#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/87/4118741.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_4118741
loop_
_publ_author_name
'Oanh P. Lam'
'Sebastian M. Franke'
'Frank W. Heinemann'
'Karsten Meyer'
_publ_section_title
;
 Reactivity of U-E-U (E = S, Se) Toward CO2, CS2, and COS: New
 Mixed-Carbonate Complexes of the Types U-CO2E-U (E = S, Se), U-CS2E-U (E
 = O, Se), and U-COSSe-U
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16877
_journal_page_last               16881
_journal_paper_doi               10.1021/ja307539w
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C117 H152 N2 O10 S2 Se U2, 1.5(C4 H10 O2)'
_chemical_formula_sum            'C123 H167 N2 O13 S2 Se U2'
_chemical_formula_weight         2500.73
_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                85.748(9)
_cell_angle_beta                 85.341(10)
_cell_angle_gamma                70.009(9)
_cell_formula_units_Z            2
_cell_length_a                   14.0980(17)
_cell_length_b                   15.452(2)
_cell_length_c                   28.329(2)
_cell_measurement_reflns_used    260
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      6.00
_cell_volume                     5773.2(11)
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
;
 φ- and ω-rotations with 1.00 ° and 10 sec per frame
;
_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  0.1378
_diffrn_reflns_av_sigmaI/netI    0.1150
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            127720
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    3.213
_exptl_absorpt_correction_T_max  0.579
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       block
_exptl_crystal_F_000             2546
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.293
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1425
_refine_ls_number_reflns         25378
_refine_ls_number_restraints     271
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0425P)²+3.3815P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                16666
_reflns_number_total             25378
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja307539w_si_004.cif
_cod_data_source_block           opl1103
_cod_original_cell_volume        5773.2(12)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4118741
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.251771(16) 0.174673(15) 0.149384(8) 0.01171(6) Uani 1 1 d . . .
U2 U 0.342720(17) 0.246403(16) 0.353276(8) 0.01636(7) Uani 1 1 d . . .
Se1 Se 0.31762(5) 0.18630(5) 0.25173(2) 0.01836(16) Uani 0.85 1 d P A 1
S1 S 0.12289(11) 0.32128(10) 0.20841(5) 0.0228(3) Uani 0.93 1 d P A 1
S2 S 0.19794(11) 0.37749(10) 0.29244(5) 0.0262(4) Uani 0.93 1 d P A 1
S1A S 0.31762(5) 0.18630(5) 0.25173(2) 0.01836(16) Uani 0.15 1 d P A 2
Se1A Se 0.12289(11) 0.32128(10) 0.20841(5) 0.0228(3) Uani 0.07 1 d P A 2
Se2A Se 0.19794(11) 0.37749(10) 0.29244(5) 0.0262(4) Uani 0.07 1 d P A 2
O1 O 0.1544(3) 0.2454(3) 0.09414(14) 0.0171(9) Uani 1 1 d . A .
O2 O 0.3256(3) 0.0269(3) 0.16020(14) 0.0172(9) Uani 1 1 d . A .
O3 O 0.3506(3) 0.2517(3) 0.13111(13) 0.0151(9) Uani 1 1 d . A .
O4 O 0.1023(3) 0.1184(3) 0.16947(14) 0.0193(10) Uani 1 1 d . A .
O5 O 0.1627(3) -0.0450(3) 0.11382(18) 0.0373(13) Uani 1 1 d . . .
O6 O 0.2460(3) 0.1675(3) 0.37084(14) 0.0231(10) Uani 1 1 d . A .
O7 O 0.5011(3) 0.1678(3) 0.34295(14) 0.0214(10) Uani 1 1 d . A .
O8 O 0.2741(3) 0.3328(3) 0.41026(14) 0.0224(10) Uani 1 1 d . A .
O9 O 0.4320(3) 0.3705(3) 0.33760(16) 0.0316(12) Uani 1 1 d . A .
O10 O 0.5632(5) 0.4891(5) 0.2990(3) 0.088(2) Uani 1 1 d . . .
N1 N 0.3535(3) 0.1161(3) 0.07102(15) 0.0107(10) Uani 1 1 d . A .
N2 N 0.4021(4) 0.1442(4) 0.43084(17) 0.0210(12) Uani 1 1 d . A .
C1 C 0.3240(4) 0.1816(4) 0.0291(2) 0.0160(13) Uani 1 1 d . . .
H1A H 0.3694 0.1545 0.0015 0.019 Uiso 1 1 calc R A .
H1B H 0.3359 0.2391 0.0354 0.019 Uiso 1 1 calc R . .
C2 C 0.2155(4) 0.2069(4) 0.0154(2) 0.0154(13) Uani 1 1 d . A .
C3 C 0.1341(4) 0.2511(4) 0.0474(2) 0.0178(14) Uani 1 1 d . . .
C4 C 0.0371(5) 0.2984(4) 0.0316(2) 0.0210(15) Uani 1 1 d . A .
C5 C 0.0243(5) 0.2893(4) -0.0165(2) 0.0262(16) Uani 1 1 d . . .
H5A H -0.0408 0.3192 -0.0281 0.031 Uiso 1 1 calc R A .
C6 C 0.1012(5) 0.2394(4) -0.0478(2) 0.0244(16) Uani 1 1 d . A .
C7 C 0.1978(5) 0.2004(4) -0.0312(2) 0.0197(14) Uani 1 1 d . . .
H7A H 0.2526 0.1688 -0.0523 0.024 Uiso 1 1 calc R A .
C8 C 0.3395(4) 0.0280(4) 0.0608(2) 0.0178(14) Uani 1 1 d . . .
H8A H 0.3628 0.0148 0.0274 0.021 Uiso 1 1 calc R A .
H8B H 0.2662 0.0378 0.0638 0.021 Uiso 1 1 calc R . .
C9 C 0.3923(4) -0.0565(4) 0.0913(2) 0.0145(13) Uani 1 1 d . A .
C10 C 0.3788(4) -0.0556(4) 0.1409(2) 0.0161(13) Uani 1 1 d . . .
C11 C 0.4184(4) -0.1381(4) 0.1686(2) 0.0163(13) Uani 1 1 d . A .
C12 C 0.4742(4) -0.2172(4) 0.1442(2) 0.0220(15) Uani 1 1 d . . .
H12A H 0.5022 -0.2732 0.1624 0.026 Uiso 1 1 calc R A .
C13 C 0.4909(4) -0.2188(4) 0.0957(2) 0.0172(14) Uani 1 1 d . A .
C14 C 0.4491(4) -0.1371(4) 0.0698(2) 0.0186(14) Uani 1 1 d . . .
H14A H 0.4596 -0.1362 0.0362 0.022 Uiso 1 1 calc R A .
C15 C 0.4620(4) 0.0992(4) 0.0801(2) 0.0153(13) Uani 1 1 d . . .
H15A H 0.5059 0.0568 0.0565 0.018 Uiso 1 1 calc R A .
H15B H 0.4759 0.0682 0.1119 0.018 Uiso 1 1 calc R . .
C16 C 0.4892(4) 0.1855(4) 0.0776(2) 0.0176(14) Uani 1 1 d . A .
C17 C 0.4272(4) 0.2626(4) 0.1015(2) 0.0182(14) Uani 1 1 d . . .
C18 C 0.4419(5) 0.3494(4) 0.0942(2) 0.0204(15) Uani 1 1 d . A .
C19 C 0.5273(5) 0.3495(5) 0.0659(2) 0.0281(17) Uani 1 1 d . . .
H19A H 0.5405 0.4059 0.0608 0.034 Uiso 1 1 calc R A .
C20 C 0.5939(5) 0.2729(5) 0.0447(2) 0.0247(16) Uani 1 1 d . A .
C21 C 0.5728(5) 0.1908(5) 0.0501(2) 0.0233(15) Uani 1 1 d . . .
H21A H 0.6163 0.1379 0.0346 0.028 Uiso 1 1 calc R A .
C22 C -0.0465(5) 0.3661(4) 0.0622(2) 0.0228(15) Uani 1 1 d . . .
C23 C -0.0898(5) 0.5086(5) 0.1099(3) 0.038(2) Uani 1 1 d . . .
H23A H -0.0626 0.5551 0.1209 0.045 Uiso 1 1 calc R A .
C24 C -0.1642(5) 0.3866(5) 0.1369(3) 0.0342(18) Uani 1 1 d . . .
H24A H -0.1852 0.3534 0.1653 0.041 Uiso 1 1 calc R A .
C25 C -0.2217(5) 0.4866(5) 0.0645(3) 0.0334(18) Uani 1 1 d . . .
H25A H -0.2811 0.5189 0.0451 0.040 Uiso 1 1 calc R A .
C26 C -0.0075(5) 0.4406(4) 0.0796(3) 0.0302(17) Uani 1 1 d . A .
H26A H 0.0523 0.4102 0.0984 0.036 Uiso 1 1 calc R . .
H26B H 0.0135 0.4742 0.0519 0.036 Uiso 1 1 calc R . .
C27 C -0.1406(5) 0.4180(4) 0.0341(2) 0.0278(17) Uani 1 1 d . A .
H27A H -0.1207 0.4512 0.0059 0.033 Uiso 1 1 calc R . .
H27B H -0.1685 0.3729 0.0228 0.033 Uiso 1 1 calc R . .
C28 C -0.1222(5) 0.4579(5) 0.1531(3) 0.041(2) Uani 1 1 d . A .
H28A H -0.1746 0.5026 0.1729 0.050 Uiso 1 1 calc R . .
H28B H -0.0635 0.4267 0.1724 0.050 Uiso 1 1 calc R . .
C29 C -0.2563(5) 0.4364(5) 0.1077(3) 0.0371(19) Uani 1 1 d . A .
H29A H -0.3092 0.4813 0.1273 0.044 Uiso 1 1 calc R . .
H29B H -0.2850 0.3913 0.0972 0.044 Uiso 1 1 calc R . .
C30 C -0.0816(5) 0.3168(5) 0.1064(2) 0.0286(16) Uani 1 1 d . A .
H30A H -0.1085 0.2703 0.0960 0.034 Uiso 1 1 calc R . .
H30B H -0.0231 0.2843 0.1256 0.034 Uiso 1 1 calc R . .
C31 C -0.1803(5) 0.5579(5) 0.0810(3) 0.041(2) Uani 1 1 d . A .
H31A H -0.1599 0.5918 0.0532 0.049 Uiso 1 1 calc R . .
H31B H -0.2331 0.6030 0.1005 0.049 Uiso 1 1 calc R . .
C32 C 0.0807(6) 0.2284(5) -0.0979(2) 0.040(2) Uani 1 1 d . . .
H32A H 0.1424 0.2197 -0.1183 0.061 Uiso 1 1 calc R A .
H32B H 0.0271 0.2838 -0.1091 0.061 Uiso 1 1 calc R . .
H32C H 0.0593 0.1746 -0.0989 0.061 Uiso 1 1 calc R . .
C33 C 0.3958(5) -0.1431(4) 0.2225(2) 0.0212(15) Uani 1 1 d . . .
C34 C 0.2551(6) -0.1199(5) 0.2869(2) 0.041(2) Uani 1 1 d . . .
H34A H 0.1802 -0.1031 0.2930 0.049 Uiso 1 1 calc R A .
C35 C 0.4233(7) -0.2435(5) 0.2990(3) 0.047(2) Uani 1 1 d . . .
H35A H 0.4577 -0.3070 0.3128 0.057 Uiso 1 1 calc R A .
C36 C 0.4043(6) -0.0774(5) 0.3009(2) 0.036(2) Uani 1 1 d . . .
H36A H 0.4272 -0.0320 0.3160 0.043 Uiso 1 1 calc R A .
C37 C 0.2809(5) -0.1189(5) 0.2326(2) 0.0296(17) Uani 1 1 d . A .
H37A H 0.2580 -0.1643 0.2182 0.036 Uiso 1 1 calc R . .
H37B H 0.2452 -0.0571 0.2182 0.036 Uiso 1 1 calc R . .
C38 C 0.4332(5) -0.0760(4) 0.2477(2) 0.0258(16) Uani 1 1 d . A .
H38A H 0.5076 -0.0940 0.2426 0.031 Uiso 1 1 calc R . .
H38B H 0.4029 -0.0127 0.2337 0.031 Uiso 1 1 calc R . .
C39 C 0.3078(7) -0.2177(6) 0.3084(3) 0.056(3) Uani 1 1 d . A .
H39A H 0.2842 -0.2625 0.2939 0.067 Uiso 1 1 calc R . .
H39B H 0.2908 -0.2198 0.3429 0.067 Uiso 1 1 calc R . .
C40 C 0.4588(7) -0.1749(5) 0.3222(3) 0.053(2) Uani 1 1 d . A .
H40A H 0.5329 -0.1909 0.3164 0.064 Uiso 1 1 calc R . .
H40B H 0.4431 -0.1772 0.3569 0.064 Uiso 1 1 calc R . .
C41 C 0.4480(6) -0.2410(4) 0.2452(2) 0.0343(18) Uani 1 1 d . A .
H41A H 0.4249 -0.2860 0.2306 0.041 Uiso 1 1 calc R . .
H41B H 0.5221 -0.2590 0.2388 0.041 Uiso 1 1 calc R . .
