#------------------------------------------------------------------------------
#$Date: 2025-08-20 19:06:18 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/21/4122193.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_4122193
loop_
_publ_author_name
'Schmidt, Anna-Corina'
'Heinemann, Frank W.'
'Lukens, Jr, Wayne W'
'Meyer, Karsten'
_publ_section_title
;
 Molecular and Electronic Structure of Dinuclear Uranium Bis-μ-Oxo
 Complexes with Diamond Core Structural Motifs.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11980
_journal_paper_doi               10.1021/ja504528n
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C46 H66 F3 N3 O7 S U, 2(C6 H6)'
_chemical_formula_sum            'C58 H78 F3 N3 O7 S U'
_chemical_formula_weight         1256.32
_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                 115.757(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.153(3)
_cell_length_b                   15.4977(11)
_cell_length_c                   25.339(2)
_cell_measurement_reflns_used    9658
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.84
_cell_measurement_theta_min      2.47
_cell_volume                     11371.9(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_measurement_method       'φ and ω 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  0.0531
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            114326
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.03
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    2.954
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2008'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5104
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.699
_refine_diff_density_min         -1.512
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         14411
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0341P)²+3.0958P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                11365
_reflns_number_total             14411
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja504528n_si_002.cif
_cod_data_source_block           acs1302
_cod_depositor_comments
'Adding full bibliography for 4122183--4122197.cif.'
_cod_original_cell_volume        11372.0(17)
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4122193
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
U1 U 0.206770(3) 0.939835(6) 0.239731(4) 0.01478(4) Uani 1 1 d .
S1 S 0.12490(2) 0.76288(4) 0.17407(3) 0.01787(14) Uani 1 1 d .
F1 F 0.04716(7) 0.80985(13) 0.08750(8) 0.0444(5) Uani 1 1 d .
F2 F 0.04714(7) 0.81596(14) 0.17214(10) 0.0500(6) Uani 1 1 d .
F3 F 0.04328(7) 0.69299(13) 0.13028(10) 0.0466(5) Uani 1 1 d .
O1 O 0.19389(6) 0.87915(12) 0.30576(8) 0.0179(4) Uani 1 1 d .
O2 O 0.15926(7) 1.03615(12) 0.21872(8) 0.0195(4) Uani 1 1 d .
O3 O 0.20167(7) 0.96395(12) 0.15331(8) 0.0191(4) Uani 1 1 d .
O4 O 0.23661(6) 0.84561(12) 0.23319(8) 0.0181(4) Uani 1 1 d .
O5 O 0.13827(7) 0.85449(12) 0.18219(8) 0.0207(4) Uani 1 1 d .
O6 O 0.13520(7) 0.71972(13) 0.13114(8) 0.0228(4) Uani 1 1 d .
O7 O 0.13600(7) 0.71644(13) 0.22754(8) 0.0252(5) Uani 1 1 d .
N1 N 0.28718(8) 0.91872(15) 0.33809(10) 0.0181(5) Uani 1 1 d .
N2 N 0.22879(8) 1.05956(14) 0.33337(10) 0.0186(5) Uani 1 1 d .
N3 N 0.27082(9) 1.05739(14) 0.25095(10) 0.0188(5) Uani 1 1 d .
C1 C 0.29707(10) 0.97057(19) 0.39189(12) 0.0219(6) Uani 1 1 d .
H1A H 0.3204 1.0152 0.3964 0.026 Uiso 1 1 calc R
H1B H 0.3101 0.9324 0.4267 0.026 Uiso 1 1 calc R
C2 C 0.25403(10) 1.01346(18) 0.38903(11) 0.0206(6) Uani 1 1 d .
H2A H 0.2336 0.9692 0.3935 0.025 Uiso 1 1 calc R
H2B H 0.2626 1.0547 0.4219 0.025 Uiso 1 1 calc R
C3 C 0.25650(10) 1.13461(18) 0.32954(12) 0.0205(6) Uani 1 1 d .
H3A H 0.2884 1.1296 0.3607 0.025 Uiso 1 1 calc R
H3B H 0.2430 1.1886 0.3363 0.025 Uiso 1 1 calc R
C4 C 0.25777(10) 1.13956(17) 0.27077(12) 0.0183(6) Uani 1 1 d .
H4A H 0.2269 1.1575 0.2410 0.022 Uiso 1 1 calc R
H4B H 0.2800 1.1849 0.2726 0.022 Uiso 1 1 calc R
C5 C 0.31895(10) 1.02970(18) 0.29288(12) 0.0196(6) Uani 1 1 d .
H5A H 0.3307 1.0693 0.3269 0.024 Uiso 1 1 calc R
H5B H 0.3394 1.0352 0.2731 0.024 Uiso 1 1 calc R
C6 C 0.32161(10) 0.93758(17) 0.31485(12) 0.0191(6) Uani 1 1 d .
H6A H 0.3166 0.8973 0.2823 0.023 Uiso 1 1 calc R
H6B H 0.3530 0.9270 0.3462 0.023 Uiso 1 1 calc R
C7 C 0.29103(10) 0.82565(18) 0.35415(12) 0.0216(6) Uani 1 1 d .
H7A H 0.3224 0.8150 0.3857 0.026 Uiso 1 1 calc R
H7B H 0.2879 0.7912 0.3197 0.026 Uiso 1 1 calc R
C8 C 0.25603(10) 0.79330(18) 0.37455(11) 0.0189(6) Uani 1 1 d .
