#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/37/7103744.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_7103744
loop_
_publ_author_name
'Jean-Claude Berthet'
'Michel Ephritikhine'
'Martine Nierlich'
_publ_section_title
;
A novel coordination geometry for the uranyl ion. 
Rhombohedral uranium environment in [UO2(OTf)2(bpy)2] and [UO2(phen)3][OTf]2
;
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/b303255h
_journal_year                    2003
_chemical_formula_sum            'C59.5 H43.5 F6 N9.5 O8.5 S2 U'
_chemical_formula_weight         1443.69
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 118.34(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.859(7)
_cell_length_b                   12.269(3)
_cell_length_c                   29.128(6)
_cell_measurement_reflns_used    33199
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     11279(4)
_computing_cell_refinement       'DENZO(Otwinowski& Minor,1997)'
_computing_data_collection       'DENZO(Otwinowski& Minor,1997)'
_computing_data_reduction        'DENZO(Otwinowski& Minor,1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick,1997)'
_computing_publication_material  'SHELXTL (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1990)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_sigmaI/netI    0.1144
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            33199
_diffrn_reflns_theta_full        24.74
_diffrn_reflns_theta_max         24.74
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    3.039
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5704
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.928
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         9433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.933
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0490P)²+106.0426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1075
_refine_ls_wR_factor_ref         0.1306
_reflns_number_gt                6026
_reflns_number_total             9433
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303255h.txt
_cod_data_source_block           struc
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C59.50 H43.50 F6 N9.50 O8.50 S2 U'
_cod_database_code               7103744
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
U U 0.846686(10) 0.76245(2) 0.310052(13) 0.02632(12) Uani 1 1 d . . .
S1 S 0.88534(10) 0.9594(3) 0.63838(14) 0.0736(11) Uani 1 1 d . . .
S2 S 0.87302(9) 0.5517(2) 0.01145(11) 0.0467(7) Uani 1 1 d . . .
F1 F 0.9088(4) 0.7561(7) 0.6424(5) 0.163(5) Uani 1 1 d . . .
F2 F 0.9366(3) 0.8667(8) 0.6111(3) 0.109(3) Uani 1 1 d . . .
F3 F 0.9589(3) 0.8637(5) 0.6935(3) 0.075(2) Uani 1 1 d . . .
F4 F 0.9121(2) 0.3676(5) 0.0504(3) 0.072(2) Uani 1 1 d . . .
F5 F 0.9505(2) 0.5093(5) 0.0834(3) 0.068(2) Uani 1 1 d . . .
F6 F 0.9021(2) 0.4653(5) 0.1043(3) 0.070(2) Uani 1 1 d . . .
O1 O 0.84586(19) 0.9048(4) 0.3143(2) 0.0302(15) Uani 1 1 d . . .
O2 O 0.84964(19) 0.6198(4) 0.3085(3) 0.0317(15) Uani 1 1 d . . .
O3 O 0.9080(3) 1.0602(7) 0.6439(4) 0.084(3) Uani 1 1 d . . .
O4 O 0.8777(3) 0.9361(8) 0.6822(4) 0.094(4) Uani 1 1 d . . .
O5 O 0.8504(3) 0.9366(12) 0.5880(4) 0.146(6) Uani 1 1 d . . .
O6 O 0.8741(2) 0.6549(5) 0.0357(3) 0.0495(19) Uani 1 1 d . . .
O7 O 0.8343(2) 0.4885(7) -0.0058(3) 0.074(3) Uani 1 1 d . . .
O8 O 0.8904(2) 0.5560(6) -0.0241(3) 0.053(2) Uani 1 1 d . . .
O9 O 1.0000 0.653(3) 0.2500 0.30(3) Uani 1 2 d S . .
N1 N 0.7810(2) 0.8252(5) 0.2238(3) 0.0276(18) Uani 1 1 d . . .
N2 N 0.8470(2) 0.7240(6) 0.2225(3) 0.0309(17) Uani 1 1 d . . .
