#------------------------------------------------------------------------------
#$Date: 2024-12-07 08:19:56 +0200 (Sat, 07 Dec 2024) $
#$Revision: 296741 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/34/1573427.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_1573427
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
'C36 H51 N10 O14 S2 U3, 0.5(C12 H30 N2), 1[H2O]'
_chemical_formula_sum            'C42 H68 N11 O15 S2 U3'
_chemical_formula_weight         1745.28
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.754(5)
_cell_length_b                   19.292(4)
_cell_length_c                   13.997(3)
_cell_measurement_reflns_used    5470
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      24.3
_cell_measurement_theta_min      2.4
_cell_volume                     6414(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX-II CCD'
_computing_data_reduction        'Bruker SAINT'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            44176
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.500
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_min         2.485
_exptl_absorpt_coefficient_mu    7.683
_exptl_absorpt_correction_T_max  0.7632
_exptl_absorpt_correction_T_min  0.2362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_description       needle
_exptl_crystal_F_000             3300
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.975
_refine_diff_density_min         -2.724
_refine_diff_density_rms         0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         5467
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0709
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0455P)²+271.9907P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1554
_refine_ls_wR_factor_ref         0.1704
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4242
_reflns_number_total             5467
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Uranium_SO.cif
_cod_data_source_block           trimer_hnet3_o_etoh_ua
_cod_database_code               1573427
_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
2. Uiso/Uaniso restraints and constraints
Uanis(C20) = Uanis(C21) = Uanis(N13) = Uanis(C18) = Uanis(C19) = Uanis(C25) =
Uanis(C24) = Uanis(N15) = Uanis(C26) = Uanis(C27)
Uanis(O11) = Uanis(O12) = Uanis(O1) = Uanis(O13)
Uanis(C43) = Uanis(C44) = Uanis(C45) = Uanis(C46) = Uanis(N40) = Uanis(C41) =
Uanis(C42)
Uanis(O2) = Uanis(C31) = Uanis(C32)
3. Others
 Fixed Sof: H31A(0.5) H31B(0.5) H32A(0.5) H32B(0.5) H32C(0.5) H40(0.5)
 C41(0.5) H41A(0.5) H41B(0.5) C46(0.5) H46A(0.5) H46B(0.5) H46C(0.5) C42(0.5)
 H42A(0.5) H42B(0.5) H42C(0.5) C45(0.5) H45A(0.5) H45B(0.5) C44(0.5) H44A(0.5)
 H44B(0.5) H44C(0.5)
4.a Ternary CH refined with riding coordinates:
 N40(H40), C43(H43)
4.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C24(H24A,H24B), C18(H18A,H18B), C21(H21A,H21B), C31(H31A,
 H31B), C41(H41A,H41B), C45(H45A,H45B)
4.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14)
4.d Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C25(H25A,H25B,H25C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C32(H32A,H32B,H32C), C46(H46A,H46B,H46C), C42(H42A,H42B,H42C), C44(H44A,
 H44B,H44C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 48 electrons were 
found in a volume of 1160Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[H2O] per formula unit 
which account for 40 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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 0.38642(2) 0.34692(3) 0.61437(4) 0.02752(19) Uani 1 1 d . . . . .
U1 U 0.44134(4) 0.250000 0.38661(6) 0.0284(2) Uani 1 2 d S T P . .
S11 S 0.3510(2) 0.5189(4) 0.9652(4) 0.0682(16) Uani 1 1 d . . . . .
O12 O 0.4257(5) 0.3712(5) 0.4513(8) 0.0346(14) Uani 1 1 d . . . . .
O1 O 0.4003(7) 0.250000 0.5279(11) 0.0346(14) Uani 1 2 d S T P . .
O40 O 0.3171(5) 0.3545(5) 0.5676(8) 0.038(3) Uani 1 1 d . . . . .
O30 O 0.4574(4) 0.3453(5) 0.6604(7) 0.030(2) Uani 1 1 d . . . . .
