#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/36/7003683.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_7003683
loop_
_publ_author_name
'Melfi, Patricia J.'
'Camiolo, Salvatore'
'Lee, Jeong Tae'
'Ali, Mehnaaz F.'
'McDevitt, John T.'
'Lynch, Vincent M.'
'Sessler, Jonathan L.'
_publ_section_title
;
 Immobilization of a hexaphyrin(1.0.1.0.0.0) derivative onto a
 tentagel-amino resin and its use in uranyl cation detection
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              1538
_journal_page_last               1540
_journal_paper_doi               10.1039/b718627d
_journal_year                    2008
_chemical_formula_moiety         '5 C48 H54 N6 O4 U O2, C6 H14'
_chemical_formula_sum            'C123 H142 N15 O15 U2.5'
_chemical_formula_weight         2665.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.662(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   40.592(2)
_cell_length_b                   16.1043(6)
_cell_length_c                   17.9271(6)
_cell_measurement_reflns_used    15170
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     11680.3(8)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.1038
_diffrn_reflns_av_sigmaI/netI    0.2011
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24946
_diffrn_reflns_theta_full        23.75
_diffrn_reflns_theta_max         23.75
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    3.528
_exptl_absorpt_correction_T_max  0.872
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'Xprep, Shelxltl/Plus, Siemens Analytical'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       laths
_exptl_crystal_F_000             5340
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.808
_refine_diff_density_min         -1.426
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.517
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1366
_refine_ls_number_reflns         17431
_refine_ls_number_restraints     942
_refine_ls_restrained_S_all      1.524
_refine_ls_R_factor_all          0.2297
_refine_ls_R_factor_gt           0.1031
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0200P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1559
_reflns_number_gt                8211
_reflns_number_total             17431
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718627d.txt
_cod_data_source_block           8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
'/home/saulius/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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2/c
_cod_original_formula_sum        'C123 H142 N15 O15 U2.50'
_cod_database_code               7003683
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.106460(14) 0.84974(5) 0.29708(3) 0.0584(2) Uani 1 1 d . . .
U2 U 0.302913(14) 0.72384(4) 0.34706(3) 0.0538(2) Uani 1 1 d . . .
U3 U 0.5000 0.62766(7) 0.2500 0.0675(4) Uani 1 2 d S . .
O1 O 0.0774(2) 0.8110(6) 0.3543(5) 0.059(3) Uani 1 1 d U . .
O2 O 0.1364(2) 0.8865(6) 0.2389(4) 0.050(3) Uani 1 1 d U . .
N1 N 0.0721(3) 0.7535(9) 0.2009(7) 0.066(4) Uani 1 1 d U . .
N2 N 0.0579(3) 0.9264(8) 0.2090(6) 0.046(3) Uani 1 1 d U . .
N3 N 0.0949(3) 1.0029(9) 0.3067(7) 0.057(4) Uani 1 1 d U . .
N4 N 0.1255(3) 0.9340(9) 0.4138(7) 0.056(4) Uani 1 1 d U . .
N5 N 0.1535(3) 0.7923(8) 0.3978(6) 0.054(4) Uani 1 1 d U . .
N6 N 0.1324(3) 0.7083(8) 0.2615(6) 0.060(4) Uani 1 1 d U . .
C1 C 0.0830(4) 0.6768(11) 0.1897(8) 0.056(5) Uani 1 1 d U . .
C2 C 0.0576(5) 0.6186(12) 0.1661(9) 0.073(5) Uani 1 1 d U . .
C3 C 0.0291(4) 0.6624(11) 0.1633(8) 0.054(5) Uani 1 1 d U . .
C4 C 0.0369(4) 0.7460(11) 0.1822(8) 0.050(5) Uani 1 1 d U . .
C5 C 0.0183(4) 0.8176(12) 0.1714(8) 0.064(5) Uani 1 1 d U . .
H5 H -0.0043 0.8081 0.1563 0.076 Uiso 1 1 d R . .
C6 C 0.0274(4) 0.8981(12) 0.1766(8) 0.049(4) Uani 1 1 d U . .
C7 C 0.0083(4) 0.9693(11) 0.1467(8) 0.056(5) Uani 1 1 d U . .
C8 C 0.0259(4) 1.0372(11) 0.1629(8) 0.052(5) Uani 1 1 d U . .
C9 C 0.0567(3) 1.0088(11) 0.2037(8) 0.042(4) Uani 1 1 d U . .
C10 C 0.0803(4) 1.0550(12) 0.2503(9) 0.060(5) Uani 1 1 d U . .
C11 C 0.0867(4) 1.1368(12) 0.2672(9) 0.062(5) Uani 1 1 d U . .
C12 C 0.1036(3) 1.1434(11) 0.3383(8) 0.050(4) Uani 1 1 d U . .
C13 C 0.1067(3) 1.0570(11) 0.3603(9) 0.045(4) Uani 1 1 d U . .
C14 C 0.1199(3) 1.0116(11) 0.4264(9) 0.043(4) Uani 1 1 d U . .
C15 C 0.1248(3) 1.0325(11) 0.5064(9) 0.046(4) Uani 1 1 d U . .
C16 C 0.1368(3) 0.9629(11) 0.5353(8) 0.047(4) Uani 1 1 d U . .
C17 C 0.1394(3) 0.8980(11) 0.4784(9) 0.052(5) Uani 1 1 d U . .
C18 C 0.1552(3) 0.8242(10) 0.4682(8) 0.046(4) Uani 1 1 d U . .
C19 C 0.1805(4) 0.7766(11) 0.5156(8) 0.057(5) Uani 1 1 d U . .
C20 C 0.1943(3) 0.7251(10) 0.4693(8) 0.052(4) Uani 1 1 d U . .
C21 C 0.1778(4) 0.7371(10) 0.3960(8) 0.049(4) Uani 1 1 d U . .
C22 C 0.1856(3) 0.6906(9) 0.3328(8) 0.053(5) Uani 1 1 d U . .
H22 H 0.2071 0.6671 0.3343 0.064 Uiso 1 1 d R . .
C23 C 0.1653(4) 0.6799(10) 0.2685(8) 0.054(5) Uani 1 1 d U . .
C24 C 0.1713(4) 0.6252(10) 0.2094(9) 0.057(5) Uani 1 1 d U . .
C25 C 0.1416(4) 0.6115(10) 0.1672(9) 0.064(5) Uani 1 1 d U . .
C26 C 0.1192(4) 0.6634(10) 0.2052(9) 0.054(5) Uani 1 1 d U . .
C27 C 0.0584(4) 0.5291(8) 0.1638(8) 0.084(6) Uani 1 1 d DU . .
H27C H 0.0424 0.5072 0.1977 0.101 Uiso 1 1 d R . .
H27D H 0.0808 0.5122 0.1844 0.101 Uiso 1 1 d R . .
C28 C 0.0518(4) 0.4893(8) 0.0869(7) 0.114(7) Uani 1 1 d DU . .
H28C H 0.0275 0.4869 0.0747 0.137 Uiso 1 1 d R . .
H28D H 0.0612 0.5242 0.0485 0.137 Uiso 1 1 d R . .
C29 C 0.0660(4) 0.4042(8) 0.0829(7) 0.181(12) Uani 1 1 d DU . .
C30 C 0.0821(5) 0.3009(12) 0.0009(10) 0.199(12) Uani 1 1 d DU . .
H30A H 0.1037 0.3102 0.0284 0.298 Uiso 1 1 d R . .
H30B H 0.0847 0.3009 -0.0530 0.298 Uiso 1 1 d R . .
H30C H 0.0732 0.2473 0.0155 0.298 Uiso 1 1 d R . .
O3 O 0.0897(4) 0.3827(8) 0.1237(7) 0.203(8) Uani 1 1 d DU . .
O4 O 0.0599(4) 0.3683(9) 0.0164(7) 0.201(8) Uani 1 1 d DU . .
C31 C -0.0056(4) 0.6341(10) 0.1426(8) 0.086(6) Uani 1 1 d U . .
H31A H -0.0102 0.6358 0.0881 0.130 Uiso 1 1 d R . .
H31B H -0.0209 0.6710 0.1660 0.130 Uiso 1 1 d R . .
H31C H -0.0083 0.5772 0.1604 0.130 Uiso 1 1 d R . .
C32 C -0.0260(3) 0.9611(9) 0.1126(8) 0.055(5) Uani 1 1 d U . .
H32A H -0.0355 1.0175 0.1067 0.066 Uiso 1 1 d R . .
H32B H -0.0392 0.9301 0.1473 0.066 Uiso 1 1 d R . .
C33 C -0.0294(3) 0.9181(9) 0.0384(8) 0.067(5) Uani 1 1 d U . .
H33A H -0.0176 0.9503 0.0026 0.100 Uiso 1 1 d R . .
H33B H -0.0528 0.9139 0.0205 0.100 Uiso 1 1 d R . .
H33C H -0.0199 0.8623 0.0434 0.100 Uiso 1 1 d R . .
C34 C 0.0156(3) 1.1254(10) 0.1474(8) 0.069(5) Uani 1 1 d U . .
H34A H -0.0081 1.1274 0.1311 0.103 Uiso 1 1 d R . .
H34B H 0.0282 1.1498 0.1086 0.103 Uiso 1 1 d R . .
H34C H 0.0197 1.1569 0.1939 0.103 Uiso 1 1 d R . .
C35 C 0.0816(4) 1.2128(10) 0.2141(8) 0.088(6) Uani 1 1 d U . .
H35A H 0.0851 1.1946 0.1632 0.131 Uiso 1 1 d R . .
H35B H 0.0971 1.2575 0.2290 0.131 Uiso 1 1 d R . .
H35C H 0.0589 1.2331 0.2155 0.131 Uiso 1 1 d R . .
C36 C 0.1152(3) 1.2209(10) 0.3757(8) 0.061(5) Uani 1 1 d U . .
H36A H 0.1080 1.2230 0.4271 0.074 Uiso 1 1 d R . .
H36B H 0.1058 1.2697 0.3479 0.074 Uiso 1 1 d R . .
C37 C 0.1538(4) 1.2230(10) 0.3804(8) 0.085(6) Uani 1 1 d U . .
H37A H 0.1631 1.1775 0.4116 0.128 Uiso 1 1 d R . .
H37B H 0.1616 1.2762 0.4017 0.128 Uiso 1 1 d R . .
H37C H 0.1609 1.2173 0.3296 0.128 Uiso 1 1 d R . .
C38 C 0.1151(3) 1.1109(9) 0.5431(8) 0.054(5) Uani 1 1 d U . .
H38A H 0.1276 1.1582 0.5242 0.064 Uiso 1 1 d R . .
H38B H 0.1213 1.1061 0.5975 0.064 Uiso 1 1 d R . .
C39 C 0.0775(3) 1.1318(9) 0.5296(7) 0.052(4) Uani 1 1 d U . .
H39A H 0.0713 1.1398 0.4761 0.078 Uiso 1 1 d R . .
H39B H 0.0728 1.1826 0.5569 0.078 Uiso 1 1 d R . .
H39C H 0.0648 1.0856 0.5483 0.078 Uiso 1 1 d R . .
C40 C 0.1441(3) 0.9485(10) 0.6198(7) 0.073(5) Uani 1 1 d U . .
H40A H 0.1675 0.9575 0.6354 0.109 Uiso 1 1 d R . .
H40B H 0.1380 0.8912 0.6312 0.109 Uiso 1 1 d R . .
H40C H 0.1306 0.9870 0.6468 0.109 Uiso 1 1 d R . .
C41 C 0.1901(4) 0.7894(10) 0.5993(7) 0.078(5) Uani 1 1 d U . .
H41A H 0.1715 0.7746 0.6281 0.117 Uiso 1 1 d R . .
H41B H 0.1962 0.8475 0.6091 0.117 Uiso 1 1 d R . .
H41C H 0.2090 0.7535 0.6141 0.117 Uiso 1 1 d R . .
C42 C 0.2201(3) 0.6620(9) 0.4901(8) 0.055(5) Uani 1 1 d U . .
H42A H 0.2341 0.6824 0.5340 0.066 Uiso 1 1 d R . .
H42B H 0.2343 0.6551 0.4483 0.066 Uiso 1 1 d R . .
C43 C 0.2052(4) 0.5767(10) 0.5079(9) 0.089(6) Uani 1 1 d U . .
