#------------------------------------------------------------------------------
#$Date: 2015-07-05 10:36:47 +0300 (Sun, 05 Jul 2015) $
#$Revision: 140060 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/31/4513171.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_4513171
loop_
_publ_author_name
'Thangavelu, Sonia G.'
'Butcher, Ray J.'
'Cahill, Christopher L.'
_publ_section_title
;
 Role of N-Donor Sterics on the Coordination Environment and
 Dimensionality of Uranyl Thiophenedicarboxylate Coordination Polymers
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3481
_journal_paper_doi               10.1021/acs.cgd.5b00549
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C60 H36 N6 O31 S5 U4'
_chemical_formula_sum            'C60 H36 N6 O31 S5 U4'
_chemical_formula_weight         2449.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                97.970(3)
_cell_angle_beta                 100.426(2)
_cell_angle_gamma                101.314(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4850(12)
_cell_length_b                   20.759(3)
_cell_length_c                   21.698(3)
_cell_measurement_reflns_used    20026
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.461
_cell_measurement_theta_min      ?1.272
_cell_volume                     3625.1(9)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SHELXS-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  "'WINGX (Farrugia, 2013)"
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 'omega and phi scans'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'Bruker APEX CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0933
_diffrn_reflns_laue_measured_fraction_full 0.994
_diffrn_reflns_laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            53618
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         30.461
_diffrn_reflns_theta_min         1.272
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.142
_exptl_absorpt_correction_T_max  0.347
_exptl_absorpt_correction_T_min  0.269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (2013)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.244
_exptl_crystal_description       block
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.147
_refine_diff_density_max         4.857
_refine_diff_density_min         -2.575
_refine_diff_density_rms         0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         20026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0680P)²+139.2149P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1961
_refine_ls_wR_factor_ref         0.2164
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12916
_reflns_number_total             20026
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg5b00549_si_002.cif
_cod_data_source_block           compound2
_cod_depositor_comments
'Adding full bibliography for 4513170--4513176.cif.'
_cod_original_cell_volume        3625.2(9)
_cod_database_code               4513171
_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.
;
_shelx_estimated_absorpt_t_min   0.269
_shelx_estimated_absorpt_t_max   0.347
_shelxl_version_number           2013-4
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
O27 O 0.7276(13) 0.6726(6) 0.7030(6) 0.041(3) Uani 1 1 d . .
O1 O 0.3207(14) 1.3526(6) -0.1991(6) 0.043(3) Uani 1 1 d . .
O2 O 0.2134(14) 1.4494(6) -0.0746(6) 0.045(3) Uani 1 1 d . .
O26 O 0.8230(14) 0.5748(6) 0.5746(6) 0.042(3) Uani 1 1 d . .
O14 O 0.9973(16) 1.0888(6) 0.1049(7) 0.053(3) Uani 1 1 d . .
O19 O -0.3010(13) 0.7815(6) 0.3042(6) 0.044(3) Uani 1 1 d . .
O15 O 0.9468(14) 1.2241(6) 0.2104(6) 0.047(3) Uani 1 1 d . .
O23 O -0.0238(15) 0.9008(7) 0.3736(7) 0.054(3) Uani 1 1 d . .
O22 O 0.0145(16) 0.7623(7) 0.2673(6) 0.057(4) Uani 1 1 d . .
O20 O -0.0450(13) 0.7586(6) 0.3988(6) 0.046(3) Uani 1 1 d . .
O18 O -0.2352(13) 0.8495(8) 0.2405(7) 0.072(5) Uani 1 1 d . .
C15 C 0.5502(18) 1.3746(9) -0.0607(9) 0.040(4) Uani 1 1 d . .
C40 C 0.4987(19) 0.6532(9) 0.5638(8) 0.039(4) Uani 1 1 d . .
S1 S -0.6458(5) 0.7223(2) 0.2282(2) 0.0412(10) Uani 1 1 d . .
C14 C -0.575(2) 0.8186(8) 0.1701(8) 0.041(4) Uani 1 1 d . .
H14 H -0.5156 0.8563 0.1572 0.049 Uiso 1 1 calc R U
C12 C -0.797(2) 0.7348(8) 0.1681(7) 0.037(4) Uani 1 1 d . .
C13 C -0.7404(18) 0.7881(8) 0.1426(8) 0.035(3) Uani 1 1 d . .
H13 H -0.8052 0.8033 0.1096 0.042 Uiso 1 1 calc R U
C33 C -0.3406(19) 0.8067(10) 0.2551(8) 0.043(4) Uani 1 1 d . .
C35 C 0.106(2) 0.7675(9) 0.4187(8) 0.039(4) Uani 1 1 d . .
C34 C -0.5082(18) 0.7885(8) 0.2174(8) 0.034(3) Uani 1 1 d . .
C56 C 0.894(2) 0.0518(9) 0.4353(8) 0.043(4) Uani 1 1 d . .
C55 C 0.778(2) 0.0016(9) 0.4549(8) 0.044(4) Uani 1 1 d . .
N5 N 0.765(2) 0.0125(9) 0.5169(8) 0.057(4) Uani 1 1 d . .
H54 H 0.8264 0.0484 0.5432 0.068 Uiso 1 1 calc R U
C11 C -0.958(2) 0.6895(8) 0.1534(9) 0.043(4) Uani 1 1 d . .
N6 N 0.979(2) 0.1047(10) 0.4788(10) 0.070(5) Uani 1 1 d . .
H57 H 0.9620 0.1081 0.5179 0.084 Uiso 1 1 calc R U
C54 C 0.672(2) -0.0533(10) 0.4133(9) 0.048(4) Uani 1 1 d . .
H5 H 0.6746 -0.0612 0.3693 0.058 Uiso 1 1 calc R U
C2 C 0.607(2) 1.6206(10) -0.0983(12) 0.061(6) Uani 1 1 d . .
H2 H 0.6758 1.6483 -0.0607 0.073 Uiso 1 1 calc R U
C3 C 0.593(3) 1.6418(9) -0.1584(13) 0.062(6) Uani 1 1 d . .
H3 H 0.6605 1.6826 -0.1623 0.075 Uiso 1 1 calc R U
C53 C 0.563(3) -0.0966(13) 0.4384(14) 0.075(7) Uani 1 1 d . .
H51 H 0.4874 -0.1336 0.4106 0.090 Uiso 1 1 calc R U
C57 C 0.922(2) 0.0459(11) 0.3747(9) 0.052(5) Uani 1 1 d . .
H6 H 0.8637 0.0081 0.3433 0.063 Uiso 1 1 calc R U
C51 C 0.657(3) -0.0316(14) 0.5382(12) 0.071(7) Uani 1 1 d . .
H53 H 0.6493 -0.0229 0.5815 0.086 Uiso 1 1 calc R U
C58 C 1.035(3) 0.0947(16) 0.3596(12) 0.076(8) Uani 1 1 d . .
