#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:50:11 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178965 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/94/4119443.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_4119443
loop_
_publ_author_name
'Polly L. Arnold'
'Emmalina Hollis'
'Gary S. Nichol'
'Jason B. Love'
'Jean-Christophe Griveau'
'Roberto Caciuffo'
'Nicola Magnani'
'Laurent Maron'
'Ludovic Castro'
'Ahmed Yahia'
'Samuel O. Odoh'
'Georg Schreckenbach'
_publ_section_title
;
 Oxo-Functionalization and Reduction of the Uranyl Ion through
 Lanthanide-Element Bond Homolysis: Synthetic, Structural, and Bonding
 Analysis of a Series of Singly Reduced Uranyl-Rare Earth 5f1-4fn
 Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3841
_journal_page_last               3854
_journal_paper_doi               10.1021/ja308993g
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C116 H143 N16 O12 Sm2 U2'
_chemical_formula_sum            'C116 H143 N16 O12 Sm2 U2'
_chemical_formula_weight         2730.22
_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                96.358(3)
_cell_angle_beta                 97.314(3)
_cell_angle_gamma                102.638(4)
_cell_formula_units_Z            2
_cell_length_a                   15.1951(6)
_cell_length_b                   16.2840(8)
_cell_length_c                   26.5859(8)
_cell_measurement_reflns_used    8632
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      23.2064
_cell_measurement_theta_min      2.8278
_cell_volume                     6301.1(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 16.1042
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω 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  0.0976
_diffrn_reflns_av_sigmaI/netI    0.1978
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            56565
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.83
_diffrn_standards_number         56565
_exptl_absorpt_coefficient_mu    3.540
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       block
_exptl_crystal_F_000             2710
_exptl_crystal_size_max          0.181
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.043
_platon_squeeze_details
;
;
_refine_diff_density_max         1.969
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1349
_refine_ls_number_reflns         18046
_refine_ls_number_restraints     604
_refine_ls_restrained_S_all      0.894
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0238P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                8606
_reflns_number_total             18046
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja308993g_si_006.cif
_cod_data_source_block           p11187
_cod_original_cell_volume        6301.1(4)
_cod_database_code               4119443
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
C1 C 0.3121(8) 0.6181(10) 0.4174(4) 0.040(4) Uani 1 1 d U
H1 H 0.2919 0.6674 0.4102 0.048 Uiso 1 1 calc R
C2 C 0.2570(9) 0.5382(10) 0.3981(5) 0.039(4) Uani 1 1 d .
C3 C 0.1716(10) 0.5165(11) 0.3666(5) 0.056(5) Uani 1 1 d .
H3 H 0.1376 0.5549 0.3546 0.067 Uiso 1 1 calc R
C4 C 0.1460(10) 0.4290(11) 0.3563(6) 0.058(5) Uani 1 1 d .
H4 H 0.0897 0.3953 0.3379 0.070 Uiso 1 1 calc R
C5 C 0.2214(10) 0.3994(11) 0.3789(5) 0.050(4) Uani 1 1 d .
C6 C 0.2288(9) 0.3108(10) 0.3805(5) 0.046(4) Uani 1 1 d .
C7 C 0.1445(9) 0.2444(11) 0.3487(6) 0.079(6) Uani 1 1 d .
H7A H 0.0920 0.2416 0.3669 0.118 Uiso 1 1 calc R
H7B H 0.1587 0.1884 0.3443 0.118 Uiso 1 1 calc R
H7C H 0.1301 0.2617 0.3151 0.118 Uiso 1 1 calc R
C8 C 0.2358(8) 0.2871(9) 0.4348(5) 0.049(4) Uani 1 1 d .
H8A H 0.2895 0.3250 0.4564 0.073 Uiso 1 1 calc R
H8B H 0.2416 0.2281 0.4336 0.073 Uiso 1 1 calc R
H8C H 0.1807 0.2928 0.4491 0.073 Uiso 1 1 calc R
C9 C 0.3122(11) 0.2972(11) 0.3578(5) 0.057(5) Uani 1 1 d .
C10 C 0.3250(11) 0.2417(12) 0.3170(6) 0.070(5) Uani 1 1 d U
H10 H 0.2789 0.1985 0.2957 0.084 Uiso 1 1 calc R
C11 C 0.4190(11) 0.2613(10) 0.3131(6) 0.052(4) Uani 1 1 d .
H11 H 0.4478 0.2345 0.2885 0.063 Uiso 1 1 calc R
C12 C 0.4607(12) 0.3270(10) 0.3518(5) 0.047(4) Uani 1 1 d .
C13 C 0.5532(12) 0.3694(14) 0.3638(7) 0.070(6) Uani 1 1 d .
H13 H 0.5960 0.3554 0.3432 0.084 Uiso 1 1 calc R
C14 C 0.6705(10) 0.4766(9) 0.4081(5) 0.039(4) Uani 1 1 d U
C15 C 0.7305(9) 0.4868(10) 0.4530(5) 0.050(4) Uani 1 1 d .
H15 H 0.7077 0.4654 0.4818 0.060 Uiso 1 1 calc R
C16 C 0.8223(9) 0.5265(10) 0.4585(5) 0.043(4) Uani 1 1 d U
C17 C 0.8855(8) 0.5340(11) 0.5099(5) 0.068(5) Uani 1 1 d .
H17A H 0.8484 0.5225 0.5371 0.102 Uiso 1 1 calc R
H17B H 0.9249 0.5915 0.5184 0.102 Uiso 1 1 calc R
H17C H 0.9234 0.4926 0.5070 0.102 Uiso 1 1 calc R
C18 C 0.9559(8) 0.6057(10) 0.4194(5) 0.056(5) Uani 1 1 d .
H18A H 0.9650 0.6280 0.3872 0.083 Uiso 1 1 calc R
H18B H 0.9937 0.5650 0.4249 0.083 Uiso 1 1 calc R
H18C H 0.9733 0.6527 0.4479 0.083 Uiso 1 1 calc R
C19 C 0.8560(10) 0.5615(11) 0.4167(6) 0.057(5) Uani 1 1 d .
C20 C 0.7959(9) 0.5598(12) 0.3737(6) 0.072(7) Uani 1 1 d .
H20 H 0.8165 0.5889 0.3467 0.086 Uiso 1 1 calc R
C21 C 0.7020(8) 0.5149(10) 0.3684(5) 0.040(4) Uani 1 1 d .
C22 C 0.6634(9) 0.5041(11) 0.2789(6) 0.056(5) Uani 1 1 d .
H22 H 0.7033 0.4669 0.2758 0.067 Uiso 1 1 calc R
C23 C 0.6247(9) 0.5339(11) 0.2344(6) 0.051(4) Uani 1 1 d .
C24 C 0.6323(10) 0.5086(12) 0.1849(6) 0.073(6) Uani 1 1 d .
H24 H 0.6628 0.4666 0.1734 0.087 Uiso 1 1 calc R
C25 C 0.5878(11) 0.5548(11) 0.1546(6) 0.061(5) Uani 1 1 d .
H25 H 0.5815 0.5510 0.1183 0.073 Uiso 1 1 calc R
C26 C 0.5532(9) 0.6089(12) 0.1879(6) 0.053(5) Uani 1 1 d .
C27 C 0.5084(10) 0.6799(11) 0.1731(6) 0.059(5) Uani 1 1 d .
C28 C 0.5894(11) 0.7574(12) 0.1701(6) 0.101(7) Uani 1 1 d .
H28A H 0.5647 0.8041 0.1586 0.151 Uiso 1 1 calc R
H28B H 0.6275 0.7398 0.1459 0.151 Uiso 1 1 calc R
H28C H 0.6264 0.7764 0.2041 0.151 Uiso 1 1 calc R
C29 C 0.4490(11) 0.6509(13) 0.1190(5) 0.104(8) Uani 1 1 d .
H29A H 0.3891 0.6164 0.1224 0.156 Uiso 1 1 calc R
H29B H 0.4795 0.6171 0.0973 0.156 Uiso 1 1 calc R
H29C H 0.4410 0.7010 0.1033 0.156 Uiso 1 1 calc R
C30 C 0.4520(9) 0.7117(11) 0.2097(5) 0.050(5) Uani 1 1 d .
C31 C 0.3844(9) 0.7582(10) 0.2009(6) 0.053(4) Uani 1 1 d U
H31 H 0.3601 0.7671 0.1677 0.063 Uiso 1 1 calc R
C32 C 0.3583(9) 0.7884(11) 0.2439(6) 0.063(5) Uani 1 1 d .
H32 H 0.3159 0.8227 0.2481 0.076 Uiso 1 1 calc R
C33 C 0.4095(10) 0.7565(11) 0.2809(5) 0.051(4) Uani 1 1 d .
C34 C 0.4090(8) 0.7710(10) 0.3347(6) 0.056(5) Uani 1 1 d .
H34 H 0.3777 0.8109 0.3481 0.067 Uiso 1 1 calc R
C35 C 0.4691(9) 0.7607(10) 0.4193(5) 0.046(3) Uani 1 1 d U
C36 C 0.5234(9) 0.8433(10) 0.4347(5) 0.051(3) Uani 1 1 d U
H36 H 0.5405 0.8777 0.4093 0.061 Uiso 1 1 calc R
C37 C 0.5527(9) 0.8757(10) 0.4855(5) 0.051(3) Uani 1 1 d U
C38 C 0.6120(10) 0.9657(10) 0.4969(6) 0.079(5) Uani 1 1 d U
H38A H 0.5827 1.0016 0.5180 0.119 Uiso 1 1 calc R
H38B H 0.6196 0.9883 0.4646 0.119 Uiso 1 1 calc R
H38C H 0.6719 0.9652 0.5153 0.119 Uiso 1 1 calc R
C39 C 0.5748(10) 0.8597(10) 0.5773(5) 0.073(5) Uani 1 1 d .
H39A H 0.5635 0.8136 0.5982 0.110 Uiso 1 1 calc R
H39B H 0.5438 0.9037 0.5887 0.110 Uiso 1 1 calc R
H39C H 0.6406 0.8844 0.5812 0.110 Uiso 1 1 calc R
C40 C 0.5385(9) 0.8251(10) 0.5219(5) 0.049(3) Uani 1 1 d U
C41 C 0.4870(9) 0.7439(10) 0.5080(5) 0.053(3) Uani 1 1 d U
H41 H 0.4766 0.7089 0.5340 0.063 Uiso 1 1 calc R
C42 C 0.4493(9) 0.7102(10) 0.4582(5) 0.047(3) Uani 1 1 d U
C43 C 0.3860(15) 0.4472(16) 0.2575(10) 0.140(11) Uani 1 1 d .
H43A H 0.3619 0.4090 0.2816 0.168 Uiso 1 1 calc R
H43B H 0.4496 0.4435 0.2553 0.168 Uiso 1 1 calc R
C44 C 0.3303(15) 0.4213(16) 0.2070(9) 0.133(9) Uani 1 1 d .
H44A H 0.3023 0.3595 0.2009 0.160 Uiso 1 1 calc R
H44B H 0.3662 0.4366 0.1795 0.160 Uiso 1 1 calc R
C45 C 0.2604(13) 0.4718(14) 0.2112(9) 0.134(10) Uani 1 1 d .
H45A H 0.2459 0.4930 0.1784 0.161 Uiso 1 1 calc R
H45B H 0.2037 0.4357 0.2188 0.161 Uiso 1 1 calc R
C46 C 0.2965(11) 0.5437(14) 0.2525(6) 0.086(7) Uani 1 1 d .
H46A H 0.3056 0.5985 0.2387 0.103 Uiso 1 1 calc R
H46B H 0.2551 0.5439 0.2783 0.103 Uiso 1 1 calc R
C47 C 0.6887(10) 0.7234(12) 0.4262(6) 0.082(4) Uani 1 1 d U
H47A H 0.6978 0.6677 0.4344 0.099 Uiso 1 1 calc R
H47B H 0.6443 0.7410 0.4467 0.099 Uiso 1 1 calc R
C48 C 0.7780(11) 0.7893(13) 0.4363(6) 0.092(4) Uani 1 1 d U
H48A H 0.7898 0.8187 0.4720 0.110 Uiso 1 1 calc R
H48B H 0.8294 0.7629 0.4304 0.110 Uiso 1 1 calc R
C49 C 0.7665(11) 0.8482(13) 0.4000(6) 0.094(4) Uani 1 1 d U
H49A H 0.8249 0.8697 0.3877 0.112 Uiso 1 1 calc R
H49B H 0.7471 0.8973 0.4167 0.112 Uiso 1 1 calc R
C50 C 0.6916(10) 0.7992(12) 0.3537(6) 0.082(4) Uani 1 1 d U
H50A H 0.6428 0.8300 0.3473 0.098 Uiso 1 1 calc R
H50B H 0.7187 0.7913 0.3221 0.098 Uiso 1 1 calc R
C101 C 0.7930(8) 0.8786(10) 0.0802(4) 0.042(3) Uani 1 1 d U
H101 H 0.7515 0.8279 0.0844 0.050 Uiso 1 1 calc R
C102 C 0.7842(9) 0.9598(12) 0.1038(5) 0.048(3) Uani 1 1 d U
C103 C 0.7188(9) 0.9782(13) 0.1309(5) 0.059(6) Uani 1 1 d .