H43A H 0.1920 0.5824 0.5510 0.133 Uiso 1 1 d R . .
H43B H 0.2233 0.5374 0.5200 0.133 Uiso 1 1 d R . .
H43C H 0.1912 0.5561 0.4648 0.133 Uiso 1 1 d R . .
C44 C 0.2040(4) 0.5911(10) 0.1943(8) 0.072(5) Uani 1 1 d U . .
H44A H 0.2021 0.5308 0.1884 0.108 Uiso 1 1 d R . .
H44B H 0.2201 0.6038 0.2366 0.108 Uiso 1 1 d R . .
H44C H 0.2115 0.6154 0.1485 0.108 Uiso 1 1 d R . .
C45 C 0.1370(4) 0.5576(10) 0.0964(6) 0.082(6) Uani 1 1 d DU . .
H45C H 0.1570 0.5230 0.0925 0.099 Uiso 1 1 d R . .
H45D H 0.1180 0.5197 0.0995 0.099 Uiso 1 1 d R . .
C46 C 0.1327(4) 0.6134(7) 0.0279(7) 0.118(7) Uani 1 1 d DU . .
H46C H 0.1127 0.6480 0.0323 0.142 Uiso 1 1 d R . .
H46D H 0.1517 0.6515 0.0254 0.142 Uiso 1 1 d R . .
C47 C 0.1278(4) 0.5691(8) -0.0444(6) 0.118(8) Uani 1 1 d DU . .
C48 C 0.1087(5) 0.4524(10) -0.1125(9) 0.177 Uiso 1 1 d D . .
H48A H 0.0864 0.4287 -0.1183 0.177 Uiso 1 1 d R . .
H48B H 0.1250 0.4075 -0.1116 0.177 Uiso 1 1 d R . .
H48C H 0.1118 0.4897 -0.1545 0.177 Uiso 1 1 d R . .
O5 O 0.1449(4) 0.5801(10) -0.0955(8) 0.244(10) Uani 1 1 d DU . .
O6 O 0.1103(3) 0.4990(8) -0.0422(7) 0.177(6) Uani 1 1 d DU . .
O1A O 0.2701(2) 0.6524(6) 0.3290(5) 0.053(3) Uani 1 1 d U . .
O2A O 0.3360(2) 0.7953(6) 0.3651(5) 0.057(3) Uani 1 1 d U . .
O3A O 0.2748(3) 0.6632(8) -0.1015(6) 0.141(5) Uani 1 1 d DU . .
O4A O 0.2293(3) 0.5916(9) -0.0893(7) 0.191(7) Uani 1 1 d DU . .
O5A O 0.3643(3) 0.8843(8) -0.1360(7) 0.155(6) Uani 1 1 d DU . .
O6A O 0.3176(2) 0.9268(7) -0.0928(6) 0.103(4) Uani 1 1 d DU . .
N1A N 0.2728(3) 0.7993(7) 0.2278(6) 0.050(4) Uani 1 1 d U . .
N2A N 0.2598(3) 0.8448(7) 0.3775(6) 0.049(3) Uani 1 1 d U . .
N3A N 0.2917(3) 0.7594(8) 0.4794(6) 0.051(4) Uani 1 1 d U . .
N4A N 0.3186(3) 0.6238(8) 0.4569(6) 0.049(4) Uani 1 1 d U . .
N5A N 0.3453(3) 0.5967(7) 0.3333(6) 0.042(3) Uani 1 1 d U . .
N6A N 0.3301(3) 0.7156(8) 0.2167(6) 0.056(4) Uani 1 1 d U . .
C1A C 0.2833(4) 0.7816(10) 0.1601(8) 0.054(4) Uani 1 1 d U . .
C2A C 0.2581(4) 0.7938(10) 0.0998(8) 0.054(5) Uani 1 1 d U . .
C3A C 0.2310(3) 0.8109(9) 0.1350(8) 0.046(4) Uani 1 1 d U . .
C4A C 0.2398(4) 0.8202(10) 0.2163(8) 0.053(5) Uani 1 1 d U . .
C5A C 0.2224(3) 0.8638(9) 0.2660(8) 0.057(5) Uani 1 1 d U . .
H5A H 0.2004 0.8794 0.2499 0.068 Uiso 1 1 d R . .
C6A C 0.2340(4) 0.8865(10) 0.3399(9) 0.052(5) Uani 1 1 d U . .
C7A C 0.2208(4) 0.9494(10) 0.3819(9) 0.053(5) Uani 1 1 d U . .
C8A C 0.2382(4) 0.9488(10) 0.4473(9) 0.054(5) Uani 1 1 d U . .
C9A C 0.2602(3) 0.8802(10) 0.4450(9) 0.046(4) Uani 1 1 d U . .
C10A C 0.2811(3) 0.8367(11) 0.5016(8) 0.051(4) Uani 1 1 d U . .
C11A C 0.2900(4) 0.8483(12) 0.5822(9) 0.069(5) Uani 1 1 d U . .
C12A C 0.3019(4) 0.7744(13) 0.6043(10) 0.076(5) Uani 1 1 d U . .
C13A C 0.3041(3) 0.7175(11) 0.5433(8) 0.044(4) Uani 1 1 d U . .
C14A C 0.3131(3) 0.6374(11) 0.5296(8) 0.045(4) Uani 1 1 d U . .
C15A C 0.3195(3) 0.5644(11) 0.5696(8) 0.045(4) Uani 1 1 d U . .
C16A C 0.3288(3) 0.5040(11) 0.5224(8) 0.045(4) Uani 1 1 d U . .
C17A C 0.3301(3) 0.5468(10) 0.4500(9) 0.046(4) Uani 1 1 d U . .
C18A C 0.3444(3) 0.5291(10) 0.3807(9) 0.048(4) Uani 1 1 d U . .
C19A C 0.3669(4) 0.4670(10) 0.3605(8) 0.050(4) Uani 1 1 d U . .
C20A C 0.3830(3) 0.5003(10) 0.3037(8) 0.047(4) Uani 1 1 d U . .
C21A C 0.3700(4) 0.5807(10) 0.2859(8) 0.046(4) Uani 1 1 d U . .
C22A C 0.3795(3) 0.6331(10) 0.2325(8) 0.047(4) Uani 1 1 d U . .
H22A H 0.4008 0.6241 0.2152 0.056 Uiso 1 1 d R . .
C23A C 0.3626(4) 0.6993(10) 0.2014(8) 0.045(4) Uani 1 1 d U . .
C24A C 0.3707(3) 0.7465(9) 0.1360(8) 0.049(4) Uani 1 1 d U . .
C25A C 0.3428(4) 0.7853(10) 0.1086(8) 0.048(4) Uani 1 1 d U . .
C26A C 0.3187(4) 0.7640(10) 0.1578(9) 0.062(5) Uani 1 1 d U . .
C27A C 0.2597(3) 0.7711(7) 0.0217(6) 0.061(5) Uani 1 1 d DU . .
H27A H 0.2827 0.7751 0.0076 0.073 Uiso 1 1 d R . .
H27B H 0.2459 0.8095 -0.0108 0.073 Uiso 1 1 d R . .
C28A C 0.2471(3) 0.6834(7) 0.0082(5) 0.077(6) Uani 1 1 d DU . .
H28A H 0.2594 0.6462 0.0445 0.093 Uiso 1 1 d R . .
H28B H 0.2234 0.6810 0.0182 0.093 Uiso 1 1 d R . .
C29A C 0.2505(3) 0.6519(9) -0.0688(7) 0.107(7) Uani 1 1 d DU . .
C30A C 0.2340(5) 0.5516(12) -0.1598(10) 0.231(14) Uani 1 1 d DU . .
H30D H 0.2294 0.5923 -0.2000 0.346 Uiso 1 1 d R . .
H30E H 0.2187 0.5047 -0.1675 0.346 Uiso 1 1 d R . .
H30F H 0.2568 0.5318 -0.1603 0.346 Uiso 1 1 d R . .
C31A C 0.1950(3) 0.8254(9) 0.1028(7) 0.059(5) Uani 1 1 d U . .
H31D H 0.1937 0.8175 0.0485 0.088 Uiso 1 1 d R . .
H31E H 0.1885 0.8823 0.1141 0.088 Uiso 1 1 d R . .
H31F H 0.1802 0.7861 0.1250 0.088 Uiso 1 1 d R . .
C32A C 0.1961(4) 1.0093(10) 0.3486(8) 0.071(5) Uani 1 1 d U . .
H32C H 0.1851 1.0360 0.3897 0.086 Uiso 1 1 d R . .
H32D H 0.1791 0.9781 0.3171 0.086 Uiso 1 1 d R . .
C33A C 0.2111(4) 1.0765(10) 0.3007(8) 0.083(6) Uani 1 1 d U . .
H33D H 0.2245 1.1142 0.3334 0.124 Uiso 1 1 d R . .
H33E H 0.1934 1.1080 0.2730 0.124 Uiso 1 1 d R . .
H33F H 0.2250 1.0502 0.2653 0.124 Uiso 1 1 d R . .
C34A C 0.2305(4) 1.0022(10) 0.5108(8) 0.081(6) Uani 1 1 d U . .
H34D H 0.2101 1.0328 0.4970 0.121 Uiso 1 1 d R . .
H34E H 0.2486 1.0416 0.5227 0.121 Uiso 1 1 d R . .
H34F H 0.2276 0.9676 0.5547 0.121 Uiso 1 1 d R . .
C35A C 0.2879(4) 0.9296(10) 0.6266(8) 0.088(6) Uani 1 1 d U . .
H35D H 0.2668 0.9338 0.6495 0.132 Uiso 1 1 d R . .
H35E H 0.2900 0.9763 0.5922 0.132 Uiso 1 1 d R . .
H35F H 0.3062 0.9310 0.6658 0.132 Uiso 1 1 d R . .
C36A C 0.3184(4) 0.7616(11) 0.6841(8) 0.084(6) Uani 1 1 d U . .
H36C H 0.3331 0.7126 0.6851 0.100 Uiso 1 1 d R . .
H36D H 0.3321 0.8108 0.6987 0.100 Uiso 1 1 d R . .
C37A C 0.2934(4) 0.7473(11) 0.7393(9) 0.114(7) Uani 1 1 d U . .
H37D H 0.2787 0.7956 0.7382 0.171 Uiso 1 1 d R . .
H37E H 0.3046 0.7412 0.7896 0.171 Uiso 1 1 d R . .
H37F H 0.2805 0.6973 0.7263 0.171 Uiso 1 1 d R . .
C38A C 0.3130(3) 0.5465(10) 0.6493(8) 0.062(5) Uani 1 1 d U . .
H38C H 0.3172 0.5979 0.6788 0.075 Uiso 1 1 d R . .
H38D H 0.3285 0.5035 0.6701 0.075 Uiso 1 1 d R . .
C39A C 0.2773(3) 0.5184(10) 0.6597(8) 0.080(6) Uani 1 1 d U . .
H39D H 0.2621 0.5652 0.6508 0.120 Uiso 1 1 d R . .
H39E H 0.2758 0.4971 0.7105 0.120 Uiso 1 1 d R . .
H39F H 0.2714 0.4743 0.6234 0.120 Uiso 1 1 d R . .
C40A C 0.3349(3) 0.4154(10) 0.5379(8) 0.067(5) Uani 1 1 d U . .
H40D H 0.3585 0.4076 0.5524 0.101 Uiso 1 1 d R . .
H40E H 0.3285 0.3823 0.4932 0.101 Uiso 1 1 d R . .
H40F H 0.3220 0.3976 0.5790 0.101 Uiso 1 1 d R . .
C41A C 0.3699(4) 0.3761(10) 0.3900(8) 0.078(5) Uani 1 1 d U . .
H41D H 0.3478 0.3513 0.3893 0.117 Uiso 1 1 d R . .
H41E H 0.3802 0.3765 0.4413 0.117 Uiso 1 1 d R . .
H41F H 0.3835 0.3436 0.3580 0.117 Uiso 1 1 d R . .
C42A C 0.4095(3) 0.4547(9) 0.2640(7) 0.053(4) Uani 1 1 d U . .
H42C H 0.4240 0.4975 0.2443 0.064 Uiso 1 1 d R . .
H42D H 0.4232 0.4224 0.3019 0.064 Uiso 1 1 d R . .
C43A C 0.3981(3) 0.3958(9) 0.2007(8) 0.069(5) Uani 1 1 d U . .
