#------------------------------------------------------------------------------
#$Date: 2022-04-13 01:40:51 +0300 (Wed, 13 Apr 2022) $
#$Revision: 274500 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/47/7244770.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_7244770
loop_
_publ_author_name
'He, Pei-Pei'
'Xu, Qiao-Yan'
'Li, Shao-Heng'
'Wei, Su-Mu'
'Li, Hao-Hong'
_publ_section_title
;
 Luminescent Uranium-Thiophene Dicarboxylate Frameworks Supported by
 Transition-Metal-Organic Cations: Dimensionality and Luminescence Control
 in Uranyl Speciation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00368F
_journal_year                    2022
_chemical_formula_moiety
'C18 H6 O16 S3 U2, C36 H24 N6 Zn, C6 H2 O4 S, 6(O)'
_chemical_formula_sum            'C60 H32 N6 O26 S4 U2 Zn'
_chemical_formula_weight         1922.65
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
;
2022-03-15 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                102.65(3)
_cell_angle_beta                 112.21(3)
_cell_angle_gamma                104.07(3)
_cell_formula_units_Z            2
_cell_length_a                   13.935(3)
_cell_length_b                   15.908(3)
_cell_length_c                   18.260(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     3410.3(19)
_computing_cell_refinement       'Nonius CAD4 software'
_computing_data_collection       'Nonius CAD4 software'
_computing_data_reduction        'XCAD (P.McArdle, 2000)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean None
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_measurement_method       'scintillation counter'
_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  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32693
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        'not measured'
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_interval_time  'not measured'
_diffrn_standards_number         None
_exptl_absorpt_coefficient_mu    5.293
_exptl_absorpt_correction_T_max  0.347
_exptl_absorpt_correction_T_min  0.091
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       triclinic
_exptl_crystal_F_000             1840.0
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.135
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     892
_refine_ls_number_reflns         15067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0339
_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)+(0.0524P)²+6.5083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0899
_refine_ls_wR_factor_ref         0.1030
_reflns_number_gt                11962
_reflns_number_total             15636
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ce00368f2.cif
_cod_data_source_block           p-1
_cod_original_cell_volume        3410.1(12)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C60 H32 N6 O26 S4 U2 Zn '
_cod_database_code               7244770
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 0.601961(16) 0.909378(14) 0.410088(11) 0.02843(6) Uani 1 1 d . . .
U2 U 0.936928(16) 1.253679(13) 0.072608(11) 0.02739(6) Uani 1 1 d . . .
Zn3 Zn 1.25913(6) 1.23497(5) 0.89595(4) 0.03557(15) Uani 1 1 d . . .
S1 S 0.76272(12) 1.07788(9) 0.73983(8) 0.0332(3) Uani 1 1 d . . .
S2 S 1.26562(11) 1.58287(10) 0.23602(8) 0.0344(3) Uani 1 1 d . . .
S3 S 0.78540(11) 1.08039(9) 0.24853(8) 0.0311(3) Uani 1 1 d . . .
S4 S 1.1058(2) 1.39928(17) 0.60191(16) 0.0822(7) Uani 1 1 d . . .
O1 O 0.5730(4) 0.8697(3) 0.5276(2) 0.0420(10) Uani 1 1 d . . .
O2 O 0.6944(3) 1.0053(3) 0.5589(2) 0.0382(10) Uani 1 1 d . . .
O3 O 0.7984(4) 1.1029(3) -0.0321(2) 0.0425(11) Uani 1 1 d . . .
O4 O 0.8753(4) 1.2004(3) -0.0801(2) 0.0419(10) Uani 1 1 d . . .
O5 O 0.9839(4) 1.2822(3) 0.2244(2) 0.0496(12) Uani 1 1 d . . .
O6 O 1.0392(4) 1.3745(3) 0.0342(2) 0.0406(10) Uani 1 1 d . . .
O7 O 0.8465(4) 1.1547(3) 0.1324(2) 0.0434(10) Uani 1 1 d . . .
O8 O 0.4823(4) 0.8081(3) 0.2605(2) 0.0494(12) Uani 1 1 d . . .
O9 O 0.7667(4) 1.0475(3) 0.4492(2) 0.0464(11) Uani 1 1 d . . .
O10 O 0.6656(4) 0.9650(3) 0.3151(2) 0.0519(13) Uani 1 1 d . . .
O11 O 0.4358(4) 0.7688(3) 0.3536(2) 0.0475(12) Uani 1 1 d . . .
O12 O 0.8338(4) 1.3033(3) 0.0582(3) 0.0444(10) Uani 1 1 d . . .
O13 O 1.0826(4) 1.4044(3) 0.1678(2) 0.0420(10) Uani 1 1 d . . .
