#------------------------------------------------------------------------------
#$Date: 2025-08-20 19:06:18 +0300 (Wed, 20 Aug 2025) $
#$Revision: 301834 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/21/4122189.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_4122189
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, 2(C6 H6)'
_chemical_formula_sum            'C102 H144 N6 O8 U2'
_chemical_formula_weight         2058.29
_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                105.809(1)
_cell_angle_beta                 100.266(1)
_cell_angle_gamma                91.830(1)
_cell_formula_units_Z            1
_cell_length_a                   12.4596(2)
_cell_length_b                   13.1189(2)
_cell_length_c                   15.1900(2)
_cell_measurement_reflns_used    9816
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.95
_cell_measurement_theta_min      2.42
_cell_volume                     2342.23(6)
_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 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47805
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    3.511
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.734
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         10932
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0243
_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)+(0.0265P)²+2.7164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0568
_refine_ls_wR_factor_ref         0.0586
_reflns_number_gt                10015
_reflns_number_total             10932
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja504528n_si_002.cif
_cod_data_source_block           acs1109
_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               4122189
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
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.394987(8) 0.022128(7) 0.063018(7) 0.01612(4) Uani 1 1 d . . .
O1 O 0.29392(15) 0.07990(15) -0.04498(13) 0.0214(4) Uani 1 1 d . . .
O2 O 0.37384(15) 0.17886(14) 0.14433(13) 0.0196(4) Uani 1 1 d . . .
O3 O 0.50463(16) 0.02612(14) 0.19421(13) 0.0193(4) Uani 1 1 d . . .
O4 O 0.46201(15) -0.09414(14) -0.02764(13) 0.0177(4) Uani 1 1 d . . .
N1 N 0.2210(2) -0.12453(19) -0.04004(18) 0.0299(6) Uani 1 1 d . . .
N2 N 0.22305(19) 0.00593(18) 0.15175(17) 0.0217(5) Uani 1 1 d . . .
N3 N 0.3670(2) -0.16348(17) 0.11732(16) 0.0233(5) Uani 1 1 d . . .
C1 C 0.1215(3) -0.0836(3) -0.0095(2) 0.0327(7) Uani 1 1 d . A .
H1A H 0.0579 -0.1345 -0.0447 0.039 Uiso 1 1 calc R . .
H1B H 0.1100 -0.0154 -0.0244 0.039 Uiso 1 1 calc R . .
C2 C 0.1263(2) -0.0663(2) 0.0936(2) 0.0282(6) Uani 1 1 d . A .
H2A H 0.0586 -0.0356 0.1104 0.034 Uiso 1 1 calc R . .
H2B H 0.1293 -0.1358 0.1075 0.034 Uiso 1 1 calc R . .
C3 C 0.2734(3) -0.0340(3) 0.2302(2) 0.0290(7) Uani 1 1 d . A .
H3A H 0.2187 -0.0371 0.2695 0.035 Uiso 1 1 calc R . .
H3B H 0.3353 0.0170 0.2690 0.035 Uiso 1 1 calc R . .
C4 C 0.3153(3) -0.1441(3) 0.1996(2) 0.0330(7) Uani 1 1 d . A .
H4B H 0.3691 -0.1540 0.2524 0.040 Uiso 1 1 calc R . .
H4C H 0.2531 -0.1984 0.1862 0.040 Uiso 1 1 calc R . .
C5 C 0.3235(9) -0.2511(5) 0.0286(6) 0.0202(17) Uani 0.540(17) 1 d P A 1
H5A H 0.3756 -0.2562 -0.0143 0.024 Uiso 0.540(17) 1 calc PR A 1
H5B H 0.3186 -0.3198 0.0437 0.024 Uiso 0.540(17) 1 calc PR A 1
C6 C 0.2130(8) -0.2328(4) -0.0197(5) 0.0239(19) Uani 0.540(17) 1 d P A 1
H6A H 0.1588 -0.2332 0.0206 0.029 Uiso 0.540(17) 1 calc PR A 1
H6B H 0.1890 -0.2900 -0.0787 0.029 Uiso 0.540(17) 1 calc PR A 1
C5A C 0.2856(9) -0.2504(7) 0.0505(7) 0.021(2) Uani 0.460(17) 1 d P A 2
H5A1 H 0.3159 -0.3201 0.0453 0.025 Uiso 0.460(17) 1 calc PR A 2
H5A2 H 0.2172 -0.2517 0.0749 0.025 Uiso 0.460(17) 1 calc PR A 2
C6A C 0.2608(9) -0.2321(5) -0.0441(6) 0.020(2) Uani 0.460(17) 1 d P A 2
H6A1 H 0.3278 -0.2388 -0.0711 0.025 Uiso 0.460(17) 1 calc PR A 2
H6A2 H 0.2043 -0.2875 -0.0855 0.025 Uiso 0.460(17) 1 calc PR A 2
C7 C 0.2179(3) -0.1319(2) -0.1404(2) 0.0321(7) Uani 1 1 d . A .
H7A H 0.2932 -0.1396 -0.1526 0.038 Uiso 1 1 calc R . .
H7B H 0.1724 -0.1974 -0.1790 0.038 Uiso 1 1 calc R . .
C8 C 0.1748(2) -0.0403(2) -0.17230(19) 0.0225(6) Uani 1 1 d . . .
