#------------------------------------------------------------------------------
#$Date: 2025-08-20 17:59:05 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301833 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/11/20/4112051.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_4112051
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            'C152 H192 Nd8 O16 Se18'
_chemical_formula_weight         4850.26
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 91.299(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.1260(11)
_cell_length_b                   16.9406(11)
_cell_length_c                   28.7584(18)
_cell_measurement_reflns_used    7403
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.38
_cell_volume                     8341.4(9)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            73627
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.425
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.7911
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            light_blue
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_description       lathe
_exptl_crystal_F_000             4648
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.106
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     874
_refine_ls_number_reflns         17064
_refine_ls_number_restraints     1228
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0404
_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)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0926
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                11677
_reflns_number_total             17064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja054261qsi20050628_122617.cif
_cod_data_source_block           nd8oxo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] 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^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4112051
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Nd1 Nd -0.23956(2) 0.46571(2) 0.090720(11) 0.04937(10) Uani 1 d .
Nd2 Nd 0.033260(19) 0.446982(19) 0.071328(10) 0.04051(9) Uani 1 d .
Nd3 Nd 0.15647(2) 0.62839(2) 0.041168(11) 0.04729(10) Uani 1 d .
Nd4 Nd -0.06128(2) 0.65124(2) 0.076220(11) 0.04511(9) Uani 1 d .
Se1 Se -0.11364(3) 0.50739(4) 0.022329(18) 0.04133(14) Uani 1 d .
Se2 Se -0.08403(4) 0.51349(4) 0.141556(19) 0.04594(15) Uani 1 d .
Se3 Se -0.24735(4) 0.63933(4) 0.07507(2) 0.05690(18) Uani 1 d .
Se4 Se -0.23440(4) 0.39625(5) 0.18298(2) 0.0656(2) Uani 1 d .
Se5 Se -0.31426(4) 0.42652(5) -0.00140(2) 0.0691(2) Uani 1 d .
Se6 Se -0.12925(4) 0.32948(4) 0.06064(2) 0.04823(16) Uani 1 d .
Se7 Se 0.18668(4) 0.50253(4) 0.11328(2) 0.05367(17) Uani 1 d .
Se8 Se 0.10820(4) 0.30960(4) 0.02023(2) 0.05158(17) Uani 1 d .
Se9 Se 0.06250(5) 0.77652(4) 0.06522(2) 0.06203(19) Uani 1 d .
O1 O 0.0463(2) 0.5812(2) 0.06886(12) 0.0397(9) Uani 1 d U
O2 O -0.3784(3) 0.4886(3) 0.11088(17) 0.0749(14) Uani 1 d DU
O3 O 0.0491(2) 0.3528(3) 0.13766(13) 0.0532(11) Uani 1 d U
O4 O 0.2575(3) 0.7107(3) 0.08347(17) 0.0792(15) Uani 1 d U
O5 O -0.0966(3) 0.7438(3) 0.13823(15) 0.0693(13) Uani 1 d U
C1 C -0.0496(4) 0.5247(4) 0.20554(19) 0.0474(15) Uani 1 d U
C2 C 0.0292(4) 0.5200(4) 0.2166(2) 0.0572(17) Uani 1 d U
H2 H 0.0658 0.5117 0.1928 0.069 Uiso 1 calc R
C3 C 0.0549(5) 0.5274(4) 0.2623(2) 0.0658(19) Uani 1 d U
H3 H 0.1091 0.5241 0.2697 0.079 Uiso 1 calc R
C4 C 0.0014(5) 0.5395(4) 0.2974(2) 0.069(2) Uani 1 d U
H4 H 0.0190 0.5442 0.3288 0.083 Uiso 1 calc R
C5 C -0.0751(5) 0.5446(4) 0.2865(2) 0.0670(19) Uani 1 d U
H5 H -0.1115 0.5537 0.3104 0.080 Uiso 1 calc R
C6 C -0.1017(4) 0.5368(4) 0.2409(2) 0.0571(17) Uani 1 d U
H6 H -0.1561 0.5398 0.2338 0.069 Uiso 1 calc R
C7 C -0.2917(4) 0.6754(5) 0.1319(3) 0.0667(19) Uani 1 d U
C8 C -0.3544(5) 0.7287(5) 0.1297(3) 0.084(2) Uani 1 d U
H8 H -0.3752 0.7452 0.1004 0.100 Uiso 1 calc R
C9 C -0.3859(6) 0.7571(6) 0.1702(4) 0.106(3) Uani 1 d U
H9 H -0.4283 0.7932 0.1685 0.127 Uiso 1 calc R
C10 C -0.3571(6) 0.7338(7) 0.2122(3) 0.109(3) Uani 1 d U
H10 H -0.3792 0.7538 0.2398 0.131 Uiso 1 calc R
C11 C -0.2966(7) 0.6822(7) 0.2150(3) 0.114(3) Uani 1 d U
H11 H -0.2766 0.6663 0.2447 0.137 Uiso 1 calc R
C12 C -0.2637(6) 0.6523(6) 0.1748(3) 0.094(3) Uani 1 d U
H12 H -0.2217 0.6158 0.1771 0.113 Uiso 1 calc R
C13 C -0.3263(4) 0.3332(5) 0.1915(3) 0.0670(19) Uani 1 d U
C14 C -0.3624(5) 0.3337(6) 0.2337(3) 0.091(2) Uani 1 d U
H14 H -0.3407 0.3641 0.2586 0.109 Uiso 1 calc R
C15 C -0.4304(5) 0.2903(7) 0.2406(4) 0.105(3) Uani 1 d U
H15 H -0.4559 0.2922 0.2695 0.126 Uiso 1 calc R
C16 C -0.4587(6) 0.2467(7) 0.2061(4) 0.113(3) Uani 1 d U
H16 H -0.5041 0.2161 0.2113 0.136 Uiso 1 calc R
C17 C -0.4257(5) 0.2435(6) 0.1632(4) 0.101(3) Uani 1 d U
H17 H -0.4479 0.2126 0.1387 0.121 Uiso 1 calc R
C18 C -0.3575(5) 0.2879(5) 0.1571(3) 0.085(2) Uani 1 d U
H18 H -0.3325 0.2862 0.1280 0.102 Uiso 1 calc R
C19 C -0.3730(5) 0.3328(6) 0.0095(3) 0.081(2) Uani 1 d U
C20 C -0.4516(6) 0.3270(7) -0.0045(4) 0.118(3) Uani 1 d U
H20 H -0.4774 0.3710 -0.0185 0.141 Uiso 1 calc R
C21 C -0.4921(6) 0.2563(8) 0.0022(4) 0.129(4) Uani 1 d U
H21 H -0.5448 0.2516 -0.0084 0.155 Uiso 1 calc R
C22 C -0.4572(7) 0.1957(9) 0.0232(4) 0.137(4) Uani 1 d U
H22 H -0.4854 0.1481 0.0277 0.165 Uiso 1 calc R
C23 C -0.3830(7) 0.2008(8) 0.0382(4) 0.137(4) Uani 1 d U
H23 H -0.3592 0.1574 0.0539 0.165 Uiso 1 calc R
C24 C -0.3405(6) 0.2695(7) 0.0306(3) 0.107(3) Uani 1 d U
H24 H -0.2873 0.2719 0.0407 0.129 Uiso 1 calc R
C25 C -0.1555(4) 0.2240(4) 0.0802(3) 0.0680(19) Uani 1 d U
C26 C -0.1739(4) 0.2067(5) 0.1248(3) 0.071(2) Uani 1 d U
H26 H -0.1737 0.2476 0.1474 0.085 Uiso 1 calc R
C27 C -0.1927(6) 0.1309(6) 0.1378(3) 0.101(3) Uani 1 d U
H27 H -0.2036 0.1204 0.1695 0.121 Uiso 1 calc R
C28 C -0.1958(8) 0.0735(7) 0.1080(4) 0.131(4) Uani 1 d U
H28 H -0.2088 0.0219 0.1181 0.158 Uiso 1 calc R
C29 C -0.1807(8) 0.0865(6) 0.0625(4) 0.143(4) Uani 1 d U
H29 H -0.1835 0.0445 0.0407 0.171 Uiso 1 calc R
C30 C -0.1606(7) 0.1642(5) 0.0481(3) 0.112(3) Uani 1 d U
H30 H -0.1506 0.1746 0.0163 0.135 Uiso 1 calc R
C31 C 0.2719(4) 0.4303(4) 0.1085(2) 0.0628(18) Uani 1 d U
C32 C 0.2914(4) 0.3979(5) 0.0665(3) 0.082(2) Uani 1 d U
H32 H 0.2630 0.4132 0.0392 0.099 Uiso 1 calc R
C33 C 0.3514(5) 0.3433(6) 0.0630(4) 0.114(3) Uani 1 d U
H33 H 0.3637 0.3207 0.0338 0.136 Uiso 1 calc R
C34 C 0.3924(6) 0.3229(7) 0.1024(4) 0.127(4) Uani 1 d U
H34 H 0.4334 0.2854 0.1006 0.152 Uiso 1 calc R
C35 C 0.3754(6) 0.3559(7) 0.1450(4) 0.117(3) Uani 1 d U
H35 H 0.4056 0.3422 0.1719 0.140 Uiso 1 calc R
C36 C 0.3136(5) 0.4094(6) 0.1481(3) 0.095(3) Uani 1 d U
H36 H 0.3005 0.4312 0.1774 0.114 Uiso 1 calc R
C37 C 0.1023(5) 0.2011(4) 0.0355(2) 0.0627(18) Uani 1 d U
C38 C 0.1660(8) 0.1558(7) 0.0323(5) 0.154(4) Uani 1 d U
H38 H 0.2140 0.1784 0.0231 0.185 Uiso 1 calc R
C39 C 0.1617(10) 0.0729(8) 0.0427(6) 0.182(5) Uani 1 d U
H39 H 0.2078 0.0418 0.0414 0.219 Uiso 1 calc R
