#------------------------------------------------------------------------------
#$Date: 2025-04-03 08:32:21 +0300 (Thu, 03 Apr 2025) $
#$Revision: 298703 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/94/7709441.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_7709441
loop_
_publ_author_name
'Lu, Huangjie'
'Zheng, Zhaofa'
'Qiu, Jie'
'Qian, Yuan'
'Wang, Jian-Qiang'
'Lin, Jian'
_publ_section_title
;
 Unveiling the new function of uranyl molecular clusters as fluorometric
 sensors for UV and X-ray dosimetry.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3041
_journal_page_last               3045
_journal_paper_doi               10.1039/d1dt04225d
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C37 N6 O11 U3, 1.5(O)'
_chemical_formula_sum            'C37 N6 O12.5 U3'
_chemical_formula_weight         1443.02
_chemical_melting_point          ?
_chemical_name_common            'Uranyl phen'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_creation_date             2021-11-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-01-24 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                93.371(13)
_cell_angle_beta                 95.937(12)
_cell_angle_gamma                104.737(12)
_cell_formula_units_Z            2
_cell_length_a                   11.781(4)
_cell_length_b                   12.086(5)
_cell_length_c                   18.056(7)
_cell_measurement_reflns_used    8585
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      54.653
_cell_measurement_theta_min      4.939
_cell_volume                     2463.3(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            111311
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.583
_diffrn_reflns_theta_min         2.157
_exptl_absorpt_coefficient_mu    9.892
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SHELTXPREP
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_description       block
_exptl_crystal_F_000             1281
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.913
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         11336
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0542P)²+17.9618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1068
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9611
_reflns_number_total             11336
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt04225d2.cif
_cod_data_source_block           Uphen2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'N/a' was changed to '?' --
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7709440--7709441.cif.

2025-04-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C74 N12 O25 U6'
_cod_original_formula_weight         2886.05
_cod_original_formula_moiety         '2(C37 N6 O11 U3), 3(O)'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        2463.5(16)
_cod_database_code               7709441
_shelxl_version_number           2014-3
_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
;
;
_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, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.28426(2) 0.55006(2) 0.78729(2) 0.02337(7) Uani 1 1 d . . . . .
U2 U 0.27005(2) 0.68345(2) 0.60818(2) 0.02426(7) Uani 1 1 d . . . . .
U3 U -0.02734(2) 0.49480(2) 0.70129(2) 0.02360(7) Uani 1 1 d . . . . .
O1 O 0.1589(4) 0.5955(4) 0.6936(3) 0.0268(10) Uani 1 1 d . . . . .
O2 O 0.0919(4) 0.4677(5) 0.8080(3) 0.0287(11) Uani 1 1 d . . . . .
O3 O 0.2866(5) 0.5499(5) 0.5683(3) 0.0355(12) Uani 1 1 d . . . . .
O4 O 0.3967(4) 0.6777(5) 0.7150(3) 0.0300(11) Uani 1 1 d . . . . .
O5 O 0.2852(5) 0.4266(5) 0.7286(3) 0.0314(11) Uani 1 1 d . . . . .
O6 O -0.0634(5) 0.6047(5) 0.7576(3) 0.0385(13) Uani 1 1 d . . . . .
O7 O -0.0034(5) 0.3781(5) 0.6456(3) 0.0360(12) Uani 1 1 d . . . . .
O8 O 0.2888(5) 0.6671(5) 0.8527(3) 0.0356(12) Uani 1 1 d . . . . .
O9 O 0.2607(5) 0.8204(5) 0.6445(3) 0.0372(13) Uani 1 1 d . . . . .
O10 O 0.0833(5) 0.6463(6) 0.5367(3) 0.0494(17) Uani 1 1 d . . . . .
O11 O -0.0705(5) 0.5905(6) 0.5957(3) 0.0518(17) Uani 1 1 d . . . . .
N1 N 0.4886(5) 0.7603(5) 0.5732(3) 0.0303(13) Uani 1 1 d . . . . .
N2 N 0.5026(5) 0.5542(6) 0.8405(3) 0.0297(13) Uani 1 1 d . . . . .