C9 C 0.2177(2) 0.0642(2) -0.12315(19) 0.0212(6) Uani 1 1 d . A .
C10 C 0.1776(2) 0.1483(2) -0.1571(2) 0.0235(6) Uani 1 1 d . . .
C11 C 0.0999(3) 0.1238(3) -0.2397(2) 0.0278(6) Uani 1 1 d . A .
H11A H 0.0753 0.1805 -0.2636 0.033 Uiso 1 1 calc R . .
C12 C 0.0566(2) 0.0214(3) -0.2888(2) 0.0269(6) Uani 1 1 d . . .
C13 C 0.0947(2) -0.0603(2) -0.25307(19) 0.0245(6) Uani 1 1 d . A .
H13A H 0.0655 -0.1313 -0.2844 0.029 Uiso 1 1 calc R . .
C14 C 0.2179(2) 0.2637(2) -0.1089(2) 0.0251(6) Uani 1 1 d . A .
H14A H 0.2315 0.2981 -0.1568 0.030 Uiso 1 1 calc R . .
H14B H 0.2889 0.2660 -0.0667 0.030 Uiso 1 1 calc R . .
C15 C 0.1399(3) 0.3302(2) -0.0514(2) 0.0301(7) Uani 1 1 d . . .
C16 C 0.1269(3) 0.2847(3) 0.0285(2) 0.0343(7) Uani 1 1 d . A .
H16A H 0.0786 0.3270 0.0656 0.052 Uiso 1 1 calc R . .
H16B H 0.1987 0.2869 0.0680 0.052 Uiso 1 1 calc R . .
H16C H 0.0950 0.2109 0.0032 0.052 Uiso 1 1 calc R . .
C17 C 0.1897(3) 0.4460(3) -0.0135(3) 0.0371(8) Uani 1 1 d . A .
H17A H 0.1423 0.4886 0.0244 0.056 Uiso 1 1 calc R . .
H17B H 0.1963 0.4746 -0.0658 0.056 Uiso 1 1 calc R . .
H17C H 0.2624 0.4487 0.0249 0.056 Uiso 1 1 calc R . .
C18 C 0.0272(3) 0.3308(3) -0.1110(3) 0.0400(8) Uani 1 1 d . A .
H18A H -0.0181 0.3763 -0.0728 0.060 Uiso 1 1 calc R . .
H18B H -0.0081 0.2582 -0.1349 0.060 Uiso 1 1 calc R . .
H18C H 0.0357 0.3584 -0.1634 0.060 Uiso 1 1 calc R . .
C19 C -0.0255(3) -0.0023(3) -0.3792(2) 0.0365(8) Uani 1 1 d . A .
H19A H -0.0876 -0.0484 -0.3766 0.055 Uiso 1 1 calc R . .
H19B H 0.0092 -0.0382 -0.4310 0.055 Uiso 1 1 calc R . .
H19C H -0.0515 0.0644 -0.3887 0.055 Uiso 1 1 calc R . .
C20 C 0.1807(3) 0.1119(2) 0.1872(3) 0.0405(9) Uani 1 1 d . A .
H20A H 0.1490 0.1357 0.1323 0.049 Uiso 1 1 calc R . .
H20B H 0.1198 0.1010 0.2185 0.049 Uiso 1 1 calc R . .
C21 C 0.2575(3) 0.2012(2) 0.2529(3) 0.0379(8) Uani 1 1 d . . .
C22 C 0.3510(3) 0.2351(2) 0.2257(2) 0.0255(6) Uani 1 1 d . A .
C23 C 0.4171(3) 0.3262(2) 0.2815(2) 0.0272(6) Uani 1 1 d . . .
C24 C 0.3847(3) 0.3826(2) 0.3640(2) 0.0383(8) Uani 1 1 d . A .
H24A H 0.4279 0.4454 0.4019 0.046 Uiso 1 1 calc R . .
C25 C 0.2932(4) 0.3510(3) 0.3926(3) 0.0521(12) Uani 1 1 d . . .
C26 C 0.2318(4) 0.2591(3) 0.3366(3) 0.0544(12) Uani 1 1 d . A .
H26A H 0.1699 0.2347 0.3560 0.065 Uiso 1 1 calc R . .
C27 C 0.5222(3) 0.3618(2) 0.2579(2) 0.0260(6) Uani 1 1 d . A .
H27A H 0.5538 0.2978 0.2243 0.031 Uiso 1 1 calc R . .
H27B H 0.5744 0.3947 0.3171 0.031 Uiso 1 1 calc R . .
C28 C 0.5145(2) 0.4410(2) 0.1985(2) 0.0248(6) Uani 1 1 d . . .
C29 C 0.4525(3) 0.5356(3) 0.2392(3) 0.0494(11) Uani 1 1 d . A .
H29A H 0.4494 0.5849 0.2007 0.074 Uiso 1 1 calc R . .
H29B H 0.4903 0.5724 0.3029 0.074 Uiso 1 1 calc R . .
H29C H 0.3779 0.5104 0.2401 0.074 Uiso 1 1 calc R . .
C30 C 0.6311(3) 0.4809(3) 0.1982(2) 0.0337(7) Uani 1 1 d . A .
H30A H 0.6286 0.5287 0.1584 0.051 Uiso 1 1 calc R . .
H30B H 0.6719 0.4202 0.1741 0.051 Uiso 1 1 calc R . .
H30C H 0.6675 0.5193 0.2620 0.051 Uiso 1 1 calc R . .
