#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:18:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179240 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/60/4316082.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_4316082
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         'C22 H22 N4 O9 S U'
_chemical_formula_sum            'C22 H22 N4 O9 S U'
_chemical_formula_weight         756.53
_chemical_melting_point          ?
_chemical_name_common            UO2[o-phen(Me-3,2-HOPO)][DMSO]
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.0530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7333(7)
_cell_length_b                   13.6987(7)
_cell_length_c                   13.8370(7)
_cell_measurement_reflns_used    5851
_cell_measurement_temperature    161(2)
_cell_measurement_theta_max      26.369
_cell_measurement_theta_min      2.176
_cell_volume                     2412.7(2)
_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      161(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13455
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.78
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.875
_exptl_absorpt_correction_T_max  0.6831
_exptl_absorpt_correction_T_min  0.1970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.083
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.163
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       6.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0256
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0433P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0688
_reflns_number_gt                3882
_reflns_number_total             4876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1007878_si_002_2.cif
_cod_data_source_block           orthohp
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               4316082
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.843780(11) 0.877159(12) 0.170028(11) 0.02497(7) Uani 1 1 d . . .
S1 S 1.08865(9) 0.86983(9) 0.12759(9) 0.0351(2) Uani 1 1 d . . .
O1 O 0.8273(2) 1.0063(2) 0.1686(2) 0.0326(7) Uani 1 1 d . . .
O2 O 0.8636(2) 0.7488(2) 0.1690(2) 0.0305(6) Uani 1 1 d . . .
O3 O 1.0016(2) 0.8782(2) 0.3297(2) 0.0313(7) Uani 1 1 d . . .
O4 O 0.8095(2) 0.8752(2) 0.3241(2) 0.0354(7) Uani 1 1 d . . .
O5 O 0.6689(2) 0.8466(2) 0.1445(2) 0.0321(7) Uani 1 1 d . . .
O6 O 0.7246(2) 0.8719(2) -0.0141(2) 0.0286(6) Uani 1 1 d . . .
O7 O 0.9756(3) 0.9041(2) 0.1024(3) 0.0381(8) Uani 1 1 d . . .
O8 O 0.3558(2) 0.8866(2) 0.1086(2) 0.0363(7) Uani 1 1 d . . .
O9 O 0.7563(3) 0.8655(3) 0.6038(2) 0.0446(8) Uani 1 1 d . . .
N1 N 0.5524(3) 0.8857(2) -0.1282(3) 0.0257(8) Uani 1 1 d . . .
N2 N 0.5203(3) 0.8454(2) 0.2228(3) 0.0254(7) Uani 1 1 d . . .
H2 H 0.5853 0.8335 0.2289 0.030 Uiso 1 1 calc R . .
N3 N 0.6771(3) 0.8791(2) 0.4260(3) 0.0286(8) Uani 1 1 d . . .
H3 H 0.6900 0.8936 0.3700 0.034 Uiso 1 1 calc R . .
N4 N 1.0708(3) 0.8804(2) 0.5084(3) 0.0281(8) Uani 1 1 d . . .
C1 C 0.5859(4) 0.8914(3) -0.2179(3) 0.0346(11) Uani 1 1 d . . .
H1A H 0.6210 0.9539 -0.2164 0.052 Uiso 1 1 calc R . .
H1B H 0.5242 0.8860 -0.2830 0.052 Uiso 1 1 calc R . .
H1C H 0.6346 0.8378 -0.2138 0.052 Uiso 1 1 calc R . .
C2 C 0.4474(3) 0.8924(3) -0.1429(3) 0.0287(9) Uani 1 1 d . . .
H2A H 0.3971 0.9019 -0.2115 0.034 Uiso 1 1 calc R . .
C3 C 0.4145(3) 0.8860(3) -0.0645(3) 0.0275(9) Uani 1 1 d . . .
H3A H 0.3417 0.8918 -0.0775 0.033 Uiso 1 1 calc R . .
C4 C 0.4877(3) 0.8705(3) 0.0392(3) 0.0234(8) Uani 1 1 d . . .