N3 N 0.3128(6) 0.4154(6) 0.8938(3) 0.0319(14) Uani 1 1 d . . . . .
N4 N -0.1548(5) 0.3274(5) 0.7686(4) 0.0310(14) Uani 1 1 d . . . . .
N5 N 0.2999(6) 0.7934(5) 0.4842(3) 0.0293(13) Uani 1 1 d . . . . .
N6 N -0.2622(5) 0.4317(5) 0.6633(3) 0.0284(13) Uani 1 1 d . . . . .
C1 C 0.5961(7) 0.6239(7) 0.8162(4) 0.0338(17) Uani 1 1 d . . . . .
C2 C 0.4236(7) 0.4027(6) 0.9156(4) 0.0304(16) Uani 1 1 d . . . . .
C3 C -0.5103(7) 0.3900(8) 0.6422(4) 0.0375(18) Uani 1 1 d . . . . .
C4 C 0.2211(8) 0.3470(7) 0.9213(5) 0.0401(19) Uani 1 1 d . . . . .
C5 C 0.5799(7) 0.7400(8) 0.6140(5) 0.0399(19) Uani 1 1 d . . . . .
C6 C -0.3323(6) 0.3611(6) 0.7072(4) 0.0280(15) Uani 1 1 d . . . . .
C7 C 0.5218(7) 0.4750(6) 0.8884(4) 0.0298(16) Uani 1 1 d . . . . .
C8 C -0.4559(6) 0.3390(6) 0.6981(4) 0.0294(16) Uani 1 1 d . . . . .
C9 C -0.2750(7) 0.3047(6) 0.7620(4) 0.0276(15) Uani 1 1 d . . . . .
C10 C 0.7126(7) 0.6175(8) 0.8349(5) 0.0393(19) Uani 1 1 d . . . . .
C11 C -0.4417(7) 0.4598(8) 0.5982(4) 0.0379(18) Uani 1 1 d . . . . .
C12 C 0.6978(8) 0.7740(9) 0.5974(6) 0.048(2) Uani 1 1 d . . . . .
C13 C 0.4112(7) 0.8384(6) 0.4657(4) 0.0276(15) Uani 1 1 d . . . . .
C14 C 0.2081(8) 0.8159(7) 0.4427(4) 0.0363(18) Uani 1 1 d . . . . .
C15 C 0.5101(7) 0.8181(6) 0.5114(4) 0.0298(16) Uani 1 1 d . . . . .
C16 C 0.2316(9) 0.2619(8) 0.9687(5) 0.046(2) Uani 1 1 d . . . . .
C17 C -0.1033(8) 0.2661(7) 0.8128(5) 0.044(2) Uani 1 1 d . . . . .
C18 C 0.4398(8) 0.3193(7) 0.9652(4) 0.0375(18) Uani 1 1 d . . . . .
C19 C -0.3176(7) 0.4785(7) 0.6099(4) 0.0359(18) Uani 1 1 d . . . . .
C20 C 0.3410(9) 0.2482(7) 0.9914(5) 0.047(2) Uani 1 1 d . . . . .
C21 C 0.6366(7) 0.4648(7) 0.9101(4) 0.0344(17) Uani 1 1 d . . . . .
C22 C -0.5229(7) 0.2620(7) 0.7446(5) 0.0392(19) Uani 1 1 d . . . . .
C23 C 0.7195(7) 0.8349(8) 0.5353(5) 0.042(2) Uani 1 1 d . . . . .
C24 C 0.7325(7) 0.5381(9) 0.8825(5) 0.047(2) Uani 1 1 d . . . . .
C25 C -0.0231(7) 0.6236(8) 0.5385(5) 0.0397(19) Uani 1 1 d . . . . .
C26 C 0.6249(7) 0.8591(6) 0.4915(4) 0.0346(18) Uani 1 1 d . . . . .
C27 C 0.5510(8) 0.9493(7) 0.3878(5) 0.040(2) Uani 1 1 d . . . . .
C28 C 0.4306(7) 0.9047(6) 0.4043(4) 0.0312(17) Uani 1 1 d . . . . .