H60 H 1.0550 0.0916 0.3177 0.091 Uiso 1 1 calc R U
C60 C 1.087(3) 0.1522(12) 0.4646(17) 0.087(9) Uani 1 1 d . .
H58 H 1.1431 0.1900 0.4962 0.104 Uiso 1 1 calc R U
C52 C 0.562(3) -0.0869(13) 0.5003(15) 0.075(7) Uani 1 1 d . .
H52 H 0.4949 -0.1191 0.5172 0.089 Uiso 1 1 calc R U
C59 C 1.118(3) 0.1473(12) 0.4054(19) 0.086(10) Uani 1 1 d . .
H59 H 1.1983 0.1812 0.3961 0.103 Uiso 1 1 calc R U
OW1 O 0.410(3) 0.1685(12) 0.0715(9) 0.109(7) Uani 1 1 d . .
OW2 O 0.799(3) 0.9303(15) 0.1386(13) 0.145(10) Uani 1 1 d . .
OW3 O 0.709(3) 0.8879(12) 0.0334(11) 0.117(7) Uani 1 1 d . .
U4 U 0.77573(6) 0.62318(3) 0.64008(3) 0.02836(13) Uani 1 1 d . .
U3 U -0.00527(6) 0.83248(3) 0.31831(3) 0.02959(14) Uani 1 1 d . .
U2 U 0.97032(7) 1.15665(3) 0.15762(3) 0.03135(14) Uani 1 1 d . .
U1 U 0.26370(6) 1.40119(3) -0.13762(3) 0.03024(14) Uani 1 1 d . .
O5 O 0.4033(12) 1.3447(7) -0.0600(6) 0.051(3) Uani 1 1 d . .
O24 O 0.4778(14) 0.6054(6) 0.5931(6) 0.047(3) Uani 1 1 d . .
S5 S 0.3815(5) 0.7324(2) 0.4824(2) 0.0410(10) Uani 1 1 d . .
S3 S 1.3946(5) 0.7456(2) 0.7391(2) 0.0414(10) Uani 1 1 d . .
S2 S 0.6476(5) 1.2826(2) 0.0056(2) 0.0422(10) Uani 1 1 d . .
S4 S 0.5291(5) 0.9907(2) 0.2569(2) 0.0429(10) Uani 1 1 d . .
O6 O 0.5649(13) 1.4243(6) -0.0887(6) 0.042(3) Uani 1 1 d . .
O13 O 1.0729(13) 0.6564(5) 0.6842(6) 0.039(3) Uani 1 1 d . .
C21 C 1.7086(16) 0.8247(8) 0.7683(7) 0.030(3) Uani 1 1 d . .
O7 O 0.7912(16) 1.1901(7) 0.0716(7) 0.062(4) Uani 1 1 d . .
O11 O 1.7303(12) 0.7991(6) 0.8179(5) 0.039(3) Uani 1 1 d . .
O28 O 0.9691(12) 0.7234(6) 0.6246(5) 0.037(3) Uani 1 1 d . .
O9 O 0.6787(16) 1.1068(8) 0.1398(7) 0.069(5) Uani 1 1 d . .
O3 O -0.9706(12) 0.6358(5) 0.1778(6) 0.039(3) Uani 1 1 d . .
O12 O 1.8240(13) 0.8640(7) 0.7550(6) 0.049(3) Uani 1 1 d . .
O17 O 0.2808(13) 0.8993(7) 0.3150(6) 0.047(3) Uani 1 1 d . .
N2 N 0.6080(18) 0.5038(7) 0.6438(7) 0.040(3) Uani 1 1 d . .
O8 O 1.0526(14) 1.2390(6) 0.0869(6) 0.046(3) Uani 1 1 d . .
N1 N 0.8597(17) 0.5656(7) 0.7387(6) 0.034(3) Uani 1 1 d . .
C17 C 0.8496(19) 1.3737(9) -0.0268(8) 0.039(4) Uani 1 1 d . .
H17 H 0.8929 1.4111 -0.0444 0.046 Uiso 1 1 calc R U
N3 N 0.4090(17) 1.5190(6) -0.1496(7) 0.039(3) Uani 1 1 d . .
C25 C 1.2525(16) 0.7562(8) 0.6764(6) 0.028(3) Uani 1 1 d . .
C23 C 1.4830(19) 0.8357(9) 0.6755(8) 0.041(4) Uani 1 1 d . .
H23 H 1.5468 0.8716 0.6616 0.049 Uiso 1 1 calc R U
C18 C 0.946(2) 1.3361(9) 0.0047(8) 0.042(4) Uani 1 1 d . .
H18 H 1.0629 1.3449 0.0111 0.050 Uiso 1 1 calc R U
N4 N 0.1609(17) 1.4484(7) -0.2432(7) 0.038(3) Uani 1 1 d . .
O21 O 0.2037(13) 0.8100(7) 0.3984(7) 0.054(4) Uani 1 1 d . .
C16 C 0.6879(18) 1.3511(9) -0.0296(8) 0.038(4) Uani 1 1 d . .
C37 C 0.0871(18) 0.6813(8) 0.4923(8) 0.038(4) Uani 1 1 d . .
H37 H -0.0288 0.6727 0.4882 0.045 Uiso 1 1 calc R U
C38 C 0.1907(18) 0.6499(8) 0.5288(7) 0.035(3) Uani 1 1 d . .
H38 H 0.1518 0.6164 0.5518 0.042 Uiso 1 1 calc R U
C28 C 0.5358(18) 1.0360(9) 0.1972(9) 0.040(4) Uani 1 1 d . .
O4 O 0.0793(14) 1.2982(6) -0.1196(6) 0.043(3) Uani 1 1 d . .
C39 C 0.3538(18) 0.6717(8) 0.5287(8) 0.033(3) Uani 1 1 d . .
C31 C 0.3203(19) 0.9652(9) 0.2344(9) 0.042(4) Uani 1 1 d . .
C32 C 0.217(2) 0.9198(10) 0.2666(9) 0.049(5) Uani 1 1 d . .
O10 O 0.8288(14) 1.0747(7) 0.2175(6) 0.050(3) Uani 1 1 d . .
O16 O 0.0665(15) 0.9035(9) 0.2433(8) 0.083(6) Uani 1 1 d . .
C46 C 0.7576(19) 0.5110(8) 0.7488(8) 0.035(3) Uani 1 1 d . .
C47 C 0.780(3) 0.4892(9) 0.8074(9) 0.050(5) Uani 1 1 d . .
H47 H 0.7064 0.4515 0.8143 0.060 Uiso 1 1 calc R U
C24 C 1.3173(19) 0.8055(8) 0.6460(8) 0.037(4) Uani 1 1 d . .
