#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:18:24 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179240 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/60/4316083.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_4316083
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         'C23 H24 N4 O9 S U'
_chemical_formula_sum            'C23 H24 N4 O9 S U'
_chemical_formula_weight         770.55
_chemical_melting_point          ?
_chemical_name_common
;
2-benzylphenyl-bis-Me-3,2-HOPO, Uranyl complex
;
_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                92.8340(10)
_cell_angle_beta                 96.215(2)
_cell_angle_gamma                100.443(2)
_cell_formula_units_Z            4
_cell_length_a                   7.0126(5)
_cell_length_b                   13.3648(9)
_cell_length_c                   27.8747(19)
_cell_measurement_reflns_used    9916
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      31.172
_cell_measurement_theta_min      2.410
_cell_volume                     2547.7(3)
_computing_cell_refinement       'SAINT v. 7.23'
_computing_data_collection       'Bruker APEX2 v. 2.0.2'
_computing_data_reduction        'SAINT v. 7.23'
_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      193(2)
_diffrn_detector_area_resol_mean 3.623
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker Platinum 200'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  'channel cut Si-<111> crystal'
_diffrn_radiation_source         'Advanced Light Source Station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            33111
_diffrn_reflns_theta_full        31.21
_diffrn_reflns_theta_max         31.21
_diffrn_reflns_theta_min         1.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.590
_exptl_absorpt_correction_T_max  0.8999
_exptl_absorpt_correction_T_min  0.7872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.009
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1480
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.799
_refine_diff_density_min         -1.945
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     708
_refine_ls_number_reflns         12370
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0449
_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)+(0.0275P)²+18.9976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1166
_reflns_number_gt                10740
_reflns_number_total             12370
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1007878_si_002_3.cif
_cod_data_source_block           tolhpals
_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               4316083
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 0.21699(4) 0.212969(17) 0.421604(8) 0.02804(7) Uani 1 1 d . A .
U2 U 0.40773(4) 0.057131(19) 0.839684(8) 0.03350(7) Uani 1 1 d . B .
S1 S 0.2205(4) -0.0463(2) 0.44007(12) 0.0442(9) Uani 0.746(10) 1 d PD A 1
S1A S 0.1788(12) -0.0567(7) 0.4688(4) 0.058(4) Uani 0.254(10) 1 d PD A 2
S2 S 0.8125(4) 0.2630(2) 0.82321(8) 0.0500(8) Uani 0.855(7) 1 d PD B 1
S2A S 0.7283(14) 0.2928(9) 0.8639(5) 0.068(6) Uani 0.145(7) 1 d PD B 2
O1 O 0.4706(7) 0.2113(4) 0.42274(17) 0.0348(10) Uani 1 1 d . . .
O2 O -0.0366(8) 0.2076(5) 0.42268(18) 0.0461(13) Uani 1 1 d . . .
O3 O 0.2756(8) 0.2971(3) 0.50392(15) 0.0337(10) Uani 1 1 d . . .
O4 O 0.2534(9) 0.3882(3) 0.42375(16) 0.0398(12) Uani 1 1 d . . .
O5 O 0.2206(7) 0.2777(3) 0.34431(15) 0.0317(10) Uani 1 1 d . . .
O6 O 0.1365(8) 0.0822(3) 0.35406(16) 0.0364(11) Uani 1 1 d . . .
O7 O 0.1879(11) 0.0586(4) 0.4614(2) 0.0596(18) Uani 1 1 d . . .
O8 O 0.1789(9) 0.6890(4) 0.42062(19) 0.0444(13) Uani 1 1 d . . .
O9 O 0.3347(8) 0.3859(4) 0.20864(17) 0.0406(12) Uani 1 1 d . . .
O10 O 0.1914(9) 0.1014(4) 0.8196(2) 0.0487(13) Uani 1 1 d . . .
O11 O 0.6343(8) 0.0218(4) 0.85866(18) 0.0442(12) Uani 1 1 d . . .
O12 O 0.4260(9) 0.1526(4) 0.91778(19) 0.0468(13) Uani 1 1 d . . .
O13 O 0.2415(9) -0.0331(4) 0.89626(19) 0.0514(14) Uani 1 1 d . . .
O14 O 0.2978(8) -0.1186(4) 0.81567(16) 0.0383(11) Uani 1 1 d . . .
O15 O 0.4119(8) 0.0112(4) 0.75266(16) 0.0371(11) Uani 1 1 d . . .
O16 O 0.5964(9) 0.2130(4) 0.8237(2) 0.0534(15) Uani 1 1 d . . .
O17 O 0.0348(9) -0.2177(5) 1.00405(19) 0.0523(14) Uani 1 1 d . . .
O18 O 0.1427(8) -0.4334(4) 0.77294(18) 0.0392(11) Uani 1 1 d . . .
N1 N 0.2842(8) 0.4466(4) 0.54952(19) 0.0316(11) Uani 1 1 d . . .
N2 N 0.1443(8) 0.5377(4) 0.37788(19) 0.0309(11) Uani 1 1 d . . .
H2 H 0.1383 0.4716 0.3796 0.037 Uiso 1 1 calc R . .
N3 N 0.3221(8) 0.4307(4) 0.28805(19) 0.0298(11) Uani 1 1 d . . .
H3N H 0.2865 0.4078 0.3154 0.036 Uiso 1 1 calc R . .
N4 N 0.1364(8) 0.0446(4) 0.27298(19) 0.0297(11) Uani 1 1 d . . .
N5 N 0.3850(9) 0.1445(5) 0.9982(2) 0.0438(15) Uani 1 1 d . . .
N6 N 0.0475(10) -0.2037(5) 0.9236(2) 0.0438(15) Uani 1 1 d . . .
H6 H 0.0828 -0.1626 0.9011 0.053 Uiso 1 1 calc R . .
N7 N 0.2201(9) -0.3132(4) 0.8370(2) 0.0360(13) Uani 1 1 d . . .
H7 H 0.2349 -0.2477 0.8456 0.043 Uiso 1 1 calc R . .
N8 N 0.3485(8) -0.1141(4) 0.69028(18) 0.0295(11) Uani 1 1 d . . .
