#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:18:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179240 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/60/4316086.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_4316086
loop_
_publ_author_name
'Géza Szigethy'
'Kenneth N. Raymond'
_publ_section_title
;
 Influence of Linker Geometry on Uranyl Complexation by Rigidly Linked
 Bis(3-hydroxy-N-methyl-pyridin-2-one)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6755
_journal_page_last               6765
_journal_paper_doi               10.1021/ic1007878
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C25 H27 N5 O9 U'
_chemical_formula_sum            'C25 H27 N5 O9 U'
_chemical_formula_weight         779.55
_chemical_melting_point          ?
_chemical_name_common            'm-xylene-bis-Me-3,2-HOPO, uranyl complex'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.684(2)
_cell_angle_beta                 94.916(2)
_cell_angle_gamma                104.023(2)
_cell_formula_units_Z            2
_cell_length_a                   10.7826(16)
_cell_length_b                   11.6388(17)
_cell_length_c                   11.6533(17)
_cell_measurement_reflns_used    3432
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.178
_cell_measurement_theta_min      2.334
_cell_volume                     1313.4(3)
_computing_cell_refinement       'Saint v.7.07'
_computing_data_collection       'Bruker SMART v.6.531'
_computing_data_reduction        'Saint v.7.07'
_computing_molecular_graphics    'ORTEP-3 v.1.08, POV-Ray v3.6.1c.icl8.win32'
_computing_publication_material  'ORTEP-3 v.1.08, POV-Ray v3.6.1c.icl8.win32'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-I'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8514
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.243
_exptl_absorpt_correction_T_max  0.8348
_exptl_absorpt_correction_T_min  0.5467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.381
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5216
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0437P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                4550
_reflns_number_total             5216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1007878_si_002_6.cif
_cod_data_source_block           mxyhp
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/adriana/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4316086
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.839506(16) 0.451267(16) 0.317668(16) 0.02320(7) Uani 1 1 d . . .
O5 O 1.0355(3) 0.6087(3) 0.3452(3) 0.0268(7) Uani 1 1 d . . .
C6 C 0.6157(4) 0.3920(5) 0.4740(5) 0.0261(10) Uani 1 1 d . . .
O4 O 0.7929(3) 0.5666(3) 0.5096(3) 0.0264(7) Uani 1 1 d . . .
O6 O 0.9580(3) 0.3993(3) 0.1482(3) 0.0306(8) Uani 1 1 d . . .
O3 O 0.6426(3) 0.3413(3) 0.3678(3) 0.0294(8) Uani 1 1 d . . .
O7 O 0.7228(3) 0.2528(3) 0.1491(3) 0.0333(8) Uani 1 1 d . . .
N1 N 0.5121(4) 0.3320(4) 0.5107(4) 0.0280(9) Uani 1 1 d . . .
O8 O 0.7010(4) 0.7468(4) 0.8617(4) 0.0481(11) Uani 1 1 d . . .
N4 N 1.1317(4) 0.4574(4) 0.0608(4) 0.0263(9) Uani 1 1 d . . .
O9 O 1.3847(4) 0.8855(4) 0.3656(4) 0.0499(11) Uani 1 1 d . . .
C20 C 1.0639(5) 0.4807(4) 0.1539(4) 0.0244(10) Uani 1 1 d . . .
N3 N 1.2413(4) 0.8225(4) 0.4778(4) 0.0318(10) Uani 1 1 d . . .
H3 H 1.1754 0.7634 0.4776 0.038 Uiso 1 1 calc R . .
N2 N 0.8524(4) 0.7579(4) 0.7415(4) 0.0396(11) Uani 1 1 d . . .
H2 H 0.8758 0.7217 0.6728 0.048 Uiso 1 1 calc R . .
C17 C 1.2266(4) 0.6844(5) 0.2670(4) 0.0255(10) Uani 1 1 d . . .
C7 C 0.7413(5) 0.6989(5) 0.7661(5) 0.0314(11) Uani 1 1 d . . .
C14 C 1.1195(5) 0.9259(5) 0.7186(5) 0.0360(12) Uani 1 1 d . . .
H14 H 1.1488 0.8659 0.7403 0.043 Uiso 1 1 calc R . .
C16 C 1.2902(5) 0.8074(5) 0.3742(5) 0.0293(11) Uani 1 1 d . . .
C5 C 0.6974(4) 0.5171(4) 0.5571(4) 0.0239(10) Uani 1 1 d . . .
C2 C 0.4825(5) 0.3878(5) 0.6254(5) 0.0322(11) Uani 1 1 d . . .
