#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/36/1513687.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_1513687
loop_
_publ_author_name
'Franke, Sebastian M.'
'Heinemann, Frank W.'
'Meyer, Karsten'
_publ_section_title
;
 Reactivity of uranium(iv) bridged chalcogenido complexes UIV--E--UIV (E =
 S, Se) with elemental sulfur and selenium: synthesis of
 polychalcogenido-bridged uranium complexes
;
_journal_issue                   3
_journal_name_full               'Chemical Science'
_journal_page_first              942
_journal_paper_doi               10.1039/c3sc52799a
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C116 H148 N2 O8 Se4.11 U2, 2(C7 H8)'
_chemical_formula_sum            'C130 H164 N2 O8 Se4.11 U2'
_chemical_formula_weight         2683.22
_chemical_name_systematic
; 
 ? 
;
_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                90.000(7)
_cell_angle_beta                 118.117(12)
_cell_angle_gamma                90.000(8)
_cell_formula_units_Z            2
_cell_length_a                   18.092(2)
_cell_length_b                   12.3650(6)
_cell_length_c                   28.315(3)
_cell_measurement_reflns_used    175
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      6.00
_cell_volume                     5586.8(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      100(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 1.30 ° and 90 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  0.0640
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            85074
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    4.294
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2691
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.937
_refine_diff_density_min         -1.597
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.573
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     732
_refine_ls_number_reflns         12292
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.585
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0441
_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)+(0.0170P)²+3.1510P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                9440
_reflns_number_total             12292
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3sc52799a.txt
_cod_data_source_block           sf1309
_cod_original_cell_volume        5586.8(9)
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1513687
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.283112(11) 0.467027(14) 0.399934(7) 0.01819(6) Uani 1 1 d . . .
Se1 Se 0.36230(4) 0.62188(4) 0.48718(2) 0.02800(17) Uani 0.9450(13) 1 d PDU A 1
Se2 Se 0.44752(4) 0.47304(5) 0.51270(2) 0.03293(18) Uani 0.9450(13) 1 d PDU . 1
Se1A Se 0.4166(7) 0.6100(9) 0.4852(5) 0.055(2) Uani 0.0550(13) 1 d PDU . 2
Se2A Se 0.4889(8) 0.4543(9) 0.5198(6) 0.051(2) Uani 0.0550(13) 1 d PDU . 2
Se3A Se 0.5873(5) 0.4678(8) 0.4910(3) 0.018(2) Uani 0.0550(13) 1 d PDU . 2
O1 O 0.3282(2) 0.5042(2) 0.34451(12) 0.0201(7) Uani 1 1 d . A .
O2 O 0.1859(2) 0.5874(2) 0.36520(12) 0.0201(7) Uani 1 1 d . A .
O3 O 0.20944(19) 0.3703(2) 0.42350(11) 0.0180(7) Uani 1 1 d . A .
O4 O 0.3510(2) 0.2827(2) 0.41032(12) 0.0232(8) Uani 1 1 d . A .
N1 N 0.1761(2) 0.3759(3) 0.31153(14) 0.0205(9) Uani 1 1 d . A .
C1 C 0.2217(3) 0.3394(4) 0.28135(19) 0.0237(11) Uani 1 1 d . . .
H1A H 0.2703 0.2951 0.3058 0.028 Uiso 1 1 calc R A .
H1B H 0.1837 0.2920 0.2516 0.028 Uiso 1 1 calc R . .
C2 C 0.2525(3) 0.4274(4) 0.25861(19) 0.0243(11) Uani 1 1 d . A .
C3 C 0.3050(3) 0.5097(4) 0.29146(18) 0.0222(11) Uani 1 1 d . . .
C4 C 0.3314(3) 0.5949(4) 0.26954(18) 0.0210(11) Uani 1 1 d . A .
C5 C 0.3091(3) 0.5858(4) 0.21532(18) 0.0232(11) Uani 1 1 d . . .
H5A H 0.3284 0.6398 0.1999 0.028 Uiso 1 1 calc R A .
C6 C 0.2604(3) 0.5024(4) 0.18255(19) 0.0283(12) Uani 1 1 d . A .
C7 C 0.2303(3) 0.4256(4) 0.20458(19) 0.0270(12) Uani 1 1 d . . .
H7A H 0.1939 0.3705 0.1824 0.032 Uiso 1 1 calc R A .
C8 C 0.1067(3) 0.4499(4) 0.27584(17) 0.0230(11) Uani 1 1 d . . .
H8A H 0.0658 0.4064 0.2454 0.028 Uiso 1 1 calc R A .
H8B H 0.1307 0.5037 0.2610 0.028 Uiso 1 1 calc R . .
C9 C 0.0591(3) 0.5107(4) 0.29867(17) 0.0210(11) Uani 1 1 d . A .
C10 C 0.1008(3) 0.5890(3) 0.33899(17) 0.0188(10) Uani 1 1 d . . .
C11 C 0.0531(3) 0.6653(4) 0.35048(17) 0.0199(11) Uani 1 1 d . A .
C12 C -0.0330(3) 0.6495(4) 0.32580(18) 0.0217(11) Uani 1 1 d . . .
H12A H -0.0655 0.6988 0.3341 0.026 Uiso 1 1 calc R A .
C13 C -0.0747(3) 0.5672(4) 0.29005(18) 0.0244(11) Uani 1 1 d . A .
C14 C -0.0265(3) 0.5005(4) 0.27611(18) 0.0254(12) Uani 1 1 d . . .
H14A H -0.0536 0.4457 0.2500 0.030 Uiso 1 1 calc R A .
C15 C 0.1419(3) 0.2751(4) 0.32230(19) 0.0239(11) Uani 1 1 d . . .
H15A H 0.1893 0.2250 0.3420 0.029 Uiso 1 1 calc R A .
H15B H 0.1047 0.2409 0.2874 0.029 Uiso 1 1 calc R . .
C16 C 0.0938(3) 0.2846(4) 0.3532(2) 0.0248(11) Uani 1 1 d . A .
C17 C 0.1319(3) 0.3253(4) 0.40551(18) 0.0200(11) Uani 1 1 d . . .
C18 C 0.0916(3) 0.3202(4) 0.43738(19) 0.0218(11) Uani 1 1 d . A .
C19 C 0.0108(3) 0.2779(4) 0.4132(2) 0.0301(13) Uani 1 1 d . . .
H19A H -0.0179 0.2733 0.4339 0.036 Uiso 1 1 calc R A .
C20 C -0.0302(3) 0.2419(4) 0.3606(2) 0.0298(12) Uani 1 1 d . A .
C21 C 0.0129(3) 0.2443(4) 0.3312(2) 0.0266(12) Uani 1 1 d . . .
H21A H -0.0134 0.2179 0.2955 0.032 Uiso 1 1 calc R A .
C22 C 0.3787(3) 0.6925(4) 0.30287(18) 0.0191(10) Uani 1 1 d . . .
C23 C 0.3735(3) 0.8457(4) 0.36060(19) 0.0248(12) Uani 1 1 d . . .
H23A H 0.3389 0.8798 0.3756 0.030 Uiso 1 1 calc R A .
C24 C 0.4421(3) 0.8755(4) 0.30310(18) 0.0219(11) Uani 1 1 d . . .
H24A H 0.4525 0.9286 0.2802 0.026 Uiso 1 1 calc R A .
C25 C 0.5106(3) 0.7566(4) 0.38394(19) 0.0246(11) Uani 1 1 d . . .
H25A H 0.5653 0.7327 0.4141 0.030 Uiso 1 1 calc R A .