C42 C 0.2907(6) -0.0511(5) 0.3091(2) 0.042(2) Uani 1 1 d . A .
H42A H 0.2573 0.0115 0.2949 0.051 Uiso 1 1 calc R . .
H42B H 0.2721 -0.0503 0.3436 0.051 Uiso 1 1 calc R . .
C43 C 0.5511(5) -0.3058(4) 0.0710(2) 0.0276(16) Uani 1 1 d . . .
H43A H 0.5128 -0.3140 0.0454 0.041 Uiso 1 1 calc R A .
H43B H 0.5638 -0.3588 0.0939 0.041 Uiso 1 1 calc R . .
H43C H 0.6157 -0.3010 0.0579 0.041 Uiso 1 1 calc R . .
C44 C 0.3664(5) 0.4382(4) 0.1138(2) 0.0227(15) Uani 1 1 d . . .
C45 C 0.1842(5) 0.5455(5) 0.1135(3) 0.0316(17) Uani 1 1 d . . .
H45A H 0.1168 0.5554 0.1010 0.038 Uiso 1 1 calc R A .
C46 C 0.2783(6) 0.5220(5) 0.1878(3) 0.042(2) Uani 1 1 d . . .
H46A H 0.2722 0.5170 0.2232 0.050 Uiso 1 1 calc R A .
C47 C 0.3216(5) 0.6122(5) 0.1167(3) 0.0350(19) Uani 1 1 d . . .
H47A H 0.3448 0.6652 0.1059 0.042 Uiso 1 1 calc R A .
C48 C 0.2612(4) 0.4564(4) 0.0945(2) 0.0233(15) Uani 1 1 d . A .
H48A H 0.2666 0.4618 0.0594 0.028 Uiso 1 1 calc R . .
H48B H 0.2377 0.4039 0.1041 0.028 Uiso 1 1 calc R . .
C49 C 0.3973(5) 0.5233(4) 0.0984(3) 0.0327(18) Uani 1 1 d . A .
H49A H 0.4643 0.5143 0.1103 0.039 Uiso 1 1 calc R . .
H49B H 0.4036 0.5288 0.0633 0.039 Uiso 1 1 calc R . .
C50 C 0.1755(6) 0.5368(5) 0.1679(3) 0.042(2) Uani 1 1 d . A .
H50A H 0.1527 0.4841 0.1782 0.050 Uiso 1 1 calc R . .
H50B H 0.1246 0.5935 0.1803 0.050 Uiso 1 1 calc R . .
C51 C 0.3128(6) 0.6045(5) 0.1710(3) 0.049(2) Uani 1 1 d . A .
H51A H 0.2632 0.6621 0.1832 0.059 Uiso 1 1 calc R . .
H51B H 0.3790 0.5959 0.1836 0.059 Uiso 1 1 calc R . .
C52 C 0.3566(6) 0.4330(4) 0.1687(2) 0.0310(17) Uani 1 1 d . A .
H52A H 0.3358 0.3796 0.1799 0.037 Uiso 1 1 calc R . .
H52B H 0.4232 0.4236 0.1812 0.037 Uiso 1 1 calc R . .
C53 C 0.2179(5) 0.6279(4) 0.0979(3) 0.0313(17) Uani 1 1 d . A .
H53A H 0.1680 0.6850 0.1104 0.038 Uiso 1 1 calc R . .
H53B H 0.2219 0.6350 0.0629 0.038 Uiso 1 1 calc R . .
C54 C 0.6844(5) 0.2787(6) 0.0138(3) 0.046(2) Uani 1 1 d . . .
H54A H 0.6798 0.3434 0.0086 0.069 Uiso 1 1 calc R A .
H54B H 0.6855 0.2524 -0.0168 0.069 Uiso 1 1 calc R . .
H54C H 0.7465 0.2441 0.0295 0.069 Uiso 1 1 calc R . .
C55 C 0.0687(5) 0.1116(5) 0.2188(2) 0.0331(17) Uani 1 1 d . . .
H55A H 0.0690 0.0488 0.2271 0.050 Uiso 1 1 calc R A .
H55B H 0.0000 0.1553 0.2240 0.050 Uiso 1 1 calc R . .
H55C H 0.1144 0.1261 0.2388 0.050 Uiso 1 1 calc R . .
C56 C 0.0426(5) 0.0931(4) 0.1375(2) 0.0257(16) Uani 1 1 d . . .
H56A H 0.0545 0.1174 0.1051 0.031 Uiso 1 1 calc R A .
H56B H -0.0299 0.1224 0.1471 0.031 Uiso 1 1 calc R . .
C57 C 0.0660(5) -0.0093(5) 0.1366(3) 0.0303(17) Uani 1 1 d . A .
H57A H 0.0652 -0.0369 0.1692 0.036 Uiso 1 1 calc R . .
H57B H 0.0153 -0.0229 0.1189 0.036 Uiso 1 1 calc R . .
C58 C 0.1912(6) -0.1422(5) 0.1090(3) 0.049(2) Uani 1 1 d . . .
H58A H 0.2607 -0.1660 0.0953 0.073 Uiso 1 1 calc R . .
H58B H 0.1455 -0.1545 0.0882 0.073 Uiso 1 1 calc R . .
H58C H 0.1867 -0.1728 0.1403 0.073 Uiso 1 1 calc R . .
C59 C 0.4083(5) 0.0490(4) 0.4201(2) 0.0238(15) Uani 1 1 d . . .
H59A H 0.4508 0.0046 0.4433 0.029 Uiso 1 1 calc R A .
H59B H 0.4426 0.0350 0.3882 0.029 Uiso 1 1 calc R . .
C60 C 0.3074(5) 0.0342(4) 0.4211(2) 0.0259(16) Uani 1 1 d . A .
C61 C 0.2267(5) 0.0988(5) 0.3977(2) 0.0251(16) Uani 1 1 d . . .
C62 C 0.1273(5) 0.0936(5) 0.4037(2) 0.0310(18) Uani 1 1 d . A .
C63 C 0.1205(6) 0.0130(5) 0.4294(2) 0.0358(19) Uani 1 1 d . . .
H63A H 0.0562 0.0054 0.4331 0.043 Uiso 1 1 calc R A .
C64 C 0.2013(6) -0.0551(6) 0.4493(2) 0.040(2) Uani 1 1 d . A .
C65 C 0.2937(6) -0.0424(5) 0.4457(2) 0.0321(18) Uani 1 1 d . . .
H65A H 0.3493 -0.0869 0.4603 0.039 Uiso 1 1 calc R A .
C66 C 0.5029(4) 0.1436(4) 0.4422(2) 0.0218(15) Uani 1 1 d . . .
H66A H 0.5164 0.1148 0.4745 0.026 Uiso 1 1 calc R A .
H66B H 0.4998 0.2084 0.4433 0.026 Uiso 1 1 calc R . .
C67 C 0.5915(5) 0.0951(4) 0.4095(2) 0.0192(14) Uani 1 1 d . A .
C68 C 0.5906(5) 0.1110(4) 0.3607(2) 0.0209(15) Uani 1 1 d . . .
C69 C 0.6775(4) 0.0709(4) 0.3308(2) 0.0190(14) Uani 1 1 d . A .
C70 C 0.7629(5) 0.0125(4) 0.3533(2) 0.0282(17) Uani 1 1 d . . .
H70A H 0.8224 -0.0160 0.3341 0.034 Uiso 1 1 calc R A .
C71 C 0.7651(5) -0.0060(4) 0.4023(2) 0.0240(15) Uani 1 1 d . A .
C72 C 0.6796(5) 0.0351(4) 0.4289(2) 0.0253(16) Uani 1 1 d . . .
H72A H 0.6793 0.0228 0.4622 0.030 Uiso 1 1 calc R A .
C73 C 0.3301(5) 0.1769(5) 0.4729(2) 0.0253(16) Uani 1 1 d . . .
H73A H 0.3547 0.1330 0.5001 0.030 Uiso 1 1 calc R A .
H73B H 0.2637 0.1740 0.4659 0.030 Uiso 1 1 calc R . .
C74 C 0.3138(4) 0.2728(4) 0.4883(2) 0.0220(15) Uani 1 1 d . A .
C75 C 0.2731(5) 0.3494(5) 0.4572(2) 0.0220(15) Uani 1 1 d . . .
C76 C 0.2322(5) 0.4391(5) 0.4739(2) 0.0232(15) Uani 1 1 d . A .
C77 C 0.2471(5) 0.4474(5) 0.5213(2) 0.0259(16) Uani 1 1 d . . .
H77A H 0.2234 0.5075 0.5332 0.031 Uiso 1 1 calc R A .
C78 C 0.2938(5) 0.3741(5) 0.5521(2) 0.0309(17) Uani 1 1 d . A .
C79 C 0.3242(5) 0.2870(5) 0.5348(2) 0.0289(17) Uani 1 1 d . . .
H79A H 0.3531 0.2352 0.5557 0.035 Uiso 1 1 calc R A .
C80 C 0.0353(5) 0.1699(5) 0.3857(2) 0.0274(17) Uani 1 1 d . . .
C81 C -0.0474(5) 0.2730(5) 0.3165(3) 0.039(2) Uani 1 1 d . . .
H81A H -0.0391 0.2865 0.2817 0.047 Uiso 1 1 calc R A .
C82 C -0.1555(6) 0.2253(6) 0.3799(3) 0.048(2) Uani 1 1 d . . .
H82A H -0.2170 0.2072 0.3868 0.058 Uiso 1 1 calc R A .
C83 C -0.0708(5) 0.3377(5) 0.3958(3) 0.038(2) Uani 1 1 d . . .
H83A H -0.0775 0.3940 0.4130 0.046 Uiso 1 1 calc R A .
C84 C 0.0447(5) 0.1915(5) 0.3320(2) 0.0310(17) Uani 1 1 d . A .
H84A H 0.1070 0.2067 0.3240 0.037 Uiso 1 1 calc R . .
H84B H 0.0498 0.1366 0.3147 0.037 Uiso 1 1 calc R . .
C85 C 0.0206(5) 0.2595(5) 0.4119(2) 0.0304(17) Uani 1 1 d . A .
H85A H 0.0124 0.2471 0.4465 0.037 Uiso 1 1 calc R . .
H85B H 0.0816 0.2775 0.4056 0.037 Uiso 1 1 calc R . .
C86 C -0.1431(5) 0.2466(6) 0.3270(3) 0.045(2) Uani 1 1 d . A .
H86A H -0.2030 0.2982 0.3167 0.054 Uiso 1 1 calc R . .
H86B H -0.1373 0.1919 0.3094 0.054 Uiso 1 1 calc R . .
C87 C -0.1677(6) 0.3124(6) 0.4065(3) 0.047(2) Uani 1 1 d . A .
H87A H -0.1779 0.3005 0.4410 0.056 Uiso 1 1 calc R . .
H87B H -0.2273 0.3640 0.3958 0.056 Uiso 1 1 calc R . .
C88 C -0.0625(5) 0.1465(5) 0.3960(3) 0.0384(19) Uani 1 1 d . A .
H88A H -0.0563 0.0904 0.3794 0.046 Uiso 1 1 calc R . .
H88B H -0.0713 0.1331 0.4305 0.046 Uiso 1 1 calc R . .
C89 C -0.0576(5) 0.3579(5) 0.3427(3) 0.0367(19) Uani 1 1 d . A .
H89A H -0.1167 0.4100 0.3321 0.044 Uiso 1 1 calc R . .
H89B H 0.0036 0.3754 0.3356 0.044 Uiso 1 1 calc R . .
C90 C 0.1862(7) -0.1377(6) 0.4779(3) 0.056(3) Uani 1 1 d . . .
H90A H 0.2104 -0.1413 0.5096 0.083 Uiso 1 1 calc R A .
H90B H 0.2243 -0.1944 0.4618 0.083 Uiso 1 1 calc R . .
H90C H 0.1142 -0.1305 0.4804 0.083 Uiso 1 1 calc R . .
C91 C 0.6808(4) 0.0903(4) 0.2766(2) 0.0227(15) Uani 1 1 d . . .
C92 C 0.7863(5) 0.0620(6) 0.1987(2) 0.0368(19) Uani 1 1 d . . .
H92A H 0.8550 0.0290 0.1839 0.044 Uiso 1 1 calc R A .
C93 C 0.6559(5) 0.2151(5) 0.2113(2) 0.0324(18) Uani 1 1 d . . .
H93A H 0.6385 0.2831 0.2047 0.039 Uiso 1 1 calc R A .
C94 C 0.6032(5) 0.0799(6) 0.2008(2) 0.037(2) Uani 1 1 d . . .
H94A H 0.5517 0.0596 0.1870 0.044 Uiso 1 1 calc R A .
C95 C 0.7861(5) 0.0410(5) 0.2525(2) 0.0313(17) Uani 1 1 d . A .
H95A H 0.8371 0.0616 0.2659 0.038 Uiso 1 1 calc R . .
H95B H 0.8048 -0.0264 0.2592 0.038 Uiso 1 1 calc R . .
C96 C 0.6026(5) 0.0576(5) 0.2542(2) 0.0260(16) Uani 1 1 d . A .
H96A H 0.6195 -0.0097 0.2605 0.031 Uiso 1 1 calc R . .
H96B H 0.5343 0.0887 0.2689 0.031 Uiso 1 1 calc R . .
