#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:07:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179232 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/52/4315292.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_4315292
loop_
_publ_author_name
'Peter Nockemann'
'Rik Van Deun'
'Ben Thijs'
'Diederik Huys'
'Evert Vanecht'
'Kristof Van Hecke'
'Luc Van Meervelt'
'Koen Binnemans'
_publ_section_title
;
 Uranyl Complexes of Carboxyl-Functionalized Ionic Liquids
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3351
_journal_page_last               3360
_journal_paper_doi               10.1021/ic902406h
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C28 H53 N4 O13 U2, 3(C2 F6 N1 O4 S2), H2 O'
_chemical_formula_sum            'C34 H55 F18 N7 O26 S6 U2'
_chemical_formula_weight         1988.33
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 118.361(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.861(2)
_cell_length_b                   13.264(2)
_cell_length_c                   16.692(3)
_cell_measurement_reflns_used    6448
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.28
_cell_measurement_theta_min      2.97
_cell_volume                     3285.0(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'SMART 6000'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'crossed G\"obel mirrors'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1410
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            30117
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    16.742
_exptl_absorpt_correction_T_max  0.187
_exptl_absorpt_correction_T_min  0.0647
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'WinGX - Version 1.70.01'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1916
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.508
_refine_diff_density_min         -1.279
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         5733
_refine_ls_number_restraints     652
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1007P)²+33.3567P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.1992
_reflns_number_gt                4092
_reflns_number_total             5733
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902406h_si_002.cif
_cod_data_source_block           wg184
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               4315292
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.2184(3) 0.6440(5) 0.3318(3) 0.0616(17) Uani 1 1 d . . .
C2 C 1.2821(4) 0.7202(6) 0.3994(4) 0.094(3) Uani 1 1 d . . .
H2A H 1.3416 0.6901 0.4303 0.113 Uiso 1 1 calc R . .
H2B H 1.2858 0.7777 0.3654 0.113 Uiso 1 1 calc R . .
C3 C 1.1658(5) 0.8018(7) 0.4310(5) 0.109(3) Uani 1 1 d U . .
H3A H 1.1649 0.8712 0.4121 0.131 Uiso 1 1 calc R . .
H3B H 1.1230 0.7631 0.3791 0.131 Uiso 1 1 calc R . .
C4 C 1.1430(6) 0.7962(8) 0.5083(6) 0.135(3) Uani 1 1 d U . .
H4A H 1.0798 0.7799 0.4854 0.162 Uiso 1 1 calc R . .
H4B H 1.1554 0.8600 0.5404 0.162 Uiso 1 1 calc R . .
C5 C 1.2029(6) 0.7125(8) 0.5719(6) 0.138(3) Uani 1 1 d U . .
H5A H 1.2378 0.7377 0.6335 0.166 Uiso 1 1 calc R . .
H5B H 1.1665 0.6562 0.5726 0.166 Uiso 1 1 calc R . .
C6 C 1.2630(5) 0.6811(7) 0.5344(4) 0.110(3) Uani 1 1 d U . .
H6A H 1.3243 0.6743 0.5833 0.132 Uiso 1 1 calc R . .
H6B H 1.2438 0.6164 0.5043 0.132 Uiso 1 1 calc R . .
C7 C 1.3281(6) 0.8399(6) 0.5225(5) 0.123(4) Uani 1 1 d U . .
H7A H 1.3230 0.8942 0.4823 0.184 Uiso 1 1 calc R . .
H7B H 1.3880 0.8125 0.5490 0.184 Uiso 1 1 calc R . .
H7C H 1.3164 0.8648 0.5699 0.184 Uiso 1 1 calc R . .
C8 C 0.8958(4) 0.4190(6) 0.0054(3) 0.0768(14) Uani 1 1 d U . .
C9 C 0.8421(3) 0.3700(5) 0.0434(3) 0.0727(13) Uani 1 1 d U . .
H9A H 0.8115 0.4221 0.0591 0.087 Uiso 1 1 calc R . .
H9B H 0.8831 0.3359 0.0993 0.087 Uiso 1 1 calc R . .
C10 C 0.7254(4) 0.2411(6) 0.0290(4) 0.0906(16) Uani 1 1 d U . .
H10A H 0.7613 0.1850 0.0654 0.109 Uiso 1 1 calc R . .
