#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:05:41 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178594 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/05/4070560.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_4070560
loop_
_publ_author_name
'Roger, Mathieu'
'Belkhiri, Lotfi'
'Arliguie, Thérèse'
'Thuéry, Pierre'
'Boucekkine, Abdou'
'Ephritikhine, Michel'
_publ_section_title
;
 Uranium and Lanthanide Complexes with the 2-Mercapto Benzothiazolate
 Ligand: Evidence for a Specific Covalent Binding Site in the
 Differentiation of Isostructural Lanthanide(III) and Actinide(III)
 Compounds
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              33
_journal_paper_doi               10.1021/om7007315
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C51 H67 K N3 O8 S6 U'
_chemical_formula_weight         1319.57
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.184(3)
_cell_angle_beta                 93.485(3)
_cell_angle_gamma                114.484(3)
_cell_formula_units_Z            2
_cell_length_a                   11.5158(5)
_cell_length_b                   12.3498(7)
_cell_length_c                   21.6525(12)
_cell_measurement_reflns_used    19266
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.07
_cell_volume                     2795.9(3)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD software (Nonius B.V., 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'φ scans'
_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  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            19266
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    3.254
_exptl_absorpt_correction_T_max  0.677
_exptl_absorpt_correction_T_min  0.418
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'program DELABS from PLATON (Spek, 2000)'
_exptl_crystal_colour            'translucent dark brown'
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1330
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.496
_refine_diff_density_min         -1.347
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         9766
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0445
_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)+(0.0185P)²+7.5811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                8260
_reflns_number_total             9766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om7007315-file002.cif
_cod_data_source_block           4
_cod_database_code               4070560
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
U U 0.36093(2) 0.12622(2) 0.252580(10) 0.02894(8) Uani 1 1 d . . .
K1 K 0.0000 0.5000 0.5000 0.0322(4) Uani 1 2 d S . .
K2 K 0.0000 0.5000 0.0000 0.0396(5) Uani 1 2 d S . .
S1A S 0.62795(15) 0.23235(15) 0.29895(7) 0.0350(3) Uani 1 1 d . . .
S2A S 0.74386(16) 0.07352(16) 0.24608(7) 0.0386(4) Uani 1 1 d . . .
N1A N 0.5440(5) 0.0960(5) 0.1953(2) 0.0315(11) Uani 1 1 d . . .
C1A C 0.6293(6) 0.1354(6) 0.2430(3) 0.0324(13) Uani 1 1 d . . .
C2A C 0.6755(6) -0.0039(6) 0.1765(3) 0.0361(14) Uani 1 1 d . . .
C3A C 0.5688(6) 0.0198(6) 0.1565(3) 0.0329(13) Uani 1 1 d . . .
C4A C 0.5017(6) -0.0310(6) 0.1001(3) 0.0390(15) Uani 1 1 d . . .
H4A H 0.4307 -0.0179 0.0863 0.047 Uiso 1 1 calc R . .
C5A C 0.5424(7) -0.1003(7) 0.0654(3) 0.0471(18) Uani 1 1 d . . .
H5A H 0.4986 -0.1328 0.0276 0.056 Uiso 1 1 calc R . .
C6A C 0.6469(7) -0.1236(7) 0.0851(3) 0.0460(17) Uani 1 1 d . . .
H6A H 0.6716 -0.1713 0.0606 0.055 Uiso 1 1 calc R . .
C7A C 0.7144(7) -0.0757(6) 0.1410(3) 0.0402(15) Uani 1 1 d . . .
H7A H 0.7841 -0.0911 0.1546 0.048 Uiso 1 1 calc R . .
S1B S 0.22624(16) -0.10903(16) 0.18718(7) 0.0390(4) Uani 1 1 d . . .
S2B S 0.29145(18) -0.28839(16) 0.26319(8) 0.0429(4) Uani 1 1 d . . .
N1B N 0.3681(5) -0.0649(5) 0.2943(2) 0.0349(12) Uani 1 1 d . . .
C1B C 0.2988(6) -0.1447(6) 0.2506(3) 0.0384(15) Uani 1 1 d . . .
C2B C 0.3820(6) -0.2377(6) 0.3332(3) 0.0386(15) Uani 1 1 d . . .
C3B C 0.4146(6) -0.1161(6) 0.3421(3) 0.0348(14) Uani 1 1 d . . .