C26 C 0.3268(3) 0.7485(4) 0.32600(18) 0.0210(11) Uani 1 1 d . A .
H26A H 0.2727 0.7729 0.2963 0.025 Uiso 1 1 calc R . .
H26B H 0.3146 0.6962 0.3479 0.025 Uiso 1 1 calc R . .
C27 C 0.4646(3) 0.6595(4) 0.34936(18) 0.0226(11) Uani 1 1 d . A .
H27A H 0.4563 0.6044 0.3718 0.027 Uiso 1 1 calc R . .
H27B H 0.4993 0.6267 0.3346 0.027 Uiso 1 1 calc R . .
C28 C 0.3894(3) 0.9290(4) 0.32548(19) 0.0236(11) Uani 1 1 d . A .
H28A H 0.3354 0.9537 0.2958 0.028 Uiso 1 1 calc R . .
H28B H 0.4193 0.9928 0.3473 0.028 Uiso 1 1 calc R . .
C29 C 0.5261(3) 0.8399(4) 0.34938(19) 0.0240(11) Uani 1 1 d . A .
H29A H 0.5560 0.9033 0.3715 0.029 Uiso 1 1 calc R . .
H29B H 0.5615 0.8075 0.3350 0.029 Uiso 1 1 calc R . .
C30 C 0.3958(3) 0.7774(4) 0.26928(17) 0.0195(11) Uani 1 1 d . A .
H30A H 0.4298 0.7442 0.2541 0.023 Uiso 1 1 calc R . .
H30B H 0.3419 0.8011 0.2391 0.023 Uiso 1 1 calc R . .
C31 C 0.4571(3) 0.8086(4) 0.40627(19) 0.0271(12) Uani 1 1 d . A .
H31A H 0.4470 0.7558 0.4289 0.032 Uiso 1 1 calc R . .
H31B H 0.4872 0.8714 0.4289 0.032 Uiso 1 1 calc R . .
C32 C 0.2380(4) 0.4989(4) 0.1240(2) 0.0380(14) Uani 1 1 d . . .
H32A H 0.1830 0.4648 0.1035 0.057 Uiso 1 1 calc R A .
H32B H 0.2804 0.4569 0.1196 0.057 Uiso 1 1 calc R . .
H32C H 0.2363 0.5727 0.1108 0.057 Uiso 1 1 calc R . .
C33 C 0.0939(3) 0.7651(4) 0.38577(17) 0.0186(10) Uani 1 1 d . . .
C34 C 0.0675(3) 0.9456(4) 0.41814(19) 0.0281(12) Uani 1 1 d . . .
H34A H 0.0227 0.9955 0.4164 0.034 Uiso 1 1 calc R A .
C35 C 0.1875(3) 0.9270(4) 0.3987(2) 0.0278(12) Uani 1 1 d . . .
H35A H 0.2218 0.9647 0.3845 0.033 Uiso 1 1 calc R A .
C36 C 0.1913(4) 0.8361(4) 0.47827(19) 0.0345(14) Uani 1 1 d . . .
H36A H 0.2284 0.8144 0.5163 0.041 Uiso 1 1 calc R A .
C37 C 0.0271(3) 0.8450(4) 0.38503(19) 0.0248(11) Uani 1 1 d . A .
H37A H -0.0111 0.8664 0.3476 0.030 Uiso 1 1 calc R . .
H37B H -0.0067 0.8083 0.3994 0.030 Uiso 1 1 calc R . .
C38 C 0.1497(3) 0.7349(4) 0.44495(17) 0.0260(12) Uani 1 1 d . A .
H38A H 0.1153 0.6992 0.4592 0.031 Uiso 1 1 calc R . .
H38B H 0.1935 0.6833 0.4478 0.031 Uiso 1 1 calc R . .
C39 C 0.1199(3) 1.0036(4) 0.3966(2) 0.0305(13) Uani 1 1 d . A .
H39A H 0.0835 1.0269 0.3592 0.037 Uiso 1 1 calc R . .
H39B H 0.1462 1.0687 0.4184 0.037 Uiso 1 1 calc R . .
C40 C 0.2439(3) 0.8930(4) 0.4564(2) 0.0367(14) Uani 1 1 d . A .
H40A H 0.2715 0.9573 0.4784 0.044 Uiso 1 1 calc R . .
H40B H 0.2880 0.8434 0.4579 0.044 Uiso 1 1 calc R . .
C41 C 0.1473(3) 0.8269(4) 0.36523(18) 0.0225(11) Uani 1 1 d . A .
H41A H 0.1917 0.7784 0.3664 0.027 Uiso 1 1 calc R . .
H41B H 0.1114 0.8485 0.3275 0.027 Uiso 1 1 calc R . .
C42 C 0.1237(4) 0.9131(4) 0.4761(2) 0.0370(14) Uani 1 1 d . A .
H42A H 0.0900 0.8771 0.4907 0.044 Uiso 1 1 calc R . .
H42B H 0.1501 0.9782 0.4979 0.044 Uiso 1 1 calc R . .
C43 C -0.1672(3) 0.5478(4) 0.2670(2) 0.0335(13) Uani 1 1 d . . .
H43A H -0.1926 0.6074 0.2771 0.050 Uiso 1 1 calc R A .
H43B H -0.1767 0.4796 0.2809 0.050 Uiso 1 1 calc R . .
H43C H -0.1926 0.5437 0.2279 0.050 Uiso 1 1 calc R . .
C44 C 0.1339(3) 0.3588(4) 0.49549(19) 0.0217(11) Uani 1 1 d . . .
C45 C 0.1977(3) 0.5198(4) 0.55625(19) 0.0301(12) Uani 1 1 d . . .
H45A H 0.2105 0.5986 0.5570 0.036 Uiso 1 1 calc R A .
C46 C 0.2601(4) 0.3362(5) 0.5863(2) 0.0373(15) Uani 1 1 d . . .
H46A H 0.3135 0.2953 0.6071 0.045 Uiso 1 1 calc R A .
C47 C 0.1232(4) 0.3822(5) 0.5807(2) 0.0412(15) Uani 1 1 d . . .
H47A H 0.0858 0.3702 0.5973 0.049 Uiso 1 1 calc R A .
C48 C 0.1530(3) 0.4802(4) 0.49833(18) 0.0239(11) Uani 1 1 d . A .
H48A H 0.1887 0.4946 0.4812 0.029 Uiso 1 1 calc R . .
H48B H 0.1000 0.5208 0.4783 0.029 Uiso 1 1 calc R . .
C49 C 0.0790(4) 0.3419(5) 0.5231(2) 0.0372(14) Uani 1 1 d . A .
H49A H 0.0254 0.3812 0.5030 0.045 Uiso 1 1 calc R . .
H49B H 0.0661 0.2640 0.5228 0.045 Uiso 1 1 calc R . .
C50 C 0.2794(3) 0.4565(5) 0.5870(2) 0.0374(14) Uani 1 1 d . A .
H50A H 0.3160 0.4682 0.5703 0.045 Uiso 1 1 calc R . .
H50B H 0.3094 0.4825 0.6245 0.045 Uiso 1 1 calc R . .
C51 C 0.2036(4) 0.3206(5) 0.6122(2) 0.0456(16) Uani 1 1 d . A .
H51A H 0.1913 0.2428 0.6129 0.055 Uiso 1 1 calc R . .
H51B H 0.2323 0.3473 0.6496 0.055 Uiso 1 1 calc R . .
C52 C 0.2163(3) 0.2954(4) 0.52855(19) 0.0305(13) Uani 1 1 d . A .
H52A H 0.2037 0.2174 0.5281 0.037 Uiso 1 1 calc R . .