C97 C 0.7608(5) 0.1655(5) 0.1889(3) 0.038(2) Uani 1 1 d . A .
H97A H 0.7622 0.1800 0.1542 0.046 Uiso 1 1 calc R . .
H97B H 0.8115 0.1863 0.2024 0.046 Uiso 1 1 calc R . .
C98 C 0.5778(5) 0.1832(6) 0.1908(2) 0.040(2) Uani 1 1 d . A .
H98A H 0.5769 0.1976 0.1562 0.048 Uiso 1 1 calc R . .
H98B H 0.5098 0.2164 0.2053 0.048 Uiso 1 1 calc R . .
C99 C 0.6540(5) 0.1944(5) 0.2647(2) 0.0237(15) Uani 1 1 d . A .
H99A H 0.5859 0.2276 0.2790 0.028 Uiso 1 1 calc R . .
H99B H 0.7030 0.2168 0.2786 0.028 Uiso 1 1 calc R . .
C100 C 0.7079(6) 0.0290(6) 0.1778(3) 0.046(2) Uani 1 1 d . A .
H10A H 0.7081 0.0419 0.1431 0.055 Uiso 1 1 calc R . .
H10B H 0.7250 -0.0383 0.1842 0.055 Uiso 1 1 calc R . .
C101 C 0.8591(5) -0.0710(5) 0.4244(2) 0.0340(18) Uani 1 1 d . . .
H10C H 0.8715 -0.0441 0.4525 0.051 Uiso 1 1 calc R A .
H10D H 0.9171 -0.0811 0.4014 0.051 Uiso 1 1 calc R . .
H10E H 0.8496 -0.1301 0.4336 0.051 Uiso 1 1 calc R . .
C102 C 0.1662(5) 0.5206(4) 0.4435(2) 0.0219(15) Uani 1 1 d . . .
C103 C 0.1511(6) 0.6205(5) 0.3676(2) 0.0380(19) Uani 1 1 d . . .
H10F H 0.1889 0.6324 0.3378 0.046 Uiso 1 1 calc R A .
C104 C 0.0039(5) 0.5763(5) 0.4004(3) 0.0367(19) Uani 1 1 d . . .
H10G H -0.0546 0.5589 0.3920 0.044 Uiso 1 1 calc R A .
C105 C 0.0540(5) 0.6895(5) 0.4409(2) 0.0282(16) Uani 1 1 d . . .
H10H H 0.0286 0.7462 0.4596 0.034 Uiso 1 1 calc R A .
C106 C 0.2225(5) 0.5422(4) 0.3976(2) 0.0266(16) Uani 1 1 d . A .
H10I H 0.2798 0.5603 0.4059 0.032 Uiso 1 1 calc R . .
H10J H 0.2501 0.4863 0.3790 0.032 Uiso 1 1 calc R . .
C107 C 0.1236(5) 0.6116(4) 0.4709(2) 0.0271(16) Uani 1 1 d . A .
H10K H 0.0859 0.6008 0.5004 0.032 Uiso 1 1 calc R . .
H10L H 0.1805 0.6297 0.4797 0.032 Uiso 1 1 calc R . .
C108 C 0.0607(6) 0.5946(5) 0.3549(3) 0.041(2) Uani 1 1 d . A .
H10M H 0.0151 0.6456 0.3356 0.049 Uiso 1 1 calc R . .
H10N H 0.0848 0.5389 0.3361 0.049 Uiso 1 1 calc R . .
C109 C -0.0364(5) 0.6630(5) 0.4293(3) 0.0363(18) Uani 1 1 d . A .
H10O H -0.0838 0.7140 0.4107 0.044 Uiso 1 1 calc R . .
H10P H -0.0729 0.6506 0.4589 0.044 Uiso 1 1 calc R . .
C110 C 0.0734(5) 0.4968(4) 0.4302(2) 0.0258(16) Uani 1 1 d . A .
H11A H 0.0969 0.4402 0.4120 0.031 Uiso 1 1 calc R . .
H11B H 0.0355 0.4848 0.4594 0.031 Uiso 1 1 calc R . .
C111 C 0.1108(6) 0.7096(5) 0.3959(3) 0.0382(19) Uani 1 1 d . A .
H11C H 0.1678 0.7283 0.4040 0.046 Uiso 1 1 calc R . .
H11D H 0.0651 0.7605 0.3766 0.046 Uiso 1 1 calc R . .
C112 C 0.3059(6) 0.3902(6) 0.6033(2) 0.048(2) Uani 1 1 d . . .
H11E H 0.3358 0.4387 0.6041 0.072 Uiso 1 1 calc R A .
H11F H 0.3500 0.3330 0.6184 0.072 Uiso 1 1 calc R . .
H11G H 0.2394 0.4092 0.6206 0.072 Uiso 1 1 calc R . .
C113 C 0.4981(6) 0.3735(6) 0.3740(3) 0.053(2) Uani 1 1 d . . .
H11H H 0.5025 0.4355 0.3737 0.080 Uiso 1 1 calc R A .
H11I H 0.5657 0.3286 0.3677 0.080 Uiso 1 1 calc R . .
H11J H 0.4705 0.3585 0.4052 0.080 Uiso 1 1 calc R . .
C114 C 0.4151(6) 0.4478(7) 0.3049(3) 0.070(3) Uani 1 1 d . . .
H11K H 0.3847 0.5042 0.3230 0.084 Uiso 1 1 calc R A .
H11L H 0.3642 0.4462 0.2833 0.084 Uiso 1 1 calc R . .
C115 C 0.5013(7) 0.4572(6) 0.2761(3) 0.060(3) Uani 1 1 d . A .
H11M H 0.5417 0.3963 0.2639 0.071 Uiso 1 1 calc R . .
H11N H 0.4762 0.4997 0.2485 0.071 Uiso 1 1 calc R . .
C116 C 0.6411(15) 0.5081(19) 0.2750(12) 0.078(6) Uani 0.66(5) 1 d PU B 1
H11O H 0.6690 0.5412 0.2952 0.117 Uiso 0.66(5) 1 calc PR B 1
H11P H 0.6172 0.5465 0.2464 0.117 Uiso 0.66(5) 1 calc PR B 1
H11Q H 0.6938 0.4504 0.2661 0.117 Uiso 0.66(5) 1 calc PR B 1
C126 C 0.649(3) 0.479(4) 0.254(2) 0.079(7) Uani 0.34(5) 1 d PU B 2
H12B H 0.7008 0.5033 0.2632 0.119 Uiso 0.34(5) 1 calc PR B 2
H12C H 0.6166 0.5144 0.2264 0.119 Uiso 0.34(5) 1 calc PR B 2
H12D H 0.6807 0.4142 0.2473 0.119 Uiso 0.34(5) 1 calc PR B 2
C117 C 0.2093(4) 0.2986(4) 0.2510(2) 0.0176(14) Uani 1 1 d . . .
C201 C 0.4303(8) 0.6547(7) 0.4310(4) 0.090(3) Uani 1 1 d DU . .
H20A H 0.4389 0.6619 0.3964 0.135 Uiso 1 1 calc R . .
H20B H 0.4646 0.6904 0.4457 0.135 Uiso 1 1 calc R . .
H20C H 0.3581 0.6772 0.4408 0.135 Uiso 1 1 calc R . .
O202 O 0.4719(5) 0.5621(4) 0.4452(2) 0.0696(17) Uani 1 1 d DU . .
C203 C 0.4762(7) 0.5508(6) 0.4949(3) 0.062(2) Uani 1 1 d DU . .
H20D H 0.4074 0.5739 0.5106 0.074 Uiso 1 1 calc R . .
H20E H 0.5175 0.5846 0.5063 0.074 Uiso 1 1 calc R . .
C301 C -0.020(2) 0.210(2) 0.7586(13) 0.067(5) Uani 0.260(5) 1 d PDU C 1
H30C H -0.0312 0.1718 0.7352 0.101 Uiso 0.260(5) 1 calc PR C 1
H30D H -0.0755 0.2697 0.7588 0.101 Uiso 0.260(5) 1 calc PR C 1
H30E H -0.0174 0.1793 0.7901 0.101 Uiso 0.260(5) 1 calc PR C 1
O302 O 0.0676(19) 0.2249(17) 0.7471(10) 0.076(4) Uani 0.260(5) 1 d PDU C 1
C303 C 0.0715(19) 0.3111(18) 0.7546(13) 0.079(4) Uani 0.260(5) 1 d PDU C 1
H30F H 0.0499 0.3293 0.7876 0.094 Uiso 0.260(5) 1 calc PR C 1
H30G H 0.0313 0.3593 0.7322 0.094 Uiso 0.260(5) 1 calc PR C 1
C304 C 0.189(2) 0.288(2) 0.7438(9) 0.082(4) Uani 0.260(5) 1 d PDU C 1
H30H H 0.2138 0.2529 0.7147 0.098 Uiso 0.260(5) 1 calc PR C 1
H30I H 0.2090 0.3434 0.7416 0.098 Uiso 0.260(5) 1 calc PR C 1
O305 O 0.2207(18) 0.2332(15) 0.7846(8) 0.082(4) Uani 0.260(5) 1 d PDU C 1
C306 C 0.291(2) 0.260(2) 0.8020(12) 0.084(7) Uani 0.260(5) 1 d PDU C 1
H30J H 0.3164 0.2220 0.8305 0.126 Uiso 0.260(5) 1 calc PR C 1
H30K H 0.2610 0.3250 0.8102 0.126 Uiso 0.260(5) 1 calc PR C 1
H30L H 0.3470 0.2539 0.7781 0.126 Uiso 0.260(5) 1 calc PR C 1
C311 C -0.025(3) 0.164(2) 0.7285(13) 0.063(6) Uani 0.240(5) 1 d PDU C 2
H31C H -0.0137 0.1226 0.7025 0.095 Uiso 0.240(5) 1 calc PR C 2
H31D H -0.0885 0.2159 0.7244 0.095 Uiso 0.240(5) 1 calc PR C 2
H31E H -0.0302 0.1307 0.7588 0.095 Uiso 0.240(5) 1 calc PR C 2
O312 O 0.053(2) 0.1973(18) 0.7281(9) 0.069(4) Uani 0.240(5) 1 d PDU C 2
C313 C 0.030(2) 0.261(2) 0.7628(12) 0.075(4) Uani 0.240(5) 1 d PDU C 2
H31F H 0.0086 0.2342 0.7929 0.090 Uiso 0.240(5) 1 calc PR C 2
H31G H -0.0266 0.3164 0.7532 0.090 Uiso 0.240(5) 1 calc PR C 2
C314 C 0.121(3) 0.2873(19) 0.7699(13) 0.079(4) Uani 0.240(5) 1 d PDU C 2
H31H H 0.1260 0.2891 0.8045 0.095 Uiso 0.240(5) 1 calc PR C 2
H31I H 0.1818 0.2373 0.7582 0.095 Uiso 0.240(5) 1 calc PR C 2
O315 O 0.1252(19) 0.3662(16) 0.7499(10) 0.082(4) Uani 0.240(5) 1 d PDU C 2
C316 C 0.061(3) 0.4502(18) 0.7450(13) 0.068(7) Uani 0.240(5) 1 d PDU C 2
H31J H 0.0972 0.4942 0.7415 0.101 Uiso 0.240(5) 1 calc PR C 2
H31K H 0.0136 0.4636 0.7731 0.101 Uiso 0.240(5) 1 calc PR C 2
H31L H 0.0226 0.4554 0.7169 0.101 Uiso 0.240(5) 1 calc PR C 2
C401 C 0.8503(16) 0.044(2) 0.0554(10) 0.093(8) Uani 0.50 1 d PDU . .
H40C H 0.8540 0.0788 0.0824 0.140 Uiso 0.50 1 calc PR . .
H40D H 0.8114 0.0033 0.0654 0.140 Uiso 0.50 1 calc PR . .
H40E H 0.8172 0.0869 0.0297 0.140 Uiso 0.50 1 calc PR . .
O402 O 0.9467(9) -0.0082(10) 0.0397(4) 0.070(3) Uani 0.50 1 d PDU . .
C403 C 0.9498(12) -0.0422(12) -0.0042(5) 0.057(4) Uani 0.50 1 d PDU . .
H40F H 0.9276 0.0096 -0.0280 0.068 Uiso 0.50 1 calc PR . .
H40G H 0.9027 -0.0775 -0.0033 0.068 Uiso 0.50 1 calc PR . .
C404 C 1.0554(11) -0.1041(11) -0.0183(6) 0.053(3) Uani 0.50 1 d PDU . .
H40H H 1.0910 -0.1314 0.0108 0.063 Uiso 0.50 1 calc PR . .
H40I H 1.0508 -0.1553 -0.0360 0.063 Uiso 0.50 1 calc PR . .
O405 O 1.1110(13) -0.0611(12) -0.0452(6) 0.067(4) Uani 0.50 1 d PDU . .
C406 C 1.1492(17) -0.0059(15) -0.0223(9) 0.093(6) Uani 0.50 1 d PDU . .
H40J H 1.2052 0.0044 -0.0419 0.139 Uiso 0.50 1 calc PR . .
H40K H 1.1736 -0.0362 0.0082 0.139 Uiso 0.50 1 calc PR . .