H10B H 0.7150 0.2876 0.0680 0.109 Uiso 1 1 calc R . .
C11 C 0.6390(4) 0.2054(6) -0.0466(5) 0.0961(16) Uani 1 1 d U . .
H11A H 0.5914 0.2116 -0.0299 0.115 Uiso 1 1 calc R . .
H11B H 0.6441 0.1349 -0.0591 0.115 Uiso 1 1 calc R . .
C12 C 0.6163(4) 0.2697(6) -0.1320(5) 0.0955(16) Uani 1 1 d U . .
H12A H 0.5607 0.3068 -0.1506 0.115 Uiso 1 1 calc R . .
H12B H 0.6098 0.2274 -0.1822 0.115 Uiso 1 1 calc R . .
C13 C 0.6969(4) 0.3430(6) -0.1032(5) 0.0886(16) Uani 1 1 d U . .
H13A H 0.7139 0.3493 -0.1510 0.106 Uiso 1 1 calc R . .
H13B H 0.6823 0.4093 -0.0894 0.106 Uiso 1 1 calc R . .
C14 C 0.8191(4) 0.2168(6) -0.0435(5) 0.100(3) Uani 1 1 d U . .
H14A H 0.7765 0.1668 -0.0812 0.150 Uiso 1 1 calc R . .
H14B H 0.8647 0.1854 0.0107 0.150 Uiso 1 1 calc R . .
H14C H 0.8466 0.2475 -0.0763 0.150 Uiso 1 1 calc R . .
C15 C 0.92073(13) 1.02692(16) 0.83235(13) 0.1457(7) Uani 1 1 d DU . .
C16 C 0.58721(13) 0.92946(16) 0.66725(13) 0.1648(7) Uani 1 1 d DU . .
C17 C 0.56780(18) 0.5224(2) 0.66700(16) 0.1912(8) Uani 0.50 1 d PDU . .
C18 C 0.41713(18) 0.4401(2) 0.32134(17) 0.2055(10) Uani 0.50 1 d PDU . .
N3A N 0.76257(16) 0.9430(4) 0.7843(3) 0.1151(9) Uani 0.591(5) 1 d PDU A 1
O8A O 0.8740(5) 0.8481(3) 0.7698(7) 0.1567(18) Uani 0.591(5) 1 d PDU A 1
O9A O 0.8089(6) 0.9931(5) 0.6625(2) 0.1310(16) Uani 0.591(5) 1 d PDU A 1
O10A O 0.6541(3) 1.0290(6) 0.8172(2) 0.1442(16) Uani 0.591(5) 1 d PDU A 1
O11A O 0.6737(4) 1.0963(3) 0.6910(3) 0.1541(16) Uani 0.591(5) 1 d PDU A 1
N3B N 0.74623(16) 1.0131(4) 0.7074(3) 0.1148(9) Uani 0.409(5) 1 d PDU A 2
O8B O 0.8356(6) 0.8561(3) 0.7956(4) 0.1451(16) Uani 0.409(5) 1 d PDU A 2
O9B O 0.8632(3) 0.9317(8) 0.6811(2) 0.1253(16) Uani 0.409(5) 1 d PDU A 2
O10B O 0.6987(7) 0.9780(5) 0.8344(2) 0.1361(17) Uani 0.409(5) 1 d PDU A 2
O11B O 0.6428(6) 1.1113(3) 0.7172(5) 0.1362(18) Uani 0.409(5) 1 d PDU A 2
F1A F 0.9082(3) 1.0419(5) 0.90344(19) 0.1625(15) Uani 0.653(6) 1 d PDU B 1
F2A F 0.9999(2) 0.9806(4) 0.8629(4) 0.1722(16) Uani 0.653(6) 1 d PDU B 1
F3A F 0.9265(4) 1.1128(3) 0.7964(3) 0.1822(16) Uani 0.653(6) 1 d PDU B 1
F1B F 0.9436(5) 0.9945(5) 0.9150(2) 0.1662(15) Uani 0.347(6) 1 d PDU B 2
F2B F 0.99139(18) 1.0297(7) 0.8191(3) 0.1704(17) Uani 0.347(6) 1 d PDU B 2
F3B F 0.8875(4) 1.1192(2) 0.8238(5) 0.1417(19) Uani 0.347(6) 1 d PDU B 2
F4A F 0.5096(2) 0.9788(4) 0.6296(5) 0.1808(18) Uani 0.530(6) 1 d PDU C 1
F5A F 0.6039(3) 0.8904(5) 0.6049(2) 0.1920(14) Uani 0.530(6) 1 d PDU C 1
F6A F 0.5765(3) 0.8549(3) 0.7146(3) 0.1722(13) Uani 0.530(6) 1 d PDU C 1
F4B F 0.5653(4) 0.9575(5) 0.5828(2) 0.1774(15) Uani 0.470(6) 1 d PDU C 2
F5B F 0.6192(4) 0.8367(2) 0.6775(5) 0.191(2) Uani 0.470(6) 1 d PDU C 2
F6B F 0.51535(18) 0.9354(7) 0.6776(3) 0.1974(17) Uani 0.470(6) 1 d PDU C 2
N1 N 1.2597(4) 0.7576(4) 0.4689(3) 0.0839(18) Uani 1 1 d U . .