N3 N 0.9169(2) 0.8302(6) 0.3130(3) 0.035(2) Uani 1 1 d . . .
N4 N 0.9182(2) 0.7112(5) 0.3924(3) 0.0291(18) Uani 1 1 d . . .
N5 N 0.8389(3) 0.7918(6) 0.3927(3) 0.041(2) Uani 1 1 d . . .
N6 N 0.7768(2) 0.6974(5) 0.3072(3) 0.0273(18) Uani 1 1 d . . .
N7 N 0.7122(3) 0.4213(6) 0.6437(4) 0.045(2) Uani 1 1 d . . .
N8 N 0.7863(3) 0.5382(6) 0.6925(4) 0.042(2) Uani 1 1 d . . .
N9 N 0.8898(4) 0.7390(11) 0.8364(6) 0.101(4) Uani 1 1 d . . .
C1 C 0.7494(3) 0.8782(7) 0.2249(4) 0.031(2) Uani 1 1 d . . .
H1B H 0.7504 0.8888 0.2571 0.038 Uiso 1 1 calc R . .
C2 C 0.7143(3) 0.9195(7) 0.1803(4) 0.037(2) Uani 1 1 d . . .
H2B H 0.6919 0.9529 0.1826 0.045 Uiso 1 1 calc R . .
C3 C 0.7141(3) 0.9089(7) 0.1335(4) 0.043(3) Uani 1 1 d . . .
H3B H 0.6913 0.9352 0.1033 0.052 Uiso 1 1 calc R . .
C4 C 0.7485(3) 0.8581(7) 0.1305(3) 0.035(2) Uani 1 1 d . . .
C5 C 0.7505(4) 0.8439(8) 0.0831(4) 0.051(3) Uani 1 1 d . . .
H5B H 0.7288 0.8711 0.0521 0.061 Uiso 1 1 calc R . .
C6 C 0.7836(3) 0.7914(8) 0.0830(4) 0.044(3) Uani 1 1 d . . .
H6B H 0.7845 0.7845 0.0518 0.053 Uiso 1 1 calc R . .
C7 C 0.8171(3) 0.7462(7) 0.1294(3) 0.040(2) Uani 1 1 d . . .
C8 C 0.8518(4) 0.6901(8) 0.1316(4) 0.048(3) Uani 1 1 d . . .
H8C H 0.8546 0.6824 0.1016 0.057 Uiso 1 1 calc R . .
C9 C 0.8815(4) 0.6467(9) 0.1772(5) 0.055(3) Uani 1 1 d . . .
H9B H 0.9039 0.6057 0.1788 0.066 Uiso 1 1 calc R . .
C10 C 0.8771(3) 0.6659(8) 0.2217(4) 0.046(3) Uani 1 1 d . . .
H10A H 0.8970 0.6350 0.2530 0.055 Uiso 1 1 calc R . .
C11 C 0.8155(3) 0.7615(7) 0.1764(3) 0.030(2) Uani 1 1 d . . .
C12 C 0.7806(3) 0.8167(7) 0.1769(4) 0.032(2) Uani 1 1 d . . .
C13 C 0.9169(3) 0.8934(8) 0.2777(4) 0.050(3) Uani 1 1 d . . .
H13A H 0.8908 0.9113 0.2498 0.060 Uiso 1 1 calc R . .
C14 C 0.9534(4) 0.9381(9) 0.2776(5) 0.068(4) Uani 1 1 d . . .
H14A H 0.9515 0.9828 0.2508 0.081 Uiso 1 1 calc R . .
C15 C 0.9907(4) 0.9120(11) 0.3184(5) 0.078(5) Uani 1 1 d . . .
H15A H 1.0155 0.9372 0.3193 0.094 Uiso 1 1 calc R . .
C16 C 0.9936(3) 0.8484(9) 0.3597(5) 0.056(3) Uani 1 1 d . . .
C17 C 1.0332(3) 0.8165(10) 0.4032(5) 0.067(4) Uani 1 1 d . . .
H17A H 1.0585 0.8390 0.4047 0.081 Uiso 1 1 calc R . .