C1 C 0.3184(11) 0.3962(6) 0.5949(2) 0.0405(16) Uani 1 1 d . . .
H1A H 0.1977 0.3511 0.6007 0.061 Uiso 1 1 calc R . .
H1B H 0.3590 0.4481 0.6220 0.061 Uiso 1 1 calc R . .
H1C H 0.4212 0.3561 0.5922 0.061 Uiso 1 1 calc R . .
C2 C 0.2692(10) 0.5482(5) 0.5513(2) 0.0359(15) Uani 1 1 d . . .
H2A H 0.2818 0.5851 0.5819 0.043 Uiso 1 1 calc R . .
C3 C 0.2369(11) 0.5964(5) 0.5105(3) 0.0364(15) Uani 1 1 d . . .
H3 H 0.2225 0.6657 0.5128 0.044 Uiso 1 1 calc R . .
C4 C 0.2243(9) 0.5447(5) 0.4645(2) 0.0292(12) Uani 1 1 d . . .
C5 C 0.2498(10) 0.4443(5) 0.4631(2) 0.0299(13) Uani 1 1 d . . .
C6 C 0.2712(9) 0.3913(5) 0.5068(2) 0.0297(13) Uani 1 1 d . . .
C7 C 0.1816(10) 0.5972(5) 0.4193(2) 0.0321(13) Uani 1 1 d . . .
C8 C 0.1132(10) 0.5767(5) 0.3301(2) 0.0338(14) Uani 1 1 d . . .
H8A H 0.0471 0.6359 0.3329 0.041 Uiso 1 1 calc R . .
H8B H 0.0258 0.5232 0.3081 0.041 Uiso 1 1 calc R . .
C9 C 0.3001(10) 0.6088(5) 0.3086(2) 0.0309(13) Uani 1 1 d . . .
C10 C 0.3841(12) 0.7116(5) 0.3081(3) 0.0404(16) Uani 1 1 d . . .
H10 H 0.3210 0.7612 0.3220 0.049 Uiso 1 1 calc R . .
C11 C 0.5527(13) 0.7443(6) 0.2885(3) 0.0464(18) Uani 1 1 d . . .
H11 H 0.6069 0.8149 0.2895 0.056 Uiso 1 1 calc R . .
C12 C 0.6432(12) 0.6732(6) 0.2672(3) 0.0438(17) Uani 1 1 d . . .
H12 H 0.7579 0.6953 0.2524 0.053 Uiso 1 1 calc R . .
C13 C 0.5677(11) 0.5697(6) 0.2672(2) 0.0381(15) Uani 1 1 d . . .
H13 H 0.6337 0.5212 0.2535 0.046 Uiso 1 1 calc R . .
C14 C 0.3953(10) 0.5366(5) 0.2873(2) 0.0291(12) Uani 1 1 d . . .
C15 C 0.3029(9) 0.3620(5) 0.2493(2) 0.0294(12) Uani 1 1 d . . .
C16 C 0.2398(9) 0.2519(5) 0.2596(2) 0.0286(12) Uani 1 1 d . . .
C17 C 0.2180(10) 0.1780(5) 0.2205(2) 0.0321(13) Uani 1 1 d . . .
H17 H 0.2407 0.1987 0.1892 0.039 Uiso 1 1 calc R . .
C18 C 0.1640(10) 0.0764(5) 0.2276(2) 0.0331(14) Uani 1 1 d . . .
H18 H 0.1454 0.0273 0.2008 0.040 Uiso 1 1 calc R . .
C19 C 0.1585(9) 0.1122(5) 0.3116(2) 0.0296(13) Uani 1 1 d . . .
C20 C 0.2076(9) 0.2204(5) 0.3054(2) 0.0276(12) Uani 1 1 d . . .
C21 C 0.0878(12) -0.0666(5) 0.2793(3) 0.0419(17) Uani 1 1 d . . .
H21A H 0.1935 -0.0867 0.3004 0.063 Uiso 1 1 calc R . .
H21B H 0.0719 -0.1046 0.2477 0.063 Uiso 1 1 calc R . .
H21C H -0.0341 -0.0818 0.2940 0.063 Uiso 1 1 calc R . .
C22 C 0.280(2) -0.1090(10) 0.4920(3) 0.064(3) Uiso 0.746(10) 1 d PD A 1
H22A H 0.3959 -0.0684 0.5112 0.096 Uiso 0.746(10) 1 calc PR A 1
H22B H 0.3062 -0.1762 0.4824 0.096 Uiso 0.746(10) 1 calc PR A 1
H22C H 0.1701 -0.1172 0.5114 0.096 Uiso 0.746(10) 1 calc PR A 1
C22A C 0.374(5) -0.078(4) 0.4379(15) 0.077(13) Uiso 0.254(10) 1 d PD A 2
H22D H 0.4970 -0.0589 0.4595 0.115 Uiso 0.254(10) 1 calc PR A 2
H22E H 0.3801 -0.0376 0.4096 0.115 Uiso 0.254(10) 1 calc PR A 2
H22F H 0.3555 -0.1509 0.4272 0.115 Uiso 0.254(10) 1 calc PR A 2
C23 C -0.0194(9) -0.1150(6) 0.4266(4) 0.066(3) Uani 1 1 d D . .
H23A H -0.0974 -0.0988 0.4520 0.099 Uiso 0.746(10) 1 calc PR A 1
H23B H -0.0179 -0.1883 0.4248 0.099 Uiso 0.746(10) 1 calc PR A 1
H23C H -0.0768 -0.0963 0.3955 0.099 Uiso 0.746(10) 1 calc PR A 1
H23D H -0.0893 -0.0636 0.4132 0.099 Uiso 0.254(10) 1 d PR A 2
H23E H -0.1094 -0.1651 0.4419 0.099 Uiso 0.254(10) 1 d PR A 2
H23F H 0.0329 -0.1497 0.4006 0.099 Uiso 0.254(10) 1 d PR A 2
C24 C 0.4805(14) 0.2524(7) 1.0077(3) 0.060(3) Uani 1 1 d . . .
H24A H 0.5915 0.2666 0.9889 0.090 Uiso 1 1 calc R . .
H24B H 0.5268 0.2662 1.0422 0.090 Uiso 1 1 calc R . .