N2 N 0.7722(3) 0.2944(4) -0.0186(3) 0.0719(11) Uani 1 1 d U . .
N4 N 0.4902(3) 0.5190(3) 0.4847(2) 0.1823(9) Uani 0.50 1 d PDU . .
O1 O 1.2181(2) 0.6416(3) 0.2562(2) 0.0781(14) Uani 1 1 d . . .
O2 O 1.1651(2) 0.5917(3) 0.3467(2) 0.0636(12) Uani 1 1 d . . .
O3 O 0.9714(3) 0.4478(4) 0.0622(3) 0.0920(13) Uani 1 1 d U . .
O4 O 1.1341(3) 0.5691(4) 0.0752(2) 0.0985(17) Uani 1 1 d . . .
O5 O 1.0000 0.4700(3) 0.2500 0.0533(14) Uani 1 2 d SD . .
H5C H 1.0000 0.4084(8) 0.2500 0.064 Uiso 1 2 d SD . .
O6 O 1.1469(2) 0.4241(3) 0.2144(3) 0.0805(13) Uani 1 1 d . . .
O7 O 1.0212(2) 0.6419(4) 0.1586(3) 0.0875(16) Uani 1 1 d . . .
O12 O 0.5575(5) 0.6829(2) 0.5730(6) 0.169(2) Uani 0.50 1 d PDU . .
O13 O 0.6465(2) 0.5394(5) 0.5668(3) 0.1553(13) Uani 0.50 1 d PDU . .
O14 O 0.58841(19) 0.4671(5) 0.4225(3) 0.1957(15) Uani 0.50 1 d PDU . .
O15 O 0.5066(4) 0.3371(3) 0.4711(3) 0.1872(17) Uani 0.50 1 d PDU . .
O16 O 1.0000 0.7375(5) 0.7500 0.118(4) Uani 1 2 d SD . .
H16 H 0.9737(2) 0.7691(16) 0.7723(3) 0.142 Uiso 1 1 d D . .
F7 F 0.5779(5) 0.4234(2) 0.6691(5) 0.1995(19) Uani 0.50 1 d PDU . .
F8 F 0.6352(3) 0.5593(5) 0.7420(3) 0.2070(17) Uani 0.50 1 d PDU . .
F9 F 0.49157(18) 0.5416(6) 0.6681(3) 0.1951(14) Uani 0.50 1 d PDU . .
F10 F 0.34253(18) 0.4377(7) 0.3282(3) 0.2191(16) Uani 0.50 1 d PDU . .
F11 F 0.4185(4) 0.3658(3) 0.2705(3) 0.2203(13) Uani 0.50 1 d PDU . .
F12 F 0.4196(4) 0.5269(3) 0.2836(3) 0.2208(15) Uani 0.50 1 d PDU . .
S1 S 0.83334(10) 0.94584(12) 0.74780(11) 0.1127(5) Uani 1 1 d DU A .
S2 S 0.67716(10) 1.01223(13) 0.74559(10) 0.1083(5) Uani 1 1 d DU A .
S3 S 0.56725(15) 0.57673(18) 0.56695(14) 0.1312(7) Uani 0.50 1 d PDU . .
S4 S 0.51446(17) 0.4315(2) 0.43464(16) 0.1773(10) Uani 0.50 1 d PDU . .
U1 U 1.083416(10) 0.533106(14) 0.186520(10) 0.05466(5) 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 '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
O2 C1 O1 121.6(4) . . ?