O20 O 0.3720(8) 0.250000 0.3268(14) 0.052(5) Uani 1 2 d S T P . .
O11 O 0.3619(5) 0.4287(5) 0.7307(8) 0.0346(14) Uani 1 1 d . . . . .
O10 O 0.5095(6) 0.250000 0.4397(10) 0.030(3) Uani 1 2 d S T P . .
O13 O 0.4733(5) 0.3348(5) 0.2799(8) 0.0346(14) Uani 1 1 d . . . . .
N11 N 0.4031(5) 0.4737(6) 0.5682(9) 0.028(3) Uani 1 1 d . . . . .
N14 N 0.4545(6) 0.4481(6) 0.3290(9) 0.038(4) Uani 1 1 d . . . . .
C22 C 0.4354(6) 0.4315(7) 0.4149(13) 0.032(4) Uani 1 1 d . . . . .
C15 C 0.3900(5) 0.5236(8) 0.6305(10) 0.025(3) Uani 1 1 d . . . . .
N12 N 0.3393(7) 0.5398(7) 0.7782(11) 0.043(4) Uani 1 1 d . . . . .
C11 C 0.4255(6) 0.4906(8) 0.4837(11) 0.026(3) Uani 1 1 d . . . . .
C12 C 0.4368(6) 0.5593(7) 0.4592(12) 0.030(3) Uani 1 1 d . . . . .
H12 H 0.452511 0.570543 0.398714 0.036 Uiso 1 1 calc R U . . .
C23 C 0.4681(7) 0.3991(8) 0.2643(11) 0.037(4) Uani 1 1 d . . . . .
N15 N 0.4751(8) 0.4217(12) 0.1763(14) 0.082(2) Uani 1 1 d . . . . .
C16 C 0.3623(6) 0.4957(9) 0.7235(12) 0.037(4) Uani 1 1 d . . . . .
C13 C 0.4247(8) 0.6105(8) 0.5249(16) 0.052(5) Uani 1 1 d . . . . .
H13 H 0.433329 0.657553 0.511637 0.062 Uiso 1 1 calc R U . . .
C14 C 0.3998(6) 0.5921(8) 0.6103(15) 0.042(4) Uani 1 1 d . . . . .
H14 H 0.389451 0.626843 0.655086 0.050 Uiso 1 1 calc R U . . .
C17 C 0.3140(7) 0.5179(10) 0.8613(14) 0.047(5) Uani 1 1 d . . . . .
N13 N 0.2594(8) 0.5006(12) 0.8604(14) 0.082(2) Uani 1 1 d . . . . .
C26 C 0.4895(10) 0.3775(15) 0.0957(18) 0.082(2) Uani 1 1 d . . . . .
H26A H 0.512685 0.338327 0.119073 0.099 Uiso 1 1 calc R U . . .
H26B H 0.512631 0.404396 0.050127 0.099 Uiso 1 1 calc R U . . .
C27 C 0.4396(10) 0.3492(14) 0.0444(18) 0.082(2) Uani 1 1 d . . . . .
H27A H 0.429849 0.379979 -0.008748 0.124 Uiso 1 1 calc R U . . .
H27B H 0.407734 0.346041 0.088597 0.124 Uiso 1 1 calc R U . . .
H27C H 0.448508 0.302968 0.019603 0.124 Uiso 1 1 calc R U . . .
C25 C 0.5091(10) 0.5369(14) 0.1617(18) 0.082(2) Uani 1 1 d . . . . .
H25A H 0.536688 0.524299 0.112595 0.124 Uiso 1 1 calc R U . . .
H25B H 0.524526 0.526562 0.225009 0.124 Uiso 1 1 calc R U . . .
H25C H 0.500748 0.586570 0.157160 0.124 Uiso 1 1 calc R U . . .
C24 C 0.4582(10) 0.4978(14) 0.1473(18) 0.082(2) Uani 1 1 d . . . . .
H24A H 0.446007 0.499902 0.079736 0.099 Uiso 1 1 calc R U . . .