C40 C 0.0961(9) 0.0390(7) 0.0539(5) 0.144(4) Uani 1 d U
H40 H 0.0927 -0.0166 0.0573 0.173 Uiso 1 calc R
C41 C 0.0339(8) 0.0853(7) 0.0602(4) 0.137(4) Uani 1 d U
H41 H -0.0132 0.0635 0.0713 0.164 Uiso 1 calc R
C42 C 0.0388(7) 0.1660(5) 0.0503(4) 0.114(3) Uani 1 d U
H42 H -0.0064 0.1975 0.0546 0.136 Uiso 1 calc R
C43 C 0.0955(4) 0.7720(4) 0.1298(2) 0.0598(17) Uani 1 d U
C44 C 0.1087(5) 0.8425(4) 0.1544(3) 0.073(2) Uani 1 d U
H44 H 0.0995 0.8918 0.1396 0.087 Uiso 1 calc R
C45 C 0.1352(5) 0.8402(5) 0.2002(3) 0.088(2) Uani 1 d U
H45 H 0.1443 0.8880 0.2167 0.106 Uiso 1 calc R
C46 C 0.1483(5) 0.7697(5) 0.2219(3) 0.078(2) Uani 1 d U
H46 H 0.1665 0.7688 0.2534 0.094 Uiso 1 calc R
C47 C 0.1357(5) 0.7011(5) 0.1991(2) 0.071(2) Uani 1 d U
H47 H 0.1454 0.6523 0.2144 0.086 Uiso 1 calc R
C48 C 0.1085(4) 0.7017(4) 0.1533(2) 0.0627(18) Uani 1 d U
H48 H 0.0986 0.6531 0.1378 0.075 Uiso 1 calc R
C49 C -0.4404(5) 0.5070(8) 0.0783(3) 0.133(4) Uani 1 d DU
H49A H -0.4558 0.4594 0.0603 0.159 Uiso 1 calc R
H49B H -0.4235 0.5483 0.0563 0.159 Uiso 1 calc R
C50 C -0.5057(6) 0.5352(9) 0.1052(4) 0.162(4) Uani 1 d DU
H50A H -0.5236 0.5872 0.0933 0.194 Uiso 1 calc R
H50B H -0.5498 0.4976 0.1026 0.194 Uiso 1 calc R
C51 C -0.4804(6) 0.5422(8) 0.1521(4) 0.151(4) Uani 1 d DU
H51A H -0.4697 0.5980 0.1600 0.181 Uiso 1 calc R
H51B H -0.5207 0.5218 0.1731 0.181 Uiso 1 calc R
C52 C -0.4122(6) 0.4972(7) 0.1562(3) 0.123(3) Uani 1 d DU
H52A H -0.4245 0.4446 0.1691 0.148 Uiso 1 calc R
H52B H -0.3745 0.5236 0.1777 0.148 Uiso 1 calc R
C53 C 0.1235(4) 0.3182(4) 0.1526(2) 0.0654(19) Uani 1 d U
H53A H 0.1497 0.3514 0.1767 0.079 Uiso 1 calc R
H53B H 0.1587 0.3121 0.1260 0.079 Uiso 1 calc R
C54 C 0.1014(5) 0.2378(5) 0.1726(3) 0.082(2) Uani 1 d U
H54A H 0.1145 0.1949 0.1507 0.098 Uiso 1 calc R
H54B H 0.1294 0.2282 0.2025 0.098 Uiso 1 calc R
C55 C 0.0140(5) 0.2417(5) 0.1795(3) 0.082(2) Uani 1 d U
H55A H -0.0139 0.2065 0.1572 0.098 Uiso 1 calc R
H55B H 0.0010 0.2259 0.2115 0.098 Uiso 1 calc R
C56 C -0.0071(4) 0.3249(4) 0.1709(2) 0.0622(18) Uani 1 d U
H56A H -0.0609 0.3291 0.1578 0.075 Uiso 1 calc R
H56B H -0.0034 0.3559 0.2000 0.075 Uiso 1 calc R
C57 C 0.3135(5) 0.6762(6) 0.1169(3) 0.103(3) Uani 1 d U
H57A H 0.3443 0.6341 0.1020 0.123 Uiso 1 calc R
H57B H 0.2860 0.6532 0.1436 0.123 Uiso 1 calc R
C58 C 0.3649(8) 0.7417(8) 0.1324(4) 0.148(4) Uani 1 d U
H58A H 0.3583 0.7519 0.1660 0.178 Uiso 1 calc R
H58B H 0.4203 0.7280 0.1273 0.178 Uiso 1 calc R
C59 C 0.3450(8) 0.8067(8) 0.1074(5) 0.163(4) Uani 1 d U
H59A H 0.3887 0.8212 0.0871 0.195 Uiso 1 calc R
H59B H 0.3361 0.8513 0.1289 0.195 Uiso 1 calc R
C60 C 0.2741(5) 0.7936(6) 0.0785(3) 0.104(3) Uani 1 d U
H60A H 0.2302 0.8260 0.0897 0.124 Uiso 1 calc R
H60B H 0.2835 0.8070 0.0456 0.124 Uiso 1 calc R
C61 C -0.0819(5) 0.7488(5) 0.1887(2) 0.082(2) Uani 1 d U
H61A H -0.1087 0.7052 0.2048 0.099 Uiso 1 calc R
H61B H -0.0252 0.7450 0.1959 0.099 Uiso 1 calc R
C62 C -0.1120(7) 0.8248(6) 0.2040(3) 0.123(3) Uani 1 d U
H62A H -0.1569 0.8174 0.2246 0.148 Uiso 1 calc R
H62B H -0.0709 0.8551 0.2210 0.148 Uiso 1 calc R
C63 C -0.1356(8) 0.8647(6) 0.1619(4) 0.152(4) Uani 1 d U
H63A H -0.1902 0.8831 0.1650 0.182 Uiso 1 calc R
H63B H -0.1023 0.9120 0.1581 0.182 Uiso 1 calc R
C64 C -0.1309(6) 0.8179(5) 0.1217(3) 0.095(3) Uani 1 d U
H64A H -0.0974 0.8432 0.0984 0.113 Uiso 1 calc R
H64B H -0.1834 0.8089 0.1076 0.113 Uiso 1 calc R
O6 O 0.2686(6) 0.5224(8) 0.2673(4) 0.198(4) Uani 1 d DU
C601 C 0.3254(10) 0.5793(9) 0.2500(6) 0.213(6) Uani 1 d DU
H60C H 0.3275 0.5781 0.2157 0.256 Uiso 1 calc R
H60D H 0.3131 0.6336 0.2603 0.256 Uiso 1 calc R
C602 C 0.3979(9) 0.5515(10) 0.2712(7) 0.220(6) Uani 1 d DU
H60E H 0.4424 0.5660 0.2515 0.264 Uiso 1 calc R
H60F H 0.4060 0.5761 0.3021 0.264 Uiso 1 calc R
C603 C 0.3936(9) 0.4708(10) 0.2756(7) 0.216(6) Uani 1 d DU
H60G H 0.4278 0.4514 0.3013 0.259 Uiso 1 calc R
H60H H 0.4077 0.4439 0.2464 0.259 Uiso 1 calc R
C604 C 0.3144(10) 0.4605(10) 0.2853(7) 0.214(6) Uani 1 d DU
H60I H 0.3082 0.4577 0.3194 0.257 Uiso 1 calc R
H60J H 0.2960 0.4099 0.2718 0.257 Uiso 1 calc R
O7 O 0.2719(9) 0.0822(13) 0.1703(7) 0.330(7) Uani 1 d DU
C701 C 0.3184(16) 0.0123(13) 0.1808(9) 0.338(8) Uani 1 d DU
H70A H 0.3160 -0.0013 0.2142 0.406 Uiso 1 calc R
H70B H 0.2996 -0.0334 0.1622 0.406 Uiso 1 calc R
C702 C 0.3970(12) 0.0332(16) 0.1685(10) 0.351(9) Uani 1 d DU
H70C H 0.4231 0.0660 0.1928 0.421 Uiso 1 calc R
H70D H 0.4293 -0.0138 0.1621 0.421 Uiso 1 calc R
C703 C 0.3796(15) 0.0770(16) 0.1276(8) 0.352(9) Uani 1 d DU
H70E H 0.3579 0.0428 0.1026 0.423 Uiso 1 calc R
H70F H 0.4263 0.1047 0.1163 0.423 Uiso 1 calc R
C704 C 0.3225(16) 0.1314(12) 0.1439(10) 0.340(8) Uani 1 d DU
H70G H 0.2937 0.1566 0.1176 0.408 Uiso 1 calc R
H70H H 0.3469 0.1729 0.1636 0.408 Uiso 1 calc R
O8 O 0.4069(16) 0.4843(13) 0.4792(9) 0.403(9) Uani 1 d DU
C801 C 0.3527(19) 0.425(2) 0.4927(9) 0.379(9) Uani 1 d DU
H80A H 0.3083 0.4471 0.5099 0.455 Uiso 1 calc R
H80B H 0.3777 0.3819 0.5107 0.455 Uiso 1 calc R
C802 C 0.3309(15) 0.4016(17) 0.4453(13) 0.378(10) Uani 1 d DU
H80C H 0.3315 0.3433 0.4434 0.454 Uiso 1 calc R
H80D H 0.2768 0.4194 0.4384 0.454 Uiso 1 calc R
C803 C 0.380(2) 0.433(2) 0.4110(7) 0.397(10) Uani 1 d DU
H80E H 0.3963 0.3905 0.3892 0.476 Uiso 1 calc R
H80F H 0.3535 0.4748 0.3930 0.476 Uiso 1 calc R
C804 C 0.4438(14) 0.462(2) 0.4347(12) 0.404(10) Uani 1 d DU
H80G H 0.4660 0.5084 0.4188 0.484 Uiso 1 calc R
H80H H 0.4849 0.4215 0.4394 0.484 Uiso 1 calc R
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'
Nd Nd -0.1943 3.0179 '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 Nd1 Se4 81.94(11) . .
O2 Nd1 Se3 80.88(12) . .
Se4 Nd1 Se3 122.62(2) . .
O2 Nd1 Se5 81.33(12) . .
Se4 Nd1 Se5 136.35(3) . .
Se3 Nd1 Se5 93.93(2) . .
O2 Nd1 Se1 144.17(11) . .
Se4 Nd1 Se1 132.81(2) . .
Se3 Nd1 Se1 72.679(19) . .
Se5 Nd1 Se1 76.91(2) . .
O2 Nd1 Se2 131.35(13) . .
Se4 Nd1 Se2 70.63(2) . .
Se3 Nd1 Se2 81.33(2) . .
Se5 Nd1 Se2 144.81(2) . .
Se1 Nd1 Se2 68.359(17) . .
O2 Nd1 Se6 140.15(13) . .
Se4 Nd1 Se6 86.99(2) . .
Se3 Nd1 Se6 135.61(2) . .
Se5 Nd1 Se6 80.77(2) . .
Se1 Nd1 Se6 63.152(17) . .
Se2 Nd1 Se6 78.789(19) . .
O1 Nd2 O3 130.55(13) . .
O1 Nd2 Se7 67.50(9) . .
O3 Nd2 Se7 79.34(10) . .
O1 Nd2 Se1 74.37(9) . .
O3 Nd2 Se1 130.18(10) . .
Se7 Nd2 Se1 141.83(2) . .
O1 Nd2 Se8 134.53(9) . .
O3 Nd2 Se8 80.85(10) . .
Se7 Nd2 Se8 93.35(2) . .
Se1 Nd2 Se8 112.777(19) . .
O1 Nd2 Se2 73.94(9) . .
O3 Nd2 Se2 78.16(10) . .
Se7 Nd2 Se2 101.41(2) . .
Se1 Nd2 Se2 68.677(17) . .
Se8 Nd2 Se2 151.50(2) . .
O1 Nd2 Se1 71.60(9) . 3_565
O3 Nd2 Se1 140.20(10) . 3_565
Se7 Nd2 Se1 82.636(19) . 3_565
Se1 Nd2 Se1 83.908(18) . 3_565
Se8 Nd2 Se1 65.066(17) . 3_565
Se2 Nd2 Se1 140.541(19) . 3_565
O1 Nd2 Se6 130.85(9) . .
O3 Nd2 Se6 76.81(10) . .
Se7 Nd2 Se6 156.133(19) . .
Se1 Nd2 Se6 59.430(17) . .
Se8 Nd2 Se6 82.152(19) . .
Se2 Nd2 Se6 74.472(18) . .
Se1 Nd2 Se6 115.808(18) 3_565 .
O1 Nd2 Nd4 31.01(9) . .
O3 Nd2 Nd4 126.07(10) . .
Se7 Nd2 Nd4 93.940(17) . .