H24 H 1.2582 0.8177 0.6097 0.045 Uiso 1 1 calc R U
C50 C 0.985(2) 0.5983(10) 0.7866(8) 0.043(4) Uani 1 1 d . .
H50 H 1.0541 0.6376 0.7800 0.052 Uiso 1 1 calc R U
C1 C 0.515(2) 1.5570(9) -0.0973(9) 0.046(4) Uani 1 1 d . .
H1 H 0.5277 1.5400 -0.0586 0.055 Uiso 1 1 calc R U
C20 C 0.906(2) 1.2359(9) 0.0625(8) 0.040(4) Uani 1 1 d . .
C19 C 0.853(2) 1.2849(8) 0.0256(7) 0.038(4) Uani 1 1 d . .
C45 C 0.6269(18) 0.4747(7) 0.6949(8) 0.033(3) Uani 1 1 d . .
C26 C 1.0866(18) 0.7102(8) 0.6586(7) 0.031(3) Uani 1 1 d . .
C8 C 0.090(3) 1.4837(11) -0.3612(10) 0.059(6) Uani 1 1 d . .
H8 H 0.0641 1.4963 -0.4016 0.070 Uiso 1 1 calc R U
C9 C -0.005(3) 1.4291(11) -0.3472(9) 0.056(5) Uani 1 1 d . .
H9 H -0.0974 1.4024 -0.3780 0.067 Uiso 1 1 calc R U
C5 C 0.388(2) 1.5427(8) -0.2044(9) 0.038(4) Uani 1 1 d . .
C42 C 0.402(2) 0.4059(9) 0.5876(11) 0.053(5) Uani 1 1 d . .
H42 H 0.3281 0.3824 0.5493 0.064 Uiso 1 1 calc R U
C6 C 0.255(2) 1.5030(8) -0.2568(8) 0.036(3) Uani 1 1 d . .
C10 C 0.034(2) 1.4133(10) -0.2879(8) 0.047(4) Uani 1 1 d . .
H10 H -0.0341 1.3754 -0.2784 0.057 Uiso 1 1 calc R U
C22 C 1.5434(17) 0.8078(8) 0.7267(8) 0.033(3) Uani 1 1 d . .
C41 C 0.496(2) 0.4696(9) 0.5911(10) 0.050(5) Uani 1 1 d . .
H41 H 0.4806 0.4903 0.5547 0.060 Uiso 1 1 calc R U
C7 C 0.224(3) 1.5202(10) -0.3157(9) 0.053(5) Uani 1 1 d . .
H7 H 0.2952 1.5572 -0.3251 0.064 Uiso 1 1 calc R U
C36 C 0.175(2) 0.7266(9) 0.4626(8) 0.039(4) Uani 1 1 d . .
C4 C 0.482(2) 1.6035(9) -0.2101(11) 0.056(5) Uani 1 1 d . .
H4 H 0.4694 1.6183 -0.2498 0.067 Uiso 1 1 calc R U
C27 C 0.6885(17) 1.0737(9) 0.1846(9) 0.042(4) Uani 1 1 d . .
C44 C 0.532(2) 0.4122(9) 0.6945(10) 0.051(5) Uani 1 1 d . .
H44 H 0.5453 0.3932 0.7320 0.061 Uiso 1 1 calc R U
C49 C 1.022(3) 0.5786(11) 0.8457(9) 0.054(5) Uani 1 1 d . .
H49 H 1.1160 0.6014 0.8776 0.065 Uiso 1 1 calc R U
C43 C 0.421(3) 0.3779(10) 0.6425(12) 0.063(6) Uani 1 1 d . .
H43 H 0.3562 0.3351 0.6430 0.076 Uiso 1 1 calc R U
C29 C 0.384(2) 1.0301(10) 0.1611(10) 0.055(5) Uani 1 1 d . .
H29 H 0.3632 1.0505 0.1248 0.066 Uiso 1 1 calc R U
C48 C 0.913(3) 0.5241(12) 0.8547(9) 0.060(6) Uani 1 1 d . .
H48 H 0.9294 0.5100 0.8948 0.072 Uiso 1 1 calc R U
C30 C 0.260(2) 0.9908(10) 0.1831(10) 0.054(5) Uani 1 1 d . .
H30 H 0.1466 0.9828 0.1643 0.065 Uiso 1 1 calc R U
O25 O 0.6432(13) 0.6848(6) 0.5634(6) 0.043(3) 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C33 O19 U3 93.0(9) . .
C35 O20 U3 91.9(9) . .
C33 O18 U3 94.4(9) . .
O6 C15 O5 116.7(14) . .
O6 C15 C16 123.9(13) . .
O5 C15 C16 119.4(15) . .
O6 C15 U1 60.1(8) . .
O5 C15 U1 57.5(8) . .
C16 C15 U1 170.5(13) . .
O24 C40 O25 120.5(14) . .
O24 C40 C39 119.1(14) . .
O25 C40 C39 120.4(14) . .
O24 C40 U4 60.4(8) . .
O25 C40 U4 60.3(8) . .
C39 C40 U4 175.8(13) . .
C34 S1 C12 91.5(7) . .
C34 C14 C13 113.2(13) . .
C34 C14 H14 123.4 . .
C13 C14 H14 123.4 . .
C13 C12 C11 130.4(16) . .
C13 C12 S1 111.1(13) . .
C11 C12 S1 118.5(12) . .
C12 C13 C14 112.6(15) . .
C12 C13 H13 123.7 . .
C14 C13 H13 123.7 . .
O18 C33 O19 119.3(14) . .
O18 C33 C34 119.7(14) . .
O19 C33 C34 120.9(13) . .
O18 C33 U3 59.6(8) . .
O19 C33 U3 60.4(8) . .
C34 C33 U3 173.8(14) . .
O20 C35 O21 119.5(14) . .
O20 C35 C36 121.2(15) . .
O21 C35 C36 119.2(14) . .
O20 C35 U3 62.0(8) . .
O21 C35 U3 57.9(8) . .
C36 C35 U3 170.0(13) . .
C14 C34 C33 127.5(14) . .
C14 C34 S1 111.6(11) . .
C33 C34 S1 120.9(11) . .
N6 C56 C57 119.1(19) . .
N6 C56 C55 118.1(17) . .
C57 C56 C55 122.8(18) . .
N5 C55 C54 118.9(18) . .
N5 C55 C56 117.0(17) . .
C54 C55 C56 123.9(17) . .
C51 N5 C55 120(2) . .
C51 N5 H54 119.9 . .
C55 N5 H54 119.9 . .
O4 C11 O3 121.2(15) 2_475 .
O4 C11 C12 121.9(15) 2_475 .
O3 C11 C12 116.9(17) . .
O4 C11 U1 62.9(9) 2_475 2_475
O3 C11 U1 58.4(8) . 2_475
C12 C11 U1 174.1(13) . 2_475
C60 N6 C56 122(2) . .