H2A H 0.4106 0.3449 0.6488 0.039 Uiso 1 1 calc R . .
C13 C 1.1868(5) 0.9830(5) 0.6460(5) 0.0327(11) Uani 1 1 d . . .
C19 C 1.2471(5) 0.5451(5) 0.0667(5) 0.0346(12) Uani 1 1 d . . .
H19 H 1.2934 0.5282 0.0023 0.042 Uiso 1 1 calc R . .
C9 C 1.0104(6) 0.9552(5) 0.7593(5) 0.0397(13) Uani 1 1 d . . .
C1 C 0.4311(5) 0.2047(5) 0.4277(5) 0.0350(12) Uani 1 1 d . . .
H1A H 0.4433 0.1917 0.3441 0.052 Uiso 1 1 calc R . .
H1B H 0.3413 0.1980 0.4325 0.052 Uiso 1 1 calc R . .
H1C H 0.4557 0.1413 0.4522 0.052 Uiso 1 1 calc R . .
C22 C 1.0860(5) 0.3362(5) -0.0447(5) 0.0344(12) Uani 1 1 d . . .
H22A H 1.1152 0.2725 -0.0245 0.052 Uiso 1 1 calc R . .
H22B H 1.1200 0.3462 -0.1153 0.052 Uiso 1 1 calc R . .
H22C H 0.9927 0.3102 -0.0635 0.052 Uiso 1 1 calc R . .
C3 C 0.5556(5) 0.5022(5) 0.7030(5) 0.0297(11) Uani 1 1 d . . .
H3A H 0.5333 0.5379 0.7797 0.036 Uiso 1 1 calc R . .
C18 C 1.2919(5) 0.6542(5) 0.1654(5) 0.0346(12) Uani 1 1 d . . .
H18 H 1.3690 0.7125 0.1673 0.042 Uiso 1 1 calc R . .
C10 C 0.9703(6) 1.0482(6) 0.7292(6) 0.0474(15) Uani 1 1 d . . .
H10 H 0.8962 1.0685 0.7545 0.057 Uiso 1 1 calc R . .
C21 C 1.1112(4) 0.5980(4) 0.2613(4) 0.0243(10) Uani 1 1 d . . .
C4 C 0.6665(5) 0.5712(5) 0.6720(4) 0.0275(11) Uani 1 1 d . . .
C12 C 1.1482(6) 1.0766(5) 0.6195(5) 0.0427(14) Uani 1 1 d . . .
H12 H 1.1940 1.1175 0.5733 0.051 Uiso 1 1 calc R . .
C15 C 1.2946(5) 0.9352(5) 0.5921(5) 0.0417(14) Uani 1 1 d . . .
H15A H 1.3538 1.0017 0.5743 0.050 Uiso 1 1 calc R . .
H15B H 1.3432 0.9135 0.6518 0.050 Uiso 1 1 calc R . .
C8 C 0.9357(6) 0.8818(6) 0.8274(6) 0.0547(18) Uani 1 1 d . . .
H8A H 0.9959 0.8695 0.8858 0.066 Uiso 1 1 calc R . .
H8B H 0.8827 0.9301 0.8739 0.066 Uiso 1 1 calc R . .
C11 C 1.0389(6) 1.1107(6) 0.6623(6) 0.0492(16) Uani 1 1 d . . .
H11 H 1.0132 1.1750 0.6455 0.059 Uiso 1 1 calc R . .
N5 N 0.5732(5) 0.1372(5) -0.0253(5) 0.0511(13) Uani 1 1 d . . .
C23 C 0.6120(6) 0.2221(6) 0.0900(5) 0.0474(15) Uani 1 1 d . . .
H23 H 0.5522 0.2604 0.1280 0.057 Uiso 1 1 calc R . .
C24 C 0.6670(8) 0.0734(7) -0.0887(6) 0.064(2) Uani 1 1 d . . .
H24A H 0.7527 0.1142 -0.0395 0.095 Uiso 1 1 calc R . .
H24B H 0.6669 0.0800 -0.1687 0.095 Uiso 1 1 calc R . .
H24C H 0.6414 -0.0149 -0.0987 0.095 Uiso 1 1 calc R . .
C25 C 0.4408(7) 0.1084(8) -0.0943(7) 0.074(2) Uani 1 1 d . . .
H25A H 0.3975 0.1663 -0.0472 0.111 Uiso 1 1 calc R . .
H25B H 0.3926 0.0225 -0.1079 0.111 Uiso 1 1 calc R . .
H25C H 0.4464 0.1176 -0.1727 0.111 Uiso 1 1 calc R . .