Se1 Nd2 Nd4 50.538(13) . .
Se8 Nd2 Nd4 153.000(15) . .
Se2 Nd2 Nd4 50.551(13) . .
Se1 Nd2 Nd4 90.175(14) 3_565 .
Se6 Nd2 Nd4 100.663(15) . .
O1 Nd2 Nd3 30.91(9) . .
O3 Nd2 Nd3 129.29(10) . .
Se7 Nd2 Nd3 50.381(15) . .
Se1 Nd2 Nd3 94.549(15) . .
Se8 Nd2 Nd3 105.219(17) . .
Se2 Nd2 Nd3 102.966(16) . .
Se1 Nd2 Nd3 49.980(13) 3_565 .
Se6 Nd2 Nd3 153.324(14) . .
Nd4 Nd2 Nd3 61.266(10) . .
O1 Nd3 O4 127.52(14) . .
O1 Nd3 Se7 68.36(9) . .
O4 Nd3 Se7 87.34(13) . .
O1 Nd3 Se1 75.22(9) . 3_565
O4 Nd3 Se1 150.53(12) . 3_565
Se7 Nd3 Se1 84.99(2) . 3_565
O1 Nd3 Se6 108.53(9) . 3_565
O4 Nd3 Se6 115.14(13) . 3_565
Se7 Nd3 Se6 148.21(2) . 3_565
Se1 Nd3 Se6 64.285(18) 3_565 3_565
O1 Nd3 Se9 76.03(10) . .
O4 Nd3 Se9 78.26(13) . .
Se7 Nd3 Se9 120.44(2) . .
Se1 Nd3 Se9 129.67(2) 3_565 .
Se6 Nd3 Se9 87.44(2) 3_565 .
O1 Nd3 Se5 141.38(10) . 3_565
O4 Nd3 Se5 75.44(12) . 3_565
Se7 Nd3 Se5 84.49(2) . 3_565
Se1 Nd3 Se5 75.53(2) 3_565 3_565
Se6 Nd3 Se5 80.28(2) 3_565 3_565
Se9 Nd3 Se5 142.59(3) . 3_565
O1 Nd3 Nd2 32.03(10) . .
O4 Nd3 Nd2 135.26(13) . .
Se7 Nd3 Nd2 50.517(15) . .
Se1 Nd3 Nd2 53.056(13) 3_565 .
Se6 Nd3 Nd2 109.425(16) 3_565 .
Se9 Nd3 Nd2 108.060(18) . .
Se5 Nd3 Nd2 109.35(2) 3_565 .
O1 Nd3 Nd4 27.88(10) . .
O4 Nd3 Nd4 118.11(12) . .
Se7 Nd3 Nd4 92.442(16) . .
Se1 Nd3 Nd4 90.646(15) 3_565 .
Se6 Nd3 Nd4 95.674(16) 3_565 .
Se9 Nd3 Nd4 49.597(16) . .
Se5 Nd3 Nd4 166.03(2) 3_565 .
Nd2 Nd3 Nd4 59.190(9) . .
O1 Nd4 O5 129.19(15) . .
O1 Nd4 Se8 103.96(9) . 3_565
O5 Nd4 Se8 118.21(11) . 3_565
O1 Nd4 Se1 75.83(10) . .
O5 Nd4 Se1 144.40(12) . .
Se8 Nd4 Se1 68.051(19) 3_565 .
O1 Nd4 Se9 77.18(10) . .
O5 Nd4 Se9 79.19(12) . .
Se8 Nd4 Se9 85.43(2) 3_565 .
Se1 Nd4 Se9 135.68(2) . .
O1 Nd4 Se2 76.38(10) . .
O5 Nd4 Se2 90.25(11) . .
Se8 Nd4 Se2 136.22(2) 3_565 .
Se1 Nd4 Se2 69.809(18) . .
Se9 Nd4 Se2 135.00(2) . .
O1 Nd4 Se3 143.21(10) . .
O5 Nd4 Se3 77.66(12) . .
Se8 Nd4 Se3 75.736(19) 3_565 .
Se1 Nd4 Se3 70.018(19) . .
Se9 Nd4 Se3 138.23(2) . .
Se2 Nd4 Se3 79.352(19) . .
O1 Nd4 Nd2 32.27(10) . .
O5 Nd4 Nd2 135.61(11) . .
Se8 Nd4 Nd2 106.006(16) 3_565 .
Se1 Nd4 Nd2 51.001(13) . .
Se9 Nd4 Nd2 109.456(19) . .
Se2 Nd4 Nd2 52.107(14) . .
Se3 Nd4 Nd2 111.457(17) . .
O1 Nd4 Nd3 27.99(10) . .
O5 Nd4 Nd3 120.13(12) . .
Se8 Nd4 Nd3 91.198(16) 3_565 .
Se1 Nd4 Nd3 93.546(15) . .
Se9 Nd4 Nd3 50.659(16) . .
Se2 Nd4 Nd3 102.767(16) . .
Se3 Nd4 Nd3 161.823(17) . .
Nd2 Nd4 Nd3 59.544(9) . .
Nd4 Se1 Nd3 173.32(2) . 3_565
Nd4 Se1 Nd2 78.461(17) . .
Nd3 Se1 Nd2 102.22(2) 3_565 .
Nd4 Se1 Nd1 93.577(18) . .
Nd3 Se1 Nd1 92.763(19) 3_565 .
Nd2 Se1 Nd1 102.385(19) . .
Nd4 Se1 Nd2 96.355(19) . 3_565
Nd3 Se1 Nd2 76.966(16) 3_565 3_565
Nd2 Se1 Nd2 96.090(18) . 3_565
Nd1 Se1 Nd2 160.45(2) . 3_565
C1 Se2 Nd4 118.40(19) . .
C1 Se2 Nd2 117.99(19) . .
Nd4 Se2 Nd2 77.341(16) . .
C1 Se2 Nd1 135.47(19) . .
Nd4 Se2 Nd1 91.703(18) . .
Nd2 Se2 Nd1 99.199(19) . .
C7 Se3 Nd1 101.7(2) . .
C7 Se3 Nd4 112.7(2) . .
Nd1 Se3 Nd4 91.119(19) . .
C13 Se4 Nd1 109.5(2) . .
C19 Se5 Nd1 104.8(2) . .
C19 Se5 Nd3 106.1(3) . 3_565
Nd1 Se5 Nd3 91.97(2) . 3_565
C25 Se6 Nd3 117.9(2) . 3_565
C25 Se6 Nd1 117.2(2) . .
Nd3 Se6 Nd1 90.733(19) 3_565 .
C25 Se6 Nd2 134.8(2) . .
Nd3 Se6 Nd2 93.240(18) 3_565 .
Nd1 Se6 Nd2 92.358(19) . .
C31 Se7 Nd3 121.6(2) . .
C31 Se7 Nd2 115.6(2) . .
Nd3 Se7 Nd2 79.102(17) . .
C37 Se8 Nd4 115.0(2) . 3_565
C37 Se8 Nd2 127.1(2) . .
Nd4 Se8 Nd2 99.96(2) 3_565 .
C43 Se9 Nd4 93.6(2) . .
C43 Se9 Nd3 92.3(2) . .
Nd4 Se9 Nd3 79.74(2) . .
Nd4 O1 Nd3 124.12(17) . .
Nd4 O1 Nd2 116.72(16) . .
Nd3 O1 Nd2 117.06(16) . .
C49 O2 C52 105.1(6) . .
C49 O2 Nd1 125.3(5) . .
C52 O2 Nd1 129.1(5) . .
C56 O3 C53 105.3(5) . .
C56 O3 Nd2 130.4(4) . .
C53 O3 Nd2 124.2(4) . .
C60 O4 C57 109.1(6) . .
C60 O4 Nd3 128.8(5) . .
C57 O4 Nd3 122.0(5) . .
C64 O5 C61 109.3(5) . .
C64 O5 Nd4 114.6(4) . .
C61 O5 Nd4 135.5(4) . .
C2 C1 C6 118.8(6) . .
C2 C1 Se2 119.4(5) . .
C6 C1 Se2 121.8(5) . .
C3 C2 C1 120.2(6) . .
C2 C3 C4 120.1(7) . .
C5 C4 C3 119.6(6) . .
C4 C5 C6 120.8(7) . .
C1 C6 C5 120.4(7) . .
C12 C7 C8 118.3(7) . .
C12 C7 Se3 122.6(6) . .
C8 C7 Se3 119.1(6) . .
C9 C8 C7 120.1(9) . .
C10 C9 C8 120.6(9) . .
C9 C10 C11 120.3(9) . .
C10 C11 C12 120.4(10) . .
C7 C12 C11 120.3(9) . .
C18 C13 C14 118.2(8) . .
C18 C13 Se4 122.2(6) . .
C14 C13 Se4 119.7(7) . .
C13 C14 C15 121.0(9) . .
C16 C15 C14 118.9(10) . .
C15 C16 C17 123.1(11) . .
C16 C17 C18 116.8(10) . .
C13 C18 C17 122.0(9) . .
C24 C19 C20 117.3(10) . .
C24 C19 Se5 121.5(6) . .
C20 C19 Se5 121.2(9) . .
C19 C20 C21 119.8(12) . .
C22 C21 C20 120.3(12) . .
C21 C22 C23 120.9(13) . .
C22 C23 C24 120.0(13) . .
C19 C24 C23 121.5(10) . .
C26 C25 C30 117.6(8) . .
C26 C25 Se6 122.4(6) . .
C30 C25 Se6 119.9(6) . .
C25 C26 C27 121.3(8) . .
C28 C27 C26 121.7(10) . .
C27 C28 C29 120.6(11) . .
C28 C29 C30 118.9(11) . .
C25 C30 C29 119.9(9) . .
C32 C31 C36 119.5(7) . .
C32 C31 Se7 121.3(5) . .
C36 C31 Se7 119.2(6) . .
C31 C32 C33 121.7(8) . .
C34 C33 C32 118.4(10) . .
C33 C34 C35 121.2(10) . .
C34 C35 C36 119.6(9) . .
C31 C36 C35 119.5(9) . .
C42 C37 C38 116.4(9) . .
C42 C37 Se8 124.1(7) . .
C38 C37 Se8 119.5(8) . .
C37 C38 C39 120.0(12) . .
C40 C39 C38 121.9(13) . .
C39 C40 C41 117.8(12) . .
C40 C41 C42 119.6(12) . .
C37 C42 C41 124.0(11) . .
C48 C43 C44 117.5(6) . .
C48 C43 Se9 123.0(5) . .
C44 C43 Se9 119.5(5) . .
C45 C44 C43 120.1(7) . .
C46 C45 C44 120.5(7) . .
C47 C46 C45 120.6(7) . .
C46 C47 C48 120.1(8) . .
C43 C48 C47 121.2(7) . .
O2 C49 C50 106.8(8) . .
C51 C50 C49 108.2(9) . .
C52 C51 C50 105.9(9) . .
C51 C52 O2 109.3(8) . .
O3 C53 C54 104.3(6) . .
C55 C54 C53 105.3(6) . .
C56 C55 C54 105.0(6) . .
O3 C56 C55 105.0(6) . .
O4 C57 C58 105.9(9) . .
C59 C58 C57 108.0(10) . .
C58 C59 C60 111.8(11) . .
O4 C60 C59 104.6(9) . .
