#------------------------------------------------------------------------------
#$Date: 2025-08-20 19:06:18 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/21/4122188.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_4122188
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         'C90 H132 N6 O8 U2, 4(C6 H6)'
_chemical_formula_sum            'C114 H156 N6 O8 U2'
_chemical_formula_weight         2214.51
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                110.565(2)
_cell_angle_beta                 90.487(2)
_cell_angle_gamma                91.474(2)
_cell_formula_units_Z            1
_cell_length_a                   12.3462(12)
_cell_length_b                   12.5960(13)
_cell_length_c                   17.7310(17)
_cell_measurement_reflns_used    9883
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.35
_cell_volume                     2580.4(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_radiation_source         'ImuS micro-focus tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50719
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    3.193
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2008'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1130
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         13317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0180
_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)+(0.0200P)²+1.2754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0428
_refine_ls_wR_factor_ref         0.0437
_reflns_number_gt                12495
_reflns_number_total             13317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja504528n_si_002.cif
_cod_data_source_block           acs1201
_cod_depositor_comments
'Adding full bibliography for 4122183--4122197.cif.'
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4122188
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
U1 U 0.382327(5) 0.471880(5) 0.443871(4) 0.01157(2) Uani 1 1 d .
O1 O 0.30255(10) 0.42840(10) 0.53883(7) 0.0160(2) Uani 1 1 d .
O2 O 0.32381(10) 0.30268(10) 0.37495(7) 0.0169(2) Uani 1 1 d .
O3 O 0.46740(10) 0.44584(10) 0.32953(7) 0.0159(2) Uani 1 1 d .
O4 O 0.47348(9) 0.60003(9) 0.52346(7) 0.0136(2) Uani 1 1 d .
N1 N 0.23199(11) 0.63800(12) 0.53126(9) 0.0147(3) Uani 1 1 d .
N2 N 0.18595(12) 0.48618(12) 0.36698(9) 0.0153(3) Uani 1 1 d .
N3 N 0.36308(11) 0.65911(12) 0.40148(9) 0.0138(3) Uani 1 1 d .
C1 C 0.12326(14) 0.58553(15) 0.50672(11) 0.0171(3) Uani 1 1 d .
H1A H 0.0679 0.6373 0.5385 0.020 Uiso 1 1 calc R
H1B H 0.1172 0.5141 0.5181 0.020 Uiso 1 1 calc R
C2 C 0.10215(14) 0.56076(15) 0.41797(11) 0.0169(3) Uani 1 1 d .
H2A H 0.0298 0.5232 0.4027 0.020 Uiso 1 1 calc R
H2B H 0.1018 0.6331 0.4077 0.020 Uiso 1 1 calc R
C3 C 0.22488(14) 0.52950(15) 0.30381(11) 0.0170(3) Uani 1 1 d .
H3A H 0.1625 0.5321 0.2691 0.020 Uiso 1 1 calc R
H3B H 0.2769 0.4757 0.2697 0.020 Uiso 1 1 calc R
C4 C 0.27969(14) 0.64757(14) 0.33742(11) 0.0165(3) Uani 1 1 d .
H4A H 0.3144 0.6647 0.2927 0.020 Uiso 1 1 calc R
H4B H 0.2236 0.7044 0.3598 0.020 Uiso 1 1 calc R
C5 C 0.34385(14) 0.75862(14) 0.47556(10) 0.0157(3) Uani 1 1 d .
H5A H 0.3408 0.8274 0.4609 0.019 Uiso 1 1 calc R
H5B H 0.4061 0.7690 0.5133 0.019 Uiso 1 1 calc R
C6 C 0.24120(14) 0.74808(14) 0.51812(11) 0.0159(3) Uani 1 1 d .
H6A H 0.2399 0.8109 0.5708 0.019 Uiso 1 1 calc R
H6B H 0.1780 0.7552 0.4857 0.019 Uiso 1 1 calc R
C7 C 0.25601(14) 0.66047(14) 0.61824(10) 0.0166(3) Uani 1 1 d .
H7A H 0.2201 0.7310 0.6504 0.020 Uiso 1 1 calc R
H7B H 0.3351 0.6745 0.6276 0.020 Uiso 1 1 calc R
C8 C 0.22168(14) 0.56858(15) 0.64950(11) 0.0159(3) Uani 1 1 d .
C9 C 0.24988(13) 0.45540(14) 0.60914(10) 0.0151(3) Uani 1 1 d .
C10 C 0.22029(14) 0.37247(15) 0.64299(11) 0.0178(3) Uani 1 1 d .
C11 C 0.16838(15) 0.40782(16) 0.71663(12) 0.0209(4) Uani 1 1 d .
H11 H 0.1536 0.3533 0.7413 0.025 Uiso 1 1 calc R
C12 C 0.13695(15) 0.51859(17) 0.75621(11) 0.0204(4) Uani 1 1 d .
C13 C 0.16424(14) 0.59824(15) 0.72079(11) 0.0183(3) Uani 1 1 d .
H13 H 0.1432 0.6745 0.7459 0.022 Uiso 1 1 calc R
C14 C 0.24380(15) 0.24823(15) 0.60300(12) 0.0198(4) Uani 1 1 d .