H103 H 0.6689 0.9390 0.1397 0.071 Uiso 1 1 calc R
C104 C 0.7411(10) 1.0698(13) 0.1435(5) 0.063(5) Uani 1 1 d .
H104 H 0.7104 1.1032 0.1634 0.075 Uiso 1 1 calc R
C105 C 0.8184(10) 1.0995(12) 0.1198(5) 0.052(5) Uani 1 1 d .
C106 C 0.8688(11) 1.1912(11) 0.1217(6) 0.053(4) Uani 1 1 d .
C107 C 0.8629(9) 1.2127(11) 0.0650(5) 0.061(5) Uani 1 1 d .
H10A H 0.7987 1.2012 0.0493 0.092 Uiso 1 1 calc R
H10B H 0.8944 1.1773 0.0451 0.092 Uiso 1 1 calc R
H10C H 0.8918 1.2728 0.0655 0.092 Uiso 1 1 calc R
C108 C 0.8269(11) 1.2520(12) 0.1529(6) 0.095(6) Uani 1 1 d .
H10D H 0.7639 1.2472 0.1368 0.142 Uiso 1 1 calc R
H10E H 0.8625 1.3104 0.1542 0.142 Uiso 1 1 calc R
H10F H 0.8271 1.2377 0.1877 0.142 Uiso 1 1 calc R
C109 C 0.9666(10) 1.2003(9) 0.1424(5) 0.044(3) Uani 1 1 d U
C110 C 1.0220(10) 1.2535(10) 0.1861(5) 0.057(3) Uani 1 1 d U
H110 H 1.0032 1.2937 0.2084 0.068 Uiso 1 1 calc R
C111 C 1.1074(11) 1.2370(10) 0.1908(5) 0.059(3) Uani 1 1 d U
H111 H 1.1574 1.2628 0.2171 0.071 Uiso 1 1 calc R
C112 C 1.1073(10) 1.1753(9) 0.1497(5) 0.047(3) Uani 1 1 d U
C113 C 1.1729(9) 1.1300(9) 0.1362(5) 0.042(3) Uani 1 1 d U
H113 H 1.2310 1.1425 0.1572 0.051 Uiso 1 1 calc R
C114 C 1.2247(8) 1.0249(10) 0.0914(5) 0.046(3) Uani 1 1 d U
C115 C 1.2622(8) 1.0201(10) 0.0501(5) 0.044(3) Uani 1 1 d U
H115 H 1.2428 1.0493 0.0234 0.053 Uiso 1 1 calc R
C116 C 1.3286(9) 0.9753(11) 0.0424(5) 0.052(3) Uani 1 1 d U
C117 C 1.3683(9) 0.9727(12) -0.0068(6) 0.083(6) Uani 1 1 d .
H11A H 1.4071 1.0286 -0.0085 0.125 Uiso 1 1 calc R
H11B H 1.3187 0.9576 -0.0361 0.125 Uiso 1 1 calc R
H11C H 1.4049 0.9301 -0.0079 0.125 Uiso 1 1 calc R
C118 C 1.4425(9) 0.8985(12) 0.0795(6) 0.088(8) Uani 1 1 d .
H11D H 1.4264 0.8550 0.0492 0.133 Uiso 1 1 calc R
H11E H 1.4539 0.8718 0.1102 0.133 Uiso 1 1 calc R
H11F H 1.4976 0.9408 0.0764 0.133 Uiso 1 1 calc R
C119 C 1.3648(9) 0.9415(11) 0.0838(5) 0.057(3) Uani 1 1 d U
C120 C 1.3243(9) 0.9440(10) 0.1266(5) 0.053(3) Uani 1 1 d U
H120 H 1.3459 0.9172 0.1541 0.064 Uiso 1 1 calc R
C121 C 1.2530(9) 0.9833(10) 0.1324(5) 0.052(3) Uani 1 1 d U
C122 C 1.2573(8) 1.0010(9) 0.2211(5) 0.048(4) Uani 1 1 d .
H122 H 1.3147 1.0401 0.2240 0.058 Uiso 1 1 calc R
C123 C 1.2270(9) 0.9752(10) 0.2663(5) 0.047(3) Uani 1 1 d U
C124 C 1.2638(10) 0.9996(10) 0.3177(5) 0.060(3) Uani 1 1 d U
H124 H 1.3180 1.0420 0.3310 0.072 Uiso 1 1 calc R
C125 C 1.2086(9) 0.9520(10) 0.3459(5) 0.056(3) Uani 1 1 d U
H125 H 1.2155 0.9579 0.3822 0.067 Uiso 1 1 calc R
C126 C 1.1405(9) 0.8930(10) 0.3118(5) 0.047(3) Uani 1 1 d U
C127 C 1.0744(9) 0.8135(10) 0.3233(5) 0.041(4) Uani 1 1 d U
C128 C 1.1232(9) 0.7422(11) 0.3224(5) 0.072(6) Uani 1 1 d .
H12A H 1.0823 0.6905 0.3292 0.107 Uiso 1 1 calc R
H12B H 1.1777 0.7580 0.3487 0.107 Uiso 1 1 calc R
H12C H 1.1413 0.7316 0.2886 0.107 Uiso 1 1 calc R
C129 C 1.0554(10) 0.8347(11) 0.3780(5) 0.073(6) Uani 1 1 d .
H12D H 1.0201 0.8783 0.3788 0.109 Uiso 1 1 calc R
H12E H 1.1134 0.8560 0.4013 0.109 Uiso 1 1 calc R
H12F H 1.0206 0.7833 0.3888 0.109 Uiso 1 1 calc R
C130 C 0.9847(9) 0.7861(11) 0.2897(5) 0.048(5) Uani 1 1 d .
C131 C 0.9049(11) 0.7450(11) 0.3007(6) 0.068(6) Uani 1 1 d .
H131 H 0.8933 0.7366 0.3342 0.081 Uiso 1 1 calc R
C132 C 0.8419(10) 0.7165(11) 0.2569(6) 0.066(5) Uani 1 1 d .
H132 H 0.7805 0.6852 0.2543 0.079 Uiso 1 1 calc R
C133 C 0.8881(9) 0.7439(9) 0.2167(5) 0.041(4) Uani 1 1 d .
C134 C 0.8531(9) 0.7286(10) 0.1617(5) 0.049(4) Uani 1 1 d .
C135 C 0.8830(10) 0.7403(11) 0.0792(5) 0.059(3) Uani 1 1 d U
C136 C 0.8920(9) 0.6593(11) 0.0633(5) 0.060(3) Uani 1 1 d U
H136 H 0.9058 0.6274 0.0898 0.072 Uiso 1 1 calc R
C137 C 0.8832(10) 0.6174(12) 0.0124(6) 0.066(4) Uani 1 1 d U
C138 C 0.8827(13) 0.5269(12) -0.0044(7) 0.127(8) Uani 1 1 d U
H13A H 0.9262 0.5242 -0.0284 0.191 Uiso 1 1 calc R
H13B H 0.8213 0.4964 -0.0214 0.191 Uiso 1 1 calc R
H13C H 0.9002 0.5004 0.0255 0.191 Uiso 1 1 calc R
C139 C 0.8664(12) 0.6434(12) -0.0809(6) 0.109(7) Uani 1 1 d .
H13D H 0.9230 0.6280 -0.0878 0.164 Uiso 1 1 calc R
H13E H 0.8561 0.6890 -0.1004 0.164 Uiso 1 1 calc R
H13F H 0.8150 0.5937 -0.0912 0.164 Uiso 1 1 calc R
C140 C 0.8742(11) 0.6737(12) -0.0242(6) 0.068(4) Uani 1 1 d U
C141 C 0.8658(9) 0.7572(11) -0.0109(5) 0.060(3) Uani 1 1 d U
H141 H 0.8577 0.7918 -0.0368 0.072 Uiso 1 1 calc R
C142 C 0.8693(9) 0.7901(11) 0.0413(6) 0.055(3) Uani 1 1 d U
C143 C 1.0123(14) 1.0485(16) 0.2509(8) 0.136(5) Uani 1 1 d U
H14A H 1.0204 1.0900 0.2263 0.163 Uiso 1 1 calc R
H14B H 1.0729 1.0505 0.2704 0.163 Uiso 1 1 calc R
C144 C 0.9541(14) 1.0684(16) 0.2840(8) 0.148(5) Uani 1 1 d U
H14C H 0.9849 1.0726 0.3196 0.177 Uiso 1 1 calc R
H14D H 0.9433 1.1250 0.2791 0.177 Uiso 1 1 calc R
C145 C 0.8724(13) 1.0118(15) 0.2779(8) 0.137(5) Uani 1 1 d DU
H14E H 0.8204 1.0371 0.2679 0.164 Uiso 1 1 calc R
H14F H 0.8630 0.9832 0.3085 0.164 Uiso 1 1 calc R
C146 C 0.8910(14) 0.9571(15) 0.2361(8) 0.134(5) Uani 1 1 d DU
H14G H 0.8736 0.8978 0.2432 0.160 Uiso 1 1 calc R
H14H H 0.8505 0.9612 0.2047 0.160 Uiso 1 1 calc R
C147 C 1.1239(10) 0.7819(12) 0.0718(5) 0.069(4) Uani 1 1 d U
H14I H 1.0632 0.7642 0.0501 0.082 Uiso 1 1 calc R
H14J H 1.1562 0.8377 0.0641 0.082 Uiso 1 1 calc R
C148 C 1.1772(11) 0.7179(13) 0.0636(6) 0.085(4) Uani 1 1 d U
H14K H 1.1612 0.6887 0.0278 0.102 Uiso 1 1 calc R
H14L H 1.2434 0.7451 0.0702 0.102 Uiso 1 1 calc R
C149 C 1.1553(11) 0.6583(12) 0.0986(6) 0.083(4) Uani 1 1 d U
H14M H 1.2082 0.6345 0.1092 0.100 Uiso 1 1 calc R
H14N H 1.1029 0.6111 0.0826 0.100 Uiso 1 1 calc R
C150 C 1.1304(11) 0.7114(12) 0.1461(6) 0.075(4) Uani 1 1 d U
H15A H 1.0747 0.6796 0.1573 0.090 Uiso 1 1 calc R
H15B H 1.1813 0.7255 0.1752 0.090 Uiso 1 1 calc R
C200 C 0.6161(16) 0.9453(19) 0.2717(9) 0.183(6) Uani 1 1 d DU
H20A H 0.6743 0.9458 0.2587 0.220 Uiso 1 1 calc R
H20B H 0.5775 0.8866 0.2660 0.220 Uiso 1 1 calc R
C201 C 0.5684(17) 1.0049(19) 0.2497(9) 0.179(6) Uani 1 1 d DU
H20C H 0.6127 1.0523 0.2398 0.215 Uiso 1 1 calc R
H20D H 0.5247 0.9756 0.2187 0.215 Uiso 1 1 calc R
C202 C 0.5236(16) 1.035(2) 0.2855(9) 0.176(6) Uani 1 1 d U
H20E H 0.4588 1.0032 0.2790 0.211 Uiso 1 1 calc R
H20F H 0.5261 1.0956 0.2841 0.211 Uiso 1 1 calc R
C203 C 0.5662(17) 1.024(2) 0.3350(9) 0.181(6) Uani 1 1 d U
H20G H 0.5919 1.0797 0.3564 0.217 Uiso 1 1 calc R
H20H H 0.5211 0.9893 0.3527 0.217 Uiso 1 1 calc R
C300 C 0.0237(15) 0.4978(19) 0.1751(9) 0.160(6) Uani 1 1 d U
H30A H 0.0733 0.5337 0.1609 0.192 Uiso 1 1 calc R
H30B H 0.0292 0.4381 0.1697 0.192 Uiso 1 1 calc R
C301 C 0.0285(16) 0.5263(19) 0.2280(9) 0.172(6) Uani 1 1 d U
H30C H 0.0521 0.4867 0.2488 0.206 Uiso 1 1 calc R
H30D H 0.0703 0.5834 0.2376 0.206 Uiso 1 1 calc R
C302 C -0.0561(16) 0.5295(19) 0.2369(9) 0.170(6) Uani 1 1 d U
H30E H -0.0563 0.5882 0.2514 0.204 Uiso 1 1 calc R
H30F H -0.0749 0.4913 0.2621 0.204 Uiso 1 1 calc R
C303 C -0.1209(17) 0.5033(19) 0.1887(9) 0.165(6) Uani 1 1 d U
H30G H -0.1601 0.4458 0.1876 0.198 Uiso 1 1 calc R
H30H H -0.1598 0.5441 0.1837 0.198 Uiso 1 1 calc R
C400 C 0.569(2) 0.189(2) 0.1898(17) 0.274(9) Uani 1 1 d U
H40A H 0.6271 0.1718 0.1861 0.329 Uiso 1 1 calc R
H40B H 0.5503 0.1724 0.2222 0.329 Uiso 1 1 calc R
C401 C 0.504(2) 0.149(2) 0.1495(16) 0.271(9) Uani 1 1 d U
H40C H 0.5235 0.1582 0.1160 0.325 Uiso 1 1 calc R
H40D H 0.4831 0.0874 0.1507 0.325 Uiso 1 1 calc R
C402 C 0.440(2) 0.192(2) 0.1599(16) 0.271(9) Uani 1 1 d U
H40E H 0.4059 0.1674 0.1863 0.325 Uiso 1 1 calc R
H40F H 0.3958 0.1898 0.1286 0.325 Uiso 1 1 calc R
C403 C 0.491(2) 0.278(2) 0.1783(15) 0.274(9) Uani 1 1 d U
H40G H 0.4848 0.3143 0.1514 0.328 Uiso 1 1 calc R
H40H H 0.4680 0.3009 0.2087 0.328 Uiso 1 1 calc R
C500 C 0.728(2) 0.253(3) 0.3028(18) 0.279(9) Uani 1 1 d U
H50C H 0.6907 0.2276 0.2692 0.335 Uiso 1 1 calc R
H50D H 0.6915 0.2446 0.3307 0.335 Uiso 1 1 calc R
C501 C 0.808(2) 0.225(2) 0.3111(15) 0.276(9) Uani 1 1 d U
H50E H 0.7979 0.1797 0.3329 0.332 Uiso 1 1 calc R
H50F H 0.8193 0.1997 0.2777 0.332 Uiso 1 1 calc R
C502 C 0.885(2) 0.286(2) 0.3336(16) 0.273(9) Uani 1 1 d DU
H50G H 0.9354 0.2836 0.3140 0.328 Uiso 1 1 calc R
H50H H 0.9037 0.2763 0.3691 0.328 Uiso 1 1 calc R
C503 C 0.861(2) 0.369(2) 0.3337(16) 0.275(9) Uani 1 1 d DU
H50I H 0.8584 0.3966 0.3685 0.330 Uiso 1 1 calc R
H50J H 0.9005 0.4087 0.3158 0.330 Uiso 1 1 calc R
N1 N 0.3921(6) 0.6265(8) 0.4456(3) 0.035(3) Uani 1 1 d .