C5 C 0.5918(3) 0.8629(3) 0.0546(3) 0.0240(8) Uani 1 1 d . . .
C6 C 0.6268(3) 0.8739(3) -0.0319(3) 0.0235(8) Uani 1 1 d . . .
C7 C 0.4474(3) 0.8678(3) 0.1259(3) 0.0250(8) Uani 1 1 d . . .
C8 C 0.4960(3) 0.8404(3) 0.3133(3) 0.0288(9) Uani 1 1 d . . .
C9 C 0.3982(3) 0.8072(3) 0.3069(3) 0.0353(10) Uani 1 1 d . . .
H9 H 0.3505 0.7821 0.2425 0.042 Uiso 1 1 calc R . .
C10 C 0.3688(4) 0.8097(4) 0.3918(4) 0.0452(12) Uani 1 1 d . . .
H10 H 0.3021 0.7860 0.3868 0.054 Uiso 1 1 calc R . .
C11 C 0.4392(4) 0.8479(4) 0.4852(4) 0.0433(12) Uani 1 1 d . . .
H11 H 0.4176 0.8563 0.5424 0.052 Uiso 1 1 calc R . .
C12 C 0.5374(4) 0.8732(3) 0.4956(4) 0.0394(11) Uani 1 1 d . . .
H12 H 0.5846 0.8968 0.5610 0.047 Uiso 1 1 calc R . .
C13 C 0.5718(3) 0.8654(3) 0.4123(3) 0.0278(9) Uani 1 1 d . . .
C14 C 0.7633(3) 0.8720(3) 0.5194(3) 0.0265(8) Uani 1 1 d . . .
C15 C 0.8683(3) 0.8751(3) 0.5100(3) 0.0253(8) Uani 1 1 d . . .
C16 C 0.9598(4) 0.8773(3) 0.6048(3) 0.0291(9) Uani 1 1 d . . .
H16 H 0.9515 0.8770 0.6700 0.035 Uiso 1 1 calc R . .
C17 C 1.0562(3) 0.8799(3) 0.6031(3) 0.0300(9) Uani 1 1 d . . .
H17 H 1.1156 0.8814 0.6669 0.036 Uiso 1 1 calc R . .
C18 C 0.8838(3) 0.8752(3) 0.4169(3) 0.0262(8) Uani 1 1 d . . .
C19 C 0.9891(3) 0.8780(3) 0.4168(3) 0.0242(8) Uani 1 1 d . . .
C20 C 1.1782(4) 0.8817(3) 0.5088(4) 0.0332(10) Uani 1 1 d . . .
H20A H 1.1983 0.8155 0.4968 0.050 Uiso 1 1 calc R . .
H20B H 1.2270 0.9055 0.5764 0.050 Uiso 1 1 calc R . .
H20C H 1.1806 0.9250 0.4533 0.050 Uiso 1 1 calc R . .
C21 C 1.1665(4) 0.9741(4) 0.1866(5) 0.0608(16) Uani 1 1 d . . .
H21A H 1.1440 1.0300 0.1391 0.091 Uiso 1 1 calc R . .
H21B H 1.2406 0.9601 0.2011 0.091 Uiso 1 1 calc R . .
H21C H 1.1576 0.9896 0.2519 0.091 Uiso 1 1 calc R . .
C22 C 1.1031(4) 0.8750(3) 0.0057(4) 0.0398(11) Uani 1 1 d . . .
H22A H 1.0514 0.8319 -0.0440 0.060 Uiso 1 1 calc R . .
H22B H 1.1741 0.8540 0.0144 0.060 Uiso 1 1 calc R . .
H22C H 1.0918 0.9422 -0.0206 0.060 Uiso 1 1 calc R . .
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'
S S 0.1246 0.1234 '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 177.82(13) . . ?
O2 U1 O5 88.48(12) . . ?
O1 U1 O5 93.29(12) . . ?
O2 U1 O4 94.54(11) . . ?
O1 U1 O4 87.35(11) . . ?
