#------------------------------------------------------------------------------
#$Date: 2016-01-21 05:35:18 +0200 (Thu, 21 Jan 2016) $
#$Revision: 174641 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/85/7118509.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_7118509
loop_
_publ_author_name
'An, Shu-Wen'
'Mei, Lei'
'Hu, Kong-Qiu'
'Xia, Chuan-Qin'
'Chai, Zhi-Fang'
'Shi, Wei-Qun'
_publ_section_title
;
 The templated synthesis of a unique type of tetra-nuclear uranyl-mediated
 two-fold interpenetrating uranyl-organic framework.
;
_journal_issue                   8
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1641
_journal_page_last               1644
_journal_paper_doi               10.1039/c5cc09314g
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C110 H78 N4 O56 S6 U8'
_chemical_formula_weight         4448.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-14 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.75(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.831(5)
_cell_length_b                   20.716(4)
_cell_length_c                   29.555(6)
_cell_measurement_temperature    293(2)
_cell_volume                     14590(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  marccd
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            19388
_diffrn_reflns_theta_full        22.73
_diffrn_reflns_theta_max         22.73
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    9.015
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             8184
_exptl_crystal_preparation       Luminescent
_refine_diff_density_max         6.569
_refine_diff_density_min         -3.139
_refine_diff_density_rms         0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1475
_refine_ls_number_reflns         19388
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0814
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1673P)²+222.6319P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2333
_refine_ls_wR_factor_ref         0.2416
_reflns_number_gt                16401
_reflns_number_total             19388
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc09314g2.cif
_cod_data_source_block           compound-1
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7118509
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
U1 U 0.44851(2) 0.23622(3) 0.376728(18) 0.03699(19) Uani 1 1 d .
U2 U 0.54001(2) 0.29877(3) 0.605226(18) 0.0394(2) Uani 1 1 d .
U3 U 0.42208(2) 0.25365(3) 0.505290(19) 0.0400(2) Uani 1 1 d .
U4 U 0.56810(2) 0.27947(3) 0.476216(19) 0.0411(2) Uani 1 1 d .
U5 U 0.94502(2) 0.20907(3) 0.381046(19) 0.0462(2) Uani 1 1 d .
U6 U 0.91965(2) 0.22913(4) 0.50988(2) 0.0515(2) Uani 1 1 d .
U7 U 1.04095(2) 0.26545(3) 0.60881(2) 0.0464(2) Uani 1 1 d .
U8 U 1.06529(2) 0.25419(4) 0.47960(2) 0.0537(2) Uani 1 1 d .
O6 O 0.5860(4) 0.1979(6) 0.4883(3) 0.049(3) Uani 1 1 d .
O8 O 0.5101(4) 0.3760(5) 0.6051(3) 0.045(2) Uani 1 1 d .
O5 O 0.4364(4) 0.1701(5) 0.5197(3) 0.044(2) Uani 1 1 d .
O11 O 0.3877(4) 0.2689(6) 0.5805(3) 0.049(3) Uani 1 1 d .
O2 O 1.1123(4) 0.2938(5) 0.5544(3) 0.047(3) Uani 1 1 d .
O7 O 0.4004(4) 0.3318(5) 0.4937(3) 0.051(3) Uani 1 1 d .
O1 O 0.9814(4) 0.2255(6) 0.4504(3) 0.057(3) Uani 1 1 d .
O4 O 0.4828(4) 0.2556(5) 0.4457(3) 0.043(2) Uani 1 1 d .
O10 O 0.4804(4) 0.1595(5) 0.3783(3) 0.048(3) Uani 1 1 d .
O9 O 0.6701(4) 0.3047(6) 0.4937(3) 0.047(3) Uani 1 1 d .
O3 O 0.3776(4) 0.2036(5) 0.4314(3) 0.045(3) Uani 1 1 d .
O14 O 0.3226(4) 0.2181(6) 0.4892(3) 0.049(3) Uani 1 1 d .
O20 O 0.5343(5) 0.2825(6) 0.3510(3) 0.054(3) Uani 1 1 d .
O17 O 0.5402(4) 0.3046(6) 0.6906(3) 0.053(3) Uani 1 1 d .
O19 O 0.4470(4) 0.2274(5) 0.2921(3) 0.048(3) Uani 1 1 d .
O15 O 0.4549(4) 0.2504(6) 0.6319(4) 0.052(3) Uani 1 1 d .
O16 O 0.5058(4) 0.2811(5) 0.5354(3) 0.045(3) Uani 1 1 d .
O12 O 1.0310(5) 0.2536(6) 0.3538(4) 0.054(3) Uani 1 1 d .
O13 O 0.9426(4) 0.2024(5) 0.2967(3) 0.049(3) Uani 1 1 d .
O25 O 1.0443(4) 0.2669(5) 0.6927(4) 0.050(3) Uani 1 1 d .
O29 O 1.0177(4) 0.3466(5) 0.6104(3) 0.046(3) Uani 1 1 d .
O31 O 0.6137(4) 0.3233(5) 0.5508(3) 0.046(3) Uani 1 1 d .
O23 O 0.8178(4) 0.1996(6) 0.4930(4) 0.059(3) Uani 1 1 d .
O21 O 0.8699(4) 0.1636(6) 0.3325(3) 0.057(3) Uani 1 1 d .
O30 O 0.9001(5) 0.3114(5) 0.4953(4) 0.056(3) Uani 1 1 d .
O26 O 1.0835(5) 0.1748(6) 0.4905(4) 0.060(3) Uani 1 1 d .
O22 O 0.8748(4) 0.1810(6) 0.4373(3) 0.052(3) Uani 1 1 d .
O28 O 1.0038(4) 0.2551(6) 0.5394(3) 0.057(3) Uani 1 1 d .
O24 O 1.1204(4) 0.3015(6) 0.6582(4) 0.056(3) Uani 1 1 d .
O27 O 1.0527(4) 0.3374(6) 0.4661(3) 0.055(3) Uani 1 1 d .
O40 O 0.9735(4) 0.1311(5) 0.3809(3) 0.051(3) Uani 1 1 d .
O39 O 0.5596(4) 0.3605(5) 0.4638(4) 0.050(3) Uani 1 1 d .
O33 O 1.1670(4) 0.2879(6) 0.4946(3) 0.058(3) Uani 1 1 d .
O38 O 0.4145(5) 0.3100(6) 0.3726(4) 0.061(3) Uani 1 1 d .
O35 O 0.9507(6) 0.2291(6) 0.6347(4) 0.064(3) Uani 1 1 d .
O34 O 0.8843(5) 0.2492(8) 0.5844(4) 0.073(4) Uani 1 1 d .
O41 O 0.9308(4) 0.1488(6) 0.5258(4) 0.055(3) Uani 1 1 d .
O37 O 0.5712(5) 0.2215(6) 0.6086(4) 0.069(4) Uani 1 1 d .
O36 O 0.3748(4) 0.1858(7) 0.3293(3) 0.067(4) Uani 1 1 d .
O44 O 0.6132(4) 0.3460(8) 0.6550(3) 0.074(4) Uani 1 1 d .
C2 C 0.7099(6) 0.3572(7) 0.5588(4) 0.037(3) Uani 1 1 d .
C1 C 0.6630(5) 0.3243(7) 0.5339(5) 0.037(3) Uani 1 1 d .
S1 S 0.64081(14) 0.03481(18) 0.35748(12) 0.0389(8) Uani 1 1 d .
S2 S 0.83017(14) 0.02424(17) 0.12658(12) 0.0368(8) Uani 1 1 d .
S3 S 0.65177(15) 0.47282(19) 0.86539(14) 0.0465(9) Uani 1 1 d .
O43 O 1.0661(5) 0.1849(6) 0.6089(4) 0.068(3) Uani 1 1 d .
C21 C 0.4040(6) 0.2487(7) 0.6182(5) 0.036(3) Uani 1 1 d .
O42 O 0.9148(5) 0.2863(6) 0.3782(4) 0.060(3) Uani 1 1 d .
C23 C 0.7800(5) 0.1434(7) 0.4302(5) 0.038(3) Uani 1 1 d .
S6 S 0.7592(3) 0.0998(4) 0.7658(3) 0.133(3) Uani 1 1 d .
O48 O 0.6630(4) -0.0268(5) 0.3431(3) 0.044(2) Uani 1 1 d .
O47 O 0.5917(4) 0.0369(5) 0.3849(3) 0.046(2) Uani 1 1 d .
