#------------------------------------------------------------------------------
#$Date: 2016-01-21 05:35:18 +0200 (Thu, 21 Jan 2016) $
#$Revision: 174641 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/85/7118510.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_7118510
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            'C55 H29 N2 O28 S3 U4'
_chemical_formula_weight         2214.10
_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
_audit_update_record
;
2015-10-14 deposited with the CCDC.
2015-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.81(3)
_cell_angle_beta                 92.91(3)
_cell_angle_gamma                92.71(3)
_cell_formula_units_Z            2
_cell_length_a                   10.523(2)
_cell_length_b                   11.866(2)
_cell_length_c                   29.288(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3647.8(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_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    0.0372
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            8689
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    9.014
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2026
_exptl_crystal_preparation       Luminescent
_refine_diff_density_max         2.051
_refine_diff_density_min         -3.227
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         8689
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0725P)²+35.9390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1494
_reflns_number_gt                6815
_reflns_number_total             8689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc09314g2.cif
_cod_data_source_block           compound-2
_cod_original_cell_volume        3647.8(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7118510
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 0.02965(6) 1.35519(4) 0.515905(17) 0.04988(17) Uani 1 1 d . . .
U2 U 0.02856(7) 0.64768(4) -0.014219(16) 0.0589(2) Uani 1 1 d . . .
U3 U 0.05506(6) 1.40533(4) 0.386744(16) 0.04920(17) Uani 1 1 d . . .
U4 U 0.05890(9) 0.59619(5) 0.115075(18) 0.0899(3) Uani 1 1 d . . .
O4 O -0.1312(9) 1.3095(8) 0.5021(3) 0.059(3) Uani 1 1 d . . .
O2 O 0.2097(9) 1.4682(7) 0.3895(3) 0.052(2) Uani 1 1 d . . .
O3 O 0.1906(9) 1.3883(7) 0.5314(3) 0.055(2) Uani 1 1 d . . .
O6 O 0.1138(9) 1.2654(7) 0.4431(3) 0.051(2) Uani 1 1 d . . .
O5 O 0.0234(9) 1.4767(7) 0.4561(3) 0.054(2) Uani 1 1 d . . .
O12 O 0.0020(11) 1.2867(8) 0.5906(3) 0.063(3) Uani 1 1 d . . .
O19 O 0.1916(11) 0.6283(8) -0.0258(3) 0.068(3) Uani 1 1 d . . .
O18 O -0.1297(12) 0.6819(8) -0.0041(3) 0.075(3) Uani 1 1 d . . .
O1 O -0.0983(10) 1.3388(9) 0.3813(3) 0.068(3) Uani 1 1 d . . .
S2 S 0.4441(4) 1.2141(3) 0.14154(12) 0.0537(9) Uani 1 1 d . . .
S1 S 0.4414(4) 0.8228(3) 0.37526(12) 0.0542(10) Uani 1 1 d . . .
O14 O 0.5639(10) 1.1702(9) 0.1577(4) 0.073(3) Uani 1 1 d . . .
O10 O 0.0665(11) 1.4013(8) 0.3025(3) 0.061(3) Uani 1 1 d . . .
O13 O 0.0288(11) 1.4252(9) 0.6419(3) 0.063(3) Uani 1 1 d . . .
O11 O 0.1459(12) 1.2582(8) 0.3394(3) 0.076(3) Uani 1 1 d . . .
O17 O 0.1245(13) 0.7399(8) 0.0614(3) 0.080(4) Uani 1 1 d . . .
O8 O 0.4435(9) 0.7241(8) 0.4034(3) 0.062(3) Uani 1 1 d . . .
O25 O 0.0722(15) 0.6029(9) 0.1995(3) 0.089(4) Uani 1 1 d . . .
O15 O 0.4440(10) 1.3122(8) 0.1125(3) 0.062(3) Uani 1 1 d . . .
O23 O 0.0316(14) 0.5793(9) -0.1400(3) 0.085(4) Uani 1 1 d . . .
O29 O -0.0245(12) 0.4752(8) -0.0445(3) 0.074(3) Uani 1 1 d . . .
O9 O 0.5606(10) 0.8784(10) 0.3623(4) 0.072(3) Uani 1 1 d . . .
C1D C 0.1986(14) 1.0820(10) 0.4382(4) 0.047(4) Uani 1 1 d . . .