C60 N6 H57 119.2 . .
C56 N6 H57 119.2 . .
C55 C54 C53 118(2) . .
C55 C54 H5 121.1 . .
C53 C54 H5 121.1 . .
C1 C2 C3 117(2) . .
C1 C2 H2 121.6 . .
C3 C2 H2 121.6 . .
C4 C3 C2 120.0(17) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C52 C53 C54 121(2) . .
C52 C53 H51 119.3 . .
C54 C53 H51 119.3 . .
C58 C57 C56 120(2) . .
C58 C57 H6 120.1 . .
C56 C57 H6 120.1 . .
C52 C51 N5 122(2) . .
C52 C51 H53 119.0 . .
N5 C51 H53 119.0 . .
C59 C58 C57 119(2) . .
C59 C58 H60 120.7 . .
C57 C58 H60 120.7 . .
N6 C60 C59 121(2) . .
N6 C60 H58 119.7 . .
C59 C60 H58 119.7 . .
C53 C52 C51 119(2) . .
C53 C52 H52 120.4 . .
C51 C52 H52 120.4 . .
C58 C59 C60 120(2) . .
C58 C59 H59 119.8 . .
C60 C59 H59 119.8 . .
O27 U4 O26 178.2(5) . .
O27 U4 O13 93.8(5) . .
O26 U4 O13 86.7(5) . .
O27 U4 O25 90.3(5) . .
O26 U4 O25 88.0(5) . .
O13 U4 O25 120.5(4) . .
O27 U4 O24 83.3(5) . .
O26 U4 O24 95.9(5) . .
O13 U4 O24 172.2(4) . .
O25 U4 O24 52.5(4) . .
O27 U4 O28 89.1(5) . .
O26 U4 O28 89.8(5) . .
O13 U4 O28 53.5(3) . .
O25 U4 O28 67.2(3) . .
O24 U4 O28 119.1(3) . .
O27 U4 N2 101.9(5) . .
O26 U4 N2 79.2(5) . .
O13 U4 N2 120.5(4) . .
O25 U4 N2 116.4(4) . .
O24 U4 N2 67.2(4) . .
O28 U4 N2 168.1(4) . .
O27 U4 N1 76.6(5) . .
O26 U4 N1 105.1(5) . .
O13 U4 N1 68.6(4) . .
O25 U4 N1 165.0(4) . .
O24 U4 N1 117.5(4) . .
O28 U4 N1 119.1(4) . .
N2 U4 N1 60.5(4) . .
O27 U4 C26 91.0(5) . .
O26 U4 C26 88.7(5) . .
O13 U4 C26 27.7(4) . .
O25 U4 C26 93.0(4) . .
O24 U4 C26 144.8(4) . .
O28 U4 C26 25.9(3) . .
N2 U4 C26 147.4(4) . .
N1 U4 C26 94.6(4) . .
O27 U4 C40 85.0(5) . .
O26 U4 C40 93.7(5) . .
O13 U4 C40 146.7(4) . .
O25 U4 C40 26.5(4) . .
O24 U4 C40 26.1(4) . .
O28 U4 C40 93.2(4) . .
N2 U4 C40 92.1(5) . .
N1 U4 C40 142.0(4) . .
C26 U4 C40 119.0(4) . .
O22 U3 O23 176.7(7) . .
O22 U3 O21 87.9(6) . .
O23 U3 O21 89.5(6) . .
O22 U3 O16 90.6(7) . .
O23 U3 O16 92.5(7) . .
O21 U3 O16 121.2(4) . .
O22 U3 O18 92.2(7) . .
O23 U3 O18 90.2(6) . .
O21 U3 O18 175.1(4) . .
O16 U3 O18 63.6(4) . .
O22 U3 O19 89.2(5) . .
O23 U3 O19 90.5(5) . .
O21 U3 O19 122.8(4) . .
O16 U3 O19 116.0(4) . .
O18 U3 O19 52.4(4) . .
O22 U3 O20 87.5(6) . .
O23 U3 O20 89.3(6) . .
O21 U3 O20 52.4(4) . .
O16 U3 O20 173.4(4) . .
O18 U3 O20 122.8(4) . .
O19 U3 O20 70.4(4) . .
O22 U3 O17 92.5(5) . .
O23 U3 O17 88.5(5) . .
O21 U3 O17 69.3(4) . .
O16 U3 O17 52.1(4) . .
O18 U3 O17 115.6(4) . .
O19 U3 O17 167.9(4) . .
O20 U3 O17 121.6(4) . .
O22 U3 C35 85.6(6) . .
O23 U3 C35 91.2(6) . .
O21 U3 C35 26.4(4) . .
O16 U3 C35 147.4(4) . .
O18 U3 C35 148.7(4) . .
O19 U3 C35 96.4(4) . .
O20 U3 C35 26.1(4) . .
O17 U3 C35 95.7(4) . .
O22 U3 C33 88.4(6) . .
O23 U3 C33 92.8(6) . .
O21 U3 C33 149.2(4) . .
O16 U3 C33 89.4(4) . .
O18 U3 C33 26.0(4) . .
O19 U3 C33 26.6(4) . .
O20 U3 C33 96.9(4) . .
O17 U3 C33 141.5(4) . .
C35 U3 C33 122.8(5) . .
O22 U3 C32 91.6(6) . .
O23 U3 C32 90.7(6) . .
O21 U3 C32 95.5(5) . .
O16 U3 C32 25.8(4) . .
O18 U3 C32 89.4(4) . .
O19 U3 C32 141.7(4) . .
O20 U3 C32 147.9(4) . .
O17 U3 C32 26.3(4) . .
C35 U3 C32 121.8(5) . .
C33 U3 C32 115.2(5) . .
O15 U2 O14 179.1(6) . .
O15 U2 O9 90.3(6) . .
O14 U2 O9 90.5(6) . .
O15 U2 O7 88.8(6) . .
O14 U2 O7 91.8(6) . .
O9 U2 O7 63.9(4) . .
O15 U2 O11 90.4(5) . 2_876
O14 U2 O11 88.8(5) . 2_876
O9 U2 O11 175.2(4) . 2_876
O7 U2 O11 120.9(4) . 2_876
O15 U2 O12 88.3(5) . 2_876
O14 U2 O12 91.0(6) . 2_876
O9 U2 O12 122.6(4) . 2_876
O7 U2 O12 172.9(4) . 2_876
O11 U2 O12 52.6(4) 2_876 2_876
O15 U2 O10 91.0(5) . .
O14 U2 O10 89.2(6) . .
O9 U2 O10 52.3(4) . .
O7 U2 O10 116.2(4) . .
O11 U2 O10 122.9(4) 2_876 .
O12 U2 O10 70.4(4) 2_876 .
O15 U2 O8 87.4(5) . .