C62 C61 O5 107.2(7) . .
C63 C62 C61 104.8(8) . .
C64 C63 C62 114.0(9) . .
C63 C64 O5 104.3(8) . .
C604 O6 C601 104.3(10) . .
C602 C601 O6 102.4(11) . .
C603 C602 C601 108.3(14) . .
C602 C603 C604 101.3(14) . .
C603 C604 O6 111.6(13) . .
C704 O7 C701 104.4(13) . .
C702 C701 O7 104.9(15) . .
C703 C702 C701 98.8(16) . .
C702 C703 C704 101.4(17) . .
C703 C704 O7 103.0(15) . .
C801 O8 C804 110.3(17) . .
O8 C801 C802 95.4(14) . .
C803 C802 C801 113.8(16) . .
C804 C803 C802 105.7(17) . .
C803 C804 O8 100.1(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Nd1 O2 2.491(4) .
Nd1 Se4 2.9019(7) .
Nd1 Se3 2.9781(8) .
Nd1 Se5 2.9904(8) .
Nd1 Se1 3.0348(7) .
Nd1 Se2 3.1162(7) .
Nd1 Se6 3.1172(8) .
Nd2 O1 2.286(4) .
Nd2 O3 2.497(4) .
Nd2 Se7 3.0169(7) .
Nd2 Se1 3.0333(7) .
Nd2 Se8 3.0508(7) .
Nd2 Se2 3.0931(7) .
Nd2 Se1 3.1488(6) 3_565
Nd2 Se6 3.4298(7) .
Nd2 Nd4 3.8242(5) .
Nd2 Nd3 3.8383(5) .
Nd3 O1 2.214(4) .
Nd3 O4 2.514(5) .
Nd3 Se7 3.0109(7) .
Nd3 Se1 3.0172(7) 3_565
Nd3 Se6 3.0390(7) 3_565
Nd3 Se9 3.0686(8) .
Nd3 Se5 3.1009(8) 3_565
Nd3 Nd4 3.9044(5) .
Nd4 O1 2.206(4) .
Nd4 O5 2.461(4) .
Nd4 Se8 2.9460(7) 3_565
Nd4 Se1 3.0134(7) .
Nd4 Se9 3.0215(8) .
Nd4 Se2 3.0266(7) .
Nd4 Se3 3.1924(8) .
Se1 Nd3 3.0170(7) 3_565
Se1 Nd2 3.1487(6) 3_565
Se2 C1 1.929(6) .
Se3 C7 1.917(7) .
Se4 C13 1.923(8) .
Se5 C19 1.909(9) .
Se5 Nd3 3.1008(8) 3_565
Se6 C25 1.930(7) .
Se6 Nd3 3.0390(7) 3_565
Se7 C31 1.912(7) .
Se8 C37 1.894(7) .
Se8 Nd4 2.9459(7) 3_565
Se9 C43 1.930(7) .
O2 C49 1.435(9) .
O2 C52 1.445(9) .
O3 C56 1.450(7) .
O3 C53 1.459(7) .
O4 C60 1.441(10) .
O4 C57 1.463(10) .
O5 C64 1.461(9) .
O5 C61 1.470(8) .
C1 C2 1.382(9) .
C1 C6 1.384(8) .
C2 C3 1.380(8) .
C3 C4 1.395(10) .
C4 C5 1.343(10) .
C5 C6 1.386(9) .
C7 C12 1.372(10) .
C7 C8 1.403(10) .
C8 C9 1.380(11) .
C9 C10 1.353(13) .
C10 C11 1.356(13) .
C11 C12 1.394(11) .
C13 C18 1.352(11) .
C13 C14 1.373(10) .
C14 C15 1.395(12) .
C15 C16 1.319(14) .
C16 C17 1.371(13) .
C17 C18 1.403(12) .
C19 C24 1.347(13) .
C19 C20 1.400(11) .
C20 C21 1.400(15) .
C21 C22 1.326(16) .
C22 C23 1.335(15) .
C23 C24 1.394(13) .
C25 C26 1.357(9) .
C25 C30 1.372(11) .
C26 C27 1.377(11) .
C27 C28 1.297(14) .
C28 C29 1.357(14) .
C29 C30 1.425(13) .
C31 C32 1.375(10) .
C31 C36 1.377(10) .
C32 C33 1.388(11) .
C33 C34 1.364(13) .
C34 C35 1.383(14) .
C35 C36 1.399(12) .
C37 C42 1.318(12) .
C37 C38 1.338(13) .
C38 C39 1.438(16) .
C39 C40 1.308(17) .
C40 C41 1.338(15) .
C41 C42 1.399(13) .
C43 C48 1.385(9) .
C43 C44 1.403(9) .
C44 C45 1.386(10) .
C45 C46 1.364(11) .
C46 C47 1.349(10) .
C47 C48 1.387(9) .
C49 C50 1.455(11) .
C50 C51 1.410(12) .
C51 C52 1.396(11) .
C53 C54 1.530(10) .
C54 C55 1.516(11) .
C55 C56 1.476(9) .
C57 C58 1.481(13) .
C58 C59 1.353(16) .
C59 C60 1.473(14) .
C61 C62 1.458(11) .
C62 C63 1.437(13) .
C63 C64 1.407(12) .
O6 C604 1.403(13) .
O6 C601 1.464(13) .
C601 C602 1.448(14) .
C602 C603 1.375(15) .
C603 C604 1.403(15) .
O7 C704 1.432(15) .
O7 C701 1.455(16) .
C701 C702 1.443(17) .
C702 C703 1.417(17) .
C703 C704 1.430(17) .
O8 C801 1.424(17) .
O8 C804 1.490(17) .
C801 C802 1.460(17) .
C802 C803 1.416(18) .
C803 C804 1.362(18) .
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 Nd2 Nd3 O1 -105.6(2) . .
Se7 Nd2 Nd3 O1 -114.57(17) . .
Se1 Nd2 Nd3 O1 48.76(16) . .
Se8 Nd2 Nd3 O1 163.86(16) . .
Se2 Nd2 Nd3 O1 -20.38(16) . .
Se1 Nd2 Nd3 O1 126.89(16) 3_565 .
Se6 Nd2 Nd3 O1 60.78(17) . .
Nd4 Nd2 Nd3 O1 9.18(16) . .
O1 Nd2 Nd3 O4 91.0(2) . .
O3 Nd2 Nd3 O4 -14.5(2) . .
Se7 Nd2 Nd3 O4 -23.52(18) . .
Se1 Nd2 Nd3 O4 139.81(18) . .
Se8 Nd2 Nd3 O4 -105.10(18) . .
Se2 Nd2 Nd3 O4 70.66(18) . .
Se1 Nd2 Nd3 O4 -142.07(18) 3_565 .
Se6 Nd2 Nd3 O4 151.82(18) . .
Nd4 Nd2 Nd3 O4 100.23(18) . .
O1 Nd2 Nd3 Se7 114.57(16) . .
O3 Nd2 Nd3 Se7 8.98(13) . .
Se1 Nd2 Nd3 Se7 163.33(2) . .
Se8 Nd2 Nd3 Se7 -81.57(2) . .
Se2 Nd2 Nd3 Se7 94.19(2) . .
Se1 Nd2 Nd3 Se7 -118.55(2) 3_565 .
Se6 Nd2 Nd3 Se7 175.35(4) . .
Nd4 Nd2 Nd3 Se7 123.75(2) . .
O1 Nd2 Nd3 Se1 -126.89(16) . 3_565
O3 Nd2 Nd3 Se1 127.53(13) . 3_565
Se7 Nd2 Nd3 Se1 118.55(2) . 3_565
Se1 Nd2 Nd3 Se1 -78.12(2) . 3_565
Se8 Nd2 Nd3 Se1 36.97(2) . 3_565
Se2 Nd2 Nd3 Se1 -147.27(2) . 3_565
Se6 Nd2 Nd3 Se1 -66.11(4) . 3_565
Nd4 Nd2 Nd3 Se1 -117.705(17) . 3_565
O1 Nd2 Nd3 Se6 -94.12(16) . 3_565
O3 Nd2 Nd3 Se6 160.30(13) . 3_565
Se7 Nd2 Nd3 Se6 151.31(3) . 3_565
Se1 Nd2 Nd3 Se6 -45.36(2) . 3_565
Se8 Nd2 Nd3 Se6 69.74(2) . 3_565
Se2 Nd2 Nd3 Se6 -114.50(2) . 3_565
Se1 Nd2 Nd3 Se6 32.77(2) 3_565 3_565
Se6 Nd2 Nd3 Se6 -33.34(5) . 3_565
Nd4 Nd2 Nd3 Se6 -84.937(18) . 3_565
O1 Nd2 Nd3 Se9 -0.38(16) . .
O3 Nd2 Nd3 Se9 -105.97(13) . .
Se7 Nd2 Nd3 Se9 -114.95(2) . .
Se1 Nd2 Nd3 Se9 48.38(2) . .
Se8 Nd2 Nd3 Se9 163.48(2) . .
Se2 Nd2 Nd3 Se9 -20.77(2) . .
Se1 Nd2 Nd3 Se9 126.50(2) 3_565 .
Se6 Nd2 Nd3 Se9 60.40(4) . .
Nd4 Nd2 Nd3 Se9 8.799(16) . .
O1 Nd2 Nd3 Se5 179.66(16) . 3_565
O3 Nd2 Nd3 Se5 74.08(13) . 3_565
Se7 Nd2 Nd3 Se5 65.09(2) . 3_565
Se1 Nd2 Nd3 Se5 -131.576(19) . 3_565
Se8 Nd2 Nd3 Se5 -16.48(2) . 3_565
Se2 Nd2 Nd3 Se5 159.279(19) . 3_565
Se1 Nd2 Nd3 Se5 -53.45(2) 3_565 3_565
Se6 Nd2 Nd3 Se5 -119.56(4) . 3_565
Nd4 Nd2 Nd3 Se5 -171.157(18) . 3_565
O1 Nd2 Nd3 Nd4 -9.18(16) . .
O3 Nd2 Nd3 Nd4 -114.77(13) . .
Se7 Nd2 Nd3 Nd4 -123.75(2) . .
Se1 Nd2 Nd3 Nd4 39.582(13) . .
Se8 Nd2 Nd3 Nd4 154.677(16) . .
Se2 Nd2 Nd3 Nd4 -29.564(14) . .
Se1 Nd2 Nd3 Nd4 117.705(17) 3_565 .
Se6 Nd2 Nd3 Nd4 51.60(3) . .
O3 Nd2 Nd4 O1 110.5(2) . .
Se7 Nd2 Nd4 O1 30.79(16) . .
Se1 Nd2 Nd4 O1 -133.80(16) . .
Se8 Nd2 Nd4 O1 -74.54(17) . .
Se2 Nd2 Nd4 O1 132.33(16) . .
Se1 Nd2 Nd4 O1 -51.84(16) 3_565 .
Se6 Nd2 Nd4 O1 -168.18(16) . .
Nd3 Nd2 Nd4 O1 -9.16(16) . .
O1 Nd2 Nd4 O5 -94.2(2) . .
O3 Nd2 Nd4 O5 16.2(2) . .
Se7 Nd2 Nd4 O5 -63.46(17) . .
Se1 Nd2 Nd4 O5 131.95(17) . .
Se8 Nd2 Nd4 O5 -168.79(18) . .
