133.84(16) . .
O1 Sm2 Se7 65.47(10) . .
O3 Sm2 Se7 81.86(11) . .
O1 Sm2 Se1 76.20(10) . .
O3 Sm2 Se1 126.09(10) . .
Se7 Sm2 Se1 141.52(3) . .
O1 Sm2 Se8 132.02(10) . .
O3 Sm2 Se8 80.31(12) . .
Se7 Sm2 Se8 95.44(2) . .
Se1 Sm2 Se8 113.48(2) . .
O1 Sm2 Se2 74.16(10) . .
O3 Sm2 Se2 79.18(11) . .
Se7 Sm2 Se2 97.58(2) . .
Se1 Sm2 Se2 67.49(2) . .
Se8 Sm2 Se2 153.82(2) . .
O1 Sm2 Se1 71.05(10) . 3_556
O3 Sm2 Se1 141.65(11) . 3_556
Se7 Sm2 Se1 87.36(2) . 3_556
Se1 Sm2 Se1 83.43(2) . 3_556
Se8 Sm2 Se1 64.16(3) . 3_556
Se2 Sm2 Se1 138.93(2) . 3_556
O1 Sm2 Sm4 31.19(10) . .
O3 Sm2 Sm4 128.18(12) . .
Se7 Sm2 Sm4 91.240(19) . .
Se1 Sm2 Sm4 51.363(16) . .
Se8 Sm2 Sm4 151.439(18) . .
Se2 Sm2 Sm4 50.78(2) . .
Se1 Sm2 Sm4 88.53(3) 3_556 .
O1 Sm2 Sm3 31.37(10) . .
O3 Sm2 Sm3 132.55(11) . .
Se7 Sm2 Sm3 50.694(15) . .
Se1 Sm2 Sm3 96.86(2) . .
Se8 Sm2 Sm3 102.06(2) . .
Se2 Sm2 Sm3 103.772(18) . .
Se1 Sm2 Sm3 49.978(18) 3_556 .
Sm4 Sm2 Sm3 61.80(2) . .
O1 Sm3 O4 127.12(16) . .
O1 Sm3 Se1 74.62(11) . 3_556
O4 Sm3 Se1 152.10(13) . 3_556
O1 Sm3 Se7 65.67(10) . .
O4 Sm3 Se7 85.59(13) . .
Se1 Sm3 Se7 89.79(3) 3_556 .
O1 Sm3 Se9 76.32(11) . .
O4 Sm3 Se9 80.84(13) . .
Se1 Sm3 Se9 124.90(3) 3_556 .
Se7 Sm3 Se9 118.47(3) . .
O1 Sm3 Se6 109.95(10) . 3_556
O4 Sm3 Se6 113.57(12) . 3_556
Se1 Sm3 Se6 65.22(3) 3_556 3_556
Se7 Sm3 Se6 154.37(2) . 3_556
Se9 Sm3 Se6 82.73(3) . 3_556
O1 Sm3 Se5 138.53(10) . 3_556
O4 Sm3 Se5 77.97(12) . 3_556
Se1 Sm3 Se5 74.35(2) 3_556 3_556
Se7 Sm3 Se5 87.43(2) . 3_556
Se9 Sm3 Se5 144.95(3) . 3_556
Se6 Sm3 Se5 80.62(3) 3_556 3_556
O1 Sm3 Sm2 32.13(10) . .
O4 Sm3 Sm2 134.62(12) . .
Se1 Sm3 Sm2 53.355(17) 3_556 .
Se7 Sm3 Sm2 50.39(2) . .
Se9 Sm3 Sm2 108.38(3) . .
Se6 Sm3 Sm2 111.67(3) 3_556 .
Se5 Sm3 Sm2 106.400(19) 3_556 .
O1 Sm3 Sm4 27.58(10) . .
O4 Sm3 Sm4 118.80(12) . .
Se1 Sm3 Sm4 88.54(3) 3_556 .
Se7 Sm3 Sm4 88.897(19) . .
Se9 Sm3 Sm4 49.84(2) . .
Se6 Sm3 Sm4 95.72(2) 3_556 .
Se5 Sm3 Sm4 162.499(18) 3_556 .
Sm2 Sm3 Sm4 58.865(10) . .
O1 Sm4 O5 125.25(17) . .
O1 Sm4 Se8 108.24(10) . 3_556
O5 Sm4 Se8 115.48(15) . 3_556
O1 Sm4 Se2 76.44(10) . .
O5 Sm4 Se2 95.92(14) . .
Se8 Sm4 Se2 132.16(2) 3_556 .
O1 Sm4 Se9 76.29(10) . .
O5 Sm4 Se9 74.22(13) . .
Se8 Sm4 Se9 87.80(3) 3_556 .
Se2 Sm4 Se9 137.17(3) . .
O1 Sm4 Se1 76.60(10) . .
O5 Sm4 Se1 150.42(12) . .
Se8 Sm4 Se1 67.21(3) 3_556 .
Se2 Sm4 Se1 68.00(3) . .
Se9 Sm4 Se1 134.52(3) . .
O1 Sm4 Se3 141.44(10) . .
O5 Sm4 Se3 72.05(12) . .
Se8 Sm4 Se3 88.53(3) 3_556 .
Se2 Sm4 Se3 66.99(2) . .
Se9 Sm4 Se3 140.46(2) . .
Se1 Sm4 Se3 78.71(3) . .
O1 Sm4 Sm2 32.31(10) . .
O5 Sm4 Sm2 137.56(15) . .
Se8 Sm4 Sm2 106.96(2) 3_556 .
Se2 Sm4 Sm2 52.30(2) . .
Se9 Sm4 Sm2 108.52(3) . .
Se1 Sm4 Sm2 50.78(2) . .
Se3 Sm4 Sm2 110.19(3) . .
O1 Sm4 Sm3 27.89(10) . .
O5 Sm4 Sm3 113.71(12) . .
Se8 Sm4 Sm3 96.50(2) 3_556 .
Se2 Sm4 Sm3 102.904(18) . .
Se9 Sm4 Sm3 49.513(17) . .
Se1 Sm4 Sm3 94.52(2) . .
Se3 Sm4 Sm3 169.323(19) . .
Sm2 Sm4 Sm3 59.339(19) . .
Sm3 Se1 Sm2 105.76(3) 3_556 .
Sm3 Se1 Sm4 170.85(2) 3_556 .
Sm2 Se1 Sm4 77.86(3) . .
Sm3 Se1 Sm1 92.98(3) 3_556 .
Sm2 Se1 Sm1 103.47(2) . .
Sm4 Se1 Sm1 94.32(3) . .
Sm3 Se1 Sm2 76.67(2) 3_556 3_556
Sm2 Se1 Sm2 96.57(2) . 3_556
Sm4 Se1 Sm2 94.67(3) . 3_556
Sm1 Se1 Sm2 159.36(2) . 3_556
C1 Se2 Sm4 116.2(2) . .
C1 Se2 Sm1 130.8(2) . .
Sm4 Se2 Sm1 94.10(2) . .
C1 Se2 Sm2 122.0(2) . .
Sm4 Se2 Sm2 76.922(18) . .
Sm1 Se2 Sm2 101.16(2) . .
C7 Se3 Sm1 112.4(2) . .
C7 Se3 Sm4 122.3(2) . .
Sm1 Se3 Sm4 93.81(3) . .
C13 Se4 Sm1 109.6(2) . .
C19 Se5 Sm1 106.5(2) . .
C19 Se5 Sm3 106.5(2) . 3_556
Sm1 Se5 Sm3 92.24(2) . 3_556
C25 Se6 Sm3 117.2(3) . 3_556
C25 Se6 Sm1 116.0(3) . .
Sm3 Se6 Sm1 91.31(3) 3_556 .
C31 Se7 Sm2 125.1(3) . .
C31 Se7 Sm3 127.0(2) . .
Sm2 Se7 Sm3 78.92(2) . .
C37 Se8 Sm4 105.4(2) . 3_556
C37 Se8 Sm2 125.7(3) . .
Sm4 Se8 Sm2 98.73(2) 3_556 .
C43 Se9 Sm3 96.4(3) . .
C43 Se9 Sm4 94.7(2) . .