H52B H 0.2538 0.3047 0.5123 0.037 Uiso 1 1 calc R . .
C53 C 0.1424(4) 0.5015(4) 0.5825(2) 0.0390(15) Uani 1 1 d . A .
H53A H 0.1715 0.5267 0.6202 0.047 Uiso 1 1 calc R . .
H53B H 0.0897 0.5430 0.5634 0.047 Uiso 1 1 calc R . .
C54 C -0.1183(4) 0.1990(5) 0.3369(3) 0.0517(17) Uani 1 1 d . . .
H54A H -0.1341 0.1672 0.3017 0.078 Uiso 1 1 calc R A .
H54B H -0.1568 0.2583 0.3330 0.078 Uiso 1 1 calc R . .
H54C H -0.1215 0.1436 0.3607 0.078 Uiso 1 1 calc R . .
C55 C 0.4232(3) 0.2625(4) 0.40334(19) 0.0281(12) Uani 1 1 d . . .
H55A H 0.4604 0.3266 0.4142 0.034 Uiso 1 1 calc R A .
H55B H 0.4061 0.2463 0.3653 0.034 Uiso 1 1 calc R . .
C56 C 0.4677(3) 0.1669(4) 0.4381(2) 0.0323(13) Uani 1 1 d . A .
H56A H 0.5108 0.1902 0.4741 0.039 Uiso 1 1 calc R . .
H56B H 0.4943 0.1216 0.4215 0.039 Uiso 1 1 calc R . .
C57 C 0.3965(3) 0.1071(4) 0.4410(2) 0.0302(12) Uani 1 1 d . . .
H57A H 0.3633 0.0639 0.4083 0.036 Uiso 1 1 calc R A .
H57B H 0.4175 0.0592 0.4728 0.036 Uiso 1 1 calc R . .
C58 C 0.3469(3) 0.1995(4) 0.44553(19) 0.0257(12) Uani 1 1 d . A .
H58A H 0.2881 0.1776 0.4338 0.031 Uiso 1 1 calc R . .
H58B H 0.3717 0.2258 0.4829 0.031 Uiso 1 1 calc R . .
C101 C 0.5092(5) 0.1538(4) 0.3126(3) 0.026(5) Uani 0.531(9) 1 d PG B 1
H10A H 0.5313 0.0838 0.3252 0.032 Uiso 0.531(9) 1 calc PR B 1
C102 C 0.4335(5) 0.1651(5) 0.2661(3) 0.029(3) Uani 0.531(9) 1 d PG B 1
H10B H 0.4038 0.1028 0.2469 0.034 Uiso 0.531(9) 1 calc PR B 1
C103 C 0.4011(4) 0.2675(6) 0.2476(2) 0.031(3) Uani 0.531(9) 1 d PG B 1
H10C H 0.3493 0.2752 0.2158 0.037 Uiso 0.531(9) 1 calc PR B 1
C104 C 0.4445(5) 0.3587(5) 0.2758(3) 0.030(3) Uani 0.531(9) 1 d PG B 1
H10D H 0.4223 0.4287 0.2632 0.036 Uiso 0.531(9) 1 calc PR B 1
C105 C 0.5202(5) 0.3475(5) 0.3223(3) 0.031(3) Uani 0.531(9) 1 d PG B 1
H10E H 0.5498 0.4098 0.3415 0.037 Uiso 0.531(9) 1 calc PR B 1
C106 C 0.5526(4) 0.2450(6) 0.3408(2) 0.022(3) Uani 0.531(9) 1 d PG B 1
C107 C 0.6339(7) 0.2327(10) 0.3889(4) 0.036(3) Uani 0.531(9) 1 d P B 1
H10F H 0.6380 0.2850 0.4161 0.055 Uiso 0.531(9) 1 calc PR B 1
H10G H 0.6791 0.2457 0.3798 0.055 Uiso 0.531(9) 1 calc PR B 1
H10H H 0.6388 0.1592 0.4030 0.055 Uiso 0.531(9) 1 calc PR B 1
C111 C 0.5223(6) 0.1511(5) 0.3227(4) 0.032(6) Uani 0.469(9) 1 d PG B 2
H11A H 0.5182 0.0749 0.3180 0.038 Uiso 0.469(9) 1 calc PR B 2
C112 C 0.5898(5) 0.1960(7) 0.3670(3) 0.029(3) Uani 0.469(9) 1 d PG B 2
H11B H 0.6320 0.1505 0.3926 0.035 Uiso 0.469(9) 1 calc PR B 2
C113 C 0.5957(5) 0.3076(7) 0.3739(3) 0.039(4) Uani 0.469(9) 1 d PG B 2
H11C H 0.6419 0.3383 0.4042 0.046 Uiso 0.469(9) 1 calc PR B 2
C114 C 0.5341(7) 0.3742(5) 0.3364(5) 0.049(5) Uani 0.469(9) 1 d PG B 2
H11D H 0.5381 0.4504 0.3411 0.059 Uiso 0.469(9) 1 calc PR B 2
C115 C 0.4665(6) 0.3292(7) 0.2921(4) 0.032(4) Uani 0.469(9) 1 d PG B 2
H11E H 0.4243 0.3747 0.2665 0.038 Uiso 0.469(9) 1 calc PR B 2
C116 C 0.4606(5) 0.2177(8) 0.2852(3) 0.030(3) Uani 0.469(9) 1 d PG B 2
C117 C 0.3886(9) 0.1679(12) 0.2397(5) 0.041(4) Uani 0.469(9) 1 d P B 2
H11F H 0.3514 0.2247 0.2165 0.062 Uiso 0.469(9) 1 calc PR B 2
H11G H 0.3579 0.1225 0.2529 0.062 Uiso 0.469(9) 1 calc PR B 2
H11H H 0.4084 0.1234 0.2193 0.062 Uiso 0.469(9) 1 calc PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 150.35(11) . .
O3 U1 O2 91.96(11) . .
O1 U1 O2 91.63(11) . .
O3 U1 O4 78.38(11) . .
O1 U1 O4 86.95(11) . .
O2 U1 O4 156.73(11) . .
O3 U1 N1 76.37(11) . .
O1 U1 N1 75.74(11) . .
O2 U1 N1 77.40(12) . .
O4 U1 N1 79.75(11) . .
O3 U1 Se1 103.59(8) . .
O1 U1 Se1 106.06(8) . .
O2 U1 Se1 84.41(8) . .
O4 U1 Se1 118.30(7) . .
N1 U1 Se1 161.78(9) . .
O3 U1 Se3A 97.54(18) . 3_666
O1 U1 Se3A 108.51(18) . 3_666
O2 U1 Se3A 111.2(2) . 3_666
O4 U1 Se3A 91.2(2) . 3_666
N1 U1 Se3A 169.9(2) . 3_666
Se1 U1 Se3A 27.13(19) . 3_666
O3 U1 Se1A 117.3(3) . .
O1 U1 Se1A 91.3(3) . .
O2 U1 Se1A 97.61(19) . .
O4 U1 Se1A 105.64(19) . .
N1 U1 Se1A 165.8(3) . .
Se1 U1 Se1A 19.5(2) . .
Se3A U1 Se1A 22.8(3) 3_666 .
O3 U1 Se2 97.28(8) . .
O1 U1 Se2 103.46(8) . .
O2 U1 Se2 128.21(8) . .
O4 U1 Se2 74.46(7) . .
N1 U1 Se2 154.20(9) . .
Se1 U1 Se2 43.868(19) . .
Se3A U1 Se2 17.13(17) 3_666 .
Se1A U1 Se2 34.3(2) . .