O14 O 0.5160(4) 0.9743(3) 0.3984(3) 0.0510(12) Uani 1 1 d . . .
O15 O 0.6875(4) 0.8429(3) 0.4229(3) 0.0468(11) Uani 1 1 d . . .
O16 O 0.8267(7) 1.4109(5) 0.5954(5) 0.103(2) Uani 1 1 d . . .
O17 O 1.0417(4) 1.2062(3) 0.0860(3) 0.0408(10) Uani 1 1 d . . .
O18 O 0.8961(6) 1.2987(4) 0.5935(4) 0.089(2) Uani 1 1 d . . .
O20 O 1.3564(7) 1.5925(8) 0.6187(7) 0.143(4) Uani 1 1 d . . .
O19 O 1.3287(9) 1.4468(8) 0.6158(6) 0.151(4) Uani 1 1 d . . .
N1 N 1.1282(4) 1.1091(3) 0.8685(3) 0.0395(12) Uani 1 1 d . . .
N2 N 1.3665(4) 1.3614(4) 0.8955(3) 0.0420(12) Uani 1 1 d . . .
N3 N 1.1802(4) 1.1765(4) 0.7589(3) 0.0381(11) Uani 1 1 d . . .
N4 N 1.1583(4) 1.3197(3) 0.8795(3) 0.0331(10) Uani 1 1 d . . .
N5 N 1.3923(4) 1.1831(3) 0.9283(3) 0.0364(11) Uani 1 1 d . . .
N6 N 1.3172(4) 1.2656(3) 1.0300(3) 0.0364(11) Uani 1 1 d . . .
C1 C 1.0364(8) 1.5323(6) 0.6097(6) 0.078(3) Uani 1 1 d . . .
H1 H 0.9917 1.5672 0.6104 0.094 Uiso 1 1 calc R . .
C2 C 1.0146(5) 1.0561(5) 0.6406(4) 0.0485(17) Uani 1 1 d . . .
C3 C 1.1060(6) 1.0734(5) 0.9221(4) 0.0521(17) Uani 1 1 d . . .
H3 H 1.1503 1.1055 0.9795 0.063 Uiso 1 1 calc R . .
C4 C 1.0367(6) 1.1010(6) 0.5871(4) 0.059(2) Uani 1 1 d . . .
H4 H 0.9881 1.0781 0.5298 0.071 Uiso 1 1 calc R . .
C5 C 1.1882(8) 1.5055(7) 0.6105(5) 0.078(3) Uani 1 1 d . . .
C6 C 0.9002(9) 1.3837(6) 0.5973(6) 0.074(3) Uani 1 1 d . . .
C7 C 0.9854(6) 1.3446(5) 0.8389(4) 0.0501(17) Uani 1 1 d . . .
H7 H 0.9121 1.3249 0.8300 0.060 Uiso 1 1 calc R . .
C8 C 0.9032(5) 1.1802(4) 0.4042(3) 0.0392(14) Uani 1 1 d . . .
H8 H 0.9309 1.2017 0.4625 0.047 Uiso 1 1 calc R . .
C9 C 1.5784(6) 1.1770(6) 1.1336(5) 0.060(2) Uani 1 1 d . . .
H9 H 1.6379 1.1584 1.1569 0.072 Uiso 1 1 calc R . .
C10 C 1.0530(5) 1.2957(5) 0.8676(4) 0.0427(15) Uani 1 1 d . . .
H10 H 1.0239 1.2439 0.8791 0.051 Uiso 1 1 calc R . .
C11 C 1.4695(6) 1.3818(5) 0.9038(5) 0.0545(18) Uani 1 1 d . . .
H11 H 1.5086 1.3442 0.9211 0.065 Uiso 1 1 calc R . .
C12 C 1.4497(5) 1.2469(4) 1.1513(4) 0.0420(14) Uani 1 1 d . . .
C13 C 1.2770(6) 1.3038(5) 1.0778(4) 0.0464(16) Uani 1 1 d . . .
H13 H 1.2186 1.3233 1.0534 0.056 Uiso 1 1 calc R . .
C14 C 0.9536(7) 0.9434(5) 0.8147(6) 0.064(2) Uani 1 1 d . . .
H14 H 0.8954 0.8884 0.7975 0.077 Uiso 1 1 calc R . .
C15 C 0.9729(5) 0.9781(5) 0.7550(5) 0.0499(17) Uani 1 1 d . . .
C16 C 1.3123(5) 1.4191(4) 0.8735(4) 0.0355(13) Uani 1 1 d . . .
C17 C 1.4426(5) 1.1934(4) 1.0110(4) 0.0373(13) Uani 1 1 d . . .