Sm3 Se9 Sm4 80.64(3) . .
Sm4 O1 Sm3 124.53(18) . .
Sm4 O1 Sm2 116.50(17) . .
Sm3 O1 Sm2 116.50(17) . .
C49 O2 C52 106.4(7) . .
C49 O2 Sm1 133.3(5) . .
C52 O2 Sm1 119.9(5) . .
C56 O3 C53 107.0(5) . .
C56 O3 Sm2 129.8(4) . .
C53 O3 Sm2 123.2(4) . .
C57 O4 C60 107.8(6) . .
C57 O4 Sm3 124.1(5) . .
C60 O4 Sm3 128.0(5) . .
C64 O5 C61 109.1(7) . .
C64 O5 Sm4 118.3(5) . .
C61 O5 Sm4 129.6(5) . .
C2 C1 C6 120.5(7) . .
C2 C1 Se2 119.8(5) . .
C6 C1 Se2 119.7(6) . .
C1 C2 C3 120.2(8) . .
C4 C3 C2 118.7(9) . .
C5 C4 C3 121.5(9) . .
C4 C5 C6 120.6(9) . .
C1 C6 C5 118.4(8) . .
C12 C7 C8 118.3(9) . .
C12 C7 Se3 120.5(7) . .
C8 C7 Se3 121.0(6) . .
C7 C8 C9 119.7(10) . .
C10 C9 C8 119.4(12) . .
C9 C10 C11 121.4(12) . .
C10 C11 C12 117.9(11) . .
C7 C12 C11 123.2(11) . .
C14 C13 C18 117.1(8) . .
C14 C13 Se4 119.0(7) . .
C18 C13 Se4 123.9(6) . .
C13 C14 C15 120.8(10) . .
C16 C15 C14 119.3(11) . .
C17 C16 C15 121.6(11) . .
C16 C17 C18 119.9(12) . .
C13 C18 C17 121.3(10) . .
C24 C19 C20 118.5(8) . .
C24 C19 Se5 120.8(6) . .
C20 C19 Se5 120.7(7) . .
C19 C20 C21 121.0(10) . .
C22 C21 C20 119.2(11) . .
C21 C22 C23 121.4(11) . .
C22 C23 C24 119.4(11) . .
C19 C24 C23 120.5(9) . .
C26 C25 C30 119.3(8) . .
C26 C25 Se6 119.9(7) . .
C30 C25 Se6 120.8(6) . .
C25 C26 C27 119.4(11) . .
C28 C27 C26 120.6(11) . .
C27 C28 C29 120.7(11) . .
C28 C29 C30 119.2(12) . .
C25 C30 C29 120.7(10) . .
C32 C31 C36 119.3(9) . .
C32 C31 Se7 122.1(7) . .
C36 C31 Se7 118.5(8) . .
C31 C32 C33 120.1(11) . .
C34 C33 C32 120.1(13) . .
C35 C34 C33 120.8(12) . .
C34 C35 C36 119.9(12) . .
C31 C36 C35 119.8(11) . .
C42 C37 C38 120.2(8) . .
C42 C37 Se8 122.7(7) . .
C38 C37 Se8 117.1(7) . .
C39 C38 C37 119.7(11) . .
C40 C39 C38 118.6(12) . .
C41 C40 C39 123.8(12) . .
C40 C41 C42 117.7(12) . .
C37 C42 C41 119.8(11) . .
C44 C43 C48 118.4(9) . .
C44 C43 Se9 118.7(8) . .
C48 C43 Se9 122.8(6) . .
C43 C44 C45 118.1(11) . .
C46 C45 C44 119.0(11) . .
C47 C46 C45 122.2(14) . .
C46 C47 C48 121.1(13) . .
C47 C48 C43 121.1(10) . .
O2 C49 C50 104.6(9) . .
C51 C50 C49 107.9(10) . .
C50 C51 C52 106.6(11) . .
C51 C52 O2 106.1(9) . .
C54 C53 O3 105.7(8) . .
C53 C54 C55 110.9(9) . .
C56 C55 C54 103.7(9) . .
O3 C56 C55 105.6(7) . .
O4 C57 C58 105.8(8) . .
C59 C58 C57 109.6(10) . .
C58 C59 C60 107.8(10) . .
O4 C60 C59 106.4(8) . .
O5 C61 C62 104.7(9) . .
C63 C62 C61 105.3(11) . .
C62 C63 C64 109.0(11) . .
O5 C64 C63 105.4(10) . .
C65A O6A C68A 106.1(6) . .
O6A C65A C66A 108.1(6) . .
C65A C66A C67A 104.9(7) . .
C68A C67A C66A 104.2(8) . .
C67A C68A O6A 103.8(8) . .
C68B O6B C65B 105.6(8) . .
O6B C65B C66B 104.3(8) . .
C67B C66B C65B 105.8(7) . .
C66B C67B C68B 107.8(6) . .
O6B C68B C67B 106.1(6) . .
C69A O7A C72A 104.9(7) . .
O7A C69A C70A 103.7(8) . .
C71A C70A C69A 103.3(8) . .
C70A C71A C72A 107.1(6) . .
C71A C72A O7A 106.3(5) . .
C72B O7B C69B 107.0(6) . .
C70B C69B O7B 105.3(8) . .
C69B C70B C71B 105.9(8) . .
C72B C71B C70B 106.2(7) . .
C71B C72B O7B 108.3(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sm1 O2 2.447(5) .
Sm1 Se4 2.8897(11) .
Sm1 Se3 2.9475(11) .
Sm1 Se5 2.9897(12) .
Sm1 Se1 3.0293(10) .
Sm1 Se2 3.0532(12) .
Sm1 Se6 3.0795(12) .
Sm2 O1 2.253(4) .
Sm2 O3 2.492(4) .
Sm2 Se7 2.9753(11) .
Sm2 Se1 2.9886(10) .
Sm2 Se8 3.0430(12) .
Sm2 Se2 3.0635(13) .
Sm2 Se1 3.1253(10) 3_556
Sm2 Sm4 3.7715(10) .
Sm2 Sm3 3.7902(11) .
Sm3 O1 2.205(4) .
Sm3 O4 2.490(5) .
Sm3 Se1 2.9829(9) 3_556
Sm3 Se7 2.9885(11) .
Sm3 Se9 2.9931(11) .
Sm3 Se6 3.0181(10) 3_556
Sm3 Se5 3.0596(12) 3_556
Sm3 Sm4 3.8831(11) .
Sm4 O1 2.182(4) .
Sm4 O5 2.451(5) .
Sm4 Se8 2.9046(10) 3_556
Sm4 Se2 2.9997(12) .
Sm4 Se9 3.0078(10) .
Sm4 Se1 3.0134(9) .
Sm4 Se3 3.1181(11) .
Se1 Sm3 2.9830(9) 3_556
Se1 Sm2 3.1253(10) 3_556
Se2 C1 1.934(6) .
Se3 C7 1.944(8) .
Se4 C13 1.897(8) .
Se5 C19 1.940(8) .
Se5 Sm3 3.0597(12) 3_556
Se6 C25 1.926(7) .
Se6 Sm3 3.0179(10) 3_556
Se7 C31 1.911(8) .
Se8 C37 1.911(8) .
Se8 Sm4 2.9046(10) 3_556
Se9 C43 1.938(9) .
O2 C49 1.436(11) .
O2 C52 1.454(10) .
O3 C56 1.441(8) .
O3 C53 1.442(8) .
O4 C57 1.434(10) .
O4 C60 1.449(9) .
O5 C64 1.434(11) .
O5 C61 1.454(10) .
C1 C2 1.361(10) .
C1 C6 1.393(10) .
C2 C3 1.406(11) .
C3 C4 1.377(13) .
C4 C5 1.341(14) .
C5 C6 1.407(11) .
C7 C12 1.340(11) .
C7 C8 1.375(12) .
C8 C9 1.390(14) .
C9 C10 1.347(16) .
C10 C11 1.358(16) .
C11 C12 1.362(14) .
C13 C14 1.373(11) .
C13 C18 1.374(12) .
C14 C15 1.409(13) .
C15 C16 1.348(16) .
C16 C17 1.315(15) .
C17 C18 1.404(13) .
C19 C24 1.350(11) .