C31 C 0.4580(3) 0.3847(3) 0.0992(2) 0.0378(8) Uani 1 1 d . A .
H31A H 0.4581 0.4337 0.0606 0.057 Uiso 1 1 calc R . .
H31B H 0.3823 0.3612 0.0985 0.057 Uiso 1 1 calc R . .
H31C H 0.4969 0.3229 0.0743 0.057 Uiso 1 1 calc R . .
C32 C 0.2626(5) 0.4153(3) 0.4826(3) 0.0800(19) Uani 1 1 d . A .
H32A H 0.2028 0.3760 0.4968 0.120 Uiso 1 1 calc R . .
H32B H 0.2389 0.4836 0.4755 0.120 Uiso 1 1 calc R . .
H32C H 0.3263 0.4278 0.5336 0.120 Uiso 1 1 calc R . .
C33 C 0.4803(2) -0.1978(2) 0.13529(19) 0.0222(6) Uani 1 1 d . A .
H33A H 0.4743 -0.2733 0.1351 0.027 Uiso 1 1 calc R . .
H33B H 0.5155 -0.1940 0.0826 0.027 Uiso 1 1 calc R . .
C34 C 0.5540(2) -0.1365(2) 0.22351(19) 0.0187(5) Uani 1 1 d . . .
C35 C 0.5654(2) -0.0249(2) 0.24901(19) 0.0184(5) Uani 1 1 d . A .
C36 C 0.6397(2) 0.0294(2) 0.33147(19) 0.0203(5) Uani 1 1 d . . .
C37 C 0.7065(2) -0.0298(2) 0.3781(2) 0.0244(6) Uani 1 1 d . A .
H37A H 0.7616 0.0071 0.4298 0.029 Uiso 1 1 calc R . .
C38 C 0.6970(2) -0.1404(2) 0.3530(2) 0.0244(6) Uani 1 1 d . . .
C39 C 0.6176(2) -0.1919(2) 0.2763(2) 0.0215(6) Uani 1 1 d . A .
H39A H 0.6061 -0.2672 0.2594 0.026 Uiso 1 1 calc R . .
C40 C 0.6483(3) 0.1486(2) 0.37191(19) 0.0235(6) Uani 1 1 d . A .
H40A H 0.6075 0.1798 0.3249 0.028 Uiso 1 1 calc R . .
H40B H 0.7261 0.1757 0.3839 0.028 Uiso 1 1 calc R . .
C41 C 0.6041(3) 0.1877(2) 0.4639(2) 0.0333(7) Uani 1 1 d . . .
C42 C 0.6662(4) 0.1496(3) 0.5445(2) 0.0467(10) Uani 1 1 d . A .
H42A H 0.6417 0.1849 0.6023 0.070 Uiso 1 1 calc R . .
H42B H 0.7449 0.1673 0.5522 0.070 Uiso 1 1 calc R . .
H42C H 0.6514 0.0725 0.5305 0.070 Uiso 1 1 calc R . .
C43 C 0.6203(4) 0.3093(2) 0.4940(2) 0.0439(9) Uani 1 1 d . A .
H43A H 0.5914 0.3373 0.5509 0.066 Uiso 1 1 calc R . .
H43B H 0.5813 0.3366 0.4443 0.066 Uiso 1 1 calc R . .
H43C H 0.6985 0.3320 0.5059 0.066 Uiso 1 1 calc R . .
C44 C 0.4838(3) 0.1507(3) 0.4465(3) 0.0437(9) Uani 1 1 d . A .
H44A H 0.4552 0.1786 0.5037 0.066 Uiso 1 1 calc R . .
H44B H 0.4748 0.0729 0.4278 0.066 Uiso 1 1 calc R . .
H44C H 0.4434 0.1769 0.3966 0.066 Uiso 1 1 calc R . .
C45 C 0.7697(3) -0.2003(2) 0.4077(2) 0.0328(7) Uani 1 1 d . A .
H45A H 0.7626 -0.2757 0.3727 0.049 Uiso 1 1 calc R . .
H45B H 0.7478 -0.1927 0.4679 0.049 Uiso 1 1 calc R . .
H45C H 0.8459 -0.1715 0.4183 0.049 Uiso 1 1 calc R . .
C101 C -0.1326(4) 0.4123(3) -0.3084(3) 0.118(3) Uani 1 1 d G . .
H101 H -0.1959 0.3698 -0.3087 0.141 Uiso 1 1 calc R . .
C102 C -0.1176(3) 0.5187(4) -0.2570(3) 0.0829(17) Uani 1 1 d G . .
H102 H -0.1706 0.5490 -0.2221 0.099 Uiso 1 1 calc R . .
C103 C -0.0249(4) 0.5809(3) -0.2565(3) 0.118(3) Uani 1 1 d G . .
H103 H -0.0146 0.6536 -0.2214 0.142 Uiso 1 1 calc R . .
C104 C 0.0528(3) 0.5366(5) -0.3075(4) 0.129(3) Uani 1 1 d G . .
H104 H 0.1161 0.5791 -0.3072 0.155 Uiso 1 1 calc R . .
C105 C 0.0378(4) 0.4301(6) -0.3590(4) 0.143(4) Uani 1 1 d G . .
H105 H 0.0909 0.3999 -0.3938 0.171 Uiso 1 1 calc R . .
