#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:09:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179742 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/38/7003838.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_7003838
loop_
_publ_author_name
'Bharara, Mohan S.'
'Heflin, Kathryn'
'Tonks, Stephen'
'Strawbridge, Kara L.'
'Gorden, Anne E. V.'
_publ_section_title
;
 Hydroxy- and alkoxy-bridged dinuclear uranyl--Schiff base complexes:
 hydrolysis, transamination and extraction studies
;
_journal_issue                   22
_journal_name_full               'Dalton Transactions'
_journal_page_first              2966
_journal_page_last               2973
_journal_paper_doi               10.1039/b800469b
_journal_year                    2008
_chemical_formula_sum            'C21.75 H36.25 N2.75 O5.75 U'
_chemical_formula_weight         634.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.963(2)
_cell_angle_beta                 93.128(3)
_cell_angle_gamma                103.839(3)
_cell_formula_units_Z            8
_cell_length_a                   16.636(2)
_cell_length_b                   16.641(2)
_cell_length_c                   20.421(3)
_cell_measurement_reflns_used    10508
_cell_measurement_temperature    293(2)
_cell_volume                     5262.2(12)
_computing_cell_refinement       'SMART, SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'ATOMS v6.1 (Shape Software, 2004)'
_computing_publication_material  'SHELXCIF-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'w/ 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  0.1222
_diffrn_reflns_av_sigmaI/netI    0.1266
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36319
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    6.205
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SHELXPREP-97 (Sheldrick, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.774
_refine_diff_density_min         -1.597
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1126
_refine_ls_number_reflns         15175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.884
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0242P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                10508
_reflns_number_total             15175
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b800469b.txt
_cod_data_source_block           p-1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        5262.2(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003838
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.68277(2) 0.84930(2) 1.060610(19) 0.02607(11) Uani 1 1 d . . .
U2 U 0.09592(2) 0.70448(2) -0.069054(19) 0.02646(11) Uani 1 1 d . . .
U3 U 0.16855(2) 0.80899(2) 0.127625(19) 0.02532(11) Uani 1 1 d . . .
U4 U 0.62845(2) 0.68773(2) 0.881688(19) 0.02800(11) Uani 1 1 d . . .
O8 O 0.5788(4) 0.7765(4) 0.9689(3) 0.0319(17) Uani 1 1 d . . .
H8A H 0.5245 0.7822 0.9673 0.038 Uiso 1 1 calc R . .
O16 O 0.1331(4) 0.6795(3) 0.0362(3) 0.0281(16) Uani 1 1 d . . .
H16A H 0.1338 0.6257 0.0412 0.034 Uiso 1 1 calc R . .
O1 O 0.6653(4) 0.7522(4) 1.0839(3) 0.0375(17) Uani 1 1 d . . .
O2 O 0.7036(4) 0.9477(4) 1.0379(3) 0.0335(17) Uani 1 1 d . . .
O3 O 0.6407(4) 0.6155(4) 0.9311(3) 0.0366(17) Uani 1 1 d . . .
O4 O 0.6128(4) 0.7557(4) 0.8318(3) 0.0351(17) Uani 1 1 d . . .
O5 O 0.7387(3) 0.7879(4) 0.9598(3) 0.0289(16) Uani 1 1 d . . .
O6 O 0.7332(4) 0.9159(4) 1.1696(3) 0.0307(16) Uani 1 1 d . . .
O7 O 0.6225(4) 0.5801(4) 0.7877(3) 0.0362(17) Uani 1 1 d . . .
O9 O 0.0627(4) 0.7984(4) 0.1442(3) 0.0331(16) Uani 1 1 d . . .
O10 O 0.2735(4) 0.8198(4) 0.1125(3) 0.0356(17) Uani 1 1 d . . .
O11 O -0.0095(4) 0.6922(4) -0.0525(3) 0.0334(16) Uani 1 1 d . . .
O12 O 0.2009(4) 0.7173(4) -0.0851(3) 0.0341(17) Uani 1 1 d . . .
O15 O 0.1333(4) 0.8321(4) 0.0204(3) 0.0299(16) Uani 1 1 d . . .
O13 O 0.0557(4) 0.6683(4) -0.1823(3) 0.0353(17) Uani 1 1 d . . .
O14 O 0.2151(4) 0.8899(4) 0.2340(3) 0.0352(17) Uani 1 1 d . . .
N1 N 0.8369(5) 0.8543(4) 1.0789(4) 0.0258(19) Uani 1 1 d . . .
N2 N 0.7720(5) 0.7049(5) 0.8397(4) 0.0266(19) Uani 1 1 d . . .
N3 N 0.0924(5) 0.8388(5) -0.1066(4) 0.0256(19) Uani 1 1 d . . .
N4 N 0.1941(5) 0.9677(5) 0.1336(4) 0.0284(19) Uani 1 1 d . . .
C1 C 0.7741(6) 0.8927(6) 1.2170(5) 0.029(2) Uani 1 1 d . . .