C9 C 0.20899(10) 0.81635(18) 0.34757(11) 0.0189(6) Uani 1 1 d .
C10 C 0.17673(10) 0.77473(18) 0.36304(12) 0.0210(6) Uani 1 1 d .
C11 C 0.19367(11) 0.71029(19) 0.40599(12) 0.0240(7) Uani 1 1 d .
H11 H 0.1723 0.6803 0.4159 0.029 Uiso 1 1 calc R
C12 C 0.23979(11) 0.68791(19) 0.43471(12) 0.0254(7) Uani 1 1 d .
C13 C 0.27067(11) 0.73096(18) 0.41872(11) 0.0225(6) Uani 1 1 d .
H13 H 0.3026 0.7175 0.4385 0.027 Uiso 1 1 calc R
C14 C 0.12564(10) 0.7931(2) 0.33142(12) 0.0242(6) Uani 1 1 d .
H14A H 0.1096 0.7373 0.3178 0.029 Uiso 1 1 calc R
H14B H 0.1203 0.8273 0.2960 0.029 Uiso 1 1 calc R
C15 C 0.10173(11) 0.8410(2) 0.36440(14) 0.0280(7) Uani 1 1 d .
C16 C 0.12178(12) 0.9313(2) 0.38159(16) 0.0353(8) Uani 1 1 d .
H16A H 0.1082 0.9591 0.4052 0.053 Uiso 1 1 calc R
H16B H 0.1146 0.9655 0.3462 0.053 Uiso 1 1 calc R
H16C H 0.1553 0.9274 0.4044 0.053 Uiso 1 1 calc R
C17 C 0.05068(12) 0.8480(2) 0.32212(17) 0.0414(9) Uani 1 1 d .
H17A H 0.0344 0.8793 0.3410 0.062 Uiso 1 1 calc R
H17B H 0.0375 0.7900 0.3113 0.062 Uiso 1 1 calc R
H17C H 0.0474 0.8790 0.2868 0.062 Uiso 1 1 calc R
C18 C 0.10621(14) 0.7919(2) 0.41942(15) 0.0454(10) Uani 1 1 d .
H18A H 0.1388 0.7894 0.4478 0.068 Uiso 1 1 calc R
H18B H 0.0942 0.7332 0.4085 0.068 Uiso 1 1 calc R
H18C H 0.0885 0.8219 0.4370 0.068 Uiso 1 1 calc R
C19 C 0.25638(12) 0.6188(2) 0.48129(12) 0.0305(7) Uani 1 1 d .
H19A H 0.2703 0.6459 0.5201 0.046 Uiso 1 1 calc R
H19B H 0.2794 0.5828 0.4763 0.046 Uiso 1 1 calc R
H19C H 0.2302 0.5830 0.4778 0.046 Uiso 1 1 calc R
C20 C 0.18462(10) 1.0893(2) 0.33274(12) 0.0222(6) Uani 1 1 d .
H20A H 0.1914 1.1207 0.3696 0.027 Uiso 1 1 calc R
H20B H 0.1657 1.0383 0.3315 0.027 Uiso 1 1 calc R
C21 C 0.15714(10) 1.14695(18) 0.28193(12) 0.0198(6) Uani 1 1 d .
C22 C 0.14459(10) 1.11792(18) 0.22510(12) 0.0189(6) Uani 1 1 d .
C23 C 0.12012(10) 1.16944(19) 0.17613(12) 0.0204(6) Uani 1 1 d .
C24 C 0.10841(10) 1.25219(19) 0.18703(13) 0.0235(6) Uani 1 1 d .
H24 H 0.0926 1.2893 0.1546 0.028 Uiso 1 1 calc R
C25 C 0.11853(10) 1.28288(19) 0.24243(14) 0.0254(7) Uani 1 1 d .
C26 C 0.14362(10) 1.22964(19) 0.28993(13) 0.0236(6) Uani 1 1 d .
H26 H 0.1517 1.2500 0.3285 0.028 Uiso 1 1 calc R
C27 C 0.10514(10) 1.1397(2) 0.11404(12) 0.0240(6) Uani 1 1 d .
H27A H 0.1261 1.0931 0.1138 0.029 Uiso 1 1 calc R
H27B H 0.1085 1.1883 0.0908 0.029 Uiso 1 1 calc R
C28 C 0.05478(11) 1.1062(2) 0.08372(13) 0.0278(7) Uani 1 1 d .
C29 C 0.05096(13) 1.0237(2) 0.11446(14) 0.0389(8) Uani 1 1 d .
H29A H 0.0575 1.0369 0.1551 0.058 Uiso 1 1 calc R
H29B H 0.0733 0.9811 0.1138 0.058 Uiso 1 1 calc R
H29C H 0.0197 1.0002 0.0941 0.058 Uiso 1 1 calc R
C30 C 0.04430(13) 1.0883(2) 0.01997(14) 0.0391(8) Uani 1 1 d .
H30A H 0.0124 1.0680 -0.0011 0.059 Uiso 1 1 calc R
H30B H 0.0655 1.0439 0.0184 0.059 Uiso 1 1 calc R
H30C H 0.0483 1.1414 0.0017 0.059 Uiso 1 1 calc R
C31 C 0.01984(11) 1.1720(2) 0.08435(15) 0.0370(8) Uani 1 1 d .
H31A H -0.0115 1.1497 0.0618 0.055 Uiso 1 1 calc R
H31B H 0.0235 1.2261 0.0668 0.055 Uiso 1 1 calc R
H31C H 0.0250 1.1826 0.1249 0.055 Uiso 1 1 calc R
C32 C 0.10289(11) 1.3721(2) 0.25029(15) 0.0328(8) Uani 1 1 d .