H24B H 0.427476 0.515447 0.188422 0.099 Uiso 1 1 calc R U . . .
C18 C 0.2297(10) 0.4777(15) 0.9479(18) 0.082(2) Uani 1 1 d . . . . .
H18A H 0.241782 0.507858 1.001259 0.099 Uiso 1 1 calc R U . . .
H18B H 0.188849 0.485484 0.938382 0.099 Uiso 1 1 calc R U . . .
C21 C 0.2276(10) 0.4952(15) 0.7711(18) 0.082(2) Uani 1 1 d . . . . .
H21A H 0.252903 0.478678 0.719770 0.099 Uiso 1 1 calc R U . . .
H21B H 0.197177 0.460519 0.779037 0.099 Uiso 1 1 calc R U . . .
C19 C 0.2377(10) 0.4046(14) 0.9778(18) 0.082(2) Uani 1 1 d . . . . .
H19A H 0.228819 0.373811 0.924179 0.124 Uiso 1 1 calc R U . . .
H19B H 0.212706 0.394221 1.031573 0.124 Uiso 1 1 calc R U . . .
H19C H 0.276912 0.397569 0.997247 0.124 Uiso 1 1 calc R U . . .
C20 C 0.2036(10) 0.5598(14) 0.7438(18) 0.082(2) Uani 1 1 d . . . . .
H20A H 0.181404 0.553668 0.685328 0.124 Uiso 1 1 calc R U . . .
H20B H 0.233676 0.593510 0.732099 0.124 Uiso 1 1 calc R U . . .
H20C H 0.179095 0.576815 0.795052 0.124 Uiso 1 1 calc R U . . .
O2 O 0.3627(8) 0.250000 0.7092(12) 0.050(3) Uani 1 2 d S T P . .
C31 C 0.3801(12) 0.250000 0.8110(17) 0.050(3) Uani 1 2 d S T P . .
H31A H 0.402547 0.208209 0.826461 0.060 Uiso 0.5 1 calc R U P . .
H31B H 0.402547 0.291791 0.826461 0.060 Uiso 0.5 1 calc R U P . .
C32 C 0.3325(12) 0.250000 0.8569(18) 0.050(3) Uani 1 2 d S T P . .
H32A H 0.301806 0.260238 0.812311 0.075 Uiso 0.5 1 calc R U P A -1
H32B H 0.333498 0.285399 0.907060 0.075 Uiso 0.5 1 calc R U P A -1
H32C H 0.326388 0.204362 0.885804 0.075 Uiso 0.5 1 calc R U P A -1
N40 N 0.1788(12) 0.250000 0.483(2) 0.085(5) Uani 1 2 d S T P . .
H40 H 0.169018 0.296457 0.509914 0.102 Uiso 0.5 1 calc R U P C .
C43 C 0.2379(15) 0.250000 0.429(3) 0.085(5) Uani 1 2 d S T P C .