H43D H 0.3881 0.3460 0.2207 0.104 Uiso 1 1 d R . .
H43E H 0.4174 0.3798 0.1742 0.104 Uiso 1 1 d R . .
H43F H 0.3819 0.4239 0.1660 0.104 Uiso 1 1 d R . .
C44A C 0.4051(3) 0.7476(9) 0.1088(7) 0.054(5) Uani 1 1 d U . .
H44D H 0.4051 0.7132 0.0637 0.081 Uiso 1 1 d R . .
H44E H 0.4215 0.7258 0.1472 0.081 Uiso 1 1 d R . .
H44F H 0.4108 0.8049 0.0967 0.081 Uiso 1 1 d R . .
C45A C 0.3399(3) 0.8507(8) 0.0461(5) 0.048(4) Uani 1 1 d DU . .
H45A H 0.3177 0.8768 0.0444 0.057 Uiso 1 1 d R . .
H45B H 0.3565 0.8948 0.0580 0.057 Uiso 1 1 d R . .
C46A C 0.3460(3) 0.8155(6) -0.0302(6) 0.085(6) Uani 1 1 d DU . .
H46A H 0.3679 0.7881 -0.0283 0.102 Uiso 1 1 d R . .
H46B H 0.3291 0.7725 -0.0427 0.102 Uiso 1 1 d R . .
C47A C 0.3438(3) 0.8774(8) -0.0917(6) 0.096(7) Uani 1 1 d DU . .
C48A C 0.3139(3) 0.9877(8) -0.1523(7) 0.088(6) Uani 1 1 d DU . .
H48D H 0.3268 1.0378 -0.1394 0.131 Uiso 1 1 d R . .
H48E H 0.2904 1.0024 -0.1608 0.131 Uiso 1 1 d R . .
H48F H 0.3214 0.9630 -0.1979 0.131 Uiso 1 1 d R . .
O1B O 0.4650(2) 0.6267(6) 0.1828(5) 0.067(3) Uani 1 1 d U . .
N1B N 0.4731(3) 0.7692(9) 0.2863(7) 0.065(4) Uani 1 1 d U . .
N2B N 0.4594(3) 0.6202(9) 0.3623(7) 0.055(4) Uani 1 1 d U . .
N3B N 0.4891(3) 0.4934(9) 0.3107(7) 0.061(4) Uani 1 1 d U . .
C1B C 0.4834(3) 0.8413(12) 0.2615(9) 0.061(5) Uani 1 1 d U . .
C2B C 0.4592(5) 0.9105(14) 0.2530(9) 0.087(6) Uani 1 1 d U . .
C3B C 0.4311(4) 0.8707(12) 0.2817(9) 0.065(5) Uani 1 1 d U . .
C4B C 0.4404(4) 0.7918(13) 0.3046(9) 0.071(5) Uani 1 1 d U . .
C5B C 0.4252(4) 0.7391(12) 0.3551(9) 0.071(5) Uani 1 1 d U . .
H5B H 0.4043 0.7574 0.3688 0.085 Uiso 1 1 d R . .
C6B C 0.4366(4) 0.6698(12) 0.3877(9) 0.060(5) Uani 1 1 d U . .
C7B C 0.4237(4) 0.6334(11) 0.4532(8) 0.056(5) Uani 1 1 d U . .
C8B C 0.4396(4) 0.5643(12) 0.4682(9) 0.066(5) Uani 1 1 d U . .
C9B C 0.4614(4) 0.5507(12) 0.4083(9) 0.058(5) Uani 1 1 d U . .
C10B C 0.4777(4) 0.4803(12) 0.3838(10) 0.057(5) Uani 1 1 d U . .
C11B C 0.4813(4) 0.3992(12) 0.4029(9) 0.058(5) Uani 1 1 d U . .
C12B C 0.4916(4) 0.3529(12) 0.3454(10) 0.063(5) Uani 1 1 d U . .
C13B C 0.4951(3) 0.4159(12) 0.2886(8) 0.056(5) Uani 1 1 d U . .
C18B C 0.3960(4) 0.9097(10) 0.2844(9) 0.092(6) Uani 1 1 d U . .
H18A H 0.3820 0.8933 0.2397 0.138 Uiso 1 1 d R . .
H18B H 0.3988 0.9701 0.2849 0.138 Uiso 1 1 d R . .
H18C H 0.3856 0.8922 0.3292 0.138 Uiso 1 1 d R . .
C19B C 0.3981(4) 0.6778(10) 0.4946(8) 0.065(5) Uani 1 1 d U . .
H19A H 0.3808 0.7019 0.4590 0.078 Uiso 1 1 d R . .
H19B H 0.3875 0.6362 0.5254 0.078 Uiso 1 1 d R . .
C20B C 0.4123(4) 0.7449(11) 0.5435(9) 0.103(7) Uani 1 1 d U . .
H20A H 0.4303 0.7221 0.5770 0.155 Uiso 1 1 d R . .
H20B H 0.3952 0.7677 0.5732 0.155 Uiso 1 1 d R . .
H20C H 0.4209 0.7891 0.5129 0.155 Uiso 1 1 d R . .
C21B C 0.4337(4) 0.5054(10) 0.5339(8) 0.078(5) Uani 1 1 d U . .
H21A H 0.4547 0.4848 0.5580 0.117 Uiso 1 1 d R . .
H21B H 0.4202 0.4584 0.5148 0.117 Uiso 1 1 d R . .
H21C H 0.4219 0.5363 0.5704 0.117 Uiso 1 1 d R . .
C22B C 0.4757(4) 0.3550(10) 0.4764(8) 0.088(6) Uani 1 1 d U . .
H22B H 0.4524 0.3395 0.4772 0.131 Uiso 1 1 d R . .
H22C H 0.4819 0.3920 0.5186 0.131 Uiso 1 1 d R . .
H22D H 0.4894 0.3049 0.4805 0.131 Uiso 1 1 d R . .
C23B C 0.4961(4) 0.2604(11) 0.3426(9) 0.091(6) Uani 1 1 d U . .
H23A H 0.5076 0.2418 0.3905 0.109 Uiso 1 1 d R . .
H23B H 0.5102 0.2467 0.3018 0.109 Uiso 1 1 d R . .
C24B C 0.4620(5) 0.2126(13) 0.3278(10) 0.142(8) Uani 1 1 d U . .
H24A H 0.4481 0.2272 0.3680 0.213 Uiso 1 1 d R . .
H24B H 0.4655 0.1524 0.3276 0.213 Uiso 1 1 d R . .
H24C H 0.4511 0.2300 0.2796 0.213 Uiso 1 1 d R . .
C14B C 0.4565(8) 1.007(3) 0.2297(14) 0.413(6) Uani 1 1 d DU . .
H14A H 0.4338 1.0299 0.2290 0.496 Uiso 1 1 d R . .
H14B H 0.4710 1.0423 0.2640 0.496 Uiso 1 1 d R . .
O2B O 0.4181(4) 0.976(2) 0.0971(13) 0.496 Uiso 1 1 d DU . .
O3B O 0.4603(6) 0.973(2) 0.0264(14) 0.496 Uiso 1 1 d DU . .
C15B C 0.4711(6) 1.006(3) 0.1544(15) 0.496 Uiso 1 1 d DU . .
H15A H 0.4773 1.0638 0.1447 0.496 Uiso 1 1 d R . .
H15B H 0.4912 0.9709 0.1517 0.496 Uiso 1 1 d R . .
C16B C 0.4475(4) 0.9751(17) 0.0923(12) 0.496 Uiso 1 1 d DU . .
C17B C 0.4373(8) 0.973(3) -0.0393(12) 0.620 Uiso 1 1 d DU . .
H17A H 0.4163 0.9968 -0.0260 0.620 Uiso 1 1 d R . .
H17B H 0.4345 0.9138 -0.0494 0.620 Uiso 1 1 d R . .
H17C H 0.4442 1.0012 -0.0841 0.620 Uiso 1 1 d R . .
C1D C 0.0023(7) 0.6377(16) -0.2091(11) 0.196(13) Uani 1 1 d U . .
H1DA H -0.0116 0.6822 -0.1947 0.236 Uiso 1 1 d R . .
H1DB H -0.0082 0.5873 -0.1947 0.236 Uiso 1 1 d R . .
C2D C 0.0315(6) 0.6451(17) -0.1599(16) 0.199(12) Uani 1 1 d U . .
H2DA H 0.0429 0.6931 -0.1764 0.239 Uiso 1 1 d R . .
H2DB H 0.0447 0.5980 -0.1709 0.239 Uiso 1 1 d R . .
C3D C 0.0307(6) 0.6543(17) -0.0805(15) 0.219(13) Uani 1 1 d U . .
H3D1 H 0.0093 0.6352 -0.0658 0.329 Uiso 1 1 d R . .
H3D2 H 0.0341 0.7123 -0.0652 0.329 Uiso 1 1 d R . .
H3D3 H 0.0483 0.6199 -0.0560 0.329 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 U1 O2 178.5(4) . . ?
O1 U1 N3 99.9(4) . . ?
O2 U1 N3 81.5(4) . . ?
O1 U1 N4 83.2(4) . . ?
O2 U1 N4 97.3(4) . . ?
N3 U1 N4 58.0(4) . . ?
O1 U1 N6 97.9(4) . . ?
O2 U1 N6 80.7(4) . . ?
N3 U1 N6 162.2(4) . . ?
N4 U1 N6 124.1(4) . . ?
O1 U1 N1 80.1(4) . . ?
O2 U1 N1 99.4(4) . . ?
N3 U1 N1 122.0(4) . . ?
N4 U1 N1 163.0(4) . . ?
N6 U1 N1 61.9(4) . . ?
O1 U1 N5 87.6(4) . . ?
O2 U1 N5 91.5(4) . . ?
N3 U1 N5 114.7(4) . . ?
N4 U1 N5 58.8(4) . . ?
N6 U1 N5 65.5(4) . . ?
N1 U1 N5 123.2(4) . . ?
O1 U1 N2 90.7(4) . . ?
O2 U1 N2 90.3(4) . . ?
N3 U1 N2 57.7(4) . . ?
N4 U1 N2 113.0(4) . . ?
N6 U1 N2 122.8(4) . . ?
N1 U1 N2 64.3(4) . . ?
N5 U1 N2 171.7(4) . . ?
O1A U2 O2A 179.8(4) . . ?
O1A U2 N3A 97.4(4) . . ?
O2A U2 N3A 82.7(4) . . ?
O1A U2 N4A 82.5(4) . . ?
O2A U2 N4A 97.4(4) . . ?
N3A U2 N4A 58.4(4) . . ?
O1A U2 N6A 99.6(4) . . ?
O2A U2 N6A 80.3(4) . . ?
N3A U2 N6A 162.9(4) . . ?
N4A U2 N6A 122.8(4) . . ?
O1A U2 N1A 82.0(4) . . ?
O2A U2 N1A 98.1(4) . . ?
N3A U2 N1A 123.1(4) . . ?
N4A U2 N1A 164.5(3) . . ?
N6A U2 N1A 61.0(4) . . ?
O1A U2 N5A 88.1(4) . . ?
O2A U2 N5A 91.7(4) . . ?
N3A U2 N5A 115.1(4) . . ?
N4A U2 N5A 58.5(4) . . ?
N6A U2 N5A 64.5(4) . . ?
N1A U2 N5A 121.7(3) . . ?
O1A U2 N2A 90.9(4) . . ?
O2A U2 N2A 89.3(4) . . ?
N3A U2 N2A 58.4(4) . . ?
N4A U2 N2A 114.8(4) . . ?
N6A U2 N2A 122.3(4) . . ?
N1A U2 N2A 64.6(3) . . ?
N5A U2 N2A 173.3(3) . . ?
O1B U3 O1B 179.0(7) 2_655 . ?
O1B U3 N3B 97.3(4) 2_655 2_655 ?
O1B U3 N3B 81.8(4) . 2_655 ?
O1B U3 N3B 81.8(4) 2_655 . ?
O1B U3 N3B 97.3(4) . . ?
N3B U3 N3B 58.4(6) 2_655 . ?
O1B U3 N1B 99.4(4) 2_655 . ?
O1B U3 N1B 81.4(4) . . ?
N3B U3 N1B 163.2(4) 2_655 . ?
N3B U3 N1B 123.7(4) . . ?
