#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/61/4106149.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_4106149
loop_
_publ_author_name
'Géza Szigethy'
'Kenneth N. Raymond'
_publ_section_title
;
 Hexadentate Terephthalamide(bis-hydroxypyridinone) Ligands for Uranyl
 Chelation: Structural and Thermodynamic Consequences of Ligand
 Variation(1)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7942
_journal_page_last               7956
_journal_paper_doi               10.1021/ja201511u
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety
'C20 H20 N6 O12 U, 4.35(C4 H8 O2), 0.15(C2 H6 O S), C H4 O, 2(C4 H12 N)'
_chemical_formula_sum            'C58.7 H83.7 N8 O21.85 S0.15 U'
_chemical_formula_weight         1493.88
_chemical_name_common            'TAM(ophen-1,2-HOPO)2, uranly 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                102.075(2)
_cell_angle_beta                 95.478(3)
_cell_angle_gamma                91.560(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7996(14)
_cell_length_b                   17.047(2)
_cell_length_c                   19.030(3)
_cell_measurement_reflns_used    1648
_cell_measurement_temperature    154(2)
_cell_measurement_theta_max      18.091
_cell_measurement_theta_min      2.259
_cell_volume                     3090.9(8)
_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      154(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0917
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12833
_diffrn_reflns_theta_full        21.32
_diffrn_reflns_theta_max         21.32
_diffrn_reflns_theta_min         2.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.716
_exptl_absorpt_correction_T_max  0.9230
_exptl_absorpt_correction_T_min  0.7364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       plate
_exptl_crystal_F_000             1522
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.386
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     782
_refine_ls_number_reflns         6860
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0796P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                5437
_reflns_number_total             6860
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja201511u_si_002_2.cif
_cod_data_source_block           gs4053
_cod_original_cell_volume        3090.8(8)
_cod_original_formula_sum        'C58.70 H83.70 N8 O21.85 S0.15 U'
_cod_database_code               4106149
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 0.30317(4) 0.77090(3) 0.17170(2) 0.03076(18) Uani 1 1 d . . .
O10 O 0.1129(8) 0.9156(5) 0.4888(4) 0.055(2) Uani 1 1 d . . .
O9 O 0.1330(9) 0.5095(5) 0.3636(5) 0.065(3) Uani 1 1 d . . .
O8 O 0.4798(8) 0.7366(5) 0.0882(4) 0.057(2) Uani 1 1 d . . .
O5 O 0.1759(7) 0.8076(4) 0.2762(4) 0.0341(18) Uani 1 1 d . . .
O3 O 0.3799(7) 0.6300(4) 0.1384(4) 0.043(2) Uani 1 1 d . . .
O6 O 0.2011(7) 0.8978(4) 0.1842(4) 0.0348(18) Uani 1 1 d . . .
O4 O 0.2745(7) 0.6738(4) 0.2553(4) 0.0374(18) Uani 1 1 d . . .
O12 O 0.3819(8) 0.9860(5) -0.0782(4) 0.054(2) Uani 1 1 d . . .
O11 O 0.0562(10) 1.1334(5) 0.2256(5) 0.073(3) Uani 1 1 d . . .
O7 O 0.3363(7) 0.8556(4) 0.0794(4) 0.044(2) Uani 1 1 d . . .
O2 O 0.1572(7) 0.7270(4) 0.1153(4) 0.0406(19) Uani 1 1 d . . .
O1 O 0.4488(7) 0.8140(4) 0.2288(4) 0.0425(19) Uani 1 1 d . . .
N4 N 0.1441(9) 1.0376(5) 0.1427(5) 0.037(2) Uani 1 1 d . . .
H4 H 0.1925 0.9944 0.1381 0.045 Uiso 1 1 calc R . .
N3 N 0.1104(8) 0.7946(5) 0.4111(5) 0.036(2) Uani 1 1 d . . .
H3 H 0.1082 0.7706 0.3653 0.043 Uiso 1 1 calc R . .
N2 N 0.2089(9) 0.6393(5) 0.3767(5) 0.039(2) Uani 1 1 d . . .
H2 H 0.2487 0.6729 0.3547 0.047 Uiso 1 1 calc R . .
N5 N 0.2628(9) 0.9719(6) 0.0174(5) 0.044(2) Uani 1 1 d . . .
H5 H 0.2557 0.9435 0.0507 0.052 Uiso 1 1 calc R . .
N6 N 0.4265(9) 0.8359(6) 0.0308(5) 0.039(2) Uani 1 1 d . . .
N1 N 0.2929(9) 0.5937(5) 0.2335(5) 0.037(2) Uani 1 1 d . . .
N7 N 0.8139(9) 0.6852(6) 0.2057(6) 0.053(3) Uani 1 1 d . . .
N8 N 0.3527(10) 0.9710(6) 0.7270(5) 0.048(3) Uani 1 1 d . . .
C2 C 0.3750(13) 0.4917(7) 0.1461(7) 0.058(4) Uani 1 1 d . . .
H2A H 0.4193 0.4749 0.1036 0.069 Uiso 1 1 calc R . .
C3 C 0.3371(13) 0.4359(7) 0.1833(7) 0.058(4) Uani 1 1 d . . .
H3A H 0.3522 0.3807 0.1662 0.069 Uiso 1 1 calc R . .
C8 C 0.1755(13) 0.6237(8) 0.4987(7) 0.058(4) Uani 1 1 d . . .
H8 H 0.2121 0.5720 0.4877 0.069 Uiso 1 1 calc R . .
C18 C 0.0651(11) 1.0426(7) 0.3281(6) 0.042(3) Uani 1 1 d . . .
H18 H 0.0365 1.0962 0.3388 0.050 Uiso 1 1 calc R . .