H40L H 1.0959 0.0534 -0.0168 0.139 Uiso 0.50 1 calc PR . .
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'
S S 0.1246 0.1234 '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'
U U -9.6767 9.6646 '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'
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
O3 U1 O1 91.73(14) . .
O3 U1 O2 115.36(15) . .
O1 U1 O2 127.29(14) . .
O3 U1 O4 166.93(14) . .
O1 U1 O4 79.21(14) . .
O2 U1 O4 77.71(14) . .
O3 U1 N1 71.53(14) . .
O1 U1 N1 74.66(14) . .
O2 U1 N1 73.01(14) . .
O4 U1 N1 114.35(13) . .
O3 U1 S1 90.32(11) . .
O1 U1 S1 85.16(11) . .
O2 U1 S1 134.89(11) . .
O4 U1 S1 79.62(10) . .
N1 U1 S1 152.05(10) . .
O3 U1 Se1 81.38(10) . .
O1 U1 Se1 145.69(11) . .
O2 U1 Se1 85.25(10) . .
O4 U1 Se1 100.76(9) . .
N1 U1 Se1 132.61(10) . .
S1 U1 Se1 61.47(3) . .
O8 U2 O6 90.50(16) . .
O8 U2 O7 126.07(15) . .
O6 U2 O7 115.45(16) . .
O8 U2 O9 80.18(15) . .
O6 U2 O9 168.90(15) . .
O7 U2 O9 75.24(15) . .
O8 U2 N2 74.41(16) . .
O6 U2 N2 71.25(15) . .
O7 U2 N2 71.39(16) . .
O9 U2 N2 111.45(14) . .
O8 U2 S2 87.82(11) . .
O6 U2 S2 92.76(11) . .
O7 U2 S2 132.98(11) . .
O9 U2 S2 80.96(10) . .
N2 U2 S2 155.61(12) . .
O8 U2 Se1 146.50(11) . .
O6 U2 Se1 78.93(11) . .
O7 U2 Se1 86.78(11) . .
O9 U2 Se1 105.61(10) . .
N2 U2 Se1 129.51(11) . .
S2 U2 Se1 61.40(3) . .
C117 Se1 U1 83.20(18) . .
C117 Se1 U2 82.82(18) . .
U1 Se1 U2 165.96(2) . .
C117 S1 U1 93.6(2) . .
C117 S2 U2 93.9(2) . .
C3 O1 U1 147.7(4) . .
C10 O2 U1 148.1(4) . .
C17 O3 U1 147.1(4) . .
C56 O4 C55 113.3(5) . .
C56 O4 U1 128.5(4) . .
C55 O4 U1 118.2(3) . .
C57 O5 C58 111.2(5) . .
C61 O6 U2 148.4(4) . .
C68 O7 U2 150.3(4) . .
C75 O8 U2 148.0(4) . .
C114 O9 C113 111.1(6) . .
C114 O9 U2 132.2(4) . .
C113 O9 U2 115.5(4) . .
C116 O10 C115 120.6(17) . .
C115 O10 C126 96(2) . .
C1 N1 C8 108.3(4) . .
C1 N1 C15 109.7(4) . .
C8 N1 C15 110.2(4) . .
C1 N1 U1 114.5(3) . .
C8 N1 U1 108.6(3) . .
C15 N1 U1 105.5(3) . .
C66 N2 C59 109.6(5) . .
C66 N2 C73 108.1(5) . .
C59 N2 C73 110.3(5) . .
C66 N2 U2 110.8(4) . .
C59 N2 U2 105.5(3) . .
C73 N2 U2 112.5(4) . .
N1 C1 C2 116.4(5) . .
N1 C1 H1A 108.2 . .
C2 C1 H1A 108.2 . .
N1 C1 H1B 108.2 . .
C2 C1 H1B 108.2 . .
H1A C1 H1B 107.3 . .
C7 C2 C3 119.8(5) . .
C7 C2 C1 118.8(6) . .
C3 C2 C1 120.5(5) . .
O1 C3 C4 122.0(6) . .
O1 C3 C2 116.9(5) . .
C4 C3 C2 121.1(6) . .
C3 C4 C5 115.8(6) . .
C3 C4 C22 122.7(5) . .
C5 C4 C22 121.0(5) . .
C6 C5 C4 124.0(6) . .
C6 C5 H5A 118.0 . .
C4 C5 H5A 118.0 . .
C5 C6 C7 117.6(6) . .
C5 C6 C32 121.1(6) . .
C7 C6 C32 121.3(6) . .
C2 C7 C6 121.2(6) . .
C2 C7 H7A 119.4 . .
C6 C7 H7A 119.4 . .
N1 C8 C9 117.3(5) . .
N1 C8 H8A 108.0 . .
C9 C8 H8A 108.0 . .
N1 C8 H8B 108.0 . .
C9 C8 H8B 108.0 . .
H8A C8 H8B 107.2 . .
C14 C9 C10 119.9(5) . .
C14 C9 C8 119.3(5) . .
C10 C9 C8 120.6(5) . .
O2 C10 C9 117.3(5) . .
O2 C10 C11 122.8(5) . .
C9 C10 C11 119.9(5) . .
C12 C11 C10 116.8(6) . .
C12 C11 C33 121.2(5) . .
C10 C11 C33 121.9(5) . .
C13 C12 C11 124.1(6) . .
C13 C12 H12A 117.9 . .
C11 C12 H12A 117.9 . .
C12 C13 C14 117.3(6) . .
C12 C13 C43 122.3(5) . .
C14 C13 C43 120.4(6) . .
C13 C14 C9 121.9(6) . .
C13 C14 H14A 119.1 . .
C9 C14 H14A 119.1 . .
N1 C15 C16 113.8(5) . .
N1 C15 H15A 108.8 . .
C16 C15 H15A 108.8 . .
N1 C15 H15B 108.8 . .
C16 C15 H15B 108.8 . .
H15A C15 H15B 107.7 . .
C21 C16 C17 119.4(6) . .
C21 C16 C15 120.5(6) . .
C17 C16 C15 120.0(5) . .
O3 C17 C16 117.1(5) . .
O3 C17 C18 121.5(6) . .
C16 C17 C18 121.4(6) . .
C19 C18 C17 115.6(6) . .
C19 C18 C44 121.7(6) . .
C17 C18 C44 122.7(6) . .
C20 C19 C18 124.1(6) . .
C20 C19 H19A 117.9 . .
C18 C19 H19A 117.9 . .
C19 C20 C21 118.4(6) . .
C19 C20 C54 121.0(6) . .
C21 C20 C54 120.5(7) . .
C16 C21 C20 120.8(6) . .
C16 C21 H21A 119.6 . .
C20 C21 H21A 119.6 . .
C4 C22 C27 112.0(5) . .
C4 C22 C30 112.0(5) . .
C27 C22 C30 107.6(5) . .
C4 C22 C26 110.0(5) . .
C27 C22 C26 106.9(5) . .
C30 C22 C26 108.2(5) . .
C31 C23 C26 110.0(6) . .
C31 C23 C28 109.5(6) . .
C26 C23 C28 110.1(6) . .
C31 C23 H23A 109.1 . .
C26 C23 H23A 109.1 . .
C28 C23 H23A 109.1 . .
C28 C24 C29 108.9(6) . .
C28 C24 C30 109.3(6) . .
C29 C24 C30 110.1(6) . .
C28 C24 H24A 109.5 . .
C29 C24 H24A 109.5 . .
C30 C24 H24A 109.5 . .
C27 C25 C31 109.8(6) . .
C27 C25 C29 110.4(6) . .
C31 C25 C29 109.7(6) . .
C27 C25 H25A 108.9 . .
C31 C25 H25A 108.9 . .
C29 C25 H25A 108.9 . .
C23 C26 C22 110.7(5) . .
C23 C26 H26A 109.5 . .
C22 C26 H26A 109.5 . .
C23 C26 H26B 109.5 . .
C22 C26 H26B 109.5 . .
H26A C26 H26B 108.1 . .
C25 C27 C22 111.3(6) . .
C25 C27 H27A 109.4 . .
C22 C27 H27A 109.4 . .
C25 C27 H27B 109.4 . .
C22 C27 H27B 109.4 . .
H27A C27 H27B 108.0 . .
C23 C28 C24 109.8(6) . .
C23 C28 H28A 109.7 . .
C24 C28 H28A 109.7 . .
C23 C28 H28B 109.7 . .
C24 C28 H28B 109.7 . .
H28A C28 H28B 108.2 . .
C24 C29 C25 108.2(6) . .
C24 C29 H29A 110.1 . .
C25 C29 H29A 110.1 . .
C24 C29 H29B 110.1 . .
C25 C29 H29B 110.1 . .
H29A C29 H29B 108.4 . .
C24 C30 C22 111.0(5) . .
C24 C30 H30A 109.4 . .
C22 C30 H30A 109.4 . .
C24 C30 H30B 109.4 . .
C22 C30 H30B 109.4 . .
H30A C30 H30B 108.0 . .
C23 C31 C25 108.8(6) . .
C23 C31 H31A 109.9 . .
C25 C31 H31A 109.9 . .
C23 C31 H31B 109.9 . .
C25 C31 H31B 109.9 . .
H31A C31 H31B 108.3 . .
C6 C32 H32A 109.5 . .
C6 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C6 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C11 C33 C37 108.7(5) . .
C11 C33 C38 111.5(5) . .
C37 C33 C38 109.9(5) . .
C11 C33 C41 112.3(5) . .
C37 C33 C41 107.6(5) . .
C38 C33 C41 106.8(5) . .
C42 C34 C39 110.0(6) . .
C42 C34 C37 109.8(6) . .
C39 C34 C37 108.9(6) . .
C42 C34 H34A 109.4 . .
C39 C34 H34A 109.4 . .
C37 C34 H34A 109.4 . .
C40 C35 C41 110.4(7) . .
C40 C35 C39 109.3(7) . .
C41 C35 C39 108.9(6) . .
C40 C35 H35A 109.4 . .
C41 C35 H35A 109.4 . .
C39 C35 H35A 109.4 . .
C42 C36 C38 110.0(6) . .
C42 C36 C40 111.2(6) . .
C38 C36 C40 108.3(6) . .
C42 C36 H36A 109.1 . .
C38 C36 H36A 109.1 . .
C40 C36 H36A 109.1 . .
C33 C37 C34 110.0(6) . .
C33 C37 H37A 109.7 . .
C34 C37 H37A 109.7 . .
C33 C37 H37B 109.7 . .
C34 C37 H37B 109.7 . .
H37A C37 H37B 108.2 . .
C36 C38 C33 110.8(5) . .
C36 C38 H38A 109.5 . .
C33 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
C33 C38 H38B 109.5 . .
H38A C38 H38B 108.1 . .
C34 C39 C35 109.3(6) . .
C34 C39 H39A 109.8 . .
C35 C39 H39A 109.8 . .
C34 C39 H39B 109.8 . .
C35 C39 H39B 109.8 . .
H39A C39 H39B 108.3 . .
C35 C40 C36 108.7(6) . .
C35 C40 H40A 110.0 . .
C36 C40 H40A 110.0 . .
C35 C40 H40B 110.0 . .
C36 C40 H40B 110.0 . .
H40A C40 H40B 108.3 . .
C35 C41 C33 110.9(6) . .
C35 C41 H41A 109.5 . .
C33 C41 H41A 109.5 . .
C35 C41 H41B 109.5 . .
C33 C41 H41B 109.5 . .
H41A C41 H41B 108.1 . .
C36 C42 C34 109.7(6) . .
C36 C42 H42A 109.7 . .
C34 C42 H42A 109.7 . .
C36 C42 H42B 109.7 . .
C34 C42 H42B 109.7 . .
H42A C42 H42B 108.2 . .
C13 C43 H43A 109.5 . .
C13 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C13 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C18 C44 C49 112.2(6) . .
C18 C44 C52 111.8(5) . .
C49 C44 C52 107.1(5) . .
C18 C44 C48 109.7(5) . .
C49 C44 C48 106.7(5) . .
C52 C44 C48 109.2(6) . .
C53 C45 C50 109.2(6) . .
C53 C45 C48 110.2(6) . .
C50 C45 C48 109.4(6) . .
C53 C45 H45A 109.3 . .
C50 C45 H45A 109.3 . .
C48 C45 H45A 109.3 . .
C50 C46 C52 109.2(6) . .
C50 C46 C51 108.8(6) . .
C52 C46 C51 109.0(7) . .
C50 C46 H46A 109.9 . .
C52 C46 H46A 109.9 . .
C51 C46 H46A 109.9 . .
C49 C47 C53 109.6(6) . .
C49 C47 C51 109.2(6) . .
C53 C47 C51 108.9(6) . .
C49 C47 H47A 109.7 . .
C53 C47 H47A 109.7 . .
C51 C47 H47A 109.7 . .
C45 C48 C44 110.7(5) . .
C45 C48 H48A 109.5 . .
C44 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
C44 C48 H48B 109.5 . .
H48A C48 H48B 108.1 . .
C47 C49 C44 112.7(6) . .
C47 C49 H49A 109.1 . .
C44 C49 H49A 109.1 . .
C47 C49 H49B 109.1 . .
C44 C49 H49B 109.1 . .
H49A C49 H49B 107.8 . .