O14 U2 O8 92.6(6) . .
O9 U2 O8 116.1(4) . .
O7 U2 O8 52.2(4) . .
O11 U2 O8 68.7(4) 2_876 .
O12 U2 O8 121.2(4) 2_876 .
O10 U2 O8 168.3(4) . .
O15 U2 C21 87.4(5) . 2_876
O14 U2 C21 91.7(6) . 2_876
O9 U2 C21 148.8(4) . 2_876
O7 U2 C21 147.1(4) . 2_876
O11 U2 C21 26.5(4) 2_876 2_876
O12 U2 C21 26.2(4) 2_876 2_876
O10 U2 C21 96.6(4) . 2_876
O8 U2 C21 94.9(4) . 2_876
O15 U2 C20 84.9(6) . .
O14 U2 C20 95.4(6) . .
O9 U2 C20 90.3(5) . .
O7 U2 C20 26.6(4) . .
O11 U2 C20 94.5(4) 2_876 .
O12 U2 C20 146.4(4) 2_876 .
O10 U2 C20 142.4(4) . .
O8 U2 C20 25.9(4) . .
C21 U2 C20 120.4(4) 2_876 .
O15 U2 C27 90.0(6) . .
O14 U2 C27 90.6(6) . .
O9 U2 C27 26.0(5) . .
O7 U2 C27 89.9(5) . .
O11 U2 C27 149.2(4) 2_876 .
O12 U2 C27 96.6(4) 2_876 .
O10 U2 C27 26.3(4) . .
O8 U2 C27 142.0(4) . .
C21 U2 C27 122.8(4) 2_876 .
C20 U2 C27 116.2(5) . .
O2 U1 O1 178.0(5) . .
O2 U1 O3 85.4(5) . 2_475
O1 U1 O3 96.4(5) . 2_475
O2 U1 O5 88.4(5) . .
O1 U1 O5 89.9(5) . .
O3 U1 O5 119.7(4) 2_475 .
O2 U1 O6 95.4(5) . .
O1 U1 O6 82.7(5) . .
O3 U1 O6 171.5(3) 2_475 .
O5 U1 O6 51.9(4) . .
O2 U1 O4 90.5(5) . .
O1 U1 O4 89.8(5) . .
O3 U1 O4 53.2(4) 2_475 .
O5 U1 O4 67.0(4) . .
O6 U1 O4 118.3(4) . .
O2 U1 N3 80.1(5) . .
O1 U1 N3 99.8(5) . .
O3 U1 N3 118.7(4) 2_475 .
O5 U1 N3 119.0(4) . .
O6 U1 N3 69.7(4) . .
O4 U1 N3 168.5(4) . .
O2 U1 N4 106.8(5) . .
O1 U1 N4 74.8(5) . .
O3 U1 N4 67.6(4) 2_475 .
O5 U1 N4 164.0(5) . .
O6 U1 N4 120.0(4) . .
O4 U1 N4 116.5(4) . .
N3 U1 N4 60.8(4) . .
O2 U1 C11 88.6(5) . 2_475
O1 U1 C11 92.6(5) . 2_475
O3 U1 C11 27.2(4) 2_475 2_475
O5 U1 C11 92.9(5) . 2_475
O6 U1 C11 144.4(5) . 2_475
O4 U1 C11 26.1(4) . 2_475
N3 U1 C11 145.5(5) . 2_475
N4 U1 C11 92.3(5) . 2_475
O2 U1 C15 94.9(5) . .
O1 U1 C15 83.1(5) . .
O3 U1 C15 145.6(4) 2_475 .
O5 U1 C15 26.2(4) . .
O6 U1 C15 26.0(4) . .
O4 U1 C15 92.3(4) . .
N3 U1 C15 95.1(5) . .
N4 U1 C15 143.0(4) . .
C11 U1 C15 118.4(5) 2_475 .
C15 O5 U1 96.2(10) . .
C40 O24 U4 93.5(9) . .
C36 S5 C39 91.3(7) . .
C22 S3 C25 92.4(7) . .
C16 S2 C19 90.4(7) . .
C28 S4 C31 91.5(8) . .
C15 O6 U1 93.9(9) . .
C26 O13 U4 91.8(8) . .
O12 C21 O11 121.1(12) . .
O12 C21 C22 120.5(12) . .
O11 C21 C22 118.4(13) . .
O12 C21 U2 61.2(7) . 2_876
O11 C21 U2 60.3(7) . 2_876
C22 C21 U2 173.7(12) . 2_876
C20 O7 U2 94.4(10) . .
C21 O11 U2 93.2(8) . 2_876
C26 O28 U4 92.2(9) . .
C27 O9 U2 96.7(10) . .
C11 O3 U1 94.4(10) . 2_475
C21 O12 U2 92.5(8) . 2_876
C32 O17 U3 89.2(9) . .
C45 N2 C41 118.0(14) . .
C45 N2 U4 123.6(11) . .
C41 N2 U4 118.4(11) . .
C20 O8 U2 91.7(9) . .
C50 N1 C46 117.9(14) . .
C50 N1 U4 119.6(10) . .
C46 N1 U4 120.9(10) . .
C16 C17 C18 112.4(15) . .
C16 C17 H17 123.8 . .
C18 C17 H17 123.8 . .
C5 N3 C1 119.6(14) . .
C5 N3 U1 124.0(11) . .
C1 N3 U1 116.4(11) . .
C24 C25 C26 128.5(12) . .
C24 C25 S3 112.0(11) . .
C26 C25 S3 119.3(10) . .
C22 C23 C24 113.3(14) . .
C22 C23 H23 123.3 . .
C24 C23 H23 123.3 . .
C19 C18 C17 112.1(15) . .
C19 C18 H18 123.9 . .
C17 C18 H18 123.9 . .
C10 N4 C6 118.1(14) . .
C10 N4 U1 121.0(11) . .
C6 N4 U1 120.0(11) . .
C35 O21 U3 95.7(9) . .
C17 C16 C15 128.6(15) . .
C17 C16 S2 113.1(12) . .
C15 C16 S2 118.2(11) . .
C36 C37 C38 111.4(13) . .
C36 C37 H37 124.3 . .
C38 C37 H37 124.3 . .
C39 C38 C37 113.7(14) . .
C39 C38 H38 123.1 . .
C37 C38 H38 123.1 . .
C29 C28 C27 124.3(15) . .
C29 C28 S4 111.6(11) . .
C27 C28 S4 124.0(13) . .
C11 O4 U1 91.0(9) 2_475 .
C38 C39 C40 129.5(14) . .
C38 C39 S5 111.1(11) . .
C40 C39 S5 119.3(11) . .
C30 C31 C32 124.4(15) . .
C30 C31 S4 111.4(12) . .
C32 C31 S4 124.2(13) . .
O16 C32 O17 122.3(16) . .