C4 C 0.2773(12) 0.4603(7) 0.2454(7) 0.052(3) Uani 1 1 d . . .
H4A H 0.2525 0.4214 0.2716 0.062 Uiso 1 1 calc R . .
C10 C 0.0778(14) 0.7247(9) 0.5812(7) 0.065(4) Uani 1 1 d . . .
H10 H 0.0447 0.7433 0.6268 0.078 Uiso 1 1 calc R . .
C20 C 0.1024(12) 1.0661(7) 0.2092(7) 0.045(3) Uani 1 1 d . . .
C1 C 0.3505(11) 0.5725(7) 0.1689(6) 0.037(3) Uani 1 1 d . . .
C16 C 0.1510(10) 0.9327(6) 0.2446(5) 0.032(3) Uani 1 1 d . . .
C21 C 0.1176(12) 1.0702(7) 0.0794(7) 0.047(3) Uani 1 1 d . . .
C32 C 0.5014(11) 0.7716(8) 0.0367(6) 0.042(3) Uani 1 1 d . . .
C5 C 0.2520(11) 0.5384(7) 0.2710(6) 0.041(3) Uani 1 1 d . . .
C15 C 0.1436(9) 0.8837(6) 0.2965(6) 0.031(3) Uani 1 1 d . . .
C19 C 0.1092(10) 1.0116(6) 0.2602(6) 0.035(3) Uani 1 1 d . . .
C13 C 0.1079(11) 0.8766(8) 0.4270(6) 0.040(3) Uani 1 1 d . . .
C14 C 0.1033(10) 0.9176(6) 0.3645(5) 0.031(3) Uani 1 1 d . . .
C11 C 0.0720(12) 0.7705(7) 0.5310(6) 0.051(3) Uani 1 1 d . . .
H11 H 0.0362 0.8223 0.5429 0.061 Uiso 1 1 calc R . .
C28 C 0.4377(12) 0.8787(7) -0.0229(6) 0.040(3) Uani 1 1 d . . .
C25 C 0.1377(11) 1.0633(7) -0.0467(6) 0.047(3) Uani 1 1 d . . .
H25 H 0.1704 1.0381 -0.0909 0.057 Uiso 1 1 calc R . .
C26 C 0.1752(11) 1.0362(7) 0.0168(6) 0.039(3) Uani 1 1 d . . .
C17 C 0.0627(11) 0.9967(7) 0.3794(6) 0.043(3) Uani 1 1 d . . .
H17 H 0.0332 1.0189 0.4252 0.051 Uiso 1 1 calc R . .
C30 C 0.6126(12) 0.7896(8) -0.0658(6) 0.050(3) Uani 1 1 d . . .
H30 H 0.6777 0.7743 -0.0995 0.060 Uiso 1 1 calc R . .
C27 C 0.3567(12) 0.9512(7) -0.0298(7) 0.044(3) Uani 1 1 d . . .
C22 C 0.0339(12) 1.1370(7) 0.0807(7) 0.050(3) Uani 1 1 d . . .
H22 H 0.0007 1.1632 0.1244 0.060 Uiso 1 1 calc R . .
C12 C 0.1161(11) 0.7453(7) 0.4623(6) 0.038(3) Uani 1 1 d . . .
C7 C 0.1667(11) 0.6706(7) 0.4469(6) 0.037(3) Uani 1 1 d . . .
C6 C 0.1917(12) 0.5626(8) 0.3427(6) 0.045(3) Uani 1 1 d . . .
C23 C 0.0016(13) 1.1634(8) 0.0181(8) 0.055(4) Uani 1 1 d . . .
H23 H -0.0568 1.2070 0.0182 0.066 Uiso 1 1 calc R . .
C9 C 0.1327(16) 0.6507(9) 0.5646(8) 0.076(5) Uani 1 1 d . . .
H9 H 0.1407 0.6183 0.5996 0.091 Uiso 1 1 calc R . .
C24 C 0.0527(13) 1.1273(8) -0.0444(8) 0.059(4) Uani 1 1 d . . .
H24 H 0.0294 1.1464 -0.0872 0.071 Uiso 1 1 calc R . .
C31 C 0.5978(13) 0.7475(8) -0.0126(7) 0.059(4) Uani 1 1 d . . .
H31 H 0.6519 0.7028 -0.0092 0.071 Uiso 1 1 calc R . .
C29 C 0.5330(12) 0.8541(7) -0.0704(6) 0.045(3) Uani 1 1 d . . .
H29 H 0.5444 0.8825 -0.1076 0.054 Uiso 1 1 calc R . .
C33 C 0.7749(14) 0.7410(8) 0.2707(7) 0.069(4) Uani 1 1 d . . .
H33A H 0.7572 0.7108 0.3076 0.103 Uiso 1 1 calc R . .
H33B H 0.6918 0.7677 0.2577 0.103 Uiso 1 1 calc R . .
H33C H 0.8498 0.7814 0.2896 0.103 Uiso 1 1 calc R . .
C34 C 0.8372(14) 0.7346(8) 0.1522(7) 0.072(4) Uani 1 1 d . . .
H34A H 0.9098 0.7760 0.1726 0.107 Uiso 1 1 calc R . .
H34B H 0.7523 0.7603 0.1402 0.107 Uiso 1 1 calc R . .
H34C H 0.8649 0.7003 0.1083 0.107 Uiso 1 1 calc R . .
C35 C 0.7010(12) 0.6229(8) 0.1740(8) 0.071(4) Uani 1 1 d . . .
H35A H 0.6835 0.5904 0.2093 0.107 Uiso 1 1 calc R . .
H35B H 0.7285 0.5881 0.1302 0.107 Uiso 1 1 calc R . .
H35C H 0.6173 0.6494 0.1616 0.107 Uiso 1 1 calc R . .
