#------------------------------------------------------------------------------
#$Date: 2025-08-18 23:06:14 +0200 (Mon 18 de Aug de 2025) $
#$Revision: 301780 $
#$URL: svn://www.crystallography.net/cod/cif/1/55/20/1552026.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_1552026
loop_
_publ_author_name
'Dominik P. Halter'
'Frank W. Heinemann'
'Laurent Maron'
'Karsten Meyer'
_publ_section_title
;
 The role of uranium-arene bonding in H2O reduction catalysis
;
_journal_name_full               'Nature Chemistry'
_journal_page_first              259
_journal_page_last               267
_journal_paper_doi               10.1038/nchem.2899
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C60 H78 N3 O3 U, C7 H8'
_chemical_formula_sum            'C67 H86 N3 O3 U'
_chemical_formula_weight         1219.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 92.049(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4665(5)
_cell_length_b                   18.1330(7)
_cell_length_c                   19.8470(7)
_cell_measurement_reflns_used    9777
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.33
_cell_volume                     5562.6(3)
_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  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_radiation_source         'ImuS high brilliance micro-focus tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            101617
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.802
_diffrn_reflns_theta_min         1.522
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.968
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0566 before and 0.0444 after correction.
The Ratio of minimum to maximum transmission is 0.8976.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             2500
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         14494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0183P)²+5.6745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0506
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12233
_reflns_number_total             14494
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            nchem.2899-s4.cif
_cod_data_source_block           dh1608
_cod_database_code               1552026
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.819
_shelx_estimated_absorpt_t_min   0.632
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C33(H33), C34(H34), C35(H35), C51(H51),
 C52(H52), C53(H53)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
 C22(H22A,H22B), C23(H23A,H23B), C25(H25A,H25B), C36(H36A,H36B), C37(H37A,H37B),
  C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B), C43(H43A,
 H43B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B),
 C58(H58A,H58B), C59(H59A,H59B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C13(H13), C29(H29), C31(H31), C47(H47), C49(H49), C101(H101),
 C102(H102), C103(H103), C104(H104), C105(H105)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C42(H42A,H42B,H42C), C60(H60A,H60B,H60C), C107(H10A,H10B,
 H10C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.28863(2) 0.65228(2) 0.21261(2) 0.01001(2) Uani 1 1 d . . . . .
O1 O 0.37076(10) 0.63411(8) 0.30472(7) 0.0155(3) Uani 1 1 d . . . . .
O2 O 0.35081(9) 0.58473(8) 0.13391(7) 0.0143(3) Uani 1 1 d . . . . .
O3 O 0.30976(9) 0.77215(8) 0.19132(7) 0.0134(3) Uani 1 1 d . . . . .
N1 N 0.19117(11) 0.56583(10) 0.28648(9) 0.0131(4) Uani 1 1 d . . . . .
N2 N 0.15403(11) 0.59520(10) 0.14300(9) 0.0126(3) Uani 1 1 d . . . . .
N3 N 0.13780(11) 0.71332(10) 0.24260(8) 0.0116(3) Uani 1 1 d . . . . .
C1 C 0.16376(14) 0.50635(12) 0.23872(11) 0.0152(4) Uani 1 1 d . . . . .
H1A H 0.129480 0.469515 0.263116 0.018 Uiso 1 1 calc R . . . .
H1B H 0.215942 0.481187 0.222620 0.018 Uiso 1 1 calc R . . . .
C2 C 0.11019(13) 0.53390(12) 0.17800(11) 0.0152(4) Uani 1 1 d . . . . .
H2A H 0.099956 0.492669 0.146007 0.018 Uiso 1 1 calc R . . . .
H2B H 0.053272 0.551128 0.193021 0.018 Uiso 1 1 calc R . . . .
C3 C 0.09568(13) 0.65906(12) 0.13065(10) 0.0139(4) Uani 1 1 d . . . . .
H3A H 0.044701 0.642567 0.103065 0.017 Uiso 1 1 calc R . . . .
H3B H 0.126425 0.696614 0.104343 0.017 Uiso 1 1 calc R . . . .
C4 C 0.06475(13) 0.69450(12) 0.19493(10) 0.0142(4) Uani 1 1 d . . . . .
H4A H 0.031994 0.739912 0.183257 0.017 Uiso 1 1 calc R . . . .
H4B H 0.025044 0.660180 0.217261 0.017 Uiso 1 1 calc R . . . .
C5 C 0.12263(14) 0.68707(12) 0.31159(10) 0.0147(4) Uani 1 1 d . . . . .
H5A H 0.068266 0.709066 0.327163 0.018 Uiso 1 1 calc R . . . .
H5B H 0.170423 0.704436 0.342090 0.018 Uiso 1 1 calc R . . . .
C6 C 0.11641(13) 0.60353(12) 0.31658(11) 0.0148(4) Uani 1 1 d . . . . .
H6A H 0.113627 0.589267 0.364602 0.018 Uiso 1 1 calc R . . . .
H6B H 0.062284 0.586862 0.293177 0.018 Uiso 1 1 calc R . . . .
C7 C 0.24800(14) 0.53131(12) 0.34012(11) 0.0149(4) Uani 1 1 d . . . . .
H7A H 0.294734 0.504127 0.318034 0.018 Uiso 1 1 calc R . . . .
H7B H 0.213335 0.494699 0.364457 0.018 Uiso 1 1 calc R . . . .
C8 C 0.28879(13) 0.58315(11) 0.39099(11) 0.0132(4) Uani 1 1 d . . . . .
C9 C 0.35537(13) 0.63032(12) 0.37066(10) 0.0127(4) Uani 1 1 d . . . . .
C10 C 0.40469(13) 0.67103(11) 0.41919(11) 0.0131(4) Uani 1 1 d . . . . .
C11 C 0.38270(14) 0.66319(11) 0.48634(11) 0.0144(4) Uani 1 1 d . . . . .
H11 H 0.415280 0.689899 0.519677 0.017 Uiso 1 1 calc R . . . .
C12 C 0.31539(14) 0.61821(12) 0.50732(11) 0.0161(4) Uani 1 1 d . . . . .
C13 C 0.26959(14) 0.57857(12) 0.45863(11) 0.0154(4) Uani 1 1 d . . . . .
H13 H 0.223789 0.547369 0.471732 0.018 Uiso 1 1 calc R . . . .
C14 C 0.48005(14) 0.71950(12) 0.39829(10) 0.0139(4) Uani 1 1 d . . . . .