H24C H 0.3867 0.2961 0.9982 0.090 Uiso 1 1 calc R . .
C25 C 0.3210(12) 0.0872(7) 1.0349(3) 0.050(2) Uani 1 1 d . . .
H25 H 0.3431 0.1170 1.0671 0.060 Uiso 1 1 calc R . .
C26 C 0.2284(12) -0.0094(7) 1.0261(3) 0.047(2) Uani 1 1 d . . .
H26 H 0.1843 -0.0466 1.0523 0.056 Uiso 1 1 calc R . .
C27 C 0.1940(11) -0.0580(6) 0.9788(2) 0.0394(16) Uani 1 1 d . . .
C28 C 0.2591(11) -0.0020(6) 0.9421(2) 0.0407(16) Uani 1 1 d . . .
C29 C 0.3634(11) 0.1038(6) 0.9519(2) 0.0409(17) Uani 1 1 d . . .
C30 C 0.0841(11) -0.1673(7) 0.9700(3) 0.0428(17) Uani 1 1 d . . .
C31 C -0.0485(12) -0.3086(6) 0.9088(3) 0.0438(17) Uani 1 1 d . . .
H31A H -0.1179 -0.3110 0.8758 0.053 Uiso 1 1 calc R . .
H31B H -0.1470 -0.3312 0.9308 0.053 Uiso 1 1 calc R . .
C32 C 0.0915(13) -0.3804(6) 0.9092(3) 0.0427(17) Uani 1 1 d . . .
C33 C 0.1012(15) -0.4494(7) 0.9455(3) 0.060(3) Uani 1 1 d . . .
H33 H 0.0167 -0.4494 0.9700 0.072 Uiso 1 1 calc R . .
C34 C 0.2272(17) -0.5161(8) 0.9470(4) 0.067(3) Uani 1 1 d . . .
H34 H 0.2312 -0.5610 0.9723 0.081 Uiso 1 1 calc R . .
C35 C 0.3502(16) -0.5180(8) 0.9109(3) 0.061(3) Uani 1 1 d . . .
H35 H 0.4367 -0.5651 0.9114 0.074 Uiso 1 1 calc R . .
C36 C 0.3464(13) -0.4517(6) 0.8746(3) 0.0454(18) Uani 1 1 d . . .
H36 H 0.4307 -0.4529 0.8502 0.054 Uiso 1 1 calc R . .
C37 C 0.2190(11) -0.3830(5) 0.8739(2) 0.0366(15) Uani 1 1 d . . .
C38 C 0.1994(10) -0.3428(5) 0.7894(2) 0.0327(13) Uani 1 1 d . . .
C39 C 0.2479(9) -0.2599(5) 0.7561(2) 0.0290(12) Uani 1 1 d . . .
C40 C 0.2495(10) -0.2873(5) 0.7064(2) 0.0311(13) Uani 1 1 d . . .
H40 H 0.2160 -0.3572 0.6950 0.037 Uiso 1 1 calc R . .
C41 C 0.2977(10) -0.2162(5) 0.6750(2) 0.0339(14) Uani 1 1 d . . .
H41 H 0.2968 -0.2366 0.6418 0.041 Uiso 1 1 calc R . .
C42 C 0.3550(10) -0.0833(5) 0.7376(2) 0.0291(13) Uani 1 1 d . . .
C43 C 0.2986(9) -0.1574(5) 0.7717(2) 0.0285(12) Uani 1 1 d . . .
C44 C 0.3897(11) -0.0391(6) 0.6548(2) 0.0377(15) Uani 1 1 d . . .
H44A H 0.3084 0.0128 0.6580 0.057 Uiso 1 1 calc R . .
H44B H 0.3607 -0.0730 0.6222 0.057 Uiso 1 1 calc R . .
H44C H 0.5279 -0.0064 0.6605 0.057 Uiso 1 1 calc R . .
C45 C 0.8196(17) 0.3949(4) 0.8304(4) 0.082(4) Uani 1 1 d D . .
H45A H 0.7378 0.4158 0.8034 0.123 Uiso 0.855(7) 1 calc PR B 1
H45B H 0.9545 0.4313 0.8309 0.123 Uiso 0.855(7) 1 calc PR B 1
H45C H 0.7706 0.4113 0.8609 0.123 Uiso 0.855(7) 1 calc PR B 1
H45D H 0.7138 0.4303 0.8194 0.123 Uiso 0.145(7) 1 d PR B 2
H45E H 0.8730 0.3687 0.8023 0.123 Uiso 0.145(7) 1 d PR B 2
H45F H 0.9230 0.4427 0.8507 0.123 Uiso 0.145(7) 1 d PR B 2
C46 C 0.9367(14) 0.2396(7) 0.8785(2) 0.061(2) Uani 1 1 d D . .
H46A H 0.8691 0.2605 0.9052 0.091 Uiso 0.855(7) 1 calc PR B 1
H46B H 1.0706 0.2786 0.8820 0.091 Uiso 0.855(7) 1 calc PR B 1
H46C H 0.9398 0.1666 0.8791 0.091 Uiso 0.855(7) 1 calc PR B 1
H46D H 0.9023 0.1793 0.8967 0.091 Uiso 0.145(7) 1 d PR B 2
H46E H 1.0376 0.2899 0.8982 0.091 Uiso 0.145(7) 1 d PR B 2
H46F H 0.9865 0.2197 0.8486 0.091 Uiso 0.145(7) 1 d PR B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020 '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 -0.0031 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0041 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1206 0.1480 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -8.0114 4.5881 '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 176.3(2) . . ?
O2 U1 O4 88.0(2) . . ?
O1 U1 O4 95.1(2) . . ?
O2 U1 O5 94.4(2) . . ?
O1 U1 O5 88.77(19) . . ?
O4 U1 O5 66.63(15) . . ?
O2 U1 O7 88.7(3) . . ?
O1 U1 O7 87.6(2) . . ?
O4 U1 O7 150.83(18) . . ?
O5 U1 O7 142.53(18) . . ?
O2 U1 O6 88.2(2) . . ?
O1 U1 O6 91.3(2) . . ?
O4 U1 O6 131.57(15) . . ?