C4B C 0.4876(6) -0.0534(6) 0.3953(3) 0.0393(15) Uani 1 1 d . . .
H4B H 0.5119 0.0281 0.4005 0.047 Uiso 1 1 calc R . .
C5B C 0.5222(6) -0.1171(7) 0.4398(3) 0.0422(16) Uani 1 1 d . . .
H5B H 0.5695 -0.0780 0.4758 0.051 Uiso 1 1 calc R . .
C6B C 0.4868(7) -0.2401(7) 0.4313(3) 0.0490(18) Uani 1 1 d . . .
H6B H 0.5109 -0.2812 0.4617 0.059 Uiso 1 1 calc R . .
C7B C 0.4162(7) -0.3006(7) 0.3779(3) 0.0495(18) Uani 1 1 d . . .
H7B H 0.3924 -0.3819 0.3723 0.059 Uiso 1 1 calc R . .
S1C S 0.35909(16) 0.19832(16) 0.38366(7) 0.0387(4) Uani 1 1 d . . .
S2C S 0.08873(16) 0.07222(16) 0.42606(7) 0.0378(4) Uani 1 1 d . . .
N1C N 0.1557(5) 0.0423(5) 0.3170(2) 0.0332(11) Uani 1 1 d . . .
C1C C 0.2032(6) 0.1026(6) 0.3697(3) 0.0353(14) Uani 1 1 d . . .
C2C C -0.0287(6) -0.0270(6) 0.3739(3) 0.0370(14) Uani 1 1 d . . .
C3C C 0.0250(6) -0.0312(6) 0.3181(3) 0.0335(14) Uani 1 1 d . . .
C4C C -0.0511(6) -0.1093(6) 0.2699(3) 0.0387(15) Uani 1 1 d . . .
H4C H -0.0165 -0.1139 0.2328 0.046 Uiso 1 1 calc R . .
C5C C -0.1790(7) -0.1796(7) 0.2785(3) 0.0432(16) Uani 1 1 d . . .
H5C H -0.2296 -0.2329 0.2471 0.052 Uiso 1 1 calc R . .
C6C C -0.2315(6) -0.1713(7) 0.3325(3) 0.0427(16) Uani 1 1 d . . .
H6C H -0.3182 -0.2171 0.3364 0.051 Uiso 1 1 calc R . .
C7C C -0.1587(7) -0.0960(6) 0.3819(3) 0.0422(16) Uani 1 1 d . . .
H7C H -0.1948 -0.0917 0.4186 0.051 Uiso 1 1 calc R . .
C1 C 0.4351(7) 0.3192(6) 0.1755(3) 0.0412(16) Uani 1 1 d . . .
C2 C 0.3281(7) 0.2298(6) 0.1436(3) 0.0376(15) Uani 1 1 d . . .
C3 C 0.2188(7) 0.2118(6) 0.1760(3) 0.0385(15) Uani 1 1 d . . .
C4 C 0.2590(7) 0.2899(6) 0.2278(3) 0.0397(15) Uani 1 1 d . . .
C5 C 0.3930(7) 0.3558(6) 0.2280(3) 0.0386(15) Uani 1 1 d . . .
C6 C 0.5704(7) 0.3718(8) 0.1556(4) 0.057(2) Uani 1 1 d . . .
H6D H 0.6293 0.3930 0.1915 0.086 Uiso 1 1 calc R . .
H6E H 0.5843 0.4415 0.1322 0.086 Uiso 1 1 calc R . .
H6F H 0.5835 0.3143 0.1304 0.086 Uiso 1 1 calc R . .
C7 C 0.3243(8) 0.1703(7) 0.0827(3) 0.0518(19) Uani 1 1 d . . .
H7D H 0.3047 0.2133 0.0498 0.078 Uiso 1 1 calc R . .
H7E H 0.2599 0.0901 0.0817 0.078 Uiso 1 1 calc R . .
H7F H 0.4061 0.1694 0.0774 0.078 Uiso 1 1 calc R . .
C8 C 0.0834(7) 0.1309(7) 0.1553(3) 0.0484(17) Uani 1 1 d . . .
H8A H 0.0495 0.1712 0.1265 0.073 Uiso 1 1 calc R . .
H8B H 0.0325 0.1094 0.1905 0.073 Uiso 1 1 calc R . .