C15 C 0.60503(17) 0.80149(14) 0.43635(12) 0.0257(5) Uani 1 1 d . . . . .
H15 H 0.635767 0.823236 0.476838 0.031 Uiso 1 1 calc R . . . .
C16 C 0.52282(17) 0.83031(13) 0.32923(13) 0.0253(5) Uani 1 1 d . . . . .
H16 H 0.500311 0.870728 0.299148 0.030 Uiso 1 1 calc R . . . .
C17 C 0.62084(15) 0.72035(14) 0.33643(12) 0.0224(5) Uani 1 1 d . . . . .
H17 H 0.661886 0.689166 0.311026 0.027 Uiso 1 1 calc R . . . .
C18 C 0.52919(15) 0.75462(13) 0.45938(11) 0.0195(5) Uani 1 1 d . . . . .
H18A H 0.489073 0.785905 0.484616 0.023 Uiso 1 1 calc R . . . .
H18B H 0.551183 0.715259 0.490021 0.023 Uiso 1 1 calc R . . . .
C19 C 0.54585(14) 0.67267(12) 0.36012(11) 0.0169(4) Uani 1 1 d . . . . .
H19A H 0.568891 0.633126 0.390106 0.020 Uiso 1 1 calc R . . . .
H19B H 0.516349 0.649107 0.320605 0.020 Uiso 1 1 calc R . . . .
C20 C 0.57082(19) 0.86389(14) 0.39098(13) 0.0306(6) Uani 1 1 d . . . . .
H20A H 0.619497 0.894743 0.376318 0.037 Uiso 1 1 calc R . . . .
H20B H 0.530986 0.895538 0.416134 0.037 Uiso 1 1 calc R . . . .
C21 C 0.58536(16) 0.78219(14) 0.29078(12) 0.0258(5) Uani 1 1 d . . . . .
H21A H 0.633760 0.812745 0.275151 0.031 Uiso 1 1 calc R . . . .
H21B H 0.554980 0.760629 0.250685 0.031 Uiso 1 1 calc R . . . .
C22 C 0.44710(15) 0.78333(13) 0.35248(11) 0.0196(5) Uani 1 1 d . . . . .
H22A H 0.415065 0.762871 0.312654 0.023 Uiso 1 1 calc R . . . .
H22B H 0.406830 0.814647 0.377549 0.023 Uiso 1 1 calc R . . . .
C23 C 0.66812(16) 0.75406(15) 0.39838(13) 0.0274(6) Uani 1 1 d . . . . .
H23A H 0.691226 0.714354 0.428154 0.033 Uiso 1 1 calc R . . . .
H23B H 0.717258 0.784545 0.383995 0.033 Uiso 1 1 calc R . . . .
C24 C 0.29541(17) 0.61152(15) 0.58092(12) 0.0257(5) Uani 1 1 d . . . . .
H24A H 0.248078 0.645143 0.591267 0.039 Uiso 1 1 calc GR . . . .
H24B H 0.346942 0.624359 0.608619 0.039 Uiso 1 1 calc GR . . . .
H24C H 0.278216 0.560724 0.590679 0.039 Uiso 1 1 calc GR . . . .
C25 C 0.18613(13) 0.57069(12) 0.07628(10) 0.0145(4) Uani 1 1 d . . . . .
H25A H 0.135721 0.556782 0.046843 0.017 Uiso 1 1 calc R . . . .
H25B H 0.214969 0.612947 0.054875 0.017 Uiso 1 1 calc R . . . .
C26 C 0.24795(13) 0.50710(12) 0.07963(10) 0.0139(4) Uani 1 1 d . . . . .
C27 C 0.33218(13) 0.51875(11) 0.10703(10) 0.0125(4) Uani 1 1 d . . . . .
C28 C 0.39392(13) 0.46087(12) 0.10566(10) 0.0128(4) Uani 1 1 d . . . . .
C29 C 0.36633(14) 0.39393(12) 0.07790(11) 0.0154(4) Uani 1 1 d . . . . .
H29 H 0.406834 0.354605 0.076678 0.019 Uiso 1 1 calc R . . . .
C30 C 0.28274(14) 0.38132(12) 0.05183(11) 0.0169(4) Uani 1 1 d . . . . .
C31 C 0.22431(14) 0.43914(12) 0.05263(11) 0.0165(4) Uani 1 1 d . . . . .
H31 H 0.167238 0.432179 0.034451 0.020 Uiso 1 1 calc R . . . .
C32 C 0.48671(13) 0.47233(12) 0.13301(10) 0.0136(4) Uani 1 1 d . . . . .
C33 C 0.63564(15) 0.41498(14) 0.15059(13) 0.0268(6) Uani 1 1 d . . . . .
H33 H 0.670340 0.369348 0.143155 0.032 Uiso 1 1 calc R . . . .
C34 C 0.58052(15) 0.50123(14) 0.23707(12) 0.0227(5) Uani 1 1 d . . . . .
H34 H 0.579563 0.512399 0.286382 0.027 Uiso 1 1 calc R . . . .
C35 C 0.62271(14) 0.54931(14) 0.12475(12) 0.0226(5) Uani 1 1 d . . . . .
H35 H 0.649182 0.591767 0.100812 0.027 Uiso 1 1 calc R . . . .
C36 C 0.54284(14) 0.40305(13) 0.12310(12) 0.0202(5) Uani 1 1 d . . . . .
H36A H 0.516919 0.360740 0.146598 0.024 Uiso 1 1 calc R . . . .
H36B H 0.543803 0.391020 0.074478 0.024 Uiso 1 1 calc R . . . .
C37 C 0.53023(14) 0.53686(13) 0.09680(11) 0.0169(4) Uani 1 1 d . . . . .
H37A H 0.531529 0.526129 0.047935 0.020 Uiso 1 1 calc R . . . .
H37B H 0.495889 0.582328 0.102697 0.020 Uiso 1 1 calc R . . . .
C38 C 0.63445(16) 0.43141(15) 0.22607(14) 0.0291(6) Uani 1 1 d . . . . .
H38A H 0.694248 0.438907 0.244242 0.035 Uiso 1 1 calc R . . . .
H38B H 0.608935 0.389268 0.250068 0.035 Uiso 1 1 calc R . . . .
C39 C 0.62051(15) 0.56624(14) 0.20013(12) 0.0232(5) Uani 1 1 d . . . . .