H43 H 0.266759 0.249999 0.481104 0.102 Uiso 1 2 calc R U P B 2
C41 C 0.177(2) 0.191(3) 0.561(4) 0.085(5) Uani 0.5 1 d . . P C -1
H41A H 0.194057 0.147442 0.535730 0.102 Uiso 0.5 1 calc R U P C -1
H41B H 0.138399 0.181562 0.582166 0.102 Uiso 0.5 1 calc R U P C -1
C46 C 0.1247(17) 0.236(3) 0.318(3) 0.085(5) Uani 0.5 1 d . . P C -1
H46A H 0.131726 0.194658 0.278897 0.128 Uiso 0.5 1 calc R U P C -1
H46B H 0.152568 0.271711 0.302195 0.128 Uiso 0.5 1 calc R U P C -1
H46C H 0.086820 0.253677 0.304346 0.128 Uiso 0.5 1 calc R U P C -1
C42 C 0.216(2) 0.224(2) 0.648(4) 0.085(5) Uani 0.5 1 d . . P C -1
H42A H 0.252858 0.237470 0.622469 0.128 Uiso 0.5 1 calc R U P C -1
H42B H 0.220923 0.189198 0.698024 0.128 Uiso 0.5 1 calc R U P C -1
H42C H 0.196984 0.264771 0.674097 0.128 Uiso 0.5 1 calc R U P C -1
C45 C 0.129(2) 0.219(2) 0.415(4) 0.085(5) Uani 0.5 1 d . . P C -1
H45A H 0.131675 0.167584 0.419183 0.102 Uiso 0.5 1 calc R U P C -1
H45B H 0.092721 0.231713 0.445606 0.102 Uiso 0.5 1 calc R U P C -1
C44 C 0.243(2) 0.182(2) 0.383(4) 0.085(5) Uani 0.5 1 d . . P C 2
H44A H 0.251996 0.147303 0.431896 0.128 Uiso 0.5 1 calc R U P C 2
H44B H 0.273600 0.183895 0.336061 0.128 Uiso 0.5 1 calc R U P C 2
H44C H 0.207767 0.170449 0.351767 0.128 Uiso 0.5 1 calc R U P C 2
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
U2 U2 U1 61.506(12) 7_565 . ?
O12 U2 U2 100.8(2) . 7_565 ?
O12 U2 U1 39.3(2) . . ?
O12 U2 N11 62.3(4) . . ?
O1 U2 U2 33.9(3) . 7_565 ?
O1 U2 U1 28.1(3) . . ?
O1 U2 O12 67.2(4) . . ?
O1 U2 O11 165.9(4) . . ?
O1 U2 N11 129.4(4) . . ?
O1 U2 O2 71.3(5) . . ?
O40 U2 U2 94.7(3) . 7_565 ?
O40 U2 U1 92.8(3) . . ?
O40 U2 O12 89.6(4) . . ?
O40 U2 O1 90.4(5) . . ?
O40 U2 O30 176.2(5) . . ?
O40 U2 O11 88.3(4) . . ?
O40 U2 N11 88.4(4) . . ?
O40 U2 O2 93.0(6) . . ?
O30 U2 U2 89.0(3) . 7_565 ?
O30 U2 U1 88.3(3) . . ?
O30 U2 O12 88.9(4) . . ?
O30 U2 O1 92.3(5) . . ?
O30 U2 O11 89.8(4) . . ?
O30 U2 N11 87.9(4) . . ?
O30 U2 O2 90.5(5) . . ?
O11 U2 U2 132.4(2) . 7_565 ?
O11 U2 U1 166.0(2) . . ?
O11 U2 O12 126.8(3) . . ?
O11 U2 N11 64.6(4) . . ?
O11 U2 O2 94.8(4) . . ?
N11 U2 U2 162.8(3) . 7_565 ?
N11 U2 U1 101.5(3) . . ?
O2 U2 U2 37.6(3) . 7_565 ?
O2 U2 U1 99.1(3) . . ?
O2 U2 O12 138.4(4) . . ?
O2 U2 N11 159.3(4) . . ?
U2 U1 U2 56.99(2) . 7_565 ?
O12 U1 U2 95.8(2) 7_565 . ?
O12 U1 U2 95.8(2) . 7_565 ?
O12 U1 U2 38.8(2) 7_565 7_565 ?
O12 U1 U2 38.8(2) . . ?
O12 U1 O12 134.6(5) . 7_565 ?
O1 U1 U2 28.75(5) . 7_565 ?
O1 U1 U2 28.75(5) . . ?
O1 U1 O12 67.3(2) . 7_565 ?
O1 U1 O12 67.3(2) . . ?
O1 U1 O13 135.7(3) . 7_565 ?
O1 U1 O13 135.7(3) . . ?
O20 U1 U2 94.1(6) . 7_565 ?
O20 U1 U2 94.1(6) . . ?
O20 U1 O12 91.8(4) . 7_565 ?
O20 U1 O12 91.8(4) . . ?
O20 U1 O1 90.7(8) . . ?