N2 N 0.2856(7) 0.4665(7) 0.4042(4) 0.037(3) Uani 1 1 d .
N3 N 0.3979(8) 0.3514(8) 0.3796(4) 0.038(3) Uani 1 1 d .
N4 N 0.5796(9) 0.4285(11) 0.4035(5) 0.068(5) Uani 1 1 d .
N5 N 0.6429(7) 0.5289(9) 0.3243(5) 0.056(4) Uani 1 1 d .
N6 N 0.5760(7) 0.5937(8) 0.2367(4) 0.048(3) Uani 1 1 d .
N7 N 0.4670(7) 0.7143(8) 0.2623(4) 0.038(3) Uani 1 1 d .
N8 N 0.4523(6) 0.7288(7) 0.3669(4) 0.039(3) Uani 1 1 d .
N101 N 0.8560(6) 0.8747(8) 0.0538(4) 0.039(3) Uani 1 1 d U
N102 N 0.8431(7) 1.0336(10) 0.0950(4) 0.050(3) Uani 1 1 d U
N103 N 1.0207(7) 1.1499(7) 0.1218(4) 0.043(3) Uani 1 1 d U
N104 N 1.1566(6) 1.0735(7) 0.0973(4) 0.032(2) Uani 1 1 d U
N105 N 1.2093(7) 0.9733(8) 0.1755(4) 0.048(3) Uani 1 1 d .
N106 N 1.1493(7) 0.9055(8) 0.2637(4) 0.045(3) Uani 1 1 d U
N107 N 0.9784(7) 0.7880(8) 0.2366(4) 0.045(3) Uani 1 1 d .
N108 N 0.9061(7) 0.7729(8) 0.1334(4) 0.051(4) Uani 1 1 d .
O1 O 0.4821(5) 0.5449(6) 0.3798(3) 0.045(3) Uani 1 1 d .
O2 O 0.4324(5) 0.4350(5) 0.4971(3) 0.031(2) Uani 1 1 d .
O3 O 0.3840(8) 0.5282(9) 0.2744(4) 0.083(4) Uani 1 1 d .
O4 O 0.6568(6) 0.7188(8) 0.3702(4) 0.076(3) Uani 1 1 d U
O5 O 1.0122(5) 0.9573(6) 0.1214(3) 0.039(2) Uani 1 1 d .
O6 O 0.9622(5) 1.0608(6) 0.0008(3) 0.040(2) Uani 1 1 d .
O7 O 0.9754(9) 0.9712(10) 0.2261(5) 0.108(4) Uani 1 1 d U
O8 O 1.1153(6) 0.7860(7) 0.1268(3) 0.066(3) Uani 1 1 d U
O200 O 0.6311(12) 0.9851(15) 0.3272(7) 0.189(6) Uani 1 1 d U
O300 O -0.0603(11) 0.5045(12) 0.1520(6) 0.160(5) Uani 1 1 d U
O400 O 0.5837(15) 0.2763(16) 0.1916(11) 0.281(9) Uani 1 1 d U
O500 O 0.7693(16) 0.3319(18) 0.3037(12) 0.277(8) Uani 1 1 d U
Sm1 Sm 0.52519(5) 0.62167(5) 0.31858(3) 0.0418(2) Uani 1 1 d .
Sm2 Sm 1.05005(5) 0.87912(5) 0.18125(2) 0.0395(2) Uani 1 1 d .
U1 U 0.45128(3) 0.48807(4) 0.436223(18) 0.03611(18) Uani 1 1 d .
U2 U 0.98445(3) 1.01234(4) 0.063677(18) 0.03776(18) Uani 1 1 d U
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'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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
N1 C1 C2 120.8(14) . .
N1 C1 H1 119.6 . .
C2 C1 H1 119.6 . .
N2 C2 C1 121.7(12) . .
N2 C2 C3 108.9(14) . .
C1 C2 C3 129.2(15) . .
C4 C3 C2 107.2(14) . .
C4 C3 H3 126.4 . .
C2 C3 H3 126.4 . .
C3 C4 C5 106.1(14) . .
C3 C4 H4 127.0 . .
C5 C4 H4 127.0 . .
N2 C5 C4 108.6(15) . .
N2 C5 C6 122.7(12) . .
C4 C5 C6 128.4(15) . .
C5 C6 C9 109.5(13) . .
C5 C6 C8 113.1(13) . .
C9 C6 C8 108.9(11) . .
C5 C6 C7 112.7(12) . .
C9 C6 C7 106.9(14) . .
C8 C6 C7 105.4(11) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C10 C9 N3 108.4(14) . .
C10 C9 C6 133.7(15) . .
N3 C9 C6 117.8(14) . .
C9 C10 C11 107.7(16) . .
C9 C10 H10 126.2 . .
C11 C10 H10 126.2 . .
C12 C11 C10 106.6(15) . .
C12 C11 H11 126.7 . .
C10 C11 H11 126.7 . .
N3 C12 C11 111.1(15) . .
N3 C12 C13 120.3(15) . .
C11 C12 C13 128.6(18) . .
N4 C13 C12 119.0(18) . .
N4 C13 H13 120.5 . .
C12 C13 H13 120.5 . .
C21 C14 C15 117.6(13) . .
C21 C14 N4 121.5(12) . .
C15 C14 N4 121.0(12) . .
C14 C15 C16 123.8(13) . .
C14 C15 H15 118.1 . .
C16 C15 H15 118.1 . .
C15 C16 C19 118.5(12) . .
C15 C16 C17 120.5(13) . .
C19 C16 C17 121.0(13) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C19 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C20 C19 C16 118.6(13) . .
C20 C19 C18 119.4(13) . .
C16 C19 C18 121.9(12) . .
C19 C20 C21 121.2(13) . .
C19 C20 H20 119.4 . .
C21 C20 H20 119.4 . .
C14 C21 C20 119.8(12) . .
C14 C21 N5 123.8(12) . .
C20 C21 N5 115.2(11) . .
N5 C22 C23 119.3(14) . .
N5 C22 H22 120.4 . .
C23 C22 H22 120.4 . .
N6 C23 C24 110.5(14) . .
N6 C23 C22 123.2(15) . .
C24 C23 C22 126.3(17) . .
C23 C24 C25 107.4(16) . .
C23 C24 H24 126.3 . .
C25 C24 H24 126.3 . .
C24 C25 C26 106.5(14) . .
C24 C25 H25 126.8 . .
C26 C25 H25 126.8 . .
N6 C26 C25 108.2(14) . .
N6 C26 C27 125.4(16) . .
C25 C26 C27 126.0(14) . .
C30 C27 C26 116.8(13) . .
C30 C27 C29 109.2(12) . .
C26 C27 C29 109.3(15) . .
C30 C27 C28 106.6(15) . .
C26 C27 C28 105.6(12) . .
C29 C27 C28 109.1(13) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N7 C30 C31 104.3(12) . .
N7 C30 C27 125.7(13) . .
C31 C30 C27 129.1(13) . .
C32 C31 C30 113.2(13) . .
C32 C31 H31 123.4 . .
C30 C31 H31 123.4 . .
C31 C32 C33 101.8(14) . .
C31 C32 H32 129.1 . .
C33 C32 H32 129.1 . .
N7 C33 C32 114.0(12) . .
N7 C33 C34 120.3(13) . .
C32 C33 C34 125.5(16) . .
N8 C34 C33 121.0(14) . .
N8 C34 H34 119.5 . .
C33 C34 H34 119.5 . .
C36 C35 N8 117.8(13) . .
C36 C35 C42 117.3(13) . .
N8 C35 C42 123.8(14) . .
C37 C36 C35 121.7(14) . .
C37 C36 H36 119.1 . .
C35 C36 H36 119.1 . .
C40 C37 C36 120.1(15) . .
C40 C37 C38 122.8(13) . .
C36 C37 C38 116.5(13) . .
C37 C38 H38A 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C37 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C40 C39 H39A 109.5 . .
C40 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C40 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C37 C40 C41 119.0(13) . .
C37 C40 C39 120.1(14) . .
C41 C40 C39 120.9(13) . .
C40 C41 C42 123.2(14) . .
C40 C41 H41 118.4 . .
C42 C41 H41 118.4 . .
C41 C42 C35 118.1(14) . .
C41 C42 N1 121.5(13) . .
C35 C42 N1 120.4(12) . .
O3 C43 C44 108.7(17) . .
O3 C43 H43A 110.0 . .
C44 C43 H43A 110.0 . .
O3 C43 H43B 110.0 . .
C44 C43 H43B 110.0 . .
H43A C43 H43B 108.3 . .
C43 C44 C45 101(2) . .
C43 C44 H44A 111.5 . .
C45 C44 H44A 111.5 . .
C43 C44 H44B 111.5 . .
C45 C44 H44B 111.5 . .
H44A C44 H44B 109.4 . .
C46 C45 C44 108.7(17) . .
C46 C45 H45A 109.9 . .
C44 C45 H45A 109.9 . .
C46 C45 H45B 109.9 . .
C44 C45 H45B 109.9 . .
H45A C45 H45B 108.3 . .
O3 C46 C45 103.2(16) . .
O3 C46 H46A 111.1 . .
C45 C46 H46A 111.1 . .
O3 C46 H46B 111.1 . .
C45 C46 H46B 111.1 . .
H46A C46 H46B 109.1 . .
O4 C47 C48 104.2(13) . .
O4 C47 H47A 110.9 . .
C48 C47 H47A 110.9 . .
O4 C47 H47B 110.9 . .
C48 C47 H47B 110.9 . .
H47A C47 H47B 108.9 . .
C49 C48 C47 104.4(13) . .
C49 C48 H48A 110.9 . .
C47 C48 H48A 110.9 . .
C49 C48 H48B 110.9 . .
C47 C48 H48B 110.9 . .
H48A C48 H48B 108.9 . .
C48 C49 C50 108.0(16) . .
C48 C49 H49A 110.1 . .
C50 C49 H49A 110.1 . .
C48 C49 H49B 110.1 . .
C50 C49 H49B 110.1 . .
H49A C49 H49B 108.4 . .
O4 C50 C49 103.5(13) . .
O4 C50 H50A 111.1 . .