O46 O 0.8785(4) 0.0210(5) 0.0977(3) 0.043(2) Uani 1 1 d .
O50 O 0.6038(4) 0.4712(6) 0.8959(4) 0.060(3) Uani 1 1 d .
O45 O 0.8023(4) -0.0339(5) 0.1404(4) 0.049(3) Uani 1 1 d .
C9 C 0.7021(5) 0.1532(7) 0.0593(5) 0.040(3) Uani 1 1 d .
O49 O 0.6777(5) 0.5340(5) 0.8529(4) 0.064(3) Uani 1 1 d .
C13 C 0.5812(5) 0.1246(7) 0.3097(5) 0.038(3) Uani 1 1 d .
H13 H 0.5586 0.1267 0.3351 0.045 Uiso 1 1 calc R
C20 C 0.6861(6) 0.1112(7) 0.0922(5) 0.043(4) Uani 1 1 d .
H20 H 0.6486 0.1092 0.1004 0.052 Uiso 1 1 calc R
C1A C 0.6049(6) 0.1607(8) 0.2345(5) 0.045(4) Uani 1 1 d .
C1B C 0.9116(6) 0.1406(7) 0.2143(5) 0.039(3) Uani 1 1 d .
H1B H 0.9436 0.1663 0.2147 0.047 Uiso 1 1 calc R
C24 C 0.6270(6) 0.0845(7) 0.3085(5) 0.038(3) Uani 1 1 d .
C25 C 0.7972(6) 0.1182(7) 0.0659(5) 0.038(3) Uani 1 1 d .
H25 H 0.8345 0.1198 0.0572 0.046 Uiso 1 1 calc R
C39 C 0.8792(6) 0.1360(7) 0.2532(5) 0.040(3) Uani 1 1 d .
C27 C 0.7407(5) 0.4378(7) 0.6129(4) 0.034(3) Uani 1 1 d .
H27 H 0.7334 0.4682 0.6352 0.040 Uiso 1 1 calc R
C30 C 0.6812(5) 0.1263(7) 0.4166(5) 0.041(3) Uani 1 1 d .
H30 H 0.6439 0.1367 0.4221 0.049 Uiso 1 1 calc R
C31 C 0.7244(6) 0.1594(7) 0.4392(5) 0.043(4) Uani 1 1 d .
H31 H 0.7162 0.1917 0.4599 0.051 Uiso 1 1 calc R
C32 C 0.7925(5) 0.0950(7) 0.3990(4) 0.039(3) Uani 1 1 d .
H32 H 0.8298 0.0851 0.3931 0.047 Uiso 1 1 calc R
C29 C 0.7805(5) 0.0760(6) 0.0998(4) 0.030(3) Uani 1 1 d .
C34 C 0.5700(6) 0.1623(7) 0.2713(5) 0.040(3) Uani 1 1 d .
H34 H 0.5385 0.1888 0.2706 0.048 Uiso 1 1 calc R
C38 C 0.8973(5) 0.1079(7) 0.1754(5) 0.037(3) Uani 1 1 d .
H38 H 0.9180 0.1123 0.1491 0.044 Uiso 1 1 calc R
C37 C 0.8495(5) 0.0673(7) 0.1770(5) 0.039(3) Uani 1 1 d .
C26 C 0.6973(6) 0.4033(7) 0.5921(4) 0.039(3) Uani 1 1 d .
H26 H 0.6602 0.4107 0.6003 0.047 Uiso 1 1 calc R
C33 C 0.3299(6) 0.1947(9) 0.4510(5) 0.051(4) Uani 1 1 d .
C35 C 0.8073(5) 0.3818(7) 0.5673(5) 0.035(3) Uani 1 1 d .
H35 H 0.8446 0.3752 0.5595 0.042 Uiso 1 1 calc R
C40 C 0.5859(5) 0.3920(8) 0.8141(5) 0.042(4) Uani 1 1 d .
H40 H 0.5661 0.3852 0.8405 0.051 Uiso 1 1 calc R
C28 C 0.7575(6) 0.1579(8) 0.0454(5) 0.044(4) Uani 1 1 d .
H28 H 0.7677 0.1868 0.0229 0.053 Uiso 1 1 calc R
C46 C 0.6256(7) 0.3011(8) 0.3277(5) 0.050(4) Uani 1 1 d .
C47 C 0.4037(6) 0.1892(8) 0.2929(5) 0.047(4) Uani 1 1 d .
C45 C 0.8330(6) 0.0953(8) 0.2540(5) 0.044(4) Uani 1 1 d .
H45 H 0.8121 0.0912 0.2802 0.052 Uiso 1 1 calc R
C41 C 0.6942(5) 0.0778(6) 0.3859(4) 0.034(3) Uani 1 1 d .
C54 C 0.8983(6) 0.1705(8) 0.2969(5) 0.048(4) Uani 1 1 d .
C42 C 0.7510(5) 0.0619(7) 0.3769(4) 0.036(3) Uani 1 1 d .
H42 H 0.7597 0.0296 0.3563 0.043 Uiso 1 1 calc R
C44 C 0.7243(5) 0.0719(7) 0.1133(4) 0.037(3) Uani 1 1 d .
H44 H 0.7134 0.0433 0.1359 0.044 Uiso 1 1 calc R
C43 C 0.6517(6) 0.1220(8) 0.2347(5) 0.045(4) Uani 1 1 d .
H43 H 0.6757 0.1223 0.2101 0.054 Uiso 1 1 calc R
C61 C 0.6632(6) 0.0821(9) 0.2720(5) 0.052(4) Uani 1 1 d .
H61 H 0.6942 0.0548 0.2724 0.062 Uiso 1 1 calc R
C64 C 0.7654(5) 0.3475(7) 0.5462(5) 0.038(3) Uani 1 1 d .
H64 H 0.7739 0.3178 0.5237 0.046 Uiso 1 1 calc R
C59 C 0.6010(6) 0.3707(9) 0.7356(5) 0.052(4) Uani 1 1 d .
C56 C 0.5702(6) 0.3619(8) 0.7748(5) 0.046(4) Uani 1 1 d .
H56 H 0.5388 0.3353 0.7743 0.056 Uiso 1 1 calc R
C55 C 0.8183(6) 0.0609(8) 0.2156(5) 0.046(4) Uani 1 1 d .
H55 H 0.7874 0.0335 0.2159 0.055 Uiso 1 1 calc R
C58 C 0.6317(6) 0.4326(7) 0.8138(5) 0.044(4) Uani 1 1 d .
C60 C 0.5841(6) 0.3369(10) 0.6915(5) 0.055(5) Uani 1 1 d .
C57 C 0.6629(7) 0.4419(9) 0.7746(5) 0.058(5) Uani 1 1 d .
H57 H 0.6936 0.4695 0.7751 0.070 Uiso 1 1 calc R
C65 C 0.7940(5) 0.4254(7) 0.5995(5) 0.039(3) Uani 1 1 d .
C76 C 0.6108(8) 0.3196(10) 0.2854(6) 0.071(5) Uani 1 1 d .
H76 H 0.5734 0.3150 0.2766 0.085 Uiso 1 1 calc R
C66 C 0.6484(6) 0.4106(9) 0.7359(5) 0.058(5) Uani 1 1 d .
H66 H 0.6696 0.4156 0.7100 0.069 Uiso 1 1 calc R
C75 C 0.6827(8) 0.3099(9) 0.3404(7) 0.068(5) Uani 1 1 d .
H75 H 0.6957 0.2984 0.3691 0.081 Uiso 1 1 calc R
S4 S 0.84920(15) 0.47093(19) 0.62711(13) 0.0444(9) Uani 1 1 d .
S5 S 0.7466(3) 0.4035(3) 0.2338(3) 0.100(2) Uani 1 1 d .
O51 O 0.8975(4) 0.4703(5) 0.5983(4) 0.055(3) Uani 1 1 d .
O52 O 0.8261(5) 0.5317(5) 0.6425(4) 0.058(3) Uani 1 1 d .
C80 C 0.8259(7) 0.1791(9) 0.4555(5) 0.053(4) Uani 1 1 d .
C82 C 1.1591(6) 0.3058(8) 0.5351(5) 0.048(4) Uani 1 1 d .
C81 C 1.0899(6) 0.3000(8) 0.6934(5) 0.049(4) Uani 1 1 d .
C79 C 0.9007(8) 0.2325(8) 0.6217(7) 0.057(5) Uani 1 1 d .