Se2 Se1 U1 74.22(2) . .
Se1 Se2 Se2 101.01(4) . 3_666
Se1 Se2 U1 61.91(2) . .
Se2 Se2 U1 101.64(3) 3_666 .
Se3A Se1A Se2A 89.9(9) 3_666 3_666
Se2A Se1A Se2A 48.7(6) 3_666 .
Se3A Se1A U1 75.2(7) 3_666 .
Se2A Se1A U1 95.8(6) 3_666 .
Se2A Se1A U1 86.0(5) . .
Se3A Se2A Se2A 85.8(8) 3_666 3_666
Se3A Se2A Se1A 160.7(10) 3_666 3_666
Se2A Se2A Se1A 75.3(7) 3_666 3_666
Se2A Se2A Se1A 56.0(6) 3_666 .
Se1A Se2A Se1A 131.3(6) 3_666 .
Se3A Se2A Se3A 129.6(7) 3_666 .
Se1A Se2A Se3A 99.9(5) . .
Se1A Se3A Se2A 108.7(10) 3_666 3_666
Se1A Se3A Se2A 58.5(8) 3_666 .
Se2A Se3A Se2A 50.4(7) 3_666 .
Se1A Se3A U1 81.9(7) 3_666 3_666
Se2A Se3A U1 102.9(6) 3_666 3_666
Se2A Se3A U1 90.9(4) . 3_666
C3 O1 U1 143.0(3) . .
C10 O2 U1 137.0(3) . .
C17 O3 U1 143.2(3) . .
C55 O4 C58 108.4(3) . .
C55 O4 U1 124.2(3) . .
C58 O4 U1 122.3(3) . .
C15 N1 C8 110.7(4) . .
C15 N1 C1 104.9(3) . .
C8 N1 C1 108.0(3) . .
C15 N1 U1 111.1(3) . .
C8 N1 U1 113.2(3) . .
C1 N1 U1 108.6(3) . .
C2 C1 N1 116.0(4) . .
C2 C1 H1A 108.3 . .
N1 C1 H1A 108.3 . .
C2 C1 H1B 108.3 . .
N1 C1 H1B 108.3 . .
H1A C1 H1B 107.4 . .
C7 C2 C3 119.8(4) . .
C7 C2 C1 119.3(4) . .
C3 C2 C1 120.9(4) . .
O1 C3 C2 117.2(4) . .
O1 C3 C4 122.1(4) . .
C2 C3 C4 120.8(4) . .
C5 C4 C3 116.2(4) . .
C5 C4 C22 122.1(4) . .
C3 C4 C22 121.7(4) . .
C6 C5 C4 123.9(4) . .
C6 C5 H5A 118.1 . .
C4 C5 H5A 118.1 . .
C7 C6 C5 118.0(4) . .
C7 C6 C32 121.2(4) . .
C5 C6 C32 120.7(4) . .
C6 C7 C2 121.1(5) . .
C6 C7 H7A 119.5 . .
C2 C7 H7A 119.5 . .
N1 C8 C9 119.0(4) . .
N1 C8 H8A 107.6 . .
C9 C8 H8A 107.6 . .
N1 C8 H8B 107.6 . .
C9 C8 H8B 107.6 . .
H8A C8 H8B 107.0 . .
C14 C9 C10 119.6(4) . .
C14 C9 C8 120.3(4) . .
C10 C9 C8 119.7(4) . .
O2 C10 C9 117.8(4) . .
O2 C10 C11 122.8(4) . .
C9 C10 C11 119.4(4) . .
C12 C11 C10 116.8(4) . .
C12 C11 C33 121.4(4) . .
C10 C11 C33 121.7(4) . .
C13 C12 C11 124.6(5) . .
C13 C12 H12A 117.7 . .
C11 C12 H12A 117.7 . .
C12 C13 C14 116.6(5) . .
C12 C13 C43 123.2(5) . .
C14 C13 C43 120.2(4) . .
C9 C14 C13 122.3(4) . .
C9 C14 H14A 118.8 . .
C13 C14 H14A 118.8 . .
N1 C15 C16 117.8(4) . .
N1 C15 H15A 107.9 . .
C16 C15 H15A 107.9 . .
N1 C15 H15B 107.9 . .
C16 C15 H15B 107.9 . .
H15A C15 H15B 107.2 . .
C21 C16 C17 119.6(5) . .
C21 C16 C15 119.3(4) . .
C17 C16 C15 120.8(4) . .
O3 C17 C16 116.7(4) . .
O3 C17 C18 122.2(4) . .
C16 C17 C18 121.2(4) . .
C19 C18 C17 116.4(4) . .
C19 C18 C44 121.7(4) . .
C17 C18 C44 122.0(4) . .
C20 C19 C18 123.8(5) . .
C20 C19 H19A 118.1 . .
C18 C19 H19A 118.1 . .
C21 C20 C19 118.1(5) . .
C21 C20 C54 121.2(5) . .
C19 C20 C54 120.6(5) . .
C20 C21 C16 120.9(5) . .
C20 C21 H21A 119.6 . .
C16 C21 H21A 119.6 . .
C4 C22 C26 110.1(4) . .
C4 C22 C30 112.0(4) . .
C26 C22 C30 107.2(4) . .
C4 C22 C27 111.4(4) . .
C26 C22 C27 109.1(4) . .
C30 C22 C27 106.9(4) . .
C31 C23 C26 109.5(4) . .
C31 C23 C28 109.5(4) . .
C26 C23 C28 109.0(4) . .
C31 C23 H23A 109.6 . .
C26 C23 H23A 109.6 . .
C28 C23 H23A 109.6 . .
C28 C24 C30 109.8(4) . .
C28 C24 C29 109.4(4) . .
C30 C24 C29 109.7(4) . .
C28 C24 H24A 109.3 . .
C30 C24 H24A 109.3 . .
C29 C24 H24A 109.3 . .
C27 C25 C31 109.8(4) . .
C27 C25 C29 109.1(4) . .
C31 C25 C29 108.9(4) . .
C27 C25 H25A 109.7 . .
C31 C25 H25A 109.7 . .
C29 C25 H25A 109.7 . .
C23 C26 C22 111.3(4) . .
C23 C26 H26A 109.4 . .
C22 C26 H26A 109.4 . .
C23 C26 H26B 109.4 . .
C22 C26 H26B 109.4 . .
H26A C26 H26B 108.0 . .
C25 C27 C22 111.4(4) . .
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 . .
C24 C28 C23 108.7(4) . .
C24 C28 H28A 109.9 . .
C23 C28 H28A 109.9 . .
C24 C28 H28B 109.9 . .
C23 C28 H28B 109.9 . .
H28A C28 H28B 108.3 . .
C24 C29 C25 109.4(4) . .
C24 C29 H29A 109.8 . .
C25 C29 H29A 109.8 . .
C24 C29 H29B 109.8 . .
C25 C29 H29B 109.8 . .
H29A C29 H29B 108.2 . .
C24 C30 C22 111.4(4) . .
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 110.2(4) . .
C23 C31 H31A 109.6 . .
C25 C31 H31A 109.6 . .
C23 C31 H31B 109.6 . .
C25 C31 H31B 109.6 . .
H31A C31 H31B 108.1 . .
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 C38 112.4(4) . .
C11 C33 C41 110.2(4) . .
C38 C33 C41 108.8(4) . .
C11 C33 C37 111.7(4) . .
C38 C33 C37 106.0(4) . .
C41 C33 C37 107.5(4) . .
C42 C34 C37 109.4(4) . .
C42 C34 C39 109.2(4) . .