C49 C50 H50A 111.1 . .
O4 C50 H50B 111.1 . .
C49 C50 H50B 111.1 . .
H50A C50 H50B 109.0 . .
N101 C101 C102 120.0(14) . .
N101 C101 H101 120.0 . .
C102 C101 H101 120.0 . .
C103 C102 N102 111.4(16) . .
C103 C102 C101 129.3(17) . .
N102 C102 C101 119.0(14) . .
C102 C103 C104 105.7(14) . .
C102 C103 H103 127.1 . .
C104 C103 H103 127.1 . .
C105 C104 C103 105.6(15) . .
C105 C104 H104 127.2 . .
C103 C104 H104 127.2 . .
N102 C105 C104 110.3(16) . .
N102 C105 C106 123.1(15) . .
C104 C105 C106 126.5(17) . .
C109 C106 C105 108.7(13) . .
C109 C106 C108 111.7(14) . .
C105 C106 C108 111.9(14) . .
C109 C106 C107 108.0(11) . .
C105 C106 C107 108.1(13) . .
C108 C106 C107 108.3(13) . .
C106 C107 H10A 109.5 . .
C106 C107 H10B 109.5 . .
H10A C107 H10B 109.5 . .
C106 C107 H10C 109.5 . .
H10A C107 H10C 109.5 . .
H10B C107 H10C 109.5 . .
C106 C108 H10D 109.5 . .
C106 C108 H10E 109.5 . .
H10D C108 H10E 109.5 . .
C106 C108 H10F 109.5 . .
H10D C108 H10F 109.5 . .
H10E C108 H10F 109.5 . .
N103 C109 C110 106.5(13) . .
N103 C109 C106 123.3(13) . .
C110 C109 C106 130.0(15) . .
C111 C110 C109 108.6(15) . .
C111 C110 H110 125.7 . .
C109 C110 H110 125.7 . .
C110 C111 C112 107.5(14) . .
C110 C111 H111 126.2 . .
C112 C111 H111 126.2 . .
N103 C112 C111 108.8(13) . .
N103 C112 C113 117.6(13) . .
C111 C112 C113 133.1(14) . .
N104 C113 C112 122.3(13) . .
N104 C113 H113 118.9 . .
C112 C113 H113 118.9 . .
C115 C114 C121 119.1(14) . .
C115 C114 N104 122.0(11) . .
C121 C114 N104 118.9(12) . .
C114 C115 C116 124.7(12) . .
C114 C115 H115 117.6 . .
C116 C115 H115 117.6 . .
C119 C116 C115 117.4(13) . .
C119 C116 C117 120.9(13) . .
C115 C116 C117 121.3(12) . .
C116 C117 H11A 109.5 . .
C116 C117 H11B 109.5 . .
H11A C117 H11B 109.5 . .
C116 C117 H11C 109.5 . .
H11A C117 H11C 109.5 . .
H11B C117 H11C 109.5 . .
C119 C118 H11D 109.5 . .
C119 C118 H11E 109.5 . .
H11D C118 H11E 109.5 . .
C119 C118 H11F 109.5 . .
H11D C118 H11F 109.5 . .
H11E C118 H11F 109.5 . .
C120 C119 C116 117.8(14) . .
C120 C119 C118 121.8(12) . .
C116 C119 C118 120.3(13) . .
C119 C120 C121 123.8(13) . .
C119 C120 H120 118.1 . .
C121 C120 H120 118.1 . .
C120 C121 N105 118.8(12) . .
C120 C121 C114 116.5(13) . .
N105 C121 C114 124.5(14) . .
N105 C122 C123 122.6(12) . .
N105 C122 H122 118.7 . .
C123 C122 H122 118.7 . .
C124 C123 C122 132.0(14) . .
C124 C123 N106 106.9(12) . .
C122 C123 N106 120.8(12) . .
C125 C124 C123 108.2(13) . .
C125 C124 H124 125.9 . .
C123 C124 H124 125.9 . .
C124 C125 C126 107.8(12) . .
C124 C125 H125 126.1 . .
C126 C125 H125 126.1 . .
N106 C126 C125 109.8(13) . .
N106 C126 C127 121.2(12) . .
C125 C126 C127 128.1(12) . .
C130 C127 C128 110.5(13) . .
C130 C127 C129 106.9(11) . .
C128 C127 C129 108.3(11) . .
C130 C127 C126 116.5(12) . .
C128 C127 C126 107.8(12) . .
C129 C127 C126 106.6(13) . .
C127 C128 H12A 109.5 . .
C127 C128 H12B 109.5 . .
H12A C128 H12B 109.5 . .
C127 C128 H12C 109.5 . .
H12A C128 H12C 109.5 . .
H12B C128 H12C 109.5 . .
C127 C129 H12D 109.5 . .
C127 C129 H12E 109.5 . .
H12D C129 H12E 109.5 . .
C127 C129 H12F 109.5 . .
H12D C129 H12F 109.5 . .
H12E C129 H12F 109.5 . .
C131 C130 N107 110.0(12) . .
C131 C130 C127 128.6(13) . .
N107 C130 C127 120.5(12) . .
C130 C131 C132 110.9(14) . .
C130 C131 H131 124.6 . .
C132 C131 H131 124.6 . .
C131 C132 C133 105.1(13) . .
C131 C132 H132 127.5 . .
C133 C132 H132 127.5 . .
N107 C133 C132 109.8(12) . .
N107 C133 C134 122.2(11) . .
C132 C133 C134 127.9(14) . .
N108 C134 C133 115.0(13) . .
C136 C135 C142 116.7(15) . .
C136 C135 N108 118.3(13) . .
C142 C135 N108 123.9(16) . .
C135 C136 C137 128.5(15) . .
C135 C136 H136 115.8 . .
C137 C136 H136 115.8 . .
C136 C137 C140 111.5(17) . .
C136 C137 C138 128.0(16) . .
C140 C137 C138 120.6(16) . .
C137 C138 H13A 109.5 . .
C137 C138 H13B 109.5 . .
H13A C138 H13B 109.5 . .
C137 C138 H13C 109.5 . .
H13A C138 H13C 109.5 . .
H13B C138 H13C 109.5 . .
C140 C139 H13D 109.5 . .
C140 C139 H13E 109.5 . .
H13D C139 H13E 109.5 . .
C140 C139 H13F 109.5 . .
H13D C139 H13F 109.5 . .
H13E C139 H13F 109.5 . .
C141 C140 C137 122.9(16) . .
C141 C140 C139 116.2(15) . .
C137 C140 C139 120.7(17) . .
C140 C141 C142 120.1(14) . .
C140 C141 H141 119.9 . .
C142 C141 H141 119.9 . .
C135 C142 C141 119.9(16) . .
C135 C142 N101 121.0(14) . .
C141 C142 N101 119.1(13) . .
O7 C143 C144 107.8(19) . .
O7 C143 H14A 110.1 . .
C144 C143 H14A 110.1 . .
O7 C143 H14B 110.1 . .
C144 C143 H14B 110.1 . .
H14A C143 H14B 108.5 . .
C145 C144 C143 115(2) . .
C145 C144 H14C 108.6 . .
C143 C144 H14C 108.6 . .
C145 C144 H14D 108.6 . .
C143 C144 H14D 108.6 . .
H14C C144 H14D 107.6 . .
C144 C145 C146 94.8(16) . .
C144 C145 H14E 112.8 . .
C146 C145 H14E 112.8 . .
C144 C145 H14F 112.8 . .
C146 C145 H14F 112.8 . .
H14E C145 H14F 110.2 . .
O7 C146 C145 117.7(18) . .
O7 C146 H14G 107.9 . .
C145 C146 H14G 107.9 . .
O7 C146 H14H 107.9 . .
C145 C146 H14H 107.9 . .
H14G C146 H14H 107.2 . .
C148 C147 O8 103.9(12) . .
C148 C147 H14I 111.0 . .
O8 C147 H14I 111.0 . .
C148 C147 H14J 111.0 . .
O8 C147 H14J 111.0 . .
H14I C147 H14J 109.0 . .
C149 C148 C147 106.9(14) . .
C149 C148 H14K 110.3 . .
C147 C148 H14K 110.3 . .
C149 C148 H14L 110.3 . .
C147 C148 H14L 110.3 . .
H14K C148 H14L 108.6 . .
C148 C149 C150 105.0(16) . .
C148 C149 H14M 110.7 . .
C150 C149 H14M 110.7 . .
C148 C149 H14N 110.7 . .
C150 C149 H14N 110.7 . .
H14M C149 H14N 108.8 . .
O8 C150 C149 103.5(12) . .
O8 C150 H15A 111.1 . .
C149 C150 H15A 111.1 . .
O8 C150 H15B 111.1 . .
C149 C150 H15B 111.1 . .
H15A C150 H15B 109.0 . .
C201 C200 O200 98(2) . .
C201 C200 H20A 112.1 . .
O200 C200 H20A 112.1 . .
C201 C200 H20B 112.1 . .
O200 C200 H20B 112.1 . .
H20A C200 H20B 109.8 . .
C202 C201 C200 108(2) . .
C202 C201 H20C 110.2 . .
C200 C201 H20C 110.2 . .
C202 C201 H20D 110.2 . .
C200 C201 H20D 110.2 . .
H20C C201 H20D 108.5 . .
C201 C202 C203 109(2) . .
C201 C202 H20E 110.0 . .
C203 C202 H20E 110.0 . .
C201 C202 H20F 110.0 . .
C203 C202 H20F 110.0 . .
H20E C202 H20F 108.4 . .
O200 C203 C202 107(2) . .
O200 C203 H20G 110.3 . .
C202 C203 H20G 110.3 . .
O200 C203 H20H 110.3 . .
C202 C203 H20H 110.3 . .
H20G C203 H20H 108.6 . .
O300 C300 C301 106(2) . .
O300 C300 H30A 110.6 . .
C301 C300 H30A 110.6 . .
O300 C300 H30B 110.6 . .
C301 C300 H30B 110.6 . .
H30A C300 H30B 108.7 . .
C302 C301 C300 108(2) . .
C302 C301 H30C 110.1 . .
C300 C301 H30C 110.1 . .
C302 C301 H30D 110.1 . .
C300 C301 H30D 110.1 . .
H30C C301 H30D 108.4 . .
C301 C302 C303 110(2) . .
C301 C302 H30E 109.7 . .
C303 C302 H30E 109.7 . .
C301 C302 H30F 109.7 . .
C303 C302 H30F 109.7 . .
H30E C302 H30F 108.2 . .
O300 C303 C302 101(2) . .
O300 C303 H30G 111.5 . .
C302 C303 H30G 111.5 . .
O300 C303 H30H 111.5 . .
C302 C303 H30H 111.5 . .
H30G C303 H30H 109.3 . .
C401 C400 O400 110(3) . .
C401 C400 H40A 109.7 . .
O400 C400 H40A 109.7 . .
C401 C400 H40B 109.7 . .
O400 C400 H40B 109.7 . .
H40A C400 H40B 108.2 . .
C402 C401 C400 97(4) . .
C402 C401 H40C 112.3 . .
C400 C401 H40C 112.3 . .
C402 C401 H40D 112.3 . .
C400 C401 H40D 112.3 . .
H40C C401 H40D 109.9 . .
C401 C402 C403 104(3) . .
C401 C402 H40E 110.9 . .
C403 C402 H40E 110.9 . .
C401 C402 H40F 110.9 . .
C403 C402 H40F 110.9 . .
H40E C402 H40F 108.9 . .
O400 C403 C402 108(3) . .
O400 C403 H40G 110.1 . .
C402 C403 H40G 110.1 . .
O400 C403 H40H 110.1 . .
C402 C403 H40H 110.1 . .
H40G C403 H40H 108.4 . .
O500 C500 C501 95(3) . .
O500 C500 H50C 112.7 . .
C501 C500 H50C 112.7 . .
O500 C500 H50D 112.7 . .
C501 C500 H50D 112.7 . .
H50C C500 H50D 110.2 . .
C502 C501 C500 116(4) . .
C502 C501 H50E 108.3 . .
C500 C501 H50E 108.3 . .
C502 C501 H50F 108.3 . .
C500 C501 H50F 108.3 . .
H50E C501 H50F 107.4 . .
C501 C502 C503 107(3) . .
C501 C502 H50G 110.4 . .
C503 C502 H50G 110.4 . .
C501 C502 H50H 110.4 . .
C503 C502 H50H 110.4 . .
H50G C502 H50H 108.6 . .
O500 C503 C502 93(3) . .
O500 C503 H50I 113.0 . .
C502 C503 H50I 113.0 . .
O500 C503 H50J 113.0 . .
C502 C503 H50J 113.0 . .
H50I C503 H50J 110.4 . .
C1 N1 C42 117.1(12) . .
C1 N1 U1 112.6(9) . .