O2 O 0.9208(3) 0.3680(3) 0.3861(3) 0.0289(7) Uani 1 1 d . . .
O1 O 0.7553(3) 0.5297(3) 0.2446(3) 0.0296(7) Uani 1 1 d . . .
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
_geom_angle_publ_flag
O2 U1 O1 178.00(15) . . ?
O2 U1 O5 91.61(13) . . ?
O1 U1 O5 89.68(14) . . ?
O2 U1 O4 91.72(14) . . ?
O1 U1 O4 89.74(13) . . ?
O5 U1 O4 92.75(11) . . ?
O2 U1 O7 90.30(14) . . ?
O1 U1 O7 87.71(14) . . ?
O5 U1 O7 133.47(11) . . ?
O4 U1 O7 133.66(11) . . ?
O2 U1 O3 86.62(14) . . ?
O1 U1 O3 92.74(14) . . ?
O5 U1 O3 158.61(11) . . ?
O4 U1 O3 66.03(11) . . ?
O7 U1 O3 67.89(11) . . ?
O2 U1 O6 88.17(14) . . ?
O1 U1 O6 90.95(14) . . ?
O5 U1 O6 66.19(11) . . ?
O4 U1 O6 158.92(11) . . ?
O7 U1 O6 67.42(11) . . ?
O3 U1 O6 134.94(11) . . ?
C21 O5 U1 122.2(3) . . ?
O3 C6 N1 121.1(4) . . ?
O3 C6 C5 119.5(4) . . ?
N1 C6 C5 119.4(4) . . ?
C5 O4 U1 122.3(3) . . ?
C20 O6 U1 118.1(3) . . ?
C6 O3 U1 118.1(3) . . ?
C23 O7 U1 128.4(4) . . ?
C6 N1 C2 121.0(4) . . ?
C6 N1 C1 119.4(4) . . ?
C2 N1 C1 119.6(4) . . ?
C20 N4 C19 120.6(4) . . ?
C20 N4 C22 119.7(4) . . ?
C19 N4 C22 119.7(4) . . ?
O6 C20 N4 120.3(4) . . ?
O6 C20 C21 119.5(4) . . ?
N4 C20 C21 120.2(4) . . ?
C16 N3 C15 123.1(4) . . ?
C16 N3 H3 118.5 . . ?
C15 N3 H3 118.5 . . ?
C7 N2 C8 122.1(5) . . ?
C7 N2 H2 118.9 . . ?
C8 N2 H2 118.9 . . ?
C21 C17 C18 117.8(4) . . ?
C21 C17 C16 124.9(4) . . ?
C18 C17 C16 117.2(4) . . ?
O8 C7 N2 122.1(5) . . ?
O8 C7 C4 120.9(5) . . ?
N2 C7 C4 117.0(4) . . ?
C9 C14 C13 122.2(5) . . ?
C9 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
O9 C16 N3 123.4(5) . . ?
O9 C16 C17 120.5(5) . . ?
N3 C16 C17 116.1(4) . . ?
O4 C5 C4 127.7(4) . . ?
O4 C5 C6 113.6(4) . . ?
C4 C5 C6 118.7(4) . . ?
C3 C2 N1 120.8(5) . . ?
C3 C2 H2A 119.6 . . ?
N1 C2 H2A 119.6 . . ?
C12 C13 C14 119.1(5) . . ?
C12 C13 C15 121.6(5) . . ?
C14 C13 C15 119.3(5) . . ?
C18 C19 N4 119.9(5) . . ?
C18 C19 H19 120.0 . . ?
N4 C19 H19 120.0 . . ?
C14 C9 C10 118.1(6) . . ?
C14 C9 C8 119.4(6) . . ?
C10 C9 C8 122.4(6) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C3 C4 121.8(5) . . ?
C2 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
C19 C18 C17 122.6(5) . . ?
C19 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C11 C10 C9 120.9(6) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
O5 C21 C17 127.2(4) . . ?
O5 C21 C20 113.9(4) . . ?
C17 C21 C20 118.9(4) . . ?
C5 C4 C3 118.3(5) . . ?
C5 C4 C7 124.4(4) . . ?
C3 C4 C7 117.3(4) . . ?
C13 C12 C11 120.0(6) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
N3 C15 C13 110.3(4) . . ?
N3 C15 H15A 109.6 . . ?
C13 C15 H15A 109.6 . . ?
N3 C15 H15B 109.6 . . ?
C13 C15 H15B 109.6 . . ?
H15A C15 H15B 108.1 . . ?
N2 C8 C9 111.0(5) . . ?