C37 C34 C39 110.3(4) . .
C42 C34 H34A 109.3 . .
C37 C34 H34A 109.3 . .
C39 C34 H34A 109.3 . .
C41 C35 C40 109.0(4) . .
C41 C35 C39 110.0(4) . .
C40 C35 C39 109.5(4) . .
C41 C35 H35A 109.4 . .
C40 C35 H35A 109.4 . .
C39 C35 H35A 109.4 . .
C42 C36 C40 109.6(4) . .
C42 C36 C38 109.4(4) . .
C40 C36 C38 110.1(4) . .
C42 C36 H36A 109.2 . .
C40 C36 H36A 109.2 . .
C38 C36 H36A 109.2 . .
C34 C37 C33 111.6(4) . .
C34 C37 H37A 109.3 . .
C33 C37 H37A 109.3 . .
C34 C37 H37B 109.3 . .
C33 C37 H37B 109.3 . .
H37A C37 H37B 108.0 . .
C36 C38 C33 110.6(4) . .
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 . .
C35 C39 C34 109.3(4) . .
C35 C39 H39A 109.8 . .
C34 C39 H39A 109.8 . .
C35 C39 H39B 109.8 . .
C34 C39 H39B 109.8 . .
H39A C39 H39B 108.3 . .
C35 C40 C36 109.4(4) . .
C35 C40 H40A 109.8 . .
C36 C40 H40A 109.8 . .
C35 C40 H40B 109.8 . .
C36 C40 H40B 109.8 . .
H40A C40 H40B 108.2 . .
C35 C41 C33 111.6(4) . .
C35 C41 H41A 109.3 . .
C33 C41 H41A 109.3 . .
C35 C41 H41B 109.3 . .
C33 C41 H41B 109.3 . .
H41A C41 H41B 108.0 . .
C34 C42 C36 108.9(4) . .
C34 C42 H42A 109.9 . .
C36 C42 H42A 109.9 . .
C34 C42 H42B 109.9 . .
C36 C42 H42B 109.9 . .
H42A C42 H42B 108.3 . .
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 C48 110.4(4) . .
C18 C44 C49 112.9(4) . .
C48 C44 C49 106.8(4) . .
C18 C44 C52 110.1(4) . .
C48 C44 C52 109.6(4) . .
C49 C44 C52 106.9(4) . .
C53 C45 C48 109.9(4) . .
C53 C45 C50 109.1(4) . .
C48 C45 C50 109.1(4) . .
C53 C45 H45A 109.5 . .
C48 C45 H45A 109.5 . .
C50 C45 H45A 109.5 . .
C51 C46 C50 108.5(4) . .
C51 C46 C52 110.3(5) . .
C50 C46 C52 109.6(4) . .
C51 C46 H46A 109.5 . .
C50 C46 H46A 109.5 . .
C52 C46 H46A 109.5 . .
C51 C47 C53 109.4(5) . .
C51 C47 C49 110.0(5) . .
C53 C47 C49 110.7(5) . .
C51 C47 H47A 108.9 . .
C53 C47 H47A 108.9 . .
C49 C47 H47A 108.9 . .
C45 C48 C44 111.2(4) . .
C45 C48 H48A 109.4 . .
C44 C48 H48A 109.4 . .
C45 C48 H48B 109.4 . .
C44 C48 H48B 109.4 . .
H48A C48 H48B 108.0 . .
C47 C49 C44 111.1(4) . .
C47 C49 H49A 109.4 . .
C44 C49 H49A 109.4 . .
C47 C49 H49B 109.4 . .
C44 C49 H49B 109.4 . .
H49A C49 H49B 108.0 . .
C46 C50 C45 109.7(5) . .
C46 C50 H50A 109.7 . .
C45 C50 H50A 109.7 . .
C46 C50 H50B 109.7 . .
C45 C50 H50B 109.7 . .
H50A C50 H50B 108.2 . .
C47 C51 C46 109.2(4) . .
C47 C51 H51A 109.8 . .
C46 C51 H51A 109.8 . .
C47 C51 H51B 109.8 . .
C46 C51 H51B 109.8 . .
H51A C51 H51B 108.3 . .
C46 C52 C44 110.2(4) . .
C46 C52 H52A 109.6 . .
C44 C52 H52A 109.6 . .
C46 C52 H52B 109.6 . .
C44 C52 H52B 109.6 . .
H52A C52 H52B 108.1 . .
C47 C53 C45 108.7(4) . .
C47 C53 H53A 109.9 . .
C45 C53 H53A 109.9 . .
C47 C53 H53B 109.9 . .
C45 C53 H53B 109.9 . .
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 C56 106.7(4) . .
O4 C55 H55A 110.4 . .
C56 C55 H55A 110.4 . .
O4 C55 H55B 110.4 . .
C56 C55 H55B 110.4 . .
H55A C55 H55B 108.6 . .
C55 C56 C57 102.2(4) . .
C55 C56 H56A 111.3 . .
C57 C56 H56A 111.3 . .
C55 C56 H56B 111.3 . .
C57 C56 H56B 111.3 . .
H56A C56 H56B 109.2 . .
C58 C57 C56 101.0(4) . .
C58 C57 H57A 111.6 . .
C56 C57 H57A 111.6 . .
C58 C57 H57B 111.6 . .
C56 C57 H57B 111.6 . .
H57A C57 H57B 109.4 . .
O4 C58 C57 104.7(4) . .
O4 C58 H58A 110.8 . .
C57 C58 H58A 110.8 . .
O4 C58 H58B 110.8 . .
C57 C58 H58B 110.8 . .
H58A C58 H58B 108.9 . .
C102 C101 C106 120.0 . .
C102 C101 H10A 120.0 . .
C106 C101 H10A 120.0 . .
C101 C102 C103 120.0 . .
C101 C102 H10B 120.0 . .
C103 C102 H10B 120.0 . .
C104 C103 C102 120.0 . .
C104 C103 H10C 120.0 . .
C102 C103 H10C 120.0 . .
C103 C104 C105 120.0 . .
C103 C104 H10D 120.0 . .
C105 C104 H10D 120.0 . .
C104 C105 C106 120.0 . .
C104 C105 H10E 120.0 . .
C106 C105 H10E 120.0 . .
C105 C106 C101 120.0 . .
C105 C106 C107 120.2(7) . .
C101 C106 C107 119.7(7) . .
C112 C111 C116 120.0 . .
C112 C111 H11A 120.0 . .
C116 C111 H11A 120.0 . .
C113 C112 C111 120.0 . .
C113 C112 H11B 120.0 . .
C111 C112 H11B 120.0 . .
C112 C113 C114 120.0 . .
C112 C113 H11C 120.0 . .
C114 C113 H11C 120.0 . .
C115 C114 C113 120.0 . .
C115 C114 H11D 120.0 . .
C113 C114 H11D 120.0 . .
C116 C115 C114 120.0 . .
C116 C115 H11E 120.0 . .
C114 C115 H11E 120.0 . .
C115 C116 C111 120.0 . .
C115 C116 C117 121.1(8) . .
C111 C116 C117 118.9(8) . .
C116 C117 H11F 109.5 . .
C116 C117 H11G 109.5 . .
H11F C117 H11G 109.5 . .
C116 C117 H11H 109.5 . .
H11F C117 H11H 109.5 . .
H11G C117 H11H 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 2.119(3) .
U1 O1 2.132(3) .
U1 O2 2.155(3) .
U1 O4 2.540(3) .
U1 N1 2.591(4) .
U1 Se1 2.9131(7) .
U1 Se3A 2.977(8) 3_666
U1 Se1A 3.048(13) .