C36 C 0.9422(12) 0.6464(8) 0.2243(8) 0.065(4) Uani 1 1 d . . .
H36A H 0.9263 0.6141 0.2600 0.097 Uiso 1 1 calc R . .
H36B H 1.0149 0.6877 0.2445 0.097 Uiso 1 1 calc R . .
H36C H 0.9699 0.6116 0.1806 0.097 Uiso 1 1 calc R . .
C40 C 0.3412(16) 0.9514(9) 0.6457(7) 0.080(5) Uani 1 1 d . . .
H40A H 0.3880 0.9019 0.6290 0.120 Uiso 1 1 calc R . .
H40B H 0.3840 0.9956 0.6285 0.120 Uiso 1 1 calc R . .
H40C H 0.2442 0.9440 0.6266 0.120 Uiso 1 1 calc R . .
C39 C 0.2839(14) 1.0465(7) 0.7509(7) 0.065(4) Uani 1 1 d . . .
H39A H 0.1868 1.0396 0.7317 0.097 Uiso 1 1 calc R . .
H39B H 0.3278 1.0897 0.7329 0.097 Uiso 1 1 calc R . .
H39C H 0.2913 1.0603 0.8038 0.097 Uiso 1 1 calc R . .
C38 C 0.4993(13) 0.9823(8) 0.7555(8) 0.070(4) Uani 1 1 d . . .
H38A H 0.5457 0.9324 0.7396 0.104 Uiso 1 1 calc R . .
H38B H 0.5071 0.9961 0.8085 0.104 Uiso 1 1 calc R . .
H38C H 0.5422 1.0257 0.7375 0.104 Uiso 1 1 calc R . .
C37 C 0.2865(13) 0.9034(7) 0.7534(7) 0.062(4) Uani 1 1 d . . .
H37A H 0.3341 0.8540 0.7375 0.092 Uiso 1 1 calc R . .
H37B H 0.1899 0.8956 0.7335 0.092 Uiso 1 1 calc R . .
H37C H 0.2925 0.9167 0.8062 0.092 Uiso 1 1 calc R . .
O15 O 0.5476(14) 0.8525(11) 0.5240(6) 0.189(9) Uani 1 1 d D . .
C45 C 0.4565(13) 0.8367(11) 0.4555(9) 0.114(7) Uani 1 1 d D . .
H45A H 0.3777 0.8002 0.4583 0.136 Uiso 1 1 calc R . .
H45B H 0.4208 0.8875 0.4456 0.136 Uiso 1 1 calc R . .
C46 C 0.5343(16) 0.8015(10) 0.4017(8) 0.102(6) Uani 1 1 d D . .
H46A H 0.4754 0.7846 0.3553 0.123 Uiso 1 1 calc R . .
H46B H 0.5766 0.7534 0.4140 0.123 Uiso 1 1 calc R . .
O16 O 0.6410(12) 0.8602(8) 0.3948(5) 0.120(5) Uani 1 1 d D . .
C47 C 0.7290(13) 0.8783(10) 0.4612(8) 0.091(5) Uani 1 1 d D . .
H47A H 0.7689 0.8287 0.4714 0.109 Uiso 1 1 calc R . .
H47B H 0.8050 0.9164 0.4578 0.109 Uiso 1 1 calc R . .
C48 C 0.6492(19) 0.9131(12) 0.5174(10) 0.154(10) Uani 1 1 d D . .
H48A H 0.6036 0.9605 0.5055 0.185 Uiso 1 1 calc R . .
H48B H 0.7086 0.9306 0.5635 0.185 Uiso 1 1 calc R . .
O13 O 0.7222(9) 0.5928(6) 0.3551(5) 0.082(3) Uani 1 1 d D . .
C41 C 0.8213(13) 0.5802(9) 0.4140(8) 0.077(4) Uani 1 1 d D . .
H41A H 0.8528 0.5248 0.4022 0.092 Uiso 1 1 calc R . .
H41B H 0.9021 0.6177 0.4185 0.092 Uiso 1 1 calc R . .
C42 C 0.7648(14) 0.5924(9) 0.4801(7) 0.078(4) Uani 1 1 d D . .
H42A H 0.7395 0.6490 0.4938 0.093 Uiso 1 1 calc R . .
H42B H 0.8344 0.5823 0.5181 0.093 Uiso 1 1 calc R . .
O14 O 0.6444(9) 0.5398(5) 0.4763(5) 0.070(3) Uani 1 1 d D . .
C43 C 0.5474(13) 0.5520(10) 0.4196(8) 0.084(5) Uani 1 1 d D . .
H43A H 0.5150 0.6073 0.4318 0.101 Uiso 1 1 calc R . .
H43B H 0.4672 0.5141 0.4150 0.101 Uiso 1 1 calc R . .
C44 C 0.6050(14) 0.5405(10) 0.3512(8) 0.093(6) Uani 1 1 d D . .
H44A H 0.6311 0.4841 0.3371 0.112 Uiso 1 1 calc R . .
H44B H 0.5348 0.5506 0.3136 0.112 Uiso 1 1 calc R . .