H14A H 0.2747 0.2206 0.6442 0.024 Uiso 1 1 calc R
H14B H 0.2999 0.2410 0.5621 0.024 Uiso 1 1 calc R
C15 C 0.14533(15) 0.16997(16) 0.56170(12) 0.0230(4) Uani 1 1 d .
C16 C 0.10768(17) 0.19952(18) 0.48931(13) 0.0291(4) Uani 1 1 d .
H16A H 0.0477 0.1479 0.4614 0.044 Uiso 1 1 calc R
H16B H 0.1679 0.1918 0.4523 0.044 Uiso 1 1 calc R
H16C H 0.0833 0.2778 0.5079 0.044 Uiso 1 1 calc R
C17 C 0.18315(18) 0.04708(17) 0.53465(15) 0.0316(5) Uani 1 1 d .
H17A H 0.1237 -0.0047 0.5057 0.047 Uiso 1 1 calc R
H17B H 0.2047 0.0291 0.5820 0.047 Uiso 1 1 calc R
H17C H 0.2451 0.0385 0.4990 0.047 Uiso 1 1 calc R
C18 C 0.05050(16) 0.17954(19) 0.61868(14) 0.0303(5) Uani 1 1 d .
H18A H 0.0238 0.2569 0.6365 0.045 Uiso 1 1 calc R
H18B H 0.0750 0.1620 0.6656 0.045 Uiso 1 1 calc R
H18C H -0.0079 0.1258 0.5904 0.045 Uiso 1 1 calc R
C19 C 0.07540(17) 0.54920(19) 0.83345(12) 0.0273(4) Uani 1 1 d .
H19A H 0.0035 0.5117 0.8226 0.041 Uiso 1 1 calc R
H19B H 0.0676 0.6316 0.8560 0.041 Uiso 1 1 calc R
H19C H 0.1150 0.5242 0.8721 0.041 Uiso 1 1 calc R
C20 C 0.13075(14) 0.37233(15) 0.32956(11) 0.0193(4) Uani 1 1 d .
H20A H 0.0647 0.3820 0.3009 0.023 Uiso 1 1 calc R
H20B H 0.1069 0.3463 0.3735 0.023 Uiso 1 1 calc R
C21 C 0.19425(14) 0.27998(15) 0.27192(11) 0.0191(4) Uani 1 1 d .
C22 C 0.28888(15) 0.24482(14) 0.29908(11) 0.0178(3) Uani 1 1 d .
C23 C 0.34379(15) 0.15050(15) 0.24843(11) 0.0194(4) Uani 1 1 d .
C24 C 0.30001(16) 0.09398(16) 0.17093(12) 0.0241(4) Uani 1 1 d .
H24 H 0.3361 0.0299 0.1363 0.029 Uiso 1 1 calc R
C25 C 0.20621(17) 0.12733(17) 0.14242(12) 0.0259(4) Uani 1 1 d .
C26 C 0.15466(16) 0.22159(16) 0.19407(12) 0.0232(4) Uani 1 1 d .
H26 H 0.0910 0.2467 0.1758 0.028 Uiso 1 1 calc R
C27 C 0.44889(15) 0.11554(15) 0.27587(12) 0.0209(4) Uani 1 1 d .
H27A H 0.4828 0.1833 0.3174 0.025 Uiso 1 1 calc R
H27B H 0.4980 0.0924 0.2294 0.025 Uiso 1 1 calc R
C28 C 0.44350(16) 0.01934(16) 0.31063(13) 0.0261(4) Uani 1 1 d .
C29 C 0.3812(2) 0.0566(2) 0.38878(18) 0.0483(7) Uani 1 1 d .
H29A H 0.3056 0.0688 0.3776 0.072 Uiso 1 1 calc R
H29B H 0.4140 0.1274 0.4262 0.072 Uiso 1 1 calc R
H29C H 0.3840 -0.0024 0.4129 0.072 Uiso 1 1 calc R
C30 C 0.56025(17) -0.00513(17) 0.32865(14) 0.0288(4) Uani 1 1 d .
H30A H 0.5592 -0.0612 0.3554 0.043 Uiso 1 1 calc R
H30B H 0.5965 0.0651 0.3639 0.043 Uiso 1 1 calc R
H30C H 0.5996 -0.0349 0.2781 0.043 Uiso 1 1 calc R
C31 C 0.3904(2) -0.08835(19) 0.25038(19) 0.0450(7) Uani 1 1 d .
H31A H 0.3896 -0.1486 0.2734 0.067 Uiso 1 1 calc R
H31B H 0.4316 -0.1124 0.2005 0.067 Uiso 1 1 calc R
H31C H 0.3159 -0.0731 0.2387 0.067 Uiso 1 1 calc R
C32 C 0.1595(2) 0.0619(2) 0.05959(14) 0.0396(6) Uani 1 1 d .
H32A H 0.0965 0.1009 0.0493 0.059 Uiso 1 1 calc R
H32B H 0.1372 -0.0147 0.0567 0.059 Uiso 1 1 calc R
H32C H 0.2145 0.0571 0.0191 0.059 Uiso 1 1 calc R
C33 C 0.47438(14) 0.68285(14) 0.37734(10) 0.0151(3) Uani 1 1 d .