H39A H 0.585922 0.611324 0.207298 0.028 Uiso 1 1 calc R . . . .
H39B H 0.680013 0.575186 0.218353 0.028 Uiso 1 1 calc R . . . .
C40 C 0.48790(14) 0.48857(12) 0.20952(10) 0.0154(4) Uani 1 1 d . . . . .
H40A H 0.452552 0.532923 0.217925 0.018 Uiso 1 1 calc R . . . .
H40B H 0.462033 0.446523 0.233420 0.018 Uiso 1 1 calc R . . . .
C41 C 0.67612(15) 0.47957(15) 0.11346(14) 0.0298(6) Uani 1 1 d . . . . .
H41A H 0.677331 0.468539 0.064649 0.036 Uiso 1 1 calc R . . . .
H41B H 0.736354 0.487270 0.130560 0.036 Uiso 1 1 calc R . . . .
C42 C 0.25708(16) 0.30768(13) 0.02222(13) 0.0244(5) Uani 1 1 d . . . . .
H42A H 0.193948 0.305206 0.016493 0.037 Uiso 1 1 calc GR . . . .
H42B H 0.277343 0.268214 0.052601 0.037 Uiso 1 1 calc GR . . . .
H42C H 0.283255 0.301714 -0.021690 0.037 Uiso 1 1 calc GR . . . .
C43 C 0.15005(13) 0.79526(11) 0.24534(10) 0.0132(4) Uani 1 1 d . . . . .
H43A H 0.096288 0.818483 0.260717 0.016 Uiso 1 1 calc R . . . .
H43B H 0.197025 0.807000 0.278819 0.016 Uiso 1 1 calc R . . . .
C44 C 0.17194(13) 0.82735(11) 0.17863(11) 0.0131(4) Uani 1 1 d . . . . .
C45 C 0.25487(13) 0.81438(11) 0.15423(10) 0.0122(4) Uani 1 1 d . . . . .
C46 C 0.27805(13) 0.84504(11) 0.09173(10) 0.0120(4) Uani 1 1 d . . . . .
C47 C 0.21452(14) 0.88517(11) 0.05578(11) 0.0140(4) Uani 1 1 d . . . . .
H47 H 0.228271 0.904329 0.012919 0.017 Uiso 1 1 calc R . . . .
C48 C 0.13236(14) 0.89864(12) 0.07918(11) 0.0153(4) Uani 1 1 d . . . . .
C49 C 0.11224(14) 0.86921(12) 0.14106(11) 0.0155(4) Uani 1 1 d . . . . .
H49 H 0.056559 0.877770 0.158205 0.019 Uiso 1 1 calc R . . . .
C50 C 0.36913(13) 0.83518(11) 0.06589(10) 0.0131(4) Uani 1 1 d . . . . .
C51 C 0.47925(15) 0.74205(13) 0.02748(11) 0.0196(5) Uani 1 1 d . . . . .
H51 H 0.489140 0.688516 0.018402 0.024 Uiso 1 1 calc R . . . .
C52 C 0.52916(14) 0.85045(13) 0.09663(11) 0.0190(4) Uani 1 1 d . . . . .
H52 H 0.571599 0.867606 0.132464 0.023 Uiso 1 1 calc R . . . .
C53 C 0.47685(16) 0.86806(13) -0.02263(12) 0.0220(5) Uani 1 1 d . . . . .
H53 H 0.484793 0.897158 -0.064756 0.026 Uiso 1 1 calc R . . . .
C54 C 0.38654(14) 0.75328(12) 0.04985(11) 0.0161(4) Uani 1 1 d . . . . .
H54A H 0.376885 0.723044 0.090426 0.019 Uiso 1 1 calc R . . . .
H54B H 0.345451 0.736545 0.013625 0.019 Uiso 1 1 calc R . . . .
C55 C 0.38426(14) 0.87896(13) 0.00094(11) 0.0171(4) Uani 1 1 d . . . . .
H55A H 0.342580 0.862452 -0.034966 0.020 Uiso 1 1 calc R . . . .
H55B H 0.374013 0.932032 0.009214 0.020 Uiso 1 1 calc R . . . .
C56 C 0.54281(15) 0.76815(13) 0.08314(11) 0.0200(5) Uani 1 1 d . . . . .
H56A H 0.602859 0.759623 0.069314 0.024 Uiso 1 1 calc R . . . .
H56B H 0.533779 0.739690 0.124868 0.024 Uiso 1 1 calc R . . . .
C57 C 0.54207(15) 0.89400(14) 0.03169(12) 0.0244(5) Uani 1 1 d . . . . .
H57A H 0.534026 0.947307 0.040240 0.029 Uiso 1 1 calc R . . . .
H57B H 0.601612 0.886391 0.016322 0.029 Uiso 1 1 calc R . . . .
C58 C 0.43675(13) 0.86296(12) 0.11976(11) 0.0148(4) Uani 1 1 d . . . . .
H58A H 0.427639 0.916206 0.127934 0.018 Uiso 1 1 calc R . . . .
H58B H 0.428711 0.836443 0.162690 0.018 Uiso 1 1 calc R . . . .
C59 C 0.49265(16) 0.78632(13) -0.03694(12) 0.0230(5) Uani 1 1 d . . . . .
H59A H 0.451967 0.769038 -0.073215 0.028 Uiso 1 1 calc R . . . .
H59B H 0.552381 0.779166 -0.052047 0.028 Uiso 1 1 calc R . . . .
C60 C 0.06824(14) 0.94631(13) 0.04020(12) 0.0197(5) Uani 1 1 d . . . . .
H60A H 0.010157 0.925205 0.043093 0.029 Uiso 1 1 calc GR . . . .
H60B H 0.084062 0.948556 -0.007135 0.029 Uiso 1 1 calc GR . . . .
H60C H 0.068826 0.996155 0.059297 0.029 Uiso 1 1 calc GR . . . .
C101 C 0.12976(17) 0.4274(2) 0.80851(16) 0.0421(8) Uani 1 1 d . . . . .
H101 H 0.117077 0.473266 0.829026 0.050 Uiso 1 1 calc R . . . .
C102 C 0.1478(2) 0.3707(3) 0.84748(19) 0.0562(10) Uani 1 1 d . . . . .
H102 H 0.147796 0.376560 0.895054 0.067 Uiso 1 1 calc R . . . .
C103 C 0.1660(2) 0.3053(2) 0.8215(2) 0.0632(13) Uani 1 1 d . . . . .