C106 C -0.0549(5) 0.3680(4) -0.3594(3) 0.139(3) Uani 1 1 d G . .
H106 H -0.0651 0.2952 -0.3946 0.166 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 157.50(7) . .
O4 U1 O3 99.29(7) . .
O2 U1 O3 80.46(7) . .
O4 U1 O1 96.21(7) . .
O2 U1 O1 80.03(7) . .
O3 U1 O1 159.41(7) . .
O4 U1 O4 70.82(7) . 2_655
O2 U1 O4 86.78(7) . 2_655
O3 U1 O4 85.72(7) . 2_655
O1 U1 O4 86.67(7) . 2_655
O4 U1 N2 130.04(7) . .
O2 U1 N2 72.44(7) . .
O3 U1 N2 87.25(7) . .
O1 U1 N2 93.10(7) . .
O4 U1 N2 158.90(7) 2_655 .
O4 U1 N1 74.29(7) . .
O2 U1 N1 123.23(7) . .
O3 U1 N1 129.46(7) . .
O1 U1 N1 68.02(7) . .
O4 U1 N1 133.88(8) 2_655 .
N2 U1 N1 64.23(8) . .
O4 U1 N3 74.43(7) . .
O2 U1 N3 124.68(7) . .
O3 U1 N3 67.24(7) . .
O1 U1 N3 130.62(7) . .
O4 U1 N3 131.23(7) 2_655 .
N2 U1 N3 62.72(7) . .
N1 U1 N3 62.74(7) . .
O4 U1 U1 36.75(5) . 2_655
O2 U1 U1 120.82(5) . 2_655
O3 U1 U1 92.78(5) . 2_655
O1 U1 U1 91.57(5) . 2_655
O4 U1 U1 34.07(5) 2_655 2_655
N2 U1 U1 166.56(5) . 2_655
N1 U1 U1 106.17(6) . 2_655
N3 U1 U1 104.97(5) . 2_655
C9 O1 U1 151.85(18) . .
C22 O2 U1 144.04(17) . .
C35 O3 U1 149.99(16) . .
U1 O4 U1 109.18(7) . 2_655
C1 N1 C7 111.8(2) . .
C1 N1 C6A 127.2(6) . .
C7 N1 C6A 96.2(4) . .
C1 N1 C6 98.6(5) . .
C7 N1 C6 114.1(4) . .
C1 N1 U1 107.02(17) . .
C7 N1 U1 106.89(19) . .
C6A N1 U1 106.0(3) . .
C6 N1 U1 118.0(3) . .
C3 N2 C2 110.7(2) . .
C3 N2 C20 110.6(3) . .
C2 N2 C20 106.0(2) . .
C3 N2 U1 102.86(16) . .
C2 N2 U1 115.48(17) . .
C20 N2 U1 111.36(17) . .
C4 N3 C33 112.7(2) . .
C4 N3 C5A 99.1(5) . .
C33 N3 C5A 113.3(4) . .
C4 N3 C5 122.5(5) . .
C33 N3 C5 97.2(4) . .
C4 N3 U1 111.79(17) . .
C33 N3 U1 104.13(15) . .
C5A N3 U1 116.1(4) . .
C5 N3 U1 106.2(3) . .
N1 C1 C2 113.0(3) . .
N1 C1 H1A 109.0 . .
C2 C1 H1A 109.0 . .
N1 C1 H1B 109.0 . .
C2 C1 H1B 109.0 . .
H1A C1 H1B 107.8 . .
N2 C2 C1 112.3(2) . .
N2 C2 H2A 109.1 . .
C1 C2 H2A 109.1 . .
N2 C2 H2B 109.1 . .
C1 C2 H2B 109.1 . .
H2A C2 H2B 107.9 . .
N2 C3 C4 113.8(2) . .
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 115.3(2) . .
N3 C4 H4B 108.4 . .
C3 C4 H4B 108.4 . .
N3 C4 H4C 108.4 . .
C3 C4 H4C 108.4 . .
H4B C4 H4C 107.5 . .
C6 C5 N3 112.5(7) . .
C6 C5 H5A 109.1 . .
N3 C5 H5A 109.1 . .
C6 C5 H5B 109.1 . .
N3 C5 H5B 109.1 . .
H5A C5 H5B 107.8 . .
C5 C6 N1 108.6(8) . .
C5 C6 H6A 110.0 . .
N1 C6 H6A 110.0 . .
C5 C6 H6B 110.0 . .
N1 C6 H6B 110.0 . .
H6A C6 H6B 108.4 . .
C6A C5A N3 110.6(8) . .
C6A C5A H5A1 109.5 . .
N3 C5A H5A1 109.5 . .
C6A C5A H5A2 109.5 . .
N3 C5A H5A2 109.5 . .
H5A1 C5A H5A2 108.1 . .
N1 C6A C5A 112.1(8) . .
N1 C6A H6A1 109.2 . .
C5A C6A H6A1 109.2 . .
N1 C6A H6A2 109.2 . .
C5A C6A H6A2 109.2 . .
H6A1 C6A H6A2 107.9 . .
C8 C7 N1 116.0(2) . .
C8 C7 H7A 108.3 . .
N1 C7 H7A 108.3 . .
C8 C7 H7B 108.3 . .
N1 C7 H7B 108.3 . .
H7A C7 H7B 107.4 . .
C13 C8 C9 120.7(3) . .