O53 O 0.6024(4) 0.2613(6) 0.4000(4) 0.049(3) Uani 1 1 d .
C89 C 0.5864(6) 0.2791(8) 0.3633(6) 0.047(4) Uani 1 1 d .
C92 C 0.7035(10) 0.3591(9) 0.2684(8) 0.076(7) Uani 1 1 d .
C91 C 0.6485(10) 0.3455(9) 0.2537(8) 0.085(7) Uani 1 1 d .
H91 H 0.6372 0.3532 0.2239 0.102 Uiso 1 1 calc R
C90 C 0.7189(8) 0.3366(10) 0.3082(10) 0.094(9) Uani 1 1 d .
H90 H 0.7569 0.3384 0.3157 0.113 Uiso 1 1 calc R
C166 C 0.8599(6) 0.2079(6) 0.6580(5) 0.067(5) Uani 1 1 d GU
C167 C 0.8044(6) 0.1912(8) 0.6489(4) 0.117(9) Uani 1 1 d GU
H167 H 0.7888 0.1990 0.6205 0.140 Uiso 1 1 calc R
C168 C 0.7723(5) 0.1627(8) 0.6824(6) 0.092(7) Uani 1 1 d GU
H168 H 0.7352 0.1515 0.6764 0.111 Uiso 1 1 calc R
C169 C 0.7958(6) 0.1510(7) 0.7250(5) 0.088(6) Uani 1 1 d GU
C170 C 0.8513(7) 0.1678(8) 0.7340(4) 0.129(10) Uani 1 1 d GU
H170 H 0.8669 0.1600 0.7625 0.154 Uiso 1 1 calc R
C171 C 0.8833(5) 0.1963(8) 0.7005(5) 0.095(7) Uani 1 1 d GU
H171 H 0.9205 0.2075 0.7066 0.115 Uiso 1 1 calc R
O54 O 0.7833(8) 0.4414(7) 0.2636(7) 0.135(9) Uani 1 1 d .
O55 O 0.7098(8) 0.4334(9) 0.1982(7) 0.136(7) Uani 1 1 d U
O58 O 1.0971(5) 0.2384(8) 0.4042(4) 0.073(4) Uani 1 1 d .
C125 C 1.0818(7) 0.2572(9) 0.3672(6) 0.055(5) Uani 1 1 d .
O57 O 0.8004(10) 0.0745(13) 0.8040(9) 0.201(14) Uani 1 1 d .
C132 C 0.7878(9) 0.3492(9) 0.2031(9) 0.080(7) Uani 1 1 d .
C134 C 0.7720(8) 0.3278(10) 0.1589(8) 0.079(6) Uani 1 1 d .
H134 H 0.7367 0.3376 0.1471 0.095 Uiso 1 1 calc R
C133 C 0.8419(9) 0.3345(9) 0.2187(6) 0.072(6) Uani 1 1 d .
H133 H 0.8531 0.3483 0.2474 0.087 Uiso 1 1 calc R
C135 C 0.6893(5) 0.3765(7) 0.9221(5) 0.040(3) Uani 1 1 d .
H135 H 0.6519 0.3714 0.9300 0.049 Uiso 1 1 calc R
C140 C 0.9110(5) 0.3828(7) 0.6750(4) 0.037(3) Uani 1 1 d .
H140 H 0.9323 0.3782 0.6490 0.045 Uiso 1 1 calc R
C136 C 0.7043(5) 0.4228(8) 0.8900(5) 0.043(4) Uani 1 1 d .
C137 C 0.7597(6) 0.4297(8) 0.8760(5) 0.046(4) Uani 1 1 d .
H137 H 0.7691 0.4604 0.8545 0.055 Uiso 1 1 calc R
C139 C 0.8653(5) 0.4250(8) 0.6765(5) 0.042(4) Uani 1 1 d .
C138 C 0.8320(6) 0.4300(9) 0.7158(5) 0.052(4) Uani 1 1 d .
H138 H 0.8031 0.4601 0.7170 0.063 Uiso 1 1 calc R
C144 C 0.9230(6) 0.3483(7) 0.7139(5) 0.041(3) Uani 1 1 d .
H144 H 0.9551 0.3227 0.7144 0.049 Uiso 1 1 calc R
C146 C 0.7303(6) 0.3384(8) 0.9423(5) 0.047(4) Uani 1 1 d .
H146 H 0.7212 0.3097 0.9652 0.057 Uiso 1 1 calc R
C145 C 0.8001(6) 0.3900(8) 0.8950(5) 0.050(4) Uani 1 1 d .
H145 H 0.8373 0.3940 0.8863 0.060 Uiso 1 1 calc R
C143 C 0.8426(6) 0.3905(9) 0.7517(5) 0.051(4) Uani 1 1 d .
H143 H 0.8186 0.3902 0.7763 0.062 Uiso 1 1 calc R
C142 C 0.8789(7) 0.3002(8) 0.1930(6) 0.058(4) Uani 1 1 d .
H142 H 0.9142 0.2894 0.2044 0.070 Uiso 1 1 calc R
C141 C 0.8094(7) 0.2925(9) 0.1337(6) 0.064(5) Uani 1 1 d .
H141 H 0.7982 0.2759 0.1058 0.076 Uiso 1 1 calc R
C147 C 0.7853(5) 0.3437(8) 0.9276(5) 0.048(4) Uani 1 1 d .
C148 C 0.8907(6) 0.3494(8) 0.7515(5) 0.048(4) Uani 1 1 d .
C149 C 0.8628(7) 0.2816(7) 0.1493(5) 0.049(4) Uani 1 1 d .
C152 C 0.7217(5) 0.1796(8) 0.8334(5) 0.114(9) Uani 1 1 d GU
H152 H 0.7575 0.1759 0.8461 0.136 Uiso 1 1 calc R
C153 C 0.7099(6) 0.1525(7) 0.7913(5) 0.088(6) Uani 1 1 d GU
C154 C 0.6564(7) 0.1581(8) 0.7724(4) 0.114(9) Uani 1 1 d GU
H154 H 0.6486 0.1400 0.7442 0.137 Uiso 1 1 calc R
C157 C 0.6147(5) 0.1907(8) 0.7956(5) 0.128(10) Uani 1 1 d GU
H157 H 0.5789 0.1944 0.7829 0.154 Uiso 1 1 calc R
C158 C 0.6265(5) 0.2177(7) 0.8377(5) 0.071(5) Uani 1 1 d GU
C159 C 0.6799(6) 0.2122(7) 0.8566(4) 0.089(6) Uani 1 1 d GU
H159 H 0.6878 0.2303 0.8848 0.106 Uiso 1 1 calc R
N1 N 0.3353(6) 0.4855(8) 0.4815(5) 0.129(9) Uani 1 1 d G
H1 H 0.3071 0.4894 0.4990 0.155 Uiso 1 1 calc R
C172 C 0.3311(5) 0.4472(7) 0.4429(6) 0.130(12) Uani 1 1 d G
H172 H 0.2977 0.4259 0.4361 0.155 Uiso 1 1 calc R
C173 C 0.3768(7) 0.4409(7) 0.4145(5) 0.098(7) Uani 1 1 d G
H173 H 0.3740 0.4153 0.3888 0.117 Uiso 1 1 calc R
C174 C 0.4268(6) 0.4727(8) 0.4247(5) 0.087(6) Uani 1 1 d G
C175 C 0.4310(6) 0.5110(8) 0.4632(6) 0.110(8) Uani 1 1 d G
H175 H 0.4644 0.5323 0.4700 0.132 Uiso 1 1 calc R
C176 C 0.3853(8) 0.5174(8) 0.4916(5) 0.187(19) Uani 1 1 d G
H176 H 0.3881 0.5430 0.5174 0.225 Uiso 1 1 calc R
C177 C 0.4759(10) 0.4621(11) 0.3952(7) 0.089(7) Uani 1 1 d .
H17A H 0.4909 0.4194 0.4014 0.106 Uiso 1 1 calc R
H17B H 0.5047 0.4932 0.4032 0.106 Uiso 1 1 calc R
C178 C 0.4631(9) 0.4676(11) 0.3436(8) 0.092(7) Uani 1 1 d .
H17C H 0.4354 0.4358 0.3344 0.111 Uiso 1 1 calc R
H17D H 0.4488 0.5102 0.3363 0.111 Uiso 1 1 calc R
C179 C 0.5140(9) 0.4567(13) 0.3216(9) 0.104(8) Uani 1 1 d .