O21 O 0.2133(13) 0.5387(8) 0.1179(4) 0.087(4) Uani 1 1 d U . .
C1F C 0.3533(12) 1.1047(11) 0.1130(4) 0.042(3) Uani 1 1 d . . .
C20 C 0.3471(13) 0.9248(11) 0.4005(4) 0.044(3) Uani 1 1 d . . .
C1G C 0.3513(14) 0.7848(11) 0.3237(4) 0.049(4) Uani 1 1 d . . .
C1H C 0.3647(12) 1.0373(11) 0.3883(4) 0.044(3) Uani 1 1 d . . .
H1H H 0.4252 1.0586 0.3676 0.053 Uiso 1 1 calc R . .
C23 C 0.2911(13) 1.1158(11) 0.4073(4) 0.046(3) Uani 1 1 d . . .
H23 H 0.3022 1.1915 0.3999 0.055 Uiso 1 1 calc R . .
C1I C 0.2080(14) 0.9310(10) 0.0687(4) 0.046(3) Uani 1 1 d . . .
C1J C 0.3038(15) 0.9065(12) 0.1015(4) 0.053(4) Uani 1 1 d . . .
H1J H 0.3180 0.8319 0.1086 0.064 Uiso 1 1 calc R . .
C26 C 0.2723(14) 1.3318(10) 0.1878(4) 0.048(4) Uani 1 1 d . . .
H26 H 0.2652 1.3757 0.1618 0.057 Uiso 1 1 calc R . .
C27 C 0.1885(14) 1.0432(11) 0.0575(4) 0.051(4) Uani 1 1 d . . .
H27 H 0.1291 1.0593 0.0343 0.061 Uiso 1 1 calc R . .
C29 C 0.1846(13) 0.9693(12) 0.4505(5) 0.054(4) Uani 1 1 d . . .
H29 H 0.1269 0.9482 0.4723 0.065 Uiso 1 1 calc R . .
C30 C 0.1315(15) 1.1698(11) 0.4621(4) 0.054(4) Uani 1 1 d . . .
C31 C 0.2566(13) 1.1301(10) 0.0807(4) 0.046(3) Uani 1 1 d . . .
H31 H 0.2385 1.2047 0.0750 0.055 Uiso 1 1 calc R . .
C32 C 0.1385(17) 0.8390(11) 0.0436(4) 0.060(4) Uani 1 1 d . . .
O24 O 0.1554(17) 0.7474(9) 0.1652(3) 0.116(6) Uani 1 1 d . . .
C34 C 0.2572(13) 0.8873(11) 0.4304(4) 0.049(4) Uani 1 1 d . . .
H34 H 0.2453 0.8112 0.4368 0.058 Uiso 1 1 calc R . .
C35 C 0.2093(15) 1.2886(11) 0.2627(4) 0.051(4) Uani 1 1 d . . .
C36 C 0.3547(14) 1.2441(11) 0.1896(4) 0.049(4) Uani 1 1 d . . .
C37 C 0.2699(15) 0.6896(11) 0.3226(4) 0.051(4) Uani 1 1 d . . .
H37 H 0.2622 0.6460 0.3485 0.062 Uiso 1 1 calc R . .
C38 C 0.1365(16) 1.3160(12) 0.3031(5) 0.059(4) Uani 1 1 d . . .
C39 C 0.2121(18) 0.7250(12) 0.2443(4) 0.065(5) Uani 1 1 d . . .
C40 C 0.3772(14) 0.9921(12) 0.1232(4) 0.051(4) Uani 1 1 d . . .
H40 H 0.4419 0.9756 0.1445 0.061 Uiso 1 1 calc R . .
C41 C 0.2020(16) 0.6606(11) 0.2837(4) 0.057(4) Uani 1 1 d . . .
H41 H 0.1474 0.5965 0.2830 0.068 Uiso 1 1 calc R . .
C42 C 0.2017(15) 1.3533(10) 0.2244(4) 0.049(4) Uani 1 1 d . . .
H42 H 0.1474 1.4129 0.2234 0.059 Uiso 1 1 calc R . .
C43 C 0.2953(18) 0.8222(13) 0.2463(5) 0.070(5) Uani 1 1 d . . .
H43 H 0.3024 0.8662 0.2204 0.085 Uiso 1 1 calc R . .
C44 C 0.0314(15) 0.6801(14) -0.1262(5) 0.063(4) Uani 1 1 d . . .
