#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:41:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179858 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/54/7015417.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_7015417
loop_
_publ_author_name
'Hardwick, Helen C.'
'Royal, Drew S.'
'Helliwell, Madeleine'
'Pope, Simon J. A.'
'Ashton, Lorna'
'Goodacre, Roy'
'Sharrad, Clint A.'
_publ_section_title
;
 Structural, spectroscopic and redox properties of uranyl complexes
 with a maleonitrile containing ligand.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5939
_journal_page_last               5952
_journal_paper_doi               10.1039/c0dt01580f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C31 H33 N7 O4 U'
_chemical_formula_weight         805.67
_chemical_name_systematic        '[UO2(salmnt(Et2N)2)(py)]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-08-24T12:42:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 91.028(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   11.524(5)
_cell_length_b                   27.818(5)
_cell_length_c                   19.211(5)
_cell_measurement_reflns_used    5893
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.20
_cell_volume                     6158(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1992)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0828
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43986
_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    5.32
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.377650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.54
_refine_diff_density_min         -1.727
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         11235
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0371P)²+8.3099P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0966
_reflns_number_gt                8510
_reflns_number_total             11235
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01580f.txt
_cod_data_source_block           bcas119p21na
_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.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7015417
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.80271(2) 0.189389(10) 0.763163(14) 0.01572(8) Uani 1 1 d . . .
U2 U 0.29031(2) 0.053028(10) 0.748975(14) 0.01527(8) Uani 1 1 d . . .
O4 O 0.6315(4) 0.20220(19) 0.8117(3) 0.0264(13) Uani 1 1 d . . .
O6 O 0.3488(4) 0.04408(18) 0.8349(2) 0.0199(12) Uani 1 1 d . . .
O7 O 0.4682(4) 0.04266(18) 0.7066(3) 0.0216(12) Uani 1 1 d . . .
N2 N 0.9006(5) 0.1159(2) 0.7072(3) 0.0175(14) Uani 1 1 d . . .
O2 O 0.7331(5) 0.19786(19) 0.6798(3) 0.0245(13) Uani 1 1 d . . .
O5 O 0.2324(4) 0.05818(17) 0.6625(3) 0.0192(11) Uani 1 1 d . . .
N1 N 1.2531(5) 0.2686(2) 0.5582(3) 0.0204(15) Uani 1 1 d . . .
N14 N 0.2936(6) -0.0398(2) 0.7389(3) 0.0216(15) Uani 1 1 d . . .
N13 N -0.1586(5) -0.0381(2) 0.9356(3) 0.0208(15) Uani 1 1 d . . .
N12 N 0.1852(5) 0.1248(2) 0.8062(3) 0.0177(14) Uani 1 1 d . . .
N8 N 0.7278(5) 0.0166(2) 0.5196(3) 0.0194(14) Uani 1 1 d . . .
O8 O 0.1150(4) 0.03014(17) 0.7814(3) 0.0181(12) Uani 1 1 d . . .
O3 O 0.9728(4) 0.21276(18) 0.7196(3) 0.0190(12) Uani 1 1 d . . .
C14 C 0.7560(6) 0.0675(3) 0.7630(4) 0.0185(17) Uani 1 1 d . . .
N4 N 0.6747(6) -0.0176(2) 0.7878(4) 0.0269(16) Uani 1 1 d . . .
C47 C 0.0987(6) 0.1221(3) 0.8506(4) 0.0154(16) Uani 1 1 d . . .
H47 H 0.0778 0.1505 0.8724 0.018 Uiso 1 1 calc R . .
N7 N 0.7863(5) 0.2806(2) 0.7882(3) 0.0235(16) Uani 1 1 d . . .
N5 N 0.7046(5) 0.1080(2) 0.7922(3) 0.0194(14) Uani 1 1 d . . .
N9 N 0.3793(5) 0.1369(2) 0.7240(3) 0.0173(9) Uani 1 1 d U . .
C48 C 0.0348(6) 0.0807(2) 0.8683(4) 0.0146(16) Uani 1 1 d . . .
C35 C 0.7401(6) -0.0338(3) 0.5368(4) 0.0215(18) Uani 1 1 d . . .
H35A H 0.7391 -0.0373 0.587 0.026 Uiso 1 1 calc R . .
H35B H 0.815 -0.0449 0.5211 0.026 Uiso 1 1 calc R . .
C43 C 0.3273(6) 0.1761(3) 0.7538(4) 0.0150(16) Uani 1 1 d . . .
C46 C 0.1824(6) 0.2122(3) 0.8274(4) 0.0174(17) Uani 1 1 d . . .
C4 C 1.2642(7) 0.3158(3) 0.5906(4) 0.0276(19) Uani 1 1 d . . .
H4A H 1.3422 0.3277 0.5837 0.033 Uiso 1 1 calc R . .
H4B H 1.2532 0.3125 0.6403 0.033 Uiso 1 1 calc R . .
C39 C 0.5261(6) 0.1104(3) 0.6402(4) 0.0171(10) Uani 1 1 d U . .
C61 C 0.1993(7) -0.1148(3) 0.7158(4) 0.027(2) Uani 1 1 d . . .
H61 H 0.1329 -0.1312 0.7014 0.033 Uiso 1 1 calc R . .
C5 C 1.1882(6) 0.2328(3) 0.5848(4) 0.0197(17) Uani 1 1 d . . .
O1 O 0.8705(4) 0.18318(17) 0.8465(2) 0.0188(11) Uani 1 1 d . . .
C51 C -0.0962(6) 0.0003(3) 0.9140(4) 0.0199(17) Uani 1 1 d . . .
C7 C 1.1314(6) 0.1488(3) 0.5858(4) 0.0197(17) Uani 1 1 d . . .
H7 H 1.1408 0.118 0.5682 0.024 Uiso 1 1 calc R . .
C45 C 0.2333(6) 0.1705(3) 0.7954(4) 0.0156(16) Uani 1 1 d . . .
C24 C 0.3323(7) 0.3127(3) 0.9375(4) 0.030(2) Uani 1 1 d . . .
H24A H 0.3525 0.3462 0.9397 0.045 Uiso 1 1 calc R . .
H24B H 0.2502 0.3092 0.9431 0.045 Uiso 1 1 calc R . .
H24C H 0.3539 0.2999 0.8932 0.045 Uiso 1 1 calc R . .