O16 C32 C31 116.8(16) . .
O17 C32 C31 120.9(15) . .
O16 C32 U3 57.9(9) . .
O17 C32 U3 64.5(9) . .
C31 C32 U3 174.6(12) . .
C27 O10 U2 91.6(9) . .
C32 O16 U3 96.4(11) . .
N1 C46 C47 121.6(17) . .
N1 C46 C45 116.6(13) . .
C47 C46 C45 121.8(16) . .
C48 C47 C46 118.1(18) . .
C48 C47 H47 120.9 . .
C46 C47 H47 120.9 . .
C25 C24 C23 111.6(13) . .
C25 C24 H24 124.2 . .
C23 C24 H24 124.2 . .
N1 C50 C49 124.5(18) . .
N1 C50 H50 117.7 . .
C49 C50 H50 117.7 . .
N3 C1 C2 122.0(19) . .
N3 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
O8 C20 O7 120.2(15) . .
O8 C20 C19 123.2(15) . .
O7 C20 C19 116.4(15) . .
O8 C20 U2 62.4(8) . .
O7 C20 U2 59.0(8) . .
C19 C20 U2 165.5(13) . .
C18 C19 C20 129.7(16) . .
C18 C19 S2 112.0(12) . .
C20 C19 S2 118.3(12) . .
N2 C45 C44 121.0(17) . .
N2 C45 C46 116.1(13) . .
C44 C45 C46 122.9(15) . .
O28 C26 O13 122.4(14) . .
O28 C26 C25 122.2(13) . .
O13 C26 C25 115.3(12) . .
O28 C26 U4 62.0(8) . .
O13 C26 U4 60.5(7) . .
C25 C26 U4 173.4(10) . .
C9 C8 C7 118.7(17) . .
C9 C8 H8 120.7 . .
C7 C8 H8 120.7 . .
C8 C9 C10 119(2) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
N3 C5 C4 121.7(17) . .
N3 C5 C6 116.6(14) . .
C4 C5 C6 121.6(17) . .
C41 C42 C43 117.4(19) . .
C41 C42 H42 121.3 . .
C43 C42 H42 121.3 . .
N4 C6 C7 121.3(17) . .
N4 C6 C5 116.0(14) . .
C7 C6 C5 122.7(17) . .
N4 C10 C9 123.1(18) . .
N4 C10 H10 118.4 . .
C9 C10 H10 118.4 . .
C23 C22 C21 129.3(14) . .
C23 C22 S3 110.7(11) . .
C21 C22 S3 120.0(11) . .
N2 C41 C42 123.2(18) . .
N2 C41 H41 118.4 . .
C42 C41 H41 118.4 . .
C6 C7 C8 119.8(18) . .
C6 C7 H7 120.1 . .
C8 C7 H7 120.1 . .
C37 C36 C35 126.8(15) . .
C37 C36 S5 112.4(11) . .
C35 C36 S5 120.8(12) . .
C3 C4 C5 119.5(19) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
O9 C27 O10 119.3(13) . .
O9 C27 C28 118.6(14) . .
O10 C27 C28 122.0(15) . .
O9 C27 U2 57.3(8) . .
O10 C27 U2 62.1(8) . .
C28 C27 U2 174.7(13) . .
C43 C44 C45 121.5(18) . .
C43 C44 H44 119.3 . .
C45 C44 H44 119.3 . .
C48 C49 C50 115.8(19) . .
C48 C49 H49 122.1 . .
C50 C49 H49 122.1 . .
C44 C43 C42 118.9(18) . .
C44 C43 H43 120.6 . .
C42 C43 H43 120.6 . .
C28 C29 C30 112.6(16) . .
C28 C29 H29 123.7 . .
C30 C29 H29 123.7 . .
C49 C48 C47 122.0(17) . .
C49 C48 H48 119.0 . .
C47 C48 H48 119.0 . .
C31 C30 C29 112.8(15) . .
C31 C30 H30 123.6 . .
C29 C30 H30 123.6 . .
C40 O25 U4 93.1(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O27 U4 1.749(12) .
O1 U1 1.755(12) .
O2 U1 1.747(13) .
O26 U4 1.777(12) .
O14 U2 1.766(13) .
O19 C33 1.271(18) .
O19 U3 2.470(10) .
O15 U2 1.749(13) .
O23 U3 1.777(13) .
O22 U3 1.759(13) .
O20 C35 1.245(19) .
O20 U3 2.504(11) .
O18 C33 1.248(19) .
O18 U3 2.455(11) .
C15 O6 1.265(19) .
C15 O5 1.283(17) .
C15 C16 1.45(2) .
C15 U1 2.883(16) .
C40 O24 1.253(19) .
C40 O25 1.274(18) .
C40 C39 1.47(2) .
C40 U4 2.848(15) .
S1 C34 1.692(15) .
S1 C12 1.742(17) .
C14 C34 1.37(2) .
C14 C13 1.40(2) .
C14 H14 0.9500 .
C12 C13 1.35(2) .
C12 C11 1.45(2) .
C13 H13 0.9500 .
C33 C34 1.45(2) .
C33 U3 2.837(15) .
C35 O21 1.268(19) .
C35 C36 1.48(2) .
C35 U3 2.834(15) .
C56 N6 1.33(3) .
C56 C57 1.37(3) .
C56 C55 1.45(3) .
C55 N5 1.36(2) .
C55 C54 1.39(3) .
N5 C51 1.35(3) .
N5 H54 0.8800 .
C11 O4 1.24(2) 2_475
C11 O3 1.292(19) .
C11 U1 2.822(17) 2_475
N6 C60 1.32(3) .
N6 H57 0.8800 .
C54 C53 1.40(3) .
C54 H5 0.9500 .
C2 C1 1.40(2) .
C2 C3 1.42(3) .
C2 H2 0.9500 .
C3 C4 1.36(3) .
C3 H3 0.9500 .
C53 C52 1.33(4) .
C53 H51 0.9500 .
C57 C58 1.37(3) .
C57 H6 0.9500 .
C51 C52 1.34(4) .
C51 H53 0.9500 .
C58 C59 1.35(4) .
C58 H60 0.9500 .
C60 C59 1.35(4) .
C60 H58 0.9500 .
C52 H52 0.9500 .
C59 H59 0.9500 .
U4 O13 2.452(11) .
U4 O25 2.478(11) .
U4 O24 2.482(11) .
U4 O28 2.487(10) .
U4 N2 2.625(13) .
U4 N1 2.647(12) .
U4 C26 2.815(15) .
U3 O21 2.412(12) .
U3 O16 2.423(13) .
U3 O17 2.567(11) .
U3 C32 2.844(17) .
U2 O9 2.425(13) .
U2 O7 2.454(12) .
U2 O11 2.458(10) 2_876
U2 O12 2.479(11) 2_876
U2 O10 2.531(11) .