H17E H 0.5294 0.4156 0.3316 0.125 Uiso 1 1 calc R
H17F H 0.5405 0.4902 0.3301 0.125 Uiso 1 1 calc R
C207 C 0.936(3) 0.466(4) 0.378(3) 0.39(5) Uiso 1 1 d .
H20A H 0.9113 0.4413 0.3592 0.462 Uiso 1 1 calc R
H20B H 0.9316 0.5123 0.3731 0.462 Uiso 1 1 calc R
C196 C 1.0452(8) 0.4603(14) 0.2512(12) 0.201(18) Uiso 1 1 d G
H196 H 1.0818 0.4612 0.2406 0.241 Uiso 1 1 calc R
N4 N 1.0004(12) 0.4563(13) 0.2207(7) 0.193(13) Uiso 1 1 d G
C198 C 0.9457(9) 0.4549(11) 0.2365(9) 0.131(10) Uiso 1 1 d G
H198 H 0.9157 0.4522 0.2161 0.157 Uiso 1 1 calc R
C199 C 0.9358(10) 0.4575(12) 0.2827(10) 0.203(18) Uiso 1 1 d G
H199 H 0.8992 0.4566 0.2933 0.244 Uiso 1 1 calc R
C200 C 0.9807(16) 0.4616(15) 0.3132(7) 0.32(3) Uiso 1 1 d G
C201 C 1.0353(12) 0.4629(15) 0.2974(11) 0.26(2) Uiso 1 1 d G
H201 H 1.0653 0.4656 0.3177 0.309 Uiso 1 1 calc R
C191 C 0.8745(9) 0.4580(15) 0.4564(10) 0.217(19) Uiso 1 1 d G
C192 C 0.8310(14) 0.4217(12) 0.4378(9) 0.23(2) Uiso 1 1 d G
H192 H 0.8386 0.3894 0.4169 0.273 Uiso 1 1 calc R
C193 C 0.7760(11) 0.4334(12) 0.4506(8) 0.32(3) Uiso 1 1 d G
H193 H 0.7468 0.4091 0.4382 0.390 Uiso 1 1 calc R
N3 N 0.7646(7) 0.4816(11) 0.4819(8) 0.131(8) Uiso 1 1 d G
C195 C 0.8081(11) 0.5180(9) 0.5004(6) 0.162(13) Uiso 1 1 d G
H195 H 0.8005 0.5502 0.5214 0.194 Uiso 1 1 calc R
C194 C 0.8631(9) 0.5062(13) 0.4877(9) 0.154(12) Uiso 1 1 d G
H194 H 0.8923 0.5305 0.5001 0.184 Uiso 1 1 calc R
C202 C 0.9358(13) 0.4425(17) 0.4402(11) 0.147(12) Uiso 1 1 d .
H20C H 0.9441 0.3969 0.4437 0.177 Uiso 1 1 calc R
H20D H 0.9633 0.4672 0.4574 0.177 Uiso 1 1 calc R
N2 N 0.4985(11) 0.4480(13) 0.1718(6) 0.148(9) Uiso 1 1 d GU
H2 H 0.4961 0.4456 0.1427 0.177 Uiso 1 1 calc R
C208 C 0.4626(10) 0.4117(13) 0.1984(10) 0.32(2) Uiso 1 1 d GU
H208 H 0.4360 0.3848 0.1848 0.379 Uiso 1 1 calc R
C209 C 0.4665(11) 0.4156(14) 0.2453(9) 0.33(2) Uiso 1 1 d GU
H209 H 0.4425 0.3913 0.2631 0.394 Uiso 1 1 calc R
C210 C 0.5062(11) 0.4557(13) 0.2655(6) 0.117(9) Uiso 1 1 d GU
C211 C 0.5421(10) 0.4920(12) 0.2389(9) 0.203(15) Uiso 1 1 d GU
H211 H 0.5686 0.5189 0.2525 0.244 Uiso 1 1 calc R
C212 C 0.5382(10) 0.4882(12) 0.1920(9) 0.230(18) Uiso 1 1 d GU
H212 H 0.5622 0.5125 0.1742 0.276 Uiso 1 1 calc R
O59 O 0.7288(6) 0.0547(8) 0.7372(5) 0.085(4) Uiso 1 1 d .
C213 C 0.980(3) 0.450(4) 0.378(3) 0.41(6) Uiso 1 1 d .
H21A H 0.9850 0.4060 0.3872 0.487 Uiso 1 1 calc R
H21B H 1.0055 0.4788 0.3937 0.487 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
U U -9.6767 9.6646 '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'
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
O38 U1 O10 176.5(5) . .
O38 U1 O4 94.1(5) . .
O10 U1 O4 89.2(4) . .
O38 U1 O20 91.4(5) . .
O10 U1 O20 90.0(4) . .
O4 U1 O20 85.0(3) . .
O38 U1 O3 87.9(5) . .
O10 U1 O3 92.0(4) . .
O4 U1 O3 72.1(3) . .
O20 U1 O3 157.0(3) . .
O38 U1 O36 90.3(5) . .
O10 U1 O36 86.3(5) . .
O4 U1 O36 148.1(3) . .
O20 U1 O36 126.5(3) . .
O3 U1 O36 76.5(3) . .
O38 U1 O19 89.6(4) . .
O10 U1 O19 87.8(4) . .
O4 U1 O19 158.2(3) . .
O20 U1 O19 73.4(3) . .
O3 U1 O19 129.6(3) . .
O36 U1 O19 53.2(3) . .
O38 U1 C47 94.0(5) . .
O10 U1 C47 82.6(5) . .
O4 U1 C47 170.3(4) . .
O20 U1 C47 99.9(4) . .
O3 U1 C47 103.0(4) . .
O36 U1 C47 26.7(4) . .
O19 U1 C47 27.1(4) . .
O38 U1 U3 84.6(4) . .
O10 U1 U3 97.7(3) . .
O4 U1 U3 31.4(2) . .
O20 U1 U3 115.1(3) . .
O3 U1 U3 41.9(2) . .
O36 U1 U3 118.3(2) . .
O19 U1 U3 169.7(2) . .
C47 U1 U3 144.9(3) . .
O8 U2 O37 176.8(6) . .
O8 U2 O16 90.2(4) . .
O37 U2 O16 92.9(5) . .
O8 U2 O15 92.1(4) . .
O37 U2 O15 87.7(5) . .
O16 U2 O15 86.3(4) . .
O8 U2 O31 96.0(4) . .
O37 U2 O31 85.4(4) . .
O16 U2 O31 71.6(3) . .
O15 U2 O31 156.4(4) . .
O8 U2 O44 85.6(5) . .
O37 U2 O44 91.9(6) . .
O16 U2 O44 149.3(3) . .
O15 U2 O44 124.2(3) . .
O31 U2 O44 78.6(3) . .
O8 U2 O17 87.3(4) . .
O37 U2 O17 89.6(5) . .
O16 U2 O17 157.6(3) . .
O15 U2 O17 71.5(3) . .
O31 U2 O17 130.8(3) . .
O44 U2 O17 52.6(3) . .
O8 U2 C60 83.9(5) . .
O37 U2 C60 92.9(6) . .
O16 U2 C60 173.3(5) . .
O15 U2 C60 97.2(4) . .
O31 U2 C60 105.7(4) . .
O44 U2 C60 27.1(4) . .
O17 U2 C60 25.7(4) . .
O8 U2 U4 99.6(3) . .
O37 U2 U4 83.3(4) . .
O16 U2 U4 31.5(2) . .
O15 U2 U4 115.7(3) . .
O31 U2 U4 41.0(2) . .
O44 U2 U4 119.6(2) . .
O17 U2 U4 169.5(2) . .
C60 U2 U4 146.6(3) . .
O7 U3 O5 173.2(4) . .
O7 U3 O16 95.9(5) . .
O5 U3 O16 89.2(4) . .
O7 U3 O4 91.2(4) . .
O5 U3 O4 94.5(4) . .
O16 U3 O4 74.6(3) . .
O7 U3 O11 87.5(4) . .
O5 U3 O11 88.5(4) . .
O16 U3 O11 84.9(3) . .
O4 U3 O11 159.3(3) . .
O7 U3 O14 87.6(4) . .
O5 U3 O14 86.5(4) . .
O16 U3 O14 167.5(3) . .