C45 C 0.3631(17) 1.1767(13) 0.2286(5) 0.072(5) Uani 1 1 d . . .
H45 H 0.4163 1.1163 0.2297 0.086 Uiso 1 1 calc R . .
C46 C 0.0347(15) 1.3253(14) 0.6291(5) 0.061(4) Uani 1 1 d . . .
C47 C 0.3644(15) 0.8526(12) 0.2848(5) 0.058(4) Uani 1 1 d . . .
H47 H 0.4192 0.9165 0.2858 0.070 Uiso 1 1 calc R . .
C48 C 0.143(2) 0.6914(12) 0.2005(5) 0.078(6) Uani 1 1 d . . .
C50 C 0.2927(17) 1.2010(13) 0.2645(4) 0.069(5) Uani 1 1 d . . .
H50 H 0.3002 1.1585 0.2909 0.083 Uiso 1 1 calc R . .
O20 O -0.0880(19) 0.6563(11) 0.1142(4) 0.132(7) Uani 1 1 d . . .
O22 O -0.0095(11) 0.7115(8) -0.0890(3) 0.062(3) Uani 1 1 d . . .
O16 O 0.0906(11) 0.8527(7) 0.0031(3) 0.062(3) Uani 1 1 d . . .
O7 O 0.0892(10) 1.1533(7) 0.5012(3) 0.060(3) Uani 1 1 d . . .
C99 C 0.0849(11) 1.2399(9) 0.6634(4) 0.083(4) Uani 1 1 d GU . .
C100 C 0.1208(13) 1.2754(10) 0.7079(4) 0.130(7) Uani 1 1 d GU . .
H100 H 0.1052 1.3482 0.7175 0.156 Uiso 1 1 calc R . .
C101 C 0.1802(13) 1.2022(15) 0.7378(4) 0.212(15) Uani 1 1 d GU . .
H101 H 0.2043 1.2259 0.7675 0.254 Uiso 1 1 calc R . .
C102 C 0.2036(12) 1.0934(14) 0.7233(6) 0.128(9) Uani 1 1 d GU . .
C103 C 0.1677(14) 1.0578(10) 0.6789(6) 0.152(11) Uani 1 1 d GU . .
H103 H 0.1834 0.9850 0.6692 0.183 Uiso 1 1 calc R . .
C104 C 0.1083(13) 1.1311(10) 0.6490(4) 0.126(7) Uani 1 1 d GU . .
H104 H 0.0843 1.1073 0.6193 0.151 Uiso 1 1 calc R . .
C111 C 0.1970(17) 0.9104(18) 0.7887(7) 0.087(5) Uani 1 1 d U . .
C113 C 0.168(2) 0.810(2) 0.7672(9) 0.117(7) Uani 1 1 d U . .
H113 H 0.1844 0.7931 0.7370 0.141 Uiso 1 1 calc R . .
C112 C 0.176(2) 0.963(2) 0.8311(9) 0.124(8) Uani 1 1 d U . .
H112 H 0.2015 1.0366 0.8396 0.149 Uiso 1 1 calc R . .
C114 C 0.1054(17) 0.8783(15) 0.8606(7) 0.080(5) Uani 1 1 d U . .
H114 H 0.0773 0.8980 0.8891 0.096 Uiso 1 1 calc R . .
C115 C 0.1085(18) 0.7338(18) 0.7970(7) 0.090(6) Uani 1 1 d U . .
H115 H 0.0845 0.6605 0.7874 0.108 Uiso 1 1 calc R . .
C116 C 0.0859(17) 0.7720(15) 0.8424(6) 0.076(5) Uani 1 1 d U . .
S3 S 0.3203(12) 1.0085(9) 0.7562(4) 0.216(4) Uani 1 1 d DU . .
O31 O 0.342(2) 0.9286(16) 0.7194(7) 0.204(9) Uani 1 1 d DU . .
O32 O 0.3283(15) 1.0951(13) 0.7932(5) 0.122(5) Uiso 1 1 d D . .
C138 C -0.430(2) 1.585(2) 0.2978(8) 0.205(7) Uani 1 1 d GU . .
H138 H -0.4468 1.6430 0.3182 0.247 Uiso 1 1 calc R . .
C139 C -0.449(2) 1.6011(18) 0.2510(9) 0.200(8) Uani 1 1 d GU . .