C18 C 0.4724(7) 0.1213(3) 0.9217(4) 0.0223(18) Uani 1 1 d . . .
H18 H 0.4605 0.0885 0.9276 0.027 Uiso 1 1 calc R . .
C34 C 0.6460(7) -0.0654(3) 0.5048(4) 0.0249(19) Uani 1 1 d . . .
H34A H 0.6591 -0.0982 0.5184 0.037 Uiso 1 1 calc R . .
H34B H 0.6479 -0.0629 0.455 0.037 Uiso 1 1 calc R . .
H34C H 0.5716 -0.0551 0.5208 0.037 Uiso 1 1 calc R . .
C37 C 0.6593(6) 0.0975(3) 0.5455(4) 0.0226(18) Uani 1 1 d . . .
H37 H 0.702 0.1101 0.5092 0.027 Uiso 1 1 calc R . .
C38 C 0.5958(6) 0.1271(3) 0.5849(4) 0.0210(18) Uani 1 1 d . . .
H38 H 0.5975 0.1599 0.5756 0.025 Uiso 1 1 calc R . .
C54 C -0.1648(6) -0.0826(3) 0.8953(4) 0.0245(18) Uani 1 1 d . . .
H54A H -0.1607 -0.0749 0.8462 0.029 Uiso 1 1 calc R . .
H54B H -0.2393 -0.0978 0.9031 0.029 Uiso 1 1 calc R . .
C41 C 0.5944(6) 0.0293(3) 0.6141(4) 0.0191(17) Uani 1 1 d . . .
H41 H 0.5951 -0.0034 0.6241 0.023 Uiso 1 1 calc R . .
C59 C 0.3958(8) -0.1139(3) 0.7561(5) 0.035(2) Uani 1 1 d . . .
H59 H 0.4634 -0.1298 0.7698 0.043 Uiso 1 1 calc R . .
C56 C -0.2313(6) -0.0353(3) 0.9983(4) 0.0236(18) Uani 1 1 d . . .
H56A H -0.1934 -0.0146 1.0324 0.028 Uiso 1 1 calc R . .
H56B H -0.2377 -0.0671 1.0185 0.028 Uiso 1 1 calc R . .
N11 N 0.1415(6) 0.2450(2) 0.8525(4) 0.0256(16) Uani 1 1 d . . .
C57 C -0.3535(7) -0.0158(3) 0.9824(5) 0.035(2) Uani 1 1 d . . .
H57A H -0.3967 -0.0145 1.0246 0.053 Uiso 1 1 calc R . .
H57B H -0.3924 -0.0366 0.9496 0.053 Uiso 1 1 calc R . .
H57C H -0.3479 0.0159 0.9629 0.053 Uiso 1 1 calc R . .
N3 N 0.9271(6) -0.0077(3) 0.6651(4) 0.0274(16) Uani 1 1 d . . .
C49 C -0.0465(7) 0.0844(3) 0.9221(4) 0.0229(18) Uani 1 1 d . . .
H49 H -0.0576 0.1143 0.9426 0.027 Uiso 1 1 calc R . .
C60 C 0.2992(8) -0.1395(3) 0.7344(4) 0.034(2) Uani 1 1 d . . .
H60 H 0.3012 -0.1729 0.7323 0.041 Uiso 1 1 calc R . .
C13 C 0.8929(6) 0.0273(3) 0.6909(4) 0.0216(18) Uani 1 1 d . . .
C23 C 0.3971(7) 0.2854(3) 0.9959(4) 0.0265(19) Uani 1 1 d . . .
H23A H 0.4799 0.2897 0.9906 0.032 Uiso 1 1 calc R . .
H23B H 0.3761 0.2989 1.0405 0.032 Uiso 1 1 calc R . .
C30 C 0.6679(8) 0.3510(3) 0.7853(5) 0.039(2) Uani 1 1 d . . .
H30 H 0.5966 0.3652 0.7748 0.046 Uiso 1 1 calc R . .
C11 C 0.9873(6) 0.1167(3) 0.6629(4) 0.0180(17) Uani 1 1 d . . .
H11 H 1.0089 0.0871 0.6449 0.022 Uiso 1 1 calc R . .
C32 C 0.9121(6) 0.0569(3) 0.4879(4) 0.0254(18) Uani 1 1 d . . .
H32A H 0.9544 0.0688 0.4488 0.038 Uiso 1 1 calc R . .
H32B H 0.9571 0.0327 0.5115 0.038 Uiso 1 1 calc R . .
H32C H 0.8971 0.0829 0.5193 0.038 Uiso 1 1 calc R . .
C44 C 0.3701(6) 0.2246(3) 0.7422(4) 0.0204(18) Uani 1 1 d . . .
C19 C 0.4094(7) 0.1519(3) 0.9601(4) 0.0208(18) Uani 1 1 d . . .
H19 H 0.3544 0.1401 0.9906 0.025 Uiso 1 1 calc R . .
C26 C 0.3295(7) 0.1988(3) 1.1105(4) 0.029(2) Uani 1 1 d . . .
H26A H 0.267 0.1885 1.1394 0.043 Uiso 1 1 calc R . .
H26B H 0.3728 0.2237 1.1338 0.043 Uiso 1 1 calc R . .
H26C H 0.3796 0.172 1.1015 0.043 Uiso 1 1 calc R . .
C2 C 1.3177(7) 0.2627(3) 0.4929(4) 0.029(2) Uani 1 1 d . . .
H2A H 1.3204 0.2933 0.4687 0.035 Uiso 1 1 calc R . .
H2B H 1.277 0.24 0.4629 0.035 Uiso 1 1 calc R . .
C27 C 0.8720(7) 0.3066(3) 0.8157(4) 0.030(2) Uani 1 1 d . . .
H27 H 0.9429 0.2919 0.8253 0.035 Uiso 1 1 calc R . .
C29 C 0.7564(9) 0.3782(3) 0.8127(5) 0.045(3) Uani 1 1 d . . .
H29 H 0.7476 0.4111 0.819 0.054 Uiso 1 1 calc R . .
C17 C 0.5566(6) 0.1364(3) 0.8723(4) 0.0184(17) Uani 1 1 d . . .
C62 C 0.1998(7) -0.0654(3) 0.7190(4) 0.0237(18) Uani 1 1 d . . .
H62 H 0.1322 -0.0489 0.7069 0.028 Uiso 1 1 calc R . .