C29 C -0.3435(7) 0.2248(6) 0.8031(4) 0.0336(17) Uani 1 1 d . . . . .
C30 C -0.4712(8) 0.2063(7) 0.7943(5) 0.0398(19) Uani 1 1 d . . . . .
C31 C 0.5610(9) 0.3116(7) 0.9872(5) 0.042(2) Uani 1 1 d . . . . .
C32 C 0.3318(8) 0.9281(6) 0.3624(4) 0.0367(18) Uani 1 1 d . . . . .
C33 C -0.2853(9) 0.1642(8) 0.8510(5) 0.047(2) Uani 1 1 d . . . . .
C34 C 0.6435(8) 0.9263(7) 0.4288(5) 0.043(2) Uani 1 1 d . . . . .
C35 C -0.1638(9) 0.1832(8) 0.8544(5) 0.054(3) Uani 1 1 d . . . . .
C36 C 0.6530(9) 0.3805(8) 0.9616(5) 0.047(2) Uani 1 1 d . . . . .
C37 C 0.2211(8) 0.8837(7) 0.3811(5) 0.0411(19) Uani 1 1 d . . . . .
OW1 O 0.5239(8) 0.8881(7) 0.7893(6) 0.084(3) Uani 1 1 d . . . . .
OW2 O 1.0000 0.5000 1.0000 0.102(4) Uiso 1 2 d S . P . .
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'
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'
H H 0.0000 0.0000 '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 U1 U3 69.565(16) . . ?
O1 U1 U2 35.52(11) . . ?
O1 U1 U3 34.84(11) . . ?
O1 U1 O4 71.30(17) . . ?
O1 U1 N2 147.87(18) . . ?
O1 U1 N3 147.88(19) . . ?
O2 U1 U2 107.14(12) . . ?
O2 U1 U3 37.65(12) . . ?
O2 U1 O1 71.89(17) . . ?
O2 U1 O4 142.68(18) . . ?
O2 U1 N2 139.85(19) . . ?
O2 U1 N3 77.61(19) . . ?
O4 U1 U2 37.26(12) . . ?
O4 U1 U3 106.11(12) . . ?
O4 U1 N2 77.42(19) . . ?
O4 U1 N3 139.71(19) . . ?
O5 U1 U2 83.42(17) . . ?
O5 U1 U3 84.53(17) . . ?
O5 U1 O1 88.3(2) . . ?
O5 U1 O2 91.0(2) . . ?
O5 U1 O4 93.8(2) . . ?
O5 U1 N2 86.6(2) . . ?
O5 U1 N3 82.3(2) . . ?
O8 U1 U2 101.55(18) . . ?
O8 U1 U3 98.83(19) . . ?
O8 U1 O1 96.8(2) . . ?
O8 U1 O2 89.2(2) . . ?
O8 U1 O4 89.2(2) . . ?
O8 U1 O5 174.7(2) . . ?
O8 U1 N2 89.8(2) . . ?
O8 U1 N3 92.6(2) . . ?
N2 U1 U2 112.35(14) . . ?
N2 U1 U3 170.62(14) . . ?
N2 U1 N3 62.3(2) . . ?
N3 U1 U2 165.07(14) . . ?
N3 U1 U3 113.34(14) . . ?
O1 U2 U1 36.41(12) . . ?
O1 U2 O4 72.06(17) . . ?
O1 U2 O10 81.83(18) . . ?
O1 U2 N1 145.20(19) . . ?
O1 U2 N5 153.09(18) . . ?
O3 U2 U1 84.48(18) . . ?
O3 U2 O1 92.3(2) . . ?
O3 U2 O4 91.6(2) . . ?
O3 U2 O10 89.1(3) . . ?
O3 U2 N1 82.2(2) . . ?
O3 U2 N5 95.6(2) . . ?
O4 U2 U1 37.16(12) . . ?
O4 U2 O10 153.89(18) . . ?
O4 U2 N1 73.78(18) . . ?
O4 U2 N5 133.15(18) . . ?
O9 U2 U1 97.94(18) . . ?
O9 U2 O1 91.2(2) . . ?
O9 U2 O3 176.4(2) . . ?