O5 U1 O6 65.57(15) . . ?
O7 U1 O6 77.23(18) . . ?
O2 U1 O3 89.1(2) . . ?
O1 U1 O3 90.33(19) . . ?
O4 U1 O3 65.96(15) . . ?
O5 U1 O3 132.30(15) . . ?
O7 U1 O3 85.02(18) . . ?
O6 U1 O3 162.09(15) . . ?
O10 U2 O11 175.6(3) . . ?
O10 U2 O13 89.0(3) . . ?
O11 U2 O13 94.7(3) . . ?
O10 U2 O16 90.2(3) . . ?
O11 U2 O16 85.4(2) . . ?
O13 U2 O16 145.8(2) . . ?
O10 U2 O14 98.3(2) . . ?
O11 U2 O14 85.3(2) . . ?
O13 U2 O14 66.42(18) . . ?
O16 U2 O14 147.2(2) . . ?
O10 U2 O12 89.8(2) . . ?
O11 U2 O12 89.6(2) . . ?
O13 U2 O12 65.82(19) . . ?
O16 U2 O12 79.9(2) . . ?
O14 U2 O12 131.30(18) . . ?
O10 U2 O15 84.3(2) . . ?
O11 U2 O15 95.1(2) . . ?
O13 U2 O15 129.44(18) . . ?
O16 U2 O15 84.47(19) . . ?
O14 U2 O15 65.19(16) . . ?
O12 U2 O15 163.30(18) . . ?
O7 S1 C23 102.3(4) . . ?
O7 S1 C22 103.0(5) . . ?
C23 S1 C22 96.1(6) . . ?
O7 S1A C22A 99.7(18) . . ?
O7 S1A C23 102.5(6) . . ?
C22A S1A C23 100.3(17) . . ?
O16 S2 C45 105.4(5) . . ?
O16 S2 C46 106.4(4) . . ?
C45 S2 C46 101.8(5) . . ?
O16 S2 H45E 121.9 . . ?
C46 S2 H45E 118.4 . . ?
O16 S2 H46F 123.4 . . ?
C45 S2 H46F 118.1 . . ?
H45E S2 H46F 114.3 . . ?
O16 S2A C45 103.2(7) . . ?
O16 S2A C46 104.1(7) . . ?
C45 S2A C46 101.9(5) . . ?
C6 O3 U1 115.9(4) . . ?
C5 O4 U1 122.8(4) . . ?
C20 O5 U1 122.7(4) . . ?
C19 O6 U1 116.9(4) . . ?
S1A O7 U1 159.3(6) . . ?
S1 O7 U1 126.3(4) . . ?
C29 O12 U2 117.1(5) . . ?
C28 O13 U2 123.3(5) . . ?
C43 O14 U2 123.2(4) . . ?
C42 O15 U2 117.6(4) . . ?
S2 O16 S2A 53.2(5) . . ?
S2 O16 U2 139.7(4) . . ?
S2A O16 U2 124.8(5) . . ?
C6 N1 C2 121.5(6) . . ?
C6 N1 C1 118.6(6) . . ?
C2 N1 C1 119.9(6) . . ?
C7 N2 C8 123.5(6) . . ?
C7 N2 H2 118.3 . . ?
C8 N2 H2 118.3 . . ?
C15 N3 C14 124.5(5) . . ?
C15 N3 H3N 117.7 . . ?
C14 N3 H3N 117.7 . . ?
C19 N4 C18 121.1(6) . . ?
C19 N4 C21 120.0(6) . . ?
C18 N4 C21 118.9(5) . . ?
C29 N5 C25 121.3(8) . . ?
C29 N5 C24 117.5(8) . . ?
C25 N5 C24 121.2(7) . . ?
C30 N6 C31 122.8(7) . . ?
C30 N6 H6 118.6 . . ?
C31 N6 H6 118.6 . . ?
C38 N7 C37 123.0(6) . . ?
C38 N7 H7 118.5 . . ?
C37 N7 H7 118.5 . . ?
C42 N8 C41 120.6(6) . . ?
C42 N8 C44 120.0(6) . . ?
C41 N8 C44 119.3(5) . . ?
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 121.4(6) . . ?
C3 C2 H2A 119.3 . . ?
N1 C2 H2A 119.3 . . ?
C2 C3 C4 120.7(6) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 117.4(6) . . ?
C5 C4 C7 122.0(6) . . ?
C3 C4 C7 120.7(6) . . ?
O4 C5 C4 124.8(6) . . ?
O4 C5 C6 113.7(6) . . ?
C4 C5 C6 121.5(6) . . ?
O3 C6 N1 123.1(6) . . ?
O3 C6 C5 119.7(5) . . ?
N1 C6 C5 117.2(6) . . ?
O8 C7 N2 122.6(6) . . ?
O8 C7 C4 121.4(6) . . ?
N2 C7 C4 116.0(6) . . ?
N2 C8 C9 112.7(5) . . ?
N2 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N2 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 C14 117.5(7) . . ?
C10 C9 C8 121.1(6) . . ?
C14 C9 C8 121.5(6) . . ?
C11 C10 C9 123.0(7) . . ?
C11 C10 H10 118.5 . . ?
C9 C10 H10 118.5 . . ?
C10 C11 C12 119.1(7) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C11 C12 C13 120.5(8) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 120.2(7) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 119.7(6) . . ?
C13 C14 N3 119.7(6) . . ?
C9 C14 N3 120.6(6) . . ?
O9 C15 N3 123.5(6) . . ?
O9 C15 C16 121.2(6) . . ?
N3 C15 C16 115.3(5) . . ?
C20 C16 C17 119.3(6) . . ?
C20 C16 C15 123.5(6) . . ?
C17 C16 C15 117.2(6) . . ?
C18 C17 C16 120.2(6) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 N4 120.8(6) . . ?
C17 C18 H18 119.6 . . ?
N4 C18 H18 119.6 . . ?
O6 C19 N4 121.0(6) . . ?
O6 C19 C20 119.2(6) . . ?
N4 C19 C20 119.9(6) . . ?
O5 C20 C16 126.8(6) . . ?
O5 C20 C19 114.5(5) . . ?
