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#$Date: 2024-12-07 08:19:56 +0200 (Sat, 07 Dec 2024) $
#$Revision: 296741 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/34/1573426.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_1573426
loop_
_publ_author_name
'Noufele, Christelle Njiki'
'Roca Jungfer, Maximilian'
'Hagenbach, Adelheid'
'Nguyen, Hung Huy'
'Abram, Ulrich'
_publ_section_title
;
 Uranium-Mediated Thiourea/Urea Conversion on Chelating Ligands
;
_journal_issue                   11
_journal_name_full               Inorganics
_journal_page_first              295
_journal_paper_doi               10.3390/inorganics12110295
_journal_volume                  12
_journal_year                    2024
_chemical_formula_moiety         'C34 H47 N10 O14 S2 U3, C6 H16 N, H2 O'
_chemical_formula_sum            'C40 H65 N11 O15 S2 U3'
_chemical_formula_weight         1718.24
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2024-10-06
_audit_creation_method
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.67(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.356(2)
_cell_length_b                   9.5250(10)
_cell_length_c                   34.782(2)
_cell_measurement_reflns_used    22715
_cell_measurement_temperature    203.15
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      4.63
_cell_volume                     11889(2)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      203.15
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'STOE IPDS T2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.1004
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            41286
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        24.500
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_min         4.589
_exptl_absorpt_coefficient_mu    8.288
_exptl_absorpt_correction_T_max  0.7866
_exptl_absorpt_correction_T_min  0.4448
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-Shape'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.920
_exptl_crystal_description       needle
_exptl_crystal_F_000             6480
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.657
_refine_diff_density_min         -1.401
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         9805
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.0946
_refine_ls_R_factor_gt           0.0501
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0491P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1063
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6080
_reflns_number_total             9805
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Uranium_SO.cif
_cod_data_source_block           trimer_o_hnet3_oh_ua
_cod_database_code               1573426
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C24) = Uanis(C26) = Uanis(C27) = Uanis(C25) = Uanis(C18) = Uanis(C20) =
Uanis(C21) = Uanis(C19) = Uanis(C40) = Uanis(C41) = Uanis(C38) = Uanis(C39) =
Uanis(C44) = Uanis(C45) = Uanis(C46) = Uanis(C47) = Uanis(N15) = Uanis(N35)
3. Rigid body (RIGU) restrains
 C23, N14, C22, N15, C43, N34, C63, C64
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Riding coordinates:
 N60(H60)
4.b Free rotating group:
 O50(H2,H50A,H50B)
4.c Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C26(H26A,H26B), C20(H20A,H20B), C18(H18A,H18B), C46(H46A,
 H46B), C44(H44A,H44B), C38(H38A,H38B), C40(H40A,H40B), C61(H61A,H61B),
 C63(H63A,H63B), C65(H65A,H65B)
4.d Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C32(H32), C33(H33), C34(H34)
4.e Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C21(H21A,H21B,H21C), C19(H19A,H19B,
 H19C), C47(H47A,H47B,H47C), C45(H45A,H45B,H45C), C39(H39A,H39B,H39C), C41(H41A,
 H41B,H41C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
U2 U 0.10816(2) -0.08815(5) 0.09352(2) 0.03785(13) Uani 1 1 d . . . . .
U3 U 0.20280(2) -0.17583(5) 0.09264(2) 0.03710(13) Uani 1 1 d . . . . .
U1 U 0.13353(2) 0.02772(5) -0.00018(2) 0.03725(13) Uani 1 1 d . . . . .
S11 S 0.05274(16) -0.3752(6) 0.19621(16) 0.0939(16) Uani 1 1 d . . . . .
S21 S 0.31007(12) -0.5711(5) 0.20776(12) 0.0677(11) Uani 1 1 d . . . . .
O13 O 0.0815(2) 0.1469(10) -0.0445(3) 0.053(3) Uani 1 1 d . . . . .
O1 O 0.1469(2) -0.0801(10) 0.0591(3) 0.052(2) Uani 1 1 d . . . . .
O40 O 0.0846(2) -0.2367(8) 0.0658(3) 0.046(2) Uani 1 1 d . . . . .
O30 O 0.1288(2) 0.0645(9) 0.1215(3) 0.049(2) Uani 1 1 d . . . . .
O12 O 0.0822(2) 0.0510(9) 0.0294(3) 0.041(2) Uani 1 1 d . . . . .
O60 O 0.1897(2) -0.3367(9) 0.0654(3) 0.043(2) Uani 1 1 d . . . . .
O3 O 0.2191(2) -0.0187(9) 0.1202(3) 0.050(2) Uani 1 1 d . . . . .
O20 O 0.1150(2) -0.1304(9) -0.0264(3) 0.049(2) Uani 1 1 d . . . . .
O10 O 0.1502(2) 0.1888(9) 0.0234(3) 0.051(2) Uani 1 1 d . . . . .
O2 O 0.1613(2) -0.2299(9) 0.1284(3) 0.042(2) Uani 1 1 d . . . . .
O11 O 0.0798(2) -0.1306(10) 0.1420(3) 0.053(2) Uani 1 1 d . . . . .
O33 O 0.1634(2) 0.0614(11) -0.0466(3) 0.059(3) Uani 1 1 d . . . . .
O32 O 0.1990(2) -0.0641(9) 0.0267(2) 0.039(2) Uani 1 1 d . . . . .