O20 U1 O13 90.0(5) . 7_565 ?
O20 U1 O13 90.0(5) . . ?
O10 U1 U2 87.9(4) . 7_565 ?
O10 U1 U2 87.9(4) . . ?
O10 U1 O12 89.1(3) . 7_565 ?
O10 U1 O12 89.1(3) . . ?
O10 U1 O1 91.6(6) . . ?
O10 U1 O20 177.7(8) . . ?
O10 U1 O13 88.4(4) . 7_565 ?
O10 U1 O13 88.4(4) . . ?
O13 U1 U2 163.7(3) 7_565 . ?
O13 U1 U2 107.0(3) 7_565 7_565 ?
O13 U1 U2 107.0(3) . . ?
O13 U1 U2 163.7(3) . 7_565 ?
O13 U1 O12 68.3(3) . . ?
O13 U1 O12 156.9(3) . 7_565 ?
O13 U1 O12 68.3(3) 7_565 7_565 ?
O13 U1 O12 156.9(3) 7_565 . ?
O13 U1 O13 88.7(5) . 7_565 ?
U2 O12 U1 101.9(4) . . ?
C22 O12 U2 126.4(10) . . ?
C22 O12 U1 131.6(10) . . ?
U2 O1 U2 112.3(6) . 7_565 ?
U1 O1 U2 123.2(3) . . ?
U1 O1 U2 123.2(3) . 7_565 ?
C16 O11 U2 128.0(11) . . ?
C23 O13 U1 139.8(10) . . ?
C15 N11 U2 119.2(10) . . ?
C15 N11 C11 119.6(13) . . ?
C11 N11 U2 121.2(10) . . ?
C22 N14 C23 121.5(13) . . ?
O12 C22 N14 129.6(14) . . ?
O12 C22 C11 113.6(14) . . ?
N14 C22 C11 116.7(13) . . ?
N11 C15 C16 113.3(13) . . ?
N11 C15 C14 121.4(15) . . ?
C14 C15 C16 125.3(14) . . ?
C16 N12 C17 119.5(15) . . ?
N11 C11 C22 116.2(13) . . ?
N11 C11 C12 121.8(14) . . ?
C12 C11 C22 122.0(14) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 C11 118.4(15) . . ?
C13 C12 H12 120.8 . . ?
O13 C23 N14 126.5(14) . . ?
O13 C23 N15 118.2(16) . . ?
N15 C23 N14 115.3(16) . . ?
C23 N15 C26 124(2) . . ?
C23 N15 C24 121.1(19) . . ?
C26 N15 C24 114(2) . . ?
O11 C16 C15 114.4(14) . . ?
N12 C16 O11 128.2(17) . . ?
N12 C16 C15 117.1(15) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 118.9(15) . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 119.9(15) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
N12 C17 S11 119.6(13) . . ?
N13 C17 S11 120.8(16) . . ?
N13 C17 N12 119.5(18) . . ?
C17 N13 C18 122(2) . . ?
C17 N13 C21 121.7(19) . . ?
C21 N13 C18 116(2) . . ?
N15 C26 H26A 108.8 . . ?
N15 C26 H26B 108.8 . . ?
N15 C26 C27 114(2) . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
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 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
N15 C24 H24A 111.0 . . ?
N15 C24 H24B 111.0 . . ?
C25 C24 N15 104(2) . . ?
C25 C24 H24A 111.0 . . ?
C25 C24 H24B 111.0 . . ?
H24A C24 H24B 109.0 . . ?
N13 C18 H18A 108.0 . . ?
N13 C18 H18B 108.0 . . ?
H18A C18 H18B 107.3 . . ?
C19 C18 N13 117(2) . . ?
C19 C18 H18A 108.0 . . ?
C19 C18 H18B 108.0 . . ?
N13 C21 H21A 109.2 . . ?
N13 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C20 C21 N13 112(2) . . ?
C20 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
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 . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
U2 O2 U2 104.7(7) . 7_565 ?