H103 H 0.179695 0.265044 0.850662 0.076 Uiso 1 1 calc R . . . .
C104 C 0.1651(2) 0.2950(2) 0.7512(3) 0.0670(13) Uani 1 1 d . . . . .
H104 H 0.177112 0.248161 0.732253 0.080 Uiso 1 1 calc R . . . .
C105 C 0.14556(19) 0.35763(18) 0.70916(16) 0.0406(8) Uani 1 1 d . . . . .
H105 H 0.144495 0.353711 0.661408 0.049 Uiso 1 1 calc R . . . .
C106 C 0.12836(16) 0.42360(15) 0.74039(15) 0.0305(6) Uani 1 1 d . . . . .
C107 C 0.1124(2) 0.4919(2) 0.6998(3) 0.0824(16) Uani 1 1 d . . . . .
H10A H 0.057537 0.514258 0.712357 0.124 Uiso 1 1 calc GR . . . .
H10B H 0.109412 0.479367 0.651725 0.124 Uiso 1 1 calc GR . . . .
H10C H 0.159641 0.526989 0.708609 0.124 Uiso 1 1 calc GR . . . .
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
O1 U1 O2 104.34(5) . .
O1 U1 O3 102.53(5) . .
O1 U1 N1 77.07(5) . .
O1 U1 N2 141.70(5) . .
O1 U1 N3 110.98(5) . .
O2 U1 O3 109.35(5) . .
O2 U1 N1 109.29(5) . .
O2 U1 N2 76.83(5) . .
O2 U1 N3 141.86(5) . .
O3 U1 N1 140.10(5) . .
O3 U1 N2 113.29(5) . .
O3 U1 N3 76.95(5) . .
N1 U1 N2 66.94(5) . .
N1 U1 N3 66.62(5) . .
N2 U1 N3 66.67(5) . .
C9 O1 U1 134.22(13) . .
C27 O2 U1 132.74(13) . .
C45 O3 U1 124.25(13) . .
C1 N1 U1 103.34(12) . .
C1 N1 C7 107.30(16) . .
C6 N1 U1 114.57(12) . .
C6 N1 C1 112.42(16) . .
C6 N1 C7 110.66(16) . .
C7 N1 U1 108.06(12) . .
C2 N2 U1 114.13(12) . .
C2 N2 C25 111.23(17) . .
C3 N2 U1 103.99(12) . .
C3 N2 C2 112.08(16) . .
C3 N2 C25 107.72(16) . .
C25 N2 U1 107.21(12) . .
C4 N3 U1 114.41(12) . .
C4 N3 C43 110.05(16) . .
C5 N3 U1 104.02(12) . .
C5 N3 C4 111.94(16) . .
C5 N3 C43 108.07(16) . .
C43 N3 U1 107.99(11) . .
N1 C1 H1A 108.8 . .
N1 C1 H1B 108.8 . .
N1 C1 C2 113.65(18) . .
H1A C1 H1B 107.7 . .
C2 C1 H1A 108.8 . .
C2 C1 H1B 108.8 . .
N2 C2 C1 111.76(17) . .
N2 C2 H2A 109.3 . .
N2 C2 H2B 109.3 . .
C1 C2 H2A 109.3 . .
C1 C2 H2B 109.3 . .
H2A C2 H2B 107.9 . .
N2 C3 H3A 108.9 . .
N2 C3 H3B 108.9 . .
N2 C3 C4 113.51(17) . .
H3A C3 H3B 107.7 . .
C4 C3 H3A 108.9 . .
C4 C3 H3B 108.9 . .
N3 C4 C3 112.09(16) . .
N3 C4 H4A 109.2 . .
N3 C4 H4B 109.2 . .
C3 C4 H4A 109.2 . .
C3 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
N3 C5 H5A 108.9 . .
N3 C5 H5B 108.9 . .
N3 C5 C6 113.20(17) . .
H5A C5 H5B 107.8 . .
C6 C5 H5A 108.9 . .
C6 C5 H5B 108.9 . .
N1 C6 C5 112.32(17) . .
N1 C6 H6A 109.1 . .
N1 C6 H6B 109.1 . .
C5 C6 H6A 109.1 . .
C5 C6 H6B 109.1 . .
H6A C6 H6B 107.9 . .
N1 C7 H7A 108.3 . .
N1 C7 H7B 108.3 . .
N1 C7 C8 116.05(17) . .
H7A C7 H7B 107.4 . .
C8 C7 H7A 108.3 . .
C8 C7 H7B 108.3 . .
C9 C8 C7 118.77(19) . .
C13 C8 C7 120.90(19) . .
C13 C8 C9 119.8(2) . .
O1 C9 C8 117.90(19) . .
O1 C9 C10 121.84(19) . .
C8 C9 C10 120.25(19) . .
C9 C10 C14 120.86(18) . .
C11 C10 C9 116.95(19) . .
C11 C10 C14 122.16(19) . .
C10 C11 H11 118.2 . .
C10 C11 C12 123.6(2) . .
C12 C11 H11 118.2 . .
C11 C12 C24 121.1(2) . .
C13 C12 C11 117.69(19) . .
C13 C12 C24 121.2(2) . .
C8 C13 H13 119.2 . .
C12 C13 C8 121.6(2) . .
C12 C13 H13 119.2 . .
C10 C14 C18 112.49(17) . .
C10 C14 C19 109.82(17) . .
C10 C14 C22 110.57(17) . .
C18 C14 C22 107.17(18) . .
C19 C14 C18 107.28(18) . .
C19 C14 C22 109.40(17) . .
C18 C15 H15 109.0 . .
C20 C15 H15 109.0 . .
C20 C15 C18 109.5(2) . .
C23 C15 H15 109.0 . .
C23 C15 C18 110.2(2) . .
C23 C15 C20 110.0(2) . .
C20 C16 H16 109.5 . .
C21 C16 H16 109.5 . .
C21 C16 C20 109.2(2) . .
C21 C16 C22 109.7(2) . .
C22 C16 H16 109.5 . .
C22 C16 C20 109.4(2) . .
C19 C17 H17 109.7 . .
C19 C17 C23 108.83(19) . .
C21 C17 H17 109.7 . .
C21 C17 C19 109.59(19) . .
C21 C17 C23 109.4(2) . .
C23 C17 H17 109.7 . .
C14 C18 H18A 109.5 . .
C14 C18 H18B 109.5 . .
C15 C18 C14 110.80(18) . .