H139 H -0.4778 1.6691 0.2402 0.241 Uiso 1 1 calc R . .
N2 N -0.424(2) 1.515(2) 0.2205(6) 0.204(7) Uani 1 1 d GU . .
H2 H -0.4353 1.5249 0.1915 0.244 Uiso 1 1 calc R . .
C141 C -0.380(2) 1.414(2) 0.2367(9) 0.224(8) Uani 1 1 d GU . .
H141 H -0.3638 1.3562 0.2162 0.269 Uiso 1 1 calc R . .
C142 C -0.362(2) 1.3980(18) 0.2834(10) 0.232(8) Uani 1 1 d GU . .
H142 H -0.3329 1.3301 0.2943 0.279 Uiso 1 1 calc R . .
C143 C -0.387(2) 1.484(2) 0.3140(7) 0.197(7) Uani 1 1 d GU . .
C155 C -0.4902(18) 1.2017(19) 0.4842(7) 0.111(7) Uiso 1 1 d GU B .
C156 C -0.400(2) 1.2340(17) 0.4534(8) 0.152(10) Uiso 1 1 d GU . .
C157 C -0.323(2) 1.154(3) 0.4351(8) 0.266(18) Uiso 1 1 d GU B .
C158 C -0.338(3) 1.042(3) 0.4476(11) 0.33(2) Uiso 1 1 d GU . .
N1 N -0.429(3) 1.0094(15) 0.4783(12) 0.33(2) Uiso 1 1 d GU . .
C159 C -0.505(2) 1.089(2) 0.4967(8) 0.248(18) Uiso 1 1 d GU . .
C163 C -0.463(3) 1.423(2) 0.4678(8) 0.167(13) Uani 1 1 d . A 2
C162 C -0.393(4) 1.350(4) 0.4337(13) 0.131(13) Uani 0.61(3) 1 d PU B 1
C168 C -0.387(3) 1.485(2) 0.3740(12) 0.160(9) Uani 1 1 d U B .
C160 C -0.406(3) 1.360(3) 0.3878(15) 0.065(8) Uani 0.39(3) 1 d PU . .
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'
S S 0.1246 0.1234 '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 O4 174.9(4) . .
O3 U1 O5 90.2(4) . 2_586
O4 U1 O5 93.5(4) . 2_586
O3 U1 O5 94.3(4) . .
O4 U1 O5 90.1(4) . .
O5 U1 O5 73.0(3) 2_586 .
O3 U1 O12 89.1(4) . .
O4 U1 O12 87.7(4) . .
O5 U1 O12 86.1(3) 2_586 .
O5 U1 O12 158.8(3) . .
O3 U1 O7 88.1(4) . .
O4 U1 O7 87.5(4) . .
O5 U1 O7 168.3(3) 2_586 .
O5 U1 O7 118.7(3) . .
O12 U1 O7 82.3(3) . .
O3 U1 O6 85.4(4) . .
O4 U1 O6 93.9(4) . .
O5 U1 O6 140.7(3) 2_586 .
O5 U1 O6 68.5(3) . .
O12 U1 O6 132.7(3) . .
O7 U1 O6 50.6(3) . .
O3 U1 C30 84.2(4) . .
O4 U1 C30 92.9(4) . .
O5 U1 C30 165.6(3) 2_586 .
O5 U1 C30 94.2(3) . .
O12 U1 C30 107.0(3) . .
O7 U1 C30 25.1(3) . .
O6 U1 C30 25.7(3) . .
O3 U1 U1 92.8(3) . 2_586
O4 U1 U1 92.2(3) . 2_586
O5 U1 U1 36.8(2) 2_586 2_586
O5 U1 U1 36.2(2) . 2_586
O12 U1 U1 122.8(2) . 2_586
O7 U1 U1 154.87(19) . 2_586
O6 U1 U1 104.38(17) . 2_586
C30 U1 U1 130.1(2) . 2_586
O3 U1 U3 96.3(3) . .
O4 U1 U3 86.1(3) . .
O5 U1 U3 103.9(2) 2_586 .
O5 U1 U3 31.0(2) . .
O12 U1 U3 168.5(2) . .
O7 U1 U3 87.8(2) . .
O6 U1 U3 38.41(17) . .
C30 U1 U3 63.7(2) . .
U1 U1 U3 67.17(3) 2_586 .
O18 U2 O19 174.0(4) . .