O31 O 0.2539(2) -0.2898(10) 0.1385(3) 0.048(2) Uani 1 1 d . . . . .
N14 N 0.0351(3) 0.1912(10) -0.0158(3) 0.038(2) Uani 1 1 d . . . . .
N15 N 0.0349(4) 0.2949(16) -0.0751(5) 0.0802(12) Uani 1 1 d . . . . .
N12 N 0.0309(3) -0.1181(13) 0.1660(3) 0.053(3) Uani 1 1 d . . . . .
N13 N 0.0626(4) -0.1302(18) 0.2357(4) 0.089(5) Uani 1 1 d . . . . .
N34 N 0.2268(3) 0.0001(11) -0.0218(3) 0.043(3) Uani 1 1 d . . . . .
N35 N 0.1992(4) 0.1128(16) -0.0830(4) 0.0802(12) Uani 1 1 d . . . . .
N32 N 0.3162(3) -0.3404(12) 0.1672(3) 0.047(3) Uani 1 1 d . . . . .
N33 N 0.3129(4) -0.3040(14) 0.2330(4) 0.065(3) Uani 1 1 d . . . . .
N11 N 0.0442(2) 0.0205(10) 0.0779(3) 0.032(2) Uani 1 1 d . . . . .
N31 N 0.2612(2) -0.1748(11) 0.0746(3) 0.038(2) Uani 1 1 d . . . . .
C23 C 0.0526(4) 0.2080(14) -0.0440(4) 0.047(3) Uani 1 1 d . . . . .
C22 C 0.0508(3) 0.1157(13) 0.0168(4) 0.036(3) Uani 1 1 d . . . . .
C24 C -0.0012(5) 0.3650(19) -0.0788(6) 0.0802(12) Uani 1 1 d . . . . .
H24A H -0.016127 0.301431 -0.068704 0.096 Uiso 1 1 calc R U . . .
H24B H -0.015256 0.385310 -0.107742 0.096 Uiso 1 1 calc R U . . .
C25 C 0.0056(5) 0.4997(19) -0.0545(5) 0.0802(12) Uani 1 1 d . . . . .
H25A H -0.018077 0.543858 -0.057790 0.120 Uiso 1 1 calc R U . . .
H25B H 0.020488 0.562567 -0.064328 0.120 Uiso 1 1 calc R U . . .
H25C H 0.018746 0.479302 -0.025626 0.120 Uiso 1 1 calc R U . . .
C26 C 0.0495(5) 0.322(2) -0.1076(5) 0.0802(12) Uani 1 1 d . . . . .
H26A H 0.029020 0.351738 -0.132396 0.096 Uiso 1 1 calc R U . . .
H26B H 0.059882 0.235002 -0.114086 0.096 Uiso 1 1 calc R U . . .
C27 C 0.0789(5) 0.4325(19) -0.0960(5) 0.0802(12) Uani 1 1 d . . . . .
H27A H 0.092354 0.430152 -0.114890 0.120 Uiso 1 1 calc R U . . .
H27B H 0.096001 0.415307 -0.068268 0.120 Uiso 1 1 calc R U . . .
H27C H 0.067370 0.523890 -0.097220 0.120 Uiso 1 1 calc R U . . .
C17 C 0.0503(4) -0.1999(18) 0.2008(5) 0.061(4) Uani 1 1 d . . . . .
C16 C 0.0469(4) -0.0933(15) 0.1401(4) 0.046(3) Uani 1 1 d . . . . .
C20 C 0.0835(5) -0.199(2) 0.2744(5) 0.0802(12) Uani 1 1 d . . . . .
H20A H 0.102963 -0.135754 0.291468 0.096 Uiso 1 1 calc R U . . .
H20B H 0.095494 -0.283697 0.269021 0.096 Uiso 1 1 calc R U . . .
C21 C 0.0581(5) -0.237(2) 0.2965(5) 0.0802(12) Uani 1 1 d . . . . .
H21A H 0.072642 -0.263135 0.324598 0.120 Uiso 1 1 calc R U . . .
H21B H 0.042593 -0.315793 0.282822 0.120 Uiso 1 1 calc R U . . .
H21C H 0.042347 -0.157494 0.296679 0.120 Uiso 1 1 calc R U . . .
C18 C 0.0548(5) 0.025(2) 0.2375(6) 0.0802(12) Uani 1 1 d . . . . .
H18A H 0.031170 0.049691 0.215979 0.096 Uiso 1 1 calc R U . . .
H18B H 0.053443 0.049281 0.264262 0.096 Uiso 1 1 calc R U . . .
C19 C 0.0855(5) 0.096(2) 0.2311(5) 0.0802(12) Uani 1 1 d . . . . .
H19A H 0.087403 0.190978 0.242039 0.120 Uiso 1 1 calc R U . . .
H19B H 0.081204 0.100580 0.201940 0.120 Uiso 1 1 calc R U . . .
H19C H 0.108461 0.046030 0.245106 0.120 Uiso 1 1 calc R U . . .
C43 C 0.1948(3) 0.0619(14) -0.0493(4) 0.039(3) Uani 1 1 d . . . . .
C42 C 0.2258(3) -0.0573(12) 0.0118(4) 0.035(3) Uani 1 1 d . . . . .
C46 C 0.2359(5) 0.115(2) -0.0882(6) 0.0802(12) Uani 1 1 d . . . . .