C18 C 1.0340(3) 0.7553(9) 0.4413(4) 0.054(3) Uani 1 1 d . . .
H18A H 1.0599 0.7368 0.4695 0.065 Uiso 1 1 calc R . .
C19 C 0.9953(3) 0.7171(8) 0.4395(4) 0.040(2) Uani 1 1 d . . .
C20 C 0.9952(3) 0.6513(8) 0.4783(5) 0.051(3) Uani 1 1 d . . .
H20A H 1.0204 0.6318 0.5073 0.061 Uiso 1 1 calc R . .
C21 C 0.9568(3) 0.6152(8) 0.4729(4) 0.048(3) Uani 1 1 d . . .
H21A H 0.9560 0.5705 0.4982 0.057 Uiso 1 1 calc R . .
C22 C 0.9193(3) 0.6464(7) 0.4291(4) 0.037(2) Uani 1 1 d . . .
H22A H 0.8938 0.6201 0.4257 0.045 Uiso 1 1 calc R . .
C23 C 0.9564(3) 0.7450(7) 0.3967(3) 0.033(2) Uani 1 1 d . . .
C24 C 0.9555(3) 0.8094(7) 0.3559(4) 0.039(3) Uani 1 1 d . . .
C25 C 0.8676(3) 0.8486(8) 0.4337(4) 0.048(3) Uani 1 1 d . . .
H25A H 0.8899 0.8819 0.4314 0.058 Uiso 1 1 calc R . .
C26 C 0.8649(5) 0.8594(10) 0.4800(5) 0.069(4) Uani 1 1 d . . .
H26A H 0.8847 0.9000 0.5079 0.083 Uiso 1 1 calc R . .
C27 C 0.8321(5) 0.8079(12) 0.4827(5) 0.076(4) Uani 1 1 d . . .
H27A H 0.8312 0.8104 0.5141 0.091 Uiso 1 1 calc R . .
C28 C 0.8005(4) 0.7529(9) 0.4416(4) 0.050(3) Uani 1 1 d . . .
C29 C 0.7646(5) 0.7031(10) 0.4427(6) 0.067(4) Uani 1 1 d . . .
H29A H 0.7626 0.7019 0.4733 0.080 Uiso 1 1 calc R . .
C30 C 0.7339(5) 0.6583(9) 0.3986(6) 0.068(4) Uani 1 1 d . . .
H30A H 0.7102 0.6291 0.3993 0.082 Uiso 1 1 calc R . .
C31 C 0.7362(4) 0.6539(8) 0.3517(5) 0.046(3) Uani 1 1 d . . .
C32 C 0.7050(4) 0.6101(7) 0.3059(6) 0.054(3) Uani 1 1 d . . .
H32A H 0.6804 0.5829 0.3050 0.065 Uiso 1 1 calc R . .
C33 C 0.7095(3) 0.6058(7) 0.2617(5) 0.052(3) Uani 1 1 d . . .
H33A H 0.6885 0.5768 0.2307 0.062 Uiso 1 1 calc R . .
C34 C 0.7468(3) 0.6470(6) 0.2656(4) 0.036(2) Uani 1 1 d . . .
H34A H 0.7514 0.6388 0.2369 0.043 Uiso 1 1 calc R . .
C35 C 0.7728(3) 0.6987(6) 0.3517(4) 0.033(2) Uani 1 1 d . . .
C36 C 0.8053(3) 0.7509(7) 0.3963(4) 0.040(2) Uani 1 1 d . . .
C37 C 0.6763(4) 0.3673(9) 0.6189(6) 0.067(4) Uani 1 1 d . . .
H37A H 0.6628 0.3454 0.6378 0.080 Uiso 1 1 calc R . .
C38 C 0.6570(4) 0.3404(10) 0.5652(7) 0.083(5) Uani 1 1 d . . .
H38A H 0.6322 0.2993 0.5499 0.099 Uiso 1 1 calc R . .
C39 C 0.6753(5) 0.3759(10) 0.5363(6) 0.079(5) Uani 1 1 d . . .