O4 U3 O14 117.4(3) . .
O11 U3 O14 83.2(3) . .
O7 U3 O3 95.1(4) . .
O5 U3 O3 83.8(4) . .
O16 U3 O3 140.9(3) . .
O4 U3 O3 67.7(3) . .
O11 U3 O3 133.0(3) . .
O14 U3 O3 50.2(3) . .
O7 U3 C33 93.5(5) . .
O5 U3 C33 82.5(5) . .
O16 U3 C33 165.0(4) . .
O4 U3 C33 93.5(4) . .
O11 U3 C33 107.2(4) . .
O14 U3 C33 24.5(3) . .
O3 U3 C33 25.9(3) . .
O7 U3 U4 95.7(3) . .
O5 U3 U4 91.1(3) . .
O16 U3 U4 37.7(2) . .
O4 U3 U4 37.0(2) . .
O11 U3 U4 122.6(3) . .
O14 U3 U4 154.0(2) . .
O3 U3 U4 103.82(19) . .
C33 U3 U4 129.6(3) . .
O7 U3 U1 86.8(3) . .
O5 U3 U1 96.3(3) . .
O16 U3 U1 104.9(2) . .
O4 U3 U1 30.3(2) . .
O11 U3 U1 169.1(3) . .
O14 U3 U1 87.3(2) . .
O3 U3 U1 38.55(19) . .
C33 U3 U1 63.9(3) . .
U4 U3 U1 67.27(3) . .
O39 U4 O6 172.8(4) . .
O39 U4 O4 91.5(4) . .
O6 U4 O4 94.8(4) . .
O39 U4 O16 94.1(4) . .
O6 U4 O16 91.0(4) . .
O4 U4 O16 73.9(3) . .
O39 U4 O53 89.6(4) . .
O6 U4 O53 87.5(4) . .
O4 U4 O53 84.7(3) . .
O16 U4 O53 158.4(4) . .
O39 U4 O9 87.2(4) . .
O6 U4 O9 85.9(4) . .
O4 U4 O9 168.2(3) . .
O16 U4 O9 117.9(3) . .
O53 U4 O9 83.5(3) . .
O39 U4 O31 83.6(4) . .
O6 U4 O31 93.7(4) . .
O4 U4 O31 140.7(3) . .
O16 U4 O31 67.7(3) . .
O53 U4 O31 133.9(3) . .
O9 U4 O31 50.8(3) . .
O39 U4 C1 84.5(5) . .
O6 U4 C1 90.2(4) . .
O4 U4 C1 166.1(3) . .
O16 U4 C1 93.1(4) . .
O53 U4 C1 108.5(3) . .
O9 U4 C1 25.1(3) . .
O31 U4 C1 25.6(3) . .
O39 U4 U3 94.8(3) . .
O6 U4 U3 92.3(3) . .
O4 U4 U3 37.5(2) . .
O16 U4 U3 36.5(3) . .
O53 U4 U3 122.0(2) . .
O9 U4 U3 154.3(2) . .
O31 U4 U3 103.96(19) . .
C1 U4 U3 129.5(2) . .
O39 U4 U2 95.0(3) . .
O6 U4 U2 86.8(3) . .
O4 U4 U2 104.3(2) . .
O16 U4 U2 30.4(3) . .
O53 U4 U2 169.7(3) . .
O9 U4 U2 87.5(2) . .
O31 U4 U2 38.11(19) . .
C1 U4 U2 63.0(2) . .
U3 U4 U2 66.85(3) . .
O40 U5 O42 176.8(5) . .
O40 U5 O1 89.8(5) . .
O42 U5 O1 93.4(5) . .
O40 U5 O12 91.2(4) . .
O42 U5 O12 89.2(5) . .
O1 U5 O12 85.8(4) . .
O40 U5 O22 92.9(4) . .
O42 U5 O22 88.0(5) . .
O1 U5 O22 71.0(3) . .
O12 U5 O22 156.4(4) . .
O40 U5 O21 85.7(5) . .
O42 U5 O21 91.5(5) . .
O1 U5 O21 149.2(3) . .
O12 U5 O21 124.7(3) . .
O22 U5 O21 78.9(3) . .
O40 U5 O13 87.2(4) . .
O42 U5 O13 89.9(5) . .
O1 U5 O13 157.7(3) . .
O12 U5 O13 72.2(3) . .
O22 U5 O13 131.2(3) . .
O21 U5 O13 52.5(3) . .
O40 U5 C54 83.5(5) . .
O42 U5 C54 93.3(5) . .
O1 U5 C54 172.2(5) . .
O12 U5 C54 98.2(4) . .
O22 U5 C54 105.4(4) . .
O21 U5 C54 26.6(4) . .
O13 U5 C54 26.1(4) . .
O40 U5 U6 99.5(3) . .
O42 U5 U6 83.1(4) . .
O1 U5 U6 31.8(2) . .
O12 U5 U6 115.7(3) . .
O22 U5 U6 40.7(2) . .
O21 U5 U6 119.3(2) . .
O13 U5 U6 169.3(2) . .
C54 U5 U6 145.9(3) . .
O41 U6 O30 173.7(5) . .
O41 U6 O28 89.6(5) . .
O30 U6 O28 95.3(5) . .
O41 U6 O1 94.4(5) . .
O30 U6 O1 90.8(5) . .
O28 U6 O1 74.2(3) . .
O41 U6 O34 88.4(5) . .
O30 U6 O34 87.9(5) . .
O28 U6 O34 85.7(4) . .
O1 U6 O34 159.7(4) . .
O41 U6 O23 88.0(4) . .
O30 U6 O23 86.5(5) . .
O28 U6 O23 168.3(3) . .
O1 U6 O23 117.3(3) . .
O34 U6 O23 82.9(4) . .
O41 U6 O22 85.1(4) . .
O30 U6 O22 93.6(4) . .
O28 U6 O22 140.7(3) . .
O1 U6 O22 67.4(3) . .
O34 U6 O22 132.9(3) . .
O23 U6 O22 50.4(3) . .
O41 U6 C80 85.5(5) . .
O30 U6 C80 90.6(5) . .
O28 U6 C80 166.4(4) . .
O1 U6 C80 93.4(4) . .
O34 U6 C80 106.9(4) . .
O23 U6 C80 24.2(3) . .
O22 U6 C80 26.2(3) . .
O41 U6 U8 93.5(3) . .
O30 U6 U8 92.8(4) . .
O28 U6 U8 37.7(2) . .
O1 U6 U8 36.5(2) . .
O34 U6 U8 123.3(3) . .
O23 U6 U8 153.8(2) . .
O22 U6 U8 103.7(2) . .
C80 U6 U8 129.8(3) . .
O41 U6 U5 97.8(3) . .
O30 U6 U5 84.8(3) . .
O28 U6 U5 104.9(3) . .
O1 U6 U5 30.8(3) . .
O34 U6 U5 167.7(3) . .
O23 U6 U5 86.7(2) . .
O22 U6 U5 38.1(2) . .
C80 U6 U5 63.3(3) . .
U8 U6 U5 67.19(3) . .
O29 U7 O43 177.8(5) . .
O29 U7 O28 89.7(5) . .
O43 U7 O28 92.4(5) . .
O29 U7 O35 90.4(4) . .
O43 U7 O35 90.5(5) . .
O28 U7 O35 85.3(4) . .
O29 U7 O2 90.6(4) . .
O43 U7 O2 89.4(5) . .
O28 U7 O2 71.8(3) . .
O35 U7 O2 157.0(4) . .
O29 U7 O25 88.2(4) . .
O43 U7 O25 90.2(5) . .
O28 U7 O25 157.9(3) . .
O35 U7 O25 72.7(4) . .
O2 U7 O25 130.2(3) . .
O29 U7 O24 86.3(4) . .
O43 U7 O24 91.5(5) . .
O28 U7 O24 148.9(4) . .
O35 U7 O24 125.6(4) . .
O2 U7 O24 77.4(3) . .
O25 U7 O24 52.9(3) . .
O29 U7 C81 82.1(5) . .
O43 U7 C81 95.8(5) . .
O28 U7 C81 170.7(5) . .
O35 U7 C81 99.0(4) . .
O2 U7 C81 103.8(4) . .
O25 U7 C81 26.9(4) . .
O24 U7 C81 26.8(4) . .
O29 U7 U8 97.7(3) . .
O43 U7 U8 83.7(4) . .
O28 U7 U8 32.0(3) . .