C31 C 0.6844(7) 0.3030(3) 0.7732(4) 0.0235(19) Uani 1 1 d . . .
H31 H 0.6236 0.2851 0.7541 0.028 Uiso 1 1 calc R . .
C28 C 0.8593(9) 0.3555(3) 0.8308(5) 0.043(3) Uani 1 1 d . . .
H28 H 0.9192 0.3724 0.8526 0.052 Uiso 1 1 calc R . .
C55 C -0.0682(7) -0.1184(3) 0.9139(5) 0.029(2) Uani 1 1 d . . .
H55A H -0.0769 -0.1467 0.8857 0.043 Uiso 1 1 calc R . .
H55B H -0.073 -0.127 0.9621 0.043 Uiso 1 1 calc R . .
H55C H 0.0058 -0.1039 0.9055 0.043 Uiso 1 1 calc R . .
N6 N 0.3707(5) 0.2344(2) 0.9955(3) 0.0233(15) Uani 1 1 d . . .
C3 C 1.1777(8) 0.3522(3) 0.5617(5) 0.036(2) Uani 1 1 d . . .
H3A H 1.1888 0.3825 0.5849 0.054 Uiso 1 1 calc R . .
H3B H 1.1002 0.3409 0.5692 0.054 Uiso 1 1 calc R . .
H3C H 1.1894 0.3562 0.5127 0.054 Uiso 1 1 calc R . .
C25 C 0.2813(7) 0.2177(3) 1.0432(4) 0.027(2) Uani 1 1 d . . .
H25A H 0.2363 0.1925 1.0205 0.033 Uiso 1 1 calc R . .
H25B H 0.2291 0.2441 1.0529 0.033 Uiso 1 1 calc R . .
C1 C 1.4424(7) 0.2448(4) 0.5067(5) 0.041(2) Uani 1 1 d . . .
H1A H 1.4813 0.2411 0.4633 0.062 Uiso 1 1 calc R . .
H1B H 1.44 0.2143 0.5303 0.062 Uiso 1 1 calc R . .
H1C H 1.4835 0.2676 0.5353 0.062 Uiso 1 1 calc R . .
N10 N 0.4025(5) 0.2628(2) 0.7326(3) 0.0225(15) Uani 1 1 d . . .
C10 C 1.1127(6) 0.2408(3) 0.6410(4) 0.0193(17) Uani 1 1 d . . .
H10 H 1.1087 0.2713 0.6606 0.023 Uiso 1 1 calc R . .
C42 C 0.4616(6) 0.1449(3) 0.6771(4) 0.0169(9) Uani 1 1 d U . .
H42 H 0.4783 0.177 0.6678 0.02 Uiso 1 1 calc R . .
C50 C -0.1099(7) 0.0463(3) 0.9456(4) 0.0212(18) Uani 1 1 d . . .
H50 H -0.1616 0.0504 0.9817 0.025 Uiso 1 1 calc R . .
C21 C 0.5079(6) 0.2186(3) 0.9045(4) 0.0193(17) Uani 1 1 d . . .
H21 H 0.5206 0.2514 0.8993 0.023 Uiso 1 1 calc R . .
C40 C 0.5271(6) 0.0600(3) 0.6539(4) 0.0185(17) Uani 1 1 d . . .
C12 C 0.8493(6) 0.0710(3) 0.7211(4) 0.0167(16) Uani 1 1 d . . .
C8 C 1.0504(6) 0.1561(3) 0.6398(4) 0.0159(16) Uani 1 1 d . . .
C33 C 0.7972(7) 0.0353(3) 0.4624(4) 0.0234(18) Uani 1 1 d . . .
H33A H 0.7528 0.0598 0.4376 0.028 Uiso 1 1 calc R . .
H33B H 0.8128 0.0095 0.43 0.028 Uiso 1 1 calc R . .
C15 C 0.7104(6) 0.0202(3) 0.7765(4) 0.0205(18) Uani 1 1 d . . .
C53 C 0.0456(6) 0.0347(3) 0.8358(4) 0.0157(16) Uani 1 1 d . . .
C52 C -0.0179(6) -0.0044(3) 0.8583(4) 0.0191(17) Uani 1 1 d . . .
H52 H -0.0093 -0.034 0.8366 0.023 Uiso 1 1 calc R . .
C36 C 0.6623(6) 0.0468(3) 0.5584(4) 0.0202(17) Uani 1 1 d . . .
C22 C 0.5689(6) 0.1866(3) 0.8630(4) 0.0195(17) Uani 1 1 d . . .
C16 C 0.6173(6) 0.1008(3) 0.8358(4) 0.0184(17) Uani 1 1 d . . .
H16 H 0.5944 0.0691 0.8427 0.022 Uiso 1 1 calc R . .
C9 C 1.0435(6) 0.2038(3) 0.6679(4) 0.0173(17) Uani 1 1 d . . .
C20 C 0.4274(6) 0.2028(3) 0.9539(4) 0.0191(17) Uani 1 1 d . . .
C58 C 0.3906(7) -0.0641(3) 0.7573(4) 0.0272(19) Uani 1 1 d . . .
H58 H 0.4562 -0.0469 0.7712 0.033 Uiso 1 1 calc R . .
C6 C 1.1954(6) 0.1849(3) 0.5588(4) 0.0256(19) Uani 1 1 d . . .
H6 H 1.2452 0.1783 0.5224 0.031 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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 0.006 '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 177.9(2) . . ?
O1 U1 O4 90.9(2) . . ?
O2 U1 O4 88.1(2) . . ?
O1 U1 O3 89.5(2) . . ?
O2 U1 O3 90.5(2) . . ?
O4 U1 O3 153.84(18) . . ?
O1 U1 N2 96.3(2) . . ?
O2 U1 N2 85.6(2) . . ?
O4 U1 N2 134.34(19) . . ?
O3 U1 N2 71.49(18) . . ?
O1 U1 N7 87.7(2) . . ?
O2 U1 N7 90.2(2) . . ?
O4 U1 N7 72.37(19) . . ?
O3 U1 N7 81.51(18) . . ?
N2 U1 N7 152.62(19) . . ?
O1 U1 N5 84.7(2) . . ?
O2 U1 N5 96.7(2) . . ?
O4 U1 N5 69.93(19) . . ?
O3 U1 N5 136.09(18) . . ?
N2 U1 N5 66.00(19) . . ?
N7 U1 N5 141.36(19) . . ?