C16 C20 C19 118.7(6) . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N4 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 . . ?
S1A C22A H22D 109.5 . . ?
S1A C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
S1A C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
S1 C23 H23A 109.5 . . ?
S1A C23 H23A 83.7 . . ?
S1 C23 H23B 109.5 . . ?
S1A C23 H23B 106.8 . . ?
H23A C23 H23B 109.5 . . ?
S1 C23 H23C 109.5 . . ?
S1A C23 H23C 133.8 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
S1 C23 H23D 102.4 . . ?
S1A C23 H23D 110.3 . . ?
H23A C23 H23D 75.9 . . ?
H23B C23 H23D 142.9 . . ?
S1 C23 H23E 137.4 . . ?
S1A C23 H23E 110.4 . . ?
H23A C23 H23E 54.8 . . ?
H23B C23 H23E 56.4 . . ?
H23C C23 H23E 113.2 . . ?
H23D C23 H23E 109.5 . . ?
S1 C23 H23F 84.7 . . ?
S1A C23 H23F 107.7 . . ?
H23A C23 H23F 163.8 . . ?
H23B C23 H23F 56.8 . . ?
H23C C23 H23F 71.3 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
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 . . ?
C26 C25 N5 121.4(7) . . ?
C26 C25 H25 119.3 . . ?
N5 C25 H25 119.3 . . ?
C25 C26 C27 121.6(8) . . ?
C25 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C28 C27 C26 117.5(8) . . ?
C28 C27 C30 122.1(6) . . ?
C26 C27 C30 120.3(7) . . ?
O13 C28 C27 126.6(8) . . ?
O13 C28 C29 112.7(7) . . ?
C27 C28 C29 120.6(7) . . ?
O12 C29 N5 123.1(8) . . ?
O12 C29 C28 119.4(6) . . ?
N5 C29 C28 117.5(7) . . ?
O17 C30 N6 123.6(8) . . ?
O17 C30 C27 120.8(7) . . ?
N6 C30 C27 115.6(7) . . ?
N6 C31 C32 112.6(7) . . ?
N6 C31 H31A 109.1 . . ?
C32 C31 H31A 109.1 . . ?
N6 C31 H31B 109.1 . . ?
C32 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C37 C32 C33 116.8(8) . . ?
C37 C32 C31 122.3(6) . . ?
C33 C32 C31 121.0(7) . . ?
C34 C33 C32 122.5(8) . . ?
C34 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C33 C34 C35 119.4(8) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C36 C35 C34 120.2(8) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C37 119.9(8) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C37 C32 121.2(7) . . ?
C36 C37 N7 119.4(7) . . ?
C32 C37 N7 119.4(7) . . ?
O18 C38 N7 123.4(6) . . ?
O18 C38 C39 120.5(6) . . ?
N7 C38 C39 116.1(6) . . ?
C43 C39 C40 118.2(6) . . ?
C43 C39 C38 123.1(6) . . ?
C40 C39 C38 118.7(6) . . ?
C41 C40 C39 121.2(6) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C40 C41 N8 121.0(6) . . ?
C40 C41 H41 119.5 . . ?
N8 C41 H41 119.5 . . ?
O15 C42 N8 121.1(6) . . ?
O15 C42 C43 119.3(5) . . ?
N8 C42 C43 119.6(6) . . ?
O14 C43 C39 126.2(6) . . ?
O14 C43 C42 114.5(6) . . ?
C39 C43 C42 119.4(5) . . ?
N8 C44 H44A 109.5 . . ?
N8 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N8 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
S2A C45 S2 47.2(5) . . ?
S2A C45 H45A 120.9 . . ?
S2 C45 H45A 109.5 . . ?
S2A C45 H45B 128.9 . . ?
S2 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
S2A C45 H45C 62.4 . . ?
S2 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
S2A C45 H45D 109.5 . . ?
S2 C45 H45D 125.9 . . ?
H45B C45 H45D 118.1 . . ?
H45C C45 H45D 78.1 . . ?
S2A C45 H45E 109.3 . . ?
S2 C45 H45E 62.1 . . ?
H45A C45 H45E 77.9 . . ?
H45B C45 H45E 72.0 . . ?
H45C C45 H45E 170.8 . . ?
H45D C45 H45E 109.5 . . ?
S2A C45 H45F 109.6 . . ?
S2 C45 H45F 124.0 . . ?
H45A C45 H45F 123.1 . . ?
H45C C45 H45F 71.5 . . ?
H45D C45 H45F 109.5 . . ?
H45E C45 H45F 109.5 . . ?
S2A C46 S2 47.2(5) . . ?
S2A C46 H46A 62.3 . . ?
S2 C46 H46A 109.5 . . ?
S2A C46 H46B 123.9 . . ?
S2 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
S2A C46 H46C 125.9 . . ?
S2 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
S2A C46 H46D 109.4 . . ?
S2 C46 H46D 125.4 . . ?
H46A C46 H46D 73.2 . . ?
H46B C46 H46D 121.0 . . ?
S2A C46 H46E 109.7 . . ?
S2 C46 H46E 124.5 . . ?
H46A C46 H46E 76.6 . . ?
H46C C46 H46E 120.3 . . ?
H46D C46 H46E 109.5 . . ?
S2A C46 H46F 109.3 . . ?
S2 C46 H46F 62.1 . . ?
H46A C46 H46F 171.3 . . ?
H46B C46 H46F 76.6 . . ?
H46C C46 H46F 73.2 . . ?
H46D C46 H46F 109.5 . . ?
H46E C46 H46F 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 1.770(6) . ?
U1 O1 1.780(5) . ?
U1 O4 2.306(4) . ?
U1 O5 2.362(4) . ?
U1 O7 2.378(5) . ?
U1 O6 2.450(4) . ?
U1 O3 2.464(4) . ?
U2 O10 1.772(6) . ?
U2 O11 1.772(5) . ?
U2 O13 2.319(6) . ?
U2 O16 2.347(6) . ?
U2 O14 2.374(5) . ?
U2 O12 2.447(5) . ?
U2 O15 2.477(4) . ?
S1 O7 1.560(7) . ?
S1 C23 1.756(5) . ?
S1 C22 1.757(5) . ?
