#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/37/2013754.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2013754
loop_
_publ_author_name
'Salmon, Lionel'
'Thuéry, Pierre'
'Ephritikhine, Michel'
'Masci, Bernardo'
_publ_section_title
;Bis{bis[5-tert-butyl-2-oxido-3-(1-pyridiniomethyl)phenyl]methane}dioxouranium
 bis(trifluoromethanesulfonate) pyridine disolvate: a uranyl bis(diphenoxide)
 complex resulting from homooxacalixarene cleavage
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m27
_journal_page_last               m29
_journal_paper_doi               10.1107/S0108270103027513
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'[U O2 (C33 H38 N2 O2)2] (C F3 O3 S)2 , 2C5 H5 N'
_chemical_formula_moiety         'C66 H76 N4 O6 U 2+ ,2C F3 O3 S - , 2C5 H5 N'
_chemical_formula_sum            'C78 H86 F6 N6 O12 S2 U'
_chemical_formula_weight         1715.68
_chemical_name_systematic
;
Bis{bis[5-tert-butyl-2-oxido-3-(1-pyridiniomethyl)phenyl]methane}dioxouranium
bis(trifluoromethanesulfonate) pyridine disolvate
;
_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           SHELXL97
_cell_angle_alpha                102.472(6)
_cell_angle_beta                 106.903(6)
_cell_angle_gamma                94.800(6)
_cell_formula_units_Z            1
_cell_length_a                   10.7189(9)
_cell_length_b                   11.1479(13)
_cell_length_c                   17.0975(16)
_cell_measurement_reflns_used    13391
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.54
_cell_volume                     1885.0(3)
_computing_cell_refinement       EvalCCD
_computing_data_collection       'EvalCCD (Duisenberg et al., 2003)'
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.089
_diffrn_reflns_av_sigmaI/netI    0.149
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13391
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.288
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.54
_refine_diff_density_min         -2.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     481
_refine_ls_number_reflns         6934
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.087
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0328P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.087
_refine_ls_wR_factor_ref         0.096
_reflns_number_gt                5444
_reflns_number_total             6934
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fa1040.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2013754
_cod_database_fobs_code          2013754
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
U 1.0000 0.5000 0.5000 0.01041(11) Uani d S 1 . . U
O1 1.0676(3) 0.4168(3) 0.3900(2) 0.0123(8) Uani d . 1 . . O
O2 0.9008(3) 0.6317(3) 0.4274(2) 0.0123(8) Uani d . 1 . . O
O3 0.8479(3) 0.3940(3) 0.4549(2) 0.0115(8) Uani d . 1 . . O
N1 0.9121(4) 0.1470(4) 0.3543(3) 0.0105(10) Uani d . 1 . . N
N2 0.5670(4) 0.6292(4) 0.4057(3) 0.0096(10) Uani d . 1 . . N