H46A H 0.231969 0.123800 -0.117484 0.096 Uiso 1 1 calc R U . . .
H46B H 0.248540 0.025271 -0.078588 0.096 Uiso 1 1 calc R U . . .
C47 C 0.2604(5) 0.232(2) -0.0652(5) 0.0802(12) Uani 1 1 d . . . . .
H47A H 0.284468 0.225400 -0.068270 0.120 Uiso 1 1 calc R U . . .
H47B H 0.263535 0.226148 -0.036326 0.120 Uiso 1 1 calc R U . . .
H47C H 0.248910 0.321487 -0.076145 0.120 Uiso 1 1 calc R U . . .
C44 C 0.1673(5) 0.1750(19) -0.1154(5) 0.0802(12) Uani 1 1 d . . . . .
H44A H 0.144695 0.156550 -0.109199 0.096 Uiso 1 1 calc R U . . .
H44B H 0.164368 0.128048 -0.141470 0.096 Uiso 1 1 calc R U . . .
C45 C 0.1703(5) 0.3314(19) -0.1210(5) 0.0802(12) Uani 1 1 d . . . . .
H45A H 0.151989 0.359967 -0.147109 0.120 Uiso 1 1 calc R U . . .
H45B H 0.195099 0.353590 -0.120710 0.120 Uiso 1 1 calc R U . . .
H45C H 0.165819 0.380893 -0.098859 0.120 Uiso 1 1 calc R U . . .
C37 C 0.3121(4) -0.3966(16) 0.2036(4) 0.053(4) Uani 1 1 d . . . . .
C36 C 0.2874(3) -0.2932(13) 0.1384(4) 0.040(3) Uani 1 1 d . . . . .
C38 C 0.3099(5) -0.151(2) 0.2265(6) 0.0802(12) Uani 1 1 d . . . . .
H38A H 0.294867 -0.131117 0.197828 0.096 Uiso 1 1 calc R U . . .
H38B H 0.297379 -0.109701 0.243967 0.096 Uiso 1 1 calc R U . . .
C39 C 0.3459(5) -0.090(2) 0.2362(5) 0.0802(12) Uani 1 1 d . . . . .
H39A H 0.343460 0.011210 0.233397 0.120 Uiso 1 1 calc R U . . .
H39B H 0.357525 -0.125999 0.217624 0.120 Uiso 1 1 calc R U . . .
H39C H 0.361114 -0.113463 0.264281 0.120 Uiso 1 1 calc R U . . .
C40 C 0.3124(5) -0.354(2) 0.2726(5) 0.0802(12) Uani 1 1 d . . . . .
H40A H 0.325457 -0.285648 0.294010 0.096 Uiso 1 1 calc R U . . .
H40B H 0.325721 -0.443138 0.279432 0.096 Uiso 1 1 calc R U . . .
C41 C 0.2733(5) -0.373(2) 0.2722(5) 0.0802(12) Uani 1 1 d . . . . .
H41A H 0.274154 -0.397624 0.299559 0.120 Uiso 1 1 calc R U . . .
H41B H 0.261173 -0.447302 0.253160 0.120 Uiso 1 1 calc R U . . .
H41C H 0.259512 -0.286153 0.263629 0.120 Uiso 1 1 calc R U . . .
C11 C 0.0282(3) 0.1001(12) 0.0442(4) 0.030(3) Uani 1 1 d . . . . .
C12 C -0.0070(3) 0.1565(13) 0.0350(4) 0.035(3) Uani 1 1 d . . . . .
H12 H -0.018592 0.207035 0.010586 0.043 Uiso 1 1 calc R U . . .
C13 C -0.0249(3) 0.1359(14) 0.0632(5) 0.048(4) Uani 1 1 d . . . . .
H13 H -0.048132 0.178191 0.058696 0.058 Uiso 1 1 calc R U . . .
C14 C -0.0089(3) 0.0545(13) 0.0976(4) 0.046(3) Uani 1 1 d . . . . .
H14 H -0.021348 0.037801 0.116147 0.056 Uiso 1 1 calc R U . . .
C15 C 0.0263(3) -0.0027(12) 0.1042(4) 0.039(3) Uani 1 1 d . . . . .
C31 C 0.2618(3) -0.1208(13) 0.0395(4) 0.039(3) Uani 1 1 d . . . . .
C32 C 0.2947(3) -0.1203(14) 0.0290(4) 0.044(3) Uani 1 1 d . . . . .
H32 H 0.294979 -0.078743 0.004607 0.053 Uiso 1 1 calc R U . . .
C33 C 0.3261(3) -0.1847(14) 0.0567(4) 0.048(3) Uani 1 1 d . . . . .
H33 H 0.348117 -0.189734 0.050589 0.057 Uiso 1 1 calc R U . . .
C34 C 0.3255(3) -0.2413(13) 0.0932(4) 0.043(3) Uani 1 1 d . . . . .
H34 H 0.346943 -0.282466 0.112161 0.052 Uiso 1 1 calc R U . . .
C35 C 0.2922(3) -0.2358(14) 0.1011(4) 0.042(3) Uani 1 1 d . . . . .
N60 N 0.1315(3) 0.4823(11) 0.1034(4) 0.049(3) Uani 1 1 d . . . . .
H60 H 0.140201 0.570087 0.101771 0.059 Uiso 1 1 d R U . . .