C42 N1 U1 124.5(8) . .
C5 N2 C2 109.0(11) . .
C5 N2 U1 133.2(10) . .
C2 N2 U1 115.3(9) . .
C12 N3 C9 106.1(13) . .
C12 N3 U1 115.9(10) . .
C9 N3 U1 136.1(10) . .
C13 N4 C14 115.0(16) . .
C13 N4 U1 114.9(12) . .
C14 N4 U1 123.5(12) . .
C22 N5 C21 115.6(11) . .
C22 N5 Sm1 112.6(9) . .
C21 N5 Sm1 130.4(9) . .
C23 N6 C26 107.4(13) . .
C23 N6 Sm1 114.6(10) . .
C26 N6 Sm1 136.3(10) . .
C33 N7 C30 106.5(11) . .
C33 N7 Sm1 115.6(8) . .
C30 N7 Sm1 133.1(10) . .
C34 N8 C35 117.7(13) . .
C34 N8 Sm1 112.0(9) . .
C35 N8 Sm1 128.6(8) . .
C101 N101 C142 114.4(12) . .
C101 N101 U2 115.6(10) . .
C142 N101 U2 123.9(8) . .
C105 N102 C102 106.7(12) . .
C105 N102 U2 135.0(11) . .
C102 N102 U2 115.1(12) . .
C112 N103 C109 108.3(12) . .
C112 N103 U2 116.6(9) . .
C109 N103 U2 133.2(9) . .
C113 N104 C114 116.7(11) . .
C113 N104 U2 113.9(9) . .
C114 N104 U2 123.0(8) . .
C122 N105 C121 118.7(11) . .
C122 N105 Sm2 111.2(8) . .
C121 N105 Sm2 128.8(8) . .
C126 N106 C123 107.2(10) . .
C126 N106 Sm2 136.9(9) . .
C123 N106 Sm2 112.0(8) . .
C130 N107 C133 104.2(10) . .
C130 N107 Sm2 136.8(10) . .
C133 N107 Sm2 114.2(8) . .
C134 N108 C135 113.2(12) . .
C134 N108 Sm2 116.6(9) . .
C135 N108 Sm2 128.8(9) . .
U1 O1 Sm1 174.9(5) . .
U1 O2 U1 107.0(3) . 2_666
C43 O3 C46 108.9(15) . .
C43 O3 Sm1 117.2(13) . .
C46 O3 Sm1 132.7(12) . .
C50 O4 C47 109.9(13) . .
C50 O4 Sm1 118.7(9) . .
C47 O4 Sm1 127.5(9) . .
U2 O5 Sm2 171.9(5) . .
U2 O6 U2 108.8(4) . 2_775
C146 O7 C143 102.7(17) . .
C146 O7 Sm2 129.9(13) . .
C143 O7 Sm2 127.2(14) . .
C150 O8 C147 111.1(12) . .
C150 O8 Sm2 116.4(8) . .
C147 O8 Sm2 130.9(9) . .
C203 O200 C200 109(2) . .
C300 O300 C303 110(2) . .
C400 O400 C403 97(3) . .
C500 O500 C503 122(3) . .
O1 Sm1 O4 97.2(3) . .
O1 Sm1 O3 78.8(3) . .
O4 Sm1 O3 173.6(4) . .
O1 Sm1 N6 135.7(4) . .
O4 Sm1 N6 103.5(4) . .
O3 Sm1 N6 82.8(4) . .
O1 Sm1 N7 139.6(3) . .
O4 Sm1 N7 101.9(4) . .
O3 Sm1 N7 78.6(4) . .
N6 Sm1 N7 73.1(4) . .
O1 Sm1 N8 82.2(3) . .
O4 Sm1 N8 77.9(3) . .
O3 Sm1 N8 96.5(4) . .
N6 Sm1 N8 140.0(4) . .
N7 Sm1 N8 67.7(4) . .
O1 Sm1 N5 78.3(3) . .
O4 Sm1 N5 78.1(4) . .
O3 Sm1 N5 105.8(5) . .
N6 Sm1 N5 68.6(4) . .
N7 Sm1 N5 140.4(4) . .
N8 Sm1 N5 146.7(4) . .
O5 Sm2 O7 77.9(4) . .
O5 Sm2 N107 139.3(3) . .
O7 Sm2 N107 79.0(5) . .
O5 Sm2 O8 96.7(3) . .
O7 Sm2 O8 173.7(4) . .
N107 Sm2 O8 103.6(4) . .
O5 Sm2 N106 136.2(4) . .
O7 Sm2 N106 81.8(4) . .
N107 Sm2 N106 71.5(4) . .
O8 Sm2 N106 104.5(3) . .
O5 Sm2 N108 81.9(3) . .
O7 Sm2 N108 97.1(4) . .
N107 Sm2 N108 68.3(4) . .
O8 Sm2 N108 78.8(4) . .
N106 Sm2 N108 139.3(4) . .
O5 Sm2 N105 79.2(3) . .
O7 Sm2 N105 105.1(4) . .
N107 Sm2 N105 139.5(3) . .
O8 Sm2 N105 76.7(4) . .
N106 Sm2 N105 69.4(3) . .
N108 Sm2 N105 146.9(3) . .
O1 U1 O2 174.2(3) . .
O1 U1 O2 101.5(3) . 2_666
O2 U1 O2 73.0(3) . 2_666
O1 U1 N3 90.8(4) . .
O2 U1 N3 92.5(3) . .
O2 U1 N3 143.1(3) 2_666 .
O1 U1 N2 91.0(3) . .
O2 U1 N2 94.6(3) . .
O2 U1 N2 142.0(3) 2_666 .
N3 U1 N2 71.1(4) . .
O1 U1 N4 73.6(4) . .
O2 U1 N4 103.5(3) . .
O2 U1 N4 84.3(4) 2_666 .
N3 U1 N4 65.9(5) . .
N2 U1 N4 133.7(5) . .
O1 U1 N1 73.5(3) . .
O2 U1 N1 107.3(3) . .
O2 U1 N1 83.3(3) 2_666 .
N3 U1 N1 133.6(3) . .
N2 U1 N1 66.0(3) . .
N4 U1 N1 141.6(4) . .
O1 U1 U1 133.9(2) . 2_666
O2 U1 U1 40.6(2) . 2_666
O2 U1 U1 32.40(19) 2_666 2_666
N3 U1 U1 124.7(2) . 2_666
N2 U1 U1 125.5(2) . 2_666
N4 U1 U1 93.7(3) . 2_666
N1 U1 U1 94.98(19) . 2_666
O5 U2 O6 174.1(4) . .
O5 U2 O6 102.9(3) . 2_775
O6 U2 O6 71.2(4) . 2_775
O5 U2 N102 89.9(3) . .
O6 U2 N102 95.1(3) . .
O6 U2 N102 143.1(4) 2_775 .
O5 U2 N103 89.0(3) . .
O6 U2 N103 95.6(3) . .
O6 U2 N103 142.1(3) 2_775 .
N102 U2 N103 71.1(4) . .
O5 U2 N104 74.0(3) . .
O6 U2 N104 104.5(3) . .
O6 U2 N104 83.3(3) 2_775 .
N102 U2 N104 133.5(4) . .
N103 U2 N104 65.4(4) . .
O5 U2 N101 74.1(3) . .
O6 U2 N101 105.1(3) . .
O6 U2 N101 84.6(3) 2_775 .
N102 U2 N101 65.7(4) . .
N103 U2 N101 133.3(4) . .
N104 U2 N101 142.2(3) . .
O5 U2 U2 135.0(3) . 2_775
O6 U2 U2 39.1(3) . 2_775
O6 U2 U2 32.13(19) 2_775 2_775
N102 U2 U2 125.6(2) . 2_775
N103 U2 U2 125.4(2) . 2_775
N104 U2 U2 93.7(2) . 2_775
N101 U2 U2 94.8(2) . 2_775
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.315(13) .
C1 C2 1.387(18) .
C1 H1 0.9500 .
C2 N2 1.351(17) .
C2 C3 1.403(16) .
C3 C4 1.38(2) .
C3 H3 0.9500 .
C4 C5 1.428(17) .
C4 H4 0.9500 .
C5 N2 1.342(17) .
C5 C6 1.48(2) .
C6 C9 1.519(19) .
C6 C8 1.531(16) .
C6 C7 1.561(17) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.39(2) .
C9 N3 1.415(16) .
C10 C11 1.414(18) .
C10 H10 0.9500 .
C11 C12 1.378(19) .
C11 H11 0.9500 .
C12 N3 1.376(16) .
C12 C13 1.402(19) .
C13 N4 1.30(2) .
C13 H13 0.9500 .
C14 C21 1.370(15) .
C14 C15 1.376(16) .
C14 N4 1.414(16) .
C15 C16 1.384(16) .
C15 H15 0.9500 .
C16 C19 1.408(17) .
C16 C17 1.545(16) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.520(16) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.362(17) .
C20 C21 1.435(17) .
C20 H20 0.9500 .
C21 N5 1.454(14) .
C22 N5 1.328(16) .
C22 C23 1.434(18) .
C22 H22 0.9500 .
C23 N6 1.347(17) .
C23 C24 1.362(18) .
C24 C25 1.375(19) .
C24 H24 0.9500 .
C25 C26 1.41(2) .
C25 H25 0.9500 .
C26 N6 1.363(15) .
C26 C27 1.53(2) .
C27 C30 1.497(19) .
C27 C29 1.562(18) .
C27 C28 1.58(2) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 N7 1.385(14) .
C30 C31 1.415(18) .
C31 C32 1.336(18) .
C31 H31 0.9500 .
C32 C33 1.393(17) .
C32 H32 0.9500 .
C33 N7 1.333(16) .
C33 C34 1.425(17) .
C34 N8 1.350(15) .
C34 H34 0.9500 .
C35 C36 1.401(19) .
C35 N8 1.404(16) .
C35 C42 1.412(18) .
C36 C37 1.374(17) .
C36 H36 0.9500 .
C37 C40 1.348(18) .
C37 C38 1.518(18) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C40 1.506(17) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 C41 1.365(18) .
C41 C42 1.376(17) .
C41 H41 0.9500 .
C42 N1 1.425(17) .
C43 O3 1.35(2) .
C43 C44 1.46(2) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 C45 1.49(2) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 C46 1.47(2) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 O3 1.467(17) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
C47 O4 1.494(15) .
C47 C48 1.507(19) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 C49 1.46(2) .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 C50 1.57(2) .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 O4 1.438(18) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C101 N101 1.264(14) .
C101 C102 1.44(2) .
C101 H101 0.9500 .
C102 C103 1.365(18) .
C102 N102 1.395(19) .
C103 C104 1.45(2) .
C103 H103 0.9500 .
C104 C105 1.420(18) .
C104 H104 0.9500 .
C105 N102 1.345(19) .
C105 C106 1.51(2) .
C106 C109 1.487(18) .
C106 C108 1.52(2) .
C106 C107 1.581(16) .
C107 H10A 0.9800 .
C107 H10B 0.9800 .
C107 H10C 0.9800 .
C108 H10D 0.9800 .
C108 H10E 0.9800 .
C108 H10F 0.9800 .
C109 N103 1.399(16) .
C109 C110 1.421(18) .
C110 C111 1.375(18) .
C110 H110 0.9500 .
C111 C112 1.400(19) .
C111 H111 0.9500 .
C112 N103 1.378(15) .
C112 C113 1.420(18) .
C113 N104 1.267(15) .
C113 H113 0.9500 .
C114 C115 1.302(16) .
C114 C121 1.417(16) .
C114 N104 1.446(16) .
C115 C116 1.391(18) .
C115 H115 0.9500 .
C116 C119 1.389(16) .
C116 C117 1.510(17) .
C117 H11A 0.9800 .
C117 H11B 0.9800 .
C117 H11C 0.9800 .
C118 C119 1.508(18) .
C118 H11D 0.9800 .
C118 H11E 0.9800 .
C118 H11F 0.9800 .
C119 C120 1.362(17) .
C120 C121 1.389(18) .
C120 H120 0.9500 .
C121 N105 1.404(15) .
C122 N105 1.309(14) .
C122 C123 1.413(16) .
C122 H122 0.9500 .
C123 C124 1.388(16) .
C123 N106 1.436(16) .
C124 C125 1.367(17) .
C124 H124 0.9500 .
C125 C126 1.397(17) .
C125 H125 0.9500 .
C126 N106 1.335(14) .
C126 C127 1.540(18) .
C127 C130 1.480(16) .
C127 C128 1.508(19) .
C127 C129 1.536(17) .
C128 H12A 0.9800 .
C128 H12B 0.9800 .
C128 H12C 0.9800 .
C129 H12D 0.9800 .
C129 H12E 0.9800 .
C129 H12F 0.9800 .
C130 C131 1.335(17) .
C130 N107 1.406(14) .