C45 C50 C46 110.1(6) . .
C45 C50 H50A 109.6 . .
C46 C50 H50A 109.6 . .
C45 C50 H50B 109.6 . .
C46 C50 H50B 109.6 . .
H50A C50 H50B 108.2 . .
C47 C51 C46 109.9(6) . .
C47 C51 H51A 109.7 . .
C46 C51 H51A 109.7 . .
C47 C51 H51B 109.7 . .
C46 C51 H51B 109.7 . .
H51A C51 H51B 108.2 . .
C46 C52 C44 111.0(5) . .
C46 C52 H52A 109.4 . .
C44 C52 H52A 109.4 . .
C46 C52 H52B 109.4 . .
C44 C52 H52B 109.4 . .
H52A C52 H52B 108.0 . .
C45 C53 C47 109.3(5) . .
C45 C53 H53A 109.8 . .
C47 C53 H53A 109.8 . .
C45 C53 H53B 109.8 . .
C47 C53 H53B 109.8 . .
H53A C53 H53B 108.3 . .
C20 C54 H54A 109.5 . .
C20 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C20 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
O4 C55 H55A 109.5 . .
O4 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
O4 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
O4 C56 C57 113.4(5) . .
O4 C56 H56A 108.9 . .
C57 C56 H56A 108.9 . .
O4 C56 H56B 108.9 . .
C57 C56 H56B 108.9 . .
H56A C56 H56B 107.7 . .
O5 C57 C56 106.4(5) . .
O5 C57 H57A 110.4 . .
C56 C57 H57A 110.4 . .
O5 C57 H57B 110.4 . .
C56 C57 H57B 110.4 . .
H57A C57 H57B 108.6 . .
O5 C58 H58A 109.5 . .
O5 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
O5 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
N2 C59 C60 114.8(5) . .
N2 C59 H59A 108.6 . .
C60 C59 H59A 108.6 . .
N2 C59 H59B 108.6 . .
C60 C59 H59B 108.6 . .
H59A C59 H59B 107.6 . .
C65 C60 C61 119.8(6) . .
C65 C60 C59 120.3(6) . .
C61 C60 C59 119.9(6) . .
O6 C61 C60 117.6(6) . .
O6 C61 C62 121.4(6) . .
C60 C61 C62 121.0(6) . .
C63 C62 C61 114.8(7) . .
C63 C62 C80 122.6(6) . .
C61 C62 C80 122.6(6) . .
C64 C63 C62 124.5(7) . .
C64 C63 H63A 117.8 . .
C62 C63 H63A 117.8 . .
C65 C64 C63 117.9(7) . .
C65 C64 C90 121.1(8) . .
C63 C64 C90 120.9(7) . .
C64 C65 C60 121.6(7) . .
C64 C65 H65A 119.2 . .
C60 C65 H65A 119.2 . .
N2 C66 C67 117.4(5) . .
N2 C66 H66A 107.9 . .
C67 C66 H66A 107.9 . .
N2 C66 H66B 107.9 . .
C67 C66 H66B 107.9 . .
H66A C66 H66B 107.2 . .
C68 C67 C72 118.7(6) . .
C68 C67 C66 122.2(5) . .
C72 C67 C66 119.0(5) . .
O7 C68 C67 116.8(6) . .
O7 C68 C69 121.7(5) . .
C67 C68 C69 121.4(6) . .
C70 C69 C68 116.1(6) . .
C70 C69 C91 120.9(6) . .
C68 C69 C91 122.9(5) . .
C71 C70 C69 123.5(6) . .
C71 C70 H70A 118.2 . .
C69 C70 H70A 118.2 . .
C72 C71 C70 117.3(6) . .
C72 C71 C101 121.7(6) . .
C70 C71 C101 121.1(6) . .
C71 C72 C67 123.0(6) . .
C71 C72 H72A 118.5 . .
C67 C72 H72A 118.5 . .
N2 C73 C74 117.3(5) . .
N2 C73 H73A 108.0 . .
C74 C73 H73A 108.0 . .
N2 C73 H73B 108.0 . .
C74 C73 H73B 108.0 . .
H73A C73 H73B 107.2 . .
C79 C74 C75 119.0(6) . .
C79 C74 C73 120.4(6) . .
C75 C74 C73 119.9(6) . .
O8 C75 C74 117.1(6) . .
O8 C75 C76 121.8(6) . .
C74 C75 C76 121.0(6) . .
C77 C76 C75 115.7(6) . .
C77 C76 C102 122.0(6) . .
C75 C76 C102 122.0(5) . .
C78 C77 C76 124.5(6) . .
C78 C77 H77A 117.8 . .
C76 C77 H77A 117.8 . .
C79 C78 C77 117.1(6) . .
C79 C78 C112 122.3(7) . .
C77 C78 C112 120.6(6) . .
C78 C79 C74 122.1(6) . .
C78 C79 H79A 119.0 . .
C74 C79 H79A 119.0 . .
C62 C80 C84 113.0(5) . .
C62 C80 C88 112.2(6) . .
C84 C80 C88 107.2(5) . .
C62 C80 C85 108.8(5) . .
C84 C80 C85 108.5(6) . .
C88 C80 C85 107.0(5) . .
C89 C81 C84 110.7(5) . .
C89 C81 C86 109.7(6) . .
C84 C81 C86 108.9(6) . .
C89 C81 H81A 109.1 . .
C84 C81 H81A 109.1 . .
C86 C81 H81A 109.1 . .
C86 C82 C88 109.8(6) . .
C86 C82 C87 108.8(7) . .
C88 C82 C87 109.7(6) . .
C86 C82 H82A 109.5 . .
C88 C82 H82A 109.5 . .
C87 C82 H82A 109.5 . .
C85 C83 C89 109.5(6) . .
C85 C83 C87 110.5(7) . .
C89 C83 C87 109.3(6) . .
C85 C83 H83A 109.2 . .
C89 C83 H83A 109.2 . .
C87 C83 H83A 109.2 . .
C81 C84 C80 110.5(6) . .
C81 C84 H84A 109.5 . .
C80 C84 H84A 109.5 . .
C81 C84 H84B 109.5 . .
C80 C84 H84B 109.5 . .
H84A C84 H84B 108.1 . .
C83 C85 C80 111.2(5) . .
C83 C85 H85A 109.4 . .
C80 C85 H85A 109.4 . .
C83 C85 H85B 109.4 . .
C80 C85 H85B 109.4 . .
H85A C85 H85B 108.0 . .
C82 C86 C81 109.2(6) . .
C82 C86 H86A 109.8 . .
C81 C86 H86A 109.8 . .
C82 C86 H86B 109.8 . .
C81 C86 H86B 109.8 . .
H86A C86 H86B 108.3 . .
C82 C87 C83 108.3(6) . .
C82 C87 H87A 110.0 . .
C83 C87 H87A 110.0 . .
C82 C87 H87B 110.0 . .
C83 C87 H87B 110.0 . .
H87A C87 H87B 108.4 . .
C82 C88 C80 112.0(6) . .
C82 C88 H88A 109.2 . .
C80 C88 H88A 109.2 . .
C82 C88 H88B 109.2 . .
C80 C88 H88B 109.2 . .
H88A C88 H88B 107.9 . .
C81 C89 C83 109.3(6) . .
C81 C89 H89A 109.8 . .
C83 C89 H89A 109.8 . .
C81 C89 H89B 109.8 . .
C83 C89 H89B 109.8 . .
H89A C89 H89B 108.3 . .
C64 C90 H90A 109.5 . .
C64 C90 H90B 109.5 . .
H90A C90 H90B 109.5 . .
C64 C90 H90C 109.5 . .
H90A C90 H90C 109.5 . .
H90B C90 H90C 109.5 . .
C99 C91 C69 110.3(5) . .
C99 C91 C95 107.7(5) . .
C69 C91 C95 112.5(5) . .
C99 C91 C96 108.0(5) . .
C69 C91 C96 110.2(5) . .
C95 C91 C96 108.0(5) . .
C97 C92 C95 109.0(6) . .
C97 C92 C100 110.3(6) . .
C95 C92 C100 109.5(6) . .
C97 C92 H92A 109.3 . .
C95 C92 H92A 109.3 . .
C100 C92 H92A 109.3 . .
C98 C93 C99 108.7(6) . .
C98 C93 C97 110.2(6) . .
C99 C93 C97 110.1(5) . .
C98 C93 H93A 109.3 . .
C99 C93 H93A 109.3 . .
C97 C93 H93A 109.3 . .
C98 C94 C96 109.9(6) . .
C98 C94 C100 109.4(6) . .
C96 C94 C100 109.6(6) . .
C98 C94 H94A 109.3 . .
C96 C94 H94A 109.3 . .
C100 C94 H94A 109.3 . .
C92 C95 C91 110.9(5) . .
C92 C95 H95A 109.5 . .
C91 C95 H95A 109.5 . .
C92 C95 H95B 109.5 . .
C91 C95 H95B 109.5 . .
H95A C95 H95B 108.0 . .
C94 C96 C91 110.2(5) . .
C94 C96 H96A 109.6 . .
C91 C96 H96A 109.6 . .
C94 C96 H96B 109.6 . .
C91 C96 H96B 109.6 . .
H96A C96 H96B 108.1 . .
C92 C97 C93 108.9(6) . .
C92 C97 H97A 109.9 . .
C93 C97 H97A 109.9 . .
C92 C97 H97B 109.9 . .
C93 C97 H97B 109.9 . .
H97A C97 H97B 108.3 . .
C93 C98 C94 109.9(6) . .
C93 C98 H98A 109.7 . .
C94 C98 H98A 109.7 . .
C93 C98 H98B 109.7 . .
C94 C98 H98B 109.7 . .
H98A C98 H98B 108.2 . .
C93 C99 C91 111.1(6) . .
C93 C99 H99A 109.4 . .
C91 C99 H99A 109.4 . .
C93 C99 H99B 109.4 . .
C91 C99 H99B 109.4 . .
H99A C99 H99B 108.0 . .
C94 C100 C92 108.8(6) . .
C94 C100 H10A 109.9 . .
C92 C100 H10A 109.9 . .
C94 C100 H10B 109.9 . .
C92 C100 H10B 109.9 . .
H10A C100 H10B 108.3 . .
C71 C101 H10C 109.5 . .
C71 C101 H10D 109.5 . .
H10C C101 H10D 109.5 . .
C71 C101 H10E 109.5 . .
H10C C101 H10E 109.5 . .
H10D C101 H10E 109.5 . .
C76 C102 C106 113.3(5) . .
C76 C102 C110 108.1(5) . .
C106 C102 C110 109.0(5) . .
C76 C102 C107 112.6(5) . .
C106 C102 C107 106.9(5) . .
C110 C102 C107 106.8(5) . .
C106 C103 C108 110.5(6) . .
C106 C103 C111 109.7(6) . .
C108 C103 C111 108.6(6) . .
C106 C103 H10F 109.3 . .
C108 C103 H10F 109.3 . .
C111 C103 H10F 109.3 . .
C108 C104 C110 110.2(6) . .
C108 C104 C109 110.4(6) . .
C110 C104 C109 109.7(6) . .
C108 C104 H10G 108.8 . .
C110 C104 H10G 108.8 . .
C109 C104 H10G 108.8 . .
C111 C105 C107 110.5(6) . .
C111 C105 C109 111.0(6) . .
C107 C105 C109 109.1(6) . .
C111 C105 H10H 108.7 . .
C107 C105 H10H 108.7 . .
C109 C105 H10H 108.7 . .
C103 C106 C102 110.8(5) . .
C103 C106 H10I 109.5 . .
C102 C106 H10I 109.5 . .
C103 C106 H10J 109.5 . .
C102 C106 H10J 109.5 . .
H10I C106 H10J 108.1 . .
C105 C107 C102 111.3(5) . .
C105 C107 H10K 109.4 . .
C102 C107 H10K 109.4 . .
C105 C107 H10L 109.4 . .
C102 C107 H10L 109.4 . .
H10K C107 H10L 108.0 . .
C104 C108 C103 109.0(6) . .
C104 C108 H10M 109.9 . .
C103 C108 H10M 109.9 . .
C104 C108 H10N 109.9 . .
C103 C108 H10N 109.9 . .
H10M C108 H10N 108.3 . .
C105 C109 C104 108.0(6) . .
C105 C109 H10O 110.1 . .
C104 C109 H10O 110.1 . .
C105 C109 H10P 110.1 . .
C104 C109 H10P 110.1 . .
H10O C109 H10P 108.4 . .
C104 C110 C102 110.5(5) . .
C104 C110 H11A 109.6 . .
C102 C110 H11A 109.6 . .
C104 C110 H11B 109.6 . .
C102 C110 H11B 109.6 . .
H11A C110 H11B 108.1 . .
C105 C111 C103 108.2(6) . .
C105 C111 H11C 110.1 . .
C103 C111 H11C 110.1 . .
C105 C111 H11D 110.1 . .
C103 C111 H11D 110.1 . .
H11C C111 H11D 108.4 . .
C78 C112 H11E 109.5 . .
C78 C112 H11F 109.5 . .
H11E C112 H11F 109.5 . .
C78 C112 H11G 109.5 . .
H11E C112 H11G 109.5 . .
H11F C112 H11G 109.5 . .
O9 C113 H11H 109.5 . .