S1A O7 1.556(11) . ?
S1A C22A 1.757(5) . ?
S1A C23 1.757(5) . ?
S2 O16 1.544(7) . ?
S2 C45 1.757(5) . ?
S2 C46 1.757(5) . ?
S2 H45E 1.5603 . ?
S2 H46F 1.5598 . ?
S2A O16 1.596(16) . ?
S2A C45 1.756(5) . ?
S2A C46 1.757(5) . ?
O3 C6 1.263(8) . ?
O4 C5 1.304(7) . ?
O5 C20 1.283(7) . ?
O6 C19 1.286(8) . ?
O8 C7 1.229(8) . ?
O9 C15 1.225(8) . ?
O12 C29 1.254(10) . ?
O13 C28 1.309(8) . ?
O14 C43 1.307(7) . ?
O15 C42 1.288(8) . ?
O17 C30 1.235(9) . ?
O18 C38 1.252(8) . ?
N1 C6 1.355(8) . ?
N1 C2 1.380(9) . ?
N1 C1 1.480(8) . ?
N2 C7 1.342(8) . ?
N2 C8 1.463(8) . ?
N2 H2 0.8800 . ?
N3 C15 1.362(8) . ?
N3 C14 1.417(8) . ?
N3 H3N 0.8800 . ?
N4 C19 1.347(8) . ?
N4 C18 1.377(9) . ?
N4 C21 1.487(9) . ?
N5 C29 1.356(9) . ?
N5 C25 1.373(12) . ?
N5 C24 1.474(12) . ?
N6 C30 1.339(10) . ?
N6 C31 1.460(10) . ?
N6 H6 0.8800 . ?
N7 C38 1.351(8) . ?
N7 C37 1.421(8) . ?
N7 H7 0.8800 . ?
N8 C42 1.355(8) . ?
N8 C41 1.379(9) . ?
N8 C44 1.457(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.353(10) . ?
C2 H2A 0.9500 . ?
C3 C4 1.412(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(9) . ?
C4 C7 1.502(9) . ?
C5 C6 1.446(9) . ?
C8 C9 1.501(10) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.394(10) . ?
C9 C14 1.412(9) . ?
C10 C11 1.365(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.378(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(10) . ?
C13 H13 0.9500 . ?
C15 C16 1.510(9) . ?
C16 C20 1.391(8) . ?
C16 C17 1.411(9) . ?
C17 C18 1.373(10) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.447(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 H23D 0.9799 . ?
C23 H23E 0.9799 . ?
C23 H23F 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.334(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.417(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.368(11) . ?
C27 C30 1.517(12) . ?
C28 C29 1.468(12) . ?
C31 C32 1.491(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C37 1.404(10) . ?
C32 C33 1.406(10) . ?
C33 C34 1.364(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(13) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(11) . ?
C35 H35 0.9500 . ?
C36 C37 1.392(11) . ?
C36 H36 0.9500 . ?
C38 C39 1.496(9) . ?
C39 C43 1.388(9) . ?
C39 C40 1.416(9) . ?
C40 C41 1.347(10) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.441(9) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 H45D 0.9799 . ?
C45 H45E 0.9799 . ?
C45 H45F 0.9801 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 H46D 0.9802 . ?
C46 H46E 0.9801 . ?
C46 H46F 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 C6 -79.4(5) . . . . ?
O1 U1 O3 C6 104.2(5) . . . . ?
O4 U1 O3 C6 8.8(4) . . . . ?
O5 U1 O3 C6 15.6(6) . . . . ?
O7 U1 O3 C6 -168.2(5) . . . . ?
O6 U1 O3 C6 -160.5(5) . . . . ?
O2 U1 O4 C5 77.0(6) . . . . ?
O1 U1 O4 C5 -100.9(6) . . . . ?
O5 U1 O4 C5 172.6(6) . . . . ?
O7 U1 O4 C5 -6.6(8) . . . . ?
O6 U1 O4 C5 162.8(5) . . . . ?
O3 U1 O4 C5 -12.8(5) . . . . ?
O2 U1 O5 C20 -95.4(5) . . . . ?
O1 U1 O5 C20 82.6(5) . . . . ?
O4 U1 O5 C20 178.7(5) . . . . ?
O7 U1 O5 C20 -2.0(7) . . . . ?
O6 U1 O5 C20 -9.4(5) . . . . ?
O3 U1 O5 C20 171.9(4) . . . . ?
O2 U1 O6 C19 103.5(5) . . . . ?
O1 U1 O6 C19 -80.1(5) . . . . ?
O4 U1 O6 C19 17.9(6) . . . . ?
O5 U1 O6 C19 7.9(5) . . . . ?
O7 U1 O6 C19 -167.4(5) . . . . ?
O3 U1 O6 C19 -175.2(5) . . . . ?
C22A S1A O7 S1 32.5(16) . . . . ?
C23 S1A O7 S1 -70.3(4) . . . . ?
C22A S1A O7 U1 44(2) . . . . ?
C23 S1A O7 U1 -59.0(18) . . . . ?
C23 S1 O7 S1A 70.3(3) . . . . ?
C22 S1 O7 S1A -29.0(7) . . . . ?
C23 S1 O7 U1 -104.7(5) . . . . ?
C22 S1 O7 U1 155.9(6) . . . . ?
O2 U1 O7 S1A 106.9(15) . . . . ?
O1 U1 O7 S1A -73.4(15) . . . . ?
O4 U1 O7 S1A -169.6(12) . . . . ?
O5 U1 O7 S1A 11.5(17) . . . . ?
O6 U1 O7 S1A 18.5(14) . . . . ?
O3 U1 O7 S1A -163.9(15) . . . . ?
O2 U1 O7 S1 114.6(5) . . . . ?
O1 U1 O7 S1 -65.7(5) . . . . ?
O4 U1 O7 S1 -162.0(4) . . . . ?
O5 U1 O7 S1 19.2(7) . . . . ?
O6 U1 O7 S1 26.2(5) . . . . ?
O3 U1 O7 S1 -156.3(5) . . . . ?
O10 U2 O12 C29 98.9(6) . . . . ?
O11 U2 O12 C29 -85.4(6) . . . . ?