Se2 Nd2 Nd4 O5 38.08(17) . .
Se1 Nd2 Nd4 O5 -146.09(17) 3_565 .
Se6 Nd2 Nd4 O5 97.57(17) . .
Nd3 Nd2 Nd4 O5 -103.40(17) . .
O1 Nd2 Nd4 Se8 90.91(16) . 3_565
O3 Nd2 Nd4 Se8 -158.63(12) . 3_565
Se7 Nd2 Nd4 Se8 121.69(2) . 3_565
Se1 Nd2 Nd4 Se8 -42.89(2) . 3_565
Se8 Nd2 Nd4 Se8 16.37(5) . 3_565
Se2 Nd2 Nd4 Se8 -136.76(2) . 3_565
Se1 Nd2 Nd4 Se8 39.06(2) 3_565 3_565
Se6 Nd2 Nd4 Se8 -77.27(2) . 3_565
Nd3 Nd2 Nd4 Se8 81.752(18) . 3_565
O1 Nd2 Nd4 Se1 133.80(16) . .
O3 Nd2 Nd4 Se1 -115.74(12) . .
Se7 Nd2 Nd4 Se1 164.58(2) . .
Se8 Nd2 Nd4 Se1 59.26(4) . .
Se2 Nd2 Nd4 Se1 -93.87(2) . .
Se1 Nd2 Nd4 Se1 81.95(2) 3_565 .
Se6 Nd2 Nd4 Se1 -34.379(18) . .
Nd3 Nd2 Nd4 Se1 124.643(17) . .
O1 Nd2 Nd4 Se9 0.14(16) . .
O3 Nd2 Nd4 Se9 110.60(12) . .
Se7 Nd2 Nd4 Se9 30.93(2) . .
Se1 Nd2 Nd4 Se9 -133.66(2) . .
Se8 Nd2 Nd4 Se9 -74.39(4) . .
Se2 Nd2 Nd4 Se9 132.48(2) . .
Se1 Nd2 Nd4 Se9 -51.70(2) 3_565 .
Se6 Nd2 Nd4 Se9 -168.035(19) . .
Nd3 Nd2 Nd4 Se9 -9.012(16) . .
O1 Nd2 Nd4 Se2 -132.33(16) . .
O3 Nd2 Nd4 Se2 -21.87(12) . .
Se7 Nd2 Nd4 Se2 -101.55(2) . .
Se1 Nd2 Nd4 Se2 93.87(2) . .
Se8 Nd2 Nd4 Se2 153.13(4) . .
Se1 Nd2 Nd4 Se2 175.82(2) 3_565 .
Se6 Nd2 Nd4 Se2 59.49(2) . .
Nd3 Nd2 Nd4 Se2 -141.489(18) . .
O1 Nd2 Nd4 Se3 171.55(16) . .
O3 Nd2 Nd4 Se3 -77.99(12) . .
Se7 Nd2 Nd4 Se3 -157.668(19) . .
Se1 Nd2 Nd4 Se3 37.75(2) . .
Se8 Nd2 Nd4 Se3 97.01(4) . .
Se2 Nd2 Nd4 Se3 -56.12(2) . .
Se1 Nd2 Nd4 Se3 119.701(19) 3_565 .
Se6 Nd2 Nd4 Se3 3.37(2) . .
Nd3 Nd2 Nd4 Se3 162.391(17) . .
O1 Nd2 Nd4 Nd3 9.16(16) . .
O3 Nd2 Nd4 Nd3 119.61(12) . .
Se7 Nd2 Nd4 Nd3 39.941(15) . .
Se1 Nd2 Nd4 Nd3 -124.643(17) . .
Se8 Nd2 Nd4 Nd3 -65.38(4) . .
Se2 Nd2 Nd4 Nd3 141.489(18) . .
Se1 Nd2 Nd4 Nd3 -42.689(13) 3_565 .
Se6 Nd2 Nd4 Nd3 -159.022(14) . .
O4 Nd3 Nd4 O1 -117.8(2) . .
Se7 Nd3 Nd4 O1 -29.54(19) . .
Se1 Nd3 Nd4 O1 55.47(19) 3_565 .
Se6 Nd3 Nd4 O1 119.69(19) 3_565 .
Se9 Nd3 Nd4 O1 -158.56(19) . .
Se5 Nd3 Nd4 O1 47.4(2) 3_565 .
Nd2 Nd3 Nd4 O1 10.43(19) . .
O1 Nd3 Nd4 O5 117.7(2) . .
O4 Nd3 Nd4 O5 -0.1(2) . .
Se7 Nd3 Nd4 O5 88.14(13) . .
Se1 Nd3 Nd4 O5 173.15(13) 3_565 .
Se6 Nd3 Nd4 O5 -122.63(13) 3_565 .
Se9 Nd3 Nd4 O5 -40.88(13) . .
Se5 Nd3 Nd4 O5 165.04(14) 3_565 .
Nd2 Nd3 Nd4 O5 128.11(13) . .
O1 Nd3 Nd4 Se8 -118.35(19) . 3_565
O4 Nd3 Nd4 Se8 123.83(15) . 3_565
Se7 Nd3 Nd4 Se8 -147.88(2) . 3_565
Se1 Nd3 Nd4 Se8 -62.88(2) 3_565 3_565
Se6 Nd3 Nd4 Se8 1.34(2) 3_565 3_565
Se9 Nd3 Nd4 Se8 83.09(2) . 3_565
Se5 Nd3 Nd4 Se8 -70.99(8) 3_565 3_565
Nd2 Nd3 Nd4 Se8 -107.918(17) . 3_565
O1 Nd3 Nd4 Se1 -50.26(19) . .
O4 Nd3 Nd4 Se1 -168.09(15) . .
Se7 Nd3 Nd4 Se1 -79.80(2) . .
Se1 Nd3 Nd4 Se1 5.21(2) 3_565 .
Se6 Nd3 Nd4 Se1 69.425(19) 3_565 .
Se9 Nd3 Nd4 Se1 151.17(2) . .
Se5 Nd3 Nd4 Se1 -2.91(8) 3_565 .
Nd2 Nd3 Nd4 Se1 -39.836(13) . .
O1 Nd3 Nd4 Se9 158.56(19) . .
O4 Nd3 Nd4 Se9 40.74(15) . .
Se7 Nd3 Nd4 Se9 129.02(2) . .
Se1 Nd3 Nd4 Se9 -145.97(2) 3_565 .
Se6 Nd3 Nd4 Se9 -81.75(2) 3_565 .
Se5 Nd3 Nd4 Se9 -154.08(8) 3_565 .
Nd2 Nd3 Nd4 Se9 168.99(2) . .
O1 Nd3 Nd4 Se2 19.83(19) . .
O4 Nd3 Nd4 Se2 -98.00(15) . .
Se7 Nd3 Nd4 Se2 -9.71(2) . .
Se1 Nd3 Nd4 Se2 75.297(19) 3_565 .
Se6 Nd3 Nd4 Se2 139.52(2) 3_565 .
Se9 Nd3 Nd4 Se2 -138.74(2) . .
Se5 Nd3 Nd4 Se2 67.18(8) 3_565 .
Nd2 Nd3 Nd4 Se2 30.254(15) . .
O1 Nd3 Nd4 Se3 -74.92(19) . .
O4 Nd3 Nd4 Se3 167.25(16) . .
Se7 Nd3 Nd4 Se3 -104.46(6) . .
Se1 Nd3 Nd4 Se3 -19.45(6) 3_565 .
Se6 Nd3 Nd4 Se3 44.77(6) 3_565 .
Se9 Nd3 Nd4 Se3 126.51(6) . .
Se5 Nd3 Nd4 Se3 -27.57(10) 3_565 .
Nd2 Nd3 Nd4 Se3 -64.50(5) . .
O1 Nd3 Nd4 Nd2 -10.43(19) . .
O4 Nd3 Nd4 Nd2 -128.25(15) . .
Se7 Nd3 Nd4 Nd2 -39.965(15) . .
Se1 Nd3 Nd4 Nd2 45.043(13) 3_565 .
Se6 Nd3 Nd4 Nd2 109.261(16) 3_565 .
Se9 Nd3 Nd4 Nd2 -168.99(2) . .
Se5 Nd3 Nd4 Nd2 36.93(7) 3_565 .
O1 Nd4 Se1 Nd3 -73.1(2) . 3_565
O5 Nd4 Se1 Nd3 146.8(3) . 3_565
Se8 Nd4 Se1 Nd3 38.6(2) 3_565 3_565
Se9 Nd4 Se1 Nd3 -19.0(2) . 3_565
Se2 Nd4 Se1 Nd3 -153.6(2) . 3_565
Se3 Nd4 Se1 Nd3 120.8(2) . 3_565
Nd2 Nd4 Se1 Nd3 -96.5(2) . 3_565
Nd3 Nd4 Se1 Nd3 -51.3(2) . 3_565
O1 Nd4 Se1 Nd2 23.42(9) . .
O5 Nd4 Se1 Nd2 -116.64(19) . .
Se8 Nd4 Se1 Nd2 135.14(2) 3_565 .
Se9 Nd4 Se1 Nd2 77.54(3) . .
Se2 Nd4 Se1 Nd2 -57.026(16) . .
Se3 Nd4 Se1 Nd2 -142.681(19) . .
Nd3 Nd4 Se1 Nd2 45.279(13) . .
O1 Nd4 Se1 Nd1 125.34(9) . .
O5 Nd4 Se1 Nd1 -14.72(19) . .
Se8 Nd4 Se1 Nd1 -122.94(2) 3_565 .
Se9 Nd4 Se1 Nd1 179.46(3) . .
Se2 Nd4 Se1 Nd1 44.895(17) . .
Se3 Nd4 Se1 Nd1 -40.760(17) . .
Nd2 Nd4 Se1 Nd1 101.921(18) . .
Nd3 Nd4 Se1 Nd1 147.200(14) . .
O1 Nd4 Se1 Nd2 -71.52(9) . 3_565
O5 Nd4 Se1 Nd2 148.41(19) . 3_565
Se8 Nd4 Se1 Nd2 40.197(19) 3_565 3_565
Se9 Nd4 Se1 Nd2 -17.41(3) . 3_565
Se2 Nd4 Se1 Nd2 -151.97(2) . 3_565
Se3 Nd4 Se1 Nd2 122.37(2) . 3_565
Nd2 Nd4 Se1 Nd2 -94.945(18) . 3_565
Nd3 Nd4 Se1 Nd2 -49.666(15) . 3_565
O1 Nd2 Se1 Nd4 -22.71(9) . .
O3 Nd2 Se1 Nd4 107.63(13) . .
Se7 Nd2 Se1 Nd4 -25.41(3) . .
Se8 Nd2 Se1 Nd4 -154.963(19) . .
Se2 Nd2 Se1 Nd4 55.797(16) . .
Se1 Nd2 Se1 Nd4 -95.269(18) 3_565 .
Se6 Nd2 Se1 Nd4 139.87(2) . .
Nd3 Nd2 Se1 Nd4 -46.359(13) . .