H32A H 0.1285 1.4129 0.2603 0.049 Uiso 1 1 calc R
H32B H 0.0930 1.3709 0.2819 0.049 Uiso 1 1 calc R
H32C H 0.0770 1.3903 0.2137 0.049 Uiso 1 1 calc R
C33 C 0.27024(11) 1.08142(18) 0.19283(12) 0.0212(6) Uani 1 1 d .
H33A H 0.2415 1.1138 0.1695 0.025 Uiso 1 1 calc R
H33B H 0.2966 1.1205 0.2002 0.025 Uiso 1 1 calc R
C34 C 0.27302(10) 1.00657(18) 0.15751(11) 0.0203(6) Uani 1 1 d .
C35 C 0.23560(10) 0.94971(18) 0.13554(12) 0.0195(6) Uani 1 1 d .
C36 C 0.23340(10) 0.88326(18) 0.09713(12) 0.0212(6) Uani 1 1 d .
C37 C 0.27028(11) 0.87597(19) 0.08211(13) 0.0250(7) Uani 1 1 d .
H37 H 0.2696 0.8309 0.0564 0.030 Uiso 1 1 calc R
C38 C 0.30778(11) 0.9318(2) 0.10317(14) 0.0277(7) Uani 1 1 d .
C39 C 0.30862(11) 0.9971(2) 0.14107(12) 0.0251(7) Uani 1 1 d .
H39 H 0.3340 1.0359 0.1560 0.030 Uiso 1 1 calc R
C40 C 0.19355(10) 0.82058(18) 0.07182(12) 0.0225(6) Uani 1 1 d .
H40A H 0.1809 0.8126 0.1009 0.027 Uiso 1 1 calc R
H40B H 0.2058 0.7641 0.0669 0.027 Uiso 1 1 calc R
C41 C 0.15317(11) 0.8456(2) 0.01255(12) 0.0254(7) Uani 1 1 d .
C42 C 0.12995(12) 0.9280(2) 0.01908(14) 0.0311(7) Uani 1 1 d .
H42A H 0.1519 0.9760 0.0293 0.047 Uiso 1 1 calc R
H42B H 0.1199 0.9202 0.0501 0.047 Uiso 1 1 calc R
H42C H 0.1031 0.9407 -0.0180 0.047 Uiso 1 1 calc R
C43 C 0.11804(12) 0.7721(2) -0.00587(13) 0.0341(8) Uani 1 1 d .
H43A H 0.0926 0.7854 -0.0441 0.051 Uiso 1 1 calc R
H43B H 0.1059 0.7653 0.0233 0.051 Uiso 1 1 calc R
H43C H 0.1331 0.7183 -0.0087 0.051 Uiso 1 1 calc R
C44 C 0.17023(12) 0.8585(2) -0.03474(13) 0.0304(7) Uani 1 1 d .
H44A H 0.1852 0.8056 -0.0388 0.046 Uiso 1 1 calc R
H44B H 0.1924 0.9063 -0.0235 0.046 Uiso 1 1 calc R
H44C H 0.1439 0.8720 -0.0722 0.046 Uiso 1 1 calc R
C45 C 0.34629(13) 0.9225(2) 0.08432(17) 0.0400(9) Uani 1 1 d .
H45A H 0.3334 0.9254 0.0415 0.060 Uiso 1 1 calc R
H45B H 0.3617 0.8668 0.0978 0.060 Uiso 1 1 calc R
H45C H 0.3687 0.9693 0.1015 0.060 Uiso 1 1 calc R
C46 C 0.06200(11) 0.7718(2) 0.13879(14) 0.0307(7) Uani 1 1 d .
C101 C 0.07406(12) 0.5543(2) 0.04235(17) 0.0392(9) Uani 1 1 d .
H101 H 0.0799 0.6133 0.0533 0.047 Uiso 1 1 calc R
C102 C 0.05519(12) 0.5016(2) 0.06973(15) 0.0394(8) Uani 1 1 d .
H102 H 0.0480 0.5241 0.0996 0.047 Uiso 1 1 calc R
C103 C 0.04677(13) 0.4169(3) 0.05403(17) 0.0474(10) Uani 1 1 d .
H103 H 0.0337 0.3805 0.0731 0.057 Uiso 1 1 calc R
C104 C 0.05711(15) 0.3840(3) 0.01060(19) 0.0558(12) Uani 1 1 d .
H104 H 0.0511 0.3250 -0.0004 0.067 Uiso 1 1 calc R
C105 C 0.07624(15) 0.4367(3) -0.01685(19) 0.0524(11) Uani 1 1 d .
H105 H 0.0837 0.4141 -0.0466 0.063 Uiso 1 1 calc R
C106 C 0.08447(13) 0.5213(3) -0.00109(17) 0.0445(9) Uani 1 1 d .
H106 H 0.0974 0.5579 -0.0201 0.053 Uiso 1 1 calc R
C201 C 0.04377(17) 0.5731(3) 0.2954(2) 0.0648(13) Uani 1 1 d .
H201 H 0.0738 0.5732 0.3269 0.078 Uiso 1 1 calc R
C202 C 0.03826(18) 0.5736(3) 0.2395(2) 0.0643(13) Uani 1 1 d .