O9 C113 H11I 109.5 . .
H11H C113 H11I 109.5 . .
O9 C113 H11J 109.5 . .
H11H C113 H11J 109.5 . .
H11I C113 H11J 109.5 . .
O9 C114 C115 117.9(7) . .
O9 C114 H11K 107.8 . .
C115 C114 H11K 107.8 . .
O9 C114 H11L 107.8 . .
C115 C114 H11L 107.8 . .
H11K C114 H11L 107.2 . .
O10 C115 C114 115.0(8) . .
O10 C115 H11M 108.5 . .
C114 C115 H11M 108.5 . .
O10 C115 H11N 108.5 . .
C114 C115 H11N 108.5 . .
H11M C115 H11N 107.5 . .
O10 C116 H11O 109.5 . .
O10 C116 H11P 109.5 . .
O10 C116 H11Q 109.5 . .
O10 C126 H12B 109.5 . .
O10 C126 H12C 109.5 . .
H12B C126 H12C 109.5 . .
O10 C126 H12D 109.5 . .
H12B C126 H12D 109.5 . .
H12C C126 H12D 109.5 . .
S2 C117 S1 120.7(4) . .
S2 C117 Se1 119.9(3) . .
S1 C117 Se1 119.4(3) . .
O202 C201 H20A 109.5 . .
O202 C201 H20B 109.5 . .
H20A C201 H20B 109.5 . .
O202 C201 H20C 109.5 . .
H20A C201 H20C 109.5 . .
H20B C201 H20C 109.5 . .
C201 O202 C203 111.0(8) . .
O202 C203 C203 105.4(9) . 2_666
O202 C203 H20D 110.7 . .
C203 C203 H20D 110.7 2_666 .
O202 C203 H20E 110.7 . .
C203 C203 H20E 110.7 2_666 .
H20D C203 H20E 108.8 . .
C301 O302 C303 117(2) . .
O302 C303 C304 97.4(18) . .
O302 C303 H30F 112.3 . .
C304 C303 H30F 112.3 . .
O302 C303 H30G 112.3 . .
C304 C303 H30G 112.3 . .
H30F C303 H30G 109.9 . .
O305 C304 C303 97.6(16) . .
O305 C304 H30H 112.2 . .
C303 C304 H30H 112.2 . .
O305 C304 H30I 112.2 . .
C303 C304 H30I 112.2 . .
H30H C304 H30I 109.8 . .
C306 O305 C304 107(2) . .
O312 C311 H31C 109.5 . .
O312 C311 H31D 109.5 . .
H31C C311 H31D 109.5 . .
O312 C311 H31E 109.5 . .
H31C C311 H31E 109.5 . .
H31D C311 H31E 109.5 . .
C311 O312 C313 107.4(19) . .
O312 C313 C314 110(2) . .
O312 C313 H31F 109.7 . .
C314 C313 H31F 109.7 . .
O312 C313 H31G 109.7 . .
C314 C313 H31G 109.7 . .
H31F C313 H31G 108.2 . .
O315 C314 C313 118(3) . .
O315 C314 H31H 107.7 . .
C313 C314 H31H 107.7 . .
O315 C314 H31I 107.7 . .
C313 C314 H31I 107.7 . .
H31H C314 H31I 107.1 . .
C316 O315 C314 135(3) . .
O315 C316 H31J 109.5 . .
O315 C316 H31K 109.5 . .
H31J C316 H31K 109.5 . .
O315 C316 H31L 109.5 . .
H31J C316 H31L 109.5 . .
H31K C316 H31L 109.5 . .
O402 C401 H40C 109.5 . .
O402 C401 H40D 109.5 . .
H40C C401 H40D 109.5 . .
O402 C401 H40E 109.5 . .
H40C C401 H40E 109.5 . .
H40D C401 H40E 109.5 . .
C403 O402 C401 112.8(15) . .
O402 C403 C404 110.7(13) . .
O402 C403 H40F 109.5 . .
C404 C403 H40F 109.5 . .
O402 C403 H40G 109.5 . .
C404 C403 H40G 109.5 . .
H40F C403 H40G 108.1 . .
O405 C404 C403 114.2(15) . .
O405 C404 H40H 108.7 . .
C403 C404 H40H 108.7 . .
O405 C404 H40I 108.7 . .
C403 C404 H40I 108.7 . .
H40H C404 H40I 107.6 . .
C404 O405 C406 116.8(17) . .
O405 C406 H40J 109.5 . .
O405 C406 H40K 109.5 . .
H40J C406 H40K 109.5 . .
O405 C406 H40L 109.5 . .
H40J C406 H40L 109.5 . .
H40K C406 H40L 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O3 2.133(4) .
U1 O1 2.144(4) .
U1 O2 2.172(4) .
U1 O4 2.550(4) .
U1 N1 2.588(5) .
U1 S1 2.9126(15) .
U1 Se1 3.1509(7) .
U2 O8 2.123(4) .
U2 O6 2.129(4) .
U2 O7 2.154(4) .
U2 O9 2.625(4) .
U2 N2 2.627(5) .
U2 S2 2.9097(15) .
U2 Se1 3.1702(7) .
Se1 C117 1.880(6) .
S1 C117 1.715(6) .
S2 C117 1.715(6) .
O1 C3 1.367(7) .
O2 C10 1.367(7) .
O3 C17 1.361(7) .
O4 C56 1.444(7) .
O4 C55 1.447(7) .
O5 C57 1.406(8) .
O5 C58 1.429(8) .
O6 C61 1.350(7) .
O7 C68 1.378(7) .
O8 C75 1.370(7) .
O9 C114 1.421(8) .
O9 C113 1.460(8) .
O10 C116 1.35(2) .
O10 C115 1.362(9) .
O10 C126 1.65(5) .
N1 C1 1.491(7) .
N1 C8 1.492(7) .
N1 C15 1.501(7) .
N2 C66 1.480(7) .
N2 C59 1.496(7) .
N2 C73 1.499(8) .
C1 C2 1.519(8) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C7 1.380(8) .
C2 C3 1.412(8) .
C3 C4 1.405(8) .
C4 C5 1.412(8) .
C4 C22 1.535(9) .
C5 C6 1.390(9) .
C5 H5A 0.9500 .
C6 C7 1.393(8) .
C6 C32 1.503(8) .
C7 H7A 0.9500 .
C8 C9 1.508(8) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C14 1.384(8) .
C9 C10 1.404(8) .
C10 C11 1.410(8) .
C11 C12 1.404(8) .
C11 C33 1.537(8) .
C12 C13 1.376(8) .
C12 H12A 0.9500 .
C13 C14 1.381(8) .
C13 C43 1.509(8) .
C14 H14A 0.9500 .
C15 C16 1.504(8) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C21 1.382(8) .
C16 C17 1.399(8) .
C17 C18 1.424(8) .
C18 C19 1.393(9) .
C18 C44 1.529(9) .
C19 C20 1.377(9) .
C19 H19A 0.9500 .
C20 C21 1.394(9) .
C20 C54 1.512(9) .
C21 H21A 0.9500 .
C22 C27 1.545(8) .
C22 C30 1.552(9) .
C22 C26 1.559(8) .
C23 C31 1.514(9) .
C23 C26 1.526(9) .
C23 C28 1.526(10) .
C23 H23A 1.0000 .
C24 C28 1.530(10) .
C24 C29 1.535(9) .
C24 C30 1.543(9) .
C24 H24A 1.0000 .
C25 C27 1.523(9) .
C25 C31 1.529(9) .
C25 C29 1.537(10) .
C25 H25A 1.0000 .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C37 1.540(9) .
C33 C38 1.551(8) .
C33 C41 1.554(8) .
C34 C42 1.516(10) .
C34 C39 1.541(10) .
C34 C37 1.552(9) .
C34 H34A 1.0000 .
C35 C40 1.526(10) .
C35 C41 1.536(9) .
C35 C39 1.543(12) .
C35 H35A 1.0000 .
C36 C42 1.514(10) .
C36 C38 1.529(9) .
C36 C40 1.542(10) .
C36 H36A 1.0000 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 C49 1.545(8) .
C44 C52 1.549(9) .
C44 C48 1.550(8) .
C45 C53 1.529(9) .
C45 C50 1.533(10) .
C45 C48 1.536(9) .
C45 H45A 1.0000 .
C46 C50 1.536(10) .
C46 C52 1.542(9) .
C46 C51 1.544(10) .
C46 H46A 1.0000 .
C47 C49 1.519(10) .
C47 C53 1.531(9) .
C47 C51 1.532(10) .
C47 H47A 1.0000 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
C49 H49A 0.9900 .
C49 H49B 0.9900 .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 C57 1.504(8) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C60 1.514(9) .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 C65 1.391(9) .
C60 C61 1.406(9) .
C61 C62 1.426(9) .
C62 C63 1.423(9) .
C62 C80 1.519(10) .
C63 C64 1.386(10) .
C63 H63A 0.9500 .
C64 C65 1.376(10) .
C64 C90 1.528(9) .
C65 H65A 0.9500 .
C66 C67 1.502(8) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 C68 1.385(8) .
C67 C72 1.396(8) .
C68 C69 1.412(9) .
C69 C70 1.401(8) .
C69 C91 1.544(8) .
C70 C71 1.400(9) .
C70 H70A 0.9500 .
C71 C72 1.349(9) .
C71 C101 1.513(8) .
C72 H72A 0.9500 .
C73 C74 1.511(9) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C74 C79 1.381(8) .
C74 C75 1.404(9) .
C75 C76 1.408(9) .
C76 C77 1.398(8) .
C76 C102 1.536(9) .
C77 C78 1.383(9) .
C77 H77A 0.9500 .
C78 C79 1.379(9) .
C78 C112 1.524(9) .
C79 H79A 0.9500 .
C80 C84 1.536(9) .
C80 C88 1.541(9) .
C80 C85 1.564(9) .
C81 C89 1.514(10) .
C81 C84 1.535(10) .
C81 C86 1.538(10) .
C81 H81A 1.0000 .
C82 C86 1.518(11) .
C82 C88 1.528(11) .
C82 C87 1.542(10) .
C82 H82A 1.0000 .
C83 C85 1.510(10) .
C83 C89 1.525(9) .
C83 C87 1.546(9) .
C83 H83A 1.0000 .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C86 H86A 0.9900 .
C86 H86B 0.9900 .
C87 H87A 0.9900 .
C87 H87B 0.9900 .
C88 H88A 0.9900 .
C88 H88B 0.9900 .
C89 H89A 0.9900 .
C89 H89B 0.9900 .
C90 H90A 0.9800 .
C90 H90B 0.9800 .
C90 H90C 0.9800 .
C91 C99 1.539(9) .
C91 C95 1.545(9) .
C91 C96 1.553(8) .
C92 C97 1.523(10) .
C92 C95 1.537(9) .
C92 C100 1.538(10) .
C92 H92A 1.0000 .
C93 C98 1.519(9) .
C93 C99 1.524(8) .
C93 C97 1.524(9) .
C93 H93A 1.0000 .
C94 C98 1.521(10) .
C94 C96 1.529(8) .
C94 C100 1.531(10) .
C94 H94A 1.0000 .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C97 H97A 0.9900 .
C97 H97B 0.9900 .
C98 H98A 0.9900 .
C98 H98B 0.9900 .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
C100 H10A 0.9900 .
C100 H10B 0.9900 .
C101 H10C 0.9800 .
C101 H10D 0.9800 .
C101 H10E 0.9800 .
C102 C106 1.543(8) .
C102 C110 1.555(8) .
C102 C107 1.566(8) .
C103 C106 1.534(9) .
C103 C108 1.536(10) .
C103 C111 1.554(9) .
C103 H10F 1.0000 .
C104 C108 1.523(10) .
C104 C110 1.529(9) .
C104 C109 1.534(9) .
C104 H10G 1.0000 .
C105 C111 1.518(9) .
C105 C107 1.520(9) .
C105 C109 1.531(9) .
C105 H10H 1.0000 .
C106 H10I 0.9900 .
C106 H10J 0.9900 .
C107 H10K 0.9900 .
C107 H10L 0.9900 .
C108 H10M 0.9900 .
C108 H10N 0.9900 .
C109 H10O 0.9900 .
C109 H10P 0.9900 .
C110 H11A 0.9900 .
C110 H11B 0.9900 .
C111 H11C 0.9900 .
C111 H11D 0.9900 .
C112 H11E 0.9800 .
C112 H11F 0.9800 .
C112 H11G 0.9800 .
C113 H11H 0.9800 .
C113 H11I 0.9800 .
C113 H11J 0.9800 .
C114 C115 1.452(11) .
C114 H11K 0.9900 .
C114 H11L 0.9900 .
C115 H11M 0.9900 .
C115 H11N 0.9900 .
C116 H11O 0.9800 .
C116 H11P 0.9800 .
C116 H11Q 0.9800 .
C126 H12B 0.9800 .
C126 H12C 0.9800 .
C126 H12D 0.9800 .
C201 O202 1.390(9) .
C201 H20A 0.9800 .
C201 H20B 0.9800 .
C201 H20C 0.9800 .
O202 C203 1.408(9) .
C203 C203 1.498(16) 2_666
C203 H20D 0.9900 .
C203 H20E 0.9900 .
C301 O302 1.339(16) .