O1B U3 N1B 81.4(4) 2_655 2_655 ?
O1B U3 N1B 99.4(4) . 2_655 ?
N3B U3 N1B 123.7(4) 2_655 2_655 ?
N3B U3 N1B 163.2(4) . 2_655 ?
N1B U3 N1B 60.0(6) . 2_655 ?
O1B U3 N2B 89.8(4) 2_655 . ?
O1B U3 N2B 90.1(4) . . ?
N3B U3 N2B 115.5(4) 2_655 . ?
N3B U3 N2B 59.5(4) . . ?
N1B U3 N2B 64.2(4) . . ?
N1B U3 N2B 120.8(4) 2_655 . ?
O1B U3 N2B 90.1(4) 2_655 2_655 ?
O1B U3 N2B 89.8(4) . 2_655 ?
N3B U3 N2B 59.5(4) 2_655 2_655 ?
N3B U3 N2B 115.5(4) . 2_655 ?
N1B U3 N2B 120.8(4) . 2_655 ?
N1B U3 N2B 64.2(4) 2_655 2_655 ?
N2B U3 N2B 174.9(6) . 2_655 ?
C1 N1 C4 102.8(13) . . ?
C1 N1 U1 118.7(11) . . ?
C4 N1 U1 131.4(10) . . ?
C9 N2 C6 105.6(13) . . ?
C9 N2 U1 121.0(10) . . ?
C6 N2 U1 131.8(11) . . ?
C13 N3 C10 103.3(14) . . ?
C13 N3 U1 128.4(11) . . ?
C10 N3 U1 127.2(11) . . ?
C14 N4 C17 109.0(15) . . ?
C14 N4 U1 127.5(11) . . ?
C17 N4 U1 122.8(12) . . ?
C21 N5 C18 107.2(13) . . ?
C21 N5 U1 134.6(10) . . ?
C18 N5 U1 118.2(10) . . ?
C26 N6 C23 102.4(13) . . ?
C26 N6 U1 121.2(10) . . ?
C23 N6 U1 131.3(11) . . ?
N1 C1 C2 114.3(15) . . ?
N1 C1 C26 116.2(15) . . ?
C2 C1 C26 129.4(17) . . ?
C3 C2 C1 105.2(17) . . ?
C3 C2 C27 122.7(18) . . ?
C1 C2 C27 130.3(17) . . ?
C2 C3 C4 108.2(16) . . ?
C2 C3 C31 129.4(18) . . ?
C4 C3 C31 122.3(15) . . ?
C5 C4 C3 130.6(16) . . ?
C5 C4 N1 118.6(15) . . ?
C3 C4 N1 109.3(14) . . ?
C6 C5 C4 130.5(16) . . ?
C5 C6 N2 124.7(16) . . ?
C5 C6 C7 126.5(16) . . ?
N2 C6 C7 108.7(15) . . ?
C8 C7 C6 107.8(15) . . ?
C8 C7 C32 129.6(16) . . ?
C6 C7 C32 122.3(16) . . ?
C7 C8 C9 105.9(15) . . ?
C7 C8 C34 127.0(15) . . ?
C9 C8 C34 127.0(15) . . ?
N2 C9 C10 117.3(15) . . ?
N2 C9 C8 111.8(14) . . ?
C10 C9 C8 129.2(16) . . ?
C11 C10 N3 110.7(16) . . ?
C11 C10 C9 137.3(18) . . ?
N3 C10 C9 109.5(16) . . ?
C10 C11 C12 110.1(17) . . ?
C10 C11 C35 127.4(16) . . ?
C12 C11 C35 121.9(17) . . ?
C11 C12 C13 101.5(15) . . ?
C11 C12 C36 126.2(17) . . ?
C13 C12 C36 132.2(14) . . ?
N3 C13 C12 114.0(14) . . ?
N3 C13 C14 109.8(15) . . ?
C12 C13 C14 136.2(16) . . ?
N4 C14 C13 113.6(15) . . ?
N4 C14 C15 112.3(15) . . ?
C13 C14 C15 133.6(16) . . ?
C16 C15 C14 101.9(15) . . ?
C16 C15 C38 130.7(15) . . ?
C14 C15 C38 127.2(15) . . ?
C15 C16 C17 112.3(15) . . ?
C15 C16 C40 123.6(16) . . ?
C17 C16 C40 123.9(15) . . ?
C18 C17 N4 114.7(16) . . ?
C18 C17 C16 140.4(16) . . ?
N4 C17 C16 103.7(14) . . ?
N5 C18 C17 117.6(15) . . ?
N5 C18 C19 108.3(13) . . ?
C17 C18 C19 132.7(15) . . ?
C20 C19 C18 105.7(13) . . ?
C20 C19 C41 127.6(15) . . ?
C18 C19 C41 126.6(15) . . ?
C19 C20 C21 107.3(14) . . ?
C19 C20 C42 126.4(15) . . ?
C21 C20 C42 126.1(16) . . ?
N5 C21 C22 126.0(14) . . ?
N5 C21 C20 111.1(14) . . ?
C22 C21 C20 122.8(15) . . ?
C23 C22 C21 125.5(14) . . ?
C22 C23 N6 122.3(15) . . ?
C22 C23 C24 125.4(15) . . ?
N6 C23 C24 110.7(13) . . ?
C25 C24 C23 108.3(14) . . ?
C25 C24 C44 126.3(16) . . ?
C23 C24 C44 125.4(14) . . ?
C24 C25 C26 101.7(14) . . ?
C24 C25 C45 125.6(16) . . ?
C26 C25 C45 132.6(15) . . ?
N6 C26 C25 116.4(14) . . ?
N6 C26 C1 113.4(15) . . ?
C25 C26 C1 130.3(15) . . ?
C2 C27 C28 116.3(12) . . ?
C29 C28 C27 112.9(5) . . ?
O3 C29 O4 120.0(6) . . ?
O3 C29 C28 121.7(6) . . ?
O4 C29 C28 113.4(5) . . ?
C29 O4 C30 114.9(6) . . ?
C7 C32 C33 115.3(12) . . ?
C12 C36 C37 108.8(12) . . ?
C15 C38 C39 113.8(11) . . ?
C20 C42 C43 112.5(12) . . ?
C46 C45 C25 109.4(11) . . ?
C47 C46 C45 114.9(5) . . ?
O5 C47 O6 119.1(6) . . ?
O5 C47 C46 123.4(6) . . ?
O6 C47 C46 114.5(4) . . ?
C47 O6 C48 113.3(5) . . ?
C29A O4A C30A 116.0(6) . . ?
C47A O6A C48A 116.9(5) . . ?
C1A N1A C4A 106.9(12) . . ?
C1A N1A U2 117.9(9) . . ?
C4A N1A U2 127.3(10) . . ?
C9A N2A C6A 100.9(12) . . ?
C9A N2A U2 121.9(10) . . ?
C6A N2A U2 137.2(10) . . ?
C13A N3A C10A 107.4(13) . . ?
C13A N3A U2 125.9(10) . . ?
C10A N3A U2 124.0(10) . . ?
C17A N4A C14A 108.9(14) . . ?
C17A N4A U2 125.2(10) . . ?
C14A N4A U2 125.5(11) . . ?
C21A N5A C18A 106.7(13) . . ?
C21A N5A U2 134.0(10) . . ?
C18A N5A U2 119.4(9) . . ?
C26A N6A C23A 102.9(12) . . ?
C26A N6A U2 120.7(10) . . ?
C23A N6A U2 130.4(10) . . ?
N1A C1A C2A 112.9(13) . . ?
N1A C1A C26A 116.5(13) . . ?
C2A C1A C26A 130.1(14) . . ?
C3A C2A C1A 103.7(13) . . ?
C3A C2A C27A 127.4(14) . . ?
C1A C2A C27A 127.1(14) . . ?
C2A C3A C4A 110.0(13) . . ?
C2A C3A C31A 130.0(13) . . ?
C4A C3A C31A 119.9(13) . . ?
C5A C4A N1A 124.8(14) . . ?
C5A C4A C3A 126.5(14) . . ?
N1A C4A C3A 106.0(13) . . ?
C4A C5A C6A 126.2(14) . . ?
N2A C6A C7A 113.6(14) . . ?
N2A C6A C5A 120.9(15) . . ?
C7A C6A C5A 125.4(16) . . ?
C8A C7A C6A 105.9(15) . . ?
C8A C7A C32A 131.2(17) . . ?
C6A C7A C32A 122.1(15) . . ?
C7A C8A C9A 105.8(15) . . ?
C7A C8A C34A 123.4(16) . . ?
C9A C8A C34A 130.0(15) . . ?
N2A C9A C8A 113.3(14) . . ?
N2A C9A C10A 113.0(14) . . ?
C8A C9A C10A 133.5(16) . . ?
N3A C10A C9A 114.2(14) . . ?
N3A C10A C11A 109.9(15) . . ?
C9A C10A C11A 135.0(16) . . ?
C12A C11A C10A 103.4(16) . . ?
C12A C11A C35A 129.8(16) . . ?
C10A C11A C35A 126.6(16) . . ?
C11A C12A C13A 112.7(16) . . ?
C11A C12A C36A 121.0(17) . . ?
C13A C12A C36A 124.9(17) . . ?
C14A C13A N3A 113.2(14) . . ?
C14A C13A C12A 140.6(16) . . ?
N3A C13A C12A 106.2(15) . . ?
C13A C14A N4A 113.0(15) . . ?
C13A C14A C15A 138.2(15) . . ?
N4A C14A C15A 108.7(15) . . ?
C16A C15A C14A 109.4(14) . . ?
C16A C15A C38A 122.2(16) . . ?
C14A C15A C38A 127.9(15) . . ?
C15A C16A C40A 128.8(15) . . ?
C15A C16A C17A 104.1(14) . . ?
C40A C16A C17A 127.1(15) . . ?
N4A C17A C18A 115.5(15) . . ?
N4A C17A C16A 108.5(14) . . ?
C18A C17A C16A 135.4(16) . . ?
N5A C18A C19A 110.2(14) . . ?
N5A C18A C17A 114.1(14) . . ?
C19A C18A C17A 132.1(15) . . ?
C20A C19A C18A 105.6(15) . . ?
C20A C19A C41A 126.6(15) . . ?
C18A C19A C41A 127.4(15) . . ?
C19A C20A C21A 109.6(15) . . ?
C19A C20A C42A 123.8(15) . . ?
C21A C20A C42A 126.6(15) . . ?
C22A C21A N5A 125.3(16) . . ?
C22A C21A C20A 127.0(16) . . ?
N5A C21A C20A 107.7(14) . . ?
C21A C22A C23A 127.7(15) . . ?
C22A C23A N6A 121.4(14) . . ?
C22A C23A C24A 126.8(15) . . ?
N6A C23A C24A 109.8(13) . . ?
C25A C24A C23A 107.3(13) . . ?
C25A C24A C44A 130.2(14) . . ?
C23A C24A C44A 122.5(13) . . ?
C24A C25A C26A 105.3(14) . . ?
C24A C25A C45A 126.5(14) . . ?
C26A C25A C45A 127.4(14) . . ?
N6A C26A C25A 114.4(14) . . ?
N6A C26A C1A 111.2(15) . . ?
C25A C26A C1A 134.4(16) . . ?
C2A C27A C28A 110.3(10) . . ?
C29A C28A C27A 114.2(5) . . ?
O3A C29A O4A 121.0(5) . . ?
O3A C29A C28A 122.9(6) . . ?
O4A C29A C28A 113.4(5) . . ?
C7A C32A C33A 113.5(13) . . ?
C37A C36A C12A 111.7(14) . . ?
C15A C38A C39A 114.3(11) . . ?
C20A C42A C43A 117.7(12) . . ?
C46A C45A C25A 113.1(10) . . ?
C47A C46A C45A 114.4(5) . . ?
O5A C47A O6A 122.2(5) . . ?
O5A C47A C46A 123.3(5) . . ?
O6A C47A C46A 114.5(4) . . ?
C1B N1B C4B 100.2(14) . . ?
C1B N1B U3 121.8(11) . . ?
C4B N1B U3 133.2(12) . . ?
C6B N2B C9B 106.9(15) . . ?
C6B N2B U3 135.2(13) . . ?
C9B N2B U3 117.9(11) . . ?
C13B N3B C10B 102.4(14) . . ?
C13B N3B U3 129.7(11) . . ?