C18 C 0.9473(5) 1.2265(4) 0.3609(3) 0.0386(14) Uani 1 1 d . . .
H18 H 1.0077 1.2820 0.3869 0.046 Uiso 1 1 calc R . .
C19 C 0.6349(6) 0.9159(4) 0.7104(4) 0.0459(16) Uani 1 1 d . . .
H19 H 0.5863 0.8548 0.6833 0.055 Uiso 1 1 calc R . .
C20 C 1.4304(6) 1.1447(5) 0.8776(4) 0.0454(15) Uani 1 1 d . . .
H20 H 1.3966 1.1379 0.8208 0.054 Uiso 1 1 calc R . .
C21 C 1.5318(6) 1.1648(5) 1.0456(4) 0.0480(16) Uani 1 1 d . . .
C22 C 1.5192(6) 1.1146(5) 0.9070(5) 0.057(2) Uani 1 1 d . . .
H22 H 1.5437 1.0877 0.8704 0.068 Uiso 1 1 calc R . .
C23 C 1.3590(6) 1.4971(4) 0.8560(4) 0.0478(16) Uani 1 1 d . . .
C24 C 0.6781(6) 0.9647(5) 0.7967(4) 0.0499(17) Uani 1 1 d . . .
H24 H 0.6595 0.9391 0.8328 0.060 Uiso 1 1 calc R . .
C25 C 1.3194(6) 1.3163(5) 1.1646(4) 0.056(2) Uani 1 1 d . . .
H25 H 1.2903 1.3440 1.1970 0.067 Uiso 1 1 calc R . .
C26 C 1.0043(8) 1.4412(6) 0.6042(5) 0.069(2) Uani 1 1 d . . .
C27 C 1.4039(6) 1.2868(5) 1.1994(4) 0.0510(17) Uani 1 1 d . . .
H27 H 1.4318 1.2932 1.2561 0.061 Uiso 1 1 calc R . .
C28 C 1.4659(7) 1.5136(6) 0.8627(6) 0.066(2) Uani 1 1 d . . .
H28 H 1.4992 1.5630 0.8503 0.079 Uiso 1 1 calc R . .
C29 C 0.9245(6) 0.9724(6) 0.6117(5) 0.060(2) Uani 1 1 d . . .
H29 H 0.8771 0.9438 0.5542 0.072 Uiso 1 1 calc R . .
C30 C 1.5383(6) 1.2144(5) 1.1827(4) 0.0543(19) Uani 1 1 d . . .
H30 H 1.5691 1.2194 1.2391 0.065 Uiso 1 1 calc R . .
C31 C 1.2961(6) 1.5530(4) 0.8329(5) 0.0521(17) Uani 1 1 d . . .
H31 H 1.3278 1.6058 0.8238 0.062 Uiso 1 1 calc R . .
C32 C 1.5693(6) 1.1253(6) 0.9901(5) 0.061(2) Uani 1 1 d . . .
H32 H 1.6291 1.1062 1.0106 0.073 Uiso 1 1 calc R . .
C33 C 0.8100(5) 1.1215(4) -0.0924(3) 0.0351(13) Uani 1 1 d . . .
C34 C 0.4202(5) 0.7538(4) 0.2779(4) 0.0389(14) Uani 1 1 d . . .
C35 C 0.6442(5) 0.9460(4) 0.5816(3) 0.0328(12) Uani 1 1 d . . .
C36 C 1.1998(5) 1.3956(4) 0.8633(3) 0.0339(12) Uani 1 1 d . . .
C37 C 0.8156(5) 1.1005(4) 0.3521(3) 0.0302(12) Uani 1 1 d . . .
C38 C 1.1783(4) 1.5190(4) 0.1318(3) 0.0288(11) Uani 1 1 d . . .
C39 C 0.9086(5) 1.2077(4) 0.2075(4) 0.0351(13) Uani 1 1 d . . .
C40 C 0.7458(5) 1.0346(4) 0.3740(3) 0.0380(14) Uani 1 1 d . . .
C41 C 1.1393(8) 1.5676(7) 0.6142(6) 0.080(3) Uani 1 1 d . . .
H41 H 1.1716 1.6285 0.6192 0.096 Uiso 1 1 calc R . .
C42 C 1.0874(5) 1.0993(4) 0.7276(3) 0.0371(13) Uani 1 1 d . . .
C43 C 1.0961(4) 1.4279(4) 0.1092(3) 0.0302(11) Uani 1 1 d . . .
C44 C 1.1951(5) 1.5643(4) 0.0798(3) 0.0341(12) Uani 1 1 d . . .
H44 H 1.1545 1.5403 0.0214 0.041 Uiso 1 1 calc R . .