C131 C132 1.373(18) .
C131 H131 0.9500 .
C132 C133 1.412(17) .
C132 H132 0.9500 .
C133 N107 1.406(14) .
C133 C134 1.464(17) .
C134 N108 1.325(15) .
C135 C136 1.38(2) .
C135 C142 1.385(18) .
C135 N108 1.448(16) .
C136 C137 1.422(19) .
C136 H136 0.9500 .
C137 C140 1.42(2) .
C137 C138 1.49(2) .
C138 H13A 0.9800 .
C138 H13B 0.9800 .
C138 H13C 0.9800 .
C139 C140 1.513(19) .
C139 H13D 0.9800 .
C139 H13E 0.9800 .
C139 H13F 0.9800 .
C140 C141 1.40(2) .
C141 C142 1.421(19) .
C141 H141 0.9500 .
C142 N101 1.446(18) .
C143 O7 1.32(2) .
C143 C144 1.39(2) .
C143 H14A 0.9900 .
C143 H14B 0.9900 .
C144 C145 1.35(2) .
C144 H14C 0.9900 .
C144 H14D 0.9900 .
C145 C146 1.442(16) .
C145 H14E 0.9900 .
C145 H14F 0.9900 .
C146 O7 1.319(19) .
C146 H14G 0.9900 .
C146 H14H 0.9900 .
C147 C148 1.47(2) .
C147 O8 1.479(14) .
C147 H14I 0.9900 .
C147 H14J 0.9900 .
C148 C149 1.43(2) .
C148 H14K 0.9900 .
C148 H14L 0.9900 .
C149 C150 1.58(2) .
C149 H14M 0.9900 .
C149 H14N 0.9900 .
C150 O8 1.421(18) .
C150 H15A 0.9900 .
C150 H15B 0.9900 .
C200 C201 1.461(17) .
C200 O200 1.51(3) .
C200 H20A 0.9900 .
C200 H20B 0.9900 .
C201 C202 1.35(3) .
C201 H20C 0.9900 .
C201 H20D 0.9900 .
C202 C203 1.44(2) .
C202 H20E 0.9900 .
C202 H20F 0.9900 .
C203 O200 1.31(2) .
C203 H20G 0.9900 .
C203 H20H 0.9900 .
C300 O300 1.38(2) .
C300 C301 1.42(3) .
C300 H30A 0.9900 .
C300 H30B 0.9900 .
C301 C302 1.35(2) .
C301 H30C 0.9900 .
C301 H30D 0.9900 .
C302 C303 1.47(3) .
C302 H30E 0.9900 .
C302 H30F 0.9900 .
C303 O300 1.42(2) .
C303 H30G 0.9900 .
C303 H30H 0.9900 .
C400 C401 1.36(4) .
C400 O400 1.38(3) .
C400 H40A 0.9900 .
C400 H40B 0.9900 .
C401 C402 1.35(4) .
C401 H40C 0.9900 .
C401 H40D 0.9900 .
C402 C403 1.44(4) .
C402 H40E 0.9900 .
C402 H40F 0.9900 .
C403 O400 1.41(3) .
C403 H40G 0.9900 .
C403 H40H 0.9900 .
C500 O500 1.29(4) .
C500 C501 1.38(4) .
C500 H50C 0.9900 .
C500 H50D 0.9900 .
C501 C502 1.37(3) .
C501 H50E 0.9900 .
C501 H50F 0.9900 .
C502 C503 1.479(18) .
C502 H50G 0.9900 .
C502 H50H 0.9900 .
C503 O500 1.47(3) .
C503 H50I 0.9900 .
C503 H50J 0.9900 .
N1 U1 2.603(12) .
N2 U1 2.488(10) .
N3 U1 2.456(12) .
N4 U1 2.563(14) .
N5 Sm1 2.582(11) .
N6 Sm1 2.430(11) .
N7 Sm1 2.457(10) .
N8 Sm1 2.576(11) .
N101 U2 2.593(11) .
N102 U2 2.479(11) .
N103 U2 2.487(11) .
N104 U2 2.589(9) .
N105 Sm2 2.598(11) .
N106 Sm2 2.435(9) .
N107 Sm2 2.395(10) .
N108 Sm2 2.559(10) .
O1 U1 1.903(8) .
O1 Sm1 2.238(8) .
O2 U1 1.942(7) .
O2 U1 2.361(7) 2_666
O3 Sm1 2.416(11) .
O4 Sm1 2.412(11) .
O5 U2 1.907(7) .
O5 Sm2 2.241(7) .
O6 U2 1.949(7) .
O6 U2 2.310(9) 2_775
O7 Sm2 2.377(13) .
O8 Sm2 2.433(11) .
U1 O2 2.361(7) 2_666
U1 U1 3.4672(9) 2_666
U2 O6 2.310(9) 2_775
U2 U2 3.4695(10) 2_775
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
N1 C1 C2 N2 -5(2) . .
N1 C1 C2 C3 -178.2(12) . .
N2 C2 C3 C4 3.8(17) . .
C1 C2 C3 C4 177.7(14) . .
C2 C3 C4 C5 -4.6(17) . .
C3 C4 C5 N2 3.9(18) . .
C3 C4 C5 C6 177.9(15) . .
N2 C5 C6 C9 -62.1(18) . .
C4 C5 C6 C9 124.7(16) . .
N2 C5 C6 C8 59.4(19) . .
C4 C5 C6 C8 -113.7(16) . .
N2 C5 C6 C7 178.9(13) . .
C4 C5 C6 C7 6(2) . .
C5 C6 C9 C10 -121(2) . .
C8 C6 C9 C10 114.4(19) . .
C7 C6 C9 C10 1(2) . .
C5 C6 C9 N3 56.3(15) . .
C8 C6 C9 N3 -67.8(17) . .
C7 C6 C9 N3 178.8(11) . .
N3 C9 C10 C11 -0.2(17) . .
C6 C9 C10 C11 177.7(15) . .
C9 C10 C11 C12 0.9(17) . .
C10 C11 C12 N3 -1.3(17) . .
C10 C11 C12 C13 -179.4(14) . .
N3 C12 C13 N4 4(2) . .
C11 C12 C13 N4 -177.7(16) . .
C21 C14 C15 C16 -6(2) . .
N4 C14 C15 C16 174.0(14) . .
C14 C15 C16 C19 3(2) . .
C14 C15 C16 C17 -178.9(14) . .
C15 C16 C19 C20 4(2) . .
C17 C16 C19 C20 -174.3(15) . .
C15 C16 C19 C18 -179.6(14) . .
C17 C16 C19 C18 2(2) . .
C16 C19 C20 C21 -7(2) . .
C18 C19 C20 C21 176.6(14) . .
C15 C14 C21 C20 3(2) . .
N4 C14 C21 C20 -177.1(14) . .
C15 C14 C21 N5 -163.4(14) . .
N4 C14 C21 N5 16(2) . .
C19 C20 C21 C14 3(2) . .
C19 C20 C21 N5 171.2(15) . .
N5 C22 C23 N6 7(2) . .
N5 C22 C23 C24 -173.7(15) . .
N6 C23 C24 C25 0.8(19) . .
C22 C23 C24 C25 -178.1(14) . .
C23 C24 C25 C26 0.0(19) . .
C24 C25 C26 N6 -0.8(19) . .
C24 C25 C26 C27 172.2(15) . .
N6 C26 C27 C30 -26(2) . .
C25 C26 C27 C30 162.1(15) . .
N6 C26 C27 C29 -150.6(14) . .
C25 C26 C27 C29 38(2) . .
N6 C26 C27 C28 92.2(17) . .
C25 C26 C27 C28 -79.7(19) . .
C26 C27 C30 N7 31(2) . .
C29 C27 C30 N7 155.7(15) . .
C28 C27 C30 N7 -86.6(18) . .
C26 C27 C30 C31 -161.2(16) . .
C29 C27 C30 C31 -37(2) . .
C28 C27 C30 C31 81(2) . .
N7 C30 C31 C32 0.2(19) . .
C27 C30 C31 C32 -169.5(16) . .
C30 C31 C32 C33 -2.2(19) . .
C31 C32 C33 N7 3.7(19) . .
C31 C32 C33 C34 178.9(15) . .
N7 C33 C34 N8 -13(2) . .
C32 C33 C34 N8 171.7(14) . .
N8 C35 C36 C37 -171.8(12) . .
C42 C35 C36 C37 -3(2) . .
C35 C36 C37 C40 8(2) . .
C35 C36 C37 C38 179.4(14) . .
C36 C37 C40 C41 -6(2) . .
C38 C37 C40 C41 -177.5(15) . .
C36 C37 C40 C39 176.9(13) . .
C38 C37 C40 C39 6(2) . .
C37 C40 C41 C42 1(3) . .
C39 C40 C41 C42 177.5(13) . .
C40 C41 C42 C35 3(2) . .
C40 C41 C42 N1 -176.8(14) . .
C36 C35 C42 C41 -2(2) . .
N8 C35 C42 C41 165.6(13) . .
C36 C35 C42 N1 178.1(13) . .
N8 C35 C42 N1 -14(2) . .
O3 C43 C44 C45 -31(3) . .
C43 C44 C45 C46 21(3) . .
C44 C45 C46 O3 -5(3) . .
O4 C47 C48 C49 31.6(19) . .
C47 C48 C49 C50 -24(2) . .
C48 C49 C50 O4 7.6(19) . .
N101 C101 C102 C103 175.8(13) . .
N101 C101 C102 N102 3.0(19) . .
N102 C102 C103 C104 -4.2(16) . .
C101 C102 C103 C104 -177.4(13) . .
C102 C103 C104 C105 2.7(15) . .
C103 C104 C105 N102 -0.3(16) . .
C103 C104 C105 C106 -179.6(13) . .
N102 C105 C106 C109 -55.5(17) . .
C104 C105 C106 C109 123.7(15) . .
N102 C105 C106 C108 -179.3(12) . .
C104 C105 C106 C108 0(2) . .
N102 C105 C106 C107 61.5(17) . .
C104 C105 C106 C107 -119.3(14) . .
C105 C106 C109 N103 54.0(17) . .
C108 C106 C109 N103 177.9(13) . .
C107 C106 C109 N103 -63.1(17) . .
C105 C106 C109 C110 -121.6(16) . .
C108 C106 C109 C110 2(2) . .
C107 C106 C109 C110 121.4(16) . .
N103 C109 C110 C111 1.6(16) . .
C106 C109 C110 C111 177.7(13) . .
C109 C110 C111 C112 1.4(17) . .
C110 C111 C112 N103 -3.9(17) . .
C110 C111 C112 C113 -175.3(15) . .
N103 C112 C113 N104 7(2) . .
C111 C112 C113 N104 177.4(15) . .
C121 C114 C115 C116 1(2) . .
N104 C114 C115 C116 179.3(14) . .
C114 C115 C116 C119 -8(2) . .
C114 C115 C116 C117 179.7(15) . .
C115 C116 C119 C120 9(2) . .
C117 C116 C119 C120 -178.3(15) . .
C115 C116 C119 C118 -174.9(15) . .
C117 C116 C119 C118 -2(2) . .
C116 C119 C120 C121 -5(3) . .
C118 C119 C120 C121 179.5(16) . .
C119 C120 C121 N105 172.5(14) . .
C119 C120 C121 C114 -2(2) . .
C115 C114 C121 C120 4(2) . .
N104 C114 C121 C120 -174.4(13) . .
C115 C114 C121 N105 -170.3(14) . .
N104 C114 C121 N105 11(2) . .
N105 C122 C123 C124 -176.0(16) . .
N105 C122 C123 N106 11(2) . .
C122 C123 C124 C125 -177.5(16) . .
N106 C123 C124 C125 -4.0(18) . .
C123 C124 C125 C126 4.3(19) . .
C124 C125 C126 N106 -3.0(19) . .
C124 C125 C126 C127 165.9(15) . .
N106 C126 C127 C130 -41(2) . .
C125 C126 C127 C130 151.5(15) . .
N106 C126 C127 C128 84.1(15) . .
C125 C126 C127 C128 -83.7(19) . .
N106 C126 C127 C129 -159.8(12) . .
C125 C126 C127 C129 32(2) . .
C128 C127 C130 C131 86(2) . .
C129 C127 C130 C131 -32(2) . .
C126 C127 C130 C131 -151.1(17) . .
C128 C127 C130 N107 -82.5(17) . .
C129 C127 C130 N107 159.8(14) . .
C126 C127 C130 N107 41(2) . .
N107 C130 C131 C132 1(2) . .
C127 C130 C131 C132 -168.3(16) . .
C130 C131 C132 C133 -1(2) . .
C131 C132 C133 N107 0.3(18) . .
C131 C132 C133 C134 178.3(15) . .
N107 C133 C134 N108 -12(2) . .
C132 C133 C134 N108 169.8(15) . .