C1 0.9924(5) 0.2594(5) 0.2609(3) 0.0097(12) Uani d . 1 . . C
C2 1.0222(5) 0.3862(5) 0.3058(3) 0.0115(12) Uani d . 1 . . C
C3 1.0089(5) 0.4771(5) 0.2585(3) 0.0114(12) Uani d . 1 . . C
C4 0.9699(5) 0.4384(5) 0.1714(3) 0.0127(12) Uani d . 1 . . C
H4 0.9641 0.4991 0.1413 0.015 Uiso calc R 1 . . H
C5 0.9386(5) 0.3140(5) 0.1257(3) 0.0133(13) Uani d . 1 . . C
C6 0.9517(5) 0.2257(5) 0.1734(3) 0.0130(12) Uani d . 1 . . C
H6 0.9326 0.1417 0.1455 0.016 Uiso calc R 1 . . H
C7 0.8939(6) 0.2796(5) 0.0294(3) 0.0195(14) Uani d . 1 . . C
C8 0.7809(6) 0.3475(6) -0.0053(4) 0.0256(15) Uani d . 1 . . C
H8A 0.7063 0.3218 0.0109 0.038 Uiso calc R 1 . . H
H8B 0.7567 0.3277 -0.0658 0.038 Uiso calc R 1 . . H
H8C 0.8084 0.4355 0.0171 0.038 Uiso calc R 1 . . H
C9 1.0096(6) 0.3156(6) -0.0010(4) 0.0296(16) Uani d . 1 . . C
H9A 0.9802 0.2971 -0.0616 0.044 Uiso calc R 1 . . H
H9B 1.0791 0.2692 0.0176 0.044 Uiso calc R 1 . . H
H9C 1.0418 0.4030 0.0218 0.044 Uiso calc R 1 . . H
C10 0.8443(8) 0.1388(6) -0.0080(4) 0.0397(18) Uani d . 1 . . C
H10A 0.7699 0.1151 0.0090 0.067 Uiso calc R 1 . . H
H10B 0.9137 0.0932 0.0123 0.067 Uiso calc R 1 . . H
H10C 0.8183 0.1204 -0.0685 0.067 Uiso calc R 1 . . H
C11 1.0353(5) 0.6151(5) 0.3038(3) 0.0111(12) Uani d . 1 . . C
H11A 1.0833 0.6254 0.3631 0.013 Uiso calc R 1 . . H
H11B 1.0907 0.6598 0.2802 0.013 Uiso calc R 1 . . H
C12 0.9091(5) 0.6715(5) 0.2964(3) 0.0099(12) Uani d . 1 . . C
C13 0.8485(5) 0.6754(5) 0.3596(3) 0.0078(11) Uani d . 1 . . C
C14 0.7318(5) 0.7288(5) 0.3504(3) 0.0091(12) Uani d . 1 . . C
C15 0.6783(5) 0.7712(5) 0.2791(3) 0.0107(12) Uani d . 1 . . C
H15 0.6015 0.8061 0.2743 0.013 Uiso calc R 1 . . H
C16 0.7338(5) 0.7640(5) 0.2146(3) 0.0096(12) Uani d . 1 . . C
C17 0.8516(5) 0.7152(5) 0.2275(3) 0.0109(12) Uani d . 1 . . C
H17 0.8939 0.7122 0.1869 0.013 Uiso calc R 1 . . H
C18 0.6720(5) 0.8006(5) 0.1310(3) 0.0135(13) Uani d . 1 . . C
C19 0.6329(6) 0.6834(5) 0.0582(3) 0.0215(14) Uani d . 1 . . C
H19A 0.5685 0.6262 0.0662 0.032 Uiso calc R 1 . . H
H19B 0.7095 0.6452 0.0569 0.032 Uiso calc R 1 . . H
H19C 0.5962 0.7053 0.0059 0.032 Uiso calc R 1 . . H
C20 0.7717(6) 0.8914(5) 0.1156(4) 0.0199(14) Uani d . 1 . . C
H20A 0.7323 0.9118 0.0630 0.030 Uiso calc R 1 . . H
H20B 0.8483 0.8538 0.1133 0.030 Uiso calc R 1 . . H
H20C 0.7970 0.9659 0.1607 0.030 Uiso calc R 1 . . H
C21 0.5499(5) 0.8610(5) 0.1314(3) 0.0191(14) Uani d . 1 . . C
H21A 0.4834 0.8027 0.1366 0.029 Uiso calc R 1 . . H
H21B 0.5165 0.8853 0.0796 0.029 Uiso calc R 1 . . H
H21C 0.5727 0.9330 0.1782 0.029 Uiso calc R 1 . . H
C22 1.0116(5) 0.1625(5) 0.3101(3) 0.0156(13) Uani d . 1 . . C
H22A 1.0087 0.0833 0.2719 0.019 Uiso calc R 1 . . H
H22B 1.0988 0.1841 0.3518 0.019 Uiso calc R 1 . . H
C23 0.7839(5) 0.1447(5) 0.3147(3) 0.0156(13) Uani d . 1 . . C
H23 0.7579 0.1598 0.2613 0.019 Uiso calc R 1 . . H
C24 0.6898(5) 0.1201(5) 0.3521(4) 0.0147(13) Uani d . 1 . . C
H24 0.6006 0.1152 0.3234 0.018 Uiso calc R 1 . . H
C25 0.7301(5) 0.1030(5) 0.4329(4) 0.0156(13) Uani d . 1 . . C