O5 U1 O4 65.74(10) . . ?
O2 U1 O7 90.51(12) . . ?
O1 U1 O7 87.33(12) . . ?
O5 U1 O7 150.34(11) . . ?
O4 U1 O7 143.81(11) . . ?
O2 U1 O3 85.79(11) . . ?
O1 U1 O3 94.01(12) . . ?
O5 U1 O3 130.63(10) . . ?
O4 U1 O3 65.93(10) . . ?
O7 U1 O3 78.79(11) . . ?
O2 U1 O6 90.41(11) . . ?
O1 U1 O6 89.15(11) . . ?
O5 U1 O6 65.83(9) . . ?
O4 U1 O6 131.12(10) . . ?
O7 U1 O6 84.54(10) . . ?
O3 U1 O6 162.85(10) . . ?
O7 S1 C22 103.7(2) . . ?
O7 S1 C21 103.9(2) . . ?
C22 S1 C21 98.1(3) . . ?
C19 O3 U1 117.6(3) . . ?
C18 O4 U1 122.9(3) . . ?
C5 O5 U1 122.1(2) . . ?
C6 O6 U1 116.4(2) . . ?
S1 O7 U1 136.47(18) . . ?
C6 N1 C2 121.0(3) . . ?
C6 N1 C1 118.4(4) . . ?
C2 N1 C1 120.6(4) . . ?
C7 N2 C8 123.2(3) . . ?
C7 N2 H2 118.4 . . ?
C8 N2 H2 118.4 . . ?
C14 N3 C13 126.4(3) . . ?
C14 N3 H3 116.8 . . ?
C13 N3 H3 116.8 . . ?
C19 N4 C17 121.4(4) . . ?
C19 N4 C20 119.1(4) . . ?
C17 N4 C20 119.5(4) . . ?
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 . . ?
C3 C2 N1 122.2(4) . . ?
C3 C2 H2A 118.9 . . ?
N1 C2 H2A 118.9 . . ?
C2 C3 C4 120.3(4) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 H3A 119.8 . . ?
C5 C4 C3 118.0(4) . . ?
C5 C4 C7 123.5(4) . . ?
C3 C4 C7 118.4(4) . . ?
O5 C5 C4 125.7(4) . . ?
O5 C5 C6 113.5(4) . . ?
C4 C5 C6 120.8(4) . . ?
O6 C6 N1 123.1(3) . . ?
O6 C6 C5 119.3(4) . . ?
N1 C6 C5 117.6(4) . . ?
O8 C7 N2 124.1(4) . . ?
O8 C7 C4 120.2(4) . . ?
N2 C7 C4 115.7(4) . . ?
C9 C8 N2 120.2(4) . . ?
C9 C8 C13 118.9(4) . . ?
N2 C8 C13 120.8(4) . . ?
C10 C9 C8 121.5(4) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 118.5(4) . . ?
C9 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C12 C11 C10 121.0(4) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C11 C12 C13 121.6(5) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
N3 C13 C12 121.9(4) . . ?
N3 C13 C8 120.7(4) . . ?
C12 C13 C8 117.4(4) . . ?
O9 C14 N3 123.6(4) . . ?
O9 C14 C15 121.0(4) . . ?
N3 C14 C15 115.4(3) . . ?
C18 C15 C16 117.7(4) . . ?
C18 C15 C14 124.9(4) . . ?
C16 C15 C14 117.5(4) . . ?
C17 C16 C15 121.2(4) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 N4 120.6(4) . . ?
C16 C17 H17 119.7 . . ?
N4 C17 H17 119.7 . . ?
O4 C18 C15 125.5(4) . . ?
O4 C18 C19 114.2(3) . . ?
C15 C18 C19 120.3(4) . . ?
O3 C19 N4 121.9(4) . . ?
O3 C19 C18 119.3(4) . . ?
N4 C19 C18 118.8(4) . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S1 C21 H21A 109.5 . . ?
S1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
S1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
S1 C22 H22A 109.5 . . ?
S1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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 1.781(3) . ?