O18 U2 O29 95.3(5) . .
O19 U2 O29 89.6(5) . .
O18 U2 O29 89.8(4) . 2_565
O19 U2 O29 95.0(4) . 2_565
O29 U2 O29 72.7(4) . 2_565
O18 U2 O22 86.9(4) . .
O19 U2 O22 90.0(4) . .
O29 U2 O22 85.0(3) . .
O29 U2 O22 157.1(3) 2_565 .
O18 U2 O16 86.8(4) . .
O19 U2 O16 87.7(4) . .
O29 U2 O16 168.4(3) . .
O29 U2 O16 118.7(3) 2_565 .
O22 U2 O16 83.8(3) . .
O18 U2 O17 94.5(4) . .
O19 U2 O17 84.0(4) . .
O29 U2 O17 139.7(3) . .
O29 U2 O17 68.3(3) 2_565 .
O22 U2 O17 134.6(3) . .
O16 U2 O17 51.1(3) . .
O18 U2 C32 92.6(5) . .
O19 U2 C32 83.4(5) . .
O29 U2 C32 164.6(4) . .
O29 U2 C32 94.1(3) 2_565 .
O22 U2 C32 108.7(3) . .
O16 U2 C32 25.4(3) . .
O17 U2 C32 25.9(3) . .
O18 U2 U2 93.1(3) . 2_565
O19 U2 U2 92.9(3) . 2_565
O29 U2 U2 36.5(2) . 2_565
O29 U2 U2 36.2(2) 2_565 2_565
O22 U2 U2 121.3(2) . 2_565
O16 U2 U2 154.89(18) . 2_565
O17 U2 U2 104.0(2) . 2_565
C32 U2 U2 129.9(2) . 2_565
O18 U2 U4 85.1(3) . .
O19 U2 U4 97.2(3) . .
O29 U2 U4 103.6(2) . .
O29 U2 U4 31.0(2) 2_565 .
O22 U2 U4 168.7(2) . .
O16 U2 U4 87.85(19) . .
O17 U2 U4 38.7(2) . .
C32 U2 U4 63.8(2) . .
U2 U2 U4 67.16(3) 2_565 .
O2 U3 O1 177.0(4) . .
O2 U3 O5 89.9(4) . .
O1 U3 O5 93.1(4) . .
O2 U3 O13 90.6(4) . 2_586
O1 U3 O13 89.9(4) . 2_586
O5 U3 O13 85.8(3) . 2_586
O2 U3 O6 92.0(4) . .
O1 U3 O6 88.6(4) . .
O5 U3 O6 72.0(3) . .
O13 U3 O6 157.7(3) 2_586 .
O2 U3 O11 85.1(4) . .
O1 U3 O11 92.2(5) . .
O5 U3 O11 149.0(3) . .
O13 U3 O11 124.8(3) 2_586 .
O6 U3 O11 77.6(3) . .
O2 U3 O10 87.4(4) . .
O1 U3 O10 89.9(4) . .
O5 U3 O10 157.7(3) . .
O13 U3 O10 72.0(3) 2_586 .
O6 U3 O10 130.2(3) . .
O11 U3 O10 52.8(3) . .
O2 U3 C38 82.1(4) . .
O1 U3 C38 94.9(5) . .
O5 U3 C38 171.0(4) . .
O13 U3 C38 98.3(3) 2_586 .
O6 U3 C38 104.1(3) . .
O11 U3 C38 26.6(3) . .
O10 U3 C38 26.7(3) . .
O2 U3 U1 97.4(3) . .
O1 U3 U1 85.0(3) . .
O5 U3 U1 31.8(2) . .
O13 U3 U1 116.5(2) 2_586 .
O6 U3 U1 41.2(2) . .
O11 U3 U1 118.7(2) . .
O10 U3 U1 170.0(2) . .
C38 U3 U1 145.3(3) . .
O20 U4 O21 177.4(6) . .
O20 U4 O29 92.8(5) . 2_565
O21 U4 O29 89.7(5) . 2_565
O20 U4 O23 91.4(6) . 2_565
O21 U4 O23 89.8(5) . 2_565
O29 U4 O23 85.9(3) 2_565 2_565
O20 U4 O17 87.5(5) . .
O21 U4 O17 92.3(5) . .
O29 U4 O17 71.9(3) 2_565 .
O23 U4 O17 157.6(3) 2_565 .