O110 O 0.6237(18) 0.4348(10) 0.0148(10) 0.136(6) Uiso 0.50 1 d P A 1
C111 C 0.489(2) 0.4198(12) -0.0046(11) 0.163(7) Uiso 0.50 1 d P A 1
O111 O 0.489(2) 0.4198(12) -0.0046(11) 0.163(7) Uiso 0.50 1 d P B 2
C110 C 0.6237(18) 0.4348(10) 0.0148(10) 0.136(6) Uiso 0.50 1 d P B 2
S1 S 0.618(2) 0.7168(16) 0.6976(14) 0.133(16) Uani 0.154(16) 1 d PDU C 1
C1S C 0.515(5) 0.657(3) 0.616(2) 0.04(2) Uiso 0.154(16) 1 d PD C 1
O1S O 0.5228(16) 0.7753(9) 0.7262(8) 0.164(6) Uiso 0.154(16) 1 d PDU C 1
C2S C 0.716(6) 0.774(3) 0.644(3) 0.06(3) Uiso 0.154(16) 1 d PD C 1
O131 O 0.659(2) 0.6817(14) 0.6230(13) 0.231(12) Uiso 0.846(16) 1 d PD C 2
C132 C 0.508(2) 0.6998(16) 0.6090(11) 0.140(10) Uiso 0.846(16) 1 d PD C 2
C133 C 0.464(2) 0.6976(14) 0.6774(13) 0.155(11) Uiso 0.846(16) 1 d PD C 2
O134 O 0.5228(16) 0.7753(9) 0.7262(8) 0.164(6) Uiso 0.846(16) 1 d PD C 2
C135 C 0.665(2) 0.7621(14) 0.7382(12) 0.115(8) Uiso 0.846(16) 1 d PD C 2
C136 C 0.725(3) 0.7530(18) 0.6692(15) 0.181(14) Uiso 0.846(16) 1 d PD C 2
O1A O 0.818(2) 0.4138(11) 0.1598(11) 0.108(7) Uiso 0.588(14) 1 d PDU D 1
C1A C 0.703(3) 0.353(2) 0.149(2) 0.169(17) Uiso 0.588(14) 1 d PDU D 1
C2A C 0.745(3) 0.2807(14) 0.1680(15) 0.101(10) Uiso 0.588(14) 1 d PDU D 1
O2A O 0.816(2) 0.2985(13) 0.2407(12) 0.136(9) Uiso 0.588(14) 1 d PDU D 1
C3A C 0.938(3) 0.3456(17) 0.2413(18) 0.103(10) Uiso 0.588(14) 1 d PDU D 1
C4A C 0.897(3) 0.4224(13) 0.2276(13) 0.090(9) Uiso 0.588(14) 1 d PDU D 1
O1B O 0.960(3) 0.3222(17) 0.2006(16) 0.124(11) Uiso 0.412(14) 1 d PDU D 2
C1B C 0.892(3) 0.3226(17) 0.1273(13) 0.059(9) Uiso 0.412(14) 1 d PDU D 2
C2B C 0.751(3) 0.308(2) 0.1268(16) 0.089(12) Uiso 0.412(14) 1 d PDU D 2
O2B O 0.696(3) 0.3753(18) 0.1781(17) 0.131(13) Uiso 0.412(14) 1 d PDU D 2
C3B C 0.764(3) 0.375(2) 0.2493(16) 0.110(14) Uiso 0.412(14) 1 d PDU D 2
C4B C 0.909(3) 0.389(2) 0.2493(17) 0.095(13) Uiso 0.412(14) 1 d PDU D 2
O1C O 0.8931(19) 0.5487(11) 0.0190(15) 0.084(6) Uiso 0.56(2) 1 d PDU E 1
C2C C 0.993(2) 0.5788(13) -0.0216(12) 0.062(7) Uiso 0.56(2) 1 d PDU . 1
C1C C 0.874(2) 0.4622(12) 0.0067(14) 0.075(9) Uiso 0.56(2) 1 d PDU . 1
O1D O 0.9062(18) 0.5288(12) 0.0531(12) 0.063(7) Uiso 0.44(2) 1 d PDU . 2
C1D C 0.916(4) 0.5678(17) -0.0073(12) 0.069(10) Uiso 0.44(2) 1 d PDU E 2
C2D C 0.966(2) 0.5064(14) -0.0689(13) 0.050(9) Uiso 0.44(2) 1 d PDU . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
O2 U1 O1 179.3(3) . .
O2 U1 O6 89.0(3) . .
O1 U1 O6 91.4(3) . .
O2 U1 O5 93.0(3) . .
O1 U1 O5 86.6(3) . .
O6 U1 O5 65.0(2) . .
O2 U1 O8 99.9(3) . .
O1 U1 O8 80.4(3) . .
O6 U1 O8 120.0(2) . .
O5 U1 O8 166.1(2) . .
O2 U1 O3 81.2(3) . .
O1 U1 O3 98.5(3) . .
O6 U1 O3 169.5(2) . .
O5 U1 O3 118.7(2) . .
O8 U1 O3 59.0(3) . .
O2 U1 O7 86.8(3) . .
O1 U1 O7 93.9(3) . .
O6 U1 O7 60.8(2) . .
O5 U1 O7 125.7(2) . .
O8 U1 O7 60.7(2) . .
O3 U1 O7 114.8(2) . .
O2 U1 O4 90.9(3) . .
O1 U1 O4 88.4(3) . .
O6 U1 O4 124.3(2) . .
O5 U1 O4 59.4(2) . .
O8 U1 O4 114.8(2) . .
O3 U1 O4 59.8(2) . .
O7 U1 O4 174.4(2) . .
C32 O8 U1 125.4(7) . .
C15 O5 U1 118.5(6) . .
C1 O3 U1 125.8(6) . .
C16 O6 U1 121.9(6) . .
N1 O4 U1 121.5(6) . .
N6 O7 U1 120.6(6) . .
C20 N4 C21 127.1(9) . .
C20 N4 H4 116.4 . .
C21 N4 H4 116.4 . .
C13 N3 C12 125.2(9) . .
C13 N3 H3 117.4 . .
C12 N3 H3 117.4 . .
C6 N2 C7 124.1(10) . .
C6 N2 H2 117.9 . .
C7 N2 H2 117.9 . .
C27 N5 C26 124.2(10) . .
C27 N5 H5 117.9 . .
C26 N5 H5 117.9 . .
O7 N6 C32 116.1(8) . .
O7 N6 C28 120.7(9) . .