C15 C18 H18A 109.5 . .
C15 C18 H18B 109.5 . .
H18A C18 H18B 108.1 . .
C14 C19 H19A 109.4 . .
C14 C19 H19B 109.4 . .
C17 C19 C14 111.04(19) . .
C17 C19 H19A 109.4 . .
C17 C19 H19B 109.4 . .
H19A C19 H19B 108.0 . .
C15 C20 C16 108.9(2) . .
C15 C20 H20A 109.9 . .
C15 C20 H20B 109.9 . .
C16 C20 H20A 109.9 . .
C16 C20 H20B 109.9 . .
H20A C20 H20B 108.3 . .
C16 C21 C17 110.04(19) . .
C16 C21 H21A 109.7 . .
C16 C21 H21B 109.7 . .
C17 C21 H21A 109.7 . .
C17 C21 H21B 109.7 . .
H21A C21 H21B 108.2 . .
C14 C22 H22A 109.5 . .
C14 C22 H22B 109.5 . .
C16 C22 C14 110.72(19) . .
C16 C22 H22A 109.5 . .
C16 C22 H22B 109.5 . .
H22A C22 H22B 108.1 . .
C15 C23 C17 109.0(2) . .
C15 C23 H23A 109.9 . .
C15 C23 H23B 109.9 . .
C17 C23 H23A 109.9 . .
C17 C23 H23B 109.9 . .
H23A C23 H23B 108.3 . .
C12 C24 H24A 109.5 . .
C12 C24 H24B 109.5 . .
C12 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N2 C25 H25A 108.6 . .
N2 C25 H25B 108.6 . .
H25A C25 H25B 107.5 . .
C26 C25 N2 114.85(17) . .
C26 C25 H25A 108.6 . .
C26 C25 H25B 108.6 . .
C27 C26 C25 118.78(19) . .
C31 C26 C25 120.49(19) . .
C31 C26 C27 120.6(2) . .
O2 C27 C26 118.11(18) . .
O2 C27 C28 122.24(19) . .
C26 C27 C28 119.66(19) . .
C27 C28 C32 121.05(18) . .
C29 C28 C27 117.05(19) . .
C29 C28 C32 121.90(19) . .
C28 C29 H29 118.1 . .
C28 C29 C30 123.8(2) . .
C30 C29 H29 118.1 . .
C29 C30 C42 121.2(2) . .
C31 C30 C29 117.9(2) . .
C31 C30 C42 120.8(2) . .
C26 C31 H31 119.5 . .
C30 C31 C26 120.9(2) . .
C30 C31 H31 119.5 . .
C28 C32 C36 111.65(17) . .
C28 C32 C37 110.95(17) . .
C28 C32 C40 110.63(16) . .
C36 C32 C40 107.04(18) . .
C37 C32 C36 107.56(17) . .
C37 C32 C40 108.86(17) . .
C36 C33 H33 109.4 . .
C38 C33 H33 109.4 . .
C38 C33 C36 109.4(2) . .
C38 C33 C41 110.0(2) . .
C41 C33 H33 109.4 . .
C41 C33 C36 109.3(2) . .
C38 C34 H34 109.5 . .
C39 C34 H34 109.5 . .
C39 C34 C38 109.6(2) . .
C39 C34 C40 109.46(19) . .
C40 C34 H34 109.5 . .
C40 C34 C38 109.34(19) . .
C37 C35 H35 109.5 . .
C39 C35 H35 109.5 . .
C39 C35 C37 109.32(18) . .
C39 C35 C41 109.9(2) . .
C41 C35 H35 109.5 . .
C41 C35 C37 109.07(19) . .
C32 C36 H36A 109.4 . .
C32 C36 H36B 109.4 . .
C33 C36 C32 111.32(18) . .
C33 C36 H36A 109.4 . .
C33 C36 H36B 109.4 . .
H36A C36 H36B 108.0 . .
C32 C37 H37A 109.4 . .
C32 C37 H37B 109.4 . .
C35 C37 C32 111.15(19) . .
C35 C37 H37A 109.4 . .
C35 C37 H37B 109.4 . .
H37A C37 H37B 108.0 . .
C33 C38 C34 109.0(2) . .
C33 C38 H38A 109.9 . .
C33 C38 H38B 109.9 . .
C34 C38 H38A 109.9 . .
C34 C38 H38B 109.9 . .
H38A C38 H38B 108.3 . .
C34 C39 H39A 109.7 . .
C34 C39 H39B 109.7 . .
C35 C39 C34 109.73(19) . .
C35 C39 H39A 109.7 . .
C35 C39 H39B 109.7 . .
H39A C39 H39B 108.2 . .
C32 C40 H40A 109.5 . .
C32 C40 H40B 109.5 . .
C34 C40 C32 110.93(18) . .
C34 C40 H40A 109.5 . .
C34 C40 H40B 109.5 . .
H40A C40 H40B 108.0 . .
C33 C41 C35 109.25(19) . .
C33 C41 H41A 109.8 . .
C33 C41 H41B 109.8 . .
C35 C41 H41A 109.8 . .
C35 C41 H41B 109.8 . .
H41A C41 H41B 108.3 . .
C30 C42 H42A 109.5 . .
C30 C42 H42B 109.5 . .
C30 C42 H42C 109.5 . .
H42A C42 H42B 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
N3 C43 H43A 109.1 . .
N3 C43 H43B 109.1 . .
H43A C43 H43B 107.8 . .
C44 C43 N3 112.70(17) . .
C44 C43 H43A 109.1 . .
C44 C43 H43B 109.1 . .
C45 C44 C43 118.53(19) . .
C49 C44 C43 121.31(19) . .
C49 C44 C45 120.2(2) . .
O3 C45 C44 118.21(18) . .
O3 C45 C46 121.91(18) . .
C44 C45 C46 119.88(19) . .
C45 C46 C50 120.90(18) . .
C47 C46 C45 117.11(18) . .
C47 C46 C50 121.99(18) . .
C46 C47 H47 118.1 . .
C48 C47 C46 123.7(2) . .
C48 C47 H47 118.1 . .
C47 C48 C60 121.4(2) . .
C49 C48 C47 117.8(2) . .
C49 C48 C60 120.8(2) . .
C44 C49 H49 119.3 . .
C48 C49 C44 121.3(2) . .
C48 C49 H49 119.3 . .
C46 C50 C54 110.58(17) . .
C46 C50 C55 113.00(17) . .