H33A H 0.4782 0.7623 0.3792 0.018 Uiso 1 1 calc R
H33B H 0.5268 0.6768 0.4181 0.018 Uiso 1 1 calc R
C34 C 0.50996(13) 0.60812(14) 0.29619(10) 0.0149(3) Uani 1 1 d .
C35 C 0.51014(14) 0.49003(15) 0.27653(10) 0.0156(3) Uani 1 1 d .
C36 C 0.55443(14) 0.42176(15) 0.20190(11) 0.0179(3) Uani 1 1 d .
C37 C 0.59475(16) 0.47710(16) 0.15173(11) 0.0211(4) Uani 1 1 d .
H37 H 0.6243 0.4321 0.1018 0.025 Uiso 1 1 calc R
C38 C 0.59434(15) 0.59405(16) 0.17035(11) 0.0210(4) Uani 1 1 d .
C39 C 0.55137(14) 0.65858(15) 0.24356(11) 0.0180(3) Uani 1 1 d .
H39 H 0.5501 0.7387 0.2582 0.022 Uiso 1 1 calc R
C40 C 0.55824(16) 0.29387(15) 0.18064(11) 0.0205(4) Uani 1 1 d .
H40A H 0.4848 0.2669 0.1889 0.025 Uiso 1 1 calc R
H40B H 0.6070 0.2801 0.2206 0.025 Uiso 1 1 calc R
C41 C 0.59458(16) 0.21652(16) 0.09560(12) 0.0242(4) Uani 1 1 d .
C42 C 0.71461(17) 0.23688(18) 0.07940(14) 0.0313(5) Uani 1 1 d .
H42A H 0.7607 0.2228 0.1200 0.047 Uiso 1 1 calc R
H42B H 0.7260 0.3155 0.0823 0.047 Uiso 1 1 calc R
H42C H 0.7333 0.1852 0.0257 0.047 Uiso 1 1 calc R
C43 C 0.58616(18) 0.09305(17) 0.09230(13) 0.0292(4) Uani 1 1 d .
H43A H 0.5109 0.0739 0.1007 0.044 Uiso 1 1 calc R
H43B H 0.6328 0.0841 0.1346 0.044 Uiso 1 1 calc R
H43C H 0.6094 0.0424 0.0395 0.044 Uiso 1 1 calc R
C44 C 0.51995(19) 0.22510(19) 0.02858(13) 0.0329(5) Uani 1 1 d .
H44A H 0.5425 0.1717 -0.0235 0.049 Uiso 1 1 calc R
H44B H 0.5245 0.3025 0.0278 0.049 Uiso 1 1 calc R
H44C H 0.4451 0.2066 0.0386 0.049 Uiso 1 1 calc R
C45 C 0.6404(2) 0.64818(18) 0.11345(13) 0.0318(5) Uani 1 1 d .
H45A H 0.7194 0.6563 0.1205 0.048 Uiso 1 1 calc R
H45B H 0.6098 0.7231 0.1251 0.048 Uiso 1 1 calc R
H45C H 0.6221 0.6003 0.0578 0.048 Uiso 1 1 calc R
C101 C 0.1312(2) 0.4570(2) 0.02379(16) 0.0422(6) Uani 1 1 d .
H101 H 0.0670 0.4354 -0.0085 0.051 Uiso 1 1 calc R
C102 C 0.1792(2) 0.3783(2) 0.04974(16) 0.0444(6) Uani 1 1 d .
H102 H 0.1487 0.3037 0.0356 0.053 Uiso 1 1 calc R
C103 C 0.2706(2) 0.4089(3) 0.09579(15) 0.0460(6) Uani 1 1 d .
H103 H 0.3031 0.3558 0.1153 0.055 Uiso 1 1 calc R
C104 C 0.3173(2) 0.5153(2) 0.11481(13) 0.0402(6) Uani 1 1 d .
H104 H 0.3831 0.5340 0.1455 0.048 Uiso 1 1 calc R
C105 C 0.2692(2) 0.5962(3) 0.08958(15) 0.0482(7) Uani 1 1 d .
H105 H 0.3008 0.6703 0.1035 0.058 Uiso 1 1 calc R
C106 C 0.1728(2) 0.5658(2) 0.04297(15) 0.0437(6) Uani 1 1 d .
H106 H 0.1374 0.6191 0.0252 0.052 Uiso 1 1 calc R
C201 C 0.9577(2) 1.0638(2) 0.26784(18) 0.0506(7) Uani 1 1 d .
H201 H 0.9621 1.1394 0.3052 0.061 Uiso 1 1 calc R
C202 C 0.8600(3) 1.0190(3) 0.2308(2) 0.0627(8) Uani 1 1 d .
H202 H 0.7973 1.0638 0.2425 0.075 Uiso 1 1 calc R
C203 C 0.8531(3) 0.9101(3) 0.1770(2) 0.0725(10) Uani 1 1 d .
H203 H 0.7859 0.8797 0.1510 0.087 Uiso 1 1 calc R
C204 C 0.9434(3) 0.8444(3) 0.1606(2) 0.0719(10) Uani 1 1 d .