C32 N6 C28 123.1(9) . .
O4 N1 C5 122.4(9) . .
O4 N1 C1 114.7(9) . .
C5 N1 C1 122.8(9) . .
C34 N7 C33 106.4(10) . .
C34 N7 C36 109.8(9) . .
C33 N7 C36 109.9(10) . .
C34 N7 C35 108.8(10) . .
C33 N7 C35 111.4(10) . .
C36 N7 C35 110.5(10) . .
C39 N8 C38 109.1(10) . .
C39 N8 C37 110.6(9) . .
C38 N8 C37 109.8(9) . .
C39 N8 C40 108.5(10) . .
C38 N8 C40 109.2(11) . .
C37 N8 C40 109.5(10) . .
C3 C2 C1 121.6(12) . .
C3 C2 H2A 119.2 . .
C1 C2 H2A 119.2 . .
C4 C3 C2 119.1(11) . .
C4 C3 H3A 120.4 . .
C2 C3 H3A 120.4 . .
C9 C8 C7 120.9(11) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C17 C18 C19 121.1(10) . .
C17 C18 H18 119.5 . .
C19 C18 H18 119.5 . .
C5 C4 C3 122.2(12) . .
C5 C4 H4A 118.9 . .
C3 C4 H4A 118.9 . .
C11 C10 C9 118.3(12) . .
C11 C10 H10 120.8 . .
C9 C10 H10 120.8 . .
O11 C20 N4 121.9(10) . .
O11 C20 C19 121.0(11) . .
N4 C20 C19 117.1(9) . .
O3 C1 N1 116.2(9) . .
O3 C1 C2 127.4(11) . .
N1 C1 C2 116.4(11) . .
O6 C16 C19 125.3(9) . .
O6 C16 C15 114.9(9) . .
C19 C16 C15 119.8(9) . .
C26 C21 C22 120.2(10) . .
C26 C21 N4 119.5(10) . .
C22 C21 N4 120.3(11) . .
O8 C32 N6 116.9(9) . .
O8 C32 C31 123.8(12) . .
N6 C32 C31 119.2(11) . .
C4 C5 N1 117.7(11) . .
C4 C5 C6 119.7(11) . .
N1 C5 C6 122.3(10) . .
O5 C15 C14 124.3(10) . .
O5 C15 C16 116.7(9) . .
C14 C15 C16 119.0(9) . .
C16 C19 C18 119.4(9) . .
C16 C19 C20 124.9(10) . .
C18 C19 C20 115.7(9) . .
O10 C13 N3 122.6(10) . .
O10 C13 C14 120.6(11) . .
N3 C13 C14 116.7(9) . .
C17 C14 C15 120.3(10) . .
C17 C14 C13 114.9(9) . .
C15 C14 C13 124.7(9) . .
C10 C11 C12 123.3(12) . .
C10 C11 H11 118.4 . .
C12 C11 H11 118.4 . .
C29 C28 N6 116.6(11) . .
C29 C28 C27 119.3(10) . .
N6 C28 C27 124.0(10) . .
C24 C25 C26 119.4(12) . .
C24 C25 H25 120.3 . .
C26 C25 H25 120.3 . .
C21 C26 C25 118.9(11) . .
C21 C26 N5 119.4(10) . .
C25 C26 N5 121.5(11) . .
C18 C17 C14 120.3(10) . .
C18 C17 H17 119.9 . .
C14 C17 H17 119.9 . .
C31 C30 C29 120.0(11) . .
C31 C30 H30 120.0 . .
C29 C30 H30 120.0 . .
O12 C27 N5 125.9(11) . .
O12 C27 C28 117.2(11) . .
N5 C27 C28 116.9(11) . .
C23 C22 C21 119.3(12) . .
C23 C22 H22 120.4 . .
C21 C22 H22 120.4 . .
C7 C12 C11 116.9(10) . .
C7 C12 N3 120.9(9) . .
C11 C12 N3 122.2(10) . .
C12 C7 C8 120.2(10) . .
C12 C7 N2 120.2(9) . .
C8 C7 N2 119.6(10) . .
O9 C6 N2 126.2(11) . .
O9 C6 C5 116.5(11) . .
N2 C6 C5 117.2(11) . .
C24 C23 C22 120.4(12) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C8 C9 C10 120.4(12) . .
C8 C9 H9 119.8 . .
C10 C9 H9 119.8 . .
C23 C24 C25 121.5(11) . .
C23 C24 H24 119.3 . .
C25 C24 H24 119.3 . .
C30 C31 C32 118.9(12) . .
C30 C31 H31 120.5 . .
C32 C31 H31 120.5 . .
C28 C29 C30 122.1(11) . .
C28 C29 H29 118.9 . .
C30 C29 H29 118.9 . .
N7 C33 H33A 109.5 . .
N7 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N7 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N7 C34 H34A 109.5 . .
N7 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
N7 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N7 C35 H35A 109.5 . .
N7 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
N7 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
N7 C36 H36A 109.5 . .
N7 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
N7 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
N8 C40 H40A 109.5 . .
N8 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
N8 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
N8 C39 H39A 109.5 . .
N8 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
N8 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
N8 C38 H38A 109.5 . .
N8 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
N8 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N8 C37 H37A 109.5 . .
N8 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
N8 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C48 O15 C45 105.8(13) . .
C46 C45 O15 106.9(12) . .
C46 C45 H45A 110.3 . .
O15 C45 H45A 110.3 . .
C46 C45 H45B 110.3 . .
O15 C45 H45B 110.3 . .
H45A C45 H45B 108.6 . .
C45 C46 O16 108.4(13) . .
C45 C46 H46A 110.0 . .
O16 C46 H46A 110.0 . .
C45 C46 H46B 110.0 . .
O16 C46 H46B 110.0 . .