C45 C 0.8910(5) 1.1803(4) 0.2749(3) 0.0313(12) Uani 1 1 d . . .
C46 C 1.3262(4) 1.6705(4) 0.2097(3) 0.0318(12) Uani 1 1 d . . .
C47 C 0.6727(5) 0.9688(4) 0.6721(3) 0.0323(12) Uani 1 1 d . . .
C48 C 1.2813(5) 1.6522(4) 0.1250(3) 0.0322(12) Uani 1 1 d . . .
H48 H 1.3044 1.6925 0.0998 0.039 Uiso 1 1 calc R . .
C49 C 1.4012(5) 1.2366(4) 1.0647(3) 0.0333(12) Uani 1 1 d . . .
C50 C 0.7487(5) 1.0519(4) 0.8225(3) 0.0309(12) Uani 1 1 d . . .
C51 C 1.1400(5) 1.4511(4) 0.8366(4) 0.0412(14) Uani 1 1 d . . .
C52 C 1.5208(7) 1.4573(6) 0.8874(6) 0.070(2) Uani 1 1 d . . .
H52 H 1.5926 1.4690 0.8933 0.084 Uiso 1 1 calc R . .
C53 C 1.1917(7) 1.5318(5) 0.8237(4) 0.0511(17) Uani 1 1 d . . .
H53 H 1.1528 1.5702 0.8089 0.061 Uiso 1 1 calc R . .
C54 C 1.0207(7) 0.9913(5) 0.8971(5) 0.062(2) Uani 1 1 d . . .
H54 H 1.0096 0.9690 0.9374 0.074 Uiso 1 1 calc R . .
C55 C 1.0283(6) 1.4221(5) 0.8239(4) 0.0480(16) Uani 1 1 d . . .
H55 H 0.9843 1.4560 0.8054 0.058 Uiso 1 1 calc R . .
C56 C 1.1999(6) 1.2124(5) 0.7049(4) 0.0502(17) Uani 1 1 d . . .
H56 H 1.2643 1.2633 0.7250 0.060 Uiso 1 1 calc R . .
C57 C 1.1275(7) 1.1765(6) 0.6190(4) 0.0569(19) Uani 1 1 d . . .
H57 H 1.1425 1.2055 0.5835 0.068 Uiso 1 1 calc R . .
C58 C 1.0626(5) 1.0614(4) 0.7848(4) 0.0364(13) Uani 1 1 d . . .
C59 C 0.9067(6) 0.9346(5) 0.6646(5) 0.057(2) Uani 1 1 d . . .
H59 H 0.8494 0.8778 0.6433 0.069 Uiso 1 1 calc R . .
C62 C 1.2986(11) 1.5195(11) 0.6143(8) 0.114(4) Uani 1 1 d . . .
O21 O 1.5164(9) 1.4695(10) 0.6209(7) 0.187(5) Uani 1 1 d . . .
O22 O 0.4704(15) 0.6720(8) 0.4986(10) 0.230(7) Uani 1 1 d . . .
O23 O 1.6440(12) 1.2312(11) 1.3971(8) 0.230(7) Uani 1 1 d . . .
O24 O 1.6320(15) 1.6351(14) 0.6303(8) 0.273(9) Uani 1 1 d . . .
O25 O 0.7112(6) 1.1929(4) 0.5742(5) 0.099(2) Uani 1 1 d . . .
O26 O 1.1833(7) 1.4064(6) 0.3719(5) 0.121(3) Uani 1 1 d . . .
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'
Zn Zn 0.2839 1.4301 '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
_geom_angle_publ_flag
O14 U1 O15 179.0(2) . . ?
O14 U1 O2 85.11(18) . . ?
O15 U1 O2 94.54(17) . . ?
O14 U1 O10 90.3(2) . . ?
O15 U1 O10 90.7(2) . . ?
O2 U1 O10 118.28(14) . . ?
O14 U1 O11 88.9(2) . . ?
O15 U1 O11 90.5(2) . . ?
O2 U1 O11 120.80(14) . . ?
O10 U1 O11 120.59(13) . . ?
O14 U1 O8 89.5(2) . . ?
O15 U1 O8 90.74(19) . . ?
O2 U1 O8 171.62(14) . . ?
O10 U1 O8 68.07(13) . . ?
O11 U1 O8 52.53(13) . . ?
O14 U1 O9 91.6(2) . . ?
O15 U1 O9 89.2(2) . . ?
O2 U1 O9 66.18(13) . . ?
O10 U1 O9 52.43(13) . . ?
O11 U1 O9 173.01(12) . . ?
O8 U1 O9 120.49(13) . . ?
O14 U1 O1 93.76(19) . . ?
O15 U1 O1 85.28(18) . . ?