H202 H 0.0646 0.5747 0.2316 0.077 Uiso 1 1 calc R
C203 C -0.00538(19) 0.5725(3) 0.1938(2) 0.0742(15) Uani 1 1 d .
H203 H -0.0090 0.5713 0.1545 0.089 Uiso 1 1 calc R
C301 C 0.0000 0.2671(5) 0.2500 0.078(2) Uani 1 2 d S
H301 H 0.0000 0.3284 0.2500 0.094 Uiso 1 2 calc SR
C302 C 0.0300(2) 0.2223(5) 0.2986(3) 0.0919(18) Uani 1 1 d .
H302 H 0.0508 0.2526 0.3324 0.110 Uiso 1 1 calc R
C303 C 0.0298(3) 0.1342(5) 0.2981(3) 0.110(2) Uani 1 1 d .
H303 H 0.0505 0.1029 0.3314 0.132 Uiso 1 1 calc R
C304 C 0.0000 0.0918(8) 0.2500 0.122(4) Uani 1 2 d S
H304 H 0.0000 0.0305 0.2500 0.147 Uiso 1 2 calc SR
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
O4 U1 O2 160.73(8) . .
O4 U1 O1 90.43(8) . .
O2 U1 O1 98.66(7) . .
O4 U1 O3 81.66(8) . .
O2 U1 O3 83.69(7) . .
O1 U1 O3 158.04(7) . .
O4 U1 O5 83.31(7) . .
O2 U1 O5 82.01(7) . .
O1 U1 O5 78.16(7) . .
O3 U1 O5 80.58(7) . .
O4 U1 N3 98.42(8) . .
O2 U1 N3 89.08(8) . .
O1 U1 N3 128.85(7) . .
O3 U1 N3 72.82(7) . .
O5 U1 N3 152.73(6) . .
O4 U1 N1 69.71(7) . .
O2 U1 N1 129.39(7) . .
O1 U1 N1 69.89(7) . .
O3 U1 N1 125.00(7) . .
O5 U1 N1 137.31(7) . .
N3 U1 N1 66.59(7) . .
O4 U1 N2 131.13(8) . .
O2 U1 N2 68.08(7) . .
O1 U1 N2 72.14(7) . .
O3 U1 N2 127.93(7) . .
O5 U1 N2 133.23(6) . .
N3 U1 N2 64.28(7) . .
N1 U1 N2 61.45(7) . .
O6 S1 O7 115.97(12) . .
O6 S1 O5 113.99(12) . .
O7 S1 O5 114.46(12) . .
O6 S1 C46 103.63(14) . .
O7 S1 C46 105.54(14) . .
O5 S1 C46 100.92(13) . .
C9 O1 U1 143.86(17) . .
C22 O2 U1 153.55(18) . .
C35 O3 U1 125.96(16) . .
S1 O5 U1 137.78(12) . .
C7 N1 C6 108.1(2) . .
C7 N1 C1 108.2(2) . .
C6 N1 C1 110.8(2) . .
C7 N1 U1 107.45(16) . .
C6 N1 U1 100.82(15) . .
C1 N1 U1 120.81(17) . .
C2 N2 C20 106.7(2) . .
C2 N2 C3 110.1(2) . .
C20 N2 C3 110.6(2) . .
C2 N2 U1 108.43(15) . .
C20 N2 U1 107.61(16) . .
C3 N2 U1 113.09(15) . .
C4 N3 C5 110.9(2) . .
C4 N3 C33 103.4(2) . .
C5 N3 C33 109.3(2) . .
C4 N3 U1 107.51(16) . .
C5 N3 U1 112.84(15) . .
C33 N3 U1 112.46(17) . .
N1 C1 C2 111.5(2) . .
N1 C1 H1A 109.3 . .
C2 C1 H1A 109.3 . .
N1 C1 H1B 109.3 . .
C2 C1 H1B 109.3 . .
H1A C1 H1B 108.0 . .
N2 C2 C1 111.9(2) . .
N2 C2 H2A 109.2 . .
C1 C2 H2A 109.2 . .
N2 C2 H2B 109.2 . .
C1 C2 H2B 109.2 . .
H2A C2 H2B 107.9 . .
N2 C3 C4 112.1(2) . .
N2 C3 H3A 109.2 . .
C4 C3 H3A 109.2 . .
N2 C3 H3B 109.2 . .
C4 C3 H3B 109.2 . .
H3A C3 H3B 107.9 . .
N3 C4 C3 114.8(2) . .
N3 C4 H4A 108.6 . .
C3 C4 H4A 108.6 . .
N3 C4 H4B 108.6 . .
C3 C4 H4B 108.6 . .
H4A C4 H4B 107.5 . .
N3 C5 C6 113.7(2) . .
N3 C5 H5A 108.8 . .
C6 C5 H5A 108.8 . .
N3 C5 H5B 108.8 . .
C6 C5 H5B 108.8 . .
H5A C5 H5B 107.7 . .
N1 C6 C5 113.3(2) . .
N1 C6 H6A 108.9 . .
C5 C6 H6A 108.9 . .
N1 C6 H6B 108.9 . .
C5 C6 H6B 108.9 . .
H6A C6 H6B 107.7 . .
N1 C7 C8 115.4(2) . .
N1 C7 H7A 108.4 . .
C8 C7 H7A 108.4 . .
N1 C7 H7B 108.4 . .
C8 C7 H7B 108.4 . .
H7A C7 H7B 107.5 . .
C13 C8 C9 118.8(3) . .
C13 C8 C7 117.5(3) . .