O35 U7 U8 116.0(3) . .
O2 U7 U8 41.2(2) . .
O25 U7 U8 169.2(2) . .
O24 U7 U8 118.2(2) . .
C81 U7 U8 144.9(3) . .
O26 U8 O27 174.7(5) . .
O26 U8 O1 92.3(5) . .
O27 U8 O1 91.4(5) . .
O26 U8 O28 91.4(5) . .
O27 U8 O28 93.3(5) . .
O1 U8 O28 74.1(3) . .
O26 U8 O58 87.8(5) . .
O27 U8 O58 88.7(5) . .
O1 U8 O58 84.1(4) . .
O28 U8 O58 158.2(4) . .
O26 U8 O33 89.6(5) . .
O27 U8 O33 86.0(5) . .
O1 U8 O33 167.4(3) . .
O28 U8 O33 118.3(3) . .
O58 U8 O33 83.5(3) . .
O26 U8 O2 92.1(5) . .
O27 U8 O2 87.4(4) . .
O1 U8 O2 141.4(3) . .
O28 U8 O2 67.5(3) . .
O58 U8 O2 134.3(3) . .
O33 U8 O2 50.9(3) . .
O26 U8 C82 93.1(5) . .
O27 U8 C82 84.2(5) . .
O1 U8 C82 166.3(4) . .
O28 U8 C82 93.1(4) . .
O58 U8 C82 108.7(4) . .
O33 U8 C82 25.4(4) . .
O2 U8 C82 25.7(3) . .
O26 U8 U6 93.2(4) . .
O27 U8 U6 92.0(3) . .
O1 U8 U6 37.7(2) . .
O28 U8 U6 36.4(3) . .
O58 U8 U6 121.8(3) . .
O33 U8 U6 154.6(2) . .
O2 U8 U6 103.77(19) . .
C82 U8 U6 129.3(3) . .
O26 U8 U7 85.1(4) . .
O27 U8 U7 97.7(3) . .
O1 U8 U7 104.5(2) . .
O28 U8 U7 30.8(3) . .
O58 U8 U7 169.0(3) . .
O33 U8 U7 88.1(2) . .
O2 U8 U7 37.93(19) . .
C82 U8 U7 63.5(3) . .
U6 U8 U7 67.06(3) . .
C21 O11 U3 132.6(9) . .
C82 O2 U7 164.1(10) . .
C82 O2 U8 92.9(8) . .
U7 O2 U8 100.9(3) . .
U5 O1 U8 136.3(4) . .
U5 O1 U6 117.3(4) . .
U8 O1 U6 105.8(4) . .
U1 O4 U4 136.2(4) . .
U1 O4 U3 118.3(4) . .
U4 O4 U3 105.6(4) . .
C1 O9 U4 96.8(7) . .
C33 O3 U1 162.0(10) . .
C33 O3 U3 91.9(9) . .
U1 O3 U3 99.5(3) . .
C33 O14 U3 98.3(8) . .
C89 O20 U1 135.5(10) . .
C60 O17 U2 92.2(8) . .
C47 O19 U1 91.5(8) . .
C21 O15 U2 135.3(10) . .
U2 O16 U3 135.8(4) . .
U2 O16 U4 118.1(4) . .
U3 O16 U4 105.8(4) . .
C125 O12 U5 137.1(11) . .
C54 O13 U5 91.9(9) . .
C81 O25 U7 92.3(9) . .
C1 O31 U2 157.9(10) . .
C1 O31 U4 92.9(8) . .
U2 O31 U4 100.9(3) . .
C80 O23 U6 95.8(9) . .
C54 O21 U5 92.8(9) . .
C80 O22 U5 157.1(11) . .
C80 O22 U6 91.8(9) . .
U5 O22 U6 101.1(3) . .
U7 O28 U6 136.2(5) . .
U7 O28 U8 117.1(5) . .
U6 O28 U8 105.8(4) . .
C81 O24 U7 91.9(9) . .
C82 O33 U8 95.2(8) . .
C79 O35 U7 137.4(11) . .
C79 O34 U6 132.0(12) . .
C47 O36 U1 93.8(8) . .
C60 O44 U2 93.2(8) . .
C64 C2 C26 119.8(13) . .
C64 C2 C1 120.6(13) . .
C26 C2 C1 119.3(12) . .
O9 C1 O31 119.5(12) . .
O9 C1 C2 120.0(11) . .
O31 C1 C2 119.9(12) . .
O9 C1 U4 58.0(7) . .
O31 C1 U4 61.5(7) . .
C2 C1 U4 170.4(10) . .
O47 S1 O48 119.8(6) . .
O47 S1 C41 107.8(6) . .
O48 S1 C41 108.8(6) . .
O47 S1 C24 107.1(6) . .
O48 S1 C24 109.4(6) . .
C41 S1 C24 102.6(6) . .
O45 S2 O46 120.3(6) . .
O45 S2 C29 108.9(6) . .
O46 S2 C29 107.3(6) . .
O45 S2 C37 107.2(7) . .
O46 S2 C37 108.5(6) . .
C29 S2 C37 103.4(6) . .
O49 S3 O50 120.7(7) . .
O49 S3 C136 108.2(7) . .
O50 S3 C136 106.7(7) . .
O49 S3 C58 107.3(7) . .
O50 S3 C58 108.0(7) . .
C136 S3 C58 104.8(7) . .
O11 C21 O15 124.0(13) . .
O11 C21 C149 119.4(14) . 4_566
O15 C21 C149 116.6(14) . 4_566
C31 C23 C32 120.4(13) . .
C31 C23 C80 118.2(13) . .
C32 C23 C80 121.4(12) . .
O59 S6 O57 120.5(14) . .
O59 S6 C153 108.4(10) . .
O57 S6 C153 108.0(12) . .
O59 S6 C169 103.0(10) . .
O57 S6 C169 111.5(11) . .
C153 S6 C169 104.2(8) . .
C20 C9 C28 122.0(13) . .
C20 C9 C82 120.3(12) . 4_565
C28 C9 C82 117.6(13) . 4_565
C24 C13 C34 117.3(13) . .
C9 C20 C44 121.1(13) . .
C43 C1A C34 120.7(14) . .
C43 C1A C81 120.3(13) . 4_565
C34 C1A C81 119.0(13) . 4_565
C38 C1B C39 121.5(13) . .
C13 C24 C61 123.0(14) . .
C13 C24 S1 117.4(11) . .
C61 C24 S1 119.5(11) . .
C28 C25 C29 119.3(12) . .
C45 C39 C1B 120.1(13) . .
C45 C39 C54 119.7(12) . .
C1B C39 C54 119.9(13) . .
C65 C27 C26 117.9(13) . .
C41 C30 C31 119.7(12) . .
C23 C31 C30 119.2(13) . .
C42 C32 C23 121.2(12) . .
C25 C29 C44 121.6(12) . .
C25 C29 S2 120.4(10) . .
C44 C29 S2 118.0(10) . .
C1A C34 C13 121.1(13) . .
C1B C38 C37 117.1(12) . .
C55 C37 C38 121.9(13) . .
C55 C37 S2 120.4(11) . .
C38 C37 S2 117.7(10) . .
C27 C26 C2 119.5(12) . .
O14 C33 O3 118.9(15) . .
O14 C33 C147 121.6(12) . 4_565
O3 C33 C147 119.6(14) . 4_565
O14 C33 U3 57.2(8) . .
O3 C33 U3 62.3(8) . .
C147 C33 U3 171.6(12) 4_565 .
C65 C35 C64 119.3(12) . .
C56 C40 C58 118.9(13) . .
C25 C28 C9 118.2(13) . .
C76 C46 C75 116.5(16) . .
C76 C46 C89 125.7(16) . .
C75 C46 C89 117.5(16) . .
O36 C47 O19 118.9(14) . .
O36 C47 C148 123.3(13) . 4_565
O19 C47 C148 117.8(13) . 4_565
O36 C47 U1 59.5(7) . .
O19 C47 U1 61.4(7) . .
C148 C47 U1 165.1(12) 4_565 .
C55 C45 C39 119.6(13) . .
C30 C41 C42 120.6(12) . .
C30 C41 S1 120.8(10) . .
C42 C41 S1 118.6(11) . .
O13 C54 O21 121.7(15) . .
O13 C54 C39 118.9(13) . .
O21 C54 C39 119.3(14) . .
O13 C54 U5 62.0(8) . .