C31 O2 U2 118.3(7) . 7_565 ?
C31 O2 U2 118.3(7) . . ?
O2 C31 H31A 111.1 . . ?
O2 C31 H31B 111.1 . . ?
H31A C31 H31B 109.0 . . ?
C32 C31 O2 103(2) . . ?
C32 C31 H31A 111.1 . . ?
C32 C31 H31B 111.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
H40 N40 H40 127.3 . 7_565 ?
C43 N40 H40 112.5(5) . 7_565 ?
C43 N40 H40 112.5 . . ?
C43 N40 C45 112(3) . . ?
C41 N40 H40 112.5 . . ?
C41 N40 H40 24(2) . 7_565 ?
C41 N40 C43 110(3) . . ?
C41 N40 C45 97(3) . . ?
C45 N40 H40 112.5 . . ?
C45 N40 H40 73.7(19) . 7_565 ?
N40 C43 H43 105.0 . . ?
C44 C43 N40 106(3) 7_565 . ?
C44 C43 N40 106(3) . . ?
C44 C43 H43 105.0 . . ?
C44 C43 H43 105.0 7_565 . ?
C44 C43 C44 127(5) . 7_565 ?
N40 C41 H40 31(2) . 7_565 ?
N40 C41 H41A 111.3 . . ?
N40 C41 H41B 111.3 . . ?
N40 C41 C42 103(3) . . ?
H41A C41 H40 92.8 . 7_565 ?
H41A C41 H41B 109.2 . . ?
H41B C41 H40 95.7 . 7_565 ?
C42 C41 H40 134(5) . 7_565 ?
C42 C41 H41A 111.3 . . ?
C42 C41 H41B 111.3 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N40 C45 H45A 106.9 . . ?
N40 C45 H45B 106.9 . . ?
C46 C45 N40 122(4) . . ?
C46 C45 H45A 106.9 . . ?
C46 C45 H45B 106.9 . . ?
H45A C45 H45B 106.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
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 U2 3.7396(13) 7_565 ?
U2 U1 3.9193(11) . ?
U2 O12 2.510(11) . ?
U2 O1 2.252(8) . ?
U2 O40 1.778(11) . ?
U2 O30 1.805(10) . ?
U2 O11 2.341(11) . ?
U2 N11 2.560(12) . ?
U2 O2 2.361(10) . ?
U1 O12 2.535(10) 7_565 ?
U1 O12 2.535(10) . ?
U1 O1 2.205(15) . ?
U1 O20 1.847(17) . ?
U1 O10 1.781(15) . ?
U1 O13 2.342(10) . ?
U1 O13 2.342(10) 7_565 ?
S11 C17 1.701(19) . ?
O12 C22 1.290(18) . ?
O11 C16 1.297(19) . ?
O13 C23 1.265(18) . ?
N11 C15 1.336(18) . ?
N11 C11 1.34(2) . ?
N14 C22 1.33(2) . ?
N14 C23 1.35(2) . ?
C22 C11 1.51(2) . ?
C15 C16 1.56(2) . ?
C15 C14 1.37(2) . ?
N12 C16 1.27(2) . ?
N12 C17 1.38(2) . ?
C11 C12 1.39(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.38(2) . ?
C23 N15 1.32(2) . ?
N15 C26 1.45(3) . ?
N15 C24 1.58(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.38(3) . ?
C14 H14 0.9500 . ?
C17 N13 1.34(3) . ?
N13 C18 1.48(3) . ?
N13 C21 1.46(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.49(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C24 1.44(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.48(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.42(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
O2 C31 1.48(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.30(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N40 H40 1.0000 7_565 ?
N40 H40 1.0000 . ?
N40 C43 1.59(5) . ?
N40 C41 1.58(6) . ?
N40 C45 1.63(5) . ?
C43 H43 1.0000 . ?
C43 C44 1.46(5) 7_565 ?
C43 C44 1.46(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.65(7) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C45 1.41(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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
_geom_torsion_publ_flag
U2 O12 C22 N14 -178.0(12) . . . . ?