C301 H30C 0.9800 .
C301 H30D 0.9800 .
C301 H30E 0.9800 .
O302 C303 1.383(17) .
C303 C304 1.58(2) .
C303 H30F 0.9900 .
C303 H30G 0.9900 .
C304 O305 1.387(17) .
C304 H30H 0.9900 .
C304 H30I 0.9900 .
O305 C306 1.340(17) .
C306 H30J 0.9800 .
C306 H30K 0.9800 .
C306 H30L 0.9800 .
C311 O312 1.371(17) .
C311 H31C 0.9800 .
C311 H31D 0.9800 .
C311 H31E 0.9800 .
O312 C313 1.381(17) .
C313 C314 1.51(2) .
C313 H31F 0.9900 .
C313 H31G 0.9900 .
C314 O315 1.324(17) .
C314 H31H 0.9900 .
C314 H31I 0.9900 .
O315 C316 1.311(16) .
C316 H31J 0.9800 .
C316 H31K 0.9800 .
C316 H31L 0.9800 .
C401 O402 1.379(15) .
C401 H40C 0.9800 .
C401 H40D 0.9800 .
C401 H40E 0.9800 .
O402 C403 1.376(14) .
C403 C404 1.510(19) .
C403 H40F 0.9900 .
C403 H40G 0.9900 .
C404 O405 1.349(14) .
C404 H40H 0.9900 .
C404 H40I 0.9900 .
O405 C406 1.376(15) .
C406 H40J 0.9800 .
C406 H40K 0.9800 .
C406 H40L 0.9800 .
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_4
O3 U1 Se1 C117 86.8(2) .
O1 U1 Se1 C117 6.5(3) .
O2 U1 Se1 C117 -156.6(2) .
O4 U1 Se1 C117 -80.1(2) .
N1 U1 Se1 C117 141.7(2) .
S1 U1 Se1 C117 -8.28(18) .
O3 U1 Se1 U2 81.45(15) .
O1 U1 Se1 U2 1.1(2) .
O2 U1 Se1 U2 -161.98(15) .
O4 U1 Se1 U2 -85.47(14) .
N1 U1 Se1 U2 136.36(16) .
S1 U1 Se1 U2 -13.64(10) .
O8 U2 Se1 C117 17.9(3) .
O6 U2 Se1 C117 91.7(2) .
O7 U2 Se1 C117 -151.6(2) .
O9 U2 Se1 C117 -77.9(2) .
N2 U2 Se1 C117 145.8(2) .
S2 U2 Se1 C117 -7.68(19) .
O8 U2 Se1 U1 23.3(2) .
O6 U2 Se1 U1 97.05(16) .
O7 U2 Se1 U1 -146.24(15) .
O9 U2 Se1 U1 -72.54(15) .
N2 U2 Se1 U1 151.19(17) .
S2 U2 Se1 U1 -2.31(11) .
O3 U1 S1 C117 -71.0(2) .
O1 U1 S1 C117 -162.7(2) .
O2 U1 S1 C117 56.6(3) .
O4 U1 S1 C117 117.4(2) .
N1 U1 S1 C117 -119.3(3) .
Se1 U1 S1 C117 9.0(2) .
O8 U2 S2 C117 -157.8(2) .
O6 U2 S2 C117 -67.4(2) .
O7 U2 S2 C117 61.8(3) .
O9 U2 S2 C117 121.8(2) .
N2 U2 S2 C117 -115.1(3) .
Se1 U2 S2 C117 8.4(2) .
O3 U1 O1 C3 85.1(7) .
O2 U1 O1 C3 -39.1(7) .
O4 U1 O1 C3 -104.4(7) .
N1 U1 O1 C3 14.8(7) .
S1 U1 O1 C3 175.3(7) .
Se1 U1 O1 C3 162.3(6) .
O3 U1 O2 C10 -70.0(7) .
O1 U1 O2 C10 43.8(7) .
O4 U1 O2 C10 109.8(7) .
N1 U1 O2 C10 -10.8(6) .
S1 U1 O2 C10 171.3(6) .
Se1 U1 O2 C10 -148.1(7) .
O1 U1 O3 C17 -79.8(6) .
O2 U1 O3 C17 53.5(7) .
O4 U1 O3 C17 -125.5(7) .
N1 U1 O3 C17 -6.6(6) .
S1 U1 O3 C17 -165.0(6) .
Se1 U1 O3 C17 134.0(6) .
O3 U1 O4 C56 86.4(7) .
O1 U1 O4 C56 39.7(4) .
O2 U1 O4 C56 -92.6(4) .
N1 U1 O4 C56 -27.9(5) .
S1 U1 O4 C56 126.7(4) .
Se1 U1 O4 C56 -175.3(4) .
O3 U1 O4 C55 -92.2(7) .
O1 U1 O4 C55 -139.0(4) .
O2 U1 O4 C55 88.7(4) .
N1 U1 O4 C55 153.5(4) .
S1 U1 O4 C55 -52.0(4) .
Se1 U1 O4 C55 6.1(4) .
O8 U2 O6 C61 -83.2(8) .
O7 U2 O6 C61 47.8(8) .
O9 U2 O6 C61 -115.8(9) .
N2 U2 O6 C61 -9.8(7) .
S2 U2 O6 C61 -171.0(8) .
Se1 U2 O6 C61 128.8(8) .
O8 U2 O7 C68 43.2(8) .
O6 U2 O7 C68 -67.8(8) .
O9 U2 O7 C68 109.0(8) .
N2 U2 O7 C68 -10.2(7) .
S2 U2 O7 C68 171.1(7) .
Se1 U2 O7 C68 -144.0(8) .
O6 U2 O8 C75 89.5(7) .
O7 U2 O8 C75 -33.1(8) .
O9 U2 O8 C75 -96.6(7) .
N2 U2 O8 C75 19.1(7) .
S2 U2 O8 C75 -177.8(7) .
Se1 U2 O8 C75 159.9(6) .
O8 U2 O9 C114 -101.1(7) .
O6 U2 O9 C114 -67.9(11) .
O7 U2 O9 C114 127.3(7) .
N2 U2 O9 C114 -169.9(7) .
S2 U2 O9 C114 -11.8(7) .
Se1 U2 O9 C114 45.0(7) .
O8 U2 O9 C113 65.1(5) .
O6 U2 O9 C113 98.4(8) .
O7 U2 O9 C113 -66.4(5) .
N2 U2 O9 C113 -3.7(5) .
S2 U2 O9 C113 154.5(5) .
Se1 U2 O9 C113 -148.7(5) .
O3 U1 N1 C1 -71.4(3) .
O1 U1 N1 C1 25.7(3) .
O2 U1 N1 C1 163.5(4) .
O4 U1 N1 C1 96.0(3) .
S1 U1 N1 C1 -19.5(5) .
Se1 U1 N1 C1 -130.0(3) .
O3 U1 N1 C8 167.4(3) .
O1 U1 N1 C8 -95.4(3) .
O2 U1 N1 C8 42.3(3) .
O4 U1 N1 C8 -25.2(4) .
S1 U1 N1 C8 -140.7(3) .
Se1 U1 N1 C8 108.9(3) .
O3 U1 N1 C15 49.3(3) .
O1 U1 N1 C15 146.4(3) .
O2 U1 N1 C15 -75.8(3) .
O4 U1 N1 C15 -143.3(3) .
S1 U1 N1 C15 101.2(3) .
Se1 U1 N1 C15 -9.3(4) .
O8 U2 N2 C66 -96.6(4) .
O6 U2 N2 C66 167.4(4) .
O7 U2 N2 C66 41.1(4) .
O9 U2 N2 C66 -24.0(4) .
S2 U2 N2 C66 -141.3(3) .
Se1 U2 N2 C66 110.3(4) .
O8 U2 N2 C59 144.9(4) .
O6 U2 N2 C59 48.9(4) .
O7 U2 N2 C59 -77.5(4) .
O9 U2 N2 C59 -142.5(4) .
S2 U2 N2 C59 100.2(4) .
Se1 U2 N2 C59 -8.2(4) .
O8 U2 N2 C73 24.6(4) .
O6 U2 N2 C73 -71.4(4) .
O7 U2 N2 C73 162.2(4) .
O9 U2 N2 C73 97.2(4) .
S2 U2 N2 C73 -20.1(6) .
Se1 U2 N2 C73 -128.5(3) .
C8 N1 C1 C2 60.2(6) .
C15 N1 C1 C2 -179.4(5) .
U1 N1 C1 C2 -61.1(5) .
N1 C1 C2 C7 -129.9(6) .
N1 C1 C2 C3 60.9(7) .
U1 O1 C3 C4 159.3(5) .
U1 O1 C3 C2 -20.7(10) .
C7 C2 C3 O1 172.2(5) .
C1 C2 C3 O1 -18.6(8) .
C7 C2 C3 C4 -7.7(9) .
C1 C2 C3 C4 161.4(5) .
O1 C3 C4 C5 -172.7(5) .
C2 C3 C4 C5 7.2(8) .
O1 C3 C4 C22 15.2(9) .
C2 C3 C4 C22 -164.8(6) .
C3 C4 C5 C6 -1.5(9) .
C22 C4 C5 C6 170.7(6) .
C4 C5 C6 C7 -3.8(10) .
C4 C5 C6 C32 176.6(6) .
C3 C2 C7 C6 2.1(9) .
C1 C2 C7 C6 -167.2(5) .
C5 C6 C7 C2 3.5(9) .
C32 C6 C7 C2 -176.9(6) .
C1 N1 C8 C9 162.5(5) .
C15 N1 C8 C9 42.5(7) .
U1 N1 C8 C9 -72.6(5) .
N1 C8 C9 C14 -130.5(6) .
N1 C8 C9 C10 53.6(8) .
U1 O2 C10 C9 -6.6(10) .
U1 O2 C10 C11 174.3(4) .
C14 C9 C10 O2 177.2(5) .
C8 C9 C10 O2 -7.0(8) .
C14 C9 C10 C11 -3.6(8) .
C8 C9 C10 C11 172.2(5) .
O2 C10 C11 C12 -178.1(5) .
C9 C10 C11 C12 2.8(8) .
O2 C10 C11 C33 6.0(9) .
C9 C10 C11 C33 -173.1(5) .
C10 C11 C12 C13 -0.8(9) .
C33 C11 C12 C13 175.1(6) .
C11 C12 C13 C14 -0.6(9) .
C11 C12 C13 C43 -179.7(6) .
C12 C13 C14 C9 -0.2(9) .
C43 C13 C14 C9 179.0(5) .
C10 C9 C14 C13 2.2(9) .
C8 C9 C14 C13 -173.6(5) .
C1 N1 C15 C16 45.2(6) .
C8 N1 C15 C16 164.4(5) .
U1 N1 C15 C16 -78.6(5) .
N1 C15 C16 C21 -129.4(6) .
N1 C15 C16 C17 47.6(7) .
U1 O3 C17 C16 -22.7(9) .
U1 O3 C17 C18 155.6(5) .
C21 C16 C17 O3 -174.9(5) .
C15 C16 C17 O3 8.0(8) .
C21 C16 C17 C18 6.7(9) .
C15 C16 C17 C18 -170.3(5) .
O3 C17 C18 C19 175.4(5) .
C16 C17 C18 C19 -6.3(8) .
O3 C17 C18 C44 -7.8(9) .
C16 C17 C18 C44 170.5(5) .
C17 C18 C19 C20 1.4(9) .
C44 C18 C19 C20 -175.4(6) .
C18 C19 C20 C21 2.9(10) .
C18 C19 C20 C54 179.1(6) .
C17 C16 C21 C20 -2.1(9) .
C15 C16 C21 C20 174.9(5) .
C19 C20 C21 C16 -2.6(9) .
C54 C20 C21 C16 -178.9(6) .
C3 C4 C22 C27 172.5(6) .
C5 C4 C22 C27 0.8(8) .
C3 C4 C22 C30 -66.6(7) .
C5 C4 C22 C30 121.7(6) .
C3 C4 C22 C26 53.7(8) .
C5 C4 C22 C26 -117.9(6) .
C31 C23 C26 C22 -61.1(8) .
C28 C23 C26 C22 59.7(7) .
C4 C22 C26 C23 179.9(5) .
C27 C22 C26 C23 58.1(7) .
C30 C22 C26 C23 -57.5(7) .
C31 C25 C27 C22 60.5(7) .
C29 C25 C27 C22 -60.7(7) .
C4 C22 C27 C25 -178.6(5) .
C30 C22 C27 C25 57.9(7) .
C26 C22 C27 C25 -58.0(7) .
C31 C23 C28 C24 60.6(7) .
C26 C23 C28 C24 -60.5(7) .
C29 C24 C28 C23 -60.4(7) .
C30 C24 C28 C23 59.9(7) .
C28 C24 C29 C25 60.3(8) .
C30 C24 C29 C25 -59.5(8) .
C27 C25 C29 C24 60.0(7) .
C31 C25 C29 C24 -61.2(7) .
C28 C24 C30 C22 -59.5(7) .
C29 C24 C30 C22 60.1(7) .
C4 C22 C30 C24 179.0(5) .
C27 C22 C30 C24 -57.5(7) .
C26 C22 C30 C24 57.6(7) .
C26 C23 C31 C25 60.7(8) .