C10B N3B U3 127.6(11) . . ?
N1B C1B C1B 115.2(10) . 2_655 ?
N1B C1B C2B 117.9(15) . . ?
C1B C1B C2B 126.7(12) 2_655 . ?
C3B C2B C1B 99.6(17) . . ?
C3B C2B C14B 119(2) . . ?
C1B C2B C14B 141(2) . . ?
C4B C3B C2B 108.1(17) . . ?
C4B C3B C18B 126.2(17) . . ?
C2B C3B C18B 125.7(18) . . ?
C3B C4B C5B 128.3(19) . . ?
C3B C4B N1B 113.7(17) . . ?
C5B C4B N1B 116.7(17) . . ?
C6B C5B C4B 129.3(18) . . ?
C5B C6B N2B 125.6(18) . . ?
C5B C6B C7B 124.2(18) . . ?
N2B C6B C7B 109.9(17) . . ?
C8B C7B C6B 107.9(17) . . ?
C8B C7B C19B 130.8(17) . . ?
C6B C7B C19B 121.1(17) . . ?
C7B C8B C9B 107.1(17) . . ?
C7B C8B C21B 125.3(17) . . ?
C9B C8B C21B 127.4(17) . . ?
N2B C9B C10B 118.2(16) . . ?
N2B C9B C8B 107.8(16) . . ?
C10B C9B C8B 132.9(19) . . ?
C11B C10B C9B 138.1(19) . . ?
C11B C10B N3B 109.6(16) . . ?
C9B C10B N3B 111.2(16) . . ?
C10B C11B C12B 111.6(17) . . ?
C10B C11B C22B 130.2(18) . . ?
C12B C11B C22B 118.2(18) . . ?
C11B C12B C13B 101.7(16) . . ?
C11B C12B C23B 127.7(18) . . ?
C13B C12B C23B 130.5(17) . . ?
N3B C13B C12B 114.3(14) . . ?
N3B C13B C13B 110.5(9) . 2_655 ?
C12B C13B C13B 135.2(11) . 2_655 ?
C20B C19B C7B 112.9(13) . . ?
C12B C23B C24B 112.2(15) . . ?
C15B C14B C2B 101(3) . . ?
C16B O3B C17B 116.8(7) . . ?
C16B C15B C14B 113.3(6) . . ?
O2B C16B O3B 121.8(7) . . ?
O2B C16B C15B 121.5(7) . . ?
O3B C16B C15B 113.3(6) . . ?
C2D C1D C1D 131(4) . 2_554 ?
C1D C2D C3D 123(3) . . ?
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 O1 1.740(9) . ?
U1 O2 1.768(9) . ?
U1 N3 2.519(14) . ?
U1 N4 2.560(12) . ?
U1 N6 2.610(13) . ?
U1 N1 2.632(12) . ?
U1 N5 2.684(11) . ?
U1 N2 2.720(11) . ?
U2 O1A 1.768(9) . ?
U2 O2A 1.778(9) . ?
U2 N3A 2.517(11) . ?
U2 N4A 2.583(11) . ?
U2 N6A 2.668(11) . ?
U2 N1A 2.667(11) . ?
U2 N5A 2.700(12) . ?
U2 N2A 2.705(12) . ?
U3 O1B 1.786(8) 2_655 ?
U3 O1B 1.786(8) . ?
U3 N3B 2.477(15) 2_655 ?
U3 N3B 2.477(15) . ?
U3 N1B 2.631(13) . ?
U3 N1B 2.631(13) 2_655 ?
U3 N2B 2.707(13) . ?
U3 N2B 2.707(13) 2_655 ?
N1 C1 1.332(17) . ?
N1 C4 1.449(17) . ?
N2 C9 1.330(16) . ?
N2 C6 1.401(16) . ?
N3 C13 1.356(16) . ?
N3 C10 1.407(17) . ?
N4 C14 1.294(16) . ?
N4 C17 1.374(16) . ?
N5 C21 1.328(16) . ?
N5 C18 1.359(15) . ?
N6 C26 1.320(15) . ?
N6 C23 1.409(16) . ?
C1 C2 1.43(2) . ?
C1 C26 1.486(18) . ?
C2 C3 1.354(19) . ?
C2 C27 1.442(19) . ?
C3 C4 1.417(18) . ?
C3 C31 1.497(18) . ?
C4 C5 1.381(19) . ?
C5 C6 1.349(19) . ?
C6 C7 1.463(19) . ?
C7 C8 1.326(18) . ?
C7 C32 1.480(17) . ?
C8 C9 1.469(17) . ?
C8 C34 1.501(18) . ?
C9 C10 1.429(19) . ?
C10 C11 1.371(19) . ?
C11 C12 1.402(18) . ?
C11 C35 1.555(19) . ?
C12 C13 1.448(19) . ?
C12 C36 1.475(18) . ?
C13 C14 1.458(18) . ?
C14 C15 1.469(18) . ?
C15 C16 1.312(17) . ?
C15 C38 1.491(18) . ?
C16 C17 1.470(19) . ?
C16 C40 1.538(17) . ?
C17 C18 1.369(18) . ?
C18 C19 1.492(18) . ?
C19 C20 1.330(18) . ?
C19 C41 1.532(17) . ?
C20 C21 1.440(17) . ?
C20 C42 1.484(17) . ?
C21 C22 1.416(17) . ?
C22 C23 1.370(16) . ?
C23 C24 1.414(18) . ?
C24 C25 1.388(17) . ?
C24 C44 1.482(17) . ?
C25 C26 1.447(19) . ?
C25 C45 1.536(17) . ?
C27 C28 1.524(5) . ?
C28 C29 1.492(5) . ?
C29 O3 1.209(5) . ?
C29 O4 1.330(5) . ?
C30 O4 1.453(5) . ?
C32 C33 1.495(16) . ?
C36 C37 1.564(17) . ?
C38 C39 1.562(15) . ?
C42 C43 1.543(18) . ?
C45 C46 1.520(5) . ?
C46 C47 1.479(4) . ?
C47 O5 1.207(5) . ?
C47 O6 1.335(5) . ?
C48 O6 1.463(5) . ?
O3A C29A 1.200(5) . ?
O4A C29A 1.331(5) . ?
O4A C30A 1.445(5) . ?
O5A C47A 1.201(4) . ?
O6A C47A 1.326(4) . ?
O6A C48A 1.448(5) . ?
N1A C1A 1.350(15) . ?
N1A C4A 1.382(15) . ?
N2A C9A 1.336(15) . ?
N2A C6A 1.373(16) . ?
N3A C13A 1.388(15) . ?
N3A C10A 1.386(16) . ?
N4A C17A 1.333(16) . ?
N4A C14A 1.358(15) . ?
N5A C21A 1.388(16) . ?
N5A C18A 1.383(16) . ?
N6A C26A 1.364(16) . ?
N6A C23A 1.393(15) . ?
C1A C2A 1.441(17) . ?
C1A C26A 1.466(18) . ?
C2A C3A 1.341(17) . ?
C2A C27A 1.454(16) . ?
C3A C4A 1.480(17) . ?
C3A C31A 1.543(16) . ?
C4A C5A 1.373(17) . ?
C5A C6A 1.418(17) . ?
C6A C7A 1.395(18) . ?
C7A C8A 1.317(17) . ?
C7A C32A 1.481(18) . ?
C8A C9A 1.424(18) . ?
C8A C34A 1.480(18) . ?
C9A C10A 1.451(18) . ?
C10A C11A 1.471(18) . ?
C11A C12A 1.33(2) . ?
C11A C35A 1.54(2) . ?
C12A C13A 1.436(19) . ?
C12A C36A 1.541(18) . ?
C13A C14A 1.368(18) . ?
C14A C15A 1.390(18) . ?
C15A C16A 1.364(18) . ?
C15A C38A 1.501(17) . ?
C16A C40A 1.470(18) . ?
C16A C17A 1.474(18) . ?
C17A C18A 1.443(18) . ?
C18A C19A 1.424(18) . ?
C19A C20A 1.362(18) . ?
C19A C41A 1.557(18) . ?
C20A C21A 1.423(18) . ?
C20A C42A 1.527(17) . ?
C21A C22A 1.356(17) . ?
C22A C23A 1.363(17) . ?
C23A C24A 1.456(17) . ?
C24A C25A 1.351(16) . ?
C24A C44A 1.519(17) . ?
C25A C26A 1.411(18) . ?
C25A C45A 1.535(16) . ?
C27A C28A 1.515(5) . ?
C28A C29A 1.487(5) . ?
C32A C33A 1.538(18) . ?
C36A C37A 1.490(19) . ?
C38A C39A 1.544(17) . ?
C42A C43A 1.522(16) . ?
C45A C46A 1.521(5) . ?
C46A C47A 1.484(4) . ?
N1B C1B 1.324(17) . ?
N1B C4B 1.441(18) . ?
N2B C6B 1.330(17) . ?
N2B C9B 1.388(17) . ?
N3B C13B 1.338(17) . ?
N3B C10B 1.439(17) . ?
C1B C1B 1.44(3) 2_655 ?
C1B C2B 1.49(2) . ?
C2B C3B 1.44(2) . ?
C2B C14B 1.62(4) . ?
C3B C4B 1.38(2) . ?
C3B C18B 1.559(19) . ?
C4B C5B 1.42(2) . ?
C5B C6B 1.324(19) . ?
C6B C7B 1.449(19) . ?
C7B C8B 1.304(19) . ?
C7B C19B 1.504(19) . ?
C8B C9B 1.463(19) . ?
C8B C21B 1.544(19) . ?
C9B C10B 1.40(2) . ?
C10B C11B 1.356(19) . ?
C11B C12B 1.366(19) . ?
C11B C22B 1.530(18) . ?
C12B C13B 1.454(19) . ?
C12B C23B 1.50(2) . ?
C13B C13B 1.47(3) 2_655 ?
C19B C20B 1.478(18) . ?
C23B C24B 1.59(2) . ?
C14B C15B 1.518(5) . ?
O2B C16B 1.202(5) . ?
O3B C16B 1.330(5) . ?
O3B C17B 1.442(6) . ?
C15B C16B 1.492(5) . ?
C1D C2D 1.42(3) . ?
C1D C1D 1.46(4) 2_554 ?
C2D C3D 1.43(3) . ?
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
O1 U1 N1 C1 -95.9(12) . . . . ?
O2 U1 N1 C1 82.7(12) . . . . ?
N3 U1 N1 C1 168.6(11) . . . . ?
N4 U1 N1 C1 -106.6(18) . . . . ?
N6 U1 N1 C1 8.7(11) . . . . ?
N5 U1 N1 C1 -15.4(13) . . . . ?
N2 U1 N1 C1 168.5(13) . . . . ?
O1 U1 N1 C4 49.2(13) . . . . ?
O2 U1 N1 C4 -132.2(13) . . . . ?
N3 U1 N1 C4 -46.4(14) . . . . ?
N4 U1 N1 C4 38(2) . . . . ?
N6 U1 N1 C4 153.7(14) . . . . ?
N5 U1 N1 C4 129.6(12) . . . . ?
N2 U1 N1 C4 -46.5(12) . . . . ?
O1 U1 N2 C9 115.6(11) . . . . ?
O2 U1 N2 C9 -65.4(11) . . . . ?
N3 U1 N2 C9 14.3(10) . . . . ?
N4 U1 N2 C9 32.7(11) . . . . ?
N6 U1 N2 C9 -144.5(10) . . . . ?
N1 U1 N2 C9 -165.7(12) . . . . ?
N5 U1 N2 C9 38(3) . . . . ?
O1 U1 N2 C6 -48.0(12) . . . . ?
O2 U1 N2 C6 130.9(12) . . . . ?
N3 U1 N2 C6 -149.4(13) . . . . ?
N4 U1 N2 C6 -131.0(12) . . . . ?
N6 U1 N2 C6 51.8(13) . . . . ?
N1 U1 N2 C6 30.6(11) . . . . ?
N5 U1 N2 C6 -126(2) . . . . ?
O1 U1 N3 C13 84.3(11) . . . . ?
O2 U1 N3 C13 -95.5(11) . . . . ?
N4 U1 N3 C13 8.7(10) . . . . ?
N6 U1 N3 C13 -94.0(17) . . . . ?
N1 U1 N3 C13 168.7(10) . . . . ?
N5 U1 N3 C13 -7.7(12) . . . . ?