U2 O12 C22 C11 4.9(17) . . . . ?
U2 O11 C16 C15 -8.7(18) . . . . ?
U2 O11 C16 N12 165.2(13) . . . . ?
U2 N11 C15 C16 -3.5(15) . . . . ?
U2 N11 C15 C14 177.9(11) . . . . ?
U2 N11 C11 C22 5.1(16) . . . . ?
U2 N11 C11 C12 -177.4(10) . . . . ?
U2 O2 C31 C32 -115.9(10) 7_565 . . . ?
U2 O2 C31 C32 115.9(10) . . . . ?
U1 O12 C22 N14 4(2) . . . . ?
U1 O12 C22 C11 -173.5(8) . . . . ?
U1 O13 C23 N14 25(3) . . . . ?
U1 O13 C23 N15 -153.0(14) . . . . ?
S11 C17 N13 C18 -4(3) . . . . ?
S11 C17 N13 C21 -176.1(18) . . . . ?
O12 C22 C11 N11 -6.3(18) . . . . ?
O12 C22 C11 C12 176.2(13) . . . . ?
O13 C23 N15 C26 -1(3) . . . . ?
O13 C23 N15 C24 168.2(18) . . . . ?
N11 C15 C16 O11 7.3(18) . . . . ?
N11 C15 C16 N12 -167.3(14) . . . . ?
N11 C15 C14 C13 -1(2) . . . . ?
N11 C11 C12 C13 0(2) . . . . ?
N14 C22 C11 N11 176.2(13) . . . . ?
N14 C22 C11 C12 -1(2) . . . . ?
N14 C23 N15 C26 -179.7(19) . . . . ?
N14 C23 N15 C24 -10(3) . . . . ?
C22 N14 C23 O13 -12(3) . . . . ?
C22 N14 C23 N15 166.2(17) . . . . ?
C22 C11 C12 C13 177.7(14) . . . . ?
C15 N11 C11 C22 -176.1(12) . . . . ?
C15 N11 C11 C12 1(2) . . . . ?
N12 C17 N13 C18 -179(2) . . . . ?
N12 C17 N13 C21 8(3) . . . . ?
C11 N11 C15 C16 177.8(12) . . . . ?
C11 N11 C15 C14 -1(2) . . . . ?
C11 C12 C13 C14 -3(2) . . . . ?
C12 C13 C14 C15 3(3) . . . . ?
C23 N14 C22 O12 -1(3) . . . . ?
C23 N14 C22 C11 175.8(15) . . . . ?
C23 N15 C26 C27 90(3) . . . . ?
C23 N15 C24 C25 92(2) . . . . ?
C16 C15 C14 C13 -179.8(15) . . . . ?
C16 N12 C17 S11 94.4(18) . . . . ?
C16 N12 C17 N13 -90(2) . . . . ?
C14 C15 C16 O11 -174.1(14) . . . . ?
C14 C15 C16 N12 11(2) . . . . ?
C17 N12 C16 O11 6(3) . . . . ?
C17 N12 C16 C15 179.8(14) . . . . ?
C17 N13 C18 C19 -80(3) . . . . ?
C17 N13 C21 C20 -88(3) . . . . ?
C26 N15 C24 C25 -98(2) . . . . ?
C24 N15 C26 C27 -80(3) . . . . ?
C18 N13 C21 C20 99(3) . . . . ?
C21 N13 C18 C19 93(3) . . . . ?
C43 N40 C41 C42 76(4) . . . . ?
C43 N40 C45 C46 -42(5) . . . . ?
C41 N40 C45 C46 -157(5) . . . . ?
C45 N40 C41 C42 -168(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.163 0.250 0.893 290.0 12.3 '1 H2O'
2 -0.163 0.750 0.107 290.0 24.3 '1 H2O'
3 0.337 0.750 0.393 290.0 23.9 '1 H2O'
4 0.663 0.250 0.607 290.0 12.8 '1 H2O'