C13 C8 C7 119.1(3) . .
C9 C8 C7 120.2(3) . .
O1 C9 C8 118.7(3) . .
O1 C9 C10 122.7(3) . .
C8 C9 C10 118.6(3) . .
C11 C10 C9 118.4(3) . .
C11 C10 C14 118.9(3) . .
C9 C10 C14 122.7(3) . .
C12 C11 C10 123.7(3) . .
C12 C11 H11A 118.2 . .
C10 C11 H11A 118.2 . .
C11 C12 C13 117.2(3) . .
C11 C12 C19 122.1(3) . .
C13 C12 C19 120.7(3) . .
C12 C13 C8 121.4(3) . .
C12 C13 H13A 119.3 . .
C8 C13 H13A 119.3 . .
C10 C14 C15 115.7(2) . .
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 109.4(3) . .
C16 C15 C17 110.4(3) . .
C18 C15 C17 107.1(3) . .
C16 C15 C14 109.1(3) . .
C18 C15 C14 112.2(3) . .
C17 C15 C14 108.6(2) . .
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 . .
C21 C20 N2 119.2(3) . .
C21 C20 H20A 107.5 . .
N2 C20 H20A 107.5 . .
C21 C20 H20B 107.5 . .
N2 C20 H20B 107.5 . .
H20A C20 H20B 107.0 . .
C26 C21 C22 118.9(3) . .
C26 C21 C20 121.0(3) . .
C22 C21 C20 119.8(3) . .
O2 C22 C21 118.0(3) . .
O2 C22 C23 121.3(3) . .
C21 C22 C23 120.7(3) . .
C22 C23 C24 117.5(3) . .
C22 C23 C27 122.4(3) . .
C24 C23 C27 120.0(3) . .
C25 C24 C23 123.1(3) . .
C25 C24 H24A 118.5 . .
C23 C24 H24A 118.5 . .
C24 C25 C26 117.5(3) . .
C24 C25 C32 120.6(4) . .
C26 C25 C32 121.9(4) . .
C25 C26 C21 122.3(3) . .
C25 C26 H26A 118.8 . .
C21 C26 H26A 118.8 . .
C23 C27 C28 117.1(3) . .
C23 C27 H27A 108.0 . .
C28 C27 H27A 108.0 . .
C23 C27 H27B 108.0 . .
C28 C27 H27B 108.0 . .
H27A C27 H27B 107.3 . .
C31 C28 C29 110.0(3) . .
C31 C28 C30 109.0(3) . .
C29 C28 C30 109.2(3) . .
C31 C28 C27 109.7(2) . .
C29 C28 C27 111.1(3) . .
C30 C28 C27 107.8(3) . .
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 116.7(2) . .
C34 C33 H33A 108.1 . .
N3 C33 H33A 108.1 . .
C34 C33 H33B 108.1 . .
N3 C33 H33B 108.1 . .
H33A C33 H33B 107.3 . .
C39 C34 C35 120.6(3) . .
C39 C34 C33 118.6(2) . .
C35 C34 C33 120.6(2) . .
O3 C35 C34 118.9(2) . .
O3 C35 C36 122.6(2) . .
C34 C35 C36 118.5(2) . .
C37 C36 C35 118.4(2) . .
C37 C36 C40 118.7(3) . .
C35 C36 C40 123.0(2) . .
C36 C37 C38 123.4(3) . .
C36 C37 H37A 118.3 . .
C38 C37 H37A 118.3 . .
C39 C38 C37 116.9(3) . .
C39 C38 C45 122.0(3) . .
C37 C38 C45 121.1(3) . .
C38 C39 C34 121.8(2) . .
C38 C39 H39A 119.1 . .
C34 C39 H39A 119.1 . .
C36 C40 C41 114.7(2) . .
C36 C40 H40A 108.6 . .
C41 C40 H40A 108.6 . .
C36 C40 H40B 108.6 . .
C41 C40 H40B 108.6 . .
H40A C40 H40B 107.6 . .
C44 C41 C43 110.4(3) . .
C44 C41 C42 109.2(3) . .
C43 C41 C42 107.2(3) . .
C44 C41 C40 109.6(3) . .
C43 C41 C40 106.9(3) . .
C42 C41 C40 113.5(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 . .
C102 C101 C106 120.0 . .
C102 C101 H101 120.0 . .
C106 C101 H101 120.0 . .
C103 C102 C101 120.0 . .
C103 C102 H102 120.0 . .
C101 C102 H102 120.0 . .
C104 C103 C102 120.0 . .
C104 C103 H103 120.0 . .
C102 C103 H103 120.0 . .
C103 C104 C105 120.0 . .
C103 C104 H104 120.0 . .
C105 C104 H104 120.0 . .
C106 C105 C104 120.0 . .
C106 C105 H105 120.0 . .
C104 C105 H105 120.0 . .
C105 C106 C101 120.0 . .
C105 C106 H106 120.0 . .
C101 C106 H106 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 2.0657(18) .
U1 O2 2.1423(18) .
U1 O3 2.1929(19) .
U1 O1 2.2030(19) .
U1 O4 2.2059(17) 2_655
U1 N2 2.758(2) .
U1 N1 2.781(2) .
U1 N3 2.806(2) .
U1 U1 3.4824(2) 2_655
O1 C9 1.344(3) .
O2 C22 1.340(3) .
O3 C35 1.352(3) .