H39A H 0.6630 0.3610 0.5008 0.095 Uiso 1 1 calc R . .
C40 C 0.7136(4) 0.4359(8) 0.5612(4) 0.057(3) Uani 1 1 d . . .
C41 C 0.7347(6) 0.4732(10) 0.5327(5) 0.073(4) Uani 1 1 d . . .
H41A H 0.7227 0.4596 0.4971 0.088 Uiso 1 1 calc R . .
C42 C 0.7711(5) 0.5270(10) 0.5566(6) 0.071(4) Uani 1 1 d . . .
H42A H 0.7843 0.5493 0.5373 0.085 Uiso 1 1 calc R . .
C43 C 0.7909(4) 0.5519(8) 0.6118(5) 0.049(3) Uani 1 1 d . . .
C44 C 0.8288(4) 0.6114(9) 0.6396(6) 0.062(4) Uani 1 1 d . . .
H44A H 0.8432 0.6357 0.6222 0.075 Uiso 1 1 calc R . .
C45 C 0.8447(4) 0.6341(9) 0.6906(6) 0.059(3) Uani 1 1 d . . .
H45A H 0.8695 0.6744 0.7085 0.071 Uiso 1 1 calc R . .
C46 C 0.8224(4) 0.5943(9) 0.7158(5) 0.058(3) Uani 1 1 d . . .
H46A H 0.8337 0.6080 0.7513 0.069 Uiso 1 1 calc R . .
C47 C 0.7707(3) 0.5169(7) 0.6410(4) 0.040(3) Uani 1 1 d . . .
C48 C 0.7308(3) 0.4570(7) 0.6150(4) 0.040(3) Uani 1 1 d . . .
C49 C 0.9210(5) 0.8583(12) 0.6459(6) 0.086(5) Uani 1 1 d . . .
C50 C 0.9110(4) 0.4705(9) 0.0649(4) 0.049(3) Uani 1 1 d . . .
C51 C 0.9110(5) 0.6563(14) 0.8683(6) 0.090(5) Uani 1 1 d . . .
H51A H 0.8991 0.6211 0.8866 0.108 Uiso 1 1 calc R . .
C52 C 0.9466(6) 0.6249(17) 0.8743(8) 0.132(8) Uani 1 1 d . . .
H52A H 0.9583 0.5602 0.8919 0.158 Uiso 1 1 calc R . .
C53 C 0.9682(8) 0.687(3) 0.8546(12) 0.240(18) Uani 1 1 d . . .
H53A H 0.9959 0.6699 0.8624 0.288 Uiso 1 1 calc R . .
C54 C 0.9482(7) 0.773(2) 0.8240(12) 0.197(13) Uani 1 1 d . . .
H54A H 0.9610 0.8137 0.8086 0.236 Uiso 1 1 calc R . .
C55 C 0.9098(5) 0.7973(14) 0.8163(8) 0.122(7) Uani 1 1 d . . .
H55A H 0.8963 0.8578 0.7959 0.146 Uiso 1 1 calc R . .
C56 C 1.0372(12) 1.000(3) 0.508(3) 0.178(13) Uani 1 1 d . . .
C57 C 1.010(3) 1.057(3) 0.466(2) 0.216(17) Uani 1 1 d . . .
C58 C 0.9660(17) 1.053(4) 0.4503(16) 0.21(2) Uani 1 1 d . . .
C59 C 1.0050(9) 0.578(3) 0.2123(13) 0.207(17) Uani 1 1 d . . .
H59A H 0.9852 0.5971 0.1765 0.249 Uiso 1 1 calc R . .
H59B H 1.0336 0.5808 0.2169 0.249 Uiso 1 1 calc R . .
C60 C 0.9960(15) 0.478(2) 0.2250(13) 0.43(5) Uani 1 1 d . . .
H60A H 0.9664 0.4600 0.2024 0.521 Uiso 1 1 calc R . .
H60B H 1.0132 0.4226 0.2200 0.521 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
O1 U O2 177.4(3) . . ?