O9 U2 O4 88.7(2) . . ?
O9 U2 O10 92.1(3) . . ?
O9 U2 N1 94.5(2) . . ?
O9 U2 N5 81.6(2) . . ?
O10 U2 U1 117.14(13) . . ?
O10 U2 N1 132.06(19) . . ?
O10 U2 N5 72.64(19) . . ?
N1 U2 U1 108.80(14) . . ?
N1 U2 N5 61.60(19) . . ?
N5 U2 U1 170.20(14) . . ?
O1 U3 U1 36.06(12) . . ?
O1 U3 O2 72.30(17) . . ?
O1 U3 O11 83.09(19) . . ?
O1 U3 N4 143.12(18) . . ?
O1 U3 N6 155.25(18) . . ?
O2 U3 U1 36.84(11) . . ?
O2 U3 O11 154.2(2) . . ?
O2 U3 N4 72.48(18) . . ?
O2 U3 N6 131.66(17) . . ?
O6 U3 U1 96.41(19) . . ?
O6 U3 O1 95.2(2) . . ?
O6 U3 O2 87.0(2) . . ?
O6 U3 O11 87.8(3) . . ?
O6 U3 N4 93.5(2) . . ?
O6 U3 N6 81.9(2) . . ?
O7 U3 U1 87.33(18) . . ?
O7 U3 O1 89.5(2) . . ?
O7 U3 O2 94.4(2) . . ?
O7 U3 O6 175.3(2) . . ?
O7 U3 O11 92.9(3) . . ?
O7 U3 N4 82.6(2) . . ?
O7 U3 N6 93.9(2) . . ?
O11 U3 U1 119.14(15) . . ?
O11 U3 N4 133.1(2) . . ?
O11 U3 N6 72.28(19) . . ?
N4 U3 U1 107.33(14) . . ?
N4 U3 N6 61.57(19) . . ?
N6 U3 U1 168.47(13) . . ?
U2 O1 U1 108.07(19) . . ?
U3 O1 U1 109.10(19) . . ?
U3 O1 U2 139.6(2) . . ?
U1 O2 U3 105.51(18) . . ?
U1 O4 U2 105.59(19) . . ?
C25 O10 U2 145.4(6) . . ?
C25 O11 U3 137.6(6) . . ?
C5 N1 U2 120.9(5) . . ?
C5 N1 C15 117.6(7) . . ?
C15 N1 U2 121.4(5) . . ?
C1 N2 U1 121.6(5) . . ?
C1 N2 C7 118.5(6) . . ?
C7 N2 U1 119.6(5) . . ?
C2 N3 U1 119.4(5) . . ?
C4 N3 U1 122.4(5) . . ?
C4 N3 C2 117.7(7) . . ?
C9 N4 U3 121.3(5) . . ?
C17 N4 U3 120.8(5) . . ?
C17 N4 C9 117.8(7) . . ?
C13 N5 U2 120.3(5) . . ?
C14 N5 U2 121.2(5) . . ?
C14 N5 C13 118.1(6) . . ?
C6 N6 U3 119.2(5) . . ?
C19 N6 U3 123.2(5) . . ?
C19 N6 C6 116.9(6) . . ?
N2 C1 C10 123.3(8) . . ?
N3 C2 C7 118.7(7) . . ?
N3 C2 C18 120.8(8) . . ?
C7 C2 C18 120.5(7) . . ?
C11 C3 C8 119.0(7) . . ?
N3 C4 C16 123.9(8) . . ?
N1 C5 C12 124.3(8) . . ?
N6 C6 C8 122.6(7) . . ?
N6 C6 C9 117.7(6) . . ?
C8 C6 C9 119.7(7) . . ?
N2 C7 C2 118.8(7) . . ?
N2 C7 C21 121.1(7) . . ?
C21 C7 C2 120.1(7) . . ?
C3 C8 C6 118.9(7) . . ?
C3 C8 C22 121.9(7) . . ?
C6 C8 C22 119.2(7) . . ?
N4 C9 C6 117.9(6) . . ?
N4 C9 C29 122.4(7) . . ?
C29 C9 C6 119.6(7) . . ?