H8C H 0.0815 0.0604 0.1356 0.073 Uiso 1 1 calc R . .
C9 C 0.1736(8) 0.3128(8) 0.2717(3) 0.053(2) Uani 1 1 d . . .
H9A H 0.1547 0.3774 0.2572 0.079 Uiso 1 1 calc R . .
H9B H 0.2165 0.3329 0.3122 0.079 Uiso 1 1 calc R . .
H9C H 0.0955 0.2425 0.2734 0.079 Uiso 1 1 calc R . .
C10 C 0.4754(9) 0.4562(7) 0.2735(4) 0.060(2) Uani 1 1 d . . .
H10A H 0.4750 0.5298 0.2596 0.090 Uiso 1 1 calc R . .
H10B H 0.5615 0.4624 0.2760 0.090 Uiso 1 1 calc R . .
H10C H 0.4419 0.4399 0.3136 0.090 Uiso 1 1 calc R . .
O1 O -0.0891(5) 0.3663(4) 0.3921(2) 0.0433(11) Uani 1 1 d . . .
O2 O 0.0488(5) 0.6091(5) 0.38579(19) 0.0436(11) Uani 1 1 d . . .
O3 O 0.0947(4) 0.7516(4) 0.4942(2) 0.0423(11) Uani 1 1 d . . .
O4 O -0.0048(5) 0.6821(5) 0.0737(2) 0.0545(13) Uani 1 1 d . . .
O5 O -0.1205(5) 0.4523(5) 0.1117(2) 0.0539(14) Uani 1 1 d . . .
O6 O -0.0733(5) 0.2730(5) 0.0467(3) 0.0558(13) Uani 1 1 d . . .
O7 O -0.2500(5) 0.4688(4) 0.4989(2) 0.0468(12) Uani 1 1 d . . .
O8 O 0.2535(6) 0.6087(7) 0.0382(3) 0.086(2) Uani 1 1 d DU B .
C11 C -0.0335(7) 0.4198(8) 0.3376(3) 0.056(2) Uani 1 1 d . . .
H11A H -0.0830 0.3719 0.3018 0.067 Uiso 1 1 calc R . .
H11B H 0.0527 0.4245 0.3375 0.067 Uiso 1 1 calc R . .
C12 C -0.0301(7) 0.5423(8) 0.3344(3) 0.053(2) Uani 1 1 d . . .
H12A H 0.0045 0.5787 0.2961 0.064 Uiso 1 1 calc R . .
H12B H -0.1156 0.5387 0.3359 0.064 Uiso 1 1 calc R . .
C13 C 0.0721(8) 0.7326(7) 0.3847(3) 0.0505(19) Uani 1 1 d . . .
H13A H -0.0077 0.7411 0.3866 0.061 Uiso 1 1 calc R . .
H13B H 0.1106 0.7672 0.3469 0.061 Uiso 1 1 calc R . .
C14 C 0.1591(7) 0.7931(6) 0.4388(4) 0.052(2) Uani 1 1 d . . .
H14A H 0.2346 0.7769 0.4392 0.062 Uiso 1 1 calc R . .
H14B H 0.1860 0.8785 0.4365 0.062 Uiso 1 1 calc R . .
C15 C 0.1739(8) 0.8062(7) 0.5476(4) 0.056(2) Uani 1 1 d . . .
H15A H 0.1968 0.8911 0.5479 0.067 Uiso 1 1 calc R . .
H15B H 0.2520 0.7941 0.5476 0.067 Uiso 1 1 calc R . .
C16 C 0.1056(8) 0.7540(7) 0.6040(4) 0.056(2) Uani 1 1 d . . .
H16A H 0.1547 0.7992 0.6406 0.067 Uiso 1 1 calc R . .
H16B H 0.0229 0.7575 0.6017 0.067 Uiso 1 1 calc R . .
C17 C -0.0881(7) 0.6542(9) 0.1227(4) 0.071(3) Uani 1 1 d . . .
H17A H -0.1751 0.6345 0.1064 0.085 Uiso 1 1 calc R . .
H17B H -0.0623 0.7218 0.1514 0.085 Uiso 1 1 calc R . .
C18 C -0.0806(9) 0.5503(10) 0.1548(4) 0.068(2) Uani 1 1 d U . .