H204 H 0.9379 0.7683 0.1240 0.086 Uiso 1 1 calc R
C205 C 1.0429(3) 0.8892(3) 0.19772(19) 0.0599(8) Uani 1 1 d .
H205 H 1.1055 0.8442 0.1863 0.072 Uiso 1 1 calc R
C206 C 1.0493(2) 0.9994(2) 0.25114(17) 0.0476(6) Uani 1 1 d .
H206 H 1.1166 1.0311 0.2764 0.057 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'
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 159.97(5) . .
O4 U1 O1 93.19(5) . .
O2 U1 O1 80.40(5) . .
O4 U1 O4 71.55(5) . 2_666
O2 U1 O4 88.98(4) . 2_666
O1 U1 O4 85.82(4) . 2_666
O4 U1 O3 101.82(5) . .
O2 U1 O3 80.23(5) . .
O1 U1 O3 158.38(4) . .
O4 U1 O3 84.31(4) 2_666 .
O4 U1 N3 72.33(4) . .
O2 U1 N3 126.10(4) . .
O1 U1 N3 129.78(4) . .
O4 U1 N3 129.82(4) 2_666 .
O3 U1 N3 70.39(4) . .
O4 U1 N2 128.21(4) . .
O2 U1 N2 71.43(4) . .
O1 U1 N2 93.56(4) . .
O4 U1 N2 160.19(4) 2_666 .
O3 U1 N2 89.31(4) . .
N3 U1 N2 64.27(4) . .
O4 U1 N1 74.23(4) . .
O2 U1 N1 119.42(4) . .
O1 U1 N1 67.21(4) . .
O4 U1 N1 134.64(4) 2_666 .
O3 U1 N1 131.79(4) . .
N3 U1 N1 62.60(4) . .
N2 U1 N1 61.69(4) . .
O4 U1 U1 37.21(3) . 2_666
O2 U1 U1 123.19(3) . 2_666
O1 U1 U1 89.24(3) . 2_666
O4 U1 U1 34.35(3) 2_666 2_666
O3 U1 U1 93.36(3) . 2_666
N3 U1 U1 103.16(3) . 2_666
N2 U1 U1 165.38(3) . 2_666
N1 U1 U1 106.64(3) . 2_666
C9 O1 U1 152.60(11) . .
C22 O2 U1 137.58(11) . .
C35 O3 U1 149.05(11) . .
U1 O4 U1 108.45(5) . 2_666
C1 N1 C6 110.37(13) . .
C1 N1 C7 111.92(13) . .
C6 N1 C7 107.68(13) . .
C1 N1 U1 106.04(10) . .
C6 N1 U1 115.04(10) . .
C7 N1 U1 105.78(9) . .
C3 N2 C20 110.57(14) . .
C3 N2 C2 111.40(13) . .
C20 N2 C2 105.29(13) . .
C3 N2 U1 101.13(9) . .
C20 N2 U1 111.58(10) . .
C2 N2 U1 116.96(10) . .
C5 N3 C4 111.68(13) . .
C5 N3 C33 103.54(13) . .
C4 N3 C33 112.42(13) . .
C5 N3 U1 108.52(9) . .
C4 N3 U1 114.83(10) . .
C33 N3 U1 105.04(9) . .
N1 C1 C2 110.87(14) . .
N1 C1 H1A 109.5 . .
C2 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 108.1 . .
N2 C2 C1 111.84(14) . .
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 113.75(14) . .
N2 C3 H3A 108.8 . .
C4 C3 H3A 108.8 . .
N2 C3 H3B 108.8 . .
C4 C3 H3B 108.8 . .
H3A C3 H3B 107.7 . .
N3 C4 C3 113.54(14) . .
N3 C4 H4A 108.9 . .
C3 C4 H4A 108.9 . .
N3 C4 H4B 108.9 . .
C3 C4 H4B 108.9 . .
H4A C4 H4B 107.7 . .
N3 C5 C6 113.94(14) . .
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 112.02(13) . .
N1 C6 H6A 109.2 . .
C5 C6 H6A 109.2 . .
N1 C6 H6B 109.2 . .
C5 C6 H6B 109.2 . .
H6A C6 H6B 107.9 . .
N1 C7 C8 116.20(14) . .
N1 C7 H7A 108.2 . .
C8 C7 H7A 108.2 . .
N1 C7 H7B 108.2 . .
C8 C7 H7B 108.2 . .
H7A C7 H7B 107.4 . .
C13 C8 C9 120.52(16) . .
C13 C8 C7 118.61(16) . .
C9 C8 C7 120.84(15) . .
O1 C9 C8 119.27(15) . .
O1 C9 C10 121.86(15) . .
C8 C9 C10 118.86(16) . .
C11 C10 C9 118.22(17) . .
C11 C10 C14 118.92(16) . .
C9 C10 C14 122.86(16) . .
C10 C11 C12 123.66(17) . .
C10 C11 H11 118.2 . .
C12 C11 H11 118.2 . .
C11 C12 C13 117.08(17) . .
C11 C12 C19 120.68(17) . .