C24 C10 C1 118.5(8) . . ?
C3 C11 C19 119.5(8) . . ?
C23 C12 C5 117.9(9) . . ?
N5 C13 C15 118.4(6) . . ?
N5 C13 C28 121.8(7) . . ?
C28 C13 C15 119.8(7) . . ?
N5 C14 C37 123.2(8) . . ?
N1 C15 C13 118.2(6) . . ?
N1 C15 C26 122.5(7) . . ?
C26 C15 C13 119.3(7) . . ?
C20 C16 C4 119.4(8) . . ?
N4 C17 C35 123.9(9) . . ?
C2 C18 C31 118.0(8) . . ?
C20 C18 C2 119.5(8) . . ?
C20 C18 C31 122.5(7) . . ?
N6 C19 C11 123.2(7) . . ?
C16 C20 C18 118.7(8) . . ?
C7 C21 C36 119.3(8) . . ?
C24 C21 C7 118.9(8) . . ?
C24 C21 C36 121.8(8) . . ?
C30 C22 C8 121.8(8) . . ?
C12 C23 C26 119.3(7) . . ?
C10 C24 C21 119.6(8) . . ?
O10 C25 O11 122.8(8) . . ?
C15 C26 C34 120.2(8) . . ?
C23 C26 C15 118.4(7) . . ?
C23 C26 C34 121.4(7) . . ?
C34 C27 C28 121.4(7) . . ?
C13 C28 C27 118.8(8) . . ?
C13 C28 C32 118.5(7) . . ?
C32 C28 C27 122.6(7) . . ?
C9 C29 C30 119.5(8) . . ?
C9 C29 C33 117.9(8) . . ?
C33 C29 C30 122.5(7) . . ?
C22 C30 C29 120.0(7) . . ?
C36 C31 C18 121.2(8) . . ?
C37 C32 C28 119.6(7) . . ?
C35 C33 C29 119.3(8) . . ?
C27 C34 C26 120.3(7) . . ?
C17 C35 C33 118.5(9) . . ?
C31 C36 C21 121.0(8) . . ?
C32 C37 C14 118.7(8) . . ?
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
U1 U2 3.7047(12) . ?
U1 U3 3.7129(13) . ?
U1 O1 2.313(5) . ?
U1 O2 2.310(5) . ?
U1 O4 2.323(5) . ?
U1 O5 1.782(5) . ?
U1 O8 1.775(5) . ?
U1 N2 2.638(6) . ?
U1 N3 2.641(6) . ?
U2 O1 2.264(5) . ?
U2 O3 1.792(5) . ?
U2 O4 2.328(5) . ?
U2 O9 1.778(6) . ?
U2 O10 2.356(6) . ?
U2 N1 2.660(6) . ?
U2 N5 2.679(6) . ?
U3 O1 2.245(5) . ?
U3 O2 2.354(5) . ?
U3 O6 1.787(5) . ?
U3 O7 1.782(5) . ?
U3 O11 2.365(6) . ?
U3 N4 2.635(6) . ?
U3 N6 2.680(6) . ?
O10 C25 1.218(9) . ?
O11 C25 1.261(10) . ?
N1 C5 1.323(11) . ?
N1 C15 1.363(10) . ?
N2 C1 1.338(10) . ?
N2 C7 1.371(10) . ?
N3 C2 1.373(10) . ?
N3 C4 1.343(11) . ?
N4 C9 1.364(10) . ?
N4 C17 1.324(10) . ?
N5 C13 1.369(9) . ?
N5 C14 1.346(10) . ?
N6 C6 1.376(9) . ?
N6 C19 1.340(10) . ?
C1 C10 1.402(11) . ?
C2 C7 1.413(11) . ?
C2 C18 1.422(10) . ?
C3 C8 1.397(12) . ?
C3 C11 1.364(12) . ?
C4 C16 1.396(12) . ?
C5 C12 1.414(11) . ?
C6 C8 1.401(10) . ?
C6 C9 1.441(11) . ?
C7 C21 1.408(11) . ?
C8 C22 1.432(11) . ?
C9 C29 1.395(10) . ?
C10 C24 1.374(13) . ?