O21 C54 U5 60.6(8) . .
C39 C54 U5 167.9(11) . .
C32 C42 C41 118.8(13) . .
C20 C44 C29 117.7(13) . .
C1A C43 C61 119.8(13) . .
C24 C61 C43 118.1(14) . .
C35 C64 C2 119.6(13) . .
C56 C59 C66 120.3(14) . .
C56 C59 C60 120.9(14) . .
C66 C59 C60 118.8(13) . .
C40 C56 C59 120.4(14) . .
C37 C55 C45 119.8(14) . .
C40 C58 C57 121.3(15) . .
C40 C58 S3 118.7(11) . .
C57 C58 S3 120.0(12) . .
O17 C60 O44 121.1(14) . .
O17 C60 C59 118.6(13) . .
O44 C60 C59 120.0(13) . .
O17 C60 U2 62.0(7) . .
O44 C60 U2 59.7(7) . .
C59 C60 U2 167.8(13) . .
C66 C57 C58 120.0(15) . .
C35 C65 C27 123.9(13) . .
C35 C65 S4 119.4(10) . .
C27 C65 S4 116.7(12) . .
C46 C76 C91 124(2) . .
C57 C66 C59 119.1(14) . .
C90 C75 C46 118(2) . .
O51 S4 O52 120.2(7) . .
O51 S4 C139 108.3(6) . .
O52 S4 C139 106.6(7) . .
O51 S4 C65 108.1(7) . .
O52 S4 C65 108.5(7) . .
C139 S4 C65 103.9(7) . .
O54 S5 O55 122.8(12) . .
O54 S5 C92 106.6(12) . .
O55 S5 C92 106.8(11) . .
O54 S5 C132 108.8(11) . .
O55 S5 C132 103.3(12) . .
C92 S5 C132 107.9(9) . .
O23 C80 O22 122.0(15) . .
O23 C80 C23 120.3(13) . .
O22 C80 C23 117.4(13) . .
O23 C80 U6 60.0(8) . .
O22 C80 U6 62.0(8) . .
C23 C80 U6 171.3(12) . .
O33 C82 O2 120.2(13) . .
O33 C82 C9 120.3(13) . 4_666
O2 C82 C9 119.2(13) . 4_666
O33 C82 U8 59.4(7) . .
O2 C82 U8 61.5(7) . .
C9 C82 U8 166.8(12) 4_666 .
O24 C81 O25 119.3(14) . .
O24 C81 C1A 120.8(13) . 4_666
O25 C81 C1A 119.8(13) . 4_666
O24 C81 U7 61.3(8) . .
O25 C81 U7 60.8(8) . .
C1A C81 U7 160.1(12) 4_666 .
O34 C79 O35 126.1(14) . .
O34 C79 C166 121.7(17) . .
O35 C79 C166 112.0(18) . .
C89 O53 U4 132.9(10) . .
O53 C89 O20 124.2(13) . .
O53 C89 C46 122.4(14) . .
O20 C89 C46 113.3(16) . .
C90 C92 C91 117.0(18) . .
C90 C92 S5 124(2) . .
C91 C92 S5 119.0(19) . .
C92 C91 C76 118(2) . .
C92 C90 C75 125(2) . .
C167 C166 C171 120.0 . .
C167 C166 C79 123.7(13) . .
C171 C166 C79 115.9(13) . .
C166 C167 C168 120.0 . .
C167 C168 C169 120.0 . .
C170 C169 C168 120.0 . .
C170 C169 S6 118.5(10) . .
C168 C169 S6 120.5(10) . .
C171 C170 C169 120.0 . .
C170 C171 C166 120.0 . .
C125 O58 U8 134.7(12) . .
O58 C125 O12 122.5(13) . .
O58 C125 C158 116(7) . 4_665
O12 C125 C158 122(7) . 4_665
C133 C132 C134 117.8(16) . .
C133 C132 S5 119.3(19) . .
C134 C132 S5 122.1(17) . .
C141 C134 C132 119.7(18) . .
C142 C133 C132 121.8(19) . .
C146 C135 C136 119.8(12) . .
C144 C140 C139 116.8(12) . .
C137 C136 C135 121.5(13) . .
C137 C136 S3 119.0(12) . .
C135 C136 S3 119.5(10) . .
C145 C137 C136 118.4(14) . .
C140 C139 C138 121.1(13) . .
C140 C139 S4 117.9(10) . .
C138 C139 S4 121.0(11) . .
C143 C138 C139 119.6(14) . .
C148 C144 C140 123.9(13) . .
C135 C146 C147 119.0(15) . .
C137 C145 C147 120.3(13) . .
C138 C143 C148 119.8(14) . .
C133 C142 C149 119.0(18) . .
C149 C141 C134 120.7(19) . .
C146 C147 C145 120.8(14) . .
C146 C147 C33 118.8(14) . 4_666
C145 C147 C33 119.9(12) . 4_666
C144 C148 C143 118.5(14) . .
C144 C148 C47 123.2(13) . 4_666
C143 C148 C47 118.3(13) . 4_666
C141 C149 C142 120.7(15) . .
C141 C149 C21 118.6(15) . 4_665
C142 C149 C21 120.7(15) . 4_665
C153 C152 C159 120.0 . .
C154 C153 C152 120.0 . .
C154 C153 S6 119.1(11) . .
C152 C153 S6 120.1(11) . .
C153 C154 C157 120.0 . .
C158 C157 C154 120.0 . .
C157 C158 C159 120.0 . .
C157 C158 C125 122.2(14) . 4_566
C159 C158 C125 117.0(13) . 4_566
C158 C159 C152 120.0 . .
C172 N1 C176 120.0 . .
C173 C172 N1 120.0 . .
C172 C173 C174 120.0 . .
C175 C174 C173 120.0 . .
C175 C174 C177 121.1(15) . .
C173 C174 C177 118.8(15) . .
C174 C175 C176 120.0 . .
C175 C176 N1 120.0 . .
C174 C177 C178 114.8(19) . .
C179 C178 C177 107(2) . .
C178 C179 C210 112(2) . .
C213 C207 C202 88(8) . .
N4 C196 C201 120.0 . .
C196 N4 C198 120.0 . .
N4 C198 C199 120.0 . .
C200 C199 C198 120.0 . .
C199 C200 C201 120.0 . .
C199 C200 C213 128(3) . .
C201 C200 C213 111(3) . .
C200 C201 C196 120.0 . .
C192 C191 C194 120.0 . .
C192 C191 C202 117(3) . .
C194 C191 C202 123(3) . .
C191 C192 C193 120.0 . .
C192 C193 N3 120.0 . .
C195 N3 C193 120.0 . .
C194 C195 N3 120.0 . .
C195 C194 C191 120.0 . .
C191 C202 C207 105(3) . .
C208 N2 C212 120.0 . .
N2 C208 C209 120.0 . .
C210 C209 C208 120.0 . .
C209 C210 C211 120.0 . .
C209 C210 C179 120(2) . .
C211 C210 C179 120(2) . .
C212 C211 C210 120.0 . .
C211 C212 N2 120.0 . .
C207 C213 C200 90(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O38 1.733(12) .
U1 O10 1.761(10) .
U1 O4 2.221(9) .
U1 O20 2.390(11) .
U1 O3 2.450(9) .
U1 O36 2.465(10) .
U1 O19 2.507(10) .
U1 C47 2.855(15) .
U1 U3 3.8766(11) .
U2 O8 1.752(10) .
U2 O37 1.766(12) .
U2 O16 2.239(10) .
U2 O15 2.405(10) .
U2 O31 2.451(9) .
U2 O44 2.470(11) .
U2 O17 2.525(10) .
U2 C60 2.856(14) .
U2 U4 3.9004(11) .
U3 O7 1.733(11) .
U3 O5 1.814(10) .
U3 O16 2.247(10) .
U3 O4 2.295(9) .
U3 O11 2.400(10) .
U3 O14 2.521(9) .
U3 O3 2.627(10) .
U3 C33 2.967(17) .
U3 U4 3.6350(11) .
U4 O39 1.731(11) .
U4 O6 1.778(12) .
U4 O4 2.269(10) .
U4 O16 2.309(9) .
U4 O53 2.435(10) .
U4 O9 2.532(9) .
U4 O31 2.607(10) .
U4 C1 2.963(14) .
U5 O40 1.752(11) .
U5 O42 1.756(11) .
U5 O1 2.241(10) .
U5 O12 2.396(11) .