O2 C1 C2 123.0(5) . . ?
O1 C1 C2 115.3(5) . . ?
O2 C1 U1 61.3(2) . . ?
O1 C1 U1 60.6(2) . . ?
C2 C1 U1 169.5(4) . . ?
N1 C2 C1 117.2(6) . . ?
N1 C2 H2A 108.0 . . ?
C1 C2 H2A 108.0 . . ?
N1 C2 H2B 108.0 . . ?
C1 C2 H2B 108.0 . . ?
H2A C2 H2B 107.2 . . ?
C4 C3 N1 105.2(6) . . ?
C4 C3 H3A 110.7 . . ?
N1 C3 H3A 110.7 . . ?
C4 C3 H3B 110.7 . . ?
N1 C3 H3B 110.7 . . ?
H3A C3 H3B 108.8 . . ?
C3 C4 C5 106.0(9) . . ?
C3 C4 H4A 110.5 . . ?
C5 C4 H4A 110.5 . . ?
C3 C4 H4B 110.5 . . ?
C5 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
C6 C5 C4 105.6(8) . . ?
C6 C5 H5A 110.6 . . ?
C4 C5 H5A 110.6 . . ?
C6 C5 H5B 110.6 . . ?
C4 C5 H5B 110.6 . . ?
H5A C5 H5B 108.8 . . ?
N1 C6 C5 109.1(7) . . ?
N1 C6 H6A 109.9 . . ?
C5 C6 H6A 109.9 . . ?
N1 C6 H6B 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O3 C8 C9 115.2(5) . . ?
C8 C9 N2 115.6(5) . . ?
C8 C9 H9A 108.4 . . ?
N2 C9 H9A 108.4 . . ?
C8 C9 H9B 108.4 . . ?
N2 C9 H9B 108.4 . . ?
H9A C9 H9B 107.4 . . ?
C11 C10 N2 104.3(5) . . ?
C11 C10 H10A 110.9 . . ?
N2 C10 H10A 110.9 . . ?
C11 C10 H10B 110.9 . . ?
N2 C10 H10B 110.9 . . ?
H10A C10 H10B 108.9 . . ?
C10 C11 C12 108.8(6) . . ?
C10 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 . . ?
C10 C11 H11B 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C11 C12 C13 105.3(5) . . ?
C11 C12 H12A 110.7 . . ?
C13 C12 H12A 110.7 . . ?
C11 C12 H12B 110.7 . . ?
C13 C12 H12B 110.7 . . ?
H12A C12 H12B 108.8 . . ?
N2 C13 C12 104.1(6) . . ?
N2 C13 H13A 110.9 . . ?
C12 C13 H13A 110.9 . . ?
N2 C13 H13B 110.9 . . ?
C12 C13 H13B 110.9 . . ?
H13A C13 H13B 108.9 . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F2B C15 F3A 68.1(5) . . ?
F2B C15 F1A 134.1(3) . . ?
F3A C15 F1A 111.1(4) . . ?
F2B C15 F1B 110.4(4) . . ?
F3A C15 F1B 135.6(4) . . ?
F2B C15 F3B 109.1(5) . . ?
F1A C15 F3B 73.6(5) . . ?
F1B C15 F3B 108.2(5) . . ?
F3A C15 F2A 107.3(4) . . ?
F1A C15 F2A 106.6(4) . . ?
F1B C15 F2A 73.0(5) . . ?
F3B C15 F2A 139.8(4) . . ?
F2B C15 S1 110.5(3) . . ?
F3A C15 S1 111.4(2) . . ?
F1A C15 S1 111.7(3) . . ?
F1B C15 S1 110.2(3) . . ?
F3B C15 S1 108.4(2) . . ?
F2A C15 S1 108.5(3) . . ?
F6B C16 F5A 134.0(3) . . ?
F6B C16 F5B 112.8(5) . . ?
F5A C16 F5B 60.3(5) . . ?
F5A C16 F4A 110.9(4) . . ?
F5B C16 F4A 140.6(4) . . ?
F6B C16 F4B 108.4(4) . . ?
F5A C16 F4B 47.4(4) . . ?
F5B C16 F4B 106.8(5) . . ?
F4A C16 F4B 69.1(5) . . ?
F6B C16 F6A 64.5(4) . . ?