C9 C8 C7 123.5(2) . .
O1 C9 C8 120.2(2) . .
O1 C9 C10 119.0(3) . .
C8 C9 C10 120.8(3) . .
C11 C10 C9 117.1(3) . .
C11 C10 C14 120.9(3) . .
C9 C10 C14 121.8(3) . .
C12 C11 C10 123.6(3) . .
C12 C11 H11 118.2 . .
C10 C11 H11 118.2 . .
C11 C12 C13 117.6(3) . .
C11 C12 C19 121.6(3) . .
C13 C12 C19 120.8(3) . .
C12 C13 C8 122.0(3) . .
C12 C13 H13 119.0 . .
C8 C13 H13 119.0 . .
C10 C14 C15 119.0(2) . .
C10 C14 H14A 107.6 . .
C15 C14 H14A 107.6 . .
C10 C14 H14B 107.6 . .
C15 C14 H14B 107.6 . .
H14A C14 H14B 107.0 . .
C16 C15 C17 109.2(3) . .
C16 C15 C18 109.5(3) . .
C17 C15 C18 108.7(3) . .
C16 C15 C14 110.3(2) . .
C17 C15 C14 106.9(3) . .
C18 C15 C14 112.3(3) . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C15 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C12 C19 H19A 109.5 . .
C12 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C12 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N2 C20 C21 113.4(2) . .
N2 C20 H20A 108.9 . .
C21 C20 H20A 108.9 . .
N2 C20 H20B 108.9 . .
C21 C20 H20B 108.9 . .
H20A C20 H20B 107.7 . .
C22 C21 C26 118.6(3) . .
C22 C21 C20 119.6(3) . .
C26 C21 C20 121.8(3) . .
O2 C22 C21 117.1(2) . .
O2 C22 C23 120.6(2) . .
C21 C22 C23 122.2(3) . .
C22 C23 C24 116.5(3) . .
C22 C23 C27 123.7(3) . .
C24 C23 C27 119.8(3) . .
C25 C24 C23 123.5(3) . .
C25 C24 H24 118.2 . .
C23 C24 H24 118.2 . .
C24 C25 C26 117.8(3) . .
C24 C25 C32 120.2(3) . .
C26 C25 C32 121.9(3) . .
C25 C26 C21 121.2(3) . .
C25 C26 H26 119.4 . .
C21 C26 H26 119.4 . .
C23 C27 C28 114.3(2) . .
C23 C27 H27A 108.7 . .
C28 C27 H27A 108.7 . .
C23 C27 H27B 108.7 . .
C28 C27 H27B 108.7 . .
H27A C27 H27B 107.6 . .
C31 C28 C30 108.0(3) . .
C31 C28 C29 109.4(3) . .
C30 C28 C29 110.9(3) . .
C31 C28 C27 112.8(3) . .
C30 C28 C27 106.8(3) . .
C29 C28 C27 109.0(2) . .
C28 C29 H29A 109.5 . .
C28 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C28 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C28 C30 H30A 109.5 . .
C28 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C28 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C28 C31 H31A 109.5 . .
C28 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C28 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C25 C32 H32A 109.5 . .
C25 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C25 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
C34 C33 N3 114.5(2) . .
C34 C33 H33A 108.6 . .
N3 C33 H33A 108.6 . .
C34 C33 H33B 108.6 . .
N3 C33 H33B 108.6 . .
H33A C33 H33B 107.6 . .
C39 C34 C35 119.6(3) . .
C39 C34 C33 122.4(3) . .
C35 C34 C33 117.6(2) . .
O3 C35 C34 116.1(2) . .
O3 C35 C36 122.8(3) . .
C34 C35 C36 121.1(3) . .
C35 C36 C37 117.2(3) . .
C35 C36 C40 123.1(3) . .
C37 C36 C40 119.7(3) . .
C38 C37 C36 122.8(3) . .
C38 C37 H37 118.6 . .
C36 C37 H37 118.6 . .
C39 C38 C37 118.2(3) . .
C39 C38 C45 121.0(3) . .
C37 C38 C45 120.8(3) . .
C34 C39 C38 121.0(3) . .
C34 C39 H39 119.5 . .
C38 C39 H39 119.5 . .
C36 C40 C41 116.7(2) . .
C36 C40 H40A 108.1 . .
C41 C40 H40A 108.1 . .
C36 C40 H40B 108.1 . .
C41 C40 H40B 108.1 . .
H40A C40 H40B 107.3 . .
C42 C41 C43 109.0(3) . .
C42 C41 C44 109.5(3) . .
C43 C41 C44 109.1(2) . .
C42 C41 C40 110.4(2) . .
C43 C41 C40 107.9(2) . .
C44 C41 C40 110.9(3) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C38 C45 H45A 109.5 . .
C38 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C38 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
F1 C46 F2 108.8(3) . .
F1 C46 F3 107.8(3) . .
F2 C46 F3 108.2(3) . .
F1 C46 S1 111.5(2) . .
F2 C46 S1 110.8(2) . .
F3 C46 S1 109.6(2) . .
C102 C101 C106 119.8(3) . .
C102 C101 H101 120.1 . .
C106 C101 H101 120.1 . .
C103 C102 C101 120.0(4) . .
C103 C102 H102 120.0 . .
C101 C102 H102 120.0 . .
C102 C103 C104 120.2(4) . .
C102 C103 H103 119.9 . .
C104 C103 H103 119.9 . .
C103 C104 C105 119.9(4) . .
C103 C104 H104 120.0 . .