U5 O22 2.445(9) .
U5 O21 2.466(10) .
U5 O13 2.498(10) .
U5 C54 2.828(16) .
U5 U6 3.8856(11) .
U6 O41 1.749(12) .
U6 O30 1.817(12) .
U6 O28 2.243(10) .
U6 O1 2.308(9) .
U6 O34 2.405(12) .
U6 O23 2.545(10) .
U6 O22 2.584(10) .
U6 C80 2.924(17) .
U6 U8 3.6327(11) .
U7 O29 1.772(11) .
U7 O43 1.773(14) .
U7 O28 2.233(11) .
U7 O35 2.412(12) .
U7 O2 2.427(9) .
U7 O25 2.479(11) .
U7 O24 2.491(11) .
U7 C81 2.838(16) .
U7 U8 3.8770(11) .
U8 O26 1.730(13) .
U8 O27 1.794(13) .
U8 O1 2.247(10) .
U8 O28 2.310(10) .
U8 O58 2.386(11) .
U8 O33 2.554(9) .
U8 O2 2.599(10) .
U8 C82 2.955(15) .
O11 C21 1.248(18) .
O2 C82 1.283(17) .
O9 C1 1.268(16) .
O3 C33 1.295(16) .
O14 C33 1.244(19) .
O20 C89 1.291(19) .
O17 C60 1.240(18) .
O19 C47 1.300(18) .
O15 C21 1.272(18) .
O12 C125 1.27(2) .
O13 C54 1.247(18) .
O25 C81 1.286(18) .
O31 C1 1.283(15) .
O23 C80 1.205(18) .
O21 C54 1.267(18) .
O22 C80 1.290(17) .
O24 C81 1.278(18) .
O33 C82 1.271(18) .
O35 C79 1.25(2) .
O34 C79 1.22(2) .
O36 C47 1.285(18) .
O44 C60 1.303(17) .
C2 C64 1.392(18) .
C2 C26 1.41(2) .
C2 C1 1.494(19) .
S1 O47 1.434(10) .
S1 O48 1.448(10) .
S1 C41 1.757(13) .
S1 C24 1.804(14) .
S2 O45 1.438(11) .
S2 O46 1.444(10) .
S2 C29 1.775(13) .
S2 C37 1.792(14) .
S3 O49 1.460(12) .
S3 O50 1.465(11) .
S3 C136 1.774(14) .
S3 C58 1.797(16) .
C21 C149 1.49(2) 4_566
C23 C31 1.395(19) .
C23 C32 1.40(2) .
C23 C80 1.51(2) .
S6 O59 1.448(17) .
S6 O57 1.58(2) .
S6 C153 1.779(12) .
S6 C169 1.836(12) .
C9 C20 1.36(2) .
C9 C28 1.392(19) .
C9 C82 1.51(2) 4_565
C13 C24 1.371(19) .
C13 C34 1.40(2) .
C20 C44 1.36(2) .
C1A C43 1.37(2) .
C1A C34 1.38(2) .
C1A C81 1.50(2) 4_565
C1B C38 1.37(2) .
C1B C39 1.399(19) .
C24 C61 1.39(2) .
C25 C28 1.39(2) .
C25 C29 1.391(19) .
C39 C45 1.39(2) .
C39 C54 1.54(2) .
C27 C65 1.360(19) .
C27 C26 1.39(2) .
C30 C41 1.391(19) .
C30 C31 1.40(2) .
C32 C42 1.36(2) .
C29 C44 1.406(18) .
C38 C37 1.417(19) .
C37 C55 1.38(2) .
C33 C147 1.49(2) 4_565
C35 C65 1.35(2) .
C35 C64 1.370(19) .
C40 C56 1.37(2) .
C40 C58 1.38(2) .
C46 C76 1.35(2) .
C46 C75 1.42(2) .
C46 C89 1.49(2) .
C47 C148 1.49(2) 4_565
C45 C55 1.38(2) .
C41 C42 1.423(18) .
C43 C61 1.40(2) .
C59 C56 1.39(2) .
C59 C66 1.40(2) .
C59 C60 1.53(2) .
C58 C57 1.40(2) .
C57 C66 1.35(2) .
C65 S4 1.804(14) .
C76 C91 1.41(3) .
C75 C90 1.41(3) .
S4 O51 1.442(10) .
S4 O52 1.450(12) .
S4 C139 1.780(15) .
S5 O54 1.46(2) .
S5 O55 1.49(2) .
S5 C92 1.724(18) .
S5 C132 1.754(18) .
C82 C9 1.51(2) 4_666
C81 C1A 1.50(2) 4_666
C79 C166 1.542(18) .
O53 C89 1.20(2) .
C92 C90 1.31(3) .
C92 C91 1.40(3) .
C166 C167 1.3900 .
C166 C171 1.3900 .
C167 C168 1.3900 .
C168 C169 1.3900 .
C169 C170 1.3900 .
C170 C171 1.3900 .
O58 C125 1.21(2) .
C125 C158 1.48(8) 4_665
C132 C133 1.40(3) .
C132 C134 1.42(3) .
C134 C141 1.38(2) .
C133 C142 1.37(2) .
C135 C146 1.38(2) .
C135 C136 1.40(2) .
C140 C144 1.38(2) .
C140 C139 1.397(19) .
C136 C137 1.39(2) .
C137 C145 1.38(2) .
C139 C138 1.42(2) .
C138 C143 1.36(2) .
C144 C148 1.36(2) .
C146 C147 1.392(19) .
C145 C147 1.41(2) .
C143 C148 1.43(2) .
C142 C149 1.40(2) .
C141 C149 1.37(2) .
C147 C33 1.49(2) 4_666
C148 C47 1.49(2) 4_666
C149 C21 1.49(2) 4_665
C152 C153 1.3900 .
C152 C159 1.3900 .
C153 C154 1.3900 .
C154 C157 1.3900 .
C157 C158 1.3900 .
C158 C159 1.3900 .
C158 C125 1.479(17) 4_566
N1 C172 1.3900 .
N1 C176 1.3900 .
C172 C173 1.3900 .
C173 C174 1.3900 .
C174 C175 1.3900 .
C174 C177 1.48(2) .
C175 C176 1.3900 .
C177 C178 1.56(3) .
C178 C179 1.40(3) .
C179 C210 1.67(3) .
C207 C213 1.09(10) .
C207 C202 1.89(8) .
C196 N4 1.3900 .
C196 C201 1.3900 .
N4 C198 1.3900 .
C198 C199 1.3900 .
C199 C200 1.3900 .
C200 C201 1.3900 .
C200 C213 1.92(8) .
C191 C192 1.3900 .
C191 C194 1.3900 .
C191 C202 1.58(3) .
C192 C193 1.3900 .
C193 N3 1.3900 .
N3 C195 1.3900 .
C195 C194 1.3900 .
N2 C208 1.3900 .
N2 C212 1.3900 .
C208 C209 1.3900 .
C209 C210 1.3900 .
C210 C211 1.3900 .
C211 C212 1.3900 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.435 0.000 0.500 1223 356 ' '
2 0.490 0.078 0.033 17 3 ' '
3 0.341 0.129 0.830 13 3 ' '
4 0.742 0.151 0.932 22 10 ' '
5 0.639 0.109 0.931 5 2 ' '
6 0.098 0.500 0.000 1223 355 ' '
7 0.753 0.200 0.252 45 5 ' '
8 0.283 0.213 0.897 23 2 ' '
9 0.784 0.289 0.398 23 2 ' '
10 0.253 0.300 0.750 44 5 ' '
11 0.242 0.348 0.432 22 8 ' '
12 0.841 0.372 0.329 13 3 ' '
13 0.139 0.391 0.431 5 1 ' '
14 0.990 0.422 0.533 17 3 ' '
15 0.010 0.578 0.467 17 4 ' '
16 0.850 0.611 0.569 7 3 ' '
17 0.751 0.656 0.568 19 7 ' '
18 0.159 0.629 0.670 13 4 ' '
19 0.747 0.700 0.248 45 7 ' '
20 0.216 0.713 0.603 23 2 ' '
21 0.716 0.789 0.102 22 2 ' '
22 0.247 0.800 0.750 45 7 ' '
23 0.258 0.848 0.068 21 7 ' '
24 0.659 0.872 0.171 13 3 ' '
25 0.361 0.891 0.069 5 1 ' '
26 0.510 0.922 0.967 17 4 ' '