O4 U1 2.2059(17) 2_655
N1 C1 1.468(4) .
N1 C7 1.495(4) .
N1 C6A 1.500(7) .
N1 C6 1.537(7) .
N2 C3 1.477(4) .
N2 C2 1.491(4) .
N2 C20 1.497(4) .
N3 C4 1.472(4) .
N3 C33 1.497(4) .
N3 C5A 1.512(9) .
N3 C5 1.513(7) .
C1 C2 1.509(4) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.530(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4B 0.9900 .
C4 H4C 0.9900 .
C5 C6 1.500(14) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C5A C6A 1.500(16) .
C5A H5A1 0.9900 .
C5A H5A2 0.9900 .
C6A H6A1 0.9900 .
C6A H6A2 0.9900 .
C7 C8 1.494(4) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C13 1.393(4) .
C8 C9 1.405(4) .
C9 C10 1.410(4) .
C10 C11 1.394(4) .
C10 C14 1.515(4) .
C11 C12 1.384(4) .
C11 H11A 0.9500 .
C12 C13 1.387(4) .
C12 C19 1.509(4) .
C13 H13A 0.9500 .
C14 C15 1.551(4) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 C16 1.521(4) .
C15 C18 1.530(5) .
C15 C17 1.537(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 1.494(5) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C26 1.389(5) .
C21 C22 1.401(4) .
C22 C23 1.401(4) .
C23 C24 1.405(4) .
C23 C27 1.510(4) .
C24 C25 1.380(5) .
C24 H24A 0.9500 .
C25 C26 1.383(6) .
C25 C32 1.518(5) .
C26 H26A 0.9500 .
C27 C28 1.547(4) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C31 1.515(4) .
C28 C29 1.527(4) .
C28 C30 1.529(4) .
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 1.487(4) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C39 1.389(4) .
C34 C35 1.403(4) .
C35 C36 1.411(4) .
C36 C37 1.390(4) .
C36 C40 1.508(4) .
C37 C38 1.391(4) .
C37 H37A 0.9500 .
C38 C39 1.382(4) .
C38 C45 1.504(4) .
C39 H39A 0.9500 .
C40 C41 1.556(4) .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 C44 1.515(5) .
C41 C43 1.532(4) .
C41 C42 1.539(5) .
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 1.3900 .
C101 C106 1.3900 .
C101 H101 0.9500 .
C102 C103 1.3900 .
C102 H102 0.9500 .
C103 C104 1.3900 .
C103 H103 0.9500 .
C104 C105 1.3900 .
C104 H104 0.9500 .
C105 C106 1.3900 .
C105 H105 0.9500 .
C106 H106 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 54.7(4) . .
O2 U1 O1 C9 -147.7(4) . .
O3 U1 O1 C9 -166.6(3) . .
O4 U1 O1 C9 124.9(4) 2_655 .
N2 U1 O1 C9 -76.2(4) . .
N1 U1 O1 C9 -15.6(4) . .
N3 U1 O1 C9 -20.1(4) . .
U1 U1 O1 C9 91.2(4) 2_655 .
O4 U1 O2 C22 -142.4(3) . .
O3 U1 O2 C22 -51.1(3) . .
O1 U1 O2 C22 135.5(3) . .
O4 U1 O2 C22 -137.3(3) 2_655 .
N2 U1 O2 C22 39.0(3) . .
N1 U1 O2 C22 80.2(3) . .
N3 U1 O2 C22 2.5(3) . .
U1 U1 O2 C22 -138.6(3) 2_655 .
O4 U1 O3 C35 -36.4(3) . .
O2 U1 O3 C35 166.4(3) . .
O1 U1 O3 C35 -174.7(3) . .
O4 U1 O3 C35 -106.1(3) 2_655 .
N2 U1 O3 C35 93.8(3) . .
N1 U1 O3 C35 40.9(4) . .
N3 U1 O3 C35 32.3(3) . .
U1 U1 O3 C35 -72.8(3) 2_655 .
O2 U1 O4 U1 5.4(2) . 2_655
O3 U1 O4 U1 -82.12(8) . 2_655
O1 U1 O4 U1 84.28(8) . 2_655
O4 U1 O4 U1 0.0 2_655 2_655
N2 U1 O4 U1 -176.37(7) . 2_655
N1 U1 O4 U1 149.34(10) . 2_655
N3 U1 O4 U1 -145.22(9) . 2_655
O4 U1 N1 C1 -177.59(19) . .
O2 U1 N1 C1 -13.2(2) . .
O3 U1 N1 C1 93.23(19) . .
O1 U1 N1 C1 -74.01(18) . .
O4 U1 N1 C1 -135.65(17) 2_655 .
N2 U1 N1 C1 31.03(17) . .
N3 U1 N1 C1 102.13(19) . .
U1 U1 N1 C1 -159.06(17) 2_655 .
O4 U1 N1 C7 -57.69(17) . .
O2 U1 N1 C7 106.71(18) . .
O3 U1 N1 C7 -146.88(16) . .
O1 U1 N1 C7 45.88(17) . .
O4 U1 N1 C7 -15.8(2) 2_655 .
N2 U1 N1 C7 150.92(19) . .
N3 U1 N1 C7 -137.97(19) . .
U1 U1 N1 C7 -39.17(18) 2_655 .
O4 U1 N1 C6A 44.2(5) . .
O2 U1 N1 C6A -151.4(5) . .