H18A H 0.0065 0.5704 0.1711 0.082 Uiso 1 1 calc R . .
H18B H -0.1354 0.5294 0.1892 0.082 Uiso 1 1 calc R . .
C19 C -0.1222(9) 0.3452(10) 0.1389(4) 0.073(3) Uani 1 1 d . . .
H19A H -0.1783 0.3228 0.1727 0.088 Uiso 1 1 calc R . .
H19B H -0.0369 0.3582 0.1550 0.088 Uiso 1 1 calc R . .
C20 C -0.1690(8) 0.2496(9) 0.0899(5) 0.071(3) Uani 1 1 d . . .
H20A H -0.1877 0.1732 0.1084 0.085 Uiso 1 1 calc R . .
H20B H -0.2471 0.2466 0.0688 0.085 Uiso 1 1 calc R . .
C21 C -0.1117(9) 0.1826(8) -0.0006(5) 0.070(2) Uani 1 1 d . . .
H21A H -0.1904 0.1764 -0.0224 0.084 Uiso 1 1 calc R . .
H21B H -0.1274 0.1066 0.0177 0.084 Uiso 1 1 calc R . .
C22 C -0.0087(10) 0.2127(8) -0.0447(5) 0.074(3) Uani 1 1 d . . .
H22A H 0.0713 0.2233 -0.0225 0.088 Uiso 1 1 calc R . .
H22B H -0.0310 0.1486 -0.0754 0.088 Uiso 1 1 calc R . .
C23 C -0.2617(7) 0.5673(7) 0.5294(3) 0.0466(17) Uani 1 1 d . . .
H23A H -0.1930 0.6041 0.5612 0.056 Uiso 1 1 calc R . .
H23B H -0.3429 0.5412 0.5482 0.056 Uiso 1 1 calc R . .
C24 C -0.2540(7) 0.6520(7) 0.4794(3) 0.0467(17) Uani 1 1 d . . .
H24A H -0.1657 0.7026 0.4722 0.056 Uiso 1 1 calc R . .
H24B H -0.2975 0.7015 0.4895 0.056 Uiso 1 1 calc R . .
C25 C -0.3219(8) 0.5693(7) 0.4225(3) 0.0482(18) Uani 1 1 d . . .
H25A H -0.4076 0.5646 0.4141 0.058 Uiso 1 1 calc R . .
H25B H -0.2741 0.5969 0.3861 0.058 Uiso 1 1 calc R . .
C26 C -0.3258(7) 0.4488(7) 0.4416(3) 0.0456(17) Uani 1 1 d . . .
H26A H -0.4131 0.3928 0.4468 0.055 Uiso 1 1 calc R . .
H26B H -0.2911 0.4167 0.4102 0.055 Uiso 1 1 calc R . .
C27 C 0.2708(8) 0.6141(8) 0.1047(4) 0.066(2) Uani 1 1 d DU B .
H27A H 0.1905 0.5684 0.1229 0.079 Uiso 1 1 calc R . .
H27B H 0.3041 0.6958 0.1204 0.079 Uiso 1 1 calc R . .
C28 C 0.3652(12) 0.5612(11) 0.1191(5) 0.113(4) Uani 1 1 d DU . .
H28A H 0.3513 0.5242 0.1591 0.135 Uiso 1 1 calc R A 1
H28B H 0.4519 0.6227 0.1204 0.135 Uiso 1 1 calc R A 1
C29A C 0.3448(17) 0.4676(12) 0.0675(5) 0.074(4) Uani 0.514(17) 1 d PDU B 1
H29A H 0.4201 0.4527 0.0624 0.088 Uiso 0.514(17) 1 calc PR B 1
H29B H 0.2708 0.3934 0.0723 0.088 Uiso 0.514(17) 1 calc PR B 1
C29B C 0.4322(12) 0.5513(16) 0.0623(5) 0.060(4) Uani 0.486(17) 1 d PDU B 2
H29C H 0.5105 0.6213 0.0570 0.072 Uiso 0.486(17) 1 calc PR B 2
H29D H 0.4481 0.4801 0.0613 0.072 Uiso 0.486(17) 1 calc PR B 2
C30 C 0.3224(11) 0.5436(11) 0.0174(5) 0.108(4) Uani 1 1 d DU . .