C61 C 0.1037(5) 0.4468(18) 0.0591(6) 0.077(5) Uani 1 1 d . . . . .
H61A H 0.100868 0.344481 0.056946 0.093 Uiso 1 1 calc R U . . .
H61B H 0.079278 0.485857 0.056388 0.093 Uiso 1 1 calc R U . . .
C62 C 0.1129(4) 0.4948(19) 0.0248(5) 0.071(5) Uani 1 1 d . . . . .
H62A H 0.092594 0.473399 -0.000501 0.107 Uiso 1 1 calc R U . . .
H62B H 0.135393 0.448097 0.024878 0.107 Uiso 1 1 calc R U . . .
H62C H 0.116999 0.595450 0.026965 0.107 Uiso 1 1 calc R U . . .
C63 C 0.1632(4) 0.3889(17) 0.1133(6) 0.075(5) Uani 1 1 d . . . . .
H63A H 0.171173 0.383720 0.089497 0.090 Uiso 1 1 calc R U . . .
H63B H 0.155185 0.294570 0.117887 0.090 Uiso 1 1 calc R U . . .
C64 C 0.1965(5) 0.4313(18) 0.1509(6) 0.084(5) Uani 1 1 d . . . . .
H64A H 0.215591 0.359408 0.156647 0.127 Uiso 1 1 calc R U . . .
H64B H 0.188682 0.441793 0.174352 0.127 Uiso 1 1 calc R U . . .
H64C H 0.206488 0.519742 0.145496 0.127 Uiso 1 1 calc R U . . .
C65 C 0.1112(5) 0.4908(16) 0.1326(5) 0.065(4) Uani 1 1 d . . . . .
H65A H 0.092488 0.565379 0.123247 0.078 Uiso 1 1 calc R U . . .
H65B H 0.128948 0.519169 0.159465 0.078 Uiso 1 1 calc R U . . .
C66 C 0.0920(5) 0.3598(16) 0.1384(6) 0.074(5) Uani 1 1 d . . . . .
H66A H 0.081181 0.375450 0.159388 0.111 Uiso 1 1 calc R U . . .
H66B H 0.109872 0.283640 0.146776 0.111 Uiso 1 1 calc R U . . .
H66C H 0.072413 0.335364 0.112713 0.111 Uiso 1 1 calc R U . . .
O50 O 0.1540(4) -0.2429(17) 0.2039(4) 0.116(5) Uani 1 1 d G . . . .
H2 H 0.178696 -0.202571 0.157960 0.175 Uiso 1 1 d G U . . .
H50A H 0.130677 -0.232288 0.199681 0.175 Uiso 1 1 d G U . . .
H50B H 0.165128 -0.210838 0.228291 0.175 Uiso 1 1 d G U . . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
U3 U2 U1 61.56(2) . . ?
O1 U2 U3 33.3(2) . . ?
O1 U2 U1 28.3(2) . . ?
O1 U2 O12 68.2(3) . . ?
O1 U2 O2 71.3(3) . . ?
O1 U2 O11 165.1(3) . . ?
O1 U2 N11 130.7(3) . . ?
O40 U2 U3 97.3(3) . . ?
O40 U2 U1 90.1(3) . . ?
O40 U2 O1 92.5(4) . . ?
O40 U2 O30 176.1(4) . . ?
O40 U2 O12 88.4(4) . . ?
O40 U2 O2 90.2(3) . . ?
O40 U2 O11 88.7(4) . . ?
O40 U2 N11 86.6(3) . . ?
O30 U2 U3 86.6(3) . . ?
O30 U2 U1 91.9(3) . . ?
O30 U2 O1 90.8(4) . . ?
O30 U2 O12 90.9(4) . . ?
O30 U2 O2 92.8(3) . . ?
O30 U2 O11 88.7(4) . . ?
O30 U2 N11 89.6(3) . . ?
O12 U2 U3 101.23(16) . . ?
O12 U2 U1 39.83(16) . . ?
O12 U2 N11 62.6(3) . . ?
O2 U2 U3 38.75(18) . . ?
O2 U2 U1 99.52(18) . . ?
O2 U2 O12 139.3(2) . . ?
O2 U2 N11 157.9(3) . . ?
O11 U2 U3 131.9(2) . . ?
O11 U2 U1 166.6(2) . . ?
O11 U2 O12 126.8(3) . . ?
O11 U2 O2 93.8(3) . . ?
O11 U2 N11 64.2(3) . . ?
N11 U2 U3 163.3(2) . . ?
N11 U2 U1 102.4(2) . . ?
U2 U3 U1 60.999(16) . . ?
O1 U3 U2 32.8(2) . . ?
O1 U3 U1 28.3(2) . . ?
O1 U3 O2 70.6(3) . . ?
O1 U3 O32 67.2(3) . . ?
O1 U3 O31 166.2(3) . . ?
O1 U3 N31 129.6(3) . . ?
O60 U3 U2 96.0(2) . . ?
O60 U3 U1 90.3(3) . . ?
O60 U3 O1 92.0(4) . . ?
O60 U3 O2 88.6(3) . . ?
O60 U3 O32 88.0(3) . . ?
O60 U3 O31 88.5(3) . . ?
O60 U3 N31 88.8(3) . . ?
O3 U3 U2 88.0(3) . . ?