O20 U4 O24 91.7(6) . .
O21 U4 O24 85.7(5) . .
O29 U4 O24 148.3(4) 2_565 .
O23 U4 O24 125.4(3) 2_565 .
O17 U4 O24 77.0(3) . .
O20 U4 O25 90.6(5) . .
O21 U4 O25 87.4(5) . .
O29 U4 O25 158.8(4) 2_565 .
O23 U4 O25 73.1(4) 2_565 .
O17 U4 O25 129.2(3) . .
O24 U4 O25 52.3(4) . .
O20 U4 C48 94.8(6) . .
O21 U4 C48 82.7(5) . .
O29 U4 C48 170.8(5) 2_565 .
O23 U4 C48 99.3(4) 2_565 .
O17 U4 C48 103.1(4) . .
O24 U4 C48 26.2(4) . .
O25 U4 C48 26.5(4) . .
O20 U4 U2 83.0(4) . .
O21 U4 U2 98.6(3) . .
O29 U4 U2 31.6(2) 2_565 .
O23 U4 U2 116.0(2) 2_565 .
O17 U4 U2 41.7(2) . .
O24 U4 U2 118.5(2) . .
O25 U4 U2 168.8(2) . .
C48 U4 U2 144.7(3) . .
C30 O6 U3 161.2(9) . .
C30 O6 U1 93.7(8) . .
U3 O6 U1 100.4(3) . .
U3 O5 U1 135.6(4) . 2_586
U3 O5 U1 117.2(4) . .
U1 O5 U1 107.0(3) 2_586 .
C46 O12 U1 132.7(9) . .
O14 S2 O15 119.7(6) . .
O14 S2 C1F 108.2(7) . .
O15 S2 C1F 108.1(6) . .
O14 S2 C36 108.3(7) . .
O15 S2 C36 107.8(6) . .
C1F S2 C36 103.5(6) . .
O8 S1 O9 120.1(6) . .
O8 S1 C20 109.3(6) . .
O9 S1 C20 108.7(7) . .
O8 S1 C1G 107.4(6) . .
O9 S1 C1G 107.2(6) . .
C20 S1 C1G 102.8(6) . .
C38 O10 U3 92.8(8) . .
C46 O13 U3 137.9(9) . 2_586
C38 O11 U3 93.2(8) . .
C32 O17 U4 158.7(10) . .
C32 O17 U2 93.4(8) . .
U4 O17 U2 99.7(4) . .
C48 O25 U4 92.2(8) . .
C44 O23 U4 134.9(11) . 2_565
U4 O29 U2 135.2(4) 2_565 .
U4 O29 U2 117.4(4) 2_565 2_565
U2 O29 U2 107.3(4) . 2_565
C29 C1D C23 120.2(13) . .
C29 C1D C30 120.6(12) . .
C23 C1D C30 118.6(12) . .
C31 C1F C40 120.6(13) . .
C31 C1F S2 119.8(10) . .
C40 C1F S2 119.5(10) . .
C34 C20 C1H 123.5(13) . .
C34 C20 S1 117.9(10) . .
C1H C20 S1 118.6(10) . .
C37 C1G C47 121.3(13) . .
C37 C1G S1 119.4(9) . .
C47 C1G S1 119.3(12) . .
C23 C1H C20 118.6(12) . .
C1H C23 C1D 120.1(12) . .
C27 C1I C1J 119.6(13) . .
C27 C1I C32 120.7(12) . .
C1J C1I C32 119.4(12) . .
C40 C1J C1I 120.5(12) . .
C42 C26 C36 119.5(12) . .
C31 C27 C1I 120.6(12) . .
C1D C29 C34 120.3(12) . .
O7 C30 O6 118.4(13) . .
O7 C30 C1D 121.4(12) . .
O6 C30 C1D 120.2(11) . .
O7 C30 U1 58.5(7) . .
O6 C30 U1 60.6(7) . .
C1D C30 U1 172.5(11) . .
C27 C31 C1F 119.1(12) . .
O16 C32 O17 118.0(13) . .
O16 C32 C1I 121.2(11) . .
O17 C32 C1I 120.9(12) . .
O16 C32 U2 57.8(7) . .
O17 C32 U2 60.7(7) . .
C1I C32 U2 172.3(11) . .
C48 O24 U4 93.5(9) . .
C20 C34 C29 117.2(12) . .