C11 C19 1.412(11) . ?
C12 C23 1.386(13) . ?
C13 C15 1.439(11) . ?
C13 C28 1.409(10) . ?
C14 C37 1.419(11) . ?
C15 C26 1.409(10) . ?
C16 C20 1.365(14) . ?
C17 C35 1.383(12) . ?
C18 C20 1.403(13) . ?
C18 C31 1.469(12) . ?
C21 C24 1.403(13) . ?
C21 C36 1.454(12) . ?
C22 C30 1.340(13) . ?
C23 C26 1.402(12) . ?
C26 C34 1.434(12) . ?
C27 C28 1.451(12) . ?
C27 C34 1.352(14) . ?
C28 C32 1.421(12) . ?
C29 C30 1.454(12) . ?
C29 C33 1.401(13) . ?
C31 C36 1.331(14) . ?
C32 C37 1.362(12) . ?
C33 C35 1.384(14) . ?
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
U1 N2 C1 C10 -170.7(6) . . . . ?
U1 N2 C7 C2 -8.2(8) . . . . ?
U1 N2 C7 C21 171.5(5) . . . . ?
U1 N3 C2 C7 9.2(9) . . . . ?
U1 N3 C2 C18 -171.3(5) . . . . ?
U1 N3 C4 C16 169.4(7) . . . . ?
U2 O10 C25 O11 -13.7(18) . . . . ?
U2 N1 C5 C12 177.4(7) . . . . ?
U2 N1 C15 C13 0.9(9) . . . . ?
U2 N1 C15 C26 -179.6(5) . . . . ?
U2 N5 C13 C15 4.3(8) . . . . ?
U2 N5 C13 C28 -174.7(5) . . . . ?
U2 N5 C14 C37 173.5(6) . . . . ?
U3 O11 C25 O10 -26.2(16) . . . . ?
U3 N4 C9 C6 10.5(8) . . . . ?
U3 N4 C9 C29 -173.1(5) . . . . ?
U3 N4 C17 C35 174.8(8) . . . . ?
U3 N6 C6 C8 169.7(5) . . . . ?
U3 N6 C6 C9 -13.1(8) . . . . ?
U3 N6 C19 C11 -169.1(6) . . . . ?
N1 C5 C12 C23 1.6(14) . . . . ?
N1 C15 C26 C23 2.8(11) . . . . ?
N1 C15 C26 C34 -175.7(7) . . . . ?
N2 C1 C10 C24 -2.1(13) . . . . ?
N2 C7 C21 C24 0.6(11) . . . . ?
N2 C7 C21 C36 179.3(7) . . . . ?
N3 C2 C7 N2 -0.7(10) . . . . ?
N3 C2 C7 C21 179.6(7) . . . . ?
N3 C2 C18 C20 0.7(11) . . . . ?
N3 C2 C18 C31 -179.1(7) . . . . ?
N3 C4 C16 C20 2.4(14) . . . . ?
N4 C9 C29 C30 178.9(7) . . . . ?
N4 C9 C29 C33 -2.0(11) . . . . ?
N4 C17 C35 C33 -1.2(15) . . . . ?
N5 C13 C15 N1 -3.4(10) . . . . ?
N5 C13 C15 C26 177.1(6) . . . . ?
N5 C13 C28 C27 -179.8(6) . . . . ?
N5 C13 C28 C32 2.1(10) . . . . ?
N5 C14 C37 C32 0.2(12) . . . . ?
N6 C6 C8 C3 0.4(11) . . . . ?
N6 C6 C8 C22 178.3(7) . . . . ?
N6 C6 C9 N4 2.0(10) . . . . ?
N6 C6 C9 C29 -174.5(6) . . . . ?
C1 N2 C7 C2 178.6(7) . . . . ?
C1 N2 C7 C21 -1.6(10) . . . . ?
C1 C10 C24 C21 1.0(12) . . . . ?
C2 N3 C4 C16 -2.1(12) . . . . ?
C2 C7 C21 C24 -179.6(7) . . . . ?
C2 C7 C21 C36 -1.0(11) . . . . ?
C2 C18 C20 C16 -0.4(13) . . . . ?