N2 U1 N3 C13 168.7(12) . . . . ?
O1 U1 N3 C10 -109.9(11) . . . . ?
O2 U1 N3 C10 70.3(11) . . . . ?
N4 U1 N3 C10 174.5(12) . . . . ?
N6 U1 N3 C10 71.8(18) . . . . ?
N1 U1 N3 C10 -25.5(12) . . . . ?
N5 U1 N3 C10 158.1(10) . . . . ?
N2 U1 N3 C10 -25.5(10) . . . . ?
O1 U1 N4 C14 -103.0(12) . . . . ?
O2 U1 N4 C14 78.3(12) . . . . ?
N3 U1 N4 C14 3.1(11) . . . . ?
N6 U1 N4 C14 162.0(11) . . . . ?
N1 U1 N4 C14 -92(2) . . . . ?
N5 U1 N4 C14 165.7(14) . . . . ?
N2 U1 N4 C14 -15.2(13) . . . . ?
O1 U1 N4 C17 66.4(11) . . . . ?
O2 U1 N4 C17 -112.3(11) . . . . ?
N3 U1 N4 C17 172.5(12) . . . . ?
N6 U1 N4 C17 -28.6(12) . . . . ?
N1 U1 N4 C17 77.0(19) . . . . ?
N5 U1 N4 C17 -25.0(10) . . . . ?
N2 U1 N4 C17 154.2(10) . . . . ?
O1 U1 N5 C21 118.8(14) . . . . ?
O2 U1 N5 C21 -60.0(15) . . . . ?
N3 U1 N5 C21 -141.4(14) . . . . ?
N4 U1 N5 C21 -157.7(16) . . . . ?
N6 U1 N5 C21 19.0(14) . . . . ?
N1 U1 N5 C21 42.3(15) . . . . ?
N2 U1 N5 C21 -163(2) . . . . ?
O1 U1 N5 C18 -62.5(11) . . . . ?
O2 U1 N5 C18 118.8(11) . . . . ?
N3 U1 N5 C18 37.4(11) . . . . ?
N4 U1 N5 C18 21.1(10) . . . . ?
N6 U1 N5 C18 -162.2(12) . . . . ?
N1 U1 N5 C18 -138.9(10) . . . . ?
N2 U1 N5 C18 16(3) . . . . ?
O1 U1 N6 C26 85.3(11) . . . . ?
O2 U1 N6 C26 -94.9(11) . . . . ?
N3 U1 N6 C26 -96.4(17) . . . . ?
N4 U1 N6 C26 172.5(10) . . . . ?
N1 U1 N6 C26 11.1(11) . . . . ?
N5 U1 N6 C26 169.0(12) . . . . ?
N2 U1 N6 C26 -10.6(13) . . . . ?
O1 U1 N6 C23 -124.7(12) . . . . ?
O2 U1 N6 C23 55.1(12) . . . . ?
N3 U1 N6 C23 54(2) . . . . ?
N4 U1 N6 C23 -37.5(14) . . . . ?
N1 U1 N6 C23 161.1(13) . . . . ?
N5 U1 N6 C23 -41.0(12) . . . . ?
N2 U1 N6 C23 139.4(12) . . . . ?
C4 N1 C1 C2 -0.8(18) . . . . ?
U1 N1 C1 C2 153.0(10) . . . . ?
C4 N1 C1 C26 -179.4(12) . . . . ?
U1 N1 C1 C26 -25.5(18) . . . . ?
N1 C1 C2 C3 -1(2) . . . . ?
C26 C1 C2 C3 177.6(15) . . . . ?
N1 C1 C2 C27 -165.3(16) . . . . ?
C26 C1 C2 C27 13(3) . . . . ?
C1 C2 C3 C4 1.9(18) . . . . ?
C27 C2 C3 C4 168.0(14) . . . . ?
C1 C2 C3 C31 -179.6(15) . . . . ?
C27 C2 C3 C31 -14(3) . . . . ?
C2 C3 C4 C5 163.2(16) . . . . ?
C31 C3 C4 C5 -15(3) . . . . ?
C2 C3 C4 N1 -2.6(18) . . . . ?
C31 C3 C4 N1 178.9(13) . . . . ?
C1 N1 C4 C5 -165.7(14) . . . . ?
U1 N1 C4 C5 45.3(19) . . . . ?
C1 N1 C4 C3 2.0(16) . . . . ?
U1 N1 C4 C3 -146.9(11) . . . . ?
C3 C4 C5 C6 -166.2(16) . . . . ?
N1 C4 C5 C6 -2(3) . . . . ?
C4 C5 C6 N2 -13(3) . . . . ?
C4 C5 C6 C7 163.8(15) . . . . ?
C9 N2 C6 C5 -179.2(15) . . . . ?
U1 N2 C6 C5 -14(2) . . . . ?
C9 N2 C6 C7 3.6(16) . . . . ?
U1 N2 C6 C7 169.1(9) . . . . ?
C5 C6 C7 C8 -179.3(15) . . . . ?
N2 C6 C7 C8 -2.1(17) . . . . ?
C5 C6 C7 C32 6(2) . . . . ?
N2 C6 C7 C32 -176.4(12) . . . . ?
C6 C7 C8 C9 -0.1(17) . . . . ?
C32 C7 C8 C9 173.6(14) . . . . ?
C6 C7 C8 C34 -176.2(13) . . . . ?
C32 C7 C8 C34 -2(3) . . . . ?
C6 N2 C9 C10 162.8(12) . . . . ?
U1 N2 C9 C10 -4.6(17) . . . . ?
C6 N2 C9 C8 -3.7(16) . . . . ?
U1 N2 C9 C8 -171.1(8) . . . . ?
C7 C8 C9 N2 2.5(18) . . . . ?
C34 C8 C9 N2 178.6(13) . . . . ?
C7 C8 C9 C10 -162.0(15) . . . . ?
C34 C8 C9 C10 14(3) . . . . ?
C13 N3 C10 C11 6.4(16) . . . . ?
U1 N3 C10 C11 -162.2(10) . . . . ?
C13 N3 C10 C9 -158.6(12) . . . . ?
U1 N3 C10 C9 32.7(16) . . . . ?
N2 C9 C10 C11 -174.2(18) . . . . ?
C8 C9 C10 C11 -10(3) . . . . ?
N2 C9 C10 N3 -15.0(18) . . . . ?
C8 C9 C10 N3 148.8(15) . . . . ?
N3 C10 C11 C12 -4.5(18) . . . . ?
C9 C10 C11 C12 154.5(17) . . . . ?
N3 C10 C11 C35 166.5(14) . . . . ?
C9 C10 C11 C35 -35(3) . . . . ?
C10 C11 C12 C13 0.6(16) . . . . ?
C35 C11 C12 C13 -170.9(13) . . . . ?
C10 C11 C12 C36 179.1(13) . . . . ?
C35 C11 C12 C36 8(2) . . . . ?
C10 N3 C13 C12 -6.2(15) . . . . ?
U1 N3 C13 C12 162.2(9) . . . . ?
C10 N3 C13 C14 174.4(11) . . . . ?
U1 N3 C13 C14 -17.2(16) . . . . ?
C11 C12 C13 N3 3.7(16) . . . . ?
C36 C12 C13 N3 -174.7(14) . . . . ?
C11 C12 C13 C14 -177.2(16) . . . . ?
C36 C12 C13 C14 4(3) . . . . ?
C17 N4 C14 C13 177.0(11) . . . . ?
U1 N4 C14 C13 -12.4(18) . . . . ?
C17 N4 C14 C15 -9.4(17) . . . . ?
U1 N4 C14 C15 161.2(9) . . . . ?
N3 C13 C14 N4 17.1(17) . . . . ?
C12 C13 C14 N4 -162.1(15) . . . . ?
N3 C13 C14 C15 -154.8(14) . . . . ?
C12 C13 C14 C15 26(3) . . . . ?
N4 C14 C15 C16 6.4(16) . . . . ?
C13 C14 C15 C16 178.3(14) . . . . ?
N4 C14 C15 C38 -168.5(13) . . . . ?
C13 C14 C15 C38 3(2) . . . . ?
C14 C15 C16 C17 -1.0(16) . . . . ?
C38 C15 C16 C17 173.7(13) . . . . ?
C14 C15 C16 C40 -175.3(12) . . . . ?
C38 C15 C16 C40 -1(2) . . . . ?
C14 N4 C17 C18 -161.8(13) . . . . ?
U1 N4 C17 C18 27.0(17) . . . . ?
C14 N4 C17 C16 8.0(16) . . . . ?
U1 N4 C17 C16 -163.1(8) . . . . ?
C15 C16 C17 C18 161.4(19) . . . . ?
C40 C16 C17 C18 -24(3) . . . . ?
C15 C16 C17 N4 -4.1(17) . . . . ?
C40 C16 C17 N4 170.1(12) . . . . ?
C21 N5 C18 C17 161.6(14) . . . . ?
U1 N5 C18 C17 -17.5(18) . . . . ?
C21 N5 C18 C19 -7.0(17) . . . . ?
U1 N5 C18 C19 173.9(8) . . . . ?
N4 C17 C18 N5 -5(2) . . . . ?
C16 C17 C18 N5 -169.0(17) . . . . ?
N4 C17 C18 C19 160.6(15) . . . . ?
C16 C17 C18 C19 -4(3) . . . . ?
N5 C18 C19 C20 5.6(18) . . . . ?
C17 C18 C19 C20 -160.6(17) . . . . ?
N5 C18 C19 C41 -178.3(14) . . . . ?
C17 C18 C19 C41 16(3) . . . . ?
C18 C19 C20 C21 -2.0(17) . . . . ?
C41 C19 C20 C21 -178.0(14) . . . . ?
C18 C19 C20 C42 -177.2(14) . . . . ?
C41 C19 C20 C42 7(3) . . . . ?
C18 N5 C21 C22 -178.2(14) . . . . ?
U1 N5 C21 C22 1(2) . . . . ?
C18 N5 C21 C20 6.0(18) . . . . ?
U1 N5 C21 C20 -175.2(9) . . . . ?
C19 C20 C21 N5 -2.4(19) . . . . ?
C42 C20 C21 N5 172.9(14) . . . . ?
C19 C20 C21 C22 -178.4(15) . . . . ?
C42 C20 C21 C22 -3(2) . . . . ?
N5 C21 C22 C23 -16(3) . . . . ?
C20 C21 C22 C23 159.2(15) . . . . ?
C21 C22 C23 N6 -7(3) . . . . ?
C21 C22 C23 C24 -171.4(16) . . . . ?
C26 N6 C23 C22 -160.0(15) . . . . ?
U1 N6 C23 C22 46(2) . . . . ?
C26 N6 C23 C24 6.9(17) . . . . ?
U1 N6 C23 C24 -147.1(11) . . . . ?
C22 C23 C24 C25 161.1(15) . . . . ?
N6 C23 C24 C25 -5.3(19) . . . . ?
C22 C23 C24 C44 -21(3) . . . . ?
N6 C23 C24 C44 172.8(14) . . . . ?
C23 C24 C25 C26 1.4(18) . . . . ?
C44 C24 C25 C26 -176.7(15) . . . . ?
C23 C24 C25 C45 178.3(14) . . . . ?
C44 C24 C25 C45 0(3) . . . . ?
C23 N6 C26 C25 -6.3(18) . . . . ?
U1 N6 C26 C25 151.1(11) . . . . ?
C23 N6 C26 C1 175.5(13) . . . . ?
U1 N6 C26 C1 -27.2(17) . . . . ?
C24 C25 C26 N6 3.3(19) . . . . ?
C45 C25 C26 N6 -173.4(15) . . . . ?
C24 C25 C26 C1 -178.8(16) . . . . ?
C45 C25 C26 C1 5(3) . . . . ?
N1 C1 C26 N6 34(2) . . . . ?
C2 C1 C26 N6 -143.7(16) . . . . ?
N1 C1 C26 C25 -143.5(17) . . . . ?
C2 C1 C26 C25 38(3) . . . . ?
C3 C2 C27 C28 79(2) . . . . ?
C1 C2 C27 C28 -118.6(19) . . . . ?
C2 C27 C28 C29 156.3(16) . . . . ?
C27 C28 C29 O3 -26(3) . . . . ?
C27 C28 C29 O4 178.9(17) . . . . ?
O3 C29 O4 C30 3(3) . . . . ?