O2 U1 O1 52.53(13) . . ?
O10 U1 O1 169.43(14) . . ?
O11 U1 O1 69.31(13) . . ?
O8 U1 O1 121.67(13) . . ?
O9 U1 O1 117.61(13) . . ?
O14 U1 C40 90.2(2) . . ?
O15 U1 C40 90.7(2) . . ?
O2 U1 C40 91.97(15) . . ?
O10 U1 C40 26.40(14) . . ?
O11 U1 C40 146.99(15) . . ?
O8 U1 C40 94.47(15) . . ?
O9 U1 C40 26.05(14) . . ?
O1 U1 C40 143.63(15) . . ?
O14 U1 C34 89.6(2) . . ?
O15 U1 C34 90.2(2) . . ?
O2 U1 C34 147.17(16) . . ?
O10 U1 C34 94.07(16) . . ?
O11 U1 C34 26.53(15) . . ?
O8 U1 C34 26.01(15) . . ?
O9 U1 C34 146.48(15) . . ?
O1 U1 C34 95.72(16) . . ?
C40 U1 C34 120.48(17) . . ?
O14 U1 C35 89.62(19) . . ?
O15 U1 C35 89.65(18) . . ?
O2 U1 C35 26.41(15) . . ?
O10 U1 C35 144.42(15) . . ?
O11 U1 C35 94.98(16) . . ?
O8 U1 C35 147.50(15) . . ?
O9 U1 C35 92.01(15) . . ?
O1 U1 C35 26.12(15) . . ?
C40 U1 C35 118.02(17) . . ?
C34 U1 C35 121.50(17) . . ?
O17 U2 O12 178.5(2) . . ?
O17 U2 O4 89.36(18) . . ?
O12 U2 O4 89.98(18) . . ?
O17 U2 O13 88.53(18) . . ?
O12 U2 O13 90.66(19) . . ?
O4 U2 O13 122.15(14) . . ?
O17 U2 O3 89.09(18) . . ?
O12 U2 O3 91.60(19) . . ?
O4 U2 O3 52.97(13) . . ?
O13 U2 O3 174.60(13) . . ?
O17 U2 O7 93.61(18) . . ?
O12 U2 O7 87.91(19) . . ?
O4 U2 O7 119.12(14) . . ?
O13 U2 O7 118.71(13) . . ?
O3 U2 O7 66.28(13) . . ?
O17 U2 O6 89.07(17) . . ?
O12 U2 O6 89.41(19) . . ?
O4 U2 O6 69.79(13) . . ?
O13 U2 O6 52.38(12) . . ?
O3 U2 O6 122.74(12) . . ?
O7 U2 O6 170.68(13) . . ?
O17 U2 O5 88.77(19) . . ?
O12 U2 O5 92.10(18) . . ?
O4 U2 O5 171.02(14) . . ?
O13 U2 O5 66.58(14) . . ?
O3 U2 O5 118.21(14) . . ?
O7 U2 O5 52.28(14) . . ?
O6 U2 O5 118.95(13) . . ?
O17 U2 C33 88.51(19) . . ?
O12 U2 C33 91.51(19) . . ?
O4 U2 C33 26.69(15) . . ?
O13 U2 C33 148.73(15) . . ?
O3 U2 C33 26.29(15) . . ?
O7 U2 C33 92.54(16) . . ?
O6 U2 C33 96.45(15) . . ?
O5 U2 C33 144.43(16) . . ?
O17 U2 C43 88.64(18) . . ?
O12 U2 C43 90.06(19) . . ?
O4 U2 C43 95.80(15) . . ?
O13 U2 C43 26.35(14) . . ?
O3 U2 C43 148.71(14) . . ?
O7 U2 C43 145.01(14) . . ?
O6 U2 C43 26.02(13) . . ?
O5 U2 C43 92.93(15) . . ?
C33 U2 C43 122.44(17) . . ?
O17 U2 C39 91.24(19) . . ?
O12 U2 C39 90.09(19) . . ?
O4 U2 C39 145.15(15) . . ?
O13 U2 C39 92.70(15) . . ?
O3 U2 C39 92.19(15) . . ?
O7 U2 C39 26.09(15) . . ?
O6 U2 C39 145.06(15) . . ?
O5 U2 C39 26.19(15) . . ?
C33 U2 C39 118.48(17) . . ?
C43 U2 C39 119.05(16) . . ?
N5 Zn3 N4 165.85(19) . . ?
N5 Zn3 N6 77.96(18) . . ?
N4 Zn3 N6 97.55(18) . . ?
N5 Zn3 N1 97.0(2) . . ?
N4 Zn3 N1 96.52(19) . . ?
N6 Zn3 N1 91.23(19) . . ?