H30A H 0.4042 0.5991 0.0040 0.130 Uiso 1 1 calc R B 1
H30B H 0.2747 0.4928 -0.0180 0.130 Uiso 1 1 calc R B 1
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'
K K 0.2009 0.2494 '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
N1B U N1C 78.30(16) . .
N1B U N1A 73.89(16) . .
N1C U N1A 150.83(16) . .
N1B U S1A 83.37(12) . .
N1C U S1A 128.07(11) . .
N1A U S1A 57.24(11) . .
N1B U S1B 57.20(12) . .
N1C U S1B 81.76(12) . .
N1A U S1B 75.95(11) . .
S1A U S1B 126.02(5) . .
N1B U S1C 86.86(12) . .
N1C U S1C 56.29(11) . .
N1A U S1C 129.45(11) . .
S1A U S1C 74.69(4) . .
S1B U S1C 130.41(5) . .
O7 K1 O7 180.000(1) . 2_566
O7 K1 O1 98.42(14) . 2_566
O7 K1 O1 81.58(14) 2_566 2_566
O7 K1 O1 81.58(14) . .
O7 K1 O1 98.42(14) 2_566 .
O1 K1 O1 180.000(1) 2_566 .
O7 K1 O2 83.90(14) . 2_566
O7 K1 O2 96.10(14) 2_566 2_566
O1 K1 O2 59.78(15) 2_566 2_566
O1 K1 O2 120.22(15) . 2_566
O7 K1 O2 96.10(14) . .
O7 K1 O2 83.90(14) 2_566 .
O1 K1 O2 120.22(15) 2_566 .
O1 K1 O2 59.78(15) . .
O2 K1 O2 180.000(1) 2_566 .
O7 K1 O3 86.51(14) . 2_566
O7 K1 O3 93.49(14) 2_566 2_566
O1 K1 O3 118.52(14) 2_566 2_566
O1 K1 O3 61.48(14) . 2_566
O2 K1 O3 59.99(14) 2_566 2_566
O2 K1 O3 120.01(14) . 2_566
O7 K1 O3 93.49(14) . .
O7 K1 O3 86.51(14) 2_566 .
O1 K1 O3 61.48(14) 2_566 .
O1 K1 O3 118.52(14) . .
O2 K1 O3 120.01(14) 2_566 .
O2 K1 O3 59.99(14) . .
O3 K1 O3 180.000(1) 2_566 .
O8 K2 O8 180.0 2_565 .
O8 K2 O4 99.06(17) 2_565 .
O8 K2 O4 80.94(17) . .
O8 K2 O4 80.94(17) 2_565 2_565
O8 K2 O4 99.06(17) . 2_565
O4 K2 O4 180.00(18) . 2_565
O8 K2 O6 77.37(18) 2_565 .
O8 K2 O6 102.63(18) . .
O4 K2 O6 119.73(17) . .
O4 K2 O6 60.27(17) 2_565 .
O8 K2 O6 102.63(18) 2_565 2_565
O8 K2 O6 77.37(18) . 2_565
O4 K2 O6 60.27(17) . 2_565
O4 K2 O6 119.73(17) 2_565 2_565
O6 K2 O6 180.0(2) . 2_565
O8 K2 O5 76.99(18) 2_565 .
O8 K2 O5 103.01(17) . .
O4 K2 O5 58.88(17) . .
O4 K2 O5 121.12(17) 2_565 .
O6 K2 O5 61.87(17) . .
O6 K2 O5 118.13(17) 2_565 .
O8 K2 O5 103.01(17) 2_565 2_565
O8 K2 O5 76.99(18) . 2_565
O4 K2 O5 121.12(17) . 2_565
O4 K2 O5 58.88(17) 2_565 2_565
O6 K2 O5 118.13(17) . 2_565
O6 K2 O5 61.87(17) 2_565 2_565
O5 K2 O5 180.0(3) . 2_565
C1A S1A U 78.5(2) . .
C2A S2A C1A 89.7(3) . .
C1A N1A C3A 111.9(5) . .
C1A N1A U 94.6(3) . .
C3A N1A U 144.0(4) . .
N1A C1A S1A 123.9(5) . .
N1A C1A S2A 114.0(4) . .
S1A C1A S2A 122.0(4) . .
C7A C2A C3A 121.3(6) . .
C7A C2A S2A 129.4(5) . .
C3A C2A S2A 109.3(5) . .