C42 C35 C50 119.3(13) . .
C42 C35 C38 120.7(12) . .
C50 C35 C38 119.9(11) . .
C26 C36 C45 119.9(13) . .
C26 C36 S2 119.6(9) . .
C45 C36 S2 120.4(11) . .
C41 C37 C1G 119.5(12) . .
O11 C38 O10 119.0(13) . .
O11 C38 C35 121.1(12) . .
O10 C38 C35 119.9(11) . .
O11 C38 U3 60.2(7) . .
O10 C38 U3 60.5(7) . .
C35 C38 U3 164.9(11) . .
C41 C39 C43 118.4(14) . .
C41 C39 C48 122.1(14) . .
C43 C39 C48 119.5(13) . .
C1J C40 C1F 119.4(12) . .
C37 C41 C39 121.1(14) . .
C26 C42 C35 121.2(13) . .
C47 C43 C39 121.4(13) . .
O22 C44 O23 124.9(14) . .
O22 C44 C116 117.6(15) . 1_554
O23 C44 C116 117.6(15) . 1_554
C50 C45 C36 119.1(14) . .
O12 C46 O13 126.0(13) . .
O12 C46 C99 115.6(14) . .
O13 C46 C99 118.4(13) . .
C43 C47 C1G 118.2(14) . .
O24 C48 O25 120.0(15) . .
O24 C48 C39 121.9(15) . .
O25 C48 C39 118.1(12) . .
O24 C48 U4 60.3(8) . .
O25 C48 U4 61.2(7) . .
C39 C48 U4 167.1(13) . .
C45 C50 C35 121.0(13) . .
C44 O22 U2 131.3(9) . .
C32 O16 U2 96.9(7) . .
C30 O7 U1 96.4(8) . .
C100 C99 C104 120.0 . .
C100 C99 C46 119.5(10) . .
C104 C99 C46 120.1(10) . .
C101 C100 C99 120.0 . .
C100 C101 C102 120.0 . .
C101 C102 C103 120.0 . .
C101 C102 S3 120.3(12) . .
C103 C102 S3 117.6(12) . .
C104 C103 C102 120.0 . .
C103 C104 C99 120.0 . .
C113 C111 C112 138(2) . .
C113 C111 S3 113.6(18) . .
C112 C111 S3 108.1(17) . .
C111 C113 C115 111(2) . .
C111 C112 C114 109(2) . .
C116 C114 C112 115.7(19) . .
C113 C115 C116 119(2) . .
C114 C116 C115 128.0(18) . .
C114 C116 C44 117.2(16) . 1_556
C115 C116 C44 114.8(17) . 1_556
O31 S3 O32 167.6(17) . .
O31 S3 C102 96.6(13) . .
O32 S3 C102 89.7(11) . .
O31 S3 C111 96.9(13) . .
O32 S3 C111 92.6(11) . .
C102 S3 C111 98.3(9) . .
C139 C138 C143 120.0 . .
N2 C139 C138 120.0 . .
C141 N2 C139 120.0 . .
N2 C141 C142 120.0 . .
C141 C142 C143 120.0 . .
C142 C143 C138 120.0 . .
C142 C143 C168 130(2) . .
C138 C143 C168 109(2) . .
C156 C155 C159 120.0 . .
C157 C156 C155 120.0 . .
C157 C156 C162 118(2) . .
C155 C156 C162 122(2) . .
C156 C157 C158 120.0 . .
N1 C158 C157 120.0 . .
C159 N1 C158 120.0 . .
C159 N1 C159 93(4) . 2_476
C158 N1 C159 147(4) . 2_476
N1 C159 C155 120.0 . .
N1 C159 N1 87(4) . 2_476
C155 C159 N1 153(4) . 2_476
C160 C162 C156 118(3) . .
C160 C168 C143 106(3) . .
C162 C160 C168 111(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O3 1.756(10) .
U1 O4 1.778(10) .
U1 O5 2.252(9) 2_586
U1 O5 2.285(8) .
U1 O12 2.372(9) .
U1 O7 2.541(9) .
U1 O6 2.584(9) .
U1 C30 2.961(14) .
U1 U1 3.6472(13) 2_586
U1 U3 3.8584(10) .
U2 O18 1.771(13) .
U2 O19 1.790(12) .
U2 O29 2.253(9) .
U2 O29 2.270(9) 2_565
U2 O22 2.349(8) .