N5 Zn3 N3 100.90(18) . . ?
N4 Zn3 N3 86.20(18) . . ?
N6 Zn3 N3 168.2(2) . . ?
N1 Zn3 N3 77.2(2) . . ?
N5 Zn3 N2 91.0(2) . . ?
N4 Zn3 N2 76.47(19) . . ?
N6 Zn3 N2 100.4(2) . . ?
N1 Zn3 N2 167.04(19) . . ?
N3 Zn3 N2 91.3(2) . . ?
C47 S1 C50 90.5(3) . . ?
C46 S2 C38 91.0(3) . . ?
C45 S3 C37 91.2(3) . . ?
C26 S4 C5 91.3(5) . . ?
C35 O1 U1 92.4(3) . . ?
C35 O2 U1 95.2(3) . . ?
C33 O3 U2 93.2(3) . . ?
C33 O4 U2 93.3(3) . . ?
C39 O5 U2 92.8(3) . . ?
C43 O6 U2 92.9(3) . . ?
C39 O7 U2 94.4(3) . . ?
C34 O8 U1 93.4(3) . . ?
C40 O9 U1 92.5(3) . . ?
C40 O10 U1 93.9(4) . . ?
C34 O11 U1 93.4(3) . . ?
C43 O13 U2 94.4(3) . . ?
C3 N1 C58 117.4(6) . . ?
C3 N1 Zn3 128.6(5) . . ?
C58 N1 Zn3 114.0(4) . . ?
C11 N2 C16 118.0(6) . . ?
C11 N2 Zn3 128.7(5) . . ?
C16 N2 Zn3 112.8(4) . . ?
C56 N3 C42 117.9(5) . . ?
C56 N3 Zn3 129.0(5) . . ?
C42 N3 Zn3 112.2(4) . . ?
C10 N4 C36 117.8(5) . . ?
C10 N4 Zn3 126.4(4) . . ?
C36 N4 Zn3 114.4(4) . . ?
C20 N5 C17 118.5(5) . . ?
C20 N5 Zn3 128.0(4) . . ?
C17 N5 Zn3 113.5(4) . . ?
C13 N6 C49 119.1(5) . . ?
C13 N6 Zn3 128.0(4) . . ?
C49 N6 Zn3 112.8(4) . . ?
C41 C1 C26 114.7(9) . . ?
C4 C2 C42 116.5(7) . . ?
C4 C2 C29 123.7(6) . . ?
C42 C2 C29 119.8(7) . . ?
N1 C3 C54 123.5(7) . . ?
C57 C4 C2 119.8(6) . . ?
C41 C5 C62 127.5(12) . . ?
C41 C5 S4 111.7(8) . . ?
C62 C5 S4 120.7(10) . . ?
O16 C6 O18 124.0(10) . . ?
O16 C6 C26 123.3(9) . . ?
O18 C6 C26 112.7(10) . . ?
C55 C7 C10 119.0(6) . . ?
C37 C8 C18 112.7(5) . . ?
C30 C9 C21 121.5(7) . . ?
N4 C10 C7 123.0(6) . . ?
N2 C11 C52 122.5(7) . . ?
C27 C12 C49 116.6(6) . . ?
C27 C12 C30 124.7(6) . . ?
C49 C12 C30 118.7(6) . . ?
N6 C13 C25 122.5(6) . . ?
C54 C14 C15 118.8(7) . . ?
C58 C15 C14 118.0(7) . . ?
C58 C15 C59 117.2(7) . . ?
C14 C15 C59 124.7(7) . . ?
N2 C16 C23 122.7(6) . . ?
N2 C16 C36 117.6(5) . . ?
C23 C16 C36 119.6(6) . . ?
N5 C17 C21 122.9(6) . . ?
N5 C17 C49 117.4(5) . . ?
C21 C17 C49 119.7(6) . . ?
C45 C18 C8 112.1(5) . . ?
C47 C19 C24 111.3(6) . . ?
N5 C20 C22 122.3(6) . . ?
C17 C21 C32 116.6(6) . . ?
C17 C21 C9 119.0(6) . . ?
C32 C21 C9 124.4(7) . . ?
C32 C22 C20 118.9(6) . . ?
C28 C23 C31 124.1(7) . . ?
C28 C23 C16 117.0(7) . . ?
C31 C23 C16 118.8(6) . . ?
C50 C24 C19 114.1(6) . . ?
C27 C25 C13 118.3(6) . . ?
C1 C26 C6 128.1(9) . . ?
C1 C26 S4 109.4(8) . . ?
C6 C26 S4 122.5(7) . . ?
C25 C27 C12 121.1(6) . . ?
C52 C28 C23 119.8(8) . . ?