U1 O1 1.783(3) . ?
U1 O5 2.330(3) . ?
U1 O4 2.349(3) . ?
U1 O7 2.359(3) . ?
U1 O3 2.446(3) . ?
U1 O6 2.458(3) . ?
S1 O7 1.531(3) . ?
S1 C22 1.772(5) . ?
S1 C21 1.788(5) . ?
O3 C19 1.280(5) . ?
O4 C18 1.307(5) . ?
O5 C5 1.316(5) . ?
O6 C6 1.272(5) . ?
O8 C7 1.217(5) . ?
O9 C14 1.211(5) . ?
N1 C6 1.350(5) . ?
N1 C2 1.382(5) . ?
N1 C1 1.479(5) . ?
N2 C7 1.374(5) . ?
N2 C8 1.414(5) . ?
N2 H2 0.8800 . ?
N3 C14 1.390(5) . ?
N3 C13 1.398(5) . ?
N3 H3 0.8800 . ?
N4 C19 1.341(5) . ?
N4 C17 1.399(5) . ?
N4 C20 1.472(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.326(6) . ?
C2 H2A 0.9500 . ?
C3 C4 1.426(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.367(6) . ?
C4 C7 1.499(5) . ?
C5 C6 1.455(5) . ?
C8 C9 1.389(6) . ?
C8 C13 1.417(6) . ?
C9 C10 1.379(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.347(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.404(5) . ?
C12 H12 0.9500 . ?
C14 C15 1.497(6) . ?
C15 C18 1.381(6) . ?
C15 C16 1.437(6) . ?
C16 C17 1.334(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.447(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
O2 U1 O3 C19 -97.4(3) . . . . ?
O1 U1 O3 C19 84.8(3) . . . . ?
O5 U1 O3 C19 -13.0(3) . . . . ?
O4 U1 O3 C19 -0.5(3) . . . . ?
O7 U1 O3 C19 171.2(3) . . . . ?
O6 U1 O3 C19 -175.0(3) . . . . ?
O2 U1 O4 C18 83.1(3) . . . . ?
O1 U1 O4 C18 -95.8(3) . . . . ?
O5 U1 O4 C18 169.4(3) . . . . ?
O7 U1 O4 C18 -14.0(4) . . . . ?
O3 U1 O4 C18 -0.2(3) . . . . ?
O6 U1 O4 C18 177.6(3) . . . . ?
O2 U1 O5 C5 -106.8(3) . . . . ?
O1 U1 O5 C5 71.9(3) . . . . ?
O4 U1 O5 C5 157.5(3) . . . . ?
O7 U1 O5 C5 -18.5(4) . . . . ?
O3 U1 O5 C5 170.0(3) . . . . ?
O6 U1 O5 C5 -15.7(3) . . . . ?
O2 U1 O6 C6 101.0(3) . . . . ?
O1 U1 O6 C6 -81.2(3) . . . . ?
O5 U1 O6 C6 12.8(2) . . . . ?
O4 U1 O6 C6 4.6(3) . . . . ?
O7 U1 O6 C6 -168.6(3) . . . . ?
O3 U1 O6 C6 177.9(3) . . . . ?
C22 S1 O7 U1 151.7(3) . . . . ?
C21 S1 O7 U1 -106.2(3) . . . . ?
O2 U1 O7 S1 -48.9(3) . . . . ?
O1 U1 O7 S1 131.3(3) . . . . ?
O5 U1 O7 S1 -136.8(3) . . . . ?
O4 U1 O7 S1 49.5(4) . . . . ?
O3 U1 O7 S1 36.7(3) . . . . ?
O6 U1 O7 S1 -139.3(3) . . . . ?
C6 N1 C2 C3 -1.1(6) . . . . ?
C1 N1 C2 C3 178.9(4) . . . . ?
N1 C2 C3 C4 -0.8(6) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C2 C3 C4 C7 177.6(4) . . . . ?
U1 O5 C5 C4 -162.8(3) . . . . ?