O5 U2 O6 176.6(2) . . ?
O5 U2 O8 87.6(2) . . ?
O6 U2 O8 91.8(2) . . ?
O5 U2 O7 90.1(2) . . ?
O6 U2 O7 89.2(2) . . ?
O8 U2 O7 155.52(18) . . ?
O5 U2 N14 90.9(2) . . ?
O6 U2 N14 85.7(2) . . ?
O8 U2 N14 75.48(19) . . ?
O7 U2 N14 80.20(19) . . ?
O5 U2 N12 99.4(2) . . ?
O6 U2 N12 83.5(2) . . ?
O8 U2 N12 70.53(18) . . ?
O7 U2 N12 133.80(18) . . ?
N14 U2 N12 143.87(19) . . ?
O5 U2 N9 84.2(2) . . ?
O6 U2 N9 98.7(2) . . ?
O8 U2 N9 132.41(18) . . ?
O7 U2 N9 71.41(18) . . ?
N14 U2 N9 151.14(19) . . ?
N12 U2 N9 64.86(19) . . ?
C22 O4 U1 140.3(5) . . ?
C40 O7 U2 136.0(4) . . ?
C11 N2 C12 117.5(6) . . ?
C11 N2 U1 126.5(5) . . ?
C12 N2 U1 115.8(4) . . ?
C5 N1 C4 123.2(6) . . ?
C5 N1 C2 122.0(7) . . ?
C4 N1 C2 114.9(6) . . ?
C62 N14 C58 117.8(7) . . ?
C62 N14 U2 122.5(5) . . ?
C58 N14 U2 119.6(5) . . ?
C51 N13 C54 121.8(6) . . ?
C51 N13 C56 121.2(6) . . ?
C54 N13 C56 116.8(6) . . ?
C47 N12 C45 116.8(6) . . ?
C47 N12 U2 126.3(5) . . ?
C45 N12 U2 116.5(4) . . ?
C36 N8 C35 121.8(6) . . ?
C36 N8 C33 120.4(6) . . ?
C35 N8 C33 117.6(6) . . ?
C53 O8 U2 139.0(4) . . ?
C9 O3 U1 141.4(4) . . ?
C12 C14 N5 121.7(7) . . ?
C12 C14 C15 117.8(7) . . ?
N5 C14 C15 120.5(6) . . ?
N12 C47 C48 127.1(7) . . ?
N12 C47 H47 116.4 . . ?
C48 C47 H47 116.4 . . ?
C27 N7 C31 118.0(7) . . ?
C27 N7 U1 123.5(5) . . ?
C31 N7 U1 118.5(5) . . ?
C16 N5 C14 117.3(6) . . ?
C16 N5 U1 127.0(5) . . ?
C14 N5 U1 115.4(4) . . ?
C42 N9 C43 117.8(6) . . ?
C42 N9 U2 124.2(5) . . ?
C43 N9 U2 117.4(4) . . ?
C47 C48 C49 118.2(7) . . ?
C47 C48 C53 125.0(6) . . ?
C49 C48 C53 116.8(6) . . ?
N8 C35 C34 113.7(6) . . ?
N8 C35 H35A 108.8 . . ?
C34 C35 H35A 108.8 . . ?
N8 C35 H35B 108.8 . . ?
C34 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C45 C43 N9 120.6(7) . . ?
C45 C43 C44 118.0(7) . . ?
N9 C43 C44 121.3(6) . . ?
N11 C46 C45 179.6(9) . . ?
N1 C4 C3 113.1(7) . . ?
N1 C4 H4A 109 . . ?
C3 C4 H4A 109 . . ?
N1 C4 H4B 109 . . ?
C3 C4 H4B 109 . . ?
H4A C4 H4B 107.8 . . ?
C42 C39 C38 117.6(7) . . ?
C42 C39 C40 125.3(7) . . ?
C38 C39 C40 117.0(7) . . ?
C60 C61 C62 118.9(8) . . ?
C60 C61 H61 120.6 . . ?
C62 C61 H61 120.6 . . ?
N1 C5 C10 121.6(7) . . ?
N1 C5 C6 121.4(7) . . ?
C10 C5 C6 117.0(7) . . ?
N13 C51 C52 120.4(7) . . ?
N13 C51 C50 120.9(7) . . ?
C52 C51 C50 118.7(7) . . ?
C6 C7 C8 122.8(7) . . ?
C6 C7 H7 118.6 . . ?
C8 C7 H7 118.6 . . ?
C43 C45 N12 120.6(6) . . ?
C43 C45 C46 119.4(7) . . ?
N12 C45 C46 119.9(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C18 C17 123.8(7) . . ?
C19 C18 H18 118.1 . . ?
C17 C18 H18 118.1 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C38 C37 C36 121.2(7) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 122.8(7) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 H38 118.6 . . ?
N13 C54 C55 113.5(6) . . ?
N13 C54 H54A 108.9 . . ?
C55 C54 H54A 108.9 . . ?
N13 C54 H54B 108.9 . . ?
C55 C54 H54B 108.9 . . ?
H54A C54 H54B 107.7 . . ?
C40 C41 C36 121.6(7) . . ?
C40 C41 H41 119.2 . . ?
C36 C41 H41 119.2 . . ?
C60 C59 C58 119.0(8) . . ?
C60 C59 H59 120.5 . . ?
C58 C59 H59 120.5 . . ?
N13 C56 C57 112.8(7) . . ?
N13 C56 H56A 109 . . ?
C57 C56 H56A 109 . . ?
N13 C56 H56B 109 . . ?
C57 C56 H56B 109 . . ?
H56A C56 H56B 107.8 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C50 C49 C48 123.3(7) . . ?
C50 C49 H49 118.3 . . ?
C48 C49 H49 118.3 . . ?
C61 C60 C59 119.0(8) . . ?
C61 C60 H60 120.5 . . ?
C59 C60 H60 120.5 . . ?
N3 C13 C12 178.5(8) . . ?
N6 C23 C24 112.4(6) . . ?
N6 C23 H23A 109.1 . . ?
C24 C23 H23A 109.1 . . ?
N6 C23 H23B 109.1 . . ?
C24 C23 H23B 109.1 . . ?
H23A C23 H23B 107.9 . . ?
C29 C30 C31 119.9(9) . . ?
C29 C30 H30 120 . . ?
C31 C30 H30 120 . . ?