F5A C16 F6A 108.6(4) . . ?
F5B C16 F6A 52.7(5) . . ?
F4A C16 F6A 105.5(4) . . ?
F4B C16 F6A 142.2(4) . . ?
F6B C16 S2 112.1(3) . . ?
F5A C16 S2 112.9(3) . . ?
F5B C16 S2 108.5(3) . . ?
F4A C16 S2 109.9(3) . . ?
F4B C16 S2 108.0(3) . . ?
F6A C16 S2 108.8(2) . . ?
F9 C17 F8 108.7(4) . . ?
F9 C17 F7 107.7(5) . . ?
F8 C17 F7 107.5(4) . . ?
F9 C17 S3 110.9(3) . . ?
F8 C17 S3 110.5(3) . . ?
F7 C17 S3 111.3(4) . . ?
F11 C18 F10 110.5(5) . . ?
F11 C18 F12 109.4(4) . . ?
F10 C18 F12 108.1(5) . . ?
F11 C18 S4 109.9(3) . . ?
F10 C18 S4 109.5(3) . . ?
F12 C18 S4 109.4(3) . . ?
S2 N3A S1 122.9(3) . . ?
S1 N3B S2 122.9(3) . . ?
C2 N1 C6 114.9(6) . . ?
C2 N1 C3 114.2(5) . . ?
C6 N1 C3 103.9(6) . . ?
C2 N1 C7 107.4(6) . . ?
C6 N1 C7 107.7(5) . . ?
C3 N1 C7 108.4(6) . . ?
C14 N2 C9 107.9(4) . . ?
C14 N2 C13 110.9(5) . . ?
C9 N2 C13 112.8(5) . . ?
C14 N2 C10 107.6(6) . . ?
C9 N2 C10 112.0(5) . . ?
C13 N2 C10 105.6(4) . . ?
S3 N4 S4 120.2(3) . . ?
C1 O1 U1 93.0(3) . . ?
C1 O2 U1 92.4(3) . . ?
C8 O3 U1 160.0(5) . . ?
U1 O5 H5C 111.49(10) . . ?
O8B S1 O9A 147.7(4) . . ?
O9A S1 O8A 122.0(6) . . ?
O8B S1 O9B 113.5(6) . . ?
O9A S1 O9B 47.5(5) . . ?
O8A S1 O9B 77.2(7) . . ?
O8B S1 N3B 119.1(4) . . ?
O9A S1 N3B 63.5(4) . . ?
O8A S1 N3B 149.5(4) . . ?
O9B S1 N3B 110.0(3) . . ?
O8B S1 N3A 65.6(4) . . ?
O9A S1 N3A 119.0(4) . . ?
O8A S1 N3A 103.7(5) . . ?
O9B S1 N3A 154.8(3) . . ?
N3B S1 N3A 57.0(3) . . ?
O8B S1 C15 105.2(3) . . ?
O9A S1 C15 104.9(3) . . ?
O8A S1 C15 102.9(3) . . ?
O9B S1 C15 103.0(3) . . ?
N3B S1 C15 104.1(2) . . ?
N3A S1 C15 101.3(2) . . ?
O10B S2 O11A 146.0(3) . . ?
O10B S2 O11B 120.2(5) . . ?
O11A S2 O10A 117.7(4) . . ?
O11B S2 O10A 84.6(5) . . ?
O10B S2 N3A 69.7(5) . . ?
O11A S2 N3A 118.3(4) . . ?
O11B S2 N3A 145.9(5) . . ?
O10A S2 N3A 107.8(3) . . ?
O10B S2 N3B 123.6(5) . . ?
O11A S2 N3B 63.1(4) . . ?
O11B S2 N3B 96.9(5) . . ?
O10A S2 N3B 151.7(2) . . ?
N3A S2 N3B 57.2(3) . . ?
O10B S2 C16 105.6(3) . . ?
O11A S2 C16 104.2(2) . . ?
O11B S2 C16 104.4(3) . . ?
O10A S2 C16 103.2(3) . . ?
N3A S2 C16 103.4(2) . . ?
N3B S2 C16 103.8(2) . . ?
O13 S3 O12 118.9(5) . . ?
O13 S3 N4 102.4(3) . . ?
O12 S3 N4 117.9(3) . . ?
O13 S3 C17 105.6(3) . . ?