U1 O5 C5 C6 16.5(5) . . . . ?
C3 C4 C5 O5 -178.5(4) . . . . ?
C7 C4 C5 O5 4.2(6) . . . . ?
C3 C4 C5 C6 2.3(5) . . . . ?
C7 C4 C5 C6 -175.0(3) . . . . ?
U1 O6 C6 N1 170.1(3) . . . . ?
U1 O6 C6 C5 -10.1(4) . . . . ?
C2 N1 C6 O6 -176.7(3) . . . . ?
C1 N1 C6 O6 3.3(5) . . . . ?
C2 N1 C6 C5 3.5(5) . . . . ?
C1 N1 C6 C5 -176.5(3) . . . . ?
O5 C5 C6 O6 -3.2(5) . . . . ?
C4 C5 C6 O6 176.0(3) . . . . ?
O5 C5 C6 N1 176.6(3) . . . . ?
C4 C5 C6 N1 -4.1(6) . . . . ?
C8 N2 C7 O8 0.9(6) . . . . ?
C8 N2 C7 C4 179.5(3) . . . . ?
C5 C4 C7 O8 171.2(4) . . . . ?
C3 C4 C7 O8 -6.0(6) . . . . ?
C5 C4 C7 N2 -7.5(5) . . . . ?
C3 C4 C7 N2 175.3(3) . . . . ?
C7 N2 C8 C9 34.3(6) . . . . ?
C7 N2 C8 C13 -148.2(4) . . . . ?
N2 C8 C9 C10 -174.1(4) . . . . ?
C13 C8 C9 C10 8.3(7) . . . . ?
C8 C9 C10 C11 0.9(8) . . . . ?
C9 C10 C11 C12 -6.3(8) . . . . ?
C10 C11 C12 C13 2.3(8) . . . . ?
C14 N3 C13 C12 20.8(6) . . . . ?
C14 N3 C13 C8 -157.4(4) . . . . ?
C11 C12 C13 N3 -171.4(4) . . . . ?
C11 C12 C13 C8 6.9(7) . . . . ?
C9 C8 C13 N3 166.3(4) . . . . ?
N2 C8 C13 N3 -11.2(6) . . . . ?
C9 C8 C13 C12 -12.0(6) . . . . ?
N2 C8 C13 C12 170.5(4) . . . . ?
C13 N3 C14 O9 -10.3(7) . . . . ?
C13 N3 C14 C15 171.2(3) . . . . ?
O9 C14 C15 C18 175.0(4) . . . . ?
N3 C14 C15 C18 -6.4(6) . . . . ?
O9 C14 C15 C16 -4.3(6) . . . . ?
N3 C14 C15 C16 174.3(4) . . . . ?
C18 C15 C16 C17 0.4(6) . . . . ?
C14 C15 C16 C17 179.8(4) . . . . ?
C15 C16 C17 N4 -0.1(6) . . . . ?
C19 N4 C17 C16 -0.3(6) . . . . ?
C20 N4 C17 C16 -179.1(4) . . . . ?
U1 O4 C18 C15 179.3(3) . . . . ?
U1 O4 C18 C19 0.9(5) . . . . ?
C16 C15 C18 O4 -178.6(4) . . . . ?
C14 C15 C18 O4 2.0(6) . . . . ?
C16 C15 C18 C19 -0.4(6) . . . . ?
C14 C15 C18 C19 -179.7(3) . . . . ?
U1 O3 C19 N4 -178.7(3) . . . . ?
U1 O3 C19 C18 1.2(4) . . . . ?
C17 N4 C19 O3 -179.9(4) . . . . ?
C20 N4 C19 O3 -1.1(5) . . . . ?
C17 N4 C19 C18 0.3(5) . . . . ?
C20 N4 C19 C18 179.1(3) . . . . ?
O4 C18 C19 O3 -1.3(5) . . . . ?
C15 C18 C19 O3 -179.8(4) . . . . ?
O4 C18 C19 N4 178.5(3) . . . . ?
C15 C18 C19 N4 0.0(5) . . . . ?