O3 U3 U1 92.0(3) . . ?
O3 U3 O1 91.6(4) . . ?
O3 U3 O60 176.1(4) . . ?
O3 U3 O2 94.2(4) . . ?
O3 U3 O32 91.8(4) . . ?
O3 U3 O31 88.4(4) . . ?
O3 U3 N31 87.6(4) . . ?
O2 U3 U2 38.6(2) . . ?
O2 U3 U1 98.8(2) . . ?
O2 U3 O32 137.5(3) . . ?
O2 U3 N31 159.7(3) . . ?
O32 U3 U2 99.86(16) . . ?
O32 U3 U1 38.90(16) . . ?
O32 U3 N31 62.5(3) . . ?
O31 U3 U2 133.5(2) . . ?
O31 U3 U1 165.5(2) . . ?
O31 U3 O2 95.6(3) . . ?
O31 U3 O32 126.6(3) . . ?
O31 U3 N31 64.2(3) . . ?
N31 U3 U2 161.6(2) . . ?
N31 U3 U1 101.3(2) . . ?
U2 U1 U3 57.442(13) . . ?
O13 U1 U2 106.5(2) . . ?
O13 U1 U3 163.9(2) . . ?
O13 U1 O12 67.7(3) . . ?
O13 U1 O32 157.4(3) . . ?
O1 U1 U2 28.6(2) . . ?
O1 U1 U3 28.9(2) . . ?
O1 U1 O13 135.0(3) . . ?
O1 U1 O12 67.4(3) . . ?
O1 U1 O33 135.5(3) . . ?
O1 U1 O32 67.5(3) . . ?
O12 U1 U2 38.87(18) . . ?
O12 U1 U3 96.16(18) . . ?
O20 U1 U2 91.0(3) . . ?
O20 U1 U3 92.1(3) . . ?
O20 U1 O13 88.8(4) . . ?
O20 U1 O1 90.2(4) . . ?
O20 U1 O12 93.2(3) . . ?
O20 U1 O33 88.1(4) . . ?
O20 U1 O32 93.6(3) . . ?
O10 U1 U2 90.8(3) . . ?
O10 U1 U3 91.0(3) . . ?
O10 U1 O13 88.2(4) . . ?
O10 U1 O1 92.5(4) . . ?
O10 U1 O12 86.6(3) . . ?
O10 U1 O20 176.9(4) . . ?
O10 U1 O33 91.0(4) . . ?
O10 U1 O32 88.8(3) . . ?
O33 U1 U2 164.0(2) . . ?
O33 U1 U3 106.7(2) . . ?
O33 U1 O13 89.4(3) . . ?
O33 U1 O12 157.1(3) . . ?
O33 U1 O32 68.3(3) . . ?
O32 U1 U2 95.92(18) . . ?
O32 U1 U3 38.52(18) . . ?
O32 U1 O12 134.4(3) . . ?
C23 O13 U1 139.9(9) . . ?
U2 O1 U3 114.0(4) . . ?
U1 O1 U2 123.1(4) . . ?
U1 O1 U3 122.8(4) . . ?
U2 O12 U1 101.3(3) . . ?
C22 O12 U2 126.4(7) . . ?
C22 O12 U1 132.3(8) . . ?
U2 O2 U3 102.6(3) . . ?
U2 O2 H2 119.6 . . ?
U3 O2 H2 98.5 . . ?
C16 O11 U2 127.5(8) . . ?
C43 O33 U1 142.1(8) . . ?
U3 O32 U1 102.6(3) . . ?
C42 O32 U3 126.1(7) . . ?
C42 O32 U1 131.3(7) . . ?
C36 O31 U3 127.8(8) . . ?
C22 N14 C23 119.5(10) . . ?
C23 N15 C24 122.2(14) . . ?
C23 N15 C26 121.0(14) . . ?
C26 N15 C24 116.8(15) . . ?
C16 N12 C17 117.8(11) . . ?
C17 N13 C20 121.8(17) . . ?
C17 N13 C18 121.2(15) . . ?
C20 N13 C18 117.0(15) . . ?
C42 N34 C43 119.7(10) . . ?
C43 N35 C46 122.1(14) . . ?
C43 N35 C44 119.7(13) . . ?
C44 N35 C46 118.1(14) . . ?
C36 N32 C37 119.3(11) . . ?
C37 N33 C38 123.7(13) . . ?
C37 N33 C40 120.1(14) . . ?
C40 N33 C38 115.8(14) . . ?
C11 N11 U2 121.6(7) . . ?
C15 N11 U2 118.4(7) . . ?
C15 N11 C11 120.0(9) . . ?
C31 N31 U3 122.1(7) . . ?
C31 N31 C35 119.7(10) . . ?
C35 N31 U3 118.2(8) . . ?
O13 C23 N14 127.6(13) . . ?
O13 C23 N15 118.1(13) . . ?
N15 C23 N14 114.2(12) . . ?
O12 C22 N14 130.8(11) . . ?
O12 C22 C11 114.7(10) . . ?
N14 C22 C11 114.5(10) . . ?
N15 C24 H24A 109.4 . . ?
N15 C24 H24B 109.4 . . ?
N15 C24 C25 111.1(14) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N15 C26 H26A 109.2 . . ?
N15 C26 H26B 109.2 . . ?
N15 C26 C27 112.1(15) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N12 C17 S11 119.8(13) . . ?