C28 C29 O4 C30 159(2) . . . . ?
C8 C7 C32 C33 116.8(19) . . . . ?
C6 C7 C32 C33 -70.3(19) . . . . ?
C11 C12 C36 C37 -111.2(16) . . . . ?
C13 C12 C36 C37 66.9(19) . . . . ?
C16 C15 C38 C39 -116.5(17) . . . . ?
C14 C15 C38 C39 56.9(19) . . . . ?
C19 C20 C42 C43 91(2) . . . . ?
C21 C20 C42 C43 -83.9(18) . . . . ?
C24 C25 C45 C46 -104.6(18) . . . . ?
C26 C25 C45 C46 71(2) . . . . ?
C25 C45 C46 C47 -179.6(12) . . . . ?
C45 C46 C47 O5 -125(2) . . . . ?
C45 C46 C47 O6 35(2) . . . . ?
O5 C47 O6 C48 -13(3) . . . . ?
C46 C47 O6 C48 -174.3(15) . . . . ?
O1A U2 N1A C1A -93.3(11) . . . . ?
O2A U2 N1A C1A 86.5(11) . . . . ?
N3A U2 N1A C1A 173.0(10) . . . . ?
N4A U2 N1A C1A -96.5(17) . . . . ?
N6A U2 N1A C1A 12.3(10) . . . . ?
N5A U2 N1A C1A -10.6(12) . . . . ?
N2A U2 N1A C1A 171.9(12) . . . . ?
O1A U2 N1A C4A 51.4(12) . . . . ?
O2A U2 N1A C4A -128.8(12) . . . . ?
N3A U2 N1A C4A -42.3(13) . . . . ?
N4A U2 N1A C4A 48(2) . . . . ?
N6A U2 N1A C4A 157.0(13) . . . . ?
N5A U2 N1A C4A 134.1(11) . . . . ?
N2A U2 N1A C4A -43.4(11) . . . . ?
O1A U2 N2A C9A 117.3(11) . . . . ?
O2A U2 N2A C9A -62.7(11) . . . . ?
N3A U2 N2A C9A 19.1(10) . . . . ?
N4A U2 N2A C9A 35.2(12) . . . . ?
N6A U2 N2A C9A -140.8(10) . . . . ?
N1A U2 N2A C9A -162.0(12) . . . . ?
N5A U2 N2A C9A 36(3) . . . . ?
O1A U2 N2A C6A -62.3(14) . . . . ?
O2A U2 N2A C6A 117.7(14) . . . . ?
N3A U2 N2A C6A -160.5(15) . . . . ?
N4A U2 N2A C6A -144.5(13) . . . . ?
N6A U2 N2A C6A 39.6(15) . . . . ?
N1A U2 N2A C6A 18.4(13) . . . . ?
N5A U2 N2A C6A -143(3) . . . . ?
O1A U2 N3A C13A 88.3(11) . . . . ?
O2A U2 N3A C13A -91.5(11) . . . . ?
N4A U2 N3A C13A 12.0(10) . . . . ?
N6A U2 N3A C13A -87.5(18) . . . . ?
N1A U2 N3A C13A 173.6(10) . . . . ?
N5A U2 N3A C13A -3.0(12) . . . . ?
N2A U2 N3A C13A 174.8(12) . . . . ?
O1A U2 N3A C10A -112.8(11) . . . . ?
O2A U2 N3A C10A 67.4(11) . . . . ?
N4A U2 N3A C10A 170.8(12) . . . . ?
N6A U2 N3A C10A 71.4(18) . . . . ?
N1A U2 N3A C10A -27.5(12) . . . . ?
N5A U2 N3A C10A 155.9(10) . . . . ?
N2A U2 N3A C10A -26.3(10) . . . . ?
O1A U2 N4A C17A 69.6(11) . . . . ?
O2A U2 N4A C17A -110.2(11) . . . . ?
N3A U2 N4A C17A 173.1(12) . . . . ?
N6A U2 N4A C17A -27.0(12) . . . . ?
N1A U2 N4A C17A 72.8(19) . . . . ?
N5A U2 N4A C17A -22.8(10) . . . . ?
N2A U2 N4A C17A 157.0(10) . . . . ?
O1A U2 N4A C14A -102.7(11) . . . . ?
O2A U2 N4A C14A 77.5(11) . . . . ?
N3A U2 N4A C14A 0.9(10) . . . . ?
N6A U2 N4A C14A 160.7(10) . . . . ?
N1A U2 N4A C14A -99.4(17) . . . . ?
N5A U2 N4A C14A 165.0(12) . . . . ?
N2A U2 N4A C14A -15.2(12) . . . . ?
O1A U2 N5A C21A 120.0(12) . . . . ?
O2A U2 N5A C21A -60.0(12) . . . . ?
N3A U2 N5A C21A -142.7(11) . . . . ?
N4A U2 N5A C21A -157.7(12) . . . . ?
N6A U2 N5A C21A 18.4(11) . . . . ?
N1A U2 N5A C21A 40.6(12) . . . . ?
N2A U2 N5A C21A -159(3) . . . . ?
O1A U2 N5A C18A -59.6(9) . . . . ?
O2A U2 N5A C18A 120.4(9) . . . . ?
N3A U2 N5A C18A 37.7(10) . . . . ?
N4A U2 N5A C18A 22.8(9) . . . . ?
N6A U2 N5A C18A -161.2(10) . . . . ?
N1A U2 N5A C18A -139.0(9) . . . . ?
N2A U2 N5A C18A 22(3) . . . . ?
O1A U2 N6A C26A 86.0(11) . . . . ?
O2A U2 N6A C26A -94.2(11) . . . . ?
N3A U2 N6A C26A -98.1(17) . . . . ?
N4A U2 N6A C26A 173.2(10) . . . . ?
N1A U2 N6A C26A 10.8(10) . . . . ?
N5A U2 N6A C26A 169.2(12) . . . . ?
N2A U2 N6A C26A -11.1(12) . . . . ?
O1A U2 N6A C23A -126.2(13) . . . . ?
O2A U2 N6A C23A 53.6(13) . . . . ?
N3A U2 N6A C23A 50(2) . . . . ?
N4A U2 N6A C23A -39.1(14) . . . . ?
N1A U2 N6A C23A 158.5(14) . . . . ?
N5A U2 N6A C23A -43.0(12) . . . . ?
N2A U2 N6A C23A 136.6(12) . . . . ?
C4A N1A C1A C2A 2.8(18) . . . . ?
U2 N1A C1A C2A 154.1(10) . . . . ?
C4A N1A C1A C26A 175.2(14) . . . . ?
U2 N1A C1A C26A -33.5(18) . . . . ?
N1A C1A C2A C3A -6.5(19) . . . . ?
C26A C1A C2A C3A -177.6(16) . . . . ?
N1A C1A C2A C27A -171.9(14) . . . . ?
C26A C1A C2A C27A 17(3) . . . . ?
C1A C2A C3A C4A 7.3(18) . . . . ?
C27A C2A C3A C4A 172.6(14) . . . . ?
C1A C2A C3A C31A -176.2(14) . . . . ?
C27A C2A C3A C31A -11(3) . . . . ?
C1A N1A C4A C5A -160.9(15) . . . . ?
U2 N1A C4A C5A 51(2) . . . . ?
C1A N1A C4A C3A 1.7(16) . . . . ?
U2 N1A C4A C3A -146.0(9) . . . . ?
C2A C3A C4A C5A 156.2(16) . . . . ?
C31A C3A C4A C5A -21(2) . . . . ?
C2A C3A C4A N1A -6.0(18) . . . . ?
C31A C3A C4A N1A 177.0(12) . . . . ?
N1A C4A C5A C6A -8(3) . . . . ?
C3A C4A C5A C6A -166.6(15) . . . . ?
C9A N2A C6A C7A 4.3(17) . . . . ?
U2 N2A C6A C7A -176.0(10) . . . . ?
C9A N2A C6A C5A -174.5(14) . . . . ?
U2 N2A C6A C5A 5(2) . . . . ?
C4A C5A C6A N2A -21(2) . . . . ?
C4A C5A C6A C7A 160.3(16) . . . . ?
N2A C6A C7A C8A 0.2(19) . . . . ?
C5A C6A C7A C8A 178.8(15) . . . . ?
N2A C6A C7A C32A 171.3(13) . . . . ?
C5A C6A C7A C32A -10(2) . . . . ?
C6A C7A C8A C9A -4.3(17) . . . . ?
C32A C7A C8A C9A -174.3(15) . . . . ?
C6A C7A C8A C34A -175.2(15) . . . . ?
C32A C7A C8A C34A 15(3) . . . . ?
C6A N2A C9A C8A -7.1(17) . . . . ?
U2 N2A C9A C8A 173.2(9) . . . . ?
C6A N2A C9A C10A 168.5(12) . . . . ?
U2 N2A C9A C10A -11.3(17) . . . . ?
C7A C8A C9A N2A 7.7(19) . . . . ?
C34A C8A C9A N2A 177.7(15) . . . . ?
C7A C8A C9A C10A -166.7(16) . . . . ?
C34A C8A C9A C10A 3(3) . . . . ?
C13A N3A C10A C9A -165.5(11) . . . . ?
U2 N3A C10A C9A 32.3(16) . . . . ?
C13A N3A C10A C11A 5.6(16) . . . . ?
U2 N3A C10A C11A -156.6(9) . . . . ?
N2A C9A C10A N3A -11.4(18) . . . . ?
C8A C9A C10A N3A 163.0(16) . . . . ?
N2A C9A C10A C11A -179.5(16) . . . . ?
C8A C9A C10A C11A -5(3) . . . . ?
N3A C10A C11A C12A -6.5(18) . . . . ?
C9A C10A C11A C12A 162.0(17) . . . . ?
N3A C10A C11A C35A 169.5(14) . . . . ?
C9A C10A C11A C35A -22(3) . . . . ?
C10A C11A C12A C13A 4.9(19) . . . . ?
C35A C11A C12A C13A -170.9(15) . . . . ?
C10A C11A C12A C36A 172.2(14) . . . . ?
C35A C11A C12A C36A -4(3) . . . . ?
C10A N3A C13A C14A 175.2(12) . . . . ?
U2 N3A C13A C14A -23.0(17) . . . . ?
C10A N3A C13A C12A -2.5(16) . . . . ?
U2 N3A C13A C12A 159.2(10) . . . . ?
C11A C12A C13A C14A -178.5(18) . . . . ?
C36A C12A C13A C14A 15(3) . . . . ?
C11A C12A C13A N3A -1.8(19) . . . . ?
C36A C12A C13A N3A -168.4(14) . . . . ?
N3A C13A C14A N4A 20.7(18) . . . . ?
C12A C13A C14A N4A -162.7(18) . . . . ?
N3A C13A C14A C15A -162.0(16) . . . . ?
C12A C13A C14A C15A 15(3) . . . . ?
C17A N4A C14A C13A 174.4(12) . . . . ?
U2 N4A C14A C13A -12.3(17) . . . . ?
C17A N4A C14A C15A -3.7(16) . . . . ?
U2 N4A C14A C15A 169.6(8) . . . . ?
C13A C14A C15A C16A -177.9(17) . . . . ?
N4A C14A C15A C16A -0.5(17) . . . . ?
C13A C14A C15A C38A 11(3) . . . . ?
N4A C14A C15A C38A -172.0(13) . . . . ?
C14A C15A C16A C40A -173.8(13) . . . . ?
C38A C15A C16A C40A -2(2) . . . . ?
C14A C15A C16A C17A 4.0(16) . . . . ?
C38A C15A C16A C17A 176.0(12) . . . . ?
C14A N4A C17A C18A -166.0(12) . . . . ?
U2 N4A C17A C18A 20.7(17) . . . . ?
C14A N4A C17A C16A 6.2(16) . . . . ?
U2 N4A C17A C16A -167.2(8) . . . . ?
C15A C16A C17A N4A -6.3(16) . . . . ?
C40A C16A C17A N4A 171.5(13) . . . . ?
C15A C16A C17A C18A 163.6(16) . . . . ?
C40A C16A C17A C18A -19(3) . . . . ?
C21A N5A C18A C19A -3.9(15) . . . . ?
U2 N5A C18A C19A 175.8(8) . . . . ?
C21A N5A C18A C17A 157.4(11) . . . . ?
U2 N5A C18A C17A -22.9(15) . . . . ?