C13 C12 C19 122.23(18) . .
C8 C13 C12 121.49(17) . .
C8 C13 H13 119.3 . .
C12 C13 H13 119.3 . .
C10 C14 C15 115.65(15) . .
C10 C14 H14A 108.4 . .
C15 C14 H14A 108.4 . .
C10 C14 H14B 108.4 . .
C15 C14 H14B 108.4 . .
H14A C14 H14B 107.4 . .
C16 C15 C18 109.49(17) . .
C16 C15 C17 110.75(17) . .
C18 C15 C17 107.42(17) . .
C16 C15 C14 109.05(16) . .
C18 C15 C14 112.86(17) . .
C17 C15 C14 107.25(16) . .
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 117.51(15) . .
N2 C20 H20A 107.9 . .
C21 C20 H20A 107.9 . .
N2 C20 H20B 107.9 . .
C21 C20 H20B 107.9 . .
H20A C20 H20B 107.2 . .
C26 C21 C22 119.76(17) . .
C26 C21 C20 120.56(16) . .
C22 C21 C20 119.39(16) . .
O2 C22 C21 117.93(16) . .
O2 C22 C23 121.68(16) . .
C21 C22 C23 120.38(17) . .
C24 C23 C22 117.63(17) . .
C24 C23 C27 121.66(17) . .
C22 C23 C27 120.65(16) . .
C25 C24 C23 123.13(18) . .
C25 C24 H24 118.4 . .
C23 C24 H24 118.4 . .
C24 C25 C26 117.57(18) . .
C24 C25 C32 121.54(19) . .
C26 C25 C32 120.86(19) . .
C25 C26 C21 121.54(18) . .
C25 C26 H26 119.2 . .
C21 C26 H26 119.2 . .
C23 C27 C28 117.71(15) . .
C23 C27 H27A 107.9 . .
C28 C27 H27A 107.9 . .
C23 C27 H27B 107.9 . .
C28 C27 H27B 107.9 . .
H27A C27 H27B 107.2 . .
C29 C28 C31 110.0(2) . .
C29 C28 C30 108.76(19) . .
C31 C28 C30 109.20(17) . .
C29 C28 C27 110.14(17) . .
C31 C28 C27 111.11(18) . .
C30 C28 C27 107.57(16) . .
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 116.46(14) . .
C34 C33 H33A 108.2 . .
N3 C33 H33A 108.2 . .
C34 C33 H33B 108.2 . .
N3 C33 H33B 108.2 . .
H33A C33 H33B 107.3 . .
C39 C34 C35 120.99(16) . .
C39 C34 C33 118.60(15) . .
C35 C34 C33 120.19(15) . .
O3 C35 C34 118.29(15) . .
O3 C35 C36 122.75(15) . .
C34 C35 C36 118.96(16) . .
C37 C36 C35 117.44(16) . .
C37 C36 C40 122.87(16) . .
C35 C36 C40 119.68(16) . .
C38 C37 C36 124.10(17) . .
C38 C37 H37 117.9 . .
C36 C37 H37 117.9 . .
C39 C38 C37 117.29(17) . .
C39 C38 C45 121.52(17) . .
C37 C38 C45 121.18(17) . .
C38 C39 C34 121.22(17) . .
C38 C39 H39 119.4 . .
C34 C39 H39 119.4 . .
C36 C40 C41 120.37(16) . .
C36 C40 H40A 107.2 . .
C41 C40 H40A 107.2 . .
C36 C40 H40B 107.2 . .
C41 C40 H40B 107.2 . .
H40A C40 H40B 106.9 . .
C44 C41 C43 106.98(17) . .
C44 C41 C42 111.41(18) . .
C43 C41 C42 105.33(17) . .
C44 C41 C40 111.94(17) . .
C43 C41 C40 107.70(16) . .
C42 C41 C40 113.00(16) . .
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 . .
C106 C101 C102 122.4(3) . .
C106 C101 H101 118.8 . .
C102 C101 H101 118.8 . .
C103 C102 C101 118.9(3) . .
C103 C102 H102 120.6 . .
C101 C102 H102 120.6 . .
C102 C103 C104 121.2(3) . .
C102 C103 H103 119.4 . .
C104 C103 H103 119.4 . .
C103 C104 C105 120.6(2) . .
C103 C104 H104 119.7 . .
C105 C104 H104 119.7 . .
C104 C105 C106 118.6(3) . .
C104 C105 H105 120.7 . .
C106 C105 H105 120.7 . .
C101 C106 C105 118.3(3) . .
C101 C106 H106 120.8 . .
C105 C106 H106 120.8 . .
C202 C201 C206 120.4(3) . .
C202 C201 H201 119.8 . .
C206 C201 H201 119.8 . .
C203 C202 C201 120.0(3) . .
C203 C202 H202 120.0 . .
C201 C202 H202 120.0 . .
C202 C203 C204 120.2(3) . .
C202 C203 H203 119.9 . .
C204 C203 H203 119.9 . .
C203 C204 C205 120.2(3) . .
C203 C204 H204 119.9 . .
C205 C204 H204 119.9 . .
C206 C205 C204 119.1(3) . .