N2 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
N2 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C11 C12 119.7(6) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C23 N5 C25 121.3(6) . . ?
C23 N5 C24 119.5(6) . . ?
C25 N5 C24 119.2(6) . . ?
O7 C23 N5 123.5(6) . . ?
O7 C23 H23 118.3 . . ?
N5 C23 H23 118.3 . . ?
N5 C24 H24A 109.5 . . ?
N5 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N5 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 H25A 109.5 . . ?
N5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
U1 O2 1.777(3) . ?
U1 O1 1.782(3) . ?
U1 O5 2.353(3) . ?
U1 O4 2.357(3) . ?
U1 O7 2.426(3) . ?
U1 O3 2.427(3) . ?
U1 O6 2.429(3) . ?
O5 C21 1.319(6) . ?
C6 O3 1.271(6) . ?
C6 N1 1.350(6) . ?
C6 C5 1.455(6) . ?
O4 C5 1.313(6) . ?
O6 C20 1.275(6) . ?
O7 C23 1.232(7) . ?
N1 C2 1.378(7) . ?
N1 C1 1.469(6) . ?
O8 C7 1.233(6) . ?
N4 C20 1.349(6) . ?
N4 C19 1.384(6) . ?
N4 C22 1.461(6) . ?
O9 C16 1.226(6) . ?
C20 C21 1.447(6) . ?
N3 C16 1.334(6) . ?
N3 C15 1.467(6) . ?
N3 H3 0.8600 . ?
N2 C7 1.335(7) . ?
N2 C8 1.461(7) . ?
N2 H2 0.8600 . ?
C17 C21 1.378(6) . ?
C17 C18 1.415(7) . ?
C17 C16 1.501(7) . ?
C7 C4 1.494(7) . ?
C14 C9 1.380(8) . ?
C14 C13 1.391(8) . ?
C14 H14 0.9300 . ?
C5 C4 1.383(7) . ?
C2 C3 1.331(7) . ?
C2 H2A 0.9300 . ?
C13 C12 1.371(8) . ?
C13 C15 1.503(8) . ?
C19 C18 1.339(7) . ?
C19 H19 0.9300 . ?
C9 C10 1.392(8) . ?
C9 C8 1.497(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C3 C4 1.417(6) . ?
C3 H3A 0.9300 . ?
C18 H18 0.9300 . ?
C10 C11 1.380(9) . ?
C10 H10 0.9300 . ?
C12 C11 1.410(9) . ?
C12 H12 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C11 H11 0.9300 . ?
N5 C23 1.329(7) . ?
N5 C25 1.479(9) . ?
N5 C24 1.497(9) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
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
O2 U1 O5 C21 88.8(3) . . . . ?
O1 U1 O5 C21 -89.7(3) . . . . ?
O4 U1 O5 C21 -179.4(3) . . . . ?
O7 U1 O5 C21 -3.2(4) . . . . ?
O3 U1 O5 C21 173.6(3) . . . . ?
O6 U1 O5 C21 1.5(3) . . . . ?
O2 U1 O4 C5 -78.9(3) . . . . ?
O1 U1 O4 C5 99.8(3) . . . . ?
O5 U1 O4 C5 -170.6(3) . . . . ?
O7 U1 O4 C5 13.2(4) . . . . ?
O3 U1 O4 C5 6.7(3) . . . . ?
O6 U1 O4 C5 -168.2(3) . . . . ?
O2 U1 O6 C20 -94.2(3) . . . . ?
O1 U1 O6 C20 87.6(3) . . . . ?
O5 U1 O6 C20 -1.7(3) . . . . ?
O4 U1 O6 C20 -4.2(5) . . . . ?
O7 U1 O6 C20 174.7(4) . . . . ?
O3 U1 O6 C20 -177.6(3) . . . . ?
N1 C6 O3 U1 -175.8(3) . . . . ?
C5 C6 O3 U1 4.7(6) . . . . ?
O2 U1 O3 C6 87.7(3) . . . . ?
O1 U1 O3 C6 -94.2(3) . . . . ?
O5 U1 O3 C6 2.0(5) . . . . ?
O4 U1 O3 C6 -5.7(3) . . . . ?
O7 U1 O3 C6 179.4(4) . . . . ?
O6 U1 O3 C6 171.8(3) . . . . ?
O2 U1 O7 C23 147.4(5) . . . . ?
O1 U1 O7 C23 -32.7(5) . . . . ?
O5 U1 O7 C23 -120.1(4) . . . . ?
O4 U1 O7 C23 54.7(5) . . . . ?
O3 U1 O7 C23 61.2(4) . . . . ?