N1A C3A C4A 126.2(6) . .
N1A C3A C2A 115.0(5) . .
C4A C3A C2A 118.8(6) . .
C5A C4A C3A 119.1(6) . .
C4A C5A C6A 122.1(6) . .
C7A C6A C5A 120.2(6) . .
C6A C7A C2A 118.5(6) . .
C1B S1B U 78.4(2) . .
C2B S2B C1B 90.0(3) . .
C1B N1B C3B 111.8(6) . .
C1B N1B U 101.9(4) . .
C3B N1B U 146.3(4) . .
N1B C1B S1B 122.5(5) . .
N1B C1B S2B 113.7(5) . .
S1B C1B S2B 123.8(4) . .
C7B C2B C3B 120.8(7) . .
C7B C2B S2B 129.5(6) . .
C3B C2B S2B 109.7(5) . .
C2B C3B C4B 121.1(6) . .
C2B C3B N1B 114.6(6) . .
C4B C3B N1B 124.2(6) . .
C5B C4B C3B 117.7(7) . .
C4B C5B C6B 121.0(7) . .
C7B C6B C5B 120.6(7) . .
C2B C7B C6B 118.8(7) . .
C1C S1C U 79.7(2) . .
C2C S2C C1C 90.0(3) . .
C1C N1C C3C 112.2(5) . .
C1C N1C U 100.1(4) . .
C3C N1C U 147.7(4) . .
N1C C1C S1C 123.9(5) . .
N1C C1C S2C 113.5(5) . .
S1C C1C S2C 122.6(4) . .
C3C C2C C7C 121.3(6) . .
C3C C2C S2C 109.5(5) . .
C7C C2C S2C 129.2(5) . .
N1C C3C C2C 114.9(6) . .
N1C C3C C4C 125.6(6) . .
C2C C3C C4C 119.5(6) . .
C5C C4C C3C 119.0(6) . .
C6C C5C C4C 120.9(7) . .
C5C C6C C7C 121.9(6) . .
C6C C7C C2C 117.3(6) . .
C5 C1 C2 107.9(6) . .
C5 C1 C6 125.6(7) . .
C2 C1 C6 126.4(7) . .
C1 C2 C3 108.2(6) . .
C1 C2 C7 127.2(6) . .
C3 C2 C7 124.3(7) . .
C4 C3 C2 107.7(6) . .
C4 C3 C8 126.5(6) . .
C2 C3 C8 125.7(6) . .
C3 C4 C5 108.3(6) . .
C3 C4 C9 126.4(7) . .
C5 C4 C9 124.9(7) . .
C1 C5 C4 107.9(6) . .
C1 C5 C10 125.7(7) . .
C4 C5 C10 126.2(6) . .
C11 O1 C16 112.9(6) . 2_566
C11 O1 K1 116.8(4) . .
C16 O1 K1 115.1(4) 2_566 .
C12 O2 C13 112.9(6) . .
C12 O2 K1 116.0(4) . .
C13 O2 K1 116.8(4) . .
C15 O3 C14 111.9(6) . .
C15 O3 K1 110.3(4) . .
C14 O3 K1 111.1(4) . .
C22 O4 C17 113.0(7) 2_565 .
C22 O4 K2 117.2(5) 2_565 .
C17 O4 K2 119.6(5) . .
C18 O5 C19 113.3(7) . .
C18 O5 K2 115.5(5) . .
C19 O5 K2 112.2(5) . .
C21 O6 C20 111.7(7) . .
C21 O6 K2 112.8(5) . .
C20 O6 K2 111.1(5) . .
C26 O7 C23 105.3(5) . .
C26 O7 K1 120.4(4) . .
C23 O7 K1 111.6(4) . .
C30 O8 C27 105.8(5) . .
C30 O8 K2 111.6(6) . .
C27 O8 K2 110.9(5) . .
O1 C11 C12 109.5(6) . .
O2 C12 C11 107.0(6) . .
O2 C13 C14 107.7(5) . .
O3 C14 C13 109.4(6) . .
O3 C15 C16 109.7(6) . .
O1 C16 C15 109.3(6) 2_566 .
O4 C17 C18 107.6(7) . .
O5 C18 C17 108.8(6) . .
O5 C19 C20 108.0(7) . .
O6 C20 C19 109.2(7) . .
O6 C21 C22 109.3(7) . .