H25 0.6684 0.0883 0.4598 0.019 Uiso calc R 1 . . H
C26 0.8632(5) 0.1079(5) 0.4733(3) 0.0149(13) Uani d . 1 . . C
H26 0.8919 0.0968 0.5277 0.018 Uiso calc R 1 . . H
C27 0.9526(5) 0.1294(5) 0.4324(3) 0.0133(12) Uani d . 1 . . C
H27 1.0420 0.1317 0.4592 0.016 Uiso calc R 1 . . H
C28 0.6676(5) 0.7416(5) 0.4187(3) 0.0097(12) Uani d . 1 . . C
H28A 0.6244 0.8148 0.4203 0.012 Uiso calc R 1 . . H
H28B 0.7354 0.7540 0.4729 0.012 Uiso calc R 1 . . H
C29 0.6002(5) 0.5153(5) 0.3915(3) 0.0139(13) Uani d . 1 . . C
H29 0.6831 0.5057 0.3864 0.017 Uiso calc R 1 . . H
C30 0.5136(5) 0.4123(5) 0.3842(3) 0.0163(13) Uani d . 1 . . C
H30 0.5385 0.3337 0.3755 0.020 Uiso calc R 1 . . H
C31 0.3907(5) 0.4258(5) 0.3900(3) 0.0161(13) Uani d . 1 . . C
H31 0.3306 0.3569 0.3844 0.019 Uiso calc R 1 . . H
C32 0.3576(5) 0.5433(6) 0.4042(4) 0.0197(14) Uani d . 1 . . C
H32 0.2745 0.5539 0.4085 0.024 Uiso calc R 1 . . H
C33 0.4464(5) 0.6452(5) 0.4120(3) 0.0149(13) Uani d . 1 . . C
H33 0.4236 0.7245 0.4215 0.018 Uiso calc R 1 . . H
S 0.33942(13) 1.01717(13) 0.37917(9) 0.0139(3) Uani d . 1 . . S
O4 0.4118(4) 1.1382(3) 0.3915(3) 0.0257(10) Uani d . 1 . . O
O5 0.4192(4) 0.9245(4) 0.4012(2) 0.0252(10) Uani d . 1 . . O
O6 0.2238(4) 1.0181(4) 0.4055(2) 0.0235(10) Uani d . 1 . . O
F1 0.1907(5) 0.8577(4) 0.2408(3) 0.0635(13) Uani d U 1 . . F
F2 0.2045(3) 1.0451(4) 0.2305(2) 0.0411(10) Uani d U 1 . . F
F3 0.3672(3) 0.9471(3) 0.2296(2) 0.0338(9) Uani d . 1 . . F
C34 0.2720(6) 0.9630(6) 0.2643(4) 0.0244(15) Uani d . 1 . . C
N3 0.5516(6) 0.2339(6) 0.1749(4) 0.0473(17) Uani d . 1 . . N
C35 0.6116(8) 0.3440(8) 0.1833(4) 0.045(2) Uani d . 1 . . C
H35 0.7016 0.3534 0.1906 0.054 Uiso calc R 1 . . H
C36 0.5528(9) 0.4447(8) 0.1822(5) 0.054(2) Uani d U 1 . . C
H36 0.6013 0.5206 0.1870 0.064 Uiso calc R 1 . . H
C37 0.4240(9) 0.4369(8) 0.1742(5) 0.059(2) Uani d U 1 . . C
H37 0.3822 0.5068 0.1747 0.071 Uiso calc R 1 . . H
C38 0.3539(8) 0.3192(9) 0.1650(5) 0.060(2) Uani d U 1 . . C
H38 0.2642 0.3075 0.1585 0.072 Uiso calc R 1 . . H
C39 0.4256(8) 0.2230(8) 0.1663(5) 0.052(2) Uani d U 1 . . C
H39 0.3816 0.1446 0.1607 0.062 Uiso calc R 1 . . H
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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 U O2 . . 89.33(12) yes
O1 U O2 . 2_766 90.67(12) ?
O1 U O3 . . 90.75(14) yes
O2 U O3 . . 87.85(14) yes
O1 U O3 . 2_766 89.25(14) ?
O2 U O3 . 2_766 92.15(14) ?
O3 U O2 . 2_766 92.15(14) ?
O3 U O3 2_766 . 180.00 ?
O3 U O1 . 2_766 89.25(14) ?
O1 U O1 . 2_766 180.00 ?
O1 U O2 2_766 . 90.67(12) ?
O2 U O2 . 2_766 180.00 ?
C2 O1 U . . 139.0(3) ?
C13 O2 U . . 157.2(3) ?
C23 N1 C27 . . 120.7(5) ?
C23 N1 C22 . . 120.3(4) ?
C27 N1 C22 . . 118.9(4) ?
C29 N2 C33 . . 120.6(5) ?
C29 N2 C28 . . 119.7(4) ?
C33 N2 C28 . . 119.7(4) ?
C6 C1 C2 . . 120.7(5) ?
C6 C1 C22 . . 120.7(5) ?
C2 C1 C22 . . 118.6(5) ?
O1 C2 C1 . . 119.8(5) ?
O1 C2 C3 . . 122.1(5) ?
C1 C2 C3 . . 118.0(5) ?
C4 C3 C2 . . 118.9(5) ?
C4 C3 C11 . . 121.0(5) ?
C2 C3 C11 . . 120.1(5) ?