O1 Nd2 Se1 Nd3 150.49(9) . 3_565
O3 Nd2 Se1 Nd3 -79.16(13) . 3_565
Se7 Nd2 Se1 Nd3 147.80(3) . 3_565
Se8 Nd2 Se1 Nd3 18.24(3) . 3_565
Se2 Nd2 Se1 Nd3 -131.00(2) . 3_565
Se1 Nd2 Se1 Nd3 77.938(18) 3_565 3_565
Se6 Nd2 Se1 Nd3 -46.920(18) . 3_565
Nd4 Nd2 Se1 Nd3 173.21(2) . 3_565
Nd3 Nd2 Se1 Nd3 126.848(15) . 3_565
O1 Nd2 Se1 Nd1 -113.88(9) . .
O3 Nd2 Se1 Nd1 16.47(13) . .
Se7 Nd2 Se1 Nd1 -116.58(3) . .
Se8 Nd2 Se1 Nd1 113.87(2) . .
Se2 Nd2 Se1 Nd1 -35.370(19) . .
Se1 Nd2 Se1 Nd1 173.56(3) 3_565 .
Se6 Nd2 Se1 Nd1 48.706(18) . .
Nd4 Nd2 Se1 Nd1 -91.166(19) . .
Nd3 Nd2 Se1 Nd1 -137.526(17) . .
O1 Nd2 Se1 Nd2 72.56(9) . 3_565
O3 Nd2 Se1 Nd2 -157.10(13) . 3_565
Se7 Nd2 Se1 Nd2 69.86(3) . 3_565
Se8 Nd2 Se1 Nd2 -59.69(2) . 3_565
Se2 Nd2 Se1 Nd2 151.07(2) . 3_565
Se1 Nd2 Se1 Nd2 0.0 3_565 3_565
Se6 Nd2 Se1 Nd2 -124.86(2) . 3_565
Nd4 Nd2 Se1 Nd2 95.268(19) . 3_565
Nd3 Nd2 Se1 Nd2 48.909(14) . 3_565
O2 Nd1 Se1 Nd4 87.9(2) . .
Se4 Nd1 Se1 Nd4 -75.18(3) . .
Se3 Nd1 Se1 Nd4 43.551(19) . .
Se5 Nd1 Se1 Nd4 141.96(2) . .
Se2 Nd1 Se1 Nd4 -43.803(17) . .
Se6 Nd1 Se1 Nd4 -131.88(2) . .
O2 Nd1 Se1 Nd3 -90.0(2) . 3_565
Se4 Nd1 Se1 Nd3 106.93(3) . 3_565
Se3 Nd1 Se1 Nd3 -134.34(2) . 3_565
Se5 Nd1 Se1 Nd3 -35.93(2) . 3_565
Se2 Nd1 Se1 Nd3 138.31(2) . 3_565
Se6 Nd1 Se1 Nd3 50.234(18) . 3_565
O2 Nd1 Se1 Nd2 166.8(2) . .
Se4 Nd1 Se1 Nd2 3.78(4) . .
Se3 Nd1 Se1 Nd2 122.51(2) . .
Se5 Nd1 Se1 Nd2 -139.08(2) . .
Se2 Nd1 Se1 Nd2 35.157(19) . .
Se6 Nd1 Se1 Nd2 -52.917(19) . .
O2 Nd1 Se1 Nd2 -32.6(2) . 3_565
Se4 Nd1 Se1 Nd2 164.33(6) . 3_565
Se3 Nd1 Se1 Nd2 -76.94(7) . 3_565
Se5 Nd1 Se1 Nd2 21.47(7) . 3_565
Se2 Nd1 Se1 Nd2 -164.29(7) . 3_565
Se6 Nd1 Se1 Nd2 107.63(7) . 3_565
O1 Nd4 Se2 C1 91.2(2) . .
O5 Nd4 Se2 C1 -39.3(2) . .
Se8 Nd4 Se2 C1 -172.7(2) 3_565 .
Se1 Nd4 Se2 C1 170.9(2) . .
Se9 Nd4 Se2 C1 35.6(2) . .
Se3 Nd4 Se2 C1 -116.7(2) . .
Nd2 Nd4 Se2 C1 115.2(2) . .
Nd3 Nd4 Se2 C1 81.8(2) . .
O1 Nd4 Se2 Nd2 -23.96(9) . .
O5 Nd4 Se2 Nd2 -154.44(12) . .
Se8 Nd4 Se2 Nd2 72.12(3) 3_565 .
Se1 Nd4 Se2 Nd2 55.706(16) . .
Se9 Nd4 Se2 Nd2 -79.55(3) . .
Se3 Nd4 Se2 Nd2 128.168(19) . .
Nd3 Nd4 Se2 Nd2 -33.391(15) . .
O1 Nd4 Se2 Nd1 -123.01(10) . .
O5 Nd4 Se2 Nd1 106.52(12) . .
Se8 Nd4 Se2 Nd1 -26.93(3) 3_565 .
Se1 Nd4 Se2 Nd1 -43.341(17) . .
Se9 Nd4 Se2 Nd1 -178.60(3) . .
Se3 Nd4 Se2 Nd1 29.121(18) . .
Nd2 Nd4 Se2 Nd1 -99.047(19) . .
Nd3 Nd4 Se2 Nd1 -132.438(15) . .
O1 Nd2 Se2 C1 -92.3(2) . .
O3 Nd2 Se2 C1 46.4(2) . .
Se7 Nd2 Se2 C1 -30.0(2) . .
Se1 Nd2 Se2 C1 -171.4(2) . .
Se8 Nd2 Se2 C1 89.8(2) . .
Se1 Nd2 Se2 C1 -122.2(2) 3_565 .
Se6 Nd2 Se2 C1 125.8(2) . .
Nd4 Nd2 Se2 C1 -115.6(2) . .
Nd3 Nd2 Se2 C1 -81.6(2) . .
O1 Nd2 Se2 Nd4 23.35(9) . .
O3 Nd2 Se2 Nd4 162.08(10) . .
Se7 Nd2 Se2 Nd4 85.679(19) . .
Se1 Nd2 Se2 Nd4 -55.781(16) . .
Se8 Nd2 Se2 Nd4 -154.53(4) . .
Se1 Nd2 Se2 Nd4 -6.58(3) 3_565 .
Se6 Nd2 Se2 Nd4 -118.511(17) . .
Nd3 Nd2 Se2 Nd4 34.075(15) . .
O1 Nd2 Se2 Nd1 113.03(9) . .
O3 Nd2 Se2 Nd1 -108.24(10) . .
Se7 Nd2 Se2 Nd1 175.363(19) . .
Se1 Nd2 Se2 Nd1 33.903(18) . .
Se8 Nd2 Se2 Nd1 -64.84(4) . .
Se1 Nd2 Se2 Nd1 83.10(3) 3_565 .
Se6 Nd2 Se2 Nd1 -28.827(17) . .
Nd4 Nd2 Se2 Nd1 89.684(18) . .
Nd3 Nd2 Se2 Nd1 123.759(16) . .
O2 Nd1 Se2 C1 34.2(3) . .
Se4 Nd1 Se2 C1 -25.3(3) . .
Se3 Nd1 Se2 C1 103.9(3) . .
Se5 Nd1 Se2 C1 -171.6(3) . .
Se1 Nd1 Se2 C1 178.6(3) . .
Se6 Nd1 Se2 C1 -116.0(3) . .
O2 Nd1 Se2 Nd4 -100.89(15) . .
Se4 Nd1 Se2 Nd4 -160.40(3) . .
Se3 Nd1 Se2 Nd4 -31.240(19) . .
Se5 Nd1 Se2 Nd4 53.25(5) . .
Se1 Nd1 Se2 Nd4 43.482(17) . .
Se6 Nd1 Se2 Nd4 108.856(19) . .
O2 Nd1 Se2 Nd2 -178.34(15) . .
Se4 Nd1 Se2 Nd2 122.15(3) . .
Se3 Nd1 Se2 Nd2 -108.69(2) . .
Se5 Nd1 Se2 Nd2 -24.20(5) . .
Se1 Nd1 Se2 Nd2 -33.969(18) . .
Se6 Nd1 Se2 Nd2 31.406(18) . .
O2 Nd1 Se3 C7 50.5(3) . .
Se4 Nd1 Se3 C7 -23.7(2) . .
Se5 Nd1 Se3 C7 131.1(2) . .
Se1 Nd1 Se3 C7 -153.9(2) . .
Se2 Nd1 Se3 C7 -84.0(2) . .
Se6 Nd1 Se3 C7 -148.1(2) . .
O2 Nd1 Se3 Nd4 163.98(12) . .
Se4 Nd1 Se3 Nd4 89.72(3) . .
Se5 Nd1 Se3 Nd4 -115.46(2) . .
Se1 Nd1 Se3 Nd4 -40.483(16) . .
Se2 Nd1 Se3 Nd4 29.444(17) . .
Se6 Nd1 Se3 Nd4 -34.65(3) . .
O1 Nd4 Se3 C7 122.0(3) . .
O5 Nd4 Se3 C7 -20.0(3) . .
Se8 Nd4 Se3 C7 -143.7(3) 3_565 .
Se1 Nd4 Se3 C7 144.8(3) . .
Se9 Nd4 Se3 C7 -77.8(3) . .
Se2 Nd4 Se3 C7 72.6(3) . .
Nd2 Nd4 Se3 C7 114.4(3) . .
Nd3 Nd4 Se3 C7 171.1(3) . .
O1 Nd4 Se3 Nd1 18.74(15) . .
O5 Nd4 Se3 Nd1 -123.22(11) . .
Se8 Nd4 Se3 Nd1 113.08(2) 3_565 .
Se1 Nd4 Se3 Nd1 41.618(17) . .
Se9 Nd4 Se3 Nd1 178.99(3) . .
Se2 Nd4 Se3 Nd1 -30.604(18) . .
Nd2 Nd4 Se3 Nd1 11.21(2) . .
Nd3 Nd4 Se3 Nd1 67.92(6) . .
O2 Nd1 Se4 C13 42.8(3) . .
Se3 Nd1 Se4 C13 116.5(3) . .
Se5 Nd1 Se4 C13 -25.6(3) . .
Se1 Nd1 Se4 C13 -147.2(3) . .
Se2 Nd1 Se4 C13 -178.0(3) . .
Se6 Nd1 Se4 C13 -98.8(3) . .
O2 Nd1 Se5 C19 -66.6(3) . .
Se4 Nd1 Se5 C19 2.0(3) . .
Se3 Nd1 Se5 C19 -146.8(3) . .
Se1 Nd1 Se5 C19 142.0(3) . .
Se2 Nd1 Se5 C19 132.7(3) . .
Se6 Nd1 Se5 C19 77.6(3) . .
O2 Nd1 Se5 Nd3 -173.87(12) . 3_565
Se4 Nd1 Se5 Nd3 -105.29(3) . 3_565
Se3 Nd1 Se5 Nd3 105.99(2) . 3_565
Se1 Nd1 Se5 Nd3 34.79(2) . 3_565
Se2 Nd1 Se5 Nd3 25.47(5) . 3_565
Se6 Nd1 Se5 Nd3 -29.61(2) . 3_565
O2 Nd1 Se6 C25 -27.5(3) . .
Se4 Nd1 Se6 C25 46.1(2) . .
Se3 Nd1 Se6 C25 -178.1(2) . .
Se5 Nd1 Se6 C25 -91.9(2) . .
Se1 Nd1 Se6 C25 -171.8(2) . .
Se2 Nd1 Se6 C25 116.9(2) . .