U1 Se2 3.1775(9) .
Se1 Se2 2.2882(9) .
Se2 Se2 2.4198(14) 3_666
Se1A Se3A 1.195(14) 3_666
Se1A Se2A 1.950(17) 3_666
Se1A Se2A 2.274(8) .
Se2A Se3A 1.588(15) 3_666
Se2A Se2A 1.77(2) 3_666
Se2A Se1A 1.950(17) 3_666
Se2A Se3A 2.286(9) .
Se3A Se1A 1.195(14) 3_666
Se3A Se2A 1.588(15) 3_666
Se3A U1 2.977(8) 3_666
O1 C3 1.357(5) .
O2 C10 1.358(5) .
O3 C17 1.364(5) .
O4 C55 1.432(5) .
O4 C58 1.459(5) .
N1 C15 1.486(6) .
N1 C8 1.495(6) .
N1 C1 1.509(6) .
C1 C2 1.500(6) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C7 1.387(6) .
C2 C3 1.404(6) .
C3 C4 1.415(6) .
C4 C5 1.396(6) .
C4 C22 1.523(6) .
C5 C6 1.390(6) .
C5 H5A 0.9500 .
C6 C7 1.380(7) .
C6 C32 1.512(6) .
C7 H7A 0.9500 .
C8 C9 1.500(6) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C14 1.375(7) .
C9 C10 1.414(6) .
C10 C11 1.416(6) .
C11 C12 1.387(6) .
C11 C33 1.539(6) .
C12 C13 1.382(6) .
C12 H12A 0.9500 .
C13 C14 1.386(7) .
C13 C43 1.502(7) .
C14 H14A 0.9500 .
C15 C16 1.501(7) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C21 1.386(7) .
C16 C17 1.400(6) .
C17 C18 1.404(6) .
C18 C19 1.391(7) .
C18 C44 1.528(6) .
C19 C20 1.387(7) .
C19 H19A 0.9500 .
C20 C21 1.382(7) .
C20 C54 1.505(7) .
C21 H21A 0.9500 .
C22 C26 1.540(6) .
C22 C30 1.542(6) .
C22 C27 1.546(6) .
C23 C31 1.525(7) .
C23 C26 1.529(6) .
C23 C28 1.550(6) .
C23 H23A 1.0000 .
C24 C28 1.522(6) .
C24 C30 1.529(6) .
C24 C29 1.531(6) .
C24 H24A 1.0000 .
C25 C27 1.524(6) .
C25 C31 1.526(7) .
C25 C29 1.535(6) .
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 C38 1.540(6) .
C33 C41 1.545(6) .
C33 C37 1.553(6) .
C34 C42 1.521(7) .
C34 C37 1.522(6) .
C34 C39 1.527(7) .
C34 H34A 1.0000 .
C35 C41 1.521(6) .
C35 C40 1.521(7) .
C35 C39 1.526(7) .
C35 H35A 1.0000 .
C36 C42 1.528(7) .
C36 C40 1.531(7) .
C36 C38 1.533(7) .
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 C48 1.534(6) .
C44 C49 1.542(6) .
C44 C52 1.548(7) .
C45 C53 1.519(7) .
C45 C48 1.527(6) .
C45 C50 1.531(7) .
C45 H45A 1.0000 .
C46 C51 1.525(7) .
C46 C50 1.526(8) .
C46 C52 1.529(7) .
C46 H46A 1.0000 .
C47 C51 1.506(8) .
C47 C53 1.511(8) .
C47 C49 1.522(7) .
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 C56 1.506(7) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C57 1.521(7) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 C58 1.495(7) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C101 C102 1.3900 .
C101 C106 1.3900 .
C101 H10A 0.9500 .
C102 C103 1.3900 .
C102 H10B 0.9500 .
C103 C104 1.3900 .
C103 H10C 0.9500 .
C104 C105 1.3900 .
C104 H10D 0.9500 .
C105 C106 1.3900 .
C105 H10E 0.9500 .
C106 C107 1.468(12) .
C107 H10F 0.9800 .
C107 H10G 0.9800 .
C107 H10H 0.9800 .
C111 C112 1.3900 .
C111 C116 1.3900 .
C111 H11A 0.9500 .
C112 C113 1.3900 .
C112 H11B 0.9500 .
C113 C114 1.3900 .
C113 H11C 0.9500 .
C114 C115 1.3900 .
C114 H11D 0.9500 .
C115 C116 1.3900 .
C115 H11E 0.9500 .
C116 C117 1.467(14) .
C117 H11F 0.9800 .
C117 H11G 0.9800 .
C117 H11H 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_1
_geom_torsion_site_symmetry_4
O3 U1 Se1 Se2 86.37(9) . .
O1 U1 Se1 Se2 -92.87(9) . .
O2 U1 Se1 Se2 177.04(8) . .
O4 U1 Se1 Se2 2.41(8) . .
N1 U1 Se1 Se2 174.0(3) . .
Se3A U1 Se1 Se2 6.5(3) 3_666 .
Se1A U1 Se1 Se2 -50.6(7) . .
U1 Se1 Se2 Se2 97.43(3) . 3_666
O3 U1 Se2 Se1 -102.06(8) . .
O1 U1 Se2 Se1 99.29(8) . .
O2 U1 Se2 Se1 -3.75(10) . .
O4 U1 Se2 Se1 -177.80(7) . .
N1 U1 Se2 Se1 -175.70(19) . .
Se3A U1 Se2 Se1 -10.1(6) 3_666 .
Se1A U1 Se2 Se1 27.3(4) . .
O3 U1 Se2 Se2 161.57(9) . 3_666
O1 U1 Se2 Se2 2.92(9) . 3_666
O2 U1 Se2 Se2 -100.12(11) . 3_666
O4 U1 Se2 Se2 85.83(8) . 3_666
N1 U1 Se2 Se2 87.93(19) . 3_666
Se1 U1 Se2 Se2 -96.37(4) . 3_666
Se3A U1 Se2 Se2 -106.4(6) 3_666 3_666
Se1A U1 Se2 Se2 -69.0(4) . 3_666
O3 U1 Se1A Se3A 32.2(8) . 3_666
O1 U1 Se1A Se3A -139.8(8) . 3_666
O2 U1 Se1A Se3A 128.4(7) . 3_666
O4 U1 Se1A Se3A -52.6(8) . 3_666
N1 U1 Se1A Se3A -163.3(5) . 3_666
Se1 U1 Se1A Se3A 80.5(11) . 3_666
Se2 U1 Se1A Se3A -27.5(5) . 3_666
O3 U1 Se1A Se2A 120.6(6) . 3_666
O1 U1 Se1A Se2A -51.4(6) . 3_666
O2 U1 Se1A Se2A -143.2(6) . 3_666
O4 U1 Se1A Se2A 35.8(7) . 3_666
N1 U1 Se1A Se2A -74.9(10) . 3_666
Se1 U1 Se1A Se2A 168.9(12) . 3_666
Se3A U1 Se1A Se2A 88.4(9) 3_666 3_666
Se2 U1 Se1A Se2A 60.9(5) . 3_666
O3 U1 Se1A Se2A 72.8(4) . .
O1 U1 Se1A Se2A -99.2(4) . .
O2 U1 Se1A Se2A 169.0(4) . .
O4 U1 Se1A Se2A -12.0(5) . .
N1 U1 Se1A Se2A -122.7(8) . .
Se1 U1 Se1A Se2A 121.1(9) . .
Se3A U1 Se1A Se2A 40.6(7) 3_666 .
Se2 U1 Se1A Se2A 13.2(3) . .