O3 U1 N1 C6A -45.0(5) . .
O1 U1 N1 C6A 147.7(5) . .
O4 U1 N1 C6A 86.1(5) 2_655 .
N2 U1 N1 C6A -107.2(5) . .
N3 U1 N1 C6A -36.1(5) . .
U1 U1 N1 C6A 62.7(5) 2_655 .
O4 U1 N1 C6 72.5(5) . .
O2 U1 N1 C6 -123.1(5) . .
O3 U1 N1 C6 -16.7(5) . .
O1 U1 N1 C6 176.1(5) . .
O4 U1 N1 C6 114.4(5) 2_655 .
N2 U1 N1 C6 -78.9(5) . .
N3 U1 N1 C6 -7.8(5) . .
U1 U1 N1 C6 91.0(5) 2_655 .
O4 U1 N2 C3 78.87(18) . .
O2 U1 N2 C3 -101.83(17) . .
O3 U1 N2 C3 -20.97(16) . .
O1 U1 N2 C3 179.64(16) . .
O4 U1 N2 C3 -91.6(2) 2_655 .
N1 U1 N2 C3 115.89(17) . .
N3 U1 N2 C3 44.76(16) . .
U1 U1 N2 C3 69.5(3) 2_655 .
O4 U1 N2 C2 -41.8(2) . .
O2 U1 N2 C2 137.5(2) . .
O3 U1 N2 C2 -141.62(19) . .
O1 U1 N2 C2 59.00(19) . .
O4 U1 N2 C2 147.8(2) 2_655 .
N1 U1 N2 C2 -4.75(17) . .
N3 U1 N2 C2 -75.88(18) . .
U1 U1 N2 C2 -51.2(3) 2_655 .
O4 U1 N2 C20 -162.7(2) . .
O2 U1 N2 C20 16.6(2) . .
O3 U1 N2 C20 97.5(2) . .
O1 U1 N2 C20 -61.9(2) . .
O4 U1 N2 C20 26.9(3) 2_655 .
N1 U1 N2 C20 -125.6(2) . .
N3 U1 N2 C20 163.2(2) . .
U1 U1 N2 C20 -172.0(2) 2_655 .
O4 U1 N3 C4 177.9(2) . .
O2 U1 N3 C4 11.1(2) . .
O3 U1 N3 C4 70.55(19) . .
O1 U1 N3 C4 -97.29(19) . .
O4 U1 N3 C4 132.17(18) 2_655 .
N2 U1 N3 C4 -28.53(18) . .
N1 U1 N3 C4 -102.0(2) . .
U1 U1 N3 C4 157.24(18) 2_655 .
O4 U1 N3 C33 55.92(16) . .
O2 U1 N3 C33 -110.86(16) . .
O3 U1 N3 C33 -51.45(15) . .
O1 U1 N3 C33 140.70(15) . .
O4 U1 N3 C33 10.17(19) 2_655 .
N2 U1 N3 C33 -150.54(18) . .
N1 U1 N3 C33 135.99(18) . .
U1 U1 N3 C33 35.24(16) 2_655 .
O4 U1 N3 C5A -69.3(5) . .
O2 U1 N3 C5A 123.9(5) . .
O3 U1 N3 C5A -176.7(5) . .
O1 U1 N3 C5A 15.4(6) . .
O4 U1 N3 C5A -115.1(5) 2_655 .
N2 U1 N3 C5A 84.2(5) . .
N1 U1 N3 C5A 10.7(5) . .
U1 U1 N3 C5A -90.0(5) 2_655 .
O4 U1 N3 C5 -46.1(5) . .
O2 U1 N3 C5 147.1(4) . .
O3 U1 N3 C5 -153.5(5) . .
O1 U1 N3 C5 38.7(5) . .
O4 U1 N3 C5 -91.8(5) 2_655 .
N2 U1 N3 C5 107.4(5) . .
N1 U1 N3 C5 34.0(4) . .
U1 U1 N3 C5 -66.8(5) 2_655 .
C7 N1 C1 C2 -175.0(2) . .
C6A N1 C1 C2 68.2(5) . .
C6 N1 C1 C2 64.6(3) . .
U1 N1 C1 C2 -58.3(3) . .
C3 N2 C2 C1 -138.4(3) . .
C20 N2 C2 C1 101.7(3) . .
U1 N2 C2 C1 -22.1(3) . .
N1 C1 C2 N2 56.1(3) . .
C2 N2 C3 C4 60.9(3) . .
C20 N2 C3 C4 178.0(2) . .
U1 N2 C3 C4 -63.0(2) . .
C33 N3 C4 C3 125.0(3) . .
C5A N3 C4 C3 -114.9(4) . .
C5 N3 C4 C3 -119.5(4) . .
U1 N3 C4 C3 8.1(3) . .
N2 C3 C4 N3 38.6(4) . .
C4 N3 C5 C6 66.2(9) . .
C33 N3 C5 C6 -170.9(9) . .
C5A N3 C5 C6 54.8(15) . .
U1 N3 C5 C6 -63.8(10) . .
N3 C5 C6 N1 57.1(12) . .
C1 N1 C6 C5 -134.8(8) . .
C7 N1 C6 C5 106.6(7) . .
C6A N1 C6 C5 51.2(10) . .
U1 N1 C6 C5 -20.2(10) . .
C4 N3 C5A C6A 136.6(10) . .