N13 C17 S11 125.0(13) . . ?
N13 C17 N12 114.9(15) . . ?
O11 C16 C15 115.1(11) . . ?
N12 C16 O11 128.1(13) . . ?
N12 C16 C15 116.7(11) . . ?
N13 C20 H20A 109.6 . . ?
N13 C20 H20B 109.6 . . ?
N13 C20 C21 110.1(14) . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 H20A 109.6 . . ?
C21 C20 H20B 109.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N13 C18 H18A 110.6 . . ?
N13 C18 H18B 110.6 . . ?
H18A C18 H18B 108.7 . . ?
C19 C18 N13 105.8(15) . . ?
C19 C18 H18A 110.6 . . ?
C19 C18 H18B 110.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O33 C43 N34 126.1(11) . . ?
O33 C43 N35 119.6(12) . . ?
N35 C43 N34 113.9(11) . . ?
O32 C42 C31 113.6(10) . . ?
N34 C42 O32 130.7(11) . . ?
N34 C42 C31 115.6(10) . . ?
N35 C46 H46A 109.0 . . ?
N35 C46 H46B 109.0 . . ?
N35 C46 C47 112.8(15) . . ?
H46A C46 H46B 107.8 . . ?
C47 C46 H46A 109.0 . . ?
C47 C46 H46B 109.0 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N35 C44 H44A 108.6 . . ?
N35 C44 H44B 108.6 . . ?
N35 C44 C45 114.6(15) . . ?
H44A C44 H44B 107.6 . . ?
C45 C44 H44A 108.6 . . ?
C45 C44 H44B 108.6 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N32 C37 S21 118.1(11) . . ?
N33 C37 S21 125.2(12) . . ?
N33 C37 N32 116.5(13) . . ?
O31 C36 C35 115.3(10) . . ?
N32 C36 O31 126.2(12) . . ?
N32 C36 C35 118.5(11) . . ?
N33 C38 H38A 109.5 . . ?
N33 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
C39 C38 N33 110.6(15) . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N33 C40 H40A 109.2 . . ?
N33 C40 H40B 109.2 . . ?
N33 C40 C41 112.1(14) . . ?
H40A C40 H40B 107.9 . . ?
C41 C40 H40A 109.2 . . ?
C41 C40 H40B 109.2 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N11 C11 C22 114.8(9) . . ?
N11 C11 C12 121.7(10) . . ?
C12 C11 C22 123.4(11) . . ?
C11 C12 H12 121.1 . . ?
C11 C12 C13 117.7(12) . . ?
C13 C12 H12 121.1 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(11) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 121.0 . . ?
C13 C14 C15 118.0(12) . . ?
C15 C14 H14 121.0 . . ?
N11 C15 C16 114.6(10) . . ?
N11 C15 C14 121.4(12) . . ?
C14 C15 C16 124.0(12) . . ?
N31 C31 C42 115.8(10) . . ?
N31 C31 C32 122.4(11) . . ?
C32 C31 C42 121.8(12) . . ?
C31 C32 H32 121.7 . . ?
C33 C32 C31 116.7(13) . . ?
C33 C32 H32 121.7 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(12) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.7 . . ?
C33 C34 C35 118.5(12) . . ?
C35 C34 H34 120.7 . . ?
N31 C35 C36 113.9(10) . . ?
N31 C35 C34 121.8(12) . . ?
C34 C35 C36 124.3(12) . . ?
C61 N60 H60 105.9 . . ?
C63 N60 H60 106.5 . . ?
C63 N60 C61 108.8(12) . . ?
C63 N60 C65 118.1(13) . . ?
C65 N60 H60 106.6 . . ?
C65 N60 C61 110.2(11) . . ?
N60 C61 H61A 107.9 . . ?
N60 C61 H61B 107.9 . . ?
H61A C61 H61B 107.2 . . ?
C62 C61 N60 117.7(13) . . ?
C62 C61 H61A 107.9 . . ?
C62 C61 H61B 107.9 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N60 C63 H63A 108.6 . . ?
N60 C63 H63B 108.6 . . ?
N60 C63 C64 114.9(15) . . ?
H63A C63 H63B 107.5 . . ?
C64 C63 H63A 108.6 . . ?
C64 C63 H63B 108.6 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N60 C65 H65A 108.1 . . ?
N60 C65 H65B 108.1 . . ?
N60 C65 C66 116.6(13) . . ?
H65A C65 H65B 107.3 . . ?
C66 C65 H65A 108.1 . . ?
C66 C65 H65B 108.1 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
H50A O50 H50B 104.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U2 U3 3.7352(6) . ?
U2 U1 3.8760(7) . ?
U2 O1 2.212(8) . ?
U2 O40 1.769(8) . ?
U2 O30 1.773(8) . ?
U2 O12 2.481(8) . ?
U2 O2 2.388(8) . ?
U2 O11 2.345(8) . ?
U2 N11 2.538(8) . ?
U3 U1 3.8968(10) . ?
U3 O1 2.243(8) . ?
U3 O60 1.777(8) . ?
U3 O3 1.767(9) . ?
U3 O2 2.396(7) . ?
U3 O32 2.486(8) . ?
U3 O31 2.316(8) . ?
U3 N31 2.531(9) . ?
U1 O13 2.340(8) . ?
U1 O1 2.196(9) . ?