C19 C20 1.357(11) .
C20 C21 1.408(14) .
C21 C22 1.327(16) .
C22 C23 1.344(15) .
C23 C24 1.411(12) .
C25 C26 1.368(11) .
C25 C30 1.384(12) .
C26 C27 1.414(14) .
C27 C28 1.350(16) .
C28 C29 1.367(15) .
C29 C30 1.398(12) .
C31 C32 1.342(13) .
C31 C36 1.364(12) .
C32 C33 1.420(14) .
C33 C34 1.342(17) .
C34 C35 1.319(17) .
C35 C36 1.429(14) .
C37 C42 1.368(12) .
C37 C38 1.386(12) .
C38 C39 1.373(14) .
C39 C40 1.355(17) .
C40 C41 1.347(17) .
C41 C42 1.401(13) .
C43 C44 1.383(12) .
C43 C48 1.383(12) .
C44 C45 1.459(16) .
C45 C46 1.337(17) .
C46 C47 1.309(16) .
C47 C48 1.368(13) .
C49 C50 1.504(15) .
C50 C51 1.431(16) .
C51 C52 1.450(15) .
C53 C54 1.362(13) .
C54 C55 1.481(14) .
C55 C56 1.450(13) .
C57 C58 1.486(13) .
C58 C59 1.361(15) .
C59 C60 1.471(13) .
C61 C62 1.460(15) .
C62 C63 1.448(18) .
C63 C64 1.451(15) .
O6A C65A 1.451(9) .
O6A C68A 1.490(9) .
C65A C66A 1.473(9) .
C66A C67A 1.476(10) .
C67A C68A 1.476(10) .
O6B C68B 1.467(9) .
O6B C65B 1.467(9) .
C65B C66B 1.483(9) .
C66B C67B 1.459(9) .
C67B C68B 1.471(9) .
O7A C69A 1.470(9) .
O7A C72A 1.478(9) .
C69A C70A 1.487(9) .
C70A C71A 1.466(9) .
C71A C72A 1.474(9) .
O7B C72B 1.460(9) .
O7B C69B 1.473(9) .
C69B C70B 1.471(10) .
C70B C71B 1.476(9) .
C71B C72B 1.453(9) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O3 Sm2 Sm3 O1 -107.5(2) . .
Se7 Sm2 Sm3 O1 -108.19(19) . .
Se1 Sm2 Sm3 O1 48.81(19) . .
Se8 Sm2 Sm3 O1 164.66(19) . .
Se2 Sm2 Sm3 O1 -19.63(19) . .
Se1 Sm2 Sm3 O1 124.24(19) 3_556 .
Sm4 Sm2 Sm3 O1 9.89(19) . .
O1 Sm2 Sm3 O4 91.3(3) . .
O3 Sm2 Sm3 O4 -16.2(2) . .
Se7 Sm2 Sm3 O4 -16.87(18) . .
Se1 Sm2 Sm3 O4 140.13(18) . .
Se8 Sm2 Sm3 O4 -104.02(18) . .
Se2 Sm2 Sm3 O4 71.70(18) . .
Se1 Sm2 Sm3 O4 -144.43(18) 3_556 .
Sm4 Sm2 Sm3 O4 101.22(18) . .
O1 Sm2 Sm3 Se1 -124.24(19) . 3_556
O3 Sm2 Sm3 Se1 128.27(16) . 3_556
Se7 Sm2 Sm3 Se1 127.56(3) . 3_556
Se1 Sm2 Sm3 Se1 -75.44(3) . 3_556
Se8 Sm2 Sm3 Se1 40.41(2) . 3_556
Se2 Sm2 Sm3 Se1 -143.87(2) . 3_556
Sm4 Sm2 Sm3 Se1 -114.35(3) . 3_556
O1 Sm2 Sm3 Se7 108.19(19) . .
O3 Sm2 Sm3 Se7 0.70(15) . .
Se1 Sm2 Sm3 Se7 157.00(3) . .
Se8 Sm2 Sm3 Se7 -87.15(3) . .
Se2 Sm2 Sm3 Se7 88.56(3) . .
Se1 Sm2 Sm3 Se7 -127.56(3) 3_556 .
Sm4 Sm2 Sm3 Se7 118.08(2) . .
O1 Sm2 Sm3 Se9 -3.96(19) . .
O3 Sm2 Sm3 Se9 -111.45(15) . .
Se7 Sm2 Sm3 Se9 -112.15(3) . .
Se1 Sm2 Sm3 Se9 44.85(2) . .
Se8 Sm2 Sm3 Se9 160.69(2) . .
Se2 Sm2 Sm3 Se9 -23.59(3) . .
Se1 Sm2 Sm3 Se9 120.28(3) 3_556 .
Sm4 Sm2 Sm3 Se9 5.931(18) . .
O1 Sm2 Sm3 Se6 -93.30(19) . 3_556
O3 Sm2 Sm3 Se6 159.21(15) . 3_556
Se7 Sm2 Sm3 Se6 158.51(3) . 3_556
Se1 Sm2 Sm3 Se6 -44.49(3) . 3_556
Se8 Sm2 Sm3 Se6 71.35(2) . 3_556
Se2 Sm2 Sm3 Se6 -112.93(2) . 3_556
Se1 Sm2 Sm3 Se6 30.94(2) 3_556 3_556
Sm4 Sm2 Sm3 Se6 -83.41(2) . 3_556
O1 Sm2 Sm3 Se5 -179.53(19) . 3_556
O3 Sm2 Sm3 Se5 72.98(15) . 3_556
Se7 Sm2 Sm3 Se5 72.28(3) . 3_556
Se1 Sm2 Sm3 Se5 -130.72(2) . 3_556
Se8 Sm2 Sm3 Se5 -14.87(2) . 3_556
Se2 Sm2 Sm3 Se5 160.84(2) . 3_556
Se1 Sm2 Sm3 Se5 -55.28(3) 3_556 3_556
Sm4 Sm2 Sm3 Se5 -169.635(18) . 3_556
O1 Sm2 Sm3 Sm4 -9.89(19) . .
O3 Sm2 Sm3 Sm4 -117.38(15) . .
Se7 Sm2 Sm3 Sm4 -118.08(2) . .
Se1 Sm2 Sm3 Sm4 38.914(14) . .
Se8 Sm2 Sm3 Sm4 154.76(2) . .
Se2 Sm2 Sm3 Sm4 -29.522(19) . .
Se1 Sm2 Sm3 Sm4 114.35(3) 3_556 .
O3 Sm2 Sm4 O1 113.7(2) . .
Se7 Sm2 Sm4 O1 33.12(19) . .
Se1 Sm2 Sm4 O1 -136.96(19) . .
Se8 Sm2 Sm4 O1 -70.65(19) . .
Se2 Sm2 Sm4 O1 131.90(19) . .
Se1 Sm2 Sm4 O1 -54.20(19) 3_556 .
Sm3 Sm2 Sm4 O1 -9.95(19) . .
O1 Sm2 Sm4 O5 -82.6(3) . .
O3 Sm2 Sm4 O5 31.1(2) . .
Se7 Sm2 Sm4 O5 -49.48(18) . .
Se1 Sm2 Sm4 O5 140.44(18) . .
Se8 Sm2 Sm4 O5 -153.25(18) . .
Se2 Sm2 Sm4 O5 49.31(18) . .
Se1 Sm2 Sm4 O5 -136.80(18) 3_556 .
Sm3 Sm2 Sm4 O5 -92.54(18) . .
O1 Sm2 Sm4 Se8 97.47(19) . 3_556
O3 Sm2 Sm4 Se8 -148.81(14) . 3_556
Se7 Sm2 Sm4 Se8 130.59(3) . 3_556
Se1 Sm2 Sm4 Se8 -39.50(3) . 3_556
Se8 Sm2 Sm4 Se8 26.81(5) . 3_556
Se2 Sm2 Sm4 Se8 -130.63(3) . 3_556
Se1 Sm2 Sm4 Se8 43.26(2) 3_556 3_556
Sm3 Sm2 Sm4 Se8 87.52(3) . 3_556
O1 Sm2 Sm4 Se2 -131.90(19) . .
O3 Sm2 Sm4 Se2 -18.18(14) . .