Se2A Se1A Se2A Se3A -173.4(17) 3_666 3_666
U1 Se1A Se2A Se3A -72.1(9) . 3_666
Se3A Se1A Se2A Se2A 173.4(17) 3_666 3_666
U1 Se1A Se2A Se2A 101.3(10) . 3_666
Se3A Se1A Se2A Se1A 173.4(17) 3_666 3_666
Se2A Se1A Se2A Se1A -0.002(2) 3_666 3_666
U1 Se1A Se2A Se1A 101.3(10) . 3_666
Se3A Se1A Se2A Se3A 175.7(11) 3_666 .
Se2A Se1A Se2A Se3A 2.3(6) 3_666 .
U1 Se1A Se2A Se3A 103.6(5) . .
Se3A Se2A Se3A Se1A -173.9(15) 3_666 3_666
Se2A Se2A Se3A Se1A -173.9(15) 3_666 3_666
Se1A Se2A Se3A Se1A -176.7(8) . 3_666
Se3A Se2A Se3A Se2A -0.003(3) 3_666 3_666
Se1A Se2A Se3A Se2A 173.9(15) 3_666 3_666
Se1A Se2A Se3A Se2A -2.8(7) . 3_666
Se3A Se2A Se3A U1 106.1(10) 3_666 3_666
Se2A Se2A Se3A U1 106.1(10) 3_666 3_666
Se1A Se2A Se3A U1 -80.0(8) 3_666 3_666
Se1A Se2A Se3A U1 103.3(6) . 3_666
O3 U1 O1 C3 39.4(6) . .
O2 U1 O1 C3 -57.5(5) . .
O4 U1 O1 C3 99.3(5) . .
N1 U1 O1 C3 19.1(5) . .
Se1 U1 O1 C3 -142.1(4) . .
Se3A U1 O1 C3 -170.5(5) 3_666 .
Se1A U1 O1 C3 -155.1(5) . .
Se2 U1 O1 C3 172.5(4) . .
O3 U1 O2 C10 -34.2(4) . .
O1 U1 O2 C10 116.3(4) . .
O4 U1 O2 C10 30.2(5) . .
N1 U1 O2 C10 41.3(4) . .
Se1 U1 O2 C10 -137.7(4) . .
Se3A U1 O2 C10 -133.1(4) 3_666 .
Se1A U1 O2 C10 -152.2(4) . .
Se2 U1 O2 C10 -135.1(3) . .
O1 U1 O3 C17 -47.5(6) . .
O2 U1 O3 C17 49.3(5) . .
O4 U1 O3 C17 -109.4(5) . .
N1 U1 O3 C17 -27.2(4) . .
Se1 U1 O3 C17 134.0(4) . .
Se3A U1 O3 C17 160.9(5) 3_666 .
Se1A U1 O3 C17 148.9(5) . .
Se2 U1 O3 C17 178.2(4) . .
O3 U1 O4 C55 -177.3(3) . .
O1 U1 O4 C55 28.6(3) . .
O2 U1 O4 C55 115.6(4) . .
N1 U1 O4 C55 104.7(3) . .
Se1 U1 O4 C55 -78.0(3) . .
Se3A U1 O4 C55 -79.8(4) 3_666 .
Se1A U1 O4 C55 -61.9(4) . .
Se2 U1 O4 C55 -76.3(3) . .
O3 U1 O4 C58 -25.4(3) . .
O1 U1 O4 C58 -179.5(3) . .
O2 U1 O4 C58 -92.5(4) . .
N1 U1 O4 C58 -103.4(3) . .
Se1 U1 O4 C58 73.9(3) . .
Se3A U1 O4 C58 72.0(3) 3_666 .
Se1A U1 O4 C58 90.0(4) . .
Se2 U1 O4 C58 75.6(3) . .
O3 U1 N1 C15 -22.5(3) . .
O1 U1 N1 C15 147.4(3) . .
O2 U1 N1 C15 -117.6(3) . .
O4 U1 N1 C15 57.9(3) . .
Se1 U1 N1 C15 -114.6(3) . .
Se3A U1 N1 C15 31.2(11) 3_666 .
Se1A U1 N1 C15 171.7(8) . .
Se2 U1 N1 C15 55.9(4) . .
O3 U1 N1 C8 102.8(3) . .
O1 U1 N1 C8 -87.3(3) . .
O2 U1 N1 C8 7.6(3) . .
O4 U1 N1 C8 -176.8(3) . .
Se1 U1 N1 C8 10.7(5) . .
Se3A U1 N1 C8 156.5(9) 3_666 .
Se1A U1 N1 C8 -63.0(9) . .
Se2 U1 N1 C8 -178.8(2) . .
O3 U1 N1 C1 -137.3(3) . .
O1 U1 N1 C1 32.6(3) . .
O2 U1 N1 C1 127.6(3) . .
O4 U1 N1 C1 -56.9(3) . .
Se1 U1 N1 C1 130.6(3) . .
Se3A U1 N1 C1 -83.6(10) 3_666 .
Se1A U1 N1 C1 56.9(9) . .
Se2 U1 N1 C1 -58.9(4) . .
C15 N1 C1 C2 171.8(4) . .
C8 N1 C1 C2 53.7(5) . .
U1 N1 C1 C2 -69.4(4) . .
N1 C1 C2 C7 -126.3(5) . .
N1 C1 C2 C3 55.4(6) . .
U1 O1 C3 C2 -40.4(7) . .
U1 O1 C3 C4 139.0(4) . .
C7 C2 C3 O1 -176.5(4) . .
C1 C2 C3 O1 1.8(7) . .
C7 C2 C3 C4 4.1(8) . .
C1 C2 C3 C4 -177.6(4) . .
O1 C3 C4 C5 174.5(4) . .
C2 C3 C4 C5 -6.1(7) . .
O1 C3 C4 C22 -7.5(7) . .
C2 C3 C4 C22 171.9(4) . .
C3 C4 C5 C6 3.2(7) . .
C22 C4 C5 C6 -174.7(5) . .
C4 C5 C6 C7 1.8(8) . .
C4 C5 C6 C32 179.3(5) . .
C5 C6 C7 C2 -4.1(8) . .
C32 C6 C7 C2 178.5(5) . .
C3 C2 C7 C6 1.2(8) . .
C1 C2 C7 C6 -177.1(5) . .
C15 N1 C8 C9 74.5(5) . .
C1 N1 C8 C9 -171.2(4) . .
U1 N1 C8 C9 -51.0(5) . .
N1 C8 C9 C14 -123.5(5) . .
N1 C8 C9 C10 64.7(6) . .
U1 O2 C10 C9 -43.8(6) . .
U1 O2 C10 C11 136.2(4) . .
C14 C9 C10 O2 171.6(4) . .
C8 C9 C10 O2 -16.5(6) . .
C14 C9 C10 C11 -8.4(6) . .
C8 C9 C10 C11 163.5(4) . .
O2 C10 C11 C12 -171.9(4) . .
C9 C10 C11 C12 8.1(6) . .
O2 C10 C11 C33 11.9(6) . .
C9 C10 C11 C33 -168.1(4) . .
C10 C11 C12 C13 -2.0(7) . .
C33 C11 C12 C13 174.2(4) . .
C11 C12 C13 C14 -3.9(7) . .
C11 C12 C13 C43 175.6(4) . .
C10 C9 C14 C13 2.4(7) . .
C8 C9 C14 C13 -169.5(4) . .
C12 C13 C14 C9 3.7(7) . .
C43 C13 C14 C9 -175.8(4) . .
C8 N1 C15 C16 -64.9(5) . .