H46A C46 H46B 108.4 . .
C47 O16 C46 107.9(11) . .
C48 C47 O16 108.1(12) . .
C48 C47 H47A 110.1 . .
O16 C47 H47A 110.1 . .
C48 C47 H47B 110.1 . .
O16 C47 H47B 110.1 . .
H47A C47 H47B 108.4 . .
C47 C48 O15 107.5(15) . .
C47 C48 H48A 110.2 . .
O15 C48 H48A 110.2 . .
C47 C48 H48B 110.2 . .
O15 C48 H48B 110.2 . .
H48A C48 H48B 108.5 . .
C44 O13 C41 108.3(10) . .
C42 C41 O13 112.1(11) . .
C42 C41 H41A 109.2 . .
O13 C41 H41A 109.2 . .
C42 C41 H41B 109.2 . .
O13 C41 H41B 109.2 . .
H41A C41 H41B 107.9 . .
C41 C42 O14 111.6(11) . .
C41 C42 H42A 109.3 . .
O14 C42 H42A 109.3 . .
C41 C42 H42B 109.3 . .
O14 C42 H42B 109.3 . .
H42A C42 H42B 108.0 . .
C43 O14 C42 108.9(9) . .
O14 C43 C44 112.1(11) . .
O14 C43 H43A 109.2 . .
C44 C43 H43A 109.2 . .
O14 C43 H43B 109.2 . .
C44 C43 H43B 109.2 . .
H43A C43 H43B 107.9 . .
O13 C44 C43 111.6(12) . .
O13 C44 H44A 109.3 . .
C43 C44 H44A 109.3 . .
O13 C44 H44B 109.3 . .
C43 C44 H44B 109.3 . .
H44A C44 H44B 108.0 . .
O1S S1 C1S 102.2(12) . .
O1S S1 C2S 101.3(12) . .
C1S S1 C2S 92.7(13) . .
C136 O131 C132 106.4(18) . .
C133 C132 O131 99.8(17) . .
O131 C136 C135 106.2(19) . .
C4A O1A C1A 113.0(18) . .
C2A C1A O1A 112(2) . .
C1A C2A O2A 109(2) . .
C3A O2A C2A 109.1(18) . .
O2A C3A C4A 107.3(18) . .
O1A C4A C3A 111.7(18) . .
C4B O1B C1B 106.2(19) . .
C2B C1B O1B 109(2) . .
C1B C2B O2B 108.7(19) . .
C3B O2B C2B 106.4(19) . .
C4B C3B O2B 109(2) . .
C3B C4B O1B 109(2) . .
C2C O1C C1C 116.0(18) . .
O1C C2C C1C 106.4(17) . 2_765
O1C C1C C2C 112.9(19) . 2_765
C2D O1D C1D 110(2) 2_765 .
O1D C1D C2D 107(2) . .
O1D C2D C1D 116(2) 2_765 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.752(7) .
U1 O1 1.752(7) .
U1 O6 2.384(6) .
U1 O5 2.428(7) .
U1 O8 2.460(7) .
U1 O3 2.508(7) .
U1 O7 2.533(7) .
U1 O4 2.551(7) .
O10 C13 1.219(12) .
O9 C6 1.214(13) .
O8 C32 1.282(12) .
O5 C15 1.330(11) .
O3 C1 1.278(12) .
O6 C16 1.324(11) .
O4 N1 1.364(10) .
O12 C27 1.235(13) .
O11 C20 1.235(13) .
O7 N6 1.339(10) .
N4 C20 1.363(14) .
N4 C21 1.434(13) .
N4 H4 0.8800 .
N3 C13 1.368(14) .
N3 C12 1.411(13) .
N3 H3 0.8800 .
N2 C6 1.330(14) .
N2 C7 1.435(13) .
N2 H2 0.8800 .
N5 C27 1.350(14) .
N5 C26 1.412(14) .
N5 H5 0.8800 .
N6 C32 1.353(14) .
N6 C28 1.384(13) .
N1 C5 1.369(13) .
N1 C1 1.385(13) .
N7 C34 1.481(14) .
N7 C33 1.483(16) .
N7 C36 1.483(14) .
N7 C35 1.503(15) .
N8 C39 1.475(14) .
N8 C38 1.479(15) .
N8 C37 1.504(14) .
N8 C40 1.505(15) .
C2 C3 1.363(16) .
C2 C1 1.390(16) .
C2 H2A 0.9500 .
C3 C4 1.360(16) .
C3 H3A 0.9500 .
C8 C9 1.353(17) .
C8 C7 1.392(15) .
C8 H8 0.9500 .
C18 C17 1.374(14) .
C18 C19 1.403(15) .
C18 H18 0.9500 .
C4 C5 1.358(15) .
C4 H4A 0.9500 .
C10 C11 1.352(16) .
C10 C9 1.372(18) .
C10 H10 0.9500 .
C20 C19 1.477(15) .
C16 C19 1.396(14) .
C16 C15 1.427(14) .
C21 C26 1.388(16) .
C21 C22 1.419(16) .
C32 C31 1.403(16) .
C5 C6 1.519(16) .
C15 C14 1.400(14) .
C13 C14 1.499(15) .
C14 C17 1.396(14) .
C11 C12 1.402(15) .
C11 H11 0.9500 .
C28 C29 1.375(15) .
C28 C27 1.509(16) .
C25 C24 1.385(17) .
C25 C26 1.403(15) .
C25 H25 0.9500 .
C17 H17 0.9500 .
C30 C31 1.375(16) .
C30 C29 1.377(16) .
C30 H30 0.9500 .
C22 C23 1.371(16) .
C22 H22 0.9500 .
C12 C7 1.364(14) .
C23 C24 1.368(18) .
C23 H23 0.9500 .
C9 H9 0.9500 .