Se7 Sm2 Sm4 Se2 -98.78(2) . .
Se1 Sm2 Sm4 Se2 91.13(2) . .
Se8 Sm2 Sm4 Se2 157.44(4) . .
Se1 Sm2 Sm4 Se2 173.89(2) 3_556 .
Sm3 Sm2 Sm4 Se2 -141.85(2) . .
O1 Sm2 Sm4 Se9 4.04(19) . .
O3 Sm2 Sm4 Se9 117.76(14) . .
Se7 Sm2 Sm4 Se9 37.16(2) . .
Se1 Sm2 Sm4 Se9 -132.93(3) . .
Se8 Sm2 Sm4 Se9 -66.61(5) . .
Se2 Sm2 Sm4 Se9 135.94(3) . .
Se1 Sm2 Sm4 Se9 -50.17(3) 3_556 .
Sm3 Sm2 Sm4 Se9 -5.907(18) . .
O1 Sm2 Sm4 Se1 136.96(19) . .
O3 Sm2 Sm4 Se1 -109.31(14) . .
Se7 Sm2 Sm4 Se1 170.08(2) . .
Se8 Sm2 Sm4 Se1 66.31(4) . .
Se2 Sm2 Sm4 Se1 -91.13(2) . .
Se1 Sm2 Sm4 Se1 82.76(2) 3_556 .
Sm3 Sm2 Sm4 Se1 127.019(19) . .
O1 Sm2 Sm4 Se3 -167.74(19) . .
O3 Sm2 Sm4 Se3 -54.02(14) . .
Se7 Sm2 Sm4 Se3 -134.62(2) . .
Se1 Sm2 Sm4 Se3 55.29(2) . .
Se8 Sm2 Sm4 Se3 121.60(4) . .
Se2 Sm2 Sm4 Se3 -35.84(3) . .
Se1 Sm2 Sm4 Se3 138.05(3) 3_556 .
Sm3 Sm2 Sm4 Se3 -177.689(19) . .
O1 Sm2 Sm4 Sm3 9.95(19) . .
O3 Sm2 Sm4 Sm3 123.67(14) . .
Se7 Sm2 Sm4 Sm3 43.064(16) . .
Se1 Sm2 Sm4 Sm3 -127.019(19) . .
Se8 Sm2 Sm4 Sm3 -60.71(4) . .
Se2 Sm2 Sm4 Sm3 141.85(2) . .
Se1 Sm2 Sm4 Sm3 -44.26(2) 3_556 .
O4 Sm3 Sm4 O1 -115.8(3) . .
Se1 Sm3 Sm4 O1 58.4(2) 3_556 .
Se7 Sm3 Sm4 O1 -31.4(2) . .
Se9 Sm3 Sm4 O1 -161.2(2) . .
Se6 Sm3 Sm4 O1 123.3(2) 3_556 .
Se5 Sm3 Sm4 O1 46.4(2) 3_556 .
Sm2 Sm3 Sm4 O1 11.4(2) . .
O1 Sm3 Sm4 O5 121.2(3) . .
O4 Sm3 Sm4 O5 5.4(2) . .
Se1 Sm3 Sm4 O5 179.57(16) 3_556 .
Se7 Sm3 Sm4 O5 89.75(16) . .
Se9 Sm3 Sm4 O5 -40.05(16) . .
Se6 Sm3 Sm4 O5 -115.51(16) 3_556 .
Se5 Sm3 Sm4 O5 167.61(17) 3_556 .
Sm2 Sm3 Sm4 O5 132.58(16) . .
O1 Sm3 Sm4 Se8 -117.3(2) . 3_556
O4 Sm3 Sm4 Se8 126.92(14) . 3_556
Se1 Sm3 Sm4 Se8 -58.91(3) 3_556 3_556
Se7 Sm3 Sm4 Se8 -148.72(2) . 3_556
Se9 Sm3 Sm4 Se8 81.48(3) . 3_556
Se6 Sm3 Sm4 Se8 6.01(2) 3_556 3_556
Se5 Sm3 Sm4 Se8 -70.87(6) 3_556 3_556
Sm2 Sm3 Sm4 Se8 -105.89(2) . 3_556
O1 Sm3 Sm4 Se2 18.7(2) . .
O4 Sm3 Sm4 Se2 -97.09(14) . .
Se1 Sm3 Sm4 Se2 77.08(3) 3_556 .
Se7 Sm3 Sm4 Se2 -12.73(2) . .
Se9 Sm3 Sm4 Se2 -142.53(3) . .
Se6 Sm3 Sm4 Se2 142.00(2) 3_556 .
Se5 Sm3 Sm4 Se2 65.12(6) 3_556 .
Sm2 Sm3 Sm4 Se2 30.09(2) . .
O1 Sm3 Sm4 Se9 161.2(2) . .
O4 Sm3 Sm4 Se9 45.45(14) . .
Se1 Sm3 Sm4 Se9 -140.38(3) 3_556 .
Se7 Sm3 Sm4 Se9 129.80(3) . .
Se6 Sm3 Sm4 Se9 -75.47(3) 3_556 .
Se5 Sm3 Sm4 Se9 -152.34(6) 3_556 .
Sm2 Sm3 Sm4 Se9 172.63(2) . .
O1 Sm3 Sm4 Se1 -49.7(2) . .
O4 Sm3 Sm4 Se1 -165.53(14) . .
Se1 Sm3 Sm4 Se1 8.64(2) 3_556 .
Se7 Sm3 Sm4 Se1 -81.18(3) . .
Se9 Sm3 Sm4 Se1 149.02(3) . .
Se6 Sm3 Sm4 Se1 73.56(3) 3_556 .
Se5 Sm3 Sm4 Se1 -3.32(6) 3_556 .
Sm2 Sm3 Sm4 Se1 -38.350(15) . .
O1 Sm3 Sm4 Se3 0.4(2) . .
O4 Sm3 Sm4 Se3 -115.39(17) . .
Se1 Sm3 Sm4 Se3 58.78(10) 3_556 .
Se7 Sm3 Sm4 Se3 -31.04(10) . .
Se9 Sm3 Sm4 Se3 -160.84(10) . .
Se6 Sm3 Sm4 Se3 123.70(10) 3_556 .
Se5 Sm3 Sm4 Se3 46.82(12) 3_556 .
Sm2 Sm3 Sm4 Se3 11.79(10) . .
O1 Sm3 Sm4 Sm2 -11.4(2) . .
O4 Sm3 Sm4 Sm2 -127.18(14) . .
Se1 Sm3 Sm4 Sm2 46.988(15) 3_556 .
Se7 Sm3 Sm4 Sm2 -42.83(2) . .
Se9 Sm3 Sm4 Sm2 -172.63(2) . .
Se6 Sm3 Sm4 Sm2 111.91(2) 3_556 .
Se5 Sm3 Sm4 Sm2 35.03(6) 3_556 .
O1 Sm2 Se1 Sm3 150.00(10) . 3_556
O3 Sm2 Se1 Sm3 -75.29(15) . 3_556
Se7 Sm2 Se1 Sm3 155.28(3) . 3_556
Se8 Sm2 Se1 Sm3 19.85(3) . 3_556
Se2 Sm2 Se1 Sm3 -131.69(3) . 3_556
Se1 Sm2 Se1 Sm3 77.95(3) 3_556 3_556
Sm4 Sm2 Se1 Sm3 171.34(2) . 3_556
Sm3 Sm2 Se1 Sm3 126.21(2) . 3_556
O1 Sm2 Se1 Sm4 -21.34(10) . .
O3 Sm2 Se1 Sm4 113.37(15) . .
Se7 Sm2 Se1 Sm4 -16.06(4) . .
Se8 Sm2 Se1 Sm4 -151.49(2) . .
Se2 Sm2 Se1 Sm4 56.98(2) . .
Se1 Sm2 Se1 Sm4 -93.38(3) 3_556 .
Sm3 Sm2 Se1 Sm4 -45.130(19) . .
O1 Sm2 Se1 Sm1 -112.93(10) . .
O3 Sm2 Se1 Sm1 21.79(15) . .
Se7 Sm2 Se1 Sm1 -107.65(4) . .
Se8 Sm2 Se1 Sm1 116.93(3) . .