O2 Nd1 Se6 Nd3 94.60(18) . 3_565
Se4 Nd1 Se6 Nd3 168.21(2) . 3_565
Se3 Nd1 Se6 Nd3 -55.91(3) . 3_565
Se5 Nd1 Se6 Nd3 30.26(2) . 3_565
Se1 Nd1 Se6 Nd3 -49.666(17) . 3_565
Se2 Nd1 Se6 Nd3 -120.94(2) . 3_565
O2 Nd1 Se6 Nd2 -172.13(18) . .
Se4 Nd1 Se6 Nd2 -98.51(2) . .
Se3 Nd1 Se6 Nd2 37.37(3) . .
Se5 Nd1 Se6 Nd2 123.54(2) . .
Se1 Nd1 Se6 Nd2 43.608(16) . .
Se2 Nd1 Se6 Nd2 -27.665(16) . .
O1 Nd2 Se6 C25 -156.6(4) . .
O3 Nd2 Se6 C25 -23.8(3) . .
Se7 Nd2 Se6 C25 -21.9(3) . .
Se1 Nd2 Se6 C25 -179.0(3) . .
Se8 Nd2 Se6 C25 58.6(3) . .
Se2 Nd2 Se6 C25 -105.0(3) . .
Se1 Nd2 Se6 C25 116.0(3) 3_565 .
Nd4 Nd2 Se6 C25 -148.6(3) . .
Nd3 Nd2 Se6 C25 167.0(3) . .
O1 Nd2 Se6 Nd3 67.62(11) . 3_565
O3 Nd2 Se6 Nd3 -159.53(10) . 3_565
Se7 Nd2 Se6 Nd3 -157.61(4) . 3_565
Se1 Nd2 Se6 Nd3 45.221(17) . 3_565
Se8 Nd2 Se6 Nd3 -77.144(19) . 3_565
Se2 Nd2 Se6 Nd3 119.31(2) . 3_565
Se1 Nd2 Se6 Nd3 -19.78(2) 3_565 3_565
Nd4 Nd2 Se6 Nd3 75.640(17) . 3_565
Nd3 Nd2 Se6 Nd3 31.27(4) . 3_565
O1 Nd2 Se6 Nd1 -23.25(11) . .
O3 Nd2 Se6 Nd1 109.60(10) . .
Se7 Nd2 Se6 Nd1 111.52(5) . .
Se1 Nd2 Se6 Nd1 -45.648(17) . .
Se8 Nd2 Se6 Nd1 -168.012(18) . .
Se2 Nd2 Se6 Nd1 28.438(16) . .
Se1 Nd2 Se6 Nd1 -110.652(19) 3_565 .
Nd4 Nd2 Se6 Nd1 -15.229(16) . .
Nd3 Nd2 Se6 Nd1 -59.60(4) . .
O1 Nd3 Se7 C31 144.7(3) . .
O4 Nd3 Se7 C31 -82.9(3) . .
Se1 Nd3 Se7 C31 68.6(3) 3_565 .
Se6 Nd3 Se7 C31 54.2(3) 3_565 .
Se9 Nd3 Se7 C31 -157.6(3) . .
Se5 Nd3 Se7 C31 -7.3(3) 3_565 .
Nd2 Nd3 Se7 C31 113.4(3) . .
Nd4 Nd3 Se7 C31 159.0(3) . .
O1 Nd3 Se7 Nd2 31.26(10) . .
O4 Nd3 Se7 Nd2 163.67(12) . .
Se1 Nd3 Se7 Nd2 -44.811(17) 3_565 .
Se6 Nd3 Se7 Nd2 -59.25(4) 3_565 .
Se9 Nd3 Se7 Nd2 88.95(2) . .
Se5 Nd3 Se7 Nd2 -120.71(2) 3_565 .
Nd4 Nd3 Se7 Nd2 45.625(15) . .
O1 Nd2 Se7 C31 -150.3(3) . .
O3 Nd2 Se7 C31 67.1(3) . .
Se1 Nd2 Se7 C31 -147.5(2) . .
Se8 Nd2 Se7 C31 -12.9(2) . .
Se2 Nd2 Se7 C31 142.6(2) . .
Se1 Nd2 Se7 C31 -77.2(2) 3_565 .
Se6 Nd2 Se7 C31 65.2(2) . .
Nd4 Nd2 Se7 C31 -166.9(2) . .
Nd3 Nd2 Se7 C31 -119.9(2) . .
O1 Nd2 Se7 Nd3 -30.37(9) . .
O3 Nd2 Se7 Nd3 -172.94(10) . .
Se1 Nd2 Se7 Nd3 -27.56(3) . .
Se8 Nd2 Se7 Nd3 107.031(19) . .
Se2 Nd2 Se7 Nd3 -97.472(19) . .
Se1 Nd2 Se7 Nd3 42.713(17) 3_565 .
Se6 Nd2 Se7 Nd3 -174.84(4) . .
Nd4 Nd2 Se7 Nd3 -46.954(15) . .
O1 Nd2 Se8 C37 167.8(3) . .
O3 Nd2 Se8 C37 27.8(3) . .
Se7 Nd2 Se8 C37 106.4(3) . .
Se1 Nd2 Se8 C37 -102.1(3) . .
Se2 Nd2 Se8 C37 -15.1(3) . .
Se1 Nd2 Se8 C37 -173.3(3) 3_565 .
Se6 Nd2 Se8 C37 -50.0(3) . .
Nd4 Nd2 Se8 C37 -148.1(3) . .
Nd3 Nd2 Se8 C37 156.2(3) . .
O1 Nd2 Se8 Nd4 -60.12(13) . 3_565
O3 Nd2 Se8 Nd4 159.94(10) . 3_565
Se7 Nd2 Se8 Nd4 -121.42(2) . 3_565
Se1 Nd2 Se8 Nd4 30.06(3) . 3_565
Se2 Nd2 Se8 Nd4 117.02(4) . 3_565
Se1 Nd2 Se8 Nd4 -41.144(19) 3_565 3_565
Se6 Nd2 Se8 Nd4 82.14(2) . 3_565
Nd4 Nd2 Se8 Nd4 -15.97(5) . 3_565
Nd3 Nd2 Se8 Nd4 -71.67(2) . 3_565
O1 Nd4 Se9 C43 -81.6(2) . .
O5 Nd4 Se9 C43 53.1(2) . .
Se8 Nd4 Se9 C43 172.9(2) 3_565 .
Se1 Nd4 Se9 C43 -135.3(2) . .
Se2 Nd4 Se9 C43 -26.3(2) . .
Se3 Nd4 Se9 C43 110.4(2) . .
Nd2 Nd4 Se9 C43 -81.7(2) . .
Nd3 Nd4 Se9 C43 -91.7(2) . .
O1 Nd4 Se9 Nd3 10.13(9) . .
O5 Nd4 Se9 Nd3 144.81(11) . .
Se8 Nd4 Se9 Nd3 -95.319(19) 3_565 .
Se1 Nd4 Se9 Nd3 -43.54(3) . .
Se2 Nd4 Se9 Nd3 65.45(3) . .
Se3 Nd4 Se9 Nd3 -157.89(3) . .
Nd2 Nd4 Se9 Nd3 10.055(18) . .
O1 Nd3 Se9 C43 83.1(2) . .
O4 Nd3 Se9 C43 -50.8(2) . .
Se7 Nd3 Se9 C43 29.0(2) . .
Se1 Nd3 Se9 C43 139.9(2) 3_565 .
Se6 Nd3 Se9 C43 -167.1(2) 3_565 .
Se5 Nd3 Se9 C43 -96.8(2) 3_565 .
Nd2 Nd3 Se9 C43 83.3(2) . .
Nd4 Nd3 Se9 C43 93.2(2) . .
O1 Nd3 Se9 Nd4 -10.14(9) . .
O4 Nd3 Se9 Nd4 -143.99(12) . .
Se7 Nd3 Se9 Nd4 -64.19(3) . .
Se1 Nd3 Se9 Nd4 46.64(3) 3_565 .
Se6 Nd3 Se9 Nd4 99.673(19) 3_565 .
Se5 Nd3 Se9 Nd4 170.00(3) 3_565 .
Nd2 Nd3 Se9 Nd4 -9.935(18) . .
O5 Nd4 O1 Nd3 -81.2(2) . .
Se8 Nd4 O1 Nd3 65.05(18) 3_565 .
Se1 Nd4 O1 Nd3 127.66(18) . .
Se9 Nd4 O1 Nd3 -16.85(15) . .
Se2 Nd4 O1 Nd3 -160.10(19) . .
Se3 Nd4 O1 Nd3 149.80(10) . .
Nd2 Nd4 O1 Nd3 163.0(3) . .
O5 Nd4 O1 Nd2 115.8(2) . .
Se8 Nd4 O1 Nd2 -97.96(14) 3_565 .
Se1 Nd4 O1 Nd2 -35.35(12) . .
Se9 Nd4 O1 Nd2 -179.86(16) . .
Se2 Nd4 O1 Nd2 36.89(12) . .
Se3 Nd4 O1 Nd2 -13.2(3) . .
Nd3 Nd4 O1 Nd2 -163.0(3) . .
O4 Nd3 O1 Nd4 79.6(3) . .
Se7 Nd3 O1 Nd4 148.0(2) . .
Se1 Nd3 O1 Nd4 -121.57(18) 3_565 .
Se6 Nd3 O1 Nd4 -65.75(18) 3_565 .
Se9 Nd3 O1 Nd4 16.67(15) . .
Se5 Nd3 O1 Nd4 -163.47(8) 3_565 .
Nd2 Nd3 O1 Nd4 -163.0(3) . .
O4 Nd3 O1 Nd2 -117.5(2) . .
Se7 Nd3 O1 Nd2 -49.04(12) . .
Se1 Nd3 O1 Nd2 41.38(12) 3_565 .
Se6 Nd3 O1 Nd2 97.21(14) 3_565 .
Se9 Nd3 O1 Nd2 179.62(16) . .
Se5 Nd3 O1 Nd2 -0.5(2) 3_565 .
Nd4 Nd3 O1 Nd2 163.0(3) . .
O3 Nd2 O1 Nd4 -94.6(2) . .
Se7 Nd2 O1 Nd4 -146.45(17) . .
Se1 Nd2 O1 Nd4 35.36(12) . .
Se8 Nd2 O1 Nd4 142.13(9) . .
Se2 Nd2 O1 Nd4 -36.44(12) . .
Se1 Nd2 O1 Nd4 124.03(16) 3_565 .
Se6 Nd2 O1 Nd4 15.4(2) . .
Nd3 Nd2 O1 Nd4 164.2(3) . .
O3 Nd2 O1 Nd3 101.15(19) . .
Se7 Nd2 O1 Nd3 49.31(12) . .
Se1 Nd2 O1 Nd3 -128.88(16) . .
Se8 Nd2 O1 Nd3 -22.1(2) . .
Se2 Nd2 O1 Nd3 159.32(16) . .
Se1 Nd2 O1 Nd3 -40.20(12) 3_565 .
Se6 Nd2 O1 Nd3 -148.80(9) . .
Nd4 Nd2 O1 Nd3 -164.2(3) . .
Se4 Nd1 O2 C49 -163.2(8) . .
Se3 Nd1 O2 C49 71.8(8) . .
Se5 Nd1 O2 C49 -23.6(8) . .
Se1 Nd1 O2 C49 29.3(9) . .
Se2 Nd1 O2 C49 141.6(7) . .