C2 C18 C31 C36 0.0(12) . . . . ?
C3 C8 C22 C30 174.8(8) . . . . ?
C3 C11 C19 N6 -0.8(13) . . . . ?
C4 N3 C2 C7 -179.0(7) . . . . ?
C4 N3 C2 C18 0.6(11) . . . . ?
C4 C16 C20 C18 -1.1(14) . . . . ?
C5 N1 C15 C13 178.6(7) . . . . ?
C5 N1 C15 C26 -2.0(11) . . . . ?
C5 C12 C23 C26 -0.7(13) . . . . ?
C6 N6 C19 C11 1.0(11) . . . . ?
C6 C8 C22 C30 -3.1(11) . . . . ?
C6 C9 C29 C30 -4.8(10) . . . . ?
C6 C9 C29 C33 174.4(7) . . . . ?
C7 N2 C1 C10 2.4(12) . . . . ?
C7 C2 C18 C20 -179.8(7) . . . . ?
C7 C2 C18 C31 0.4(11) . . . . ?
C7 C21 C24 C10 -0.3(12) . . . . ?
C7 C21 C36 C31 1.4(12) . . . . ?
C8 C3 C11 C19 0.3(12) . . . . ?
C8 C6 C9 N4 179.3(6) . . . . ?
C8 C6 C9 C29 2.8(10) . . . . ?
C8 C22 C30 C29 1.1(12) . . . . ?
C9 N4 C17 C35 -2.2(13) . . . . ?
C9 C6 C8 C3 -176.8(7) . . . . ?
C9 C6 C8 C22 1.1(10) . . . . ?
C9 C29 C30 C22 2.9(11) . . . . ?
C9 C29 C33 C35 -1.6(12) . . . . ?
C11 C3 C8 C6 -0.1(11) . . . . ?
C11 C3 C8 C22 -178.0(7) . . . . ?
C12 C23 C26 C15 -1.4(12) . . . . ?
C12 C23 C26 C34 177.1(8) . . . . ?
C13 N5 C14 C37 0.0(11) . . . . ?
C13 C15 C26 C23 -177.8(7) . . . . ?
C13 C15 C26 C34 3.7(11) . . . . ?
C13 C28 C32 C37 -1.8(11) . . . . ?
C14 N5 C13 C15 177.8(7) . . . . ?
C14 N5 C13 C28 -1.2(10) . . . . ?
C15 N1 C5 C12 -0.2(13) . . . . ?
C15 C13 C28 C27 1.2(10) . . . . ?
C15 C13 C28 C32 -176.9(6) . . . . ?
C15 C26 C34 C27 -1.0(12) . . . . ?
C17 N4 C9 C6 -172.6(7) . . . . ?
C17 N4 C9 C29 3.8(11) . . . . ?
C18 C2 C7 N2 179.8(7) . . . . ?
C18 C2 C7 C21 0.1(11) . . . . ?
C18 C31 C36 C21 -0.9(13) . . . . ?
C19 N6 C6 C8 -0.8(10) . . . . ?
C19 N6 C6 C9 176.5(7) . . . . ?
C20 C18 C31 C36 -179.7(8) . . . . ?
C23 C26 C34 C27 -179.4(8) . . . . ?
C24 C21 C36 C31 -180.0(8) . . . . ?
C27 C28 C32 C37 -179.9(7) . . . . ?
C28 C13 C15 N1 175.6(6) . . . . ?
C28 C13 C15 C26 -3.8(10) . . . . ?
C28 C27 C34 C26 -1.7(12) . . . . ?
C28 C32 C37 C14 0.7(12) . . . . ?
C29 C33 C35 C17 3.1(14) . . . . ?
C30 C29 C33 C35 177.6(8) . . . . ?
C31 C18 C20 C16 179.3(8) . . . . ?
C33 C29 C30 C22 -176.2(8) . . . . ?
C34 C27 C28 C13 1.6(11) . . . . ?
C34 C27 C28 C32 179.6(7) . . . . ?
C36 C21 C24 C10 -178.9(8) . . . . ?
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 0.070 0.000 -0.646 764.3 377.3 ?