U1 O12 2.532(7) . ?
U1 O20 1.774(8) . ?
U1 O10 1.751(8) . ?
U1 O33 2.308(8) . ?
U1 O32 2.507(7) . ?
S11 C17 1.683(18) . ?
S21 C37 1.673(16) . ?
O13 C23 1.257(14) . ?
O12 C22 1.284(13) . ?
O2 H2 1.0422 . ?
O11 C16 1.286(14) . ?
O33 C43 1.242(13) . ?
O32 C42 1.305(13) . ?
O31 C36 1.287(13) . ?
N14 C23 1.379(16) . ?
N14 C22 1.298(15) . ?
N15 C23 1.342(19) . ?
N15 C24 1.50(2) . ?
N15 C26 1.45(2) . ?
N12 C17 1.411(18) . ?
N12 C16 1.280(15) . ?
N13 C17 1.32(2) . ?
N13 C20 1.46(2) . ?
N13 C18 1.51(2) . ?
N34 C43 1.392(15) . ?
N34 C42 1.304(15) . ?
N35 C43 1.331(18) . ?
N35 C46 1.48(2) . ?
N35 C44 1.47(2) . ?
N32 C37 1.431(17) . ?
N32 C36 1.281(15) . ?
N33 C37 1.342(18) . ?
N33 C38 1.47(2) . ?
N33 C40 1.46(2) . ?
N11 C11 1.349(14) . ?
N11 C15 1.343(15) . ?
N31 C31 1.330(16) . ?
N31 C35 1.352(15) . ?
C22 C11 1.504(16) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 C25 1.51(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 C27 1.49(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C16 C15 1.494(18) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 C21 1.49(2) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 C19 1.44(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C42 C31 1.502(16) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 C47 1.50(2) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 C45 1.51(2) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C36 C35 1.480(18) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 C39 1.42(2) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 C41 1.50(2) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C11 C12 1.385(14) . ?
C12 H12 0.9400 . ?
C12 C13 1.395(17) . ?
C13 H13 0.9400 . ?
C13 C14 1.374(19) . ?
C14 H14 0.9400 . ?
C14 C15 1.399(16) . ?
C31 C32 1.433(16) . ?
C32 H32 0.9400 . ?
C32 C33 1.393(17) . ?
C33 H33 0.9400 . ?
C33 C34 1.387(19) . ?
C34 H34 0.9400 . ?
C34 C35 1.398(16) . ?
N60 H60 0.9101 . ?
N60 C61 1.57(2) . ?
N60 C63 1.446(17) . ?
N60 C65 1.484(17) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 C62 1.43(2) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 H62C 0.9700 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 C64 1.53(2) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C64 H64C 0.9700 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 C66 1.50(2) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 H66C 0.9700 . ?
O50 H50A 0.8601 . ?
O50 H50B 0.8600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C24 H24B S11 0.98 2.90 3.861(19) 166.1 5 yes
C47 H47A O10 0.97 2.57 3.306(19) 132.4 7 yes
C44 H44B S21 0.98 2.86 3.744(19) 150.7 7_545 yes
C38 H38A O31 0.98 2.59 3.33(2) 132.1 . yes
N60 H60 O2 0.91 2.15 2.979(14) 151.5 1_565 yes
C62 H62B O10 0.97 2.54 3.255(19) 130.6 . yes
C63 H63B O30 0.98 2.44 3.411(18) 172.9 . yes
C66 H66B O30 0.97 2.47 3.291(18) 142.2 . yes
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
_geom_torsion_publ_flag
U2 O12 C22 N14 179.5(10) . . . . ?
U2 O12 C22 C11 -1.4(14) . . . . ?
U2 O11 C16 N12 178.6(11) . . . . ?
U2 O11 C16 C15 -5.4(17) . . . . ?
U2 N11 C11 C22 1.3(13) . . . . ?
U2 N11 C11 C12 178.3(8) . . . . ?
U2 N11 C15 C16 -0.6(13) . . . . ?
U2 N11 C15 C14 179.7(9) . . . . ?
U3 O32 C42 N34 -178.9(10) . . . . ?
U3 O32 C42 C31 -2.1(14) . . . . ?
U3 O31 C36 N32 169.6(10) . . . . ?
U3 O31 C36 C35 -10.1(16) . . . . ?
U3 N31 C31 C42 1.4(14) . . . . ?
U3 N31 C31 C32 -179.7(9) . . . . ?
U3 N31 C35 C36 -1.3(14) . . . . ?
U3 N31 C35 C34 179.2(9) . . . . ?
U1 O13 C23 N14 -21(2) . . . . ?
U1 O13 C23 N15 162.6(10) . . . . ?
U1 O12 C22 N14 0(2) . . . . ?
U1 O12 C22 C11 179.2(7) . . . . ?
U1 O33 C43 N34 19(2) . . . . ?
U1 O33 C43 N35 -168.1(11) . . . . ?
U1 O32 C42 N34 0.0(19) . . . . ?
U1 O32 C42 C31 176.9(7) . . . . ?
O12 C22 C11 N11 0.0(15) . . . . ?
O12 C22 C11 C12 -177.0(11) . . . . ?
O11 C16 C15 N11 3.5(17) . . . . ?
O11 C16 C15 C14 -176.8(12) . . . . ?
O32 C42 C31 N31 0.3(15) . . . . ?