C142 C135 C136 C137 -5(3) . .
N108 C135 C136 C137 -172.5(13) . .
C135 C136 C137 C140 7(2) . .
C135 C136 C137 C138 -172.5(17) . .
C136 C137 C140 C141 -6(2) . .
C138 C137 C140 C141 173.9(16) . .
C136 C137 C140 C139 178.4(14) . .
C138 C137 C140 C139 -2(3) . .
C137 C140 C141 C142 2(2) . .
C139 C140 C141 C142 178.0(13) . .
C136 C135 C142 C141 0(2) . .
N108 C135 C142 C141 166.9(13) . .
C136 C135 C142 N101 177.8(13) . .
N108 C135 C142 N101 -15(2) . .
C140 C141 C142 C135 1(2) . .
C140 C141 C142 N101 -176.9(13) . .
O7 C143 C144 C145 -8(3) . .
C143 C144 C145 C146 -1(3) . .
C144 C145 C146 O7 11(3) . .
O8 C147 C148 C149 30.8(18) . .
C147 C148 C149 C150 -29.2(18) . .
C148 C149 C150 O8 16.2(17) . .
O200 C200 C201 C202 -29(3) . .
C200 C201 C202 C203 22(4) . .
C201 C202 C203 O200 -3(4) . .
O300 C300 C301 C302 14(4) . .
C300 C301 C302 C303 -1(4) . .
C301 C302 C303 O300 -13(3) . .
O400 C400 C401 C402 -51(5) . .
C400 C401 C402 C403 38(4) . .
C401 C402 C403 O400 -16(5) . .
O500 C500 C501 C502 22(5) . .
C500 C501 C502 C503 -10(6) . .
C501 C502 C503 O500 -6(4) . .
C2 C1 N1 C42 172.0(12) . .
C2 C1 N1 U1 17.6(15) . .
C41 C42 N1 C1 128.0(14) . .
C35 C42 N1 C1 -52.3(18) . .
C41 C42 N1 U1 -81.0(16) . .
C35 C42 N1 U1 98.7(13) . .
C4 C5 N2 C2 -1.6(17) . .
C6 C5 N2 C2 -175.9(13) . .
C4 C5 N2 U1 -162.0(9) . .
C6 C5 N2 U1 24(2) . .
C1 C2 N2 C5 -175.8(12) . .
C3 C2 N2 C5 -1.4(16) . .
C1 C2 N2 U1 -11.5(16) . .
C3 C2 N2 U1 162.9(8) . .
C11 C12 N3 C9 1.2(16) . .
C13 C12 N3 C9 179.5(12) . .
C11 C12 N3 U1 -165.7(9) . .
C13 C12 N3 U1 12.6(16) . .
C10 C9 N3 C12 -0.6(16) . .
C6 C9 N3 C12 -178.9(12) . .
C10 C9 N3 U1 162.3(10) . .
C6 C9 N3 U1 -16.0(18) . .
C12 C13 N4 C14 -170.8(12) . .
C12 C13 N4 U1 -18(2) . .
C21 C14 N4 C13 52(2) . .
C15 C14 N4 C13 -128.0(16) . .
C21 C14 N4 U1 -97.6(15) . .
C15 C14 N4 U1 82.0(15) . .
C23 C22 N5 C21 -164.4(13) . .
C23 C22 N5 Sm1 3.7(18) . .
C14 C21 N5 C22 -130.5(16) . .
C20 C21 N5 C22 62.3(19) . .
C14 C21 N5 Sm1 64(2) . .
C20 C21 N5 Sm1 -103.3(13) . .
C24 C23 N6 C26 -1.3(17) . .
C22 C23 N6 C26 177.6(13) . .
C24 C23 N6 Sm1 166.2(10) . .
C22 C23 N6 Sm1 -14.9(18) . .
C25 C26 N6 C23 1.3(17) . .
C27 C26 N6 C23 -171.8(14) . .
C25 C26 N6 Sm1 -162.1(11) . .
C27 C26 N6 Sm1 25(2) . .
C32 C33 N7 C30 -3.7(19) . .
C34 C33 N7 C30 -179.2(13) . .
C32 C33 N7 Sm1 -162.6(11) . .
C34 C33 N7 Sm1 21.8(18) . .
C31 C30 N7 C33 2.0(17) . .
C27 C30 N7 C33 172.2(16) . .
C31 C30 N7 Sm1 155.7(10) . .
C27 C30 N7 Sm1 -34(2) . .
C33 C34 N8 C35 164.1(13) . .
C33 C34 N8 Sm1 -2.1(16) . .
C36 C35 N8 C34 -60.4(17) . .
C42 C35 N8 C34 131.8(14) . .
C36 C35 N8 Sm1 103.2(14) . .
C42 C35 N8 Sm1 -64.6(16) . .
C102 C101 N101 C142 167.7(11) . .
C102 C101 N101 U2 14.0(14) . .
C135 C142 N101 C101 -53.3(18) . .
C141 C142 N101 C101 124.9(13) . .
C135 C142 N101 U2 98.0(14) . .
C141 C142 N101 U2 -83.8(14) . .
C104 C105 N102 C102 -2.2(15) . .
C106 C105 N102 C102 177.1(12) . .
C104 C105 N102 U2 -160.0(9) . .
C106 C105 N102 U2 19(2) . .
C103 C102 N102 C105 4.1(15) . .
C101 C102 N102 C105 178.0(11) . .
C103 C102 N102 U2 167.0(8) . .
C101 C102 N102 U2 -19.1(15) . .
C111 C112 N103 C109 4.9(15) . .
C113 C112 N103 C109 177.8(12) . .
C111 C112 N103 U2 -161.6(9) . .
C113 C112 N103 U2 11.3(15) . .
C110 C109 N103 C112 -4.0(14) . .
C106 C109 N103 C112 179.6(12) . .
C110 C109 N103 U2 159.4(9) . .
C106 C109 N103 U2 -17.0(19) . .
C112 C113 N104 C114 -172.6(12) . .
C112 C113 N104 U2 -19.8(16) . .
C115 C114 N104 C113 -124.4(15) . .
C121 C114 N104 C113 53.9(17) . .
C115 C114 N104 U2 85.5(15) . .
C121 C114 N104 U2 -96.2(13) . .
C123 C122 N105 C121 -163.1(14) . .
C123 C122 N105 Sm2 5.3(18) . .
C120 C121 N105 C122 61(2) . .
C114 C121 N105 C122 -124.5(16) . .
C120 C121 N105 Sm2 -104.8(14) . .
C114 C121 N105 Sm2 69(2) . .
C125 C126 N106 C123 0.5(17) . .
C127 C126 N106 C123 -169.3(13) . .
C125 C126 N106 Sm2 -154.2(11) . .
C127 C126 N106 Sm2 36(2) . .
C124 C123 N106 C126 2.1(17) . .
C122 C123 N106 C126 176.5(13) . .
C124 C123 N106 Sm2 163.8(9) . .
C122 C123 N106 Sm2 -21.9(17) . .
C131 C130 N107 C133 -0.5(18) . .
C127 C130 N107 C133 169.6(13) . .
C131 C130 N107 Sm2 152.1(12) . .
C127 C130 N107 Sm2 -38(2) . .
C132 C133 N107 C130 0.1(16) . .
C134 C133 N107 C130 -178.0(14) . .
C132 C133 N107 Sm2 -159.7(10) . .
C134 C133 N107 Sm2 22.2(17) . .
C133 C134 N108 C135 164.2(12) . .
C133 C134 N108 Sm2 -3.4(16) . .
C136 C135 N108 C134 -63.1(18) . .
C142 C135 N108 C134 129.8(15) . .
C136 C135 N108 Sm2 102.7(15) . .
C142 C135 N108 Sm2 -64.5(19) . .
C44 C43 O3 C46 29(3) . .
C44 C43 O3 Sm1 -139.8(15) . .
C45 C46 O3 C43 -15(2) . .
C45 C46 O3 Sm1 152.4(14) . .
C49 C50 O4 C47 12.9(17) . .
C49 C50 O4 Sm1 172.5(9) . .
C48 C47 O4 C50 -28.1(17) . .
C48 C47 O4 Sm1 174.6(10) . .
C145 C146 O7 C143 -16(3) . .
C145 C146 O7 Sm2 159.2(17) . .
C144 C143 O7 C146 14(3) . .
C144 C143 O7 Sm2 -161.7(14) . .
C149 C150 O8 C147 2.9(16) . .
C149 C150 O8 Sm2 170.2(8) . .
C148 C147 O8 C150 -20.4(17) . .
C148 C147 O8 Sm2 174.7(10) . .
C202 C203 O200 C200 -17(4) . .
C201 C200 O200 C203 28(3) . .
C301 C300 O300 C303 -23(3) . .
C302 C303 O300 C300 22(3) . .
C401 C400 O400 C403 39(4) . .
C402 C403 O400 C400 -13(4) . .
C501 C500 O500 C503 -29(5) . .
C502 C503 O500 C500 24(5) . .
U1 O1 Sm1 O4 23(5) . .
U1 O1 Sm1 O3 -152(5) . .
U1 O1 Sm1 N6 141(5) . .
U1 O1 Sm1 N7 -95(5) . .
U1 O1 Sm1 N8 -54(5) . .
U1 O1 Sm1 N5 99(5) . .
C50 O4 Sm1 O1 -159.1(11) . .
C47 O4 Sm1 O1 -3.5(12) . .
C50 O4 Sm1 O3 -108(4) . .
C47 O4 Sm1 O3 47(4) . .
C50 O4 Sm1 N6 60.4(12) . .
C47 O4 Sm1 N6 -144.1(11) . .
C50 O4 Sm1 N7 -14.9(12) . .
C47 O4 Sm1 N7 140.7(11) . .
C50 O4 Sm1 N8 -78.7(12) . .
C47 O4 Sm1 N8 76.9(12) . .
C50 O4 Sm1 N5 124.6(12) . .
C47 O4 Sm1 N5 -79.8(12) . .
C43 O3 Sm1 O1 -77.3(16) . .
C46 O3 Sm1 O1 116.5(13) . .
C43 O3 Sm1 O4 -129(4) . .
C46 O3 Sm1 O4 65(4) . .
C43 O3 Sm1 N6 62.2(16) . .
C46 O3 Sm1 N6 -104.0(13) . .
C43 O3 Sm1 N7 136.3(16) . .
C46 O3 Sm1 N7 -29.8(13) . .
C43 O3 Sm1 N8 -158.1(16) . .
C46 O3 Sm1 N8 35.8(13) . .
C43 O3 Sm1 N5 -3.1(16) . .
C46 O3 Sm1 N5 -169.2(13) . .
C23 N6 Sm1 O1 -33.1(12) . .
C26 N6 Sm1 O1 129.5(14) . .
C23 N6 Sm1 O4 82.3(10) . .
C26 N6 Sm1 O4 -115.1(14) . .
C23 N6 Sm1 O3 -99.0(10) . .
C26 N6 Sm1 O3 63.6(15) . .
C23 N6 Sm1 N7 -179.2(11) . .
C26 N6 Sm1 N7 -16.6(14) . .
C23 N6 Sm1 N8 169.4(8) . .
C26 N6 Sm1 N8 -28.0(17) . .
C23 N6 Sm1 N5 11.1(9) . .
C26 N6 Sm1 N5 173.7(15) . .
C33 N7 Sm1 O1 29.2(13) . .
C30 N7 Sm1 O1 -122.6(11) . .
C33 N7 Sm1 O4 -87.1(10) . .
C30 N7 Sm1 O4 121.0(11) . .
C33 N7 Sm1 O3 86.3(11) . .
C30 N7 Sm1 O3 -65.5(11) . .
C33 N7 Sm1 N6 172.2(11) . .
C30 N7 Sm1 N6 20.4(11) . .
C33 N7 Sm1 N8 -15.7(10) . .
C30 N7 Sm1 N8 -167.5(12) . .
C33 N7 Sm1 N5 -172.7(9) . .
C30 N7 Sm1 N5 35.5(14) . .
C34 N8 Sm1 O1 -143.6(9) . .
C35 N8 Sm1 O1 52.0(11) . .
C34 N8 Sm1 O4 117.3(9) . .
C35 N8 Sm1 O4 -47.1(11) . .
C34 N8 Sm1 O3 -65.9(9) . .
C35 N8 Sm1 O3 129.8(11) . .
C34 N8 Sm1 N6 20.7(11) . .
C35 N8 Sm1 N6 -143.6(10) . .
C34 N8 Sm1 N7 8.9(8) . .
C35 N8 Sm1 N7 -155.5(12) . .
C34 N8 Sm1 N5 161.9(8) . .
C35 N8 Sm1 N5 -2.4(14) . .
C22 N5 Sm1 O1 142.4(11) . .
C21 N5 Sm1 O1 -51.7(11) . .