U2 O8 2.532(11) .
U2 C21 2.826(13) 2_876
U2 C20 2.855(16) .
U2 C27 2.862(14) .
U1 O3 2.411(10) 2_475
U1 O5 2.446(11) .
U1 O6 2.506(11) .
U1 O4 2.513(11) .
U1 N3 2.585(13) .
U1 N4 2.685(13) .
U1 C11 2.822(18) 2_475
S5 C36 1.705(17) .
S5 C39 1.725(15) .
S3 C22 1.706(15) .
S3 C25 1.715(13) .
S2 C16 1.711(16) .
S2 C19 1.710(17) .
S4 C28 1.704(17) .
S4 C31 1.705(16) .
O13 C26 1.308(18) .
C21 O12 1.250(17) .
C21 O11 1.265(17) .
C21 C22 1.471(18) .
C21 U2 2.826(13) 2_876
O7 C20 1.28(2) .
O11 U2 2.458(10) 2_876
O28 C26 1.229(16) .
O9 C27 1.26(2) .
O3 U1 2.412(10) 2_475
O12 U2 2.479(11) 2_876
O17 C32 1.26(2) .
N2 C45 1.33(2) .
N2 C41 1.35(2) .
O8 C20 1.247(19) .
N1 C50 1.34(2) .
N1 C46 1.35(2) .
C17 C16 1.35(2) .
C17 C18 1.40(2) .
C17 H17 0.9500 .
N3 C5 1.34(2) .
N3 C1 1.35(2) .
C25 C24 1.37(2) .
C25 C26 1.49(2) .
C23 C22 1.39(2) .
C23 C24 1.41(2) .
C23 H23 0.9500 .
C18 C19 1.38(2) .
C18 H18 0.9500 .
N4 C10 1.33(2) .
N4 C6 1.35(2) .
C37 C36 1.39(2) .
C37 C38 1.39(2) .
C37 H37 0.9500 .
C38 C39 1.37(2) .
C38 H38 0.9500 .
C28 C29 1.36(2) .
C28 C27 1.469(19) .
O4 C11 1.24(2) 2_475
C31 C30 1.36(2) .
C31 C32 1.49(2) .
C32 O16 1.25(2) .
O10 C27 1.268(18) .
C46 C47 1.40(2) .
C46 C45 1.46(2) .
C47 C48 1.38(3) .
C47 H47 0.9500 .
C24 H24 0.9500 .
C50 C49 1.40(2) .
C50 H50 0.9500 .
C1 H1 0.9500 .
C20 C19 1.47(2) .
C45 C44 1.39(2) .
C8 C9 1.36(3) .
C8 C7 1.38(3) .
C8 H8 0.9500 .
C9 C10 1.37(2) .
C9 H9 0.9500 .
C5 C4 1.39(2) .
C5 C6 1.47(2) .
C42 C41 1.39(2) .
C42 C43 1.39(3) .
C42 H42 0.9500 .
C6 C7 1.37(2) .
C10 H10 0.9500 .
C41 H41 0.9500 .
C7 H7 0.9500 .
C4 H4 0.9500 .
C44 C43 1.34(3) .
C44 H44 0.9500 .
C49 C48 1.37(3) .
C49 H49 0.9500 .
C43 H43 0.9500 .
C29 C30 1.39(2) .
C29 H29 0.9500 .
C48 H48 0.9500 .
C30 H30 0.9500 .
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_4
C34 S1 C12 C13 -0.5(14) . .
C34 S1 C12 C11 179.8(14) . .
C11 C12 C13 C14 -179.4(17) . .
S1 C12 C13 C14 1(2) . .
C34 C14 C13 C12 -1(2) . .
U3 O18 C33 O19 10(2) . .
U3 O18 C33 C34 -172.9(16) . .
U3 O19 C33 O18 -10(2) . .
U3 O19 C33 C34 173.0(17) . .
U3 O20 C35 O21 7.1(19) . .
U3 O20 C35 C36 -169.1(16) . .
C13 C14 C34 C33 179.2(17) . .
C13 C14 C34 S1 1(2) . .
O18 C33 C34 C14 -8(3) . .
O19 C33 C34 C14 168.8(19) . .
O18 C33 C34 S1 170.0(17) . .
O19 C33 C34 S1 -13(3) . .
C12 S1 C34 C14 -0.1(15) . .
C12 S1 C34 C33 -178.8(16) . .
N6 C56 C55 N5 0(2) . .
C57 C56 C55 N5 178.2(17) . .
N6 C56 C55 C54 174.6(18) . .
C57 C56 C55 C54 -7(3) . .
C54 C55 N5 C51 4(3) . .
C56 C55 N5 C51 178.9(17) . .
C13 C12 C11 O4 -12(3) . 2_475
S1 C12 C11 O4 167.3(14) . 2_475
C13 C12 C11 O3 168.4(18) . .
S1 C12 C11 O3 -12(2) . .
C57 C56 N6 C60 1(3) . .
C55 C56 N6 C60 180(2) . .
N5 C55 C54 C53 -3(3) . .
C56 C55 C54 C53 -177.8(18) . .
C1 C2 C3 C4 6(3) . .
C55 C54 C53 C52 -2(3) . .
N6 C56 C57 C58 -1(3) . .
C55 C56 C57 C58 -179.0(18) . .
C55 N5 C51 C52 0(3) . .
C56 C57 C58 C59 1(3) . .
C56 N6 C60 C59 -2(4) . .
C54 C53 C52 C51 6(4) . .
N5 C51 C52 C53 -6(4) . .
C57 C58 C59 C60 -1(4) . .
N6 C60 C59 C58 2(4) . .
O6 C15 O5 U1 11.1(18) . .
C16 C15 O5 U1 -169.5(15) . .
O25 C40 O24 U4 6.0(19) . .
C39 C40 O24 U4 -175.2(15) . .
O5 C15 O6 U1 -10.8(18) . .
C16 C15 O6 U1 169.8(17) . .
O12 C21 O11 U2 -7.6(18) . 2_876
C22 C21 O11 U2 173.0(13) . 2_876
O4 C11 O3 U1 -3.3(18) 2_475 2_475
C12 C11 O3 U1 175.9(13) . 2_475
O11 C21 O12 U2 7.5(17) . 2_876
C22 C21 O12 U2 -173.1(14) . 2_876
C22 S3 C25 C24 0.8(14) . .
C22 S3 C25 C26 176.1(13) . .
C16 C17 C18 C19 0(2) . .
O20 C35 O21 U3 -7.4(19) . .
C36 C35 O21 U3 168.8(15) . .
C18 C17 C16 C15 -176.8(18) . .
C18 C17 C16 S2 -1(2) . .
O6 C15 C16 C17 -3(3) . .
O5 C15 C16 C17 177.4(19) . .
O6 C15 C16 S2 -179.3(15) . .