N2 C11 C8 128.5(7) . . ?
N2 C11 H11 115.7 . . ?
C8 C11 H11 115.7 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N10 C44 C43 179.2(9) . . ?
C18 C19 C20 119.9(7) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C2 C1 111.8(7) . . ?
N1 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N1 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
N7 C27 C28 122.2(9) . . ?
N7 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C30 C29 C28 118.4(8) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
C16 C17 C22 125.5(7) . . ?
C16 C17 C18 118.2(7) . . ?
C22 C17 C18 116.3(7) . . ?
N14 C62 C61 123.0(8) . . ?
N14 C62 H62 118.5 . . ?
C61 C62 H62 118.5 . . ?
N7 C31 C30 122.3(8) . . ?
N7 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C29 C28 C27 119.0(9) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C20 N6 C23 122.0(6) . . ?
C20 N6 C25 120.8(6) . . ?
C23 N6 C25 117.2(6) . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N6 C25 C26 113.4(7) . . ?
N6 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
N6 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C9 C10 C5 121.7(7) . . ?
C9 C10 H10 119.2 . . ?
C5 C10 H10 119.2 . . ?
N9 C42 C39 127.6(7) . . ?
N9 C42 H42 116.2 . . ?
C39 C42 H42 116.2 . . ?
C49 C50 C51 119.4(7) . . ?
C49 C50 H50 120.3 . . ?
C51 C50 H50 120.3 . . ?
C22 C21 C20 122.1(7) . . ?
C22 C21 H21 119 . . ?
C20 C21 H21 119 . . ?
O7 C40 C41 119.8(7) . . ?
O7 C40 C39 119.8(7) . . ?
C41 C40 C39 120.3(7) . . ?
C14 C12 N2 121.0(7) . . ?
C14 C12 C13 117.7(7) . . ?
N2 C12 C13 121.4(6) . . ?
C11 C8 C7 118.2(7) . . ?
C11 C8 C9 125.2(7) . . ?
C7 C8 C9 116.6(7) . . ?
N8 C33 C32 112.4(6) . . ?
N8 C33 H33A 109.1 . . ?
C32 C33 H33A 109.1 . . ?
N8 C33 H33B 109.1 . . ?
C32 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
N4 C15 C14 179.3(9) . . ?
O8 C53 C52 119.8(7) . . ?
O8 C53 C48 119.1(6) . . ?
C52 C53 C48 121.0(6) . . ?
C53 C52 C51 120.7(7) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
N8 C36 C41 121.2(7) . . ?
N8 C36 C37 121.8(7) . . ?
C41 C36 C37 117.0(7) . . ?
O4 C22 C21 120.7(7) . . ?
O4 C22 C17 118.7(7) . . ?
C21 C22 C17 120.4(7) . . ?
N5 C16 C17 126.3(7) . . ?
N5 C16 H16 116.8 . . ?
C17 C16 H16 116.8 . . ?
O3 C9 C10 119.9(7) . . ?
O3 C9 C8 119.8(6) . . ?
C10 C9 C8 120.2(7) . . ?
N6 C20 C21 121.5(7) . . ?
N6 C20 C19 121.0(7) . . ?
C21 C20 C19 117.4(7) . . ?
N14 C58 C59 122.2(8) . . ?
N14 C58 H58 118.9 . . ?
C59 C58 H58 118.9 . . ?
C7 C6 C5 121.6(7) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
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 1.776(5) . ?
U1 O2 1.794(5) . ?
U1 O4 2.226(5) . ?
U1 O3 2.242(5) . ?
U1 N2 2.580(6) . ?
U1 N7 2.591(7) . ?
U1 N5 2.595(6) . ?
U2 O5 1.785(5) . ?
U2 O6 1.789(5) . ?
U2 O8 2.219(5) . ?
U2 O7 2.239(5) . ?
U2 N14 2.589(6) . ?
U2 N12 2.590(6) . ?
U2 N9 2.596(6) . ?
O4 C22 1.305(9) . ?
O7 C40 1.320(9) . ?
N2 C11 1.324(9) . ?
N2 C12 1.409(9) . ?
N1 C5 1.351(9) . ?
N1 C4 1.456(10) . ?
N1 C2 1.480(10) . ?
N14 C62 1.343(9) . ?
N14 C58 1.349(10) . ?
N13 C51 1.357(9) . ?
N13 C54 1.463(10) . ?
N13 C56 1.481(9) . ?
N12 C47 1.325(9) . ?
N12 C45 1.405(9) . ?
N8 C36 1.360(9) . ?
N8 C35 1.445(9) . ?
N8 C33 1.467(9) . ?
O8 C53 1.332(8) . ?
O3 C9 1.320(8) . ?
C14 C12 1.359(10) . ?
C14 N5 1.395(9) . ?
C14 C15 1.441(11) . ?
N4 C15 1.153(10) . ?
C47 C48 1.412(10) . ?
C47 H47 0.93 . ?
N7 C27 1.326(10) . ?
N7 C31 1.355(9) . ?
N5 C16 1.336(9) . ?
N9 C42 1.338(9) . ?
N9 C43 1.375(9) . ?
C48 C49 1.411(10) . ?
C48 C53 1.429(10) . ?
C35 C34 1.518(10) . ?
C35 H35A 0.97 . ?
C35 H35B 0.97 . ?
C43 C45 1.365(10) . ?
C43 C44 1.455(11) . ?
C46 N11 1.138(9) . ?
C46 C45 1.441(10) . ?
C4 C3 1.520(11) . ?
C4 H4A 0.97 . ?
C4 H4B 0.97 . ?
C39 C42 1.412(10) . ?
C39 C38 1.421(10) . ?
C39 C40 1.428(10) . ?
C61 C60 1.382(12) . ?
C61 C62 1.375(11) . ?
C61 H61 0.93 . ?
C5 C10 1.417(10) . ?
C5 C6 1.426(11) . ?
C51 C52 1.418(10) . ?
C51 C50 1.425(10) . ?
C7 C6 1.355(11) . ?
C7 C8 1.424(10) . ?
C7 H7 0.93 . ?
C24 C23 1.538(11) . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C18 C19 1.348(10) . ?
C18 C17 1.433(10) . ?
C18 H18 0.93 . ?
C34 H34A 0.96 . ?
C34 H34B 0.96 . ?
C34 H34C 0.96 . ?
C37 C38 1.344(10) . ?