C28 C23 C31 C25 -60.4(8) .
C27 C25 C31 C23 -60.2(8) .
C29 C25 C31 C23 61.4(8) .
C12 C11 C33 C37 -114.5(6) .
C10 C11 C33 C37 61.2(7) .
C12 C11 C33 C38 124.3(6) .
C10 C11 C33 C38 -60.0(7) .
C12 C11 C33 C41 4.4(8) .
C10 C11 C33 C41 -179.9(6) .
C11 C33 C37 C34 -178.0(5) .
C38 C33 C37 C34 -55.8(7) .
C41 C33 C37 C34 60.1(7) .
C42 C34 C37 C33 58.9(8) .
C39 C34 C37 C33 -61.6(8) .
C42 C36 C38 C33 -58.4(7) .
C40 C36 C38 C33 63.3(8) .
C11 C33 C38 C36 176.4(5) .
C37 C33 C38 C36 55.9(7) .
C41 C33 C38 C36 -60.5(7) .
C42 C34 C39 C35 -59.7(8) .
C37 C34 C39 C35 60.7(8) .
C40 C35 C39 C34 60.4(8) .
C41 C35 C39 C34 -60.2(8) .
C41 C35 C40 C36 60.0(9) .
C39 C35 C40 C36 -59.7(8) .
C42 C36 C40 C35 59.5(8) .
C38 C36 C40 C35 -61.4(9) .
C40 C35 C41 C33 -59.4(9) .
C39 C35 C41 C33 60.5(8) .
C11 C33 C41 C35 -179.7(6) .
C37 C33 C41 C35 -60.1(7) .
C38 C33 C41 C35 57.8(8) .
C38 C36 C42 C34 61.0(7) .
C40 C36 C42 C34 -58.9(7) .
C39 C34 C42 C36 58.6(8) .
C37 C34 C42 C36 -61.2(8) .
C19 C18 C44 C49 -0.1(8) .
C17 C18 C44 C49 -176.7(5) .
C19 C18 C44 C52 -120.4(6) .
C17 C18 C44 C52 63.0(7) .
C19 C18 C44 C48 118.4(6) .
C17 C18 C44 C48 -58.3(7) .
C53 C45 C48 C44 60.6(7) .
C50 C45 C48 C44 -59.5(7) .
C18 C44 C48 C45 -179.8(5) .
C49 C44 C48 C45 -58.1(7) .
C52 C44 C48 C45 57.4(7) .
C53 C47 C49 C44 -59.6(7) .
C51 C47 C49 C44 59.6(7) .
C18 C44 C49 C47 178.7(5) .
C52 C44 C49 C47 -58.3(7) .
C48 C44 C49 C47 58.5(7) .
C53 C45 C50 C46 -60.1(7) .
C48 C45 C50 C46 60.6(7) .
C52 C46 C50 C45 -59.9(8) .
C51 C46 C50 C45 58.9(8) .
C49 C47 C51 C46 -59.0(8) .
C53 C47 C51 C46 60.7(7) .
C50 C46 C51 C47 -59.3(8) .
C52 C46 C51 C47 59.7(8) .
C50 C46 C52 C44 58.5(8) .
C51 C46 C52 C44 -60.3(7) .
C18 C44 C52 C46 -178.6(5) .
C49 C44 C52 C46 58.2(7) .
C48 C44 C52 C46 -57.0(7) .
C50 C45 C53 C47 61.0(8) .
C48 C45 C53 C47 -59.3(8) .
C49 C47 C53 C45 58.1(8) .
C51 C47 C53 C45 -61.3(7) .
C55 O4 C56 C57 -76.3(7) .
U1 O4 C56 C57 105.0(5) .
C58 O5 C57 C56 -177.5(6) .
O4 C56 C57 O5 -70.3(7) .
C66 N2 C59 C60 164.0(5) .
C73 N2 C59 C60 45.0(7) .
U2 N2 C59 C60 -76.7(5) .
N2 C59 C60 C65 -132.1(6) .
N2 C59 C60 C61 46.9(8) .
U2 O6 C61 C60 -18.1(11) .
U2 O6 C61 C62 159.8(5) .
C65 C60 C61 O6 -174.1(6) .
C59 C60 C61 O6 6.8(9) .
C65 C60 C61 C62 8.0(10) .
C59 C60 C61 C62 -171.1(6) .
O6 C61 C62 C63 174.5(5) .
C60 C61 C62 C63 -7.8(9) .
O6 C61 C62 C80 -7.8(9) .
C60 C61 C62 C80 170.0(6) .
C61 C62 C63 C64 2.5(10) .
C80 C62 C63 C64 -175.2(6) .
C62 C63 C64 C65 2.6(11) .
C62 C63 C64 C90 177.8(6) .
C63 C64 C65 C60 -2.7(10) .
C90 C64 C65 C60 -177.8(6) .
C61 C60 C65 C64 -2.5(10) .
C59 C60 C65 C64 176.5(6) .
C59 N2 C66 C67 47.4(7) .
C73 N2 C66 C67 167.7(5) .
U2 N2 C66 C67 -68.6(6) .
N2 C66 C67 C68 49.4(8) .
N2 C66 C67 C72 -133.7(6) .
U2 O7 C68 C67 -6.9(11) .
U2 O7 C68 C69 173.1(5) .
C72 C67 C68 O7 177.6(5) .
C66 C67 C68 O7 -5.5(9) .
C72 C67 C68 C69 -2.4(9) .
C66 C67 C68 C69 174.5(6) .
O7 C68 C69 C70 -178.4(5) .
C67 C68 C69 C70 1.7(9) .
O7 C68 C69 C91 2.7(9) .
C67 C68 C69 C91 -177.3(6) .
C68 C69 C70 C71 -0.5(9) .
C91 C69 C70 C71 178.5(6) .
C69 C70 C71 C72 0.1(10) .
C69 C70 C71 C101 178.9(6) .
C70 C71 C72 C67 -0.8(10) .
C101 C71 C72 C67 -179.7(6) .
C68 C67 C72 C71 2.0(10) .
C66 C67 C72 C71 -175.0(6) .
C66 N2 C73 C74 61.0(7) .
C59 N2 C73 C74 -179.2(5) .
U2 N2 C73 C74 -61.7(6) .
N2 C73 C74 C79 -128.1(6) .
N2 C73 C74 C75 61.6(8) .
U2 O8 C75 C74 -26.6(10) .
U2 O8 C75 C76 154.2(5) .
C79 C74 C75 O8 173.2(6) .
C73 C74 C75 O8 -16.3(8) .
C79 C74 C75 C76 -7.5(9) .
C73 C74 C75 C76 163.0(6) .
O8 C75 C76 C77 -172.6(5) .
C74 C75 C76 C77 8.1(9) .
O8 C75 C76 C102 13.5(9) .
C74 C75 C76 C102 -165.7(6) .
C75 C76 C77 C78 -3.1(10) .
C102 C76 C77 C78 170.7(6) .
C76 C77 C78 C79 -2.5(10) .
C76 C77 C78 C112 -179.6(7) .
C77 C78 C79 C74 3.4(10) .
C112 C78 C79 C74 -179.6(7) .
C75 C74 C79 C78 1.5(10) .
C73 C74 C79 C78 -169.0(6) .
C63 C62 C80 C84 -124.6(7) .
C61 C62 C80 C84 57.8(8) .
C63 C62 C80 C88 -3.3(9) .
C61 C62 C80 C88 179.2(6) .
C63 C62 C80 C85 114.9(7) .
C61 C62 C80 C85 -62.7(8) .
C89 C81 C84 C80 58.8(8) .
C86 C81 C84 C80 -61.9(7) .
C62 C80 C84 C81 -176.5(5) .
C88 C80 C84 C81 59.4(7) .
C85 C80 C84 C81 -55.8(7) .
C89 C83 C85 C80 -59.9(7) .
C87 C83 C85 C80 60.5(7) .
C62 C80 C85 C83 -179.4(6) .
C84 C80 C85 C83 57.4(7) .
C88 C80 C85 C83 -58.0(7) .
C88 C82 C86 C81 -58.8(8) .
C87 C82 C86 C81 61.3(8) .
C89 C81 C86 C82 -60.8(9) .
C84 C81 C86 C82 60.5(8) .
C86 C82 C87 C83 -61.3(8) .
C88 C82 C87 C83 58.8(9) .
C85 C83 C87 C82 -59.6(8) .
C89 C83 C87 C82 60.9(9) .
C86 C82 C88 C80 59.0(8) .
C87 C82 C88 C80 -60.5(8) .
C62 C80 C88 C82 177.3(6) .
C84 C80 C88 C82 -58.1(8) .
C85 C80 C88 C82 58.1(8) .
C84 C81 C89 C83 -60.1(8) .
C86 C81 C89 C83 60.2(8) .
C85 C83 C89 C81 60.6(7) .
C87 C83 C89 C81 -60.6(8) .
C70 C69 C91 C99 -121.6(6) .
C68 C69 C91 C99 57.2(7) .
C70 C69 C91 C95 -1.3(8) .
C68 C69 C91 C95 177.6(6) .
C70 C69 C91 C96 119.2(6) .
C68 C69 C91 C96 -61.9(8) .
C97 C92 C95 C91 61.0(7) .
C100 C92 C95 C91 -59.8(8) .
C99 C91 C95 C92 -58.2(7) .
C69 C91 C95 C92 180.0(6) .
C96 C91 C95 C92 58.2(7) .
C98 C94 C96 C91 -59.0(7) .
C100 C94 C96 C91 61.3(8) .
C99 C91 C96 C94 57.5(7) .
C69 C91 C96 C94 178.0(6) .
C95 C91 C96 C94 -58.8(7) .
C95 C92 C97 C93 -60.8(7) .
C100 C92 C97 C93 59.5(7) .
C98 C93 C97 C92 -59.3(7) .
C99 C93 C97 C92 60.6(8) .
C99 C93 C98 C94 -60.7(7) .
C97 C93 C98 C94 60.0(8) .
C96 C94 C98 C93 60.5(7) .
C100 C94 C98 C93 -60.0(7) .
C98 C93 C99 C91 61.0(7) .
C97 C93 C99 C91 -59.8(7) .
C69 C91 C99 C93 -179.4(5) .
C95 C91 C99 C93 57.4(6) .
C96 C91 C99 C93 -59.0(6) .
C98 C94 C100 C92 59.5(8) .
C96 C94 C100 C92 -61.2(8) .
C97 C92 C100 C94 -59.8(8) .
C95 C92 C100 C94 60.1(8) .
C77 C76 C102 C106 124.1(6) .
C75 C76 C102 C106 -62.5(8) .
C77 C76 C102 C110 -115.1(6) .
C75 C76 C102 C110 58.4(8) .
C77 C76 C102 C107 2.6(8) .
C75 C76 C102 C107 176.1(6) .
C108 C103 C106 C102 -58.5(7) .
C111 C103 C106 C102 61.3(7) .
C76 C102 C106 C103 176.9(5) .
C110 C102 C106 C103 56.5(7) .
C107 C102 C106 C103 -58.6(7) .
C111 C105 C107 C102 -60.7(7) .
C109 C105 C107 C102 61.6(7) .
C76 C102 C107 C105 -176.9(5) .
C106 C102 C107 C105 58.1(7) .
C110 C102 C107 C105 -58.4(7) .
C110 C104 C108 C103 -60.2(7) .
C109 C104 C108 C103 61.1(7) .
C106 C103 C108 C104 59.4(7) .
C111 C103 C108 C104 -61.0(7) .
C111 C105 C109 C104 60.2(8) .
C107 C105 C109 C104 -61.8(7) .
C108 C104 C109 C105 -59.4(7) .
C110 C104 C109 C105 62.2(8) .
C108 C104 C110 C102 60.0(7) .
C109 C104 C110 C102 -61.7(7) .
C76 C102 C110 C104 179.2(5) .
C106 C102 C110 C104 -57.3(7) .
C107 C102 C110 C104 57.8(7) .
C107 C105 C111 C103 59.9(7) .
C109 C105 C111 C103 -61.3(7) .
C106 C103 C111 C105 -60.1(8) .
C108 C103 C111 C105 60.8(7) .
C113 O9 C114 C115 63.9(11) .
U2 O9 C114 C115 -129.4(7) .
C116 O10 C115 C114 -174.5(13) .
C126 O10 C115 C114 175.8(17) .
O9 C114 C115 O10 -77.4(12) .
U2 S2 C117 S1 165.9(3) .
U2 S2 C117 Se1 -14.4(3) .
U1 S1 C117 S2 164.3(3) .
U1 S1 C117 Se1 -15.4(3) .
U1 Se1 C117 S2 -165.4(4) .
U2 Se1 C117 S2 13.3(3) .
U1 Se1 C117 S1 14.3(3) .
U2 Se1 C117 S1 -167.0(4) .
C201 O202 C203 C203 -178.9(9) 2_666
C301 O302 C303 C304 172(3) .
O302 C303 C304 O305 -72(3) .
C303 C304 O305 C306 -134(3) .
C311 O312 C313 C314 170(3) .
O312 C313 C314 O315 101(4) .
C313 C314 O315 C316 43(6) .
C401 O402 C403 C404 -176(2) .
O402 C403 C404 O405 -94.2(19) .
C403 C404 O405 C406 76(2) .