C105 C104 H104 120.0 . .
C106 C105 C104 119.6(4) . .
C106 C105 H105 120.2 . .
C104 C105 H105 120.2 . .
C105 C106 C101 120.4(4) . .
C105 C106 H106 119.8 . .
C101 C106 H106 119.8 . .
C202 C201 C203 119.3(5) . 2
C202 C201 H201 120.3 . .
C203 C201 H201 120.3 2 .
C201 C202 C203 120.3(5) . .
C201 C202 H202 119.9 . .
C203 C202 H202 119.9 . .
C201 C203 C202 120.4(5) 2 .
C201 C203 H203 119.8 2 .
C202 C203 H203 119.8 . .
C302 C301 C302 119.4(9) 2 .
C302 C301 H301 120.3 2 .
C302 C301 H301 120.3 . .
C303 C302 C301 119.8(7) . .
C303 C302 H302 120.1 . .
C301 C302 H302 120.1 . .
C304 C303 C302 119.6(8) . .
C304 C303 H303 120.2 . .
C302 C303 H303 120.2 . .
C303 C304 C303 121.8(11) . 2
C303 C304 H304 119.1 . .
C303 C304 H304 119.1 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O4 1.7941(18) .
U1 O2 2.0343(19) .
U1 O1 2.1113(17) .
U1 O3 2.1564(18) .
U1 O5 2.4363(19) .
U1 N3 2.671(2) .
U1 N1 2.721(2) .
U1 N2 2.849(2) .
S1 O6 1.4331(19) .
S1 O7 1.436(2) .
S1 O5 1.472(2) .
S1 C46 1.827(3) .
F1 C46 1.314(4) .
F2 C46 1.327(4) .
F3 C46 1.337(4) .
O1 C9 1.363(3) .
O2 C22 1.386(3) .
O3 C35 1.367(3) .
N1 C7 1.489(4) .
N1 C6 1.491(3) .
N1 C1 1.493(3) .
N2 C2 1.471(3) .
N2 C20 1.486(4) .
N2 C3 1.494(3) .
N3 C4 1.494(3) .
N3 C5 1.510(4) .
N3 C33 1.511(3) .
C1 C2 1.508(4) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.509(4) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.521(4) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.514(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C13 1.396(4) .
C8 C9 1.409(4) .
C9 C10 1.414(4) .
C10 C11 1.401(4) .
C10 C14 1.509(4) .
C11 C12 1.382(4) .
C11 H11 0.9500 .
C12 C13 1.395(4) .
C12 C19 1.509(4) .
C13 H13 0.9500 .
C14 C15 1.548(4) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.523(4) .
C15 C17 1.525(5) .
C15 C18 1.539(4) .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.499(4) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C22 1.391(4) .
C21 C26 1.396(4) .
C22 C23 1.395(4) .
C23 C24 1.397(4) .
C23 C27 1.504(4) .
C24 C25 1.381(4) .
C24 H24 0.9500 .
C25 C26 1.392(4) .
C25 C32 1.514(4) .
C26 H26 0.9500 .
C27 C28 1.550(4) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C31 1.522(4) .
C28 C30 1.526(4) .
C28 C29 1.529(5) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 C34 1.491(4) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C39 1.386(4) .
C34 C35 1.397(4) .
C35 C36 1.397(4) .
C36 C37 1.399(4) .
C36 C40 1.511(4) .
C37 C38 1.389(5) .
C37 H37 0.9500 .
C38 C39 1.387(4) .
C38 C45 1.515(4) .
C39 H39 0.9500 .
C40 C41 1.548(4) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C42 1.524(4) .
C41 C43 1.528(4) .
C41 C44 1.532(4) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C101 C102 1.372(5) .
C101 C106 1.380(5) .
C101 H101 0.9500 .
C102 C103 1.365(5) .
C102 H102 0.9500 .
C103 C104 1.378(6) .
C103 H103 0.9500 .
C104 C105 1.379(6) .
C104 H104 0.9500 .
C105 C106 1.364(5) .
C105 H105 0.9500 .
C106 H106 0.9500 .
C201 C202 1.348(7) .
C201 C203 1.377(7) 2
C201 H201 0.9500 .
C202 C203 1.378(7) .
C202 H202 0.9500 .
C203 C201 1.377(7) 2
C203 H203 0.9500 .
C301 C302 1.378(7) 2
C301 C302 1.378(7) .
C301 H301 0.9500 .
C302 C303 1.366(9) .
C302 H302 0.9500 .
C303 C304 1.349(8) .
C303 H303 0.9500 .
C304 C303 1.349(8) 2
C304 H304 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O4 U1 O1 C9 23.8(3) . .
O2 U1 O1 C9 -173.3(3) . .
O3 U1 O1 C9 92.1(3) . .
O5 U1 O1 C9 106.8(3) . .
N3 U1 O1 C9 -77.4(3) . .
N1 U1 O1 C9 -44.4(3) . .
N2 U1 O1 C9 -109.8(3) . .
O4 U1 O2 C22 -154.5(3) . .
O1 U1 O2 C22 88.2(4) . .
O3 U1 O2 C22 -113.8(4) . .
O5 U1 O2 C22 164.8(4) . .
N3 U1 O2 C22 -41.0(4) . .
N1 U1 O2 C22 17.2(4) . .
N2 U1 O2 C22 21.5(4) . .
O4 U1 O3 C35 -40.2(2) . .
O2 U1 O3 C35 152.4(2) . .