O1 U N5 77.4(3) . . ?
O2 U N5 101.4(3) . . ?
O1 U N6 105.1(3) . . ?
O2 U N6 76.2(2) . . ?
N5 U N6 62.7(2) . . ?
O1 U N2 105.0(3) . . ?
O2 U N2 76.4(3) . . ?
N5 U N2 174.3(2) . . ?
N6 U N2 111.6(2) . . ?
O1 U N3 74.2(3) . . ?
O2 U N3 104.4(3) . . ?
N5 U N3 117.0(3) . . ?
N6 U N3 179.3(2) . . ?
N2 U N3 68.7(2) . . ?
O1 U N1 74.7(2) . . ?
O2 U N1 107.8(3) . . ?
N5 U N1 114.1(2) . . ?
N6 U N1 69.1(2) . . ?
N2 U N1 62.1(2) . . ?
N3 U N1 110.7(2) . . ?
O1 U N4 102.5(2) . . ?
O2 U N4 74.9(3) . . ?
N5 U N4 70.8(2) . . ?
N6 U N4 117.8(2) . . ?
N2 U N4 113.3(2) . . ?
N3 U N4 62.5(2) . . ?
N1 U N4 173.1(2) . . ?
O5 S1 O3 116.9(8) . . ?
O5 S1 O4 115.1(6) . . ?
O3 S1 O4 113.5(6) . . ?
O5 S1 C49 103.0(7) . . ?
O3 S1 C49 105.0(6) . . ?
O4 S1 C49 100.6(7) . . ?
O6 S2 O8 113.5(4) . . ?
O6 S2 O7 115.9(5) . . ?
O8 S2 O7 116.0(5) . . ?
O6 S2 C50 103.2(5) . . ?
O8 S2 C50 103.5(5) . . ?
O7 S2 C50 102.0(5) . . ?
C59 O9 C59 105(4) . 2_755 ?
C1 N1 C12 117.5(8) . . ?
C1 N1 U 120.9(6) . . ?
C12 N1 U 121.0(6) . . ?
C10 N2 C11 118.4(8) . . ?
C10 N2 U 120.4(7) . . ?
C11 N2 U 121.2(5) . . ?
C13 N3 C24 117.0(8) . . ?
C13 N3 U 122.1(7) . . ?
C24 N3 U 120.5(6) . . ?
C22 N4 C23 117.6(8) . . ?
C22 N4 U 121.7(6) . . ?
C23 N4 U 120.6(5) . . ?
C25 N5 C36 117.1(9) . . ?
C25 N5 U 121.8(7) . . ?
C36 N5 U 121.0(6) . . ?
C34 N6 C35 117.8(8) . . ?
C34 N6 U 121.3(6) . . ?
C35 N6 U 120.0(6) . . ?
C37 N7 C48 117.5(11) . . ?
C46 N8 C47 116.9(10) . . ?
C55 N9 C51 117.7(13) . . ?
N1 C1 C2 123.9(10) . . ?
C3 C2 C1 117.7(10) . . ?
C2 C3 C4 120.7(9) . . ?
C12 C4 C3 116.2(9) . . ?
C12 C4 C5 119.9(10) . . ?
C3 C4 C5 123.9(9) . . ?
C6 C5 C4 120.5(10) . . ?
C5 C6 C7 121.9(10) . . ?
C8 C7 C11 118.0(9) . . ?
C8 C7 C6 124.5(9) . . ?
C11 C7 C6 117.5(9) . . ?
C9 C8 C7 120.3(10) . . ?
C8 C9 C10 117.5(10) . . ?
N2 C10 C9 124.5(10) . . ?
N2 C11 C7 120.9(8) . . ?
N2 C11 C12 118.2(8) . . ?
C7 C11 C12 120.9(8) . . ?
N1 C12 C4 123.8(9) . . ?
N1 C12 C11 117.0(8) . . ?
C4 C12 C11 119.2(9) . . ?
N3 C13 C14 125.8(10) . . ?
C15 C14 C13 116.0(11) . . ?