C206 C205 H205 120.4 . .
C204 C205 H205 120.4 . .
C205 C206 C201 120.0(3) . .
C205 C206 H206 120.0 . .
C201 C206 H206 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O4 2.0354(12) .
U1 O2 2.1526(12) .
U1 O1 2.1802(12) .
U1 O4 2.1815(11) 2_666
U1 O3 2.2154(12) .
U1 N3 2.7302(14) .
U1 N2 2.8122(14) .
U1 N1 2.8627(14) .
U1 U1 3.4222(3) 2_666
O1 C9 1.349(2) .
O2 C22 1.346(2) .
O3 C35 1.353(2) .
O4 U1 2.1815(11) 2_666
N1 C1 1.473(2) .
N1 C6 1.486(2) .
N1 C7 1.493(2) .
N2 C3 1.486(2) .
N2 C20 1.495(2) .
N2 C2 1.496(2) .
N3 C5 1.489(2) .
N3 C4 1.492(2) .
N3 C33 1.497(2) .
C1 C2 1.512(2) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.531(2) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.507(2) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.502(2) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C13 1.392(2) .
C8 C9 1.407(2) .
C9 C10 1.418(2) .
C10 C11 1.391(3) .
C10 C14 1.511(2) .
C11 C12 1.391(3) .
C11 H11 0.9500 .
C12 C13 1.394(3) .
C12 C19 1.505(3) .
C13 H13 0.9500 .
C14 C15 1.550(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.529(3) .
C15 C18 1.532(3) .
C15 C17 1.537(3) .
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 1.496(3) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C26 1.394(3) .
C21 C22 1.400(2) .
C22 C23 1.407(2) .
C23 C24 1.403(3) .
C23 C27 1.511(3) .
C24 C25 1.392(3) .
C24 H24 0.9500 .
C25 C26 1.392(3) .
C25 C32 1.510(3) .
C26 H26 0.9500 .
C27 C28 1.541(3) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.520(3) .
C28 C31 1.528(3) .
C28 C30 1.536(3) .
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 1.493(2) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C39 1.394(2) .
C34 C35 1.404(2) .
C35 C36 1.424(2) .
C36 C37 1.397(3) .
C36 C40 1.522(2) .
C37 C38 1.392(3) .
C37 H37 0.9500 .
C38 C39 1.385(3) .
C38 C45 1.510(3) .
C39 H39 0.9500 .
C40 C41 1.558(3) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C44 1.533(3) .
C41 C43 1.537(3) .
C41 C42 1.544(3) .
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 C106 1.375(4) .
C101 C102 1.376(4) .
C101 H101 0.9500 .
C102 C103 1.352(4) .
C102 H102 0.9500 .
C103 C104 1.372(4) .
C103 H103 0.9500 .
C104 C105 1.392(4) .
C104 H104 0.9500 .
C105 C106 1.409(4) .
C105 H105 0.9500 .
C106 H106 0.9500 .
C201 C202 1.377(4) .
C201 C206 1.381(4) .
C201 H201 0.9500 .
C202 C203 1.368(5) .
C202 H202 0.9500 .
C203 C204 1.376(5) .
C203 H203 0.9500 .
C204 C205 1.397(5) .
C204 H204 0.9500 .
C205 C206 1.379(4) .
C205 H205 0.9500 .
C206 H206 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 47.7(2) . .
O2 U1 O1 C9 -151.4(2) . .
O4 U1 O1 C9 118.9(2) 2_666 .
O3 U1 O1 C9 -178.1(2) . .
N3 U1 O1 C9 -21.9(3) . .
N2 U1 O1 C9 -81.0(2) . .
N1 U1 O1 C9 -23.7(2) . .
U1 U1 O1 C9 84.7(2) 2_666 .
O4 U1 O2 C22 -139.16(17) . .
O1 U1 O2 C22 148.24(17) . .
O4 U1 O2 C22 -125.83(16) 2_666 .
O3 U1 O2 C22 -41.43(16) . .
N3 U1 O2 C22 15.41(18) . .
N2 U1 O2 C22 51.16(16) . .
N1 U1 O2 C22 91.36(17) . .
U1 U1 O2 C22 -129.04(15) 2_666 .
O4 U1 O3 C35 -51.0(2) . .
O2 U1 O3 C35 149.2(2) . .
O1 U1 O3 C35 175.93(18) . .
O4 U1 O3 C35 -120.8(2) 2_666 .
N3 U1 O3 C35 15.1(2) . .
N2 U1 O3 C35 78.0(2) . .
N1 U1 O3 C35 28.3(2) . .
U1 U1 O3 C35 -87.6(2) 2_666 .
O2 U1 O4 U1 14.07(16) . 2_666
O1 U1 O4 U1 84.52(5) . 2_666
O4 U1 O4 U1 0.0 2_666 2_666
O3 U1 O4 U1 -79.83(5) . 2_666
N3 U1 O4 U1 -144.57(6) . 2_666
N2 U1 O4 U1 -178.41(4) . 2_666
N1 U1 O4 U1 149.75(6) . 2_666
O4 U1 N1 C1 -172.12(11) . .
O2 U1 N1 C1 -8.06(11) . .