O1 U1 O3 C35 -110.1(3) . .
O5 U1 O3 C35 -124.7(2) . .
N3 U1 O3 C35 61.4(2) . .
N1 U1 O3 C35 17.8(2) . .
N2 U1 O3 C35 96.6(2) . .
O6 S1 O5 U1 -86.22(18) . .
O7 S1 O5 U1 50.6(2) . .
C46 S1 O5 U1 163.38(17) . .
O4 U1 O5 S1 30.26(16) . .
O2 U1 O5 S1 -162.25(17) . .
O1 U1 O5 S1 -61.60(16) . .
O3 U1 O5 S1 112.87(17) . .
N3 U1 O5 S1 125.67(17) . .
N1 U1 O5 S1 -19.8(2) . .
N2 U1 O5 S1 -112.76(16) . .
O4 U1 N1 C7 -44.02(16) . .
O2 U1 N1 C7 138.91(15) . .
O1 U1 N1 C7 54.26(16) . .
O3 U1 N1 C7 -107.42(16) . .
O5 U1 N1 C7 10.3(2) . .
N3 U1 N1 C7 -153.30(17) . .
N2 U1 N1 C7 134.32(18) . .
O4 U1 N1 C6 68.99(15) . .
O2 U1 N1 C6 -108.08(16) . .
O1 U1 N1 C6 167.27(17) . .
O3 U1 N1 C6 5.59(18) . .
O5 U1 N1 C6 123.26(15) . .
N3 U1 N1 C6 -40.29(15) . .
N2 U1 N1 C6 -112.67(16) . .
O4 U1 N1 C1 -168.7(2) . .
O2 U1 N1 C1 14.3(2) . .
O1 U1 N1 C1 -70.40(19) . .
O3 U1 N1 C1 127.92(19) . .
O5 U1 N1 C1 -114.40(19) . .
N3 U1 N1 C1 82.04(19) . .
N2 U1 N1 C1 9.67(18) . .
O4 U1 N2 C2 -31.5(2) . .
O2 U1 N2 C2 150.26(18) . .
O1 U1 N2 C2 42.79(16) . .
O3 U1 N2 C2 -147.38(16) . .
O5 U1 N2 C2 96.01(18) . .
N3 U1 N2 C2 -109.67(18) . .
N1 U1 N2 C2 -33.56(16) . .
O4 U1 N2 C20 -146.57(16) . .
O2 U1 N2 C20 35.19(16) . .
O1 U1 N2 C20 -72.29(17) . .
O3 U1 N2 C20 97.54(17) . .
O5 U1 N2 C20 -19.1(2) . .
N3 U1 N2 C20 135.25(18) . .
N1 U1 N2 C20 -148.64(18) . .
O4 U1 N2 C3 90.96(19) . .
O2 U1 N2 C3 -87.28(18) . .
O1 U1 N2 C3 165.24(19) . .
O3 U1 N2 C3 -24.9(2) . .
O5 U1 N2 C3 -141.54(16) . .
N3 U1 N2 C3 12.78(17) . .
N1 U1 N2 C3 88.89(18) . .
O4 U1 N3 C4 -167.26(16) . .
O2 U1 N3 C4 30.56(16) . .
O1 U1 N3 C4 -69.85(18) . .
O3 U1 N3 C4 114.23(17) . .
O5 U1 N3 C4 101.01(19) . .
N1 U1 N3 C4 -103.76(17) . .
N2 U1 N3 C4 -35.44(15) . .
O4 U1 N3 C5 -44.61(18) . .
O2 U1 N3 C5 153.21(17) . .
O1 U1 N3 C5 52.81(19) . .
O3 U1 N3 C5 -123.12(18) . .
O5 U1 N3 C5 -136.34(17) . .
N1 U1 N3 C5 18.90(16) . .
N2 U1 N3 C5 87.21(17) . .
O4 U1 N3 C33 79.62(18) . .
O2 U1 N3 C33 -82.56(18) . .
O1 U1 N3 C33 177.04(16) . .
O3 U1 N3 C33 1.12(17) . .
O5 U1 N3 C33 -12.1(3) . .
N1 U1 N3 C33 143.13(19) . .
N2 U1 N3 C33 -148.55(19) . .
C7 N1 C1 C2 -109.2(3) . .
C6 N1 C1 C2 132.5(2) . .
U1 N1 C1 C2 15.1(3) . .
C20 N2 C2 C1 173.1(2) . .
C3 N2 C2 C1 -66.8(3) . .
U1 N2 C2 C1 57.4(2) . .
N1 C1 C2 N2 -49.5(3) . .
C2 N2 C3 C4 133.7(2) . .
C20 N2 C3 C4 -108.6(3) . .
U1 N2 C3 C4 12.2(3) . .
C5 N3 C4 C3 -61.8(3) . .
C33 N3 C4 C3 -178.9(2) . .
U1 N3 C4 C3 62.0(3) . .
N2 C3 C4 N3 -50.3(3) . .
C4 N3 C5 C6 126.8(2) . .
C33 N3 C5 C6 -119.8(2) . .
U1 N3 C5 C6 6.1(3) . .
C7 N1 C6 C5 176.1(2) . .
C1 N1 C6 C5 -65.5(3) . .
U1 N1 C6 C5 63.5(2) . .
N3 C5 C6 N1 -50.5(3) . .
C6 N1 C7 C8 -175.7(2) . .
C1 N1 C7 C8 64.3(3) . .
U1 N1 C7 C8 -67.7(2) . .