O32 C42 C31 C32 -178.5(11) . . . . ?
O31 C36 C35 N31 6.6(17) . . . . ?
O31 C36 C35 C34 -173.9(12) . . . . ?
N14 C22 C11 N11 179.3(10) . . . . ?
N14 C22 C11 C12 2.3(17) . . . . ?
N12 C16 C15 N11 180.0(12) . . . . ?
N12 C16 C15 C14 -0.3(19) . . . . ?
N34 C42 C31 N31 177.7(11) . . . . ?
N34 C42 C31 C32 -1.2(17) . . . . ?
N32 C36 C35 N31 -173.1(11) . . . . ?
N32 C36 C35 C34 6(2) . . . . ?
N11 C11 C12 C13 4.0(17) . . . . ?
N31 C31 C32 C33 2.4(18) . . . . ?
C23 N14 C22 O12 2(2) . . . . ?
C23 N14 C22 C11 -177.4(10) . . . . ?
C23 N15 C24 C25 85.9(19) . . . . ?
C23 N15 C26 C27 -83(2) . . . . ?
C22 N14 C23 O13 8(2) . . . . ?
C22 N14 C23 N15 -176.1(12) . . . . ?
C22 C11 C12 C13 -179.3(11) . . . . ?
C24 N15 C23 O13 175.7(13) . . . . ?
C24 N15 C23 N14 -1(2) . . . . ?
C24 N15 C26 C27 98.8(18) . . . . ?
C26 N15 C23 O13 -2(2) . . . . ?
C26 N15 C23 N14 -179.1(13) . . . . ?
C26 N15 C24 C25 -96.0(18) . . . . ?
C17 N12 C16 O11 -2(2) . . . . ?
C17 N12 C16 C15 -178.1(13) . . . . ?
C17 N13 C20 C21 -96.2(19) . . . . ?
C17 N13 C18 C19 -90.2(19) . . . . ?
C16 N12 C17 S11 -77.1(16) . . . . ?
C16 N12 C17 N13 108.5(16) . . . . ?
C20 N13 C17 S11 6(2) . . . . ?
C20 N13 C17 N12 -179.5(13) . . . . ?
C20 N13 C18 C19 91.3(18) . . . . ?
C18 N13 C17 S11 -171.9(12) . . . . ?
C18 N13 C17 N12 2(2) . . . . ?
C18 N13 C20 C21 82.2(19) . . . . ?
C43 N34 C42 O32 -3(2) . . . . ?
C43 N34 C42 C31 -179.8(10) . . . . ?
C43 N35 C46 C47 -79(2) . . . . ?
C43 N35 C44 C45 112.7(17) . . . . ?
C42 N34 C43 O33 -5(2) . . . . ?
C42 N34 C43 N35 -178.0(12) . . . . ?
C42 C31 C32 C33 -178.8(11) . . . . ?
C46 N35 C43 O33 -179.3(14) . . . . ?
C46 N35 C43 N34 -6(2) . . . . ?
C46 N35 C44 C45 -65(2) . . . . ?
C44 N35 C43 O33 3(2) . . . . ?
C44 N35 C43 N34 177.1(13) . . . . ?
C44 N35 C46 C47 98.6(18) . . . . ?
C37 N32 C36 O31 0(2) . . . . ?
C37 N32 C36 C35 -179.9(12) . . . . ?
C37 N33 C38 C39 -91.1(19) . . . . ?
C37 N33 C40 C41 -87.7(18) . . . . ?
C36 N32 C37 S21 100.0(13) . . . . ?
C36 N32 C37 N33 -84.8(16) . . . . ?
C38 N33 C37 S21 -172.0(12) . . . . ?
C38 N33 C37 N32 13(2) . . . . ?
C38 N33 C40 C41 85.3(19) . . . . ?
C40 N33 C37 S21 0(2) . . . . ?
C40 N33 C37 N32 -174.4(12) . . . . ?
C40 N33 C38 C39 96.1(18) . . . . ?
C11 N11 C15 C16 179.6(11) . . . . ?
C11 N11 C15 C14 -0.1(17) . . . . ?
C11 C12 C13 C14 -4.2(18) . . . . ?
C12 C13 C14 C15 2.3(19) . . . . ?
C13 C14 C15 N11 -0.1(18) . . . . ?
C13 C14 C15 C16 -179.8(12) . . . . ?
C15 N11 C11 C22 -178.9(10) . . . . ?
C15 N11 C11 C12 -1.9(17) . . . . ?
C31 N31 C35 C36 -179.1(11) . . . . ?
C31 N31 C35 C34 1.4(19) . . . . ?
C31 C32 C33 C34 -2.2(19) . . . . ?
C32 C33 C34 C35 1.7(19) . . . . ?
C33 C34 C35 N31 -1.2(19) . . . . ?
C33 C34 C35 C36 179.4(12) . . . . ?
C35 N31 C31 C42 179.1(11) . . . . ?
C35 N31 C31 C32 -2.0(18) . . . . ?
C61 N60 C63 C64 166.7(13) . . . . ?
C61 N60 C65 C66 61.7(17) . . . . ?
C63 N60 C61 C62 -76.9(18) . . . . ?
C63 N60 C65 C66 -64.2(19) . . . . ?
C65 N60 C61 C62 152.2(15) . . . . ?
C65 N60 C63 C64 -66.8(17) . . . . ?