Se2 Sm2 Se1 Sm1 -34.61(2) . .
Se1 Sm2 Se1 Sm1 175.03(3) 3_556 .
Sm4 Sm2 Se1 Sm1 -91.58(3) . .
Sm3 Sm2 Se1 Sm1 -136.71(2) . .
O1 Sm2 Se1 Sm2 72.04(10) . 3_556
O3 Sm2 Se1 Sm2 -153.24(15) . 3_556
Se7 Sm2 Se1 Sm2 77.32(4) . 3_556
Se8 Sm2 Se1 Sm2 -58.11(3) . 3_556
Se2 Sm2 Se1 Sm2 150.36(2) . 3_556
Se1 Sm2 Se1 Sm2 0.0 3_556 3_556
Sm4 Sm2 Se1 Sm2 93.38(3) . 3_556
Sm3 Sm2 Se1 Sm2 48.253(18) . 3_556
O1 Sm4 Se1 Sm3 -92.26(18) . 3_556
O5 Sm4 Se1 Sm3 126.3(3) . 3_556
Se8 Sm4 Se1 Sm3 24.43(15) 3_556 3_556
Se2 Sm4 Se1 Sm3 -172.84(16) . 3_556
Se9 Sm4 Se1 Sm3 -37.43(16) . 3_556
Se3 Sm4 Se1 Sm3 117.60(15) . 3_556
Sm2 Sm4 Se1 Sm3 -114.28(16) . 3_556
Sm3 Sm4 Se1 Sm3 -70.73(15) . 3_556
O1 Sm4 Se1 Sm2 22.02(10) . .
O5 Sm4 Se1 Sm2 -119.4(3) . .
Se8 Sm4 Se1 Sm2 138.71(2) 3_556 .
Se2 Sm4 Se1 Sm2 -58.56(2) . .
Se9 Sm4 Se1 Sm2 76.85(4) . .
Se3 Sm4 Se1 Sm2 -128.11(2) . .
Sm3 Sm4 Se1 Sm2 43.547(16) . .
O1 Sm4 Se1 Sm1 124.90(11) . .
O5 Sm4 Se1 Sm1 -16.6(3) . .
Se8 Sm4 Se1 Sm1 -118.42(3) 3_556 .
Se2 Sm4 Se1 Sm1 44.31(2) . .
Se9 Sm4 Se1 Sm1 179.72(3) . .
Se3 Sm4 Se1 Sm1 -25.24(2) . .
Sm2 Sm4 Se1 Sm1 102.87(3) . .
Sm3 Sm4 Se1 Sm1 146.419(19) . .
O1 Sm4 Se1 Sm2 -73.71(11) . 3_556
O5 Sm4 Se1 Sm2 144.8(3) . 3_556
Se8 Sm4 Se1 Sm2 42.98(2) 3_556 3_556
Se2 Sm4 Se1 Sm2 -154.29(2) . 3_556
Se9 Sm4 Se1 Sm2 -18.88(3) . 3_556
Se3 Sm4 Se1 Sm2 136.15(2) . 3_556
Sm2 Sm4 Se1 Sm2 -95.73(3) . 3_556
Sm3 Sm4 Se1 Sm2 -52.19(2) . 3_556
O2 Sm1 Se1 Sm3 -89.6(2) . 3_556
Se4 Sm1 Se1 Sm3 107.55(4) . 3_556
Se3 Sm1 Se1 Sm3 -147.88(2) . 3_556
Se5 Sm1 Se1 Sm3 -37.85(2) . 3_556
Se2 Sm1 Se1 Sm3 141.83(3) . 3_556
Se6 Sm1 Se1 Sm3 49.19(2) . 3_556
O2 Sm1 Se1 Sm2 163.4(2) . .
Se4 Sm1 Se1 Sm2 0.56(4) . .
Se3 Sm1 Se1 Sm2 105.13(3) . .
Se5 Sm1 Se1 Sm2 -144.83(3) . .
Se2 Sm1 Se1 Sm2 34.85(2) . .
Se6 Sm1 Se1 Sm2 -57.80(2) . .
O2 Sm1 Se1 Sm4 84.8(2) . .
Se4 Sm1 Se1 Sm4 -77.97(5) . .
Se3 Sm1 Se1 Sm4 26.60(2) . .
Se5 Sm1 Se1 Sm4 136.64(3) . .
Se2 Sm1 Se1 Sm4 -43.69(2) . .
Se6 Sm1 Se1 Sm4 -136.33(3) . .
O2 Sm1 Se1 Sm2 -30.8(2) . 3_556
Se4 Sm1 Se1 Sm2 166.44(6) . 3_556
Se3 Sm1 Se1 Sm2 -88.99(7) . 3_556
Se5 Sm1 Se1 Sm2 21.05(7) . 3_556
Se2 Sm1 Se1 Sm2 -159.27(7) . 3_556
Se6 Sm1 Se1 Sm2 108.08(7) . 3_556
O1 Sm4 Se2 C1 95.4(3) . .
O5 Sm4 Se2 C1 -29.5(3) . .
Se8 Sm4 Se2 C1 -162.2(2) 3_556 .
Se9 Sm4 Se2 C1 43.6(2) . .
Se1 Sm4 Se2 C1 176.2(2) . .
Se3 Sm4 Se2 C1 -97.1(2) . .
Sm2 Sm4 Se2 C1 119.5(2) . .
Sm3 Sm4 Se2 C1 86.5(2) . .
O1 Sm4 Se2 Sm1 -124.67(11) . .
O5 Sm4 Se2 Sm1 110.45(13) . .
Se8 Sm4 Se2 Sm1 -22.20(4) 3_556 .
Se9 Sm4 Se2 Sm1 -176.44(3) . .
Se1 Sm4 Se2 Sm1 -43.86(2) . .
Se3 Sm4 Se2 Sm1 42.82(2) . .
Sm2 Sm4 Se2 Sm1 -100.51(2) . .
Sm3 Sm4 Se2 Sm1 -133.550(17) . .
O1 Sm4 Se2 Sm2 -24.16(11) . .
O5 Sm4 Se2 Sm2 -149.04(13) . .
Se8 Sm4 Se2 Sm2 78.32(3) 3_556 .
Se9 Sm4 Se2 Sm2 -75.92(3) . .
Se1 Sm4 Se2 Sm2 56.65(2) . .
Se3 Sm4 Se2 Sm2 143.34(3) . .
Sm3 Sm4 Se2 Sm2 -33.04(2) . .
O2 Sm1 Se2 C1 32.8(3) . .
Se4 Sm1 Se2 C1 -30.9(3) . .
Se3 Sm1 Se2 C1 84.9(3) . .
Se5 Sm1 Se2 C1 174.7(3) . .
Se1 Sm1 Se2 C1 174.2(3) . .
Se6 Sm1 Se2 C1 -121.0(3) . .
O2 Sm1 Se2 Sm4 -97.5(2) . .
Se4 Sm1 Se2 Sm4 -161.20(3) . .
Se3 Sm1 Se2 Sm4 -45.36(3) . .
Se5 Sm1 Se2 Sm4 44.42(4) . .
Se1 Sm1 Se2 Sm4 43.92(2) . .
Se6 Sm1 Se2 Sm4 108.79(3) . .
O2 Sm1 Se2 Sm2 -174.95(19) . .
Se4 Sm1 Se2 Sm2 121.33(3) . .
Se3 Sm1 Se2 Sm2 -122.82(3) . .
Se5 Sm1 Se2 Sm2 -33.04(5) . .
Se1 Sm1 Se2 Sm2 -33.54(2) . .
Se6 Sm1 Se2 Sm2 31.32(2) . .
O1 Sm2 Se2 C1 -89.2(3) . .
O3 Sm2 Se2 C1 52.7(3) . .
Se7 Sm2 Se2 C1 -27.5(2) . .
Se1 Sm2 Se2 C1 -170.6(2) . .
Se8 Sm2 Se2 C1 91.7(2) . .
Se1 Sm2 Se2 C1 -122.2(2) 3_556 .
Sm4 Sm2 Se2 C1 -112.9(2) . .
Sm3 Sm2 Se2 C1 -78.8(2) . .
O1 Sm2 Se2 Sm4 23.62(10) . .