C59 C29 C2 121.0(7) . . ?
C9 C30 C12 121.9(6) . . ?
C53 C31 C23 121.8(6) . . ?
C22 C32 C21 120.8(7) . . ?
O3 C33 O4 120.4(5) . . ?
O3 C33 C50 120.0(5) . 1_554 ?
O4 C33 C50 119.5(5) . 1_554 ?
O3 C33 U2 60.5(3) . . ?
O4 C33 U2 60.0(3) . . ?
C50 C33 U2 177.3(4) 1_554 . ?
O8 C34 O11 120.7(5) . . ?
O8 C34 C46 120.2(5) . 1_445 ?
O11 C34 C46 119.1(5) . 1_445 ?
O8 C34 U1 60.6(3) . . ?
O11 C34 U1 60.1(3) . . ?
C46 C34 U1 178.4(5) 1_445 . ?
O1 C35 O2 119.9(5) . . ?
O1 C35 C47 121.5(5) . . ?
O2 C35 C47 118.6(5) . . ?
O1 C35 U1 61.5(3) . . ?
O2 C35 U1 58.4(3) . . ?
C47 C35 U1 176.6(4) . . ?
N4 C36 C51 123.8(6) . . ?
N4 C36 C16 117.3(5) . . ?
C51 C36 C16 118.9(6) . . ?
C8 C37 C40 128.6(5) . . ?
C8 C37 S3 112.2(4) . . ?
C40 C37 S3 119.2(4) . . ?
C44 C38 C43 128.6(5) . . ?
C44 C38 S2 112.1(4) . . ?
C43 C38 S2 119.3(4) . . ?
O7 C39 O5 120.6(5) . . ?
O7 C39 C45 118.3(5) . . ?
O5 C39 C45 121.1(5) . . ?
O7 C39 U2 59.6(3) . . ?
O5 C39 U2 61.1(3) . . ?
C45 C39 U2 177.8(4) . . ?
O9 C40 O10 121.1(6) . . ?
O9 C40 C37 120.3(5) . . ?
O10 C40 C37 118.6(5) . . ?
O9 C40 U1 61.5(3) . . ?
O10 C40 U1 59.7(3) . . ?
C37 C40 U1 177.0(4) . . ?
C5 C41 C1 112.8(10) . . ?
N3 C42 C2 122.5(6) . . ?
N3 C42 C58 118.9(5) . . ?
C2 C42 C58 118.6(6) . . ?
O6 C43 O13 120.2(5) . . ?
O6 C43 C38 121.4(5) . . ?
O13 C43 C38 118.3(4) . . ?
O6 C43 U2 61.0(3) . . ?
O13 C43 U2 59.2(3) . . ?
C38 C43 U2 177.4(4) . . ?
C38 C44 C48 112.4(5) . . ?
C18 C45 C39 128.9(5) . . ?
C18 C45 S3 111.8(4) . . ?
C39 C45 S3 119.3(4) . . ?
C48 C46 C34 127.9(5) . 1_665 ?
C48 C46 S2 112.9(4) . . ?
C34 C46 S2 119.1(4) 1_665 . ?
C19 C47 C35 128.8(5) . . ?
C19 C47 S1 113.0(4) . . ?
C35 C47 S1 118.1(4) . . ?
C46 C48 C44 111.6(5) . . ?
N6 C49 C12 122.4(5) . . ?
N6 C49 C17 118.3(5) . . ?
C12 C49 C17 119.3(5) . . ?
C24 C50 C33 128.9(5) . 1_556 ?
C24 C50 S1 111.1(4) . . ?
C33 C50 S1 120.0(4) 1_556 . ?
C36 C51 C55 116.2(6) . . ?
C36 C51 C53 120.0(6) . . ?
C55 C51 C53 123.8(6) . . ?
C28 C52 C11 119.9(7) . . ?
C31 C53 C51 120.8(6) . . ?
C14 C54 C3 120.2(8) . . ?
C7 C55 C51 120.2(6) . . ?
N3 C56 C57 122.3(7) . . ?
C4 C57 C56 120.7(7) . . ?
N1 C58 C15 122.0(6) . . ?
N1 C58 C42 117.3(6) . . ?
C15 C58 C42 120.7(6) . . ?
C29 C59 C15 122.3(7) . . ?
O20 C62 O19 124.2(15) . . ?
O20 C62 C5 121.8(14) . . ?
O19 C62 C5 113.9(15) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O14 1.747(5) . ?
U1 O15 1.762(5) . ?
U1 O2 2.439(4) . ?
U1 O10 2.455(4) . ?
U1 O11 2.468(4) . ?
U1 O8 2.481(4) . ?
U1 O9 2.495(4) . ?