C14 C15 C16 122.2(11) . . ?
C15 C16 C24 116.8(10) . . ?
C15 C16 C17 123.4(10) . . ?
C24 C16 C17 119.6(10) . . ?
C18 C17 C16 120.7(10) . . ?
C17 C18 C19 120.9(9) . . ?
C20 C19 C23 118.5(9) . . ?
C20 C19 C18 122.3(9) . . ?
C23 C19 C18 119.2(9) . . ?
C21 C20 C19 118.8(10) . . ?
C20 C21 C22 119.4(9) . . ?
N4 C22 C21 123.3(9) . . ?
N4 C23 C19 122.2(8) . . ?
N4 C23 C24 117.8(7) . . ?
C19 C23 C24 120.0(8) . . ?
N3 C24 C16 122.0(9) . . ?
N3 C24 C23 118.6(8) . . ?
C16 C24 C23 119.4(9) . . ?
N5 C25 C26 122.1(12) . . ?
C27 C26 C25 117.7(12) . . ?
C26 C27 C28 123.5(12) . . ?
C27 C28 C36 114.1(11) . . ?
C27 C28 C29 124.5(12) . . ?
C36 C28 C29 121.4(11) . . ?
C30 C29 C28 119.2(12) . . ?
C29 C30 C31 122.7(12) . . ?
C32 C31 C30 123.9(12) . . ?
C32 C31 C35 118.4(11) . . ?
C30 C31 C35 117.7(12) . . ?
C33 C32 C31 121.2(10) . . ?
C32 C33 C34 116.7(11) . . ?
N6 C34 C33 125.0(10) . . ?
N6 C35 C36 117.5(8) . . ?
N6 C35 C31 120.4(10) . . ?
C36 C35 C31 122.0(10) . . ?
N5 C36 C28 125.1(10) . . ?
N5 C36 C35 118.0(9) . . ?
C28 C36 C35 116.9(9) . . ?
N7 C37 C38 124.1(13) . . ?
C39 C38 C37 118.7(13) . . ?
C38 C39 C40 118.9(13) . . ?
C48 C40 C39 118.2(13) . . ?
C48 C40 C41 120.7(12) . . ?
C39 C40 C41 121.1(13) . . ?
C42 C41 C40 120.8(12) . . ?
C41 C42 C43 121.9(12) . . ?
C44 C43 C47 116.0(11) . . ?
C44 C43 C42 125.3(12) . . ?
C47 C43 C42 118.6(12) . . ?
C45 C44 C43 122.0(12) . . ?
C44 C45 C46 117.2(12) . . ?
N8 C46 C45 124.8(12) . . ?
N8 C47 C43 123.0(10) . . ?
N8 C47 C48 117.2(9) . . ?
C43 C47 C48 119.7(10) . . ?
N7 C48 C40 122.5(10) . . ?
N7 C48 C47 119.3(10) . . ?
C40 C48 C47 118.2(11) . . ?
F1 C49 F2 104.7(11) . . ?
F1 C49 F3 104.5(14) . . ?
F2 C49 F3 100.6(11) . . ?
F1 C49 S1 118.4(12) . . ?
F2 C49 S1 113.0(12) . . ?
F3 C49 S1 113.7(9) . . ?
F6 C50 F4 106.5(8) . . ?
F6 C50 F5 108.1(9) . . ?
F4 C50 F5 106.1(9) . . ?
F6 C50 S2 112.2(8) . . ?
F4 C50 S2 111.8(8) . . ?
F5 C50 S2 111.8(7) . . ?
C52 C51 N9 121.9(16) . . ?
C51 C52 C53 120.0(18) . . ?
C54 C53 C52 118(2) . . ?
C55 C54 C53 119(2) . . ?
C54 C55 N9 122.6(17) . . ?
C57 C56 C58 134(3) . 5_776 ?
C56 C57 C58 118(4) . . ?
C57 C58 C56 106(4) . 5_776 ?
C60 C59 O9 103(4) . . ?
C60 C60 C59 109.7(19) 2_755 . ?