O1 U1 N1 C1 -71.67(10) . .
O4 U1 N1 C1 -129.93(10) 2_666 .
O3 U1 N1 C1 95.98(11) . .
N3 U1 N1 C1 109.94(11) . .
N2 U1 N1 C1 35.97(10) . .
U1 U1 N1 C1 -153.59(9) 2_666 .
O4 U1 N1 C6 65.59(11) . .
O2 U1 N1 C6 -130.35(11) . .
O1 U1 N1 C6 166.04(12) . .
O4 U1 N1 C6 107.78(11) 2_666 .
O3 U1 N1 C6 -26.31(13) . .
N3 U1 N1 C6 -12.35(10) . .
N2 U1 N1 C6 -86.32(11) . .
U1 U1 N1 C6 84.13(11) 2_666 .
O4 U1 N1 C7 -53.11(10) . .
O2 U1 N1 C7 110.95(10) . .
O1 U1 N1 C7 47.34(10) . .
O4 U1 N1 C7 -10.92(12) 2_666 .
O3 U1 N1 C7 -145.01(9) . .
N3 U1 N1 C7 -131.05(11) . .
N2 U1 N1 C7 154.98(11) . .
U1 U1 N1 C7 -34.58(10) 2_666 .
O4 U1 N2 C3 76.72(11) . .
O2 U1 N2 C3 -107.76(10) . .
O1 U1 N2 C3 173.61(10) . .
O4 U1 N2 C3 -98.82(15) 2_666 .
O3 U1 N2 C3 -27.84(10) . .
N3 U1 N2 C3 40.64(9) . .
N1 U1 N2 C3 111.93(10) . .
U1 U1 N2 C3 72.90(16) 2_666 .
O4 U1 N2 C20 -165.72(10) . .
O2 U1 N2 C20 9.81(11) . .
O1 U1 N2 C20 -68.83(11) . .
O4 U1 N2 C20 18.74(19) 2_666 .
O3 U1 N2 C20 89.73(11) . .
N3 U1 N2 C20 158.20(12) . .
N1 U1 N2 C20 -130.50(12) . .
U1 U1 N2 C20 -169.53(9) 2_666 .
O4 U1 N2 C2 -44.43(13) . .
O2 U1 N2 C2 131.09(12) . .
O1 U1 N2 C2 52.46(11) . .
O4 U1 N2 C2 140.03(13) 2_666 .
O3 U1 N2 C2 -148.99(11) . .
N3 U1 N2 C2 -80.51(11) . .
N1 U1 N2 C2 -9.22(10) . .
U1 U1 N2 C2 -48.25(19) 2_666 .
O4 U1 N3 C5 -45.61(10) . .
O2 U1 N3 C5 143.27(10) . .
O1 U1 N3 C5 33.48(12) . .
O4 U1 N3 C5 -91.34(11) 2_666 .
O3 U1 N3 C5 -155.60(11) . .
N2 U1 N3 C5 105.33(11) . .
N1 U1 N3 C5 35.41(10) . .
U1 U1 N3 C5 -66.71(10) 2_666 .
O4 U1 N3 C4 -171.36(12) . .
O2 U1 N3 C4 17.52(13) . .
O1 U1 N3 C4 -92.28(12) . .
O4 U1 N3 C4 142.91(10) 2_666 .
O3 U1 N3 C4 78.65(11) . .
N2 U1 N3 C4 -20.42(10) . .
N1 U1 N3 C4 -90.34(11) . .
U1 U1 N3 C4 167.54(10) 2_666 .
O4 U1 N3 C33 64.62(10) . .
O2 U1 N3 C33 -106.50(10) . .
O1 U1 N3 C33 143.71(9) . .
O4 U1 N3 C33 18.89(12) 2_666 .
O3 U1 N3 C33 -45.37(9) . .
N2 U1 N3 C33 -144.44(11) . .
N1 U1 N3 C33 145.64(11) . .
U1 U1 N3 C33 43.52(10) 2_666 .
C6 N1 C1 C2 61.63(17) . .
C7 N1 C1 C2 -178.46(13) . .
U1 N1 C1 C2 -63.58(14) . .
C3 N2 C2 C1 -134.15(15) . .
C20 N2 C2 C1 105.96(16) . .
U1 N2 C2 C1 -18.56(17) . .
N1 C1 C2 N2 56.99(18) . .
C20 N2 C3 C4 178.38(14) . .
C2 N2 C3 C4 61.66(18) . .
U1 N2 C3 C4 -63.32(14) . .
C5 N3 C4 C3 -127.51(15) . .
C33 N3 C4 C3 116.60(15) . .
U1 N3 C4 C3 -3.41(17) . .
N2 C3 C4 N3 48.78(19) . .
C4 N3 C5 C6 66.04(18) . .
C33 N3 C5 C6 -172.77(14) . .
U1 N3 C5 C6 -61.53(15) . .
C1 N1 C6 C5 -132.50(15) . .
C7 N1 C6 C5 105.06(16) . .
U1 N1 C6 C5 -12.58(17) . .
N3 C5 C6 N1 49.91(19) . .
C1 N1 C7 C8 42.09(19) . .