C22 N5 Sm1 O4 -117.5(11) . .
C21 N5 Sm1 O4 48.4(11) . .
C22 N5 Sm1 O3 67.8(11) . .
C21 N5 Sm1 O3 -126.3(11) . .
C22 N5 Sm1 N6 -7.7(10) . .
C21 N5 Sm1 N6 158.2(12) . .
C22 N5 Sm1 N7 -23.3(14) . .
C21 N5 Sm1 N7 142.6(11) . .
C22 N5 Sm1 N8 -162.1(9) . .
C21 N5 Sm1 N8 3.8(15) . .
U2 O5 Sm2 O7 -168(3) . .
U2 O5 Sm2 N107 -111(3) . .
U2 O5 Sm2 O8 9(3) . .
U2 O5 Sm2 N106 128(3) . .
U2 O5 Sm2 N108 -69(3) . .
U2 O5 Sm2 N105 84(3) . .
C146 O7 Sm2 O5 99.5(18) . .
C143 O7 Sm2 O5 -86.3(19) . .
C146 O7 Sm2 N107 -46.8(18) . .
C143 O7 Sm2 N107 127(2) . .
C146 O7 Sm2 O8 69(5) . .
C143 O7 Sm2 O8 -117(4) . .
C146 O7 Sm2 N106 -119.4(18) . .
C143 O7 Sm2 N106 54.8(19) . .
C146 O7 Sm2 N108 19.5(18) . .
C143 O7 Sm2 N108 -166.3(19) . .
C146 O7 Sm2 N105 174.6(17) . .
C143 O7 Sm2 N105 -11(2) . .
C130 N107 Sm2 O5 -120.4(12) . .
C133 N107 Sm2 O5 30.3(12) . .
C130 N107 Sm2 O7 -64.1(13) . .
C133 N107 Sm2 O7 86.6(10) . .
C130 N107 Sm2 O8 121.8(13) . .
C133 N107 Sm2 O8 -87.5(9) . .
C130 N107 Sm2 N106 20.8(13) . .
C133 N107 Sm2 N106 171.5(10) . .
C130 N107 Sm2 N108 -166.4(14) . .
C133 N107 Sm2 N108 -15.7(9) . .
C130 N107 Sm2 N105 36.4(16) . .
C133 N107 Sm2 N105 -172.9(8) . .
C150 O8 Sm2 O5 -165.9(10) . .
C147 O8 Sm2 O5 -1.6(11) . .
C150 O8 Sm2 O7 -136(4) . .
C147 O8 Sm2 O7 29(4) . .
C150 O8 Sm2 N107 -21.4(10) . .
C147 O8 Sm2 N107 142.9(11) . .
C150 O8 Sm2 N106 52.7(10) . .
C147 O8 Sm2 N106 -143.0(11) . .
C150 O8 Sm2 N108 -85.6(10) . .
C147 O8 Sm2 N108 78.7(11) . .
C150 O8 Sm2 N105 116.9(10) . .
C147 O8 Sm2 N105 -78.8(11) . .
C126 N106 Sm2 O5 123.4(14) . .
C123 N106 Sm2 O5 -30.5(12) . .
C126 N106 Sm2 O7 60.7(15) . .
C123 N106 Sm2 O7 -93.2(10) . .
C126 N106 Sm2 N107 -20.5(14) . .
C123 N106 Sm2 N107 -174.3(10) . .
C126 N106 Sm2 O8 -120.3(14) . .
C123 N106 Sm2 O8 85.8(10) . .
C126 N106 Sm2 N108 -30.7(17) . .
C123 N106 Sm2 N108 175.4(9) . .
C126 N106 Sm2 N105 170.2(15) . .
C123 N106 Sm2 N105 16.4(9) . .
C134 N108 Sm2 O5 -141.3(11) . .
C135 N108 Sm2 O5 53.4(12) . .
C134 N108 Sm2 O7 -64.7(11) . .
C135 N108 Sm2 O7 130.0(12) . .
C134 N108 Sm2 N107 10.5(10) . .
C135 N108 Sm2 N107 -154.9(13) . .
C134 N108 Sm2 O8 120.2(11) . .
C135 N108 Sm2 O8 -45.1(12) . .
C134 N108 Sm2 N106 21.0(13) . .
C135 N108 Sm2 N106 -144.4(11) . .
C134 N108 Sm2 N105 163.2(9) . .
C135 N108 Sm2 N105 -2.2(16) . .
C122 N105 Sm2 O5 137.3(10) . .
C121 N105 Sm2 O5 -55.7(12) . .
C122 N105 Sm2 O7 63.1(10) . .
C121 N105 Sm2 O7 -129.9(12) . .
C122 N105 Sm2 N107 -27.5(13) . .
C121 N105 Sm2 N107 139.4(11) . .
C122 N105 Sm2 O8 -123.1(10) . .
C121 N105 Sm2 O8 43.8(12) . .
C122 N105 Sm2 N106 -11.8(9) . .
C121 N105 Sm2 N106 155.2(13) . .
C122 N105 Sm2 N108 -166.5(9) . .
C121 N105 Sm2 N108 0.5(15) . .
Sm1 O1 U1 O2 -42(8) . .
Sm1 O1 U1 O2 -22(5) . 2_666
Sm1 O1 U1 N3 -167(5) . .
Sm1 O1 U1 N2 122(5) . .
Sm1 O1 U1 N4 -103(5) . .
Sm1 O1 U1 N1 57(5) . .
Sm1 O1 U1 U1 -24(5) . 2_666
U1 O2 U1 O1 20(4) 2_666 .
U1 O2 U1 O2 0.0 2_666 2_666
U1 O2 U1 N3 145.4(4) 2_666 .
U1 O2 U1 N2 -143.3(4) 2_666 .
U1 O2 U1 N4 79.7(5) 2_666 .
U1 O2 U1 N1 -77.1(4) 2_666 .
C12 N3 U1 O1 56.9(9) . .
C9 N3 U1 O1 -104.8(11) . .
C12 N3 U1 O2 -118.4(9) . .
C9 N3 U1 O2 79.9(11) . .
C12 N3 U1 O2 -53.7(11) . 2_666
C9 N3 U1 O2 144.6(10) . 2_666
C12 N3 U1 N2 147.7(9) . .
C9 N3 U1 N2 -14.0(11) . .
C12 N3 U1 N4 -14.7(8) . .
C9 N3 U1 N4 -176.4(12) . .
C12 N3 U1 N1 124.7(9) . .
C9 N3 U1 N1 -37.0(13) . .
C12 N3 U1 U1 -91.7(9) . 2_666
C9 N3 U1 U1 106.6(11) . 2_666
C5 N2 U1 O1 101.7(13) . .
C2 N2 U1 O1 -57.7(9) . .
C5 N2 U1 O2 -79.9(12) . .
C2 N2 U1 O2 120.7(9) . .
C5 N2 U1 O2 -148.0(11) . 2_666
C2 N2 U1 O2 52.6(11) . 2_666
C5 N2 U1 N3 11.2(12) . .
C2 N2 U1 N3 -148.3(10) . .
C5 N2 U1 N4 33.7(14) . .
C2 N2 U1 N4 -125.7(9) . .
C5 N2 U1 N1 173.2(13) . .
C2 N2 U1 N1 13.7(8) . .
C5 N2 U1 U1 -108.5(12) . 2_666
C2 N2 U1 U1 92.1(9) . 2_666
C13 N4 U1 O1 -81.3(12) . .
C14 N4 U1 O1 68.7(9) . .
C13 N4 U1 O2 103.9(12) . .
C14 N4 U1 O2 -106.1(9) . .
C13 N4 U1 O2 174.9(13) . 2_666
C14 N4 U1 O2 -35.1(9) . 2_666
C13 N4 U1 N3 17.2(12) . .
C14 N4 U1 N3 167.2(11) . .
C13 N4 U1 N2 -6.2(15) . .
C14 N4 U1 N2 143.8(9) . .
C13 N4 U1 N1 -113.4(13) . .
C14 N4 U1 N1 36.6(13) . .
C13 N4 U1 U1 143.8(12) . 2_666
C14 N4 U1 U1 -66.2(9) . 2_666
C1 N1 U1 O1 82.7(8) . .
C42 N1 U1 O1 -69.5(9) . .
C1 N1 U1 O2 -103.3(8) . .
C42 N1 U1 O2 104.6(9) . .
C1 N1 U1 O2 -173.1(8) . 2_666
C42 N1 U1 O2 34.7(9) . 2_666
C1 N1 U1 N3 7.8(10) . .
C42 N1 U1 N3 -144.4(9) . .
C1 N1 U1 N2 -16.0(8) . .
C42 N1 U1 N2 -168.2(10) . .
C1 N1 U1 N4 114.8(9) . .
C42 N1 U1 N4 -37.3(12) . .
C1 N1 U1 U1 -142.9(8) . 2_666
C42 N1 U1 U1 65.0(9) . 2_666
Sm2 O5 U2 O6 -12(6) . .
Sm2 O5 U2 O6 -9(3) . 2_775
Sm2 O5 U2 N102 136(3) . .
Sm2 O5 U2 N103 -153(3) . .
Sm2 O5 U2 N104 -88(3) . .
Sm2 O5 U2 N101 72(3) . .
Sm2 O5 U2 U2 -9(3) . 2_775
U2 O6 U2 O5 3(3) 2_775 .
U2 O6 U2 O6 0.0 2_775 2_775
U2 O6 U2 N102 -144.9(4) 2_775 .
U2 O6 U2 N103 143.6(4) 2_775 .
U2 O6 U2 N104 77.6(4) 2_775 .
U2 O6 U2 N101 -78.7(4) 2_775 .
C105 N102 U2 O5 101.5(12) . .
C102 N102 U2 O5 -55.1(9) . .
C105 N102 U2 O6 -81.7(12) . .
C102 N102 U2 O6 121.8(9) . .
C105 N102 U2 O6 -146.8(11) . 2_775
C102 N102 U2 O6 56.7(11) . 2_775
C105 N102 U2 N103 12.5(12) . .
C102 N102 U2 N103 -144.1(9) . .
C105 N102 U2 N104 33.9(14) . .
C102 N102 U2 N104 -122.6(9) . .
C105 N102 U2 N101 174.0(13) . .
C102 N102 U2 N101 17.5(8) . .
C105 N102 U2 U2 -108.1(12) . 2_775
C102 N102 U2 U2 95.3(9) . 2_775
C112 N103 U2 O5 58.5(9) . .
C109 N103 U2 O5 -103.8(11) . .
C112 N103 U2 O6 -117.8(9) . .
C109 N103 U2 O6 79.9(11) . .
C112 N103 U2 O6 -51.5(10) . 2_775
C109 N103 U2 O6 146.2(10) . 2_775
C112 N103 U2 N102 148.8(10) . .
C109 N103 U2 N102 -13.6(10) . .
C112 N103 U2 N104 -14.3(8) . .
C109 N103 U2 N104 -176.6(12) . .
C112 N103 U2 N101 125.4(9) . .
C109 N103 U2 N101 -36.9(12) . .
C112 N103 U2 U2 -90.4(9) . 2_775
C109 N103 U2 U2 107.2(10) . 2_775
C113 N104 U2 O5 -79.0(9) . .
C114 N104 U2 O5 71.9(9) . .
C113 N104 U2 O6 106.9(9) . .
C114 N104 U2 O6 -102.2(9) . .
C113 N104 U2 O6 175.5(10) . 2_775
C114 N104 U2 O6 -33.7(8) . 2_775
C113 N104 U2 N102 -4.9(11) . .
C114 N104 U2 N102 145.9(8) . .
C113 N104 U2 N103 17.4(9) . .
C114 N104 U2 N103 168.3(9) . .
C113 N104 U2 N101 -112.3(10) . .
C114 N104 U2 N101 38.5(11) . .
C113 N104 U2 U2 145.0(9) . 2_775
C114 N104 U2 U2 -64.1(8) . 2_775
C101 N101 U2 O5 80.5(9) . .
C142 N101 U2 O5 -70.5(10) . .
C101 N101 U2 O6 -105.6(9) . .
C142 N101 U2 O6 103.5(10) . .
C101 N101 U2 O6 -174.4(9) . 2_775
C142 N101 U2 O6 34.6(10) . 2_775
C101 N101 U2 N102 -16.8(8) . .
C142 N101 U2 N102 -167.8(10) . .
C101 N101 U2 N103 7.5(11) . .
C142 N101 U2 N103 -143.5(9) . .
C101 N101 U2 N104 113.8(9) . .
C142 N101 U2 N104 -37.1(12) . .
C101 N101 U2 U2 -143.9(8) . 2_775
C142 N101 U2 U2 65.1(9) . 2_775
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 0.000 0.000 0.500 544 154 ' '
2 0.500 0.500 1.000 516 143 ' '