O5 C15 C16 S2 1(3) . .
C19 S2 C16 C17 0.8(15) . .
C19 S2 C16 C15 177.4(16) . .
C36 C37 C38 C39 2(2) . .
C31 S4 C28 C29 -1.3(17) . .
C31 S4 C28 C27 -178.2(18) . .
C37 C38 C39 C40 176.4(18) . .
C37 C38 C39 S5 0(2) . .
O24 C40 C39 C38 10(3) . .
O25 C40 C39 C38 -171.6(18) . .
O24 C40 C39 S5 -174.2(14) . .
O25 C40 C39 S5 5(2) . .
C36 S5 C39 C38 -1.2(14) . .
C36 S5 C39 C40 -178.0(15) . .
C28 S4 C31 C30 0.1(18) . .
C28 S4 C31 C32 179.4(18) . .
U3 O17 C32 O16 1(2) . .
U3 O17 C32 C31 -179.2(18) . .
C30 C31 C32 O16 2(3) . .
S4 C31 C32 O16 -177.3(18) . .
C30 C31 C32 O17 -178(2) . .
S4 C31 C32 O17 3(3) . .
O17 C32 O16 U3 -1(2) . .
C31 C32 O16 U3 179.2(16) . .
C50 N1 C46 C47 1(2) . .
U4 N1 C46 C47 -164.8(12) . .
C50 N1 C46 C45 -177.2(14) . .
U4 N1 C46 C45 17.5(18) . .
N1 C46 C47 C48 -2(3) . .
C45 C46 C47 C48 176.1(16) . .
C26 C25 C24 C23 -176.3(16) . .
S3 C25 C24 C23 -1.6(19) . .
C22 C23 C24 C25 2(2) . .
C46 N1 C50 C49 2(3) . .
U4 N1 C50 C49 167.9(15) . .
C5 N3 C1 C2 -1(3) . .
U1 N3 C1 C2 177.1(14) . .
C3 C2 C1 N3 -4(3) . .
U2 O8 C20 O7 -12.1(19) . .
U2 O8 C20 C19 164.5(16) . .
U2 O7 C20 O8 13(2) . .
U2 O7 C20 C19 -164.3(14) . .
C17 C18 C19 C20 -177.3(18) . .
C17 C18 C19 S2 1(2) . .
O8 C20 C19 C18 8(3) . .
O7 C20 C19 C18 -175.2(19) . .
U2 C20 C19 C18 117(5) . .
O8 C20 C19 S2 -169.7(15) . .
O7 C20 C19 S2 7(2) . .
U2 C20 C19 S2 -61(5) . .
C16 S2 C19 C18 -0.8(15) . .
C16 S2 C19 C20 177.4(15) . .
C41 N2 C45 C44 -2(2) . .
U4 N2 C45 C44 178.3(12) . .
C41 N2 C45 C46 175.4(15) . .
U4 N2 C45 C46 -4.6(19) . .
N1 C46 C45 N2 -8(2) . .
C47 C46 C45 N2 173.8(15) . .
N1 C46 C45 C44 168.5(15) . .
C47 C46 C45 C44 -9(2) . .
U4 O28 C26 O13 2.5(16) . .
U4 O28 C26 C25 -174.0(13) . .
U4 O13 C26 O28 -2.6(16) . .
U4 O13 C26 C25 174.2(12) . .
C24 C25 C26 O28 -22(3) . .
S3 C25 C26 O28 163.4(13) . .
C24 C25 C26 O13 161.0(16) . .
S3 C25 C26 O13 -13.4(19) . .
C7 C8 C9 C10 1(3) . .
C1 N3 C5 C4 5(3) . .
U1 N3 C5 C4 -173.0(13) . .
C1 N3 C5 C6 -171.8(15) . .
U1 N3 C5 C6 10.4(19) . .
C10 N4 C6 C7 -3(3) . .
U1 N4 C6 C7 166.4(13) . .
C10 N4 C6 C5 176.2(15) . .
U1 N4 C6 C5 -14.9(19) . .
N3 C5 C6 N4 4(2) . .
C4 C5 C6 N4 -173.0(16) . .
N3 C5 C6 C7 -177.8(16) . .
C4 C5 C6 C7 6(3) . .
C6 N4 C10 C9 1(3) . .
U1 N4 C10 C9 -167.8(15) . .
C8 C9 C10 N4 -1(3) . .
C24 C23 C22 C21 179.0(16) . .
C24 C23 C22 S3 -1(2) . .
O12 C21 C22 C23 -9(3) . .
O11 C21 C22 C23 170.2(18) . .
O12 C21 C22 S3 170.9(14) . .
O11 C21 C22 S3 -10(2) . .
C25 S3 C22 C23 0.2(14) . .
C25 S3 C22 C21 -179.9(13) . .
C45 N2 C41 C42 -1(3) . .
U4 N2 C41 C42 179.2(15) . .
C43 C42 C41 N2 3(3) . .
N4 C6 C7 C8 4(3) . .
C5 C6 C7 C8 -175.1(17) . .
C9 C8 C7 C6 -3(3) . .
C38 C37 C36 C35 178.1(17) . .
C38 C37 C36 S5 -2(2) . .
O20 C35 C36 C37 -8(3) . .
O21 C35 C36 C37 175.6(19) . .
U3 C35 C36 C37 -114(6) . .
O20 C35 C36 S5 172.4(14) . .
O21 C35 C36 S5 -4(3) . .
U3 C35 C36 S5 67(7) . .
C39 S5 C36 C37 2.1(15) . .
C39 S5 C36 C35 -178.4(16) . .
C2 C3 C4 C5 -2(3) . .
N3 C5 C4 C3 -3(3) . .
C6 C5 C4 C3 173.3(17) . .
U2 O9 C27 O10 -3(2) . .
U2 O9 C27 C28 176.1(15) . .
U2 O10 C27 O9 3(2) . .
U2 O10 C27 C28 -176.2(17) . .
C29 C28 C27 O9 5(3) . .
S4 C28 C27 O9 -178.5(16) . .
C29 C28 C27 O10 -176(2) . .
S4 C28 C27 O10 1(3) . .
N2 C45 C44 C43 2(3) . .
C46 C45 C44 C43 -174.9(18) . .
N1 C50 C49 C48 -4(3) . .
C45 C44 C43 C42 0(3) . .
C41 C42 C43 C44 -3(3) . .
C27 C28 C29 C30 179(2) . .
S4 C28 C29 C30 2(3) . .
C50 C49 C48 C47 3(3) . .
C46 C47 C48 C49 0(3) . .
C32 C31 C30 C29 -178(2) . .
S4 C31 C30 C29 1(3) . .
C28 C29 C30 C31 -2(3) . .
O24 C40 O25 U4 -6.0(19) . .
C39 C40 O25 U4 175.2(15) . .