O12 S3 C17 106.1(4) . . ?
N4 S3 C17 104.6(2) . . ?
O15 S4 O14 127.8(4) . . ?
O15 S4 N4 108.5(4) . . ?
O14 S4 N4 106.9(4) . . ?
O15 S4 C18 106.1(3) . . ?
O14 S4 C18 104.3(2) . . ?
N4 S4 C18 99.8(2) . . ?
O7 U1 O6 179.4(2) . . ?
O7 U1 O5 90.1(2) . . ?
O6 U1 O5 90.42(19) . . ?
O7 U1 O3 91.94(18) . . ?
O6 U1 O3 88.29(17) . . ?
O5 U1 O3 79.51(14) . . ?
O7 U1 O4 91.1(2) . . ?
O6 U1 O4 88.4(2) . . ?
O5 U1 O4 160.62(11) . . ?
O3 U1 O4 81.12(16) . . ?
O7 U1 O1 86.81(17) . . ?
O6 U1 O1 92.73(16) . . ?
O5 U1 O1 128.88(12) . . ?
O3 U1 O1 151.55(17) . . ?
O4 U1 O1 70.50(14) . . ?
O7 U1 O2 89.09(17) . . ?
O6 U1 O2 90.91(16) . . ?
O5 U1 O2 76.32(11) . . ?
O3 U1 O2 155.81(17) . . ?
O4 U1 O2 123.04(13) . . ?
O1 U1 O2 52.64(14) . . ?
O7 U1 C1 86.26(17) . . ?
O6 U1 C1 93.49(17) . . ?
O5 U1 C1 102.42(13) . . ?
O3 U1 C1 177.35(17) . . ?
O4 U1 C1 96.96(15) . . ?
O1 U1 C1 26.46(16) . . ?
O2 U1 C1 26.25(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
C1 O2 1.251(7) . ?
C1 O1 1.261(7) . ?
C1 C2 1.516(8) . ?
C1 U1 2.825(5) . ?
C2 N1 1.466(10) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.514(15) . ?
C3 N1 1.517(10) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.536(13) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.482(15) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 N1 1.473(10) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N1 1.531(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 O3 1.233(6) . ?
C8 C9 1.480(9) . ?
C9 N2 1.519(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.480(8) . ?
C10 N2 1.533(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.546(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.550(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N2 1.522(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N2 1.473(10) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 F2B 1.311(5) . ?
C15 F3A 1.313(4) . ?
C15 F1A 1.315(4) . ?
C15 F1B 1.316(4) . ?
C15 F3B 1.325(4) . ?
C15 F2A 1.332(4) . ?
C15 S1 1.829(2) . ?
C16 F6B 1.305(4) . ?
C16 F5A 1.308(5) . ?
C16 F5B 1.322(4) . ?
C16 F4A 1.324(4) . ?
C16 F4B 1.330(4) . ?
C16 F6A 1.331(5) . ?
C16 S2 1.825(2) . ?
C17 F9 1.319(5) . ?
C17 F8 1.321(4) . ?
C17 F7 1.323(4) . ?
C17 S3 1.815(4) . ?
C18 F11 1.308(5) . ?
C18 F10 1.317(5) . ?
C18 F12 1.322(5) . ?
C18 S4 1.826(3) . ?
N3A S2 1.565(4) . ?
N3A S1 1.577(4) . ?
O8A S1 1.430(4) . ?
O9A S1 1.426(5) . ?
O10A S2 1.439(5) . ?
O11A S2 1.423(5) . ?
N3B S1 1.571(4) . ?
N3B S2 1.571(5) . ?
O8B S1 1.424(5) . ?
O9B S1 1.435(5) . ?
O10B S2 1.423(5) . ?
O11B S2 1.424(4) . ?
N4 S3 1.569(4) . ?
N4 S4 1.593(5) . ?
O1 U1 2.464(4) . ?
O2 U1 2.481(3) . ?
O3 U1 2.331(4) . ?
O4 U1 2.433(5) . ?
O5 U1 2.2841(16) . ?
O5 H5C 0.818(12) . ?
O6 U1 1.726(4) . ?
O7 U1 1.714(4) . ?
O12 S3 1.427(4) . ?
O13 S3 1.426(5) . ?
O14 S4 1.435(5) . ?
O15 S4 1.425(5) . ?
O16 H16 0.817(12) . ?