C33 N3 C5A C6A -103.7(9) . .
C5 N3 C5A C6A -53.1(14) . .
U1 N3 C5A C6A 16.8(12) . .
C1 N1 C6A C5A -62.3(10) . .
C7 N1 C6A C5A 174.2(9) . .
C6 N1 C6A C5A -54.9(12) . .
U1 N1 C6A C5A 64.6(11) . .
N3 C5A C6A N1 -55.6(14) . .
C1 N1 C7 C8 42.1(4) . .
C6A N1 C7 C8 176.5(5) . .
C6 N1 C7 C8 153.0(5) . .
U1 N1 C7 C8 -74.6(3) . .
N1 C7 C8 C13 -130.7(3) . .
N1 C7 C8 C9 51.7(4) . .
U1 O1 C9 C8 -4.9(5) . .
U1 O1 C9 C10 174.0(2) . .
C13 C8 C9 O1 179.3(2) . .
C7 C8 C9 O1 -3.1(4) . .
C13 C8 C9 C10 0.3(4) . .
C7 C8 C9 C10 177.9(3) . .
O1 C9 C10 C11 178.9(3) . .
C8 C9 C10 C11 -2.2(4) . .
O1 C9 C10 C14 0.6(4) . .
C8 C9 C10 C14 179.6(3) . .
C9 C10 C11 C12 2.5(4) . .
C14 C10 C11 C12 -179.2(3) . .
C10 C11 C12 C13 -0.7(4) . .
C10 C11 C12 C19 -178.6(3) . .
C11 C12 C13 C8 -1.3(4) . .
C19 C12 C13 C8 176.6(3) . .
C9 C8 C13 C12 1.6(4) . .
C7 C8 C13 C12 -176.1(3) . .
C11 C10 C14 C15 78.4(3) . .
C9 C10 C14 C15 -103.4(3) . .
C10 C14 C15 C16 63.6(3) . .
C10 C14 C15 C18 -57.8(4) . .
C10 C14 C15 C17 -176.0(3) . .
C3 N2 C20 C21 56.6(4) . .
C2 N2 C20 C21 176.6(3) . .
U1 N2 C20 C21 -57.1(4) . .
N2 C20 C21 C26 -128.6(4) . .
N2 C20 C21 C22 58.6(5) . .
U1 O2 C22 C21 -51.3(5) . .
U1 O2 C22 C23 129.8(3) . .
C26 C21 C22 O2 -179.4(3) . .
C20 C21 C22 O2 -6.4(5) . .
C26 C21 C22 C23 -0.5(5) . .
C20 C21 C22 C23 172.5(3) . .
O2 C22 C23 C24 177.7(3) . .
C21 C22 C23 C24 -1.2(5) . .
O2 C22 C23 C27 -5.0(5) . .
C21 C22 C23 C27 176.2(3) . .
C22 C23 C24 C25 1.3(5) . .
C27 C23 C24 C25 -176.1(3) . .
C23 C24 C25 C26 0.3(6) . .
C23 C24 C25 C32 180.0(4) . .
C24 C25 C26 C21 -2.0(7) . .
C32 C25 C26 C21 178.3(4) . .
C22 C21 C26 C25 2.2(6) . .
C20 C21 C26 C25 -170.7(4) . .
C22 C23 C27 C28 91.7(3) . .
C24 C23 C27 C28 -91.0(4) . .
C23 C27 C28 C31 -71.5(3) . .
C23 C27 C28 C29 50.3(4) . .
C23 C27 C28 C30 170.0(2) . .
C4 N3 C33 C34 -45.7(3) . .
C5A N3 C33 C34 -157.3(5) . .
C5 N3 C33 C34 -175.6(4) . .
U1 N3 C33 C34 75.7(2) . .
N3 C33 C34 C39 136.1(3) . .
N3 C33 C34 C35 -48.9(4) . .
U1 O3 C35 C34 -11.0(5) . .
U1 O3 C35 C36 169.4(2) . .
C39 C34 C35 O3 177.9(2) . .
C33 C34 C35 O3 2.9(4) . .
C39 C34 C35 C36 -2.5(4) . .
C33 C34 C35 C36 -177.4(2) . .
O3 C35 C36 C37 -173.5(2) . .
C34 C35 C36 C37 6.9(4) . .
O3 C35 C36 C40 7.5(4) . .
C34 C35 C36 C40 -172.1(3) . .
C35 C36 C37 C38 -6.4(4) . .
C40 C36 C37 C38 172.6(3) . .
C36 C37 C38 C39 1.2(4) . .
C36 C37 C38 C45 -178.2(3) . .
C37 C38 C39 C34 3.5(4) . .
C45 C38 C39 C34 -177.1(3) . .
C35 C34 C39 C38 -2.8(4) . .
C33 C34 C39 C38 172.2(3) . .
C37 C36 C40 C41 -69.8(4) . .
C35 C36 C40 C41 109.2(3) . .
C36 C40 C41 C44 -60.5(3) . .
C36 C40 C41 C43 179.7(3) . .
C36 C40 C41 C42 61.8(4) . .
C106 C101 C102 C103 0.0 . .
C101 C102 C103 C104 0.0 . .
C102 C103 C104 C105 0.0 . .
C103 C104 C105 C106 0.0 . .
C104 C105 C106 C101 0.0 . .
C102 C101 C106 C105 0.0 . .
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1 PubChem 139123345