C37 C36 1.432(11) . ?
C37 H37 0.93 . ?
C38 H38 0.93 . ?
C54 C55 1.530(10) . ?
C54 H54A 0.97 . ?
C54 H54B 0.97 . ?
C41 C40 1.392(10) . ?
C41 C36 1.422(10) . ?
C41 H41 0.93 . ?
C59 C60 1.380(12) . ?
C59 C58 1.386(11) . ?
C59 H59 0.93 . ?
C56 C57 1.534(11) . ?
C56 H56A 0.97 . ?
C56 H56B 0.97 . ?
C57 H57A 0.96 . ?
C57 H57B 0.96 . ?
C57 H57C 0.96 . ?
N3 C13 1.164(10) . ?
C49 C50 1.369(10) . ?
C49 H49 0.93 . ?
C60 H60 0.93 . ?
C13 C12 1.440(11) . ?
C23 N6 1.451(10) . ?
C23 H23A 0.97 . ?
C23 H23B 0.97 . ?
C30 C29 1.366(13) . ?
C30 C31 1.370(11) . ?
C30 H30 0.93 . ?
C11 C8 1.393(10) . ?
C11 H11 0.93 . ?
C32 C33 1.528(10) . ?
C32 H32A 0.96 . ?
C32 H32B 0.96 . ?
C32 H32C 0.96 . ?
C44 N10 1.142(9) . ?
C19 C20 1.437(10) . ?
C19 H19 0.93 . ?
C26 C25 1.493(11) . ?
C26 H26A 0.96 . ?
C26 H26B 0.96 . ?
C26 H26C 0.96 . ?
C2 C1 1.540(11) . ?
C2 H2A 0.97 . ?
C2 H2B 0.97 . ?
C27 C28 1.397(12) . ?
C27 H27 0.93 . ?
C29 C28 1.383(14) . ?
C29 H29 0.93 . ?
C17 C16 1.406(10) . ?
C17 C22 1.416(10) . ?
C62 H62 0.93 . ?
C31 H31 0.93 . ?
C28 H28 0.93 . ?
C55 H55A 0.96 . ?
C55 H55B 0.96 . ?
C55 H55C 0.96 . ?
N6 C20 1.362(9) . ?
N6 C25 1.467(9) . ?
C3 H3A 0.96 . ?
C3 H3B 0.96 . ?
C3 H3C 0.96 . ?
C25 H25A 0.97 . ?
C25 H25B 0.97 . ?
C1 H1A 0.96 . ?
C1 H1B 0.96 . ?
C1 H1C 0.96 . ?
C10 C9 1.407(10) . ?
C10 H10 0.93 . ?
C42 H42 0.93 . ?
C50 H50 0.93 . ?
C21 C22 1.394(10) . ?
C21 C20 1.410(10) . ?
C21 H21 0.93 . ?
C8 C9 1.433(10) . ?
C33 H33A 0.97 . ?
C33 H33B 0.97 . ?
C53 C52 1.384(10) . ?
C52 H52 0.93 . ?
C16 H16 0.93 . ?
C58 H58 0.93 . ?
C6 H6 0.93 . ?
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 O4 C22 -40.7(8) . . . . ?
O2 U1 O4 C22 141.1(8) . . . . ?
O3 U1 O4 C22 -131.5(7) . . . . ?
N2 U1 O4 C22 59.1(9) . . . . ?
N7 U1 O4 C22 -128.1(8) . . . . ?
N5 U1 O4 C22 43.3(8) . . . . ?
O5 U2 O7 C40 37.0(7) . . . . ?
O6 U2 O7 C40 -146.3(7) . . . . ?
O8 U2 O7 C40 121.3(7) . . . . ?
N14 U2 O7 C40 127.9(7) . . . . ?
N12 U2 O7 C40 -66.1(7) . . . . ?
N9 U2 O7 C40 -46.8(7) . . . . ?
O1 U1 N2 C11 -103.8(6) . . . . ?
O2 U1 N2 C11 75.6(6) . . . . ?
O4 U1 N2 C11 158.7(5) . . . . ?
O3 U1 N2 C11 -16.4(5) . . . . ?
N7 U1 N2 C11 -6.5(8) . . . . ?
N5 U1 N2 C11 174.9(6) . . . . ?
O1 U1 N2 C12 82.0(5) . . . . ?
O2 U1 N2 C12 -98.7(5) . . . . ?
O4 U1 N2 C12 -15.6(6) . . . . ?
O3 U1 N2 C12 169.3(5) . . . . ?
N7 U1 N2 C12 179.3(5) . . . . ?
N5 U1 N2 C12 0.6(5) . . . . ?
O5 U2 N14 C62 -52.3(6) . . . . ?
O6 U2 N14 C62 127.9(6) . . . . ?
O8 U2 N14 C62 35.0(6) . . . . ?
O7 U2 N14 C62 -142.2(6) . . . . ?
N12 U2 N14 C62 55.1(7) . . . . ?
N9 U2 N14 C62 -131.8(6) . . . . ?
O5 U2 N14 C58 131.0(6) . . . . ?
O6 U2 N14 C58 -48.8(6) . . . . ?
O8 U2 N14 C58 -141.8(6) . . . . ?
O7 U2 N14 C58 41.1(6) . . . . ?
N12 U2 N14 C58 -121.6(6) . . . . ?
N9 U2 N14 C58 51.5(8) . . . . ?
O5 U2 N12 C47 107.1(6) . . . . ?
O6 U2 N12 C47 -71.1(6) . . . . ?
O8 U2 N12 C47 23.0(5) . . . . ?
O7 U2 N12 C47 -153.7(5) . . . . ?
N14 U2 N12 C47 2.3(7) . . . . ?
N9 U2 N12 C47 -174.0(6) . . . . ?
O5 U2 N12 C45 -80.8(5) . . . . ?
O6 U2 N12 C45 101.0(5) . . . . ?
O8 U2 N12 C45 -164.8(5) . . . . ?
O7 U2 N12 C45 18.4(6) . . . . ?
N14 U2 N12 C45 174.5(4) . . . . ?
N9 U2 N12 C45 -1.8(5) . . . . ?
O5 U2 O8 C53 -144.6(7) . . . . ?
O6 U2 O8 C53 38.7(7) . . . . ?
O7 U2 O8 C53 130.6(7) . . . . ?
N14 U2 O8 C53 123.8(7) . . . . ?