C24 H24 0.9500 .
C31 H31 0.9500 .
C29 H29 0.9500 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
O15 C48 1.448(16) .
O15 C45 1.479(15) .
C45 C46 1.382(15) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 O16 1.462(14) .
C46 H46A 0.9900 .
C46 H46B 0.9900 .
O16 C47 1.432(13) .
C47 C48 1.424(17) .
C47 H47A 0.9900 .
C47 H47B 0.9900 .
C48 H48A 0.9900 .
C48 H48B 0.9900 .
O13 C44 1.421(13) .
O13 C41 1.466(13) .
C41 C42 1.401(15) .
C41 H41A 0.9900 .
C41 H41B 0.9900 .
C42 O14 1.449(12) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
O14 C43 1.422(12) .
C43 C44 1.445(16) .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
O110 C111 1.34(2) .
S1 O1S 1.440(10) .
S1 C1S 1.859(16) .
S1 C2S 1.867(17) .
O131 C136 1.439(18) .
O131 C132 1.528(18) .
C132 C133 1.417(18) .
C135 C136 1.466(19) .
O1A C4A 1.419(17) .
O1A C1A 1.484(19) .
C1A C2A 1.41(2) .
C2A O2A 1.458(17) .
O2A C3A 1.418(17) .
C3A C4A 1.45(2) .
O1B C4B 1.445(19) .
O1B C1B 1.492(19) .
C1B C2B 1.389(19) .
C2B O2B 1.499(19) .
O2B C3B 1.452(18) .
C3B C4B 1.44(2) .
O1C C2C 1.447(13) .
O1C C1C 1.447(13) .
C2C C1C 1.527(12) 2_765
C1C C2C 1.527(12) 2_765
O1D C2D 1.438(11) 2_765
O1D C1D 1.452(13) .
C1D C2D 1.528(15) .
C2D O1D 1.438(11) 2_765
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
O2 U1 O8 C32 76.5(9) . .
O1 U1 O8 C32 -104.2(9) . .
O6 U1 O8 C32 -18.1(10) . .
O5 U1 O8 C32 -125.6(11) . .
O3 U1 O8 C32 149.8(10) . .
O7 U1 O8 C32 -4.2(8) . .
O4 U1 O8 C32 172.1(8) . .
O2 U1 O5 C15 -102.9(7) . .
O1 U1 O5 C15 77.7(7) . .
O6 U1 O5 C15 -15.4(6) . .
O8 U1 O5 C15 98.9(11) . .
O3 U1 O5 C15 175.5(6) . .
O7 U1 O5 C15 -14.7(7) . .
O4 U1 O5 C15 167.8(7) . .
O2 U1 O3 C1 -83.6(8) . .
O1 U1 O3 C1 95.7(8) . .
O6 U1 O3 C1 -103.2(15) . .
O5 U1 O3 C1 4.9(9) . .
O8 U1 O3 C1 169.1(9) . .
O7 U1 O3 C1 -166.0(8) . .
O4 U1 O3 C1 12.6(8) . .
O2 U1 O6 C16 106.7(8) . .
O1 U1 O6 C16 -72.7(8) . .
O5 U1 O6 C16 12.9(7) . .
O8 U1 O6 C16 -152.5(7) . .
O3 U1 O6 C16 126.0(13) . .
O7 U1 O6 C16 -166.4(8) . .
O4 U1 O6 C16 16.3(8) . .
O2 U1 O4 N1 67.8(6) . .
O1 U1 O4 N1 -112.2(6) . .
O6 U1 O4 N1 157.2(6) . .
O5 U1 O4 N1 160.8(7) . .
O8 U1 O4 N1 -33.5(7) . .
O3 U1 O4 N1 -11.4(6) . .
O2 U1 O7 N6 -99.7(7) . .
O1 U1 O7 N6 80.3(7) . .
O6 U1 O7 N6 169.7(7) . .
O5 U1 O7 N6 168.9(6) . .
O8 U1 O7 N6 3.5(6) . .
O3 U1 O7 N6 -20.9(7) . .
O4 U1 O7 N6 -34(3) . .
U1 O7 N6 C32 -3.0(11) . .
U1 O7 N6 C28 175.3(7) . .
U1 O4 N1 C5 -166.6(7) . .
U1 O4 N1 C1 10.7(10) . .
C1 C2 C3 C4 -2(2) . .
C2 C3 C4 C5 1(2) . .
C21 N4 C20 O11 -13.3(18) . .
C21 N4 C20 C19 164.0(10) . .
U1 O3 C1 N1 -12.4(13) . .
U1 O3 C1 C2 170.6(9) . .
O4 N1 C1 O3 0.5(13) . .
C5 N1 C1 O3 177.9(9) . .
O4 N1 C1 C2 177.9(9) . .
C5 N1 C1 C2 -4.7(15) . .
C3 C2 C1 O3 -179.3(12) . .
C3 C2 C1 N1 3.6(17) . .
U1 O6 C16 C19 169.6(8) . .
U1 O6 C16 C15 -9.3(12) . .
C20 N4 C21 C26 176.0(11) . .
C20 N4 C21 C22 -3.5(17) . .
U1 O8 C32 N6 4.4(14) . .
U1 O8 C32 C31 -176.1(9) . .
O7 N6 C32 O8 -0.7(15) . .
C28 N6 C32 O8 -179.0(10) . .
O7 N6 C32 C31 179.8(10) . .
C28 N6 C32 C31 1.6(16) . .
C3 C4 C5 N1 -2.1(18) . .
C3 C4 C5 C6 -176.9(12) . .
O4 N1 C5 C4 -178.9(10) . .
C1 N1 C5 C4 4.0(16) . .
O4 N1 C5 C6 -4.2(15) . .
C1 N1 C5 C6 178.7(10) . .