C1 N1 C15 C16 178.9(4) . .
U1 N1 C15 C16 61.8(5) . .
N1 C15 C16 C21 124.4(5) . .
N1 C15 C16 C17 -61.0(6) . .
U1 O3 C17 C16 38.3(7) . .
U1 O3 C17 C18 -141.4(4) . .
C21 C16 C17 O3 -175.8(4) . .
C15 C16 C17 O3 9.5(6) . .
C21 C16 C17 C18 3.9(7) . .
C15 C16 C17 C18 -170.7(4) . .
O3 C17 C18 C19 176.5(4) . .
C16 C17 C18 C19 -3.2(7) . .
O3 C17 C18 C44 -3.5(7) . .
C16 C17 C18 C44 176.8(4) . .
C17 C18 C19 C20 -0.1(7) . .
C44 C18 C19 C20 179.9(5) . .
C18 C19 C20 C21 2.7(8) . .
C18 C19 C20 C54 -178.9(5) . .
C19 C20 C21 C16 -2.0(7) . .
C54 C20 C21 C16 179.6(5) . .
C17 C16 C21 C20 -1.1(7) . .
C15 C16 C21 C20 173.6(4) . .
C5 C4 C22 C26 120.5(5) . .
C3 C4 C22 C26 -57.3(6) . .
C5 C4 C22 C30 1.4(6) . .
C3 C4 C22 C30 -176.5(4) . .
C5 C4 C22 C27 -118.4(5) . .
C3 C4 C22 C27 63.8(6) . .
C31 C23 C26 C22 -58.8(5) . .
C28 C23 C26 C22 61.0(5) . .
C4 C22 C26 C23 178.9(4) . .
C30 C22 C26 C23 -59.0(5) . .
C27 C22 C26 C23 56.4(5) . .
C31 C25 C27 C22 58.2(5) . .
C29 C25 C27 C22 -61.0(5) . .
C4 C22 C27 C25 -177.9(4) . .
C26 C22 C27 C25 -56.2(5) . .
C30 C22 C27 C25 59.4(5) . .
C30 C24 C28 C23 59.8(5) . .
C29 C24 C28 C23 -60.7(5) . .
C31 C23 C28 C24 59.8(5) . .
C26 C23 C28 C24 -60.1(5) . .
C28 C24 C29 C25 61.6(5) . .
C30 C24 C29 C25 -59.0(5) . .
C27 C25 C29 C24 59.5(5) . .
C31 C25 C29 C24 -60.3(5) . .
C28 C24 C30 C22 -60.5(5) . .
C29 C24 C30 C22 59.8(5) . .
C4 C22 C30 C24 179.2(4) . .
C26 C22 C30 C24 58.3(5) . .
C27 C22 C30 C24 -58.5(5) . .
C26 C23 C31 C25 59.8(5) . .
C28 C23 C31 C25 -59.7(5) . .
C27 C25 C31 C23 -59.6(5) . .
C29 C25 C31 C23 59.7(5) . .
C12 C11 C33 C38 114.0(5) . .
C10 C11 C33 C38 -70.0(5) . .
C12 C11 C33 C41 -124.4(4) . .
C10 C11 C33 C41 51.6(5) . .
C12 C11 C33 C37 -5.0(6) . .
C10 C11 C33 C37 171.1(4) . .
C42 C34 C37 C33 -61.1(5) . .
C39 C34 C37 C33 59.1(5) . .
C11 C33 C37 C34 -177.7(4) . .
C38 C33 C37 C34 59.6(5) . .
C41 C33 C37 C34 -56.7(5) . .
C42 C36 C38 C33 62.0(5) . .
C40 C36 C38 C33 -58.5(6) . .
C11 C33 C38 C36 178.2(4) . .
C41 C33 C38 C36 55.8(5) . .
C37 C33 C38 C36 -59.6(5) . .
C41 C35 C39 C34 59.4(5) . .
C40 C35 C39 C34 -60.3(5) . .
C42 C34 C39 C35 61.1(5) . .
C37 C34 C39 C35 -59.1(5) . .
C41 C35 C40 C36 -60.8(5) . .
C39 C35 C40 C36 59.6(5) . .
C42 C36 C40 C35 -59.8(5) . .
C38 C36 C40 C35 60.6(5) . .
C40 C35 C41 C33 60.1(5) . .
C39 C35 C41 C33 -60.0(5) . .
C11 C33 C41 C35 179.1(4) . .
C38 C33 C41 C35 -57.2(5) . .
C37 C33 C41 C35 57.2(5) . .
C37 C34 C42 C36 59.8(6) . .
C39 C34 C42 C36 -61.0(5) . .
C40 C36 C42 C34 60.4(5) . .
C38 C36 C42 C34 -60.4(6) . .
C19 C18 C44 C48 -117.5(5) . .
C17 C18 C44 C48 62.5(6) . .
C19 C18 C44 C49 1.9(6) . .
C17 C18 C44 C49 -178.1(4) . .
C19 C18 C44 C52 121.3(5) . .
C17 C18 C44 C52 -58.7(6) . .
C53 C45 C48 C44 -60.9(5) . .
C50 C45 C48 C44 58.8(5) . .
C18 C44 C48 C45 -178.3(4) . .
C49 C44 C48 C45 58.6(5) . .
C52 C44 C48 C45 -56.9(5) . .
C51 C47 C49 C44 -60.8(6) . .
C53 C47 C49 C44 60.1(6) . .
C18 C44 C49 C47 -179.6(4) . .
C48 C44 C49 C47 -58.0(6) . .
C52 C44 C49 C47 59.2(6) . .
C51 C46 C50 C45 -59.3(5) . .
C52 C46 C50 C45 61.1(5) . .
C53 C45 C50 C46 59.7(5) . .
C48 C45 C50 C46 -60.5(5) . .
C53 C47 C51 C46 -62.6(6) . .
C49 C47 C51 C46 59.2(6) . .
C50 C46 C51 C47 60.6(6) . .
C52 C46 C51 C47 -59.4(6) . .
C51 C46 C52 C44 60.2(6) . .
C50 C46 C52 C44 -59.2(6) . .
C18 C44 C52 C46 178.3(4) . .
C48 C44 C52 C46 56.7(5) . .
C49 C44 C52 C46 -58.7(5) . .
C51 C47 C53 C45 62.3(6) . .
C49 C47 C53 C45 -59.1(6) . .
C48 C45 C53 C47 59.2(6) . .
C50 C45 C53 C47 -60.5(6) . .
C58 O4 C55 C56 -3.2(5) . .
U1 O4 C55 C56 151.9(3) . .
O4 C55 C56 C57 26.9(5) . .
C55 C56 C57 C58 -39.4(5) . .
C55 O4 C58 C57 -22.4(5) . .
U1 O4 C58 C57 -178.2(3) . .
C56 C57 C58 O4 38.2(5) . .
C106 C101 C102 C103 0.0 . .
C101 C102 C103 C104 0.0 . .
C102 C103 C104 C105 0.0 . .
C103 C104 C105 C106 0.0 . .
C104 C105 C106 C101 0.0 . .
C104 C105 C106 C107 177.9(8) . .
C102 C101 C106 C105 0.0 . .
C102 C101 C106 C107 -178.0(8) . .
C116 C111 C112 C113 0.0 . .
C111 C112 C113 C114 0.0 . .
C112 C113 C114 C115 0.0 . .
C113 C114 C115 C116 0.0 . .
C114 C115 C116 C111 0.0 . .
C114 C115 C116 C117 178.1(10) . .
C112 C111 C116 C115 0.0 . .
C112 C111 C116 C117 -178.1(10) . .