N12 U2 O8 C53 -43.7(7) . . . . ?
N9 U2 O8 C53 -64.8(7) . . . . ?
O1 U1 O3 C9 129.8(8) . . . . ?
O2 U1 O3 C9 -52.2(8) . . . . ?
O4 U1 O3 C9 -139.0(7) . . . . ?
N2 U1 O3 C9 33.0(7) . . . . ?
N7 U1 O3 C9 -142.4(8) . . . . ?
N5 U1 O3 C9 48.0(8) . . . . ?
C45 N12 C47 C48 178.1(7) . . . . ?
U2 N12 C47 C48 -9.8(10) . . . . ?
O1 U1 N7 C27 44.3(6) . . . . ?
O2 U1 N7 C27 -136.0(6) . . . . ?
O4 U1 N7 C27 136.0(6) . . . . ?
O3 U1 N7 C27 -45.5(6) . . . . ?
N2 U1 N7 C27 -55.1(8) . . . . ?
N5 U1 N7 C27 123.0(6) . . . . ?
O1 U1 N7 C31 -134.9(5) . . . . ?
O2 U1 N7 C31 44.8(5) . . . . ?
O4 U1 N7 C31 -43.2(5) . . . . ?
O3 U1 N7 C31 135.3(5) . . . . ?
N2 U1 N7 C31 125.7(5) . . . . ?
N5 U1 N7 C31 -56.2(7) . . . . ?
C12 C14 N5 C16 -176.5(7) . . . . ?
C15 C14 N5 C16 4.0(10) . . . . ?
C12 C14 N5 U1 -1.6(9) . . . . ?
C15 C14 N5 U1 178.9(5) . . . . ?
O1 U1 N5 C16 75.4(6) . . . . ?
O2 U1 N5 C16 -103.1(6) . . . . ?
O4 U1 N5 C16 -17.5(6) . . . . ?
O3 U1 N5 C16 159.2(5) . . . . ?
N2 U1 N5 C16 174.7(6) . . . . ?
N7 U1 N5 C16 -4.3(8) . . . . ?
O1 U1 N5 C14 -98.9(5) . . . . ?
O2 U1 N5 C14 82.6(5) . . . . ?
O4 U1 N5 C14 168.2(5) . . . . ?
O3 U1 N5 C14 -15.1(6) . . . . ?
N2 U1 N5 C14 0.4(5) . . . . ?
N7 U1 N5 C14 -178.6(4) . . . . ?
O5 U2 N9 C42 -66.8(6) . . . . ?
O6 U2 N9 C42 111.4(6) . . . . ?
O8 U2 N9 C42 -148.1(5) . . . . ?
O7 U2 N9 C42 25.3(5) . . . . ?
N14 U2 N9 C42 14.5(8) . . . . ?
N12 U2 N9 C42 -170.1(6) . . . . ?
O5 U2 N9 C43 103.9(5) . . . . ?
O6 U2 N9 C43 -77.9(5) . . . . ?
O8 U2 N9 C43 22.7(6) . . . . ?
O7 U2 N9 C43 -164.0(5) . . . . ?
N14 U2 N9 C43 -174.8(4) . . . . ?
N12 U2 N9 C43 0.7(5) . . . . ?
N12 C47 C48 C49 173.8(7) . . . . ?
N12 C47 C48 C53 -6.5(12) . . . . ?
C36 N8 C35 C34 87.7(9) . . . . ?
C33 N8 C35 C34 -97.9(8) . . . . ?
C42 N9 C43 C45 171.9(7) . . . . ?
U2 N9 C43 C45 0.6(9) . . . . ?
C42 N9 C43 C44 -7.9(10) . . . . ?
U2 N9 C43 C44 -179.2(5) . . . . ?
C5 N1 C4 C3 -93.8(9) . . . . ?
C2 N1 C4 C3 85.6(8) . . . . ?
C4 N1 C5 C10 9.2(11) . . . . ?
C2 N1 C5 C10 -170.1(7) . . . . ?
C4 N1 C5 C6 -168.9(7) . . . . ?
C2 N1 C5 C6 11.9(11) . . . . ?
C54 N13 C51 C52 -11.5(11) . . . . ?
C56 N13 C51 C52 173.6(7) . . . . ?
C54 N13 C51 C50 166.8(7) . . . . ?
C56 N13 C51 C50 -8.1(11) . . . . ?
N9 C43 C45 N12 -2.5(11) . . . . ?
C44 C43 C45 N12 177.3(6) . . . . ?
N9 C43 C45 C46 178.5(6) . . . . ?
C44 C43 C45 C46 -1.7(10) . . . . ?
C47 N12 C45 C43 176.0(7) . . . . ?
U2 N12 C45 C43 3.1(9) . . . . ?
C47 N12 C45 C46 -5.0(10) . . . . ?
U2 N12 C45 C46 -177.9(5) . . . . ?
N11 C46 C45 C43 13E1(10) . . . . ?
N11 C46 C45 N12 -5E1(10) . . . . ?
C36 C37 C38 C39 -1.5(12) . . . . ?
C42 C39 C38 C37 -178.9(7) . . . . ?
C40 C39 C38 C37 1.1(11) . . . . ?
C51 N13 C54 C55 88.9(9) . . . . ?
C56 N13 C54 C55 -96.0(8) . . . . ?
C51 N13 C56 C57 86.4(9) . . . . ?
C54 N13 C56 C57 -88.8(8) . . . . ?
C47 C48 C49 C50 -177.3(7) . . . . ?
C53 C48 C49 C50 2.9(11) . . . . ?
C62 C61 C60 C59 0.6(12) . . . . ?
C58 C59 C60 C61 -1.3(13) . . . . ?
C12 N2 C11 C8 178.7(7) . . . . ?
U1 N2 C11 C8 4.6(11) . . . . ?
C45 C43 C44 N10 -6E1(7) . . . . ?
N9 C43 C44 N10 12E1(7) . . . . ?
C17 C18 C19 C20 -1.7(12) . . . . ?
C5 N1 C2 C1 -91.5(9) . . . . ?
C4 N1 C2 C1 89.2(8) . . . . ?
C31 N7 C27 C28 1.4(12) . . . . ?
U1 N7 C27 C28 -177.8(6) . . . . ?
C31 C30 C29 C28 -3.1(14) . . . . ?
C19 C18 C17 C16 179.5(7) . . . . ?