U1 O5 C15 C14 -162.8(8) . .
U1 O5 C15 C16 17.3(11) . .
O6 C16 C15 O5 -5.6(13) . .
C19 C16 C15 O5 175.5(9) . .
O6 C16 C15 C14 174.5(9) . .
C19 C16 C15 C14 -4.5(15) . .
O6 C16 C19 C18 -176.4(10) . .
C15 C16 C19 C18 2.4(15) . .
O6 C16 C19 C20 5.8(17) . .
C15 C16 C19 C20 -175.4(10) . .
C17 C18 C19 C16 0.1(17) . .
C17 C18 C19 C20 178.0(10) . .
O11 C20 C19 C16 175.4(11) . .
N4 C20 C19 C16 -1.9(16) . .
O11 C20 C19 C18 -2.4(16) . .
N4 C20 C19 C18 -179.8(10) . .
C12 N3 C13 O10 1.3(16) . .
C12 N3 C13 C14 179.3(9) . .
O5 C15 C14 C17 -175.8(9) . .
C16 C15 C14 C17 4.1(15) . .
O5 C15 C14 C13 8.1(16) . .
C16 C15 C14 C13 -171.9(9) . .
O10 C13 C14 C17 -19.0(15) . .
N3 C13 C14 C17 162.9(9) . .
O10 C13 C14 C15 157.2(11) . .
N3 C13 C14 C15 -20.9(15) . .
C9 C10 C11 C12 2(2) . .
O7 N6 C28 C29 -179.9(9) . .
C32 N6 C28 C29 -1.7(15) . .
O7 N6 C28 C27 2.7(15) . .
C32 N6 C28 C27 -179.1(10) . .
C22 C21 C26 C25 -6.7(16) . .
N4 C21 C26 C25 173.7(9) . .
C22 C21 C26 N5 177.3(10) . .
N4 C21 C26 N5 -2.2(16) . .
C24 C25 C26 C21 4.9(16) . .
C24 C25 C26 N5 -179.3(10) . .
C27 N5 C26 C21 -158.0(11) . .
C27 N5 C26 C25 26.1(16) . .
C19 C18 C17 C14 -0.5(17) . .
C15 C14 C17 C18 -1.6(16) . .
C13 C14 C17 C18 174.8(10) . .
C26 N5 C27 O12 2.1(18) . .
C26 N5 C27 C28 -177.7(9) . .
C29 C28 C27 O12 -0.9(15) . .
N6 C28 C27 O12 176.4(10) . .
C29 C28 C27 N5 178.9(10) . .
N6 C28 C27 N5 -3.8(16) . .
C26 C21 C22 C23 5.3(17) . .
N4 C21 C22 C23 -175.1(10) . .
C10 C11 C12 C7 0.1(19) . .
C10 C11 C12 N3 -179.3(11) . .
C13 N3 C12 C7 -156.2(11) . .
C13 N3 C12 C11 23.2(16) . .
C11 C12 C7 C8 -1.4(17) . .
N3 C12 C7 C8 178.1(10) . .
C11 C12 C7 N2 177.5(10) . .
N3 C12 C7 N2 -3.0(16) . .
C9 C8 C7 C12 1(2) . .
C9 C8 C7 N2 -178.1(12) . .
C6 N2 C7 C12 -143.6(11) . .
C6 N2 C7 C8 35.3(16) . .
C7 N2 C6 O9 4.0(18) . .
C7 N2 C6 C5 -175.5(9) . .
C4 C5 C6 O9 -20.5(16) . .
N1 C5 C6 O9 165.0(10) . .
C4 C5 C6 N2 159.0(11) . .
N1 C5 C6 N2 -15.5(16) . .
C21 C22 C23 C24 -2.0(18) . .
C7 C8 C9 C10 1(2) . .
C11 C10 C9 C8 -2(2) . .
C22 C23 C24 C25 0.2(19) . .
C26 C25 C24 C23 -1.6(18) . .
C29 C30 C31 C32 -0.4(18) . .
O8 C32 C31 C30 -179.9(11) . .
N6 C32 C31 C30 -0.5(18) . .
N6 C28 C29 C30 0.8(17) . .
C27 C28 C29 C30 178.4(10) . .
C31 C30 C29 C28 0.2(18) . .
C48 O15 C45 C46 67(2) . .
O15 C45 C46 O16 -65.5(18) . .
C45 C46 O16 C47 63.8(18) . .
C46 O16 C47 C48 -62.1(19) . .
O16 C47 C48 O15 65(2) . .
C45 O15 C48 C47 -65(2) . .
C44 O13 C41 C42 -56.8(16) . .
O13 C41 C42 O14 58.0(16) . .
C41 C42 O14 C43 -56.3(15) . .
C42 O14 C43 C44 55.7(16) . .
C41 O13 C44 C43 55.6(16) . .
O14 C43 C44 O13 -57.9(17) . .
C136 O131 C132 C133 -73(2) . .
C132 O131 C136 C135 66(3) . .
C4A O1A C1A C2A -47(4) . .
O1A C1A C2A O2A 53(4) . .
C1A C2A O2A C3A -64(3) . .
C2A O2A C3A C4A 66(3) . .
C1A O1A C4A C3A 50(3) . .
O2A C3A C4A O1A -60(3) . .
C4B O1B C1B C2B -64(3) . .
O1B C1B C2B O2B 64(3) . .
C1B C2B O2B C3B -62(3) . .
C2B O2B C3B C4B 62(3) . .
O2B C3B C4B O1B -65(4) . .
C1B O1B C4B C3B 63(3) . .
C1C O1C C2C C1C -54(3) . 2_765
C2C O1C C1C C2C 57(3) . 2_765
C2D O1D C1D C2D 53(3) 2_765 .
O1D C1D C2D O1D -57(3) . 2_765