O13 U2 O12 C29 9.9(5) . . . . ?
O16 U2 O12 C29 -170.8(6) . . . . ?
O14 U2 O12 C29 -2.0(7) . . . . ?
O15 U2 O12 C29 167.9(6) . . . . ?
O10 U2 O13 C28 -101.5(6) . . . . ?
O11 U2 O13 C28 76.1(6) . . . . ?
O16 U2 O13 C28 -12.6(9) . . . . ?
O14 U2 O13 C28 158.9(7) . . . . ?
O12 U2 O13 C28 -11.3(6) . . . . ?
O15 U2 O13 C28 176.7(5) . . . . ?
O10 U2 O14 C43 83.0(6) . . . . ?
O11 U2 O14 C43 -94.5(5) . . . . ?
O13 U2 O14 C43 168.2(6) . . . . ?
O16 U2 O14 C43 -20.6(7) . . . . ?
O12 U2 O14 C43 -179.8(5) . . . . ?
O15 U2 O14 C43 3.3(5) . . . . ?
O10 U2 O15 C42 -102.4(5) . . . . ?
O11 U2 O15 C42 82.0(5) . . . . ?
O13 U2 O15 C42 -18.4(6) . . . . ?
O16 U2 O15 C42 166.8(5) . . . . ?
O14 U2 O15 C42 -0.5(5) . . . . ?
O12 U2 O15 C42 -172.2(6) . . . . ?
C45 S2 O16 S2A -54.2(4) . . . . ?
C46 S2 O16 S2A 53.5(4) . . . . ?
C45 S2 O16 U2 -156.9(6) . . . . ?
C46 S2 O16 U2 -49.2(7) . . . . ?
C45 S2A O16 S2 53.4(4) . . . . ?
C46 S2A O16 S2 -52.6(4) . . . . ?
C45 S2A O16 U2 -176.8(5) . . . . ?
C46 S2A O16 U2 77.2(7) . . . . ?
O10 U2 O16 S2 -173.5(6) . . . . ?
O11 U2 O16 S2 6.3(6) . . . . ?
O13 U2 O16 S2 98.0(7) . . . . ?
O14 U2 O16 S2 -67.6(7) . . . . ?
O12 U2 O16 S2 96.7(6) . . . . ?
O15 U2 O16 S2 -89.3(6) . . . . ?
O10 U2 O16 S2A 114.5(6) . . . . ?
O11 U2 O16 S2A -65.7(6) . . . . ?
O13 U2 O16 S2A 25.9(8) . . . . ?
O14 U2 O16 S2A -139.6(5) . . . . ?
O12 U2 O16 S2A 24.7(6) . . . . ?
O15 U2 O16 S2A -161.3(6) . . . . ?
C6 N1 C2 C3 1.3(10) . . . . ?
C1 N1 C2 C3 -179.6(7) . . . . ?
N1 C2 C3 C4 -2.2(11) . . . . ?
C2 C3 C4 C5 -1.1(10) . . . . ?
C2 C3 C4 C7 177.9(7) . . . . ?
U1 O4 C5 C4 -163.8(5) . . . . ?
U1 O4 C5 C6 14.9(8) . . . . ?
C3 C4 C5 O4 -176.0(7) . . . . ?
C7 C4 C5 O4 5.0(11) . . . . ?
C3 C4 C5 C6 5.4(10) . . . . ?
C7 C4 C5 C6 -173.7(6) . . . . ?
U1 O3 C6 N1 174.3(5) . . . . ?
U1 O3 C6 C5 -5.2(8) . . . . ?
C2 N1 C6 O3 -176.7(6) . . . . ?
C1 N1 C6 O3 4.2(10) . . . . ?
C2 N1 C6 C5 2.8(9) . . . . ?
C1 N1 C6 C5 -176.3(6) . . . . ?
O4 C5 C6 O3 -5.5(9) . . . . ?
C4 C5 C6 O3 173.3(6) . . . . ?
O4 C5 C6 N1 175.0(6) . . . . ?
C4 C5 C6 N1 -6.2(10) . . . . ?
C8 N2 C7 O8 5.3(11) . . . . ?
C8 N2 C7 C4 -175.6(6) . . . . ?
C5 C4 C7 O8 -172.5(7) . . . . ?
C3 C4 C7 O8 8.5(10) . . . . ?
C5 C4 C7 N2 8.4(9) . . . . ?
C3 C4 C7 N2 -170.6(6) . . . . ?
C7 N2 C8 C9 87.6(8) . . . . ?
N2 C8 C9 C10 -103.5(7) . . . . ?
N2 C8 C9 C14 77.8(8) . . . . ?
C14 C9 C10 C11 -0.6(10) . . . . ?
C8 C9 C10 C11 -179.3(7) . . . . ?
C9 C10 C11 C12 1.5(12) . . . . ?
C10 C11 C12 C13 -2.3(12) . . . . ?
C11 C12 C13 C14 2.3(11) . . . . ?
C12 C13 C14 C9 -1.4(10) . . . . ?
C12 C13 C14 N3 -178.7(6) . . . . ?
C10 C9 C14 C13 0.5(9) . . . . ?
C8 C9 C14 C13 179.2(6) . . . . ?
C10 C9 C14 N3 177.8(6) . . . . ?
C8 C9 C14 N3 -3.5(9) . . . . ?
C15 N3 C14 C13 -47.8(9) . . . . ?
C15 N3 C14 C9 134.9(7) . . . . ?
C14 N3 C15 O9 -5.3(11) . . . . ?
C14 N3 C15 C16 174.4(6) . . . . ?
O9 C15 C16 C20 178.0(6) . . . . ?
N3 C15 C16 C20 -1.6(9) . . . . ?
O9 C15 C16 C17 -0.4(9) . . . . ?
N3 C15 C16 C17 180.0(6) . . . . ?
C20 C16 C17 C18 0.5(10) . . . . ?
C15 C16 C17 C18 179.0(6) . . . . ?
C16 C17 C18 N4 -2.1(10) . . . . ?
C19 N4 C18 C17 1.0(10) . . . . ?
C21 N4 C18 C17 -176.9(6) . . . . ?
U1 O6 C19 N4 173.4(5) . . . . ?