N4A C17A C18A N5A 2.9(18) . . . . ?
C16A C17A C18A N5A -166.5(15) . . . . ?
N4A C17A C18A C19A 159.0(15) . . . . ?
C16A C17A C18A C19A -10(3) . . . . ?
N5A C18A C19A C20A 3.9(16) . . . . ?
C17A C18A C19A C20A -152.8(16) . . . . ?
N5A C18A C19A C41A -169.4(12) . . . . ?
C17A C18A C19A C41A 34(3) . . . . ?
C18A C19A C20A C21A -2.4(16) . . . . ?
C41A C19A C20A C21A 171.0(13) . . . . ?
C18A C19A C20A C42A -179.5(12) . . . . ?
C41A C19A C20A C42A -6(2) . . . . ?
C18A N5A C21A C22A -177.7(13) . . . . ?
U2 N5A C21A C22A 3(2) . . . . ?
C18A N5A C21A C20A 2.3(15) . . . . ?
U2 N5A C21A C20A -177.3(8) . . . . ?
C19A C20A C21A C22A -179.9(14) . . . . ?
C42A C20A C21A C22A -3(2) . . . . ?
C19A C20A C21A N5A 0.1(16) . . . . ?
C42A C20A C21A N5A 177.1(12) . . . . ?
N5A C21A C22A C23A -18(2) . . . . ?
C20A C21A C22A C23A 161.7(14) . . . . ?
C21A C22A C23A N6A -7(2) . . . . ?
C21A C22A C23A C24A -169.1(14) . . . . ?
C26A N6A C23A C22A -158.9(14) . . . . ?
U2 N6A C23A C22A 49.2(19) . . . . ?
C26A N6A C23A C24A 5.7(16) . . . . ?
U2 N6A C23A C24A -146.2(10) . . . . ?
C22A C23A C24A C25A 158.7(14) . . . . ?
N6A C23A C24A C25A -4.9(17) . . . . ?
C22A C23A C24A C44A -21(2) . . . . ?
N6A C23A C24A C44A 175.0(12) . . . . ?
C23A C24A C25A C26A 1.8(17) . . . . ?
C44A C24A C25A C26A -178.0(14) . . . . ?
C23A C24A C25A C45A 171.8(13) . . . . ?
C44A C24A C25A C45A -8(3) . . . . ?
C23A N6A C26A C25A -4.8(17) . . . . ?
U2 N6A C26A C25A 150.5(10) . . . . ?
C23A N6A C26A C1A 174.6(13) . . . . ?
U2 N6A C26A C1A -30.0(17) . . . . ?
C24A C25A C26A N6A 1.9(19) . . . . ?
C45A C25A C26A N6A -167.9(13) . . . . ?
C24A C25A C26A C1A -177.3(17) . . . . ?
C45A C25A C26A C1A 13(3) . . . . ?
N1A C1A C26A N6A 42(2) . . . . ?
C2A C1A C26A N6A -147.6(16) . . . . ?
N1A C1A C26A C25A -139.2(18) . . . . ?
C2A C1A C26A C25A 32(3) . . . . ?
C3A C2A C27A C28A -72(2) . . . . ?
C1A C2A C27A C28A 89.5(18) . . . . ?
C2A C27A C28A C29A -174.9(12) . . . . ?
C30A O4A C29A O3A -11(3) . . . . ?
C30A O4A C29A C28A -172.9(18) . . . . ?
C27A C28A C29A O3A 42(2) . . . . ?
C27A C28A C29A O4A -156.1(16) . . . . ?
C8A C7A C32A C33A 93(2) . . . . ?
C6A C7A C32A C33A -76(2) . . . . ?
C11A C12A C36A C37A 82(2) . . . . ?
C13A C12A C36A C37A -111.9(19) . . . . ?
C16A C15A C38A C39A -86.7(18) . . . . ?
C14A C15A C38A C39A 83.7(19) . . . . ?
C19A C20A C42A C43A 83.7(18) . . . . ?
C21A C20A C42A C43A -93.0(18) . . . . ?
C24A C25A C45A C46A 68.3(19) . . . . ?
C26A C25A C45A C46A -123.8(16) . . . . ?
C25A C45A C46A C47A -179.4(11) . . . . ?
C48A O6A C47A O5A 3(3) . . . . ?
C48A O6A C47A C46A -179.2(12) . . . . ?
C45A C46A C47A O5A 131.8(18) . . . . ?
C45A C46A C47A O6A -46.3(18) . . . . ?
O1B U3 N1B C1B 82.6(12) 2_655 . . . ?
O1B U3 N1B C1B -97.9(12) . . . . ?
N3B U3 N1B C1B -99.4(18) 2_655 . . . ?
N3B U3 N1B C1B 168.9(11) . . . . ?
N1B U3 N1B C1B 8.3(9) 2_655 . . . ?
N2B U3 N1B C1B 167.8(13) . . . . ?
N2B U3 N1B C1B -13.3(13) 2_655 . . . ?
O1B U3 N1B C4B -127.1(14) 2_655 . . . ?
O1B U3 N1B C4B 52.4(14) . . . . ?
N3B U3 N1B C4B 51(2) 2_655 . . . ?
N3B U3 N1B C4B -40.7(15) . . . . ?
N1B U3 N1B C4B 158.6(17) 2_655 . . . ?
N2B U3 N1B C4B -41.9(13) . . . . ?
N2B U3 N1B C4B 137.1(13) 2_655 . . . ?
O1B U3 N2B C6B 116.5(14) 2_655 . . . ?
O1B U3 N2B C6B -64.5(14) . . . . ?
N3B U3 N2B C6B -145.5(13) 2_655 . . . ?
N3B U3 N2B C6B -163.0(14) . . . . ?
N1B U3 N2B C6B 15.9(13) . . . . ?
N1B U3 N2B C6B 36.6(14) 2_655 . . . ?
N2B U3 N2B C6B -154.0(13) 2_655 . . . ?
O1B U3 N2B C9B -62.3(10) 2_655 . . . ?
O1B U3 N2B C9B 116.7(10) . . . . ?
N3B U3 N2B C9B 35.8(11) 2_655 . . . ?
N3B U3 N2B C9B 18.3(9) . . . . ?
N1B U3 N2B C9B -162.8(11) . . . . ?
N1B U3 N2B C9B -142.2(9) 2_655 . . . ?
N2B U3 N2B C9B 27.3(9) 2_655 . . . ?
O1B U3 N3B C13B -99.7(12) 2_655 . . . ?
O1B U3 N3B C13B 79.8(12) . . . . ?
N3B U3 N3B C13B 4.2(9) 2_655 . . . ?
N1B U3 N3B C13B 164.4(11) . . . . ?
N1B U3 N3B C13B -98.3(18) 2_655 . . . ?
N2B U3 N3B C13B 165.6(13) . . . . ?
N2B U3 N3B C13B -13.5(13) 2_655 . . . ?
O1B U3 N3B C10B 72.9(11) 2_655 . . . ?
O1B U3 N3B C10B -107.6(11) . . . . ?
N3B U3 N3B C10B 176.8(14) 2_655 . . . ?
N1B U3 N3B C10B -23.0(12) . . . . ?
N1B U3 N3B C10B 74.3(19) 2_655 . . . ?
N2B U3 N3B C10B -21.8(10) . . . . ?
N2B U3 N3B C10B 159.0(10) 2_655 . . . ?
C4B N1B C1B C1B 179.2(16) . . . 2_655 ?
U3 N1B C1B C1B -22(2) . . . 2_655 ?
C4B N1B C1B C2B -6.6(19) . . . . ?
U3 N1B C1B C2B 151.9(11) . . . . ?
N1B C1B C2B C3B 3(2) . . . . ?
C1B C1B C2B C3B 176.7(19) 2_655 . . . ?
N1B C1B C2B C14B 178(2) . . . . ?
C1B C1B C2B C14B -9(4) 2_655 . . . ?
C1B C2B C3B C4B 2.0(18) . . . . ?
C14B C2B C3B C4B -173.9(15) . . . . ?
C1B C2B C3B C18B -176.6(15) . . . . ?
C14B C2B C3B C18B 8(3) . . . . ?
C2B C3B C4B C5B 159.7(16) . . . . ?
C18B C3B C4B C5B -22(3) . . . . ?
C2B C3B C4B N1B -6(2) . . . . ?
C18B C3B C4B N1B 172.2(14) . . . . ?
C1B N1B C4B C3B 7.8(18) . . . . ?
U3 N1B C4B C3B -146.9(12) . . . . ?
C1B N1B C4B C5B -160.0(15) . . . . ?
U3 N1B C4B C5B 45(2) . . . . ?
C3B C4B C5B C6B -167.2(17) . . . . ?
N1B C4B C5B C6B -2(3) . . . . ?
C4B C5B C6B N2B -24(3) . . . . ?
C4B C5B C6B C7B 162.0(16) . . . . ?
C9B N2B C6B C5B -173.7(15) . . . . ?
U3 N2B C6B C5B 7(3) . . . . ?
C9B N2B C6B C7B 1.4(17) . . . . ?
U3 N2B C6B C7B -177.4(9) . . . . ?
C5B C6B C7B C8B 177.4(16) . . . . ?
N2B C6B C7B C8B 2.3(19) . . . . ?
C5B C6B C7B C19B -6(2) . . . . ?
N2B C6B C7B C19B 178.3(13) . . . . ?
C6B C7B C8B C9B -4.7(18) . . . . ?
C19B C7B C8B C9B 179.7(15) . . . . ?
C6B C7B C8B C21B 179.8(14) . . . . ?
C19B C7B C8B C21B 4(3) . . . . ?
C6B N2B C9B C10B 165.1(13) . . . . ?
U3 N2B C9B C10B -15.8(17) . . . . ?
C6B N2B C9B C8B -4.2(16) . . . . ?
U3 N2B C9B C8B 174.9(9) . . . . ?
C7B C8B C9B N2B 5.7(18) . . . . ?
C21B C8B C9B N2B -179.0(14) . . . . ?
C7B C8B C9B C10B -161.4(16) . . . . ?
C21B C8B C9B C10B 14(3) . . . . ?
N2B C9B C10B C11B -167.8(17) . . . . ?
C8B C9B C10B C11B -2(3) . . . . ?
N2B C9B C10B N3B -1.6(19) . . . . ?
C8B C9B C10B N3B 164.5(15) . . . . ?
C13B N3B C10B C11B 6.8(16) . . . . ?
U3 N3B C10B C11B -167.4(9) . . . . ?
C13B N3B C10B C9B -163.4(12) . . . . ?
U3 N3B C10B C9B 22.4(17) . . . . ?
C9B C10B C11B C12B 160.6(18) . . . . ?
N3B C10B C11B C12B -5.7(18) . . . . ?
C9B C10B C11B C22B -19(3) . . . . ?
N3B C10B C11B C22B 174.3(14) . . . . ?
C10B C11B C12B C13B 2.0(17) . . . . ?
C22B C11B C12B C13B -177.9(12) . . . . ?
C10B C11B C12B C23B -175.5(14) . . . . ?
C22B C11B C12B C23B 5(2) . . . . ?
C10B N3B C13B C12B -5.7(16) . . . . ?
U3 N3B C13B C12B 168.2(9) . . . . ?
C10B N3B C13B C13B 175.8(14) . . . 2_655 ?
U3 N3B C13B C13B -10(2) . . . 2_655 ?
C11B C12B C13B N3B 2.6(17) . . . . ?
C23B C12B C13B N3B -179.9(14) . . . . ?
C11B C12B C13B C13B -179(2) . . . 2_655 ?
C23B C12B C13B C13B -2(3) . . . 2_655 ?
C8B C7B C19B C20B 97(2) . . . . ?
C6B C7B C19B C20B -78.0(18) . . . . ?
C11B C12B C23B C24B 78(2) . . . . ?
C13B C12B C23B C24B -99(2) . . . . ?
C3B C2B C14B C15B -133.9(16) . . . . ?
C1B C2B C14B C15B 53(3) . . . . ?
C2B C14B C15B C16B 79(4) . . . . ?
C17B O3B C16B O2B 1(5) . . . . ?
C17B O3B C16B C15B -159(4) . . . . ?
C14B C15B C16B O2B 21(5) . . . . ?
C14B C15B C16B O3B -180(4) . . . . ?
C1D C1D C2D C3D 171.9(19) 2_554 . . . ?