C3 C4 C5 . . 124.1(5) ?
C3 C4 H4 . . 117.9 ?
C5 C4 H4 . . 117.9 ?
C4 C5 C6 . . 116.1(5) ?
C4 C5 C7 . . 120.6(5) ?
C6 C5 C7 . . 123.3(5) ?
C1 C6 C5 . . 122.2(5) ?
C1 C6 H6 . . 118.9 ?
C5 C6 H6 . . 118.9 ?
C8 C7 C5 . . 110.6(5) ?
C8 C7 C9 . . 109.0(5) ?
C5 C7 C9 . . 109.6(5) ?
C8 C7 C10 . . 107.4(5) ?
C5 C7 C10 . . 111.8(5) ?
C9 C7 C10 . . 108.4(5) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C7 C9 H9A . . 109.5 ?
C7 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C7 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C7 C10 H10A . . 109.5 ?
C7 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C7 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C12 C11 C3 . . 112.7(4) ?
C12 C11 H11A . . 109.1 ?
C3 C11 H11A . . 109.1 ?
C12 C11 H11B . . 109.1 ?
C3 C11 H11B . . 109.1 ?
H11A C11 H11B . . 107.8 ?
C17 C12 C13 . . 119.6(5) ?
C17 C12 C11 . . 120.7(5) ?
C13 C12 C11 . . 119.7(4) ?
O2 C13 C12 . . 121.3(4) ?
O2 C13 C14 . . 120.8(5) ?
C12 C13 C14 . . 117.8(5) ?
C15 C14 C13 . . 119.8(5) ?
C15 C14 C28 . . 120.4(4) ?
C13 C14 C28 . . 119.8(4) ?
C16 C15 C14 . . 123.3(5) ?
C16 C15 H15 . . 118.4 ?
C14 C15 H15 . . 118.4 ?
C15 C16 C17 . . 115.3(5) ?
C15 C16 C18 . . 125.0(4) ?
C17 C16 C18 . . 119.6(5) ?
C12 C17 C16 . . 124.1(5) ?
C12 C17 H17 . . 118.0 ?
C16 C17 H17 . . 118.0 ?
C21 C18 C19 . . 108.8(5) ?
C21 C18 C20 . . 108.3(5) ?
C19 C18 C20 . . 108.4(5) ?
C21 C18 C16 . . 111.9(4) ?
C19 C18 C16 . . 108.7(4) ?
C20 C18 C16 . . 110.6(4) ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C18 C20 H20A . . 109.5 ?
C18 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C18 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C18 C21 H21A . . 109.5 ?
C18 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C18 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
N1 C22 C1 . . 114.6(4) ?
N1 C22 H22A . . 108.6 ?
C1 C22 H22A . . 108.6 ?
N1 C22 H22B . . 108.6 ?
C1 C22 H22B . . 108.6 ?
H22A C22 H22B . . 107.6 ?
N1 C23 C24 . . 120.8(5) ?
N1 C23 H23 . . 119.6 ?
C24 C23 H23 . . 119.6 ?
C23 C24 C25 . . 119.1(5) ?
C23 C24 H24 . . 120.5 ?
C25 C24 H24 . . 120.5 ?
C26 C25 C24 . . 119.2(5) ?
C26 C25 H25 . . 120.4 ?
C24 C25 H25 . . 120.4 ?
C27 C26 C25 . . 119.5(5) ?
C27 C26 H26 . . 120.3 ?
C25 C26 H26 . . 120.3 ?
N1 C27 C26 . . 120.7(5) ?
N1 C27 H27 . . 119.6 ?
C26 C27 H27 . . 119.6 ?
C14 C28 N2 . . 112.9(4) ?
C14 C28 H28A . . 109.0 ?
N2 C28 H28A . . 109.0 ?
C14 C28 H28B . . 109.0 ?
N2 C28 H28B . . 109.0 ?
H28A C28 H28B . . 107.8 ?
N2 C29 C30 . . 121.0(5) ?
N2 C29 H29 . . 119.5 ?
C30 C29 H29 . . 119.5 ?
C31 C30 C29 . . 119.6(5) ?
C31 C30 H30 . . 120.2 ?
C29 C30 H30 . . 120.2 ?
C30 C31 C32 . . 118.8(5) ?
C30 C31 H31 . . 120.6 ?
C32 C31 H31 . . 120.6 ?
C31 C32 C33 . . 120.6(5) ?
C31 C32 H32 . . 119.7 ?
C33 C32 H32 . . 119.7 ?
N2 C33 C32 . . 119.5(5) ?
N2 C33 H33 . . 120.3 ?