U1 O6 C19 C20 -6.7(8) . . . . ?
C18 N4 C19 O6 -178.6(6) . . . . ?
C21 N4 C19 O6 -0.7(10) . . . . ?
C18 N4 C19 C20 1.5(9) . . . . ?
C21 N4 C19 C20 179.5(6) . . . . ?
U1 O5 C20 C16 -168.8(5) . . . . ?
U1 O5 C20 C19 9.6(7) . . . . ?
C17 C16 C20 O5 -179.7(6) . . . . ?
C15 C16 C20 O5 1.9(10) . . . . ?
C17 C16 C20 C19 2.0(9) . . . . ?
C15 C16 C20 C19 -176.4(6) . . . . ?
O6 C19 C20 O5 -1.4(9) . . . . ?
N4 C19 C20 O5 178.5(6) . . . . ?
O6 C19 C20 C16 177.1(6) . . . . ?
N4 C19 C20 C16 -3.0(9) . . . . ?
O7 S1 C23 S1A -68.6(7) . . . . ?
C22 S1 C23 S1A 36.1(8) . . . . ?
O7 S1A C23 S1 69.1(8) . . . . ?
C22A S1A C23 S1 -33.3(17) . . . . ?
C29 N5 C25 C26 -2.7(11) . . . . ?
C24 N5 C25 C26 177.6(7) . . . . ?
N5 C25 C26 C27 0.9(12) . . . . ?
C25 C26 C27 C28 -0.2(11) . . . . ?
C25 C26 C27 C30 -178.6(7) . . . . ?
U2 O13 C28 C27 -167.8(6) . . . . ?
U2 O13 C28 C29 11.2(9) . . . . ?
C26 C27 C28 O13 180.0(7) . . . . ?
C30 C27 C28 O13 -1.6(12) . . . . ?
C26 C27 C28 C29 1.0(11) . . . . ?
C30 C27 C28 C29 179.4(6) . . . . ?
U2 O12 C29 N5 172.3(5) . . . . ?
U2 O12 C29 C28 -8.6(9) . . . . ?
C25 N5 C29 O12 -177.4(7) . . . . ?
C24 N5 C29 O12 2.3(11) . . . . ?
C25 N5 C29 C28 3.4(10) . . . . ?
C24 N5 C29 C28 -176.8(7) . . . . ?
O13 C28 C29 O12 -0.9(10) . . . . ?
C27 C28 C29 O12 178.2(7) . . . . ?
O13 C28 C29 N5 178.3(6) . . . . ?
C27 C28 C29 N5 -2.7(11) . . . . ?
C31 N6 C30 O17 -2.4(12) . . . . ?
C31 N6 C30 C27 177.1(7) . . . . ?
C28 C27 C30 O17 176.7(7) . . . . ?
C26 C27 C30 O17 -5.0(11) . . . . ?
C28 C27 C30 N6 -2.9(10) . . . . ?
C26 C27 C30 N6 175.5(7) . . . . ?
C30 N6 C31 C32 -86.3(9) . . . . ?
N6 C31 C32 C37 -73.8(9) . . . . ?
N6 C31 C32 C33 106.3(9) . . . . ?
C37 C32 C33 C34 0.0(16) . . . . ?
C31 C32 C33 C34 179.9(10) . . . . ?
C32 C33 C34 C35 -0.9(19) . . . . ?
C33 C34 C35 C36 1.1(18) . . . . ?
C34 C35 C36 C37 -0.3(16) . . . . ?
C35 C36 C37 C32 -0.7(13) . . . . ?
C35 C36 C37 N7 178.3(8) . . . . ?
C33 C32 C37 C36 0.8(12) . . . . ?
C31 C32 C37 C36 -179.1(8) . . . . ?
C33 C32 C37 N7 -178.2(8) . . . . ?
C31 C32 C37 N7 1.9(12) . . . . ?
C38 N7 C37 C36 53.6(11) . . . . ?
C38 N7 C37 C32 -127.3(8) . . . . ?
C37 N7 C38 O18 13.4(11) . . . . ?
C37 N7 C38 C39 -166.8(6) . . . . ?
O18 C38 C39 C43 175.5(6) . . . . ?
N7 C38 C39 C43 -4.3(10) . . . . ?
O18 C38 C39 C40 -7.0(10) . . . . ?
N7 C38 C39 C40 173.2(6) . . . . ?
C43 C39 C40 C41 -0.4(10) . . . . ?
C38 C39 C40 C41 -178.0(6) . . . . ?
C39 C40 C41 N8 0.5(10) . . . . ?
C42 N8 C41 C40 1.4(10) . . . . ?
C44 N8 C41 C40 -176.8(7) . . . . ?
U2 O15 C42 N8 178.4(5) . . . . ?
U2 O15 C42 C43 -2.0(8) . . . . ?
C41 N8 C42 O15 176.4(6) . . . . ?
C44 N8 C42 O15 -5.4(10) . . . . ?
C41 N8 C42 C43 -3.2(9) . . . . ?
C44 N8 C42 C43 175.0(6) . . . . ?
U2 O14 C43 C39 175.8(5) . . . . ?
U2 O14 C43 C42 -5.5(8) . . . . ?
C40 C39 C43 O14 177.3(6) . . . . ?
C38 C39 C43 O14 -5.2(11) . . . . ?
C40 C39 C43 C42 -1.4(9) . . . . ?
C38 C39 C43 C42 176.1(6) . . . . ?
O15 C42 C43 O14 4.8(9) . . . . ?
N8 C42 C43 O14 -175.6(6) . . . . ?
O15 C42 C43 C39 -176.4(6) . . . . ?
N8 C42 C43 C39 3.2(10) . . . . ?
O16 S2A C45 S2 -50.4(6) . . . . ?
C46 S2A C45 S2 57.4(5) . . . . ?
O16 S2 C45 S2A 53.6(6) . . . . ?
C46 S2 C45 S2A -57.4(5) . . . . ?
O16 S2A C46 S2 49.6(6) . . . . ?
C45 S2A C46 S2 -57.4(5) . . . . ?
O16 S2 C46 S2A -52.8(6) . . . . ?
C45 S2 C46 S2A 57.4(5) . . . . ?