C46 C50 C58 109.73(16) . .
C54 C50 C58 109.62(17) . .
C55 C50 C54 106.88(17) . .
C55 C50 C58 106.90(17) . .
C54 C51 H51 109.4 . .
C54 C51 C59 109.20(19) . .
C56 C51 H51 109.4 . .
C56 C51 C54 109.55(18) . .
C56 C51 C59 109.8(2) . .
C59 C51 H51 109.4 . .
C56 C52 H52 109.6 . .
C56 C52 C58 109.39(18) . .
C57 C52 H52 109.6 . .
C57 C52 C56 109.41(19) . .
C57 C52 C58 109.08(19) . .
C58 C52 H52 109.6 . .
C55 C53 H53 109.3 . .
C57 C53 H53 109.3 . .
C57 C53 C55 110.23(19) . .
C57 C53 C59 108.9(2) . .
C59 C53 H53 109.3 . .
C59 C53 C55 109.8(2) . .
C50 C54 H54A 109.4 . .
C50 C54 H54B 109.4 . .
C51 C54 C50 111.10(18) . .
C51 C54 H54A 109.4 . .
C51 C54 H54B 109.4 . .
H54A C54 H54B 108.0 . .
C50 C55 H55A 109.4 . .
C50 C55 H55B 109.4 . .
C53 C55 C50 111.12(18) . .
C53 C55 H55A 109.4 . .
C53 C55 H55B 109.4 . .
H55A C55 H55B 108.0 . .
C51 C56 C52 109.83(18) . .
C51 C56 H56A 109.7 . .
C51 C56 H56B 109.7 . .
C52 C56 H56A 109.7 . .
C52 C56 H56B 109.7 . .
H56A C56 H56B 108.2 . .
C52 C57 H57A 109.8 . .
C52 C57 H57B 109.8 . .
C53 C57 C52 109.47(19) . .
C53 C57 H57A 109.8 . .
C53 C57 H57B 109.8 . .
H57A C57 H57B 108.2 . .
C50 C58 H58A 109.4 . .
C50 C58 H58B 109.4 . .
C52 C58 C50 110.98(17) . .
C52 C58 H58A 109.4 . .
C52 C58 H58B 109.4 . .
H58A C58 H58B 108.0 . .
C51 C59 C53 109.01(18) . .
C51 C59 H59A 109.9 . .
C51 C59 H59B 109.9 . .
C53 C59 H59A 109.9 . .
C53 C59 H59B 109.9 . .
H59A C59 H59B 108.3 . .
C48 C60 H60A 109.5 . .
C48 C60 H60B 109.5 . .
C48 C60 H60C 109.5 . .
H60A C60 H60B 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
C102 C101 H101 118.5 . .
C102 C101 C106 123.1(3) . .
C106 C101 H101 118.5 . .
C101 C102 H102 119.5 . .
C101 C102 C103 121.0(4) . .
C103 C102 H102 119.5 . .
C102 C103 H103 119.7 . .
C102 C103 C104 120.5(3) . .
C104 C103 H103 119.7 . .
C103 C104 H104 121.1 . .
C103 C104 C105 117.8(3) . .
C105 C104 H104 121.1 . .
C104 C105 H105 121.1 . .
C106 C105 C104 117.7(3) . .
C106 C105 H105 121.1 . .
C101 C106 C105 119.8(3) . .
C101 C106 C107 119.6(3) . .
C105 C106 C107 120.6(3) . .
C106 C107 H10A 109.5 . .
C106 C107 H10B 109.5 . .
C106 C107 H10C 109.5 . .
H10A C107 H10B 109.5 . .
H10A C107 H10C 109.5 . .
H10B C107 H10C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 2.2132(15) .
U1 O2 2.2300(14) .
U1 O3 2.2406(15) .
U1 N1 2.6527(17) .
U1 N2 2.6661(17) .
U1 N3 2.6685(17) .
O1 C9 1.340(2) .
O2 C27 1.337(2) .
O3 C45 1.343(2) .
N1 C1 1.488(3) .
N1 C6 1.487(3) .
N1 C7 1.494(3) .
N2 C2 1.487(3) .
N2 C3 1.483(3) .
N2 C25 1.498(3) .
N3 C4 1.487(3) .
N3 C5 1.476(3) .
N3 C43 1.499(3) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C1 C2 1.522(3) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C4 1.521(3) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5 C6 1.521(3) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C7 C8 1.502(3) .
C8 C9 1.409(3) .
C8 C13 1.388(3) .
C9 C10 1.415(3) .
C10 C11 1.395(3) .
C10 C14 1.529(3) .
C11 H11 0.9500 .
C11 C12 1.398(3) .
C12 C13 1.380(3) .
C12 C24 1.509(3) .
C13 H13 0.9500 .
C14 C18 1.545(3) .
C14 C19 1.545(3) .
C14 C22 1.547(3) .
C15 H15 1.0000 .
C15 C18 1.532(3) .
C15 C20 1.529(4) .
C15 C23 1.521(4) .
C16 H16 1.0000 .
C16 C20 1.536(3) .
C16 C21 1.527(4) .
C16 C22 1.533(3) .
C17 H17 1.0000 .
C17 C19 1.534(3) .
C17 C21 1.531(4) .
C17 C23 1.535(3) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C25 C26 1.498(3) .
C26 C27 1.409(3) .
C26 C31 1.388(3) .
C27 C28 1.420(3) .
C28 C29 1.394(3) .
C28 C32 1.530(3) .
C29 H29 0.9500 .
C29 C30 1.394(3) .
C30 C31 1.385(3) .
C30 C42 1.506(3) .
C31 H31 0.9500 .
C32 C36 1.544(3) .
C32 C37 1.541(3) .
C32 C40 1.546(3) .
C33 H33 1.0000 .
C33 C36 1.533(3) .
C33 C38 1.528(4) .
C33 C41 1.530(4) .
C34 H34 1.0000 .
C34 C38 1.536(3) .
C34 C39 1.530(4) .
C34 C40 1.532(3) .
C35 H35 1.0000 .
C35 C37 1.532(3) .
C35 C39 1.529(3) .
C35 C41 1.531(3) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9900 .
C39 H39B 0.9900 .
C40 H40A 0.9900 .
C40 H40B 0.9900 .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C43 C44 1.496(3) .
C44 C45 1.407(3) .
C44 C49 1.391(3) .
C45 C46 1.417(3) .
C46 C47 1.398(3) .