O4 C22 C21 108.5(7) 2_565 .
O7 C23 C24 104.8(5) . .
C23 C24 C25 103.3(6) . .
C26 C25 C24 103.6(6) . .
O7 C26 C25 106.9(6) . .
O8 C27 C28 104.8(5) . .
C27 C28 C29B 112.2(8) . .
C27 C28 C29A 107.2(8) . .
C30 C29A C28 93.0(8) . .
C30 C29B C28 93.7(7) . .
O8 C30 C29A 112.2(8) . .
O8 C30 C29B 113.6(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U N1B 2.562(5) .
U N1C 2.643(5) .
U N1A 2.662(5) .
U C5 2.762(6) .
U C4 2.766(7) .
U C2 2.767(6) .
U C3 2.768(6) .
U C1 2.775(7) .
U S1A 2.9081(16) .
U S1B 2.9704(17) .
U S1C 2.9758(15) .
K1 O7 2.740(5) .
K1 O7 2.740(5) 2_566
K1 O1 2.741(4) 2_566
K1 O1 2.741(4) .
K1 O2 2.795(4) 2_566
K1 O2 2.795(4) .
K1 O3 2.840(5) 2_566
K1 O3 2.840(5) .
K2 O8 2.731(7) 2_565
K2 O8 2.731(7) .
K2 O4 2.775(5) .
K2 O4 2.775(5) 2_565
K2 O6 2.784(5) .
K2 O6 2.784(5) 2_565
K2 O5 2.804(5) .
K2 O5 2.804(5) 2_565
S1A C1A 1.706(6) .
S2A C2A 1.739(6) .
S2A C1A 1.777(6) .
N1A C1A 1.320(8) .
N1A C3A 1.386(8) .
C2A C7A 1.394(9) .
C2A C3A 1.421(9) .
C3A C4A 1.400(9) .
C4A C5A 1.374(9) .
C5A C6A 1.392(10) .
C6A C7A 1.387(9) .
S1B C1B 1.717(7) .
S2B C2B 1.743(7) .
S2B C1B 1.764(7) .
N1B C1B 1.324(8) .
N1B C3B 1.404(8) .
C2B C7B 1.380(10) .
C2B C3B 1.398(9) .
C3B C4B 1.403(9) .
C4B C5B 1.387(9) .
C5B C6B 1.408(10) .
C6B C7B 1.391(11) .
S1C C1C 1.699(7) .
S2C C2C 1.743(7) .
S2C C1C 1.777(6) .
N1C C1C 1.317(8) .
N1C C3C 1.400(8) .
C2C C3C 1.402(9) .
C2C C7C 1.404(9) .
C3C C4C 1.403(9) .
C4C C5C 1.389(10) .
C5C C6C 1.373(9) .
C6C C7C 1.395(10) .
C1 C5 1.406(9) .
C1 C2 1.407(10) .
C1 C6 1.509(10) .
C2 C3 1.415(9) .
C2 C7 1.497(9) .
C3 C4 1.401(9) .
C3 C8 1.501(10) .
C4 C5 1.415(10) .
C4 C9 1.512(9) .
C5 C10 1.520(10) .
O1 C11 1.409(9) .
O1 C16 1.421(9) 2_566
O2 C12 1.413(9) .
O2 C13 1.435(9) .
O3 C15 1.408(9) .
O3 C14 1.431(8) .
O4 C22 1.398(11) 2_565
O4 C17 1.419(10) .
O5 C18 1.423(10) .
O5 C19 1.443(11) .
O6 C21 1.420(10) .
O6 C20 1.428(10) .
O7 C26 1.431(8) .
O7 C23 1.441(8) .
O8 C30 1.431(12) .
O8 C27 1.439(10) .
C11 C12 1.499(12) .
C13 C14 1.471(11) .
C15 C16 1.491(12) .
C16 O1 1.421(9) 2_566
C17 C18 1.493(14) .
C19 C20 1.484(14) .
C21 C22 1.495(14) .
C22 O4 1.398(11) 2_565
C23 C24 1.488(10) .
C24 C25 1.544(10) .
C25 C26 1.528(10) .
C27 C28 1.502(13) .
C28 C29B 1.522(5) .
C28 C29A 1.542(5) .
C29A C30 1.516(5) .
C29B C30 1.518(5) .