O3 Sm2 Se2 Sm4 165.54(11) . .
Se7 Sm2 Se2 Sm4 85.39(2) . .
Se1 Sm2 Se2 Sm4 -57.711(17) . .
Se8 Sm2 Se2 Sm4 -155.44(4) . .
Se1 Sm2 Se2 Sm4 -9.31(3) 3_556 .
Sm3 Sm2 Se2 Sm4 34.09(2) . .
O1 Sm2 Se2 Sm1 115.28(10) . .
O3 Sm2 Se2 Sm1 -102.79(12) . .
Se7 Sm2 Se2 Sm1 177.05(2) . .
Se1 Sm2 Se2 Sm1 33.95(2) . .
Se8 Sm2 Se2 Sm1 -63.77(5) . .
Se1 Sm2 Se2 Sm1 82.35(4) 3_556 .
Sm4 Sm2 Se2 Sm1 91.67(2) . .
Sm3 Sm2 Se2 Sm1 125.758(18) . .
O2 Sm1 Se3 C7 -46.9(3) . .
Se4 Sm1 Se3 C7 -125.2(3) . .
Se5 Sm1 Se3 C7 30.7(3) . .
Se1 Sm1 Se3 C7 101.7(3) . .
Se2 Sm1 Se3 C7 170.5(3) . .
Se6 Sm1 Se3 C7 126.7(3) . .
O2 Sm1 Se3 Sm4 -174.20(14) . .
Se4 Sm1 Se3 Sm4 107.46(3) . .
Se5 Sm1 Se3 Sm4 -96.65(3) . .
Se1 Sm1 Se3 Sm4 -25.62(2) . .
Se2 Sm1 Se3 Sm4 43.174(19) . .
Se6 Sm1 Se3 Sm4 -0.64(4) . .
O1 Sm4 Se3 C7 -144.6(3) . .
O5 Sm4 Se3 C7 90.8(3) . .
Se8 Sm4 Se3 C7 -26.6(3) 3_556 .
Se2 Sm4 Se3 C7 -164.4(3) . .
Se9 Sm4 Se3 C7 58.1(3) . .
Se1 Sm4 Se3 C7 -93.6(3) . .
Sm2 Sm4 Se3 C7 -134.1(3) . .
Sm3 Sm4 Se3 C7 -144.9(3) . .
O1 Sm4 Se3 Sm1 -25.01(17) . .
O5 Sm4 Se3 Sm1 -149.54(16) . .
Se8 Sm4 Se3 Sm1 93.03(3) 3_556 .
Se2 Sm4 Se3 Sm1 -44.74(3) . .
Se9 Sm4 Se3 Sm1 177.77(3) . .
Se1 Sm4 Se3 Sm1 25.98(2) . .
Sm2 Sm4 Se3 Sm1 -14.52(2) . .
Sm3 Sm4 Se3 Sm1 -25.31(11) . .
O2 Sm1 Se4 C13 39.9(3) . .
Se3 Sm1 Se4 C13 115.9(3) . .
Se5 Sm1 Se4 C13 -27.3(3) . .
Se1 Sm1 Se4 C13 -150.4(3) . .
Se2 Sm1 Se4 C13 176.8(3) . .
Se6 Sm1 Se4 C13 -100.5(3) . .
O2 Sm1 Se5 C19 -63.9(3) . .
Se4 Sm1 Se5 C19 3.6(2) . .
Se3 Sm1 Se5 C19 -139.7(2) . .
Se1 Sm1 Se5 C19 144.7(2) . .
Se2 Sm1 Se5 C19 144.2(2) . .
Se6 Sm1 Se5 C19 79.3(2) . .
O2 Sm1 Se5 Sm3 -171.86(15) . 3_556
Se4 Sm1 Se5 Sm3 -104.39(4) . 3_556
Se3 Sm1 Se5 Sm3 112.37(2) . 3_556
Se1 Sm1 Se5 Sm3 36.71(2) . 3_556
Se2 Sm1 Se5 Sm3 36.23(5) . 3_556
Se6 Sm1 Se5 Sm3 -28.64(2) . 3_556
O2 Sm1 Se6 C25 -27.1(3) . .
Se4 Sm1 Se6 C25 48.3(3) . .
Se3 Sm1 Se6 C25 162.6(3) . .
Se5 Sm1 Se6 C25 -92.3(3) . .
Se1 Sm1 Se6 C25 -169.7(3) . .
Se2 Sm1 Se6 C25 122.1(3) . .
O2 Sm1 Se6 Sm3 94.2(2) . 3_556
Se4 Sm1 Se6 Sm3 169.67(2) . 3_556
Se3 Sm1 Se6 Sm3 -76.04(4) . 3_556
Se5 Sm1 Se6 Sm3 29.06(2) . 3_556
Se1 Sm1 Se6 Sm3 -48.36(2) . 3_556
Se2 Sm1 Se6 Sm3 -116.57(3) . 3_556
O1 Sm2 Se7 C31 -160.7(3) . .
O3 Sm2 Se7 C31 52.7(3) . .
Se1 Sm2 Se7 C31 -166.3(3) . .
Se8 Sm2 Se7 C31 -26.6(3) . .
Se2 Sm2 Se7 C31 130.6(3) . .
Se1 Sm2 Se7 C31 -90.4(3) 3_556 .
Sm4 Sm2 Se7 C31 -178.8(3) . .
Sm3 Sm2 Se7 C31 -127.8(3) . .
O1 Sm2 Se7 Sm3 -32.93(11) . .
O3 Sm2 Se7 Sm3 -179.48(12) . .
Se1 Sm2 Se7 Sm3 -38.57(4) . .
Se8 Sm2 Se7 Sm3 101.15(2) . .
Se2 Sm2 Se7 Sm3 -101.62(2) . .
Se1 Sm2 Se7 Sm3 37.42(2) 3_556 .
Sm4 Sm2 Se7 Sm3 -51.05(2) . .
O1 Sm3 Se7 C31 159.6(3) . .
O4 Sm3 Se7 C31 -66.1(3) . .
Se1 Sm3 Se7 C31 86.4(3) 3_556 .
Se9 Sm3 Se7 C31 -143.1(3) . .
Se6 Sm3 Se7 C31 74.0(3) 3_556 .
Se5 Sm3 Se7 C31 12.1(3) 3_556 .
Sm2 Sm3 Se7 C31 125.9(3) . .
Sm4 Sm3 Se7 C31 174.9(3) . .
O1 Sm3 Se7 Sm2 33.68(11) . .
O4 Sm3 Se7 Sm2 168.05(12) . .
Se1 Sm3 Se7 Sm2 -39.49(2) 3_556 .
Se9 Sm3 Se7 Sm2 90.96(3) . .
Se6 Sm3 Se7 Sm2 -51.91(6) 3_556 .
Se5 Sm3 Se7 Sm2 -113.83(2) 3_556 .
Sm4 Sm3 Se7 Sm2 49.052(16) . .
O1 Sm2 Se8 C37 176.8(3) . .
O3 Sm2 Se8 C37 34.5(3) . .
Se7 Sm2 Se8 C37 115.2(3) . .
Se1 Sm2 Se8 C37 -90.8(3) . .
Se2 Sm2 Se8 C37 -4.4(3) . .
Se1 Sm2 Se8 C37 -160.4(3) 3_556 .
Sm4 Sm2 Se8 C37 -142.0(3) . .
Sm3 Sm2 Se8 C37 166.2(3) . .
O1 Sm2 Se8 Sm4 -67.00(13) . 3_556
O3 Sm2 Se8 Sm4 150.63(11) . 3_556
Se7 Sm2 Se8 Sm4 -128.61(3) . 3_556
Se1 Sm2 Se8 Sm4 25.37(3) . 3_556
Se2 Sm2 Se8 Sm4 111.78(5) . 3_556
Se1 Sm2 Se8 Sm4 -44.21(2) 3_556 3_556
Sm4 Sm2 Se8 Sm4 -25.88(5) . 3_556
Sm3 Sm2 Se8 Sm4 -77.69(3) . 3_556
O1 Sm3 Se9 C43 84.9(3) . .
O4 Sm3 Se9 C43 -47.0(3) . .
Se1 Sm3 Se9 C43 144.8(2) 3_556 .