C6 N1 C7 C8 163.56(14) . .
U1 N1 C7 C8 -72.96(15) . .
N1 C7 C8 C13 -131.58(16) . .
N1 C7 C8 C9 50.5(2) . .
U1 O1 C9 C8 4.3(3) . .
U1 O1 C9 C10 -176.87(16) . .
C13 C8 C9 O1 177.91(15) . .
C7 C8 C9 O1 -4.2(2) . .
C13 C8 C9 C10 -1.0(2) . .
C7 C8 C9 C10 176.94(15) . .
O1 C9 C10 C11 178.53(16) . .
C8 C9 C10 C11 -2.6(2) . .
O1 C9 C10 C14 -0.8(3) . .
C8 C9 C10 C14 178.08(16) . .
C9 C10 C11 C12 4.7(3) . .
C14 C10 C11 C12 -175.91(17) . .
C10 C11 C12 C13 -3.0(3) . .
C10 C11 C12 C19 176.47(18) . .
C9 C8 C13 C12 2.8(3) . .
C7 C8 C13 C12 -175.19(16) . .
C11 C12 C13 C8 -0.8(3) . .
C19 C12 C13 C8 179.69(17) . .
C11 C10 C14 C15 76.1(2) . .
C9 C10 C14 C15 -104.6(2) . .
C10 C14 C15 C16 67.0(2) . .
C10 C14 C15 C18 -54.9(2) . .
C10 C14 C15 C17 -172.98(17) . .
C3 N2 C20 C21 57.2(2) . .
C2 N2 C20 C21 177.61(15) . .
U1 N2 C20 C21 -54.55(18) . .
N2 C20 C21 C26 -124.71(19) . .
N2 C20 C21 C22 61.5(2) . .
U1 O2 C22 C21 -63.7(2) . .
U1 O2 C22 C23 117.39(17) . .
C26 C21 C22 O2 -179.28(16) . .
C20 C21 C22 O2 -5.5(2) . .
C26 C21 C22 C23 -0.4(3) . .
C20 C21 C22 C23 173.41(16) . .
O2 C22 C23 C24 178.61(16) . .
C21 C22 C23 C24 -0.2(3) . .
O2 C22 C23 C27 -4.2(3) . .
C21 C22 C23 C27 177.00(17) . .
C22 C23 C24 C25 0.4(3) . .
C27 C23 C24 C25 -176.84(18) . .
C23 C24 C25 C26 0.1(3) . .
C23 C24 C25 C32 -177.9(2) . .
C24 C25 C26 C21 -0.8(3) . .
C32 C25 C26 C21 177.3(2) . .
C22 C21 C26 C25 0.9(3) . .
C20 C21 C26 C25 -172.79(18) . .
C24 C23 C27 C28 -85.3(2) . .
C22 C23 C27 C28 97.5(2) . .
C23 C27 C28 C29 -65.2(2) . .
C23 C27 C28 C31 56.9(2) . .
C23 C27 C28 C30 176.38(17) . .
C5 N3 C33 C34 -169.41(14) . .
C4 N3 C33 C34 -48.71(19) . .
U1 N3 C33 C34 76.82(14) . .
N3 C33 C34 C39 128.76(16) . .
N3 C33 C34 C35 -56.6(2) . .
U1 O3 C35 C34 3.9(3) . .
U1 O3 C35 C36 -175.76(14) . .
C39 C34 C35 O3 -179.05(15) . .
C33 C34 C35 O3 6.5(2) . .
C39 C34 C35 C36 0.6(3) . .
C33 C34 C35 C36 -173.86(15) . .
O3 C35 C36 C37 179.09(16) . .
C34 C35 C36 C37 -0.5(3) . .
O3 C35 C36 C40 -2.1(3) . .
C34 C35 C36 C40 178.26(16) . .
C35 C36 C37 C38 0.1(3) . .
C40 C36 C37 C38 -178.63(18) . .
C36 C37 C38 C39 0.2(3) . .
C36 C37 C38 C45 179.38(19) . .
C37 C38 C39 C34 -0.2(3) . .
C45 C38 C39 C34 -179.32(18) . .
C35 C34 C39 C38 -0.2(3) . .
C33 C34 C39 C38 174.32(16) . .
C37 C36 C40 C41 -8.0(3) . .
C35 C36 C40 C41 173.29(16) . .
C36 C40 C41 C44 -60.9(2) . .
C36 C40 C41 C43 -178.19(17) . .
C36 C40 C41 C42 65.9(2) . .
C106 C101 C102 C103 0.0(4) . .
C101 C102 C103 C104 -1.9(4) . .
C102 C103 C104 C105 2.5(4) . .
C103 C104 C105 C106 -1.1(4) . .
C102 C101 C106 C105 1.3(4) . .
C104 C105 C106 C101 -0.7(4) . .
C206 C201 C202 C203 0.1(5) . .
C201 C202 C203 C204 0.9(6) . .
C202 C203 C204 C205 -1.1(6) . .
C203 C204 C205 C206 0.4(5) . .
C204 C205 C206 C201 0.5(5) . .
C202 C201 C206 C205 -0.7(5) . .
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1 PubChem 139123344