O6 U1 O7 C23 -124.7(5) . . . . ?
O3 C6 N1 C2 -179.3(4) . . . . ?
C5 C6 N1 C2 0.2(7) . . . . ?
O3 C6 N1 C1 1.6(7) . . . . ?
C5 C6 N1 C1 -178.9(4) . . . . ?
U1 O6 C20 N4 -178.6(3) . . . . ?
U1 O6 C20 C21 1.8(5) . . . . ?
C19 N4 C20 O6 -179.7(4) . . . . ?
C22 N4 C20 O6 -2.3(7) . . . . ?
C19 N4 C20 C21 0.0(7) . . . . ?
C22 N4 C20 C21 177.3(4) . . . . ?
C8 N2 C7 O8 1.5(9) . . . . ?
C8 N2 C7 C4 -178.6(5) . . . . ?
C15 N3 C16 O9 0.9(8) . . . . ?
C15 N3 C16 C17 178.0(5) . . . . ?
C21 C17 C16 O9 -171.4(5) . . . . ?
C18 C17 C16 O9 9.8(7) . . . . ?
C21 C17 C16 N3 11.3(7) . . . . ?
C18 C17 C16 N3 -167.4(5) . . . . ?
U1 O4 C5 C4 174.8(4) . . . . ?
U1 O4 C5 C6 -6.8(5) . . . . ?
O3 C6 C5 O4 1.1(6) . . . . ?
N1 C6 C5 O4 -178.4(4) . . . . ?
O3 C6 C5 C4 179.7(4) . . . . ?
N1 C6 C5 C4 0.2(7) . . . . ?
C6 N1 C2 C3 -0.1(7) . . . . ?
C1 N1 C2 C3 179.0(5) . . . . ?
C9 C14 C13 C12 3.6(8) . . . . ?
C9 C14 C13 C15 -172.6(5) . . . . ?
C20 N4 C19 C18 -0.2(8) . . . . ?
C22 N4 C19 C18 -177.5(5) . . . . ?
C13 C14 C9 C10 -2.0(8) . . . . ?
C13 C14 C9 C8 174.5(5) . . . . ?
N1 C2 C3 C4 -0.3(8) . . . . ?
N4 C19 C18 C17 0.8(8) . . . . ?
C21 C17 C18 C19 -1.3(8) . . . . ?
C16 C17 C18 C19 177.5(5) . . . . ?
C14 C9 C10 C11 -1.1(8) . . . . ?
C8 C9 C10 C11 -177.5(5) . . . . ?
U1 O5 C21 C17 179.2(4) . . . . ?
U1 O5 C21 C20 -1.2(5) . . . . ?
C18 C17 C21 O5 -179.3(5) . . . . ?
C16 C17 C21 O5 2.0(8) . . . . ?
C18 C17 C21 C20 1.1(7) . . . . ?
C16 C17 C21 C20 -177.6(4) . . . . ?
O6 C20 C21 O5 -0.5(6) . . . . ?
N4 C20 C21 O5 179.9(4) . . . . ?
O6 C20 C21 C17 179.2(4) . . . . ?
N4 C20 C21 C17 -0.5(7) . . . . ?
O4 C5 C4 C3 177.8(4) . . . . ?
C6 C5 C4 C3 -0.6(6) . . . . ?
O4 C5 C4 C7 -1.4(8) . . . . ?
C6 C5 C4 C7 -179.7(4) . . . . ?
C2 C3 C4 C5 0.7(7) . . . . ?
C2 C3 C4 C7 179.9(5) . . . . ?
O8 C7 C4 C5 172.7(5) . . . . ?
N2 C7 C4 C5 -7.2(7) . . . . ?
O8 C7 C4 C3 -6.4(7) . . . . ?
N2 C7 C4 C3 173.7(5) . . . . ?
C14 C13 C12 C11 -2.0(8) . . . . ?
C15 C13 C12 C11 174.1(5) . . . . ?
C16 N3 C15 C13 134.1(5) . . . . ?
C12 C13 C15 N3 -93.7(6) . . . . ?
C14 C13 C15 N3 82.4(6) . . . . ?
C7 N2 C8 C9 -151.1(6) . . . . ?
C14 C9 C8 N2 -78.7(7) . . . . ?
C10 C9 C8 N2 97.7(7) . . . . ?
C9 C10 C11 C12 2.6(9) . . . . ?
C13 C12 C11 C10 -1.0(8) . . . . ?
U1 O7 C23 N5 153.9(5) . . . . ?
C25 N5 C23 O7 -177.0(6) . . . . ?
C24 N5 C23 O7 0.3(9) . . . . ?