C46 C50 1.527(3) .
C47 H47 0.9500 .
C47 C48 1.390(3) .
C48 C49 1.385(3) .
C48 C60 1.508(3) .
C49 H49 0.9500 .
C50 C54 1.545(3) .
C50 C55 1.539(3) .
C50 C58 1.553(3) .
C51 H51 1.0000 .
C51 C54 1.530(3) .
C51 C56 1.527(3) .
C51 C59 1.530(3) .
C52 H52 1.0000 .
C52 C56 1.532(3) .
C52 C57 1.531(3) .
C52 C58 1.534(3) .
C53 H53 1.0000 .
C53 C55 1.535(3) .
C53 C57 1.524(4) .
C53 C59 1.530(3) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
C59 H59A 0.9900 .
C59 H59B 0.9900 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
C101 H101 0.9500 .
C101 C102 1.310(5) .
C101 C106 1.353(4) .
C102 H102 0.9500 .
C102 C103 1.328(6) .
C103 H103 0.9500 .
C103 C104 1.407(6) .
C104 H104 0.9500 .
C104 C105 1.436(5) .
C105 H105 0.9500 .
C105 C106 1.378(4) .
C106 C107 1.494(4) .
C107 H10A 0.9800 .
C107 H10B 0.9800 .
C107 H10C 0.9800 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
U1 O1 C9 C8 50.5(3) . . . .
U1 O1 C9 C10 -130.60(18) . . . .
U1 O2 C27 C26 53.8(3) . . . .
U1 O2 C27 C28 -125.94(18) . . . .
U1 O3 C45 C44 64.8(2) . . . .
U1 O3 C45 C46 -114.54(19) . . . .
U1 N1 C1 C2 -61.88(18) . . . .
U1 N1 C6 C5 -12.7(2) . . . .
U1 N1 C7 C8 64.50(19) . . . .
U1 N2 C2 C1 -12.6(2) . . . .
U1 N2 C3 C4 -60.96(18) . . . .
U1 N2 C25 C26 67.34(18) . . . .
U1 N3 C4 C3 -13.2(2) . . . .
U1 N3 C5 C6 -60.72(18) . . . .
U1 N3 C43 C44 64.15(18) . . . .
O1 C9 C10 C11 179.66(19) . . . .
O1 C9 C10 C14 -2.0(3) . . . .
O2 C27 C28 C29 178.37(18) . . . .
O2 C27 C28 C32 -2.2(3) . . . .
O3 C45 C46 C47 176.99(19) . . . .
O3 C45 C46 C50 -3.9(3) . . . .
N1 C1 C2 N2 52.6(2) . . . .
N1 C7 C8 C9 -71.3(2) . . . .
N1 C7 C8 C13 116.9(2) . . . .
N2 C3 C4 N3 52.3(2) . . . .
N2 C25 C26 C27 -71.2(2) . . . .
N2 C25 C26 C31 112.6(2) . . . .
N3 C5 C6 N1 51.8(2) . . . .
N3 C43 C44 C45 -72.3(2) . . . .
N3 C43 C44 C49 107.8(2) . . . .
C1 N1 C6 C5 -130.27(18) . . . .
C1 N1 C7 C8 175.34(18) . . . .
C2 N2 C3 C4 62.8(2) . . . .
C2 N2 C25 C26 -58.1(2) . . . .
C3 N2 C2 C1 -130.47(19) . . . .
C3 N2 C25 C26 178.73(17) . . . .
C4 N3 C5 C6 63.3(2) . . . .
C4 N3 C43 C44 -61.4(2) . . . .
C5 N3 C4 C3 -131.23(18) . . . .
C5 N3 C43 C44 176.11(17) . . . .
C6 N1 C1 C2 62.2(2) . . . .
C6 N1 C7 C8 -61.7(2) . . . .
C7 N1 C1 C2 -175.93(17) . . . .
C7 N1 C6 C5 109.77(19) . . . .
C7 C8 C9 O1 9.3(3) . . . .
C7 C8 C9 C10 -169.70(19) . . . .
C7 C8 C13 C12 170.5(2) . . . .
C8 C9 C10 C11 -1.4(3) . . . .
C8 C9 C10 C14 176.95(19) . . . .
C9 C8 C13 C12 -1.3(3) . . . .
C9 C10 C11 C12 -0.3(3) . . . .
C9 C10 C14 C18 -175.89(19) . . . .
C9 C10 C14 C19 -56.5(2) . . . .
C9 C10 C14 C22 64.3(2) . . . .
C10 C11 C12 C13 1.2(3) . . . .
C10 C11 C12 C24 179.4(2) . . . .
C10 C14 C18 C15 178.96(19) . . . .
C10 C14 C19 C17 178.14(18) . . . .
C10 C14 C22 C16 -177.83(18) . . . .
C11 C10 C14 C18 2.4(3) . . . .
C11 C10 C14 C19 121.8(2) . . . .
C11 C10 C14 C22 -117.4(2) . . . .
C11 C12 C13 C8 -0.4(3) . . . .
C13 C8 C9 O1 -178.82(19) . . . .
C13 C8 C9 C10 2.2(3) . . . .
C14 C10 C11 C12 -178.7(2) . . . .
C18 C14 C19 C17 -59.3(2) . . . .
C18 C14 C22 C16 59.2(2) . . . .
C18 C15 C20 C16 -60.2(3) . . . .
C18 C15 C23 C17 60.0(3) . . . .
C19 C14 C18 C15 58.1(2) . . . .
C19 C14 C22 C16 -56.8(2) . . . .
C19 C17 C21 C16 59.8(2) . . . .
C19 C17 C23 C15 -60.2(3) . . . .
C20 C15 C18 C14 61.1(3) . . . .
C20 C15 C23 C17 -60.8(3) . . . .
C20 C16 C21 C17 59.7(2) . . . .
C20 C16 C22 C14 -60.9(3) . . . .
C21 C16 C20 C15 -60.0(3) . . . .
C21 C16 C22 C14 58.9(2) . . . .
C21 C17 C19 C14 -58.4(2) . . . .
C21 C17 C23 C15 59.5(3) . . . .
C22 C14 C18 C15 -59.3(2) . . . .
C22 C14 C19 C17 56.6(2) . . . .
C22 C16 C20 C15 60.1(3) . . . .
C22 C16 C21 C17 -60.2(2) . . . .
C23 C15 C18 C14 -60.0(3) . . . .
C23 C15 C20 C16 61.1(3) . . . .