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
U O1 1.752(5) . ?
U O2 1.755(5) . ?
U N5 2.577(8) . ?
U N6 2.595(7) . ?
U N2 2.599(7) . ?
U N3 2.613(8) . ?
U N1 2.615(7) . ?
U N4 2.624(7) . ?
S1 O5 1.434(9) . ?
S1 O3 1.445(9) . ?
S1 O4 1.456(9) . ?
S1 C49 1.720(18) . ?
S2 O6 1.441(7) . ?
S2 O8 1.441(7) . ?
S2 O7 1.455(8) . ?
S2 C50 1.805(11) . ?
F1 C49 1.317(15) . ?
F2 C49 1.375(15) . ?
F3 C49 1.409(16) . ?
F4 C50 1.338(12) . ?
F5 C50 1.341(12) . ?
F6 C50 1.332(12) . ?
O9 C59 1.50(3) . ?
O9 C59 1.50(3) 2_755 ?
N1 C1 1.320(11) . ?
N1 C12 1.363(11) . ?
N2 C10 1.301(11) . ?
N2 C11 1.361(11) . ?
N3 C13 1.288(12) . ?
N3 C24 1.379(11) . ?
N4 C22 1.318(11) . ?
N4 C23 1.378(11) . ?
N5 C25 1.343(12) . ?
N5 C36 1.356(12) . ?
N6 C34 1.331(11) . ?
N6 C35 1.369(11) . ?
N7 C37 1.317(14) . ?
N7 C48 1.365(13) . ?
N8 C46 1.334(14) . ?
N8 C47 1.356(13) . ?
N9 C55 1.332(19) . ?
N9 C51 1.342(18) . ?
C1 C2 1.406(13) . ?
C2 C3 1.367(14) . ?
C3 C4 1.421(14) . ?
C4 C12 1.391(12) . ?
C4 C5 1.425(14) . ?
C5 C6 1.352(14) . ?
C6 C7 1.428(13) . ?
C7 C8 1.396(14) . ?
C7 C11 1.411(12) . ?
C8 C9 1.357(15) . ?
C9 C10 1.399(14) . ?
C11 C12 1.428(12) . ?
C13 C14 1.418(15) . ?
C14 C15 1.341(16) . ?
C15 C16 1.395(15) . ?
C16 C24 1.404(13) . ?
C16 C17 1.437(14) . ?
C17 C18 1.329(14) . ?
C18 C19 1.441(14) . ?
C19 C20 1.390(14) . ?
C19 C23 1.403(12) . ?
C20 C21 1.381(14) . ?
C21 C22 1.399(13) . ?
C23 C24 1.413(13) . ?
C25 C26 1.403(16) . ?
C26 C27 1.370(18) . ?
C27 C28 1.373(18) . ?
C28 C36 1.408(13) . ?
C28 C29 1.439(17) . ?
C29 C30 1.349(18) . ?
C30 C31 1.409(16) . ?
C31 C32 1.380(16) . ?
C31 C35 1.422(13) . ?
C32 C33 1.374(16) . ?
C33 C34 1.386(13) . ?
C35 C36 1.422(14) . ?
C37 C38 1.417(19) . ?
C38 C39 1.36(2) . ?
C39 C40 1.416(18) . ?
C40 C48 1.410(14) . ?
C40 C41 1.440(18) . ?
C41 C42 1.327(18) . ?
C42 C43 1.449(17) . ?
C43 C44 1.410(16) . ?
C43 C47 1.421(14) . ?
C44 C45 1.343(17) . ?
C45 C46 1.403(16) . ?
C47 C48 1.460(14) . ?
C51 C52 1.265(19) . ?
C52 C53 1.39(3) . ?
C53 C54 1.34(3) . ?
C54 C55 1.32(2) . ?
C56 C57 1.36(4) . ?
C56 C58 1.43(5) 5_776 ?
C57 C58 1.42(5) . ?
C58 C56 1.43(5) 5_776 ?
C59 C60 1.37(5) . ?
C60 C60 1.34(10) 2_755 ?