Se7 Sm3 Se9 C43 32.9(2) . .
Se6 Sm3 Se9 C43 -162.4(2) 3_556 .
Se5 Sm3 Se9 C43 -100.3(2) 3_556 .
Sm2 Sm3 Se9 C43 87.1(2) . .
Sm4 Sm3 Se9 C43 93.8(2) . .
O1 Sm3 Se9 Sm4 -8.81(10) . .
O4 Sm3 Se9 Sm4 -140.76(12) . .
Se1 Sm3 Se9 Sm4 51.01(3) 3_556 .
Se7 Sm3 Se9 Sm4 -60.90(3) . .
Se6 Sm3 Se9 Sm4 103.83(3) 3_556 .
Se5 Sm3 Se9 Sm4 165.94(3) 3_556 .
Sm2 Sm3 Se9 Sm4 -6.65(2) . .
O1 Sm4 Se9 C43 -86.8(3) . .
O5 Sm4 Se9 C43 46.5(3) . .
Se8 Sm4 Se9 C43 163.8(2) 3_556 .
Se2 Sm4 Se9 C43 -35.0(3) . .
Se1 Sm4 Se9 C43 -141.8(2) . .
Se3 Sm4 Se9 C43 78.8(3) . .
Sm2 Sm4 Se9 C43 -89.0(2) . .
Sm3 Sm4 Se9 C43 -95.7(2) . .
O1 Sm4 Se9 Sm3 8.90(10) . .
O5 Sm4 Se9 Sm3 142.25(15) . .
Se8 Sm4 Se9 Sm3 -100.48(2) 3_556 .
Se2 Sm4 Se9 Sm3 60.72(4) . .
Se1 Sm4 Se9 Sm3 -46.03(4) . .
Se3 Sm4 Se9 Sm3 174.52(3) . .
Sm2 Sm4 Se9 Sm3 6.68(2) . .
O5 Sm4 O1 Sm3 -73.6(3) . .
Se8 Sm4 O1 Sm3 68.4(2) 3_556 .
Se2 Sm4 O1 Sm3 -161.2(2) . .
Se9 Sm4 O1 Sm3 -14.58(17) . .
Se1 Sm4 O1 Sm3 128.6(2) . .
Se3 Sm4 O1 Sm3 -179.88(7) . .
Sm2 Sm4 O1 Sm3 161.5(3) . .
O5 Sm4 O1 Sm2 125.0(2) . .
Se8 Sm4 O1 Sm2 -93.07(16) 3_556 .
Se2 Sm4 O1 Sm2 37.28(14) . .
Se9 Sm4 O1 Sm2 -176.06(18) . .
Se1 Sm4 O1 Sm2 -32.92(14) . .
Se3 Sm4 O1 Sm2 18.6(3) . .
Sm3 Sm4 O1 Sm2 -161.5(3) . .
O4 Sm3 O1 Sm4 81.7(3) . .
Se1 Sm3 O1 Sm4 -118.0(2) 3_556 .
Se7 Sm3 O1 Sm4 145.1(2) . .
Se9 Sm3 O1 Sm4 14.65(17) . .
Se6 Sm3 O1 Sm4 -62.2(2) 3_556 .
Se5 Sm3 O1 Sm4 -160.80(10) 3_556 .
Sm2 Sm3 O1 Sm4 -161.5(3) . .
O4 Sm3 O1 Sm2 -116.8(2) . .
Se1 Sm3 O1 Sm2 43.46(14) 3_556 .
Se7 Sm3 O1 Sm2 -53.44(14) . .
Se9 Sm3 O1 Sm2 176.13(18) . .
Se6 Sm3 O1 Sm2 99.25(16) 3_556 .
Se5 Sm3 O1 Sm2 0.7(3) 3_556 .
Sm4 Sm3 O1 Sm2 161.5(3) . .
O3 Sm2 O1 Sm4 -93.9(2) . .
Se7 Sm2 O1 Sm4 -143.1(2) . .
Se1 Sm2 O1 Sm4 33.29(14) . .
Se8 Sm2 O1 Sm4 142.62(11) . .
Se2 Sm2 O1 Sm4 -36.83(14) . .
Se1 Sm2 O1 Sm4 120.99(18) 3_556 .
Sm3 Sm2 O1 Sm4 163.0(3) . .
O3 Sm2 O1 Sm3 103.1(2) . .
Se7 Sm2 O1 Sm3 53.90(14) . .
Se1 Sm2 O1 Sm3 -129.71(18) . .
Se8 Sm2 O1 Sm3 -20.4(2) . .
Se2 Sm2 O1 Sm3 160.17(19) . .
Se1 Sm2 O1 Sm3 -42.01(14) 3_556 .
Sm4 Sm2 O1 Sm3 -163.0(3) . .
Se4 Sm1 O2 C49 -142.3(9) . .
Se3 Sm1 O2 C49 109.0(8) . .
Se5 Sm1 O2 C49 0.2(8) . .
Se1 Sm1 O2 C49 50.2(9) . .
Se2 Sm1 O2 C49 157.5(8) . .
Se6 Sm1 O2 C49 -64.8(9) . .
Se4 Sm1 O2 C52 46.2(6) . .
Se3 Sm1 O2 C52 -62.5(6) . .
Se5 Sm1 O2 C52 -171.4(7) . .
Se1 Sm1 O2 C52 -121.4(6) . .
Se2 Sm1 O2 C52 -14.1(7) . .
Se6 Sm1 O2 C52 123.7(6) . .
O1 Sm2 O3 C56 87.3(7) . .
Se7 Sm2 O3 C56 131.4(7) . .
Se1 Sm2 O3 C56 -19.6(7) . .
Se8 Sm2 O3 C56 -131.6(7) . .
Se2 Sm2 O3 C56 32.0(6) . .
Se1 Sm2 O3 C56 -153.4(6) 3_556 .
Sm4 Sm2 O3 C56 46.2(7) . .
Sm3 Sm2 O3 C56 130.8(6) . .
O1 Sm2 O3 C53 -88.8(6) . .
Se7 Sm2 O3 C53 -44.8(6) . .
Se1 Sm2 O3 C53 164.3(6) . .
Se8 Sm2 O3 C53 52.2(6) . .
Se2 Sm2 O3 C53 -144.1(6) . .
Se1 Sm2 O3 C53 30.4(7) 3_556 .
Sm4 Sm2 O3 C53 -129.9(6) . .
Sm3 Sm2 O3 C53 -45.3(7) . .
O1 Sm3 O4 C57 72.7(7) . .
Se1 Sm3 O4 C57 -63.3(7) 3_556 .
Se7 Sm3 O4 C57 17.9(6) . .
Se9 Sm3 O4 C57 137.7(7) . .
Se6 Sm3 O4 C57 -144.5(6) 3_556 .
Se5 Sm3 O4 C57 -70.4(6) 3_556 .
Sm2 Sm3 O4 C57 30.8(7) . .
Sm4 Sm3 O4 C57 104.2(6) . .
O1 Sm3 O4 C60 -110.2(6) . .
Se1 Sm3 O4 C60 113.9(6) 3_556 .
Se7 Sm3 O4 C60 -165.0(6) . .
Se9 Sm3 O4 C60 -45.2(6) . .
Se6 Sm3 O4 C60 32.7(6) 3_556 .
Se5 Sm3 O4 C60 106.7(6) 3_556 .
Sm2 Sm3 O4 C60 -152.0(5) . .
Sm4 Sm3 O4 C60 -78.7(6) . .
O1 Sm4 O5 C64 134.7(6) . .
Se8 Sm4 O5 C64 -4.9(6) 3_556 .
Se2 Sm4 O5 C64 -147.7(6) . .
Se9 Sm4 O5 C64 74.8(6) . .
Se1 Sm4 O5 C64 -93.2(7) . .
Se3 Sm4 O5 C64 -84.2(6) . .
Sm2 Sm4 O5 C64 175.2(6) . .
Sm3 Sm4 O5 C64 105.4(6) . .
O1 Sm4 O5 C61 -67.2(7) . .
Se8 Sm4 O5 C61 153.2(6) 3_556 .
Se2 Sm4 O5 C61 10.3(7) . .