C23 C17 C19 C14 61.3(2) . . . .
C23 C17 C21 C16 -59.5(2) . . . .
C24 C12 C13 C8 -178.6(2) . . . .
C25 N2 C2 C1 108.9(2) . . . .
C25 N2 C3 C4 -174.52(17) . . . .
C25 C26 C27 O2 5.4(3) . . . .
C25 C26 C27 C28 -174.88(18) . . . .
C25 C26 C31 C30 176.1(2) . . . .
C26 C27 C28 C29 -1.3(3) . . . .
C26 C27 C28 C32 178.13(18) . . . .
C27 C26 C31 C30 -0.1(3) . . . .
C27 C28 C29 C30 0.1(3) . . . .
C27 C28 C32 C36 -177.32(19) . . . .
C27 C28 C32 C37 -57.4(2) . . . .
C27 C28 C32 C40 63.6(2) . . . .
C28 C29 C30 C31 1.1(3) . . . .
C28 C29 C30 C42 179.7(2) . . . .
C28 C32 C36 C33 179.98(19) . . . .
C28 C32 C37 C35 179.13(17) . . . .
C28 C32 C40 C34 -179.17(18) . . . .
C29 C28 C32 C36 2.1(3) . . . .
C29 C28 C32 C37 122.1(2) . . . .
C29 C28 C32 C40 -117.0(2) . . . .
C29 C30 C31 C26 -1.1(3) . . . .
C31 C26 C27 O2 -178.34(19) . . . .
C31 C26 C27 C28 1.4(3) . . . .
C32 C28 C29 C30 -179.3(2) . . . .
C36 C32 C37 C35 -58.5(2) . . . .
C36 C32 C40 C34 59.0(2) . . . .
C36 C33 C38 C34 -59.9(3) . . . .
C36 C33 C41 C35 60.1(3) . . . .
C37 C32 C36 C33 58.0(2) . . . .
C37 C32 C40 C34 -57.0(2) . . . .
C37 C35 C39 C34 60.3(3) . . . .
C37 C35 C41 C33 -60.5(3) . . . .
C38 C33 C36 C32 60.6(3) . . . .
C38 C33 C41 C35 -60.0(3) . . . .
C38 C34 C39 C35 59.5(2) . . . .
C38 C34 C40 C32 -61.0(3) . . . .
C39 C34 C38 C33 -59.8(3) . . . .
C39 C34 C40 C32 59.1(2) . . . .
C39 C35 C37 C32 -59.4(2) . . . .
C39 C35 C41 C33 59.3(2) . . . .
C40 C32 C36 C33 -58.8(2) . . . .
C40 C32 C37 C35 57.2(2) . . . .
C40 C34 C38 C33 60.2(3) . . . .
C40 C34 C39 C35 -60.4(2) . . . .
C41 C33 C36 C32 -59.9(3) . . . .
C41 C33 C38 C34 60.3(3) . . . .
C41 C35 C37 C32 60.8(2) . . . .
C41 C35 C39 C34 -59.3(2) . . . .
C42 C30 C31 C26 -179.7(2) . . . .
C43 N3 C4 C3 108.57(19) . . . .
C43 N3 C5 C6 -175.32(17) . . . .
C43 C44 C45 O3 1.7(3) . . . .
C43 C44 C45 C46 -178.97(19) . . . .
C43 C44 C49 C48 -179.7(2) . . . .
C44 C45 C46 C47 -2.4(3) . . . .
C44 C45 C46 C50 176.77(19) . . . .
C45 C44 C49 C48 0.3(3) . . . .
C45 C46 C47 C48 2.6(3) . . . .
C45 C46 C50 C54 66.1(2) . . . .
C45 C46 C50 C55 -174.16(19) . . . .
C45 C46 C50 C58 -55.0(2) . . . .
C46 C47 C48 C49 -1.3(3) . . . .
C46 C47 C48 C60 176.1(2) . . . .
C46 C50 C54 C51 -176.97(17) . . . .
C46 C50 C55 C53 179.35(18) . . . .
C46 C50 C58 C52 177.35(17) . . . .
C47 C46 C50 C54 -114.8(2) . . . .
C47 C46 C50 C55 4.9(3) . . . .
C47 C46 C50 C58 124.1(2) . . . .
C47 C48 C49 C44 -0.2(3) . . . .
C49 C44 C45 O3 -178.37(19) . . . .
C49 C44 C45 C46 1.0(3) . . . .
C50 C46 C47 C48 -176.53(19) . . . .
C54 C50 C55 C53 -58.8(2) . . . .
C54 C50 C58 C52 55.7(2) . . . .
C54 C51 C56 C52 -61.0(2) . . . .
C54 C51 C59 C53 59.9(3) . . . .
C55 C50 C54 C51 59.6(2) . . . .
C55 C50 C58 C52 -59.8(2) . . . .
C55 C53 C57 C52 58.9(2) . . . .
C55 C53 C59 C51 -59.4(3) . . . .
C56 C51 C54 C50 58.8(2) . . . .
C56 C51 C59 C53 -60.2(2) . . . .
C56 C52 C57 C53 60.1(2) . . . .
C56 C52 C58 C50 -58.4(2) . . . .
C57 C52 C56 C51 -58.6(2) . . . .
C57 C52 C58 C50 61.2(2) . . . .
C57 C53 C55 C50 -59.7(2) . . . .
C57 C53 C59 C51 61.4(2) . . . .
C58 C50 C54 C51 -55.9(2) . . . .
C58 C50 C55 C53 58.5(2) . . . .
C58 C52 C56 C51 60.8(2) . . . .
C58 C52 C57 C53 -59.5(2) . . . .
C59 C51 C54 C50 -61.5(2) . . . .
C59 C51 C56 C52 59.0(2) . . . .
C59 C53 C55 C50 60.2(2) . . . .
C59 C53 C57 C52 -61.6(2) . . . .
C60 C48 C49 C44 -177.7(2) . . . .
C101 C102 C103 C104 -0.9(5) . . . .
C102 C101 C106 C105 0.7(4) . . . .
C102 C101 C106 C107 -176.4(3) . . . .
C102 C103 C104 C105 1.1(5) . . . .
C103 C104 C105 C106 -0.4(4) . . . .
C104 C105 C106 C101 -0.5(4) . . . .
C104 C105 C106 C107 176.6(3) . . . .
C106 C101 C102 C103 0.0(5) . . . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168303104