N1 C7 C8 C13 -144.2(2) . .
N1 C7 C8 C9 42.2(4) . .
U1 O1 C9 C8 28.6(4) . .
U1 O1 C9 C10 -151.1(2) . .
C13 C8 C9 O1 177.7(2) . .
C7 C8 C9 O1 -8.8(4) . .
C13 C8 C9 C10 -2.6(4) . .
C7 C8 C9 C10 170.8(2) . .
O1 C9 C10 C11 179.7(2) . .
C8 C9 C10 C11 0.0(4) . .
O1 C9 C10 C14 4.7(4) . .
C8 C9 C10 C14 -175.0(2) . .
C9 C10 C11 C12 2.1(4) . .
C14 C10 C11 C12 177.2(3) . .
C10 C11 C12 C13 -1.5(4) . .
C10 C11 C12 C19 179.1(3) . .
C11 C12 C13 C8 -1.3(4) . .
C19 C12 C13 C8 178.1(3) . .
C9 C8 C13 C12 3.3(4) . .
C7 C8 C13 C12 -170.5(3) . .
C11 C10 C14 C15 73.7(4) . .
C9 C10 C14 C15 -111.4(3) . .
C10 C14 C15 C16 62.9(4) . .
C10 C14 C15 C17 -178.6(3) . .
C10 C14 C15 C18 -59.5(4) . .
C2 N2 C20 C21 173.0(2) . .
C3 N2 C20 C21 53.2(3) . .
U1 N2 C20 C21 -70.8(2) . .
N2 C20 C21 C22 56.6(4) . .
N2 C20 C21 C26 -123.5(3) . .
U1 O2 C22 C21 -43.2(5) . .
U1 O2 C22 C23 134.0(3) . .
C26 C21 C22 O2 178.9(2) . .
C20 C21 C22 O2 -1.1(4) . .
C26 C21 C22 C23 1.8(4) . .
C20 C21 C22 C23 -178.2(3) . .
O2 C22 C23 C24 -177.5(2) . .
C21 C22 C23 C24 -0.5(4) . .
O2 C22 C23 C27 4.3(4) . .
C21 C22 C23 C27 -178.7(3) . .
C22 C23 C24 C25 -2.1(4) . .
C27 C23 C24 C25 176.3(3) . .
C23 C24 C25 C26 3.1(4) . .
C23 C24 C25 C32 -177.5(3) . .
C24 C25 C26 C21 -1.7(4) . .
C32 C25 C26 C21 178.9(3) . .
C22 C21 C26 C25 -0.7(4) . .
C20 C21 C26 C25 179.3(3) . .
C22 C23 C27 C28 96.4(3) . .
C24 C23 C27 C28 -81.8(3) . .
C23 C27 C28 C31 55.7(4) . .
C23 C27 C28 C30 174.1(3) . .
C23 C27 C28 C29 -66.0(3) . .
C4 N3 C33 C34 -168.5(2) . .
C5 N3 C33 C34 73.3(3) . .
U1 N3 C33 C34 -52.8(3) . .
N3 C33 C34 C39 -119.9(3) . .
N3 C33 C34 C35 66.9(3) . .
U1 O3 C35 C34 -71.9(3) . .
U1 O3 C35 C36 108.8(3) . .
C39 C34 C35 O3 -179.3(2) . .
C33 C34 C35 O3 -5.9(4) . .
C39 C34 C35 C36 -0.1(4) . .
C33 C34 C35 C36 173.3(3) . .
O3 C35 C36 C37 179.6(2) . .
C34 C35 C36 C37 0.4(4) . .
O3 C35 C36 C40 -0.3(4) . .
C34 C35 C36 C40 -179.5(2) . .
C35 C36 C37 C38 -0.7(4) . .
C40 C36 C37 C38 179.3(3) . .
C36 C37 C38 C39 0.5(4) . .
C36 C37 C38 C45 -178.4(3) . .
C35 C34 C39 C38 -0.1(4) . .
C33 C34 C39 C38 -173.2(3) . .
C37 C38 C39 C34 -0.1(4) . .
C45 C38 C39 C34 178.8(3) . .
C35 C36 C40 C41 91.0(3) . .
C37 C36 C40 C41 -89.0(3) . .
C36 C40 C41 C42 -63.3(3) . .
C36 C40 C41 C43 177.7(2) . .
C36 C40 C41 C44 58.3(3) . .
O6 S1 C46 F1 -54.6(2) . .
O7 S1 C46 F1 -177.0(2) . .
O5 S1 C46 F1 63.6(2) . .
O6 S1 C46 F2 -176.0(2) . .
O7 S1 C46 F2 61.7(3) . .
O5 S1 C46 F2 -57.7(2) . .
O6 S1 C46 F3 64.7(2) . .
O7 S1 C46 F3 -57.6(2) . .
O5 S1 C46 F3 -177.1(2) . .
C106 C101 C102 C103 0.0(6) . .
C101 C102 C103 C104 -0.1(6) . .
C102 C103 C104 C105 0.3(6) . .
C103 C104 C105 C106 -0.5(6) . .
C104 C105 C106 C101 0.4(6) . .
C102 C101 C106 C105 -0.2(6) . .
C203 C201 C202 C203 -0.7(7) 2 .
C201 C202 C203 C201 1.7(7) . 2
C302 C301 C302 C303 0.2(4) 2 .
C301 C302 C303 C304 -0.4(9) . .
C302 C303 C304 C303 0.2(4) . 2
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1 PubChem 139123350