C32 C33 H33 . . 120.3 ?
O6 S O5 . . 115.3(2) ?
O6 S O4 . . 114.9(2) ?
O5 S O4 . . 115.2(3) ?
O6 S C34 . . 103.4(3) ?
O5 S C34 . . 102.7(3) ?
O4 S C34 . . 102.8(3) ?
F1 C34 F3 . . 108.5(5) ?
F1 C34 F2 . . 107.0(5) ?
F3 C34 F2 . . 106.4(5) ?
F1 C34 S . . 111.6(4) ?
F3 C34 S . . 111.3(4) ?
F2 C34 S . . 111.7(4) ?
C35 N3 C39 . . 116.9(7) ?
N3 C35 C36 . . 124.3(8) ?
N3 C35 H35 . . 117.8 ?
C36 C35 H35 . . 117.8 ?
C35 C36 C37 . . 120.2(8) ?
C35 C36 H36 . . 119.9 ?
C37 C36 H36 . . 119.9 ?
C36 C37 C38 . . 117.8(8) ?
C36 C37 H37 . . 121.1 ?
C38 C37 H37 . . 121.1 ?
C39 C38 C37 . . 116.2(8) ?
C39 C38 H38 . . 121.9 ?
C37 C38 H38 . . 121.9 ?
N3 C39 C38 . . 124.6(8) ?
N3 C39 H39 . . 117.7 ?
C38 C39 H39 . . 117.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
U O1 . 2.252(3) yes
U O2 . 2.260(3) yes
U O3 . 1.790(3) yes
O1 C2 . 1.334(6) ?
O2 C13 . 1.344(6) ?
N1 C23 . 1.340(6) ?
N1 C27 . 1.343(7) ?
N1 C22 . 1.493(6) ?
N2 C29 . 1.338(6) ?
N2 C33 . 1.351(6) ?
N2 C28 . 1.516(6) ?
C1 C6 . 1.386(7) ?
C1 C2 . 1.415(7) ?
C1 C22 . 1.499(7) ?
C2 C3 . 1.418(7) ?
C3 C4 . 1.382(7) ?
C3 C11 . 1.527(7) ?
C4 C5 . 1.396(7) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.399(7) ?
C5 C7 . 1.525(7) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.524(8) ?
C7 C9 . 1.533(8) ?
C7 C10 . 1.545(8) ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
C10 H10A . 0.9600 ?
C10 H10B . 0.9600 ?
C10 H10C . 0.9600 ?
C11 C12 . 1.523(7) ?
C11 H11A . 0.9700 ?
C11 H11B . 0.9700 ?
C12 C17 . 1.371(7) ?
C12 C13 . 1.409(7) ?
C13 C14 . 1.413(7) ?
C14 C15 . 1.386(7) ?
C14 C28 . 1.508(7) ?
C15 C16 . 1.388(7) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.394(7) ?
C16 C18 . 1.547(7) ?
C17 H17 . 0.9300 ?
C18 C21 . 1.523(7) ?
C18 C19 . 1.527(7) ?
C18 C20 . 1.528(8) ?
C19 H19A . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
C20 H20A . 0.9600 ?
C20 H20B . 0.9600 ?
C20 H20C . 0.9600 ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 H22A . 0.9700 ?
C22 H22B . 0.9700 ?
C23 C24 . 1.381(7) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.383(8) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.383(7) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.374(7) ?
C26 H26 . 0.9300 ?
C27 H27 . 0.9300 ?
C28 H28A . 0.9700 ?
C28 H28B . 0.9700 ?
C29 C30 . 1.375(7) ?
C29 H29 . 0.9300 ?
C30 C31 . 1.368(7) ?
C30 H30 . 0.9300 ?
C31 C32 . 1.374(8) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.376(8) ?
C32 H32 . 0.9300 ?
C33 H33 . 0.9300 ?
S O6 . 1.436(4) ?
S O5 . 1.439(4) ?
S O4 . 1.440(4) ?
S C34 . 1.825(6) ?
F1 C34 . 1.311(7) ?
F2 C34 . 1.339(7) ?
F3 C34 . 1.328(7) ?
N3 C35 . 1.296(9) ?
N3 C39 . 1.307(10) ?
C35 C36 . 1.334(10) ?
C35 H35 . 0.9300 ?
C36 C37 . 1.341(11) ?
C36 H36 . 0.9300 ?
C37 C38 . 1.410(12) ?
C37 H37 . 0.9300 ?
C38 C39 . 1.371(11) ?
C38 H38 . 0.9300 ?
C39 H39 . 0.9300 ?