U1 O1 2.508(4) . ?
U1 C40 2.838(6) . ?
U1 C34 2.843(6) . ?
U1 C35 2.852(5) . ?
U2 O17 1.763(4) . ?
U2 O12 1.764(4) . ?
U2 O4 2.456(4) . ?
U2 O13 2.456(4) . ?
U2 O3 2.467(4) . ?
U2 O7 2.467(4) . ?
U2 O6 2.497(4) . ?
U2 O5 2.500(4) . ?
U2 C33 2.831(5) . ?
U2 C43 2.850(6) . ?
U2 C39 2.853(6) . ?
Zn3 N5 2.146(5) . ?
Zn3 N4 2.158(5) . ?
Zn3 N6 2.161(5) . ?
Zn3 N1 2.164(5) . ?
Zn3 N3 2.176(5) . ?
Zn3 N2 2.199(5) . ?
S1 C47 1.716(6) . ?
S1 C50 1.716(5) . ?
S2 C46 1.706(6) . ?
S2 C38 1.714(5) . ?
S3 C45 1.708(6) . ?
S3 C37 1.710(5) . ?
S4 C26 1.714(10) . ?
S4 C5 1.733(11) . ?
O1 C35 1.257(7) . ?
O2 C35 1.274(7) . ?
O3 C33 1.256(7) . ?
O4 C33 1.274(7) . ?
O5 C39 1.261(7) . ?
O6 C43 1.252(6) . ?
O7 C39 1.258(7) . ?
O8 C34 1.249(7) . ?
O9 C40 1.248(7) . ?
O10 C40 1.265(7) . ?
O11 C34 1.272(7) . ?
O13 C43 1.269(7) . ?
O16 C6 1.197(12) . ?
O18 C6 1.325(11) . ?
O20 C62 1.208(17) . ?
O19 C62 1.325(15) . ?
N1 C3 1.327(8) . ?
N1 C58 1.358(7) . ?
N2 C11 1.333(8) . ?
N2 C16 1.358(8) . ?
N3 C56 1.322(8) . ?
N3 C42 1.367(8) . ?
N4 C10 1.340(8) . ?
N4 C36 1.351(8) . ?
N5 C20 1.339(8) . ?
N5 C17 1.354(8) . ?
N6 C13 1.322(8) . ?
N6 C49 1.347(7) . ?
C1 C41 1.371(13) . ?
C1 C26 1.378(12) . ?
C2 C4 1.410(11) . ?
C2 C42 1.410(8) . ?
C2 C29 1.416(11) . ?
C3 C54 1.378(10) . ?
C4 C57 1.334(11) . ?
C5 C41 1.334(13) . ?
C5 C62 1.471(17) . ?
C6 C26 1.456(13) . ?
C7 C55 1.364(10) . ?
C7 C10 1.390(9) . ?
C8 C37 1.358(8) . ?
C8 C18 1.397(8) . ?
C9 C30 1.334(11) . ?
C9 C21 1.434(10) . ?
C11 C52 1.396(11) . ?
C12 C27 1.399(9) . ?
C12 C49 1.417(8) . ?
C12 C30 1.423(10) . ?
C13 C25 1.413(9) . ?
C14 C54 1.344(11) . ?
C14 C15 1.406(11) . ?
C15 C58 1.405(9) . ?
C15 C59 1.447(10) . ?
C16 C23 1.416(9) . ?
C16 C36 1.447(8) . ?
C17 C21 1.399(8) . ?
C17 C49 1.447(8) . ?
C18 C45 1.379(8) . ?
C19 C47 1.339(8) . ?
C19 C24 1.402(8) . ?
C20 C22 1.395(10) . ?
C21 C32 1.405(10) . ?
C22 C32 1.359(11) . ?
C23 C28 1.401(10) . ?
C23 C31 1.414(10) . ?
C24 C50 1.346(8) . ?
C25 C27 1.358(10) . ?
C28 C52 1.356(12) . ?
C29 C59 1.312(11) . ?
C31 C53 1.346(10) . ?
C33 C50 1.468(7) 1_554 ?
C34 C46 1.491(7) 1_445 ?
C35 C47 1.480(7) . ?
C36 C51 1.396(8) . ?
C37 C40 1.479(8) . ?
C38 C44 1.364(8) . ?
C38 C43 1.468(8) . ?
C39 C45 1.476(8) . ?
C42 C58 1.423(9) . ?
C44 C48 1.417(8) . ?
C46 C48 1.362(7) . ?
C46 C34 1.491(7) 1_665 ?
C50 C33 1.468(7) 1_556 ?
C51 C55 1.423(9) . ?
C51 C53 1.424(10) . ?
C56 C57 1.391(10) . ?