C19 C18 C17 C22 -2.3(11) . . . . ?
C58 N14 C62 C61 -0.9(11) . . . . ?
U2 N14 C62 C61 -177.7(6) . . . . ?
C60 C61 C62 N14 0.6(12) . . . . ?
C27 N7 C31 C30 0.3(12) . . . . ?
U1 N7 C31 C30 179.5(6) . . . . ?
C29 C30 C31 N7 0.7(13) . . . . ?
C30 C29 C28 C27 4.7(14) . . . . ?
N7 C27 C28 C29 -3.9(14) . . . . ?
C24 C23 N6 C20 84.2(9) . . . . ?
C24 C23 N6 C25 -97.1(8) . . . . ?
C20 N6 C25 C26 82.9(9) . . . . ?
C23 N6 C25 C26 -95.9(8) . . . . ?
N1 C5 C10 C9 178.8(7) . . . . ?
C6 C5 C10 C9 -3.0(11) . . . . ?
C43 N9 C42 C39 180.0(7) . . . . ?
U2 N9 C42 C39 -9.3(10) . . . . ?
C38 C39 C42 N9 170.1(7) . . . . ?
C40 C39 C42 N9 -9.9(12) . . . . ?
C48 C49 C50 C51 -1.2(12) . . . . ?
N13 C51 C50 C49 -179.3(7) . . . . ?
C52 C51 C50 C49 -1.0(11) . . . . ?
U2 O7 C40 C41 -137.6(6) . . . . ?
U2 O7 C40 C39 45.6(10) . . . . ?
C36 C41 C40 O7 -177.8(6) . . . . ?
C36 C41 C40 C39 -1.0(11) . . . . ?
C42 C39 C40 O7 -3.1(11) . . . . ?
C38 C39 C40 O7 177.0(6) . . . . ?
C42 C39 C40 C41 -179.9(7) . . . . ?
C38 C39 C40 C41 0.2(11) . . . . ?
N5 C14 C12 N2 2.3(11) . . . . ?
C15 C14 C12 N2 -178.2(6) . . . . ?
N5 C14 C12 C13 -177.2(7) . . . . ?
C15 C14 C12 C13 2.3(10) . . . . ?
C11 N2 C12 C14 -176.6(7) . . . . ?
U1 N2 C12 C14 -1.8(9) . . . . ?
C11 N2 C12 C13 2.9(10) . . . . ?
U1 N2 C12 C13 177.7(5) . . . . ?
N3 C13 C12 C14 10E1(3) . . . . ?
N3 C13 C12 N2 -8E1(3) . . . . ?
N2 C11 C8 C7 -172.9(7) . . . . ?
N2 C11 C8 C9 9.4(12) . . . . ?
C6 C7 C8 C11 178.8(7) . . . . ?
C6 C7 C8 C9 -3.3(11) . . . . ?
C36 N8 C33 C32 81.0(8) . . . . ?
C35 N8 C33 C32 -93.5(8) . . . . ?
C12 C14 C15 N4 9E1(9) . . . . ?
N5 C14 C15 N4 -9E1(8) . . . . ?
U2 O8 C53 C52 -138.7(6) . . . . ?
U2 O8 C53 C48 43.7(10) . . . . ?
C47 C48 C53 O8 -4.6(11) . . . . ?
C49 C48 C53 O8 175.2(6) . . . . ?
C47 C48 C53 C52 177.8(7) . . . . ?
C49 C48 C53 C52 -2.5(10) . . . . ?
O8 C53 C52 C51 -177.2(6) . . . . ?
C48 C53 C52 C51 0.4(11) . . . . ?
N13 C51 C52 C53 179.7(7) . . . . ?
C50 C51 C52 C53 1.3(11) . . . . ?
C35 N8 C36 C41 -5.7(11) . . . . ?
C33 N8 C36 C41 180.0(6) . . . . ?
C35 N8 C36 C37 173.7(7) . . . . ?
C33 N8 C36 C37 -0.6(11) . . . . ?
C40 C41 C36 N8 -179.9(7) . . . . ?
C40 C41 C36 C37 0.7(10) . . . . ?
C38 C37 C36 N8 -178.8(7) . . . . ?
C38 C37 C36 C41 0.6(11) . . . . ?
U1 O4 C22 C21 138.2(7) . . . . ?
U1 O4 C22 C17 -46.8(11) . . . . ?
C20 C21 C22 O4 171.3(7) . . . . ?
C20 C21 C22 C17 -3.7(11) . . . . ?
C16 C17 C22 O4 7.8(11) . . . . ?
C18 C17 C22 O4 -170.2(6) . . . . ?
C16 C17 C22 C21 -177.1(7) . . . . ?
C18 C17 C22 C21 4.9(10) . . . . ?
C14 N5 C16 C17 177.7(7) . . . . ?
U1 N5 C16 C17 3.5(11) . . . . ?
C22 C17 C16 N5 7.7(12) . . . . ?
C18 C17 C16 N5 -174.4(7) . . . . ?
U1 O3 C9 C10 149.3(6) . . . . ?
U1 O3 C9 C8 -31.5(11) . . . . ?
C5 C10 C9 O3 -179.0(6) . . . . ?
C5 C10 C9 C8 1.7(11) . . . . ?
C11 C8 C9 O3 -0.1(11) . . . . ?
C7 C8 C9 O3 -177.9(6) . . . . ?
C11 C8 C9 C10 179.1(7) . . . . ?
C7 C8 C9 C10 1.4(10) . . . . ?
C23 N6 C20 C21 -5.7(11) . . . . ?
C25 N6 C20 C21 175.6(7) . . . . ?
C23 N6 C20 C19 172.8(7) . . . . ?
C25 N6 C20 C19 -5.9(11) . . . . ?
C22 C21 C20 N6 178.2(7) . . . . ?
C22 C21 C20 C19 -0.4(11) . . . . ?
C18 C19 C20 N6 -175.5(7) . . . . ?
C18 C19 C20 C21 3.1(11) . . . . ?
C62 N14 C58 C59 0.1(12) . . . . ?
U2 N14 C58 C59 176.9(6) . . . . ?
C60 C59 C58 N14 1.0(13) . . . . ?
C8 C7 C6 C5 2.1(12) . . . . ?
N1 C5 C6 C7 179.3(7) . . . . ?
C10 C5 C6 C7 1.1(11) . . . . ?