Se9 Sm4 O5 C61 -127.1(7) . .
Se1 Sm4 O5 C61 64.8(8) . .
Se3 Sm4 O5 C61 73.8(6) . .
Sm2 Sm4 O5 C61 -26.8(7) . .
Sm3 Sm4 O5 C61 -96.6(6) . .
Sm4 Se2 C1 C2 -80.5(7) . .
Sm1 Se2 C1 C2 157.5(5) . .
Sm2 Se2 C1 C2 10.0(7) . .
Sm4 Se2 C1 C6 99.5(6) . .
Sm1 Se2 C1 C6 -22.5(7) . .
Sm2 Se2 C1 C6 -170.0(5) . .
C6 C1 C2 C3 0.5(13) . .
Se2 C1 C2 C3 -179.5(7) . .
C1 C2 C3 C4 -0.1(15) . .
C2 C3 C4 C5 -0.9(17) . .
C3 C4 C5 C6 1.5(17) . .
C2 C1 C6 C5 0.1(12) . .
Se2 C1 C6 C5 -179.9(7) . .
C4 C5 C6 C1 -1.0(14) . .
Sm1 Se3 C7 C12 135.3(7) . .
Sm4 Se3 C7 C12 -114.5(7) . .
Sm1 Se3 C7 C8 -40.0(8) . .
Sm4 Se3 C7 C8 70.3(8) . .
C12 C7 C8 C9 -0.9(16) . .
Se3 C7 C8 C9 174.5(9) . .
C7 C8 C9 C10 -1(2) . .
C8 C9 C10 C11 2(2) . .
C9 C10 C11 C12 -1(2) . .
C8 C7 C12 C11 2.0(16) . .
Se3 C7 C12 C11 -173.4(9) . .
C10 C11 C12 C7 -1.1(19) . .
Sm1 Se4 C13 C14 -152.7(7) . .
Sm1 Se4 C13 C18 26.7(9) . .
C18 C13 C14 C15 0.6(15) . .
Se4 C13 C14 C15 -179.9(9) . .
C13 C14 C15 C16 -1.3(19) . .
C14 C15 C16 C17 1(2) . .
C15 C16 C17 C18 0(2) . .
C14 C13 C18 C17 0.2(15) . .
Se4 C13 C18 C17 -179.3(8) . .
C16 C17 C18 C13 -0.3(18) . .
Sm1 Se5 C19 C24 -41.1(8) . .
Sm3 Se5 C19 C24 56.4(7) 3_556 .
Sm1 Se5 C19 C20 137.4(7) . .
Sm3 Se5 C19 C20 -125.1(7) 3_556 .
C24 C19 C20 C21 -2.9(16) . .
Se5 C19 C20 C21 178.6(9) . .
C19 C20 C21 C22 3.9(19) . .
C20 C21 C22 C23 -3(2) . .
C21 C22 C23 C24 2(2) . .
C20 C19 C24 C23 1.2(14) . .
Se5 C19 C24 C23 179.7(7) . .
C22 C23 C24 C19 -0.5(16) . .
Sm3 Se6 C25 C26 -152.3(6) 3_556 .
Sm1 Se6 C25 C26 -46.1(8) . .
Sm3 Se6 C25 C30 29.4(8) 3_556 .
Sm1 Se6 C25 C30 135.6(7) . .
C30 C25 C26 C27 -2.0(14) . .
Se6 C25 C26 C27 179.8(8) . .
C25 C26 C27 C28 -0.1(17) . .
C26 C27 C28 C29 0.6(19) . .
C27 C28 C29 C30 1.1(18) . .
C26 C25 C30 C29 3.6(14) . .
Se6 C25 C30 C29 -178.1(8) . .
C28 C29 C30 C25 -3.2(16) . .
Sm2 Se7 C31 C32 50.5(9) . .
Sm3 Se7 C31 C32 -53.2(9) . .
Sm2 Se7 C31 C36 -125.7(7) . .
Sm3 Se7 C31 C36 130.6(7) . .
C36 C31 C32 C33 -1.8(16) . .
Se7 C31 C32 C33 -177.9(9) . .
C31 C32 C33 C34 1(2) . .
C32 C33 C34 C35 1(2) . .
C33 C34 C35 C36 -2(2) . .
C32 C31 C36 C35 0.6(16) . .
Se7 C31 C36 C35 176.9(9) . .
C34 C35 C36 C31 1(2) . .
Sm4 Se8 C37 C42 -98.1(7) 3_556 .
Sm2 Se8 C37 C42 15.0(8) . .
Sm4 Se8 C37 C38 80.8(6) 3_556 .
Sm2 Se8 C37 C38 -166.2(5) . .
C42 C37 C38 C39 2.8(13) . .
Se8 C37 C38 C39 -176.1(7) . .
C37 C38 C39 C40 -3.4(15) . .
C38 C39 C40 C41 2.6(19) . .
C39 C40 C41 C42 -1.0(18) . .
C38 C37 C42 C41 -1.2(13) . .
Se8 C37 C42 C41 177.6(7) . .
C40 C41 C42 C37 0.3(15) . .
Sm3 Se9 C43 C44 142.1(7) . .
Sm4 Se9 C43 C44 -136.8(7) . .
Sm3 Se9 C43 C48 -38.2(7) . .
Sm4 Se9 C43 C48 42.9(7) . .
C48 C43 C44 C45 0.0(13) . .
Se9 C43 C44 C45 179.8(7) . .
C43 C44 C45 C46 1.0(17) . .
C44 C45 C46 C47 0(2) . .
C45 C46 C47 C48 -2(2) . .
C46 C47 C48 C43 2.6(17) . .
C44 C43 C48 C47 -1.8(14) . .
Se9 C43 C48 C47 178.5(7) . .
C52 O2 C49 C50 25.1(11) . .
Sm1 O2 C49 C50 -147.3(8) . .
O2 C49 C50 C51 -11.2(14) . .
C49 C50 C51 C52 -7.0(16) . .
C50 C51 C52 O2 22.6(14) . .
C49 O2 C52 C51 -30.2(12) . .
Sm1 O2 C52 C51 143.4(8) . .
C56 O3 C53 C54 -25.0(12) . .
Sm2 O3 C53 C54 151.9(8) . .
O3 C53 C54 C55 13.2(16) . .
C53 C54 C55 C56 3.2(17) . .
C53 O3 C56 C55 27.1(11) . .
Sm2 O3 C56 C55 -149.5(7) . .
C54 C55 C56 O3 -18.3(14) . .
C60 O4 C57 C58 6.8(11) . .
Sm3 O4 C57 C58 -175.5(8) . .
O4 C57 C58 C59 3.5(16) . .
C57 C58 C59 C60 -12.2(18) . .
C57 O4 C60 C59 -14.0(11) . .
Sm3 O4 C60 C59 168.5(7) . .
C58 C59 C60 O4 16.3(15) . .
C64 O5 C61 C62 -23.2(11) . .
Sm4 O5 C61 C62 177.2(7) . .
O5 C61 C62 C63 25.5(14) . .
C61 C62 C63 C64 -19.4(17) . .
C61 O5 C64 C63 11.3(12) . .
Sm4 O5 C64 C63 173.5(8) . .
C62 C63 C64 O5 5.2(16) . .
C68A O6A C65A C66A -7(3) . .
O6A C65A C66A C67A -15(3) . .
C65A C66A C67A C68A 32(3) . .
C66A C67A C68A O6A -36(2) . .
C65A O6A C68A C67A 27(3) . .
C68B O6B C65B C66B -33(3) . .
O6B C65B C66B C67B 29(3) . .
C65B C66B C67B C68B -14(4) . .
C65B O6B C68B C67B 25(3) . .
C66B C67B C68B O6B -7(4) . .
C72A O7A C69A C70A -35(2) . .
O7A C69A C70A C71A 38(2) . .
C69A C70A C71A C72A -26(3) . .
C70A C71A C72A O7A 5(3) . .
C69A O7A C72A C71A 19(3) . .
C72B O7B C69B C70B -21(3) . .
O7B C69B C70B C71B 27(3) . .
C69B C70B C71B C72B -24(4) . .
C70B C71B C72B O7B 11(4) . .
C69B O7B C72B C71B 6(4) . .