U2 O16 2.527(9) .
U2 O17 2.592(9) .
U2 C32 2.966(14) .
U2 U2 3.6432(13) 2_565
U2 U4 3.8440(11) .
U3 O2 1.755(10) .
U3 O1 1.761(10) .
U3 O5 2.236(9) .
U3 O13 2.380(10) 2_586
U3 O6 2.437(8) .
U3 O11 2.472(10) .
U3 O10 2.477(9) .
U3 C38 2.844(15) .
U4 O20 1.732(19) .
U4 O21 1.790(12) .
U4 O29 2.229(9) 2_565
U4 O23 2.389(12) 2_565
U4 O17 2.436(10) .
U4 O24 2.451(11) .
U4 O25 2.470(9) .
U4 C48 2.816(14) .
O6 C30 1.287(15) .
O5 U1 2.252(9) 2_586
O12 C46 1.236(18) .
S2 O14 1.447(11) .
S2 O15 1.451(10) .
S2 C1F 1.751(14) .
S2 C36 1.773(14) .
S1 O8 1.441(10) .
S1 O9 1.460(11) .
S1 C20 1.777(13) .
S1 C1G 1.782(14) .
O10 C38 1.279(17) .
O13 C46 1.244(18) .
O13 U3 2.380(10) 2_586
O11 C38 1.274(16) .
O17 C32 1.297(16) .
O25 C48 1.260(19) .
O23 C44 1.257(19) .
O23 U4 2.389(11) 2_565
O29 U4 2.229(9) 2_565
O29 U2 2.270(9) 2_565
C1D C29 1.394(18) .
C1D C23 1.409(18) .
C1D C30 1.475(19) .
C1F C31 1.400(18) .
C1F C40 1.405(18) .
C20 C34 1.382(18) .
C20 C1H 1.394(18) .
C1G C37 1.384(19) .
C1G C47 1.413(18) .
C1H C23 1.371(18) .
C1I C27 1.398(18) .
C1I C1J 1.399(19) .
C1I C32 1.46(2) .
C1J C40 1.375(19) .
C26 C42 1.363(19) .
C26 C36 1.386(19) .
C27 C31 1.378(19) .
C29 C34 1.407(19) .
C30 O7 1.265(15) .
C32 O16 1.280(16) .
O24 C48 1.246(17) .
C35 C42 1.368(17) .
C35 C50 1.39(2) .
C35 C38 1.48(2) .
C36 C45 1.405(18) .
C37 C41 1.346(19) .
C39 C41 1.398(18) .
C39 C43 1.41(2) .
C39 C48 1.48(2) .
C43 C47 1.35(2) .
C44 O22 1.250(19) .
C44 C116 1.54(2) 1_554
C45 C50 1.35(2) .
C46 C99 1.532(16) .
C99 C100 1.3900 .
C99 C104 1.3900 .
C100 C101 1.3900 .
C101 C102 1.3900 .
C102 C103 1.3900 .
C102 S3 1.864(13) .
C103 C104 1.3900 .
C111 C113 1.36(3) .
C111 C112 1.41(3) .
C111 S3 1.99(2) .
C113 C115 1.41(3) .
C112 C114 1.53(3) .
C114 C116 1.36(2) .
C115 C116 1.44(3) .
C116 C44 1.54(2) 1_556
S3 O31 1.460(17) .
S3 O32 1.479(14) .
C138 C139 1.3900 .
C138 C143 1.3900 .
C139 N2 1.3900 .
N2 C141 1.3900 .
C141 C142 1.3900 .
C142 C143 1.3900 .
C143 C168 1.76(4) .
C155 C156 1.3900 .
C155 C159 1.3900 .
C156 C157 1.3900 .
C156 C162 1.50(5) .
C157 C158 1.3900 .
C158 N1 1.3900 .
N1 C159 1.3900 .
N1 C159 1.55(6) 2_476
C159 N1 1.55(3) 2_476
C162 C160 1.35(5) .
C168 C160 1.54(5) .
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 0.098 1.001 0.249 56 5 ' '
2 0.500 0.147 1.000 502 135 ' '
3 0.182 0.431 0.806 7 1 ' '
4 0.355 0.543 0.467 14 6 ' '
5 0.645 0.457 0.533 14 6 ' '
6 0.818 0.569 0.194 8 1 ' '
7 0.902 0.999 0.751 56 5 ' '