Se6 Nd1 O2 C49 -87.8(8) . .
Se4 Nd1 O2 C52 26.1(7) . .
Se3 Nd1 O2 C52 -98.9(8) . .
Se5 Nd1 O2 C52 165.7(8) . .
Se1 Nd1 O2 C52 -141.4(7) . .
Se2 Nd1 O2 C52 -29.1(8) . .
Se6 Nd1 O2 C52 101.5(8) . .
O1 Nd2 O3 C56 89.0(5) . .
Se7 Nd2 O3 C56 136.6(5) . .
Se1 Nd2 O3 C56 -16.0(6) . .
Se8 Nd2 O3 C56 -128.2(5) . .
Se2 Nd2 O3 C56 32.4(5) . .
Se1 Nd2 O3 C56 -158.8(4) 3_565 .
Se6 Nd2 O3 C56 -44.2(5) . .
Nd4 Nd2 O3 C56 49.5(5) . .
Nd3 Nd2 O3 C56 129.6(5) . .
O1 Nd2 O3 C53 -86.2(5) . .
Se7 Nd2 O3 C53 -38.5(5) . .
Se1 Nd2 O3 C53 168.8(4) . .
Se8 Nd2 O3 C53 56.7(5) . .
Se2 Nd2 O3 C53 -142.7(5) . .
Se1 Nd2 O3 C53 26.0(6) 3_565 .
Se6 Nd2 O3 C53 140.7(5) . .
Nd4 Nd2 O3 C53 -125.6(5) . .
Nd3 Nd2 O3 C53 -45.6(5) . .
O1 Nd3 O4 C60 -106.7(6) . .
Se7 Nd3 O4 C60 -166.6(6) . .
Se1 Nd3 O4 C60 118.5(6) 3_565 .
Se6 Nd3 O4 C60 36.8(6) 3_565 .
Se9 Nd3 O4 C60 -44.7(6) . .
Se5 Nd3 O4 C60 108.4(6) 3_565 .
Nd2 Nd3 O4 C60 -148.6(6) . .
Nd4 Nd3 O4 C60 -75.2(6) . .
O1 Nd3 O4 C57 76.9(6) . .
Se7 Nd3 O4 C57 17.0(5) . .
Se1 Nd3 O4 C57 -57.9(6) 3_565 .
Se6 Nd3 O4 C57 -139.6(5) 3_565 .
Se9 Nd3 O4 C57 138.9(6) . .
Se5 Nd3 O4 C57 -68.0(5) 3_565 .
Nd2 Nd3 O4 C57 35.0(6) . .
Nd4 Nd3 O4 C57 108.4(5) . .
O1 Nd4 O5 C64 135.1(5) . .
Se8 Nd4 O5 C64 -7.1(6) 3_565 .
Se1 Nd4 O5 C64 -98.3(6) . .
Se9 Nd4 O5 C64 71.7(5) . .
Se2 Nd4 O5 C64 -152.3(5) . .
Se3 Nd4 O5 C64 -73.3(5) . .
Nd2 Nd4 O5 C64 178.5(5) . .
Nd3 Nd4 O5 C64 102.7(5) . .
O1 Nd4 O5 C61 -34.2(7) . .
Se8 Nd4 O5 C61 -176.4(6) 3_565 .
Se1 Nd4 O5 C61 92.4(7) . .
Se9 Nd4 O5 C61 -97.7(7) . .
Se2 Nd4 O5 C61 38.3(7) . .
Se3 Nd4 O5 C61 117.3(7) . .
Nd2 Nd4 O5 C61 9.2(8) . .
Nd3 Nd4 O5 C61 -66.6(7) . .
Nd4 Se2 C1 C2 -76.0(5) . .
Nd2 Se2 C1 C2 14.3(6) . .
Nd1 Se2 C1 C2 157.3(4) . .
Nd4 Se2 C1 C6 104.4(5) . .
Nd2 Se2 C1 C6 -165.3(5) . .
Nd1 Se2 C1 C6 -22.4(7) . .
C6 C1 C2 C3 0.0(10) . .
Se2 C1 C2 C3 -179.6(5) . .
C1 C2 C3 C4 0.0(11) . .
C2 C3 C4 C5 -0.5(11) . .
C3 C4 C5 C6 0.9(11) . .
C2 C1 C6 C5 0.4(10) . .
Se2 C1 C6 C5 -180.0(5) . .
C4 C5 C6 C1 -0.9(11) . .
Nd1 Se3 C7 C12 49.0(8) . .
Nd4 Se3 C7 C12 -47.2(8) . .
Nd1 Se3 C7 C8 -132.2(6) . .
Nd4 Se3 C7 C8 131.6(6) . .
C12 C7 C8 C9 0.6(13) . .
Se3 C7 C8 C9 -178.3(7) . .
C7 C8 C9 C10 -0.2(15) . .
C8 C9 C10 C11 0.0(17) . .
C9 C10 C11 C12 -0.2(18) . .
C8 C7 C12 C11 -0.8(14) . .
Se3 C7 C12 C11 178.1(8) . .
C10 C11 C12 C7 0.6(16) . .
Nd1 Se4 C13 C18 38.9(7) . .
Nd1 Se4 C13 C14 -140.8(6) . .
C18 C13 C14 C15 -1.5(13) . .
Se4 C13 C14 C15 178.2(7) . .
C13 C14 C15 C16 1.9(15) . .
C14 C15 C16 C17 -1.9(16) . .
C15 C16 C17 C18 1.6(16) . .
C14 C13 C18 C17 1.2(13) . .
Se4 C13 C18 C17 -178.5(7) . .
C16 C17 C18 C13 -1.2(14) . .
Nd1 Se5 C19 C24 -50.8(8) . .
Nd3 Se5 C19 C24 45.8(8) 3_565 .
Nd1 Se5 C19 C20 129.6(6) . .
Nd3 Se5 C19 C20 -133.9(7) 3_565 .
C24 C19 C20 C21 -2.5(14) . .
Se5 C19 C20 C21 177.2(8) . .
C19 C20 C21 C22 2.5(17) . .
C20 C21 C22 C23 0(2) . .
C21 C22 C23 C24 -2(2) . .
C20 C19 C24 C23 0.4(15) . .
Se5 C19 C24 C23 -179.3(8) . .
C22 C23 C24 C19 1.7(18) . .
Nd3 Se6 C25 C26 -154.8(6) 3_565 .
Nd1 Se6 C25 C26 -48.0(7) . .
Nd2 Se6 C25 C26 77.2(7) . .
Nd3 Se6 C25 C30 21.3(9) 3_565 .
Nd1 Se6 C25 C30 128.1(7) . .
Nd2 Se6 C25 C30 -106.6(7) . .
C30 C25 C26 C27 3.5(13) . .
Se6 C25 C26 C27 179.7(7) . .
C25 C26 C27 C28 -2.0(16) . .
C26 C27 C28 C29 0(2) . .
C27 C28 C29 C30 1(2) . .
C26 C25 C30 C29 -3.1(15) . .
Se6 C25 C30 C29 -179.4(9) . .
C28 C29 C30 C25 1.1(19) . .
Nd3 Se7 C31 C32 -40.6(8) . .
Nd2 Se7 C31 C32 52.1(7) . .
Nd3 Se7 C31 C36 140.6(6) . .
Nd2 Se7 C31 C36 -126.7(6) . .
C36 C31 C32 C33 1.1(14) . .
Se7 C31 C32 C33 -177.7(7) . .
C31 C32 C33 C34 -1.1(16) . .
C32 C33 C34 C35 -0.4(19) . .
C33 C34 C35 C36 2(2) . .
C32 C31 C36 C35 0.4(14) . .
Se7 C31 C36 C35 179.2(8) . .
C34 C35 C36 C31 -1.9(17) . .
Nd4 Se8 C37 C42 -86.9(8) 3_565 .
Nd2 Se8 C37 C42 39.4(9) . .
Nd4 Se8 C37 C38 94.4(9) 3_565 .
Nd2 Se8 C37 C38 -139.3(8) . .
C42 C37 C38 C39 2.8(18) . .
Se8 C37 C38 C39 -178.4(11) . .
C37 C38 C39 C40 2(3) . .
C38 C39 C40 C41 -7(3) . .
C39 C40 C41 C42 6(2) . .
C38 C37 C42 C41 -3.4(17) . .
Se8 C37 C42 C41 177.9(9) . .
C40 C41 C42 C37 -1(2) . .
Nd4 Se9 C43 C48 45.8(6) . .
Nd3 Se9 C43 C48 -34.1(6) . .
Nd4 Se9 C43 C44 -135.5(6) . .
Nd3 Se9 C43 C44 144.7(6) . .
C48 C43 C44 C45 1.2(12) . .
Se9 C43 C44 C45 -177.6(6) . .
C43 C44 C45 C46 -0.3(14) . .
C44 C45 C46 C47 0.0(14) . .
C45 C46 C47 C48 -0.5(13) . .
C44 C43 C48 C47 -1.8(11) . .
Se9 C43 C48 C47 177.0(6) . .
C46 C47 C48 C43 1.5(12) . .
C52 O2 C49 C50 6.9(13) . .
Nd1 O2 C49 C50 -165.7(8) . .
O2 C49 C50 C51 6.5(17) . .
C49 C50 C51 C52 -17.7(18) . .
C50 C51 C52 O2 22.5(16) . .
C49 O2 C52 C51 -18.3(13) . .
Nd1 O2 C52 C51 153.8(8) . .
C56 O3 C53 C54 33.9(7) . .
Nd2 O3 C53 C54 -149.9(4) . .
O3 C53 C54 C55 -15.1(8) . .
C53 C54 C55 C56 -8.7(9) . .
C53 O3 C56 C55 -40.3(7) . .
Nd2 O3 C56 C55 143.8(5) . .
C54 C55 C56 O3 29.7(8) . .
C60 O4 C57 C58 0.3(10) . .
Nd3 O4 C57 C58 177.3(7) . .
O4 C57 C58 C59 -4.7(15) . .
C57 C58 C59 C60 7.4(18) . .
C57 O4 C60 C59 3.8(11) . .
Nd3 O4 C60 C59 -173.0(7) . .
C58 C59 C60 O4 -7.1(16) . .
C64 O5 C61 C62 3.5(10) . .
Nd4 O5 C61 C62 173.3(6) . .
O5 C61 C62 C63 -5.7(13) . .
C61 C62 C63 C64 6.4(16) . .
C62 C63 C64 O5 -4.2(15) . .
C61 O5 C64 C63 0.2(11) . .
Nd4 O5 C64 C63 -171.9(8) . .
C604 O6 C601 C602 -14(2) . .
O6 C601 C602 C603 32(2) . .
C601 C602 C603 C604 -35(2) . .
C602 C603 C604 O6 26(2) . .
C601 O6 C604 C603 -7(2) . .
C704 O7 C701 C702 12(3) . .
O7 C701 C702 C703 -39(3) . .
C701 C702 C703 C704 52(3) . .
C702 C703 C704 O7 -45(3) . .
C701 O7 C704 C703 20(3) . .
C804 O8 C801 C802 -31(3) . .
O8 C801 C802 C803 12(4) . .
C801 C802 C803 C804 13(5) . .
C802 C803 C804 O8 -30(4) . .
C801 O8 C804 C803 41(4) . .
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1 PubChem 139118890