C2 C 0.1543(6) 0.9141(6) 0.0098(4) 0.026(2) Uani 1 1 d . . .
H2 H 0.2113 0.9252 -0.0024 0.031 Uiso 1 1 calc R . .
C3 C 0.8777(6) 0.8575(6) 1.1354(5) 0.031(2) Uani 1 1 d . . .
H3 H 0.9326 0.8542 1.1337 0.037 Uiso 1 1 calc R . .
C4 C 0.8416(6) 0.7639(6) 0.8897(5) 0.028(2) Uani 1 1 d . . .
H4A H 0.8545 0.8204 0.8817 0.034 Uiso 1 1 calc R . .
H4B H 0.8909 0.7424 0.8851 0.034 Uiso 1 1 calc R . .
C5 C 0.8174(6) 0.7704(6) 0.9590(4) 0.027(2) Uani 1 1 d . . .
H5 H 0.8122 0.7146 0.9683 0.033 Uiso 1 1 calc R . .
C6 C 0.8784(6) 0.8399(6) 1.0160(5) 0.028(2) Uani 1 1 d . . .
H6A H 0.9282 0.8216 1.0241 0.034 Uiso 1 1 calc R . .
H6B H 0.8945 0.8930 1.0029 0.034 Uiso 1 1 calc R . .
C7 C 0.2813(6) 1.0352(6) 0.2432(5) 0.030(2) Uani 1 1 d . . .
C8 C 0.3172(6) 0.9704(6) 0.3295(5) 0.033(3) Uani 1 1 d . . .
C9 C 0.0966(6) 0.9144(6) -0.0497(5) 0.029(2) Uani 1 1 d . . .
H9A H 0.0414 0.9134 -0.0364 0.035 Uiso 1 1 calc R . .
H9B H 0.1171 0.9665 -0.0634 0.035 Uiso 1 1 calc R . .
C10 C 0.6504(7) 0.5669(6) 0.7281(5) 0.033(3) Uani 1 1 d . . .
C11 C 0.2706(6) 0.9630(6) 0.2694(5) 0.029(2) Uani 1 1 d . . .
C12 C 0.3134(6) 0.8935(6) 0.3597(5) 0.033(2) Uani 1 1 d . . .
C13 C 0.2366(6) 1.0329(6) 0.1798(5) 0.025(2) Uani 1 1 d . . .
H13 H 0.2395 1.0860 0.1719 0.030 Uiso 1 1 calc R . .
C14 C 0.0938(6) 0.7616(6) -0.3529(5) 0.034(3) Uani 1 1 d . . .
C15 C 0.3379(6) 1.1136(7) 0.2789(5) 0.038(3) Uani 1 1 d . . .
H15 H 0.3436 1.1603 0.2610 0.046 Uiso 1 1 calc R . .
C16 C 0.0909(6) 0.8484(6) -0.1654(5) 0.034(3) Uani 1 1 d . . .
H16 H 0.0936 0.9041 -0.1676 0.040 Uiso 1 1 calc R . .
C17 C 0.3849(7) 1.1242(7) 0.3389(5) 0.041(3) Uani 1 1 d . . .
C18 C 0.0856(6) 0.7853(6) -0.2307(5) 0.030(2) Uani 1 1 d . . .
C19 C 0.0694(6) 0.6960(7) -0.2365(5) 0.037(3) Uani 1 1 d . . .
C20 C 0.2245(7) 0.8548(8) 0.3709(6) 0.063(4) Uani 1 1 d . . .
H20A H 0.2232 0.8069 0.3892 0.094 Uiso 1 1 calc R . .
H20B H 0.1891 0.8353 0.3281 0.094 Uiso 1 1 calc R . .
H20C H 0.2052 0.8977 0.4024 0.094 Uiso 1 1 calc R . .
C21 C 0.7643(7) 0.5938(6) 0.6595(5) 0.037(3) Uani 1 1 d . . .
H21 H 0.8190 0.6220 0.6570 0.045 Uiso 1 1 calc R . .
C22 C 0.1524(7) 0.9826(6) 0.0732(5) 0.035(3) Uani 1 1 d . . .
H22A H 0.1806 1.0387 0.0684 0.043 Uiso 1 1 calc R . .
H22B H 0.0950 0.9823 0.0796 0.043 Uiso 1 1 calc R . .
C23 C 0.7964(6) 0.8707(7) 1.3267(5) 0.041(3) Uani 1 1 d . . .
H23 H 0.7794 0.8726 1.3696 0.050 Uiso 1 1 calc R . .
C24 C 0.8475(6) 0.8654(6) 1.2010(5) 0.033(3) Uani 1 1 d . . .
C25 C 0.7162(8) 0.5362(7) 0.6012(6) 0.047(3) Uani 1 1 d . . .
C26 C 0.0661(6) 0.6396(6) -0.3023(5) 0.034(3) Uani 1 1 d . . .
C27 C 0.0990(6) 0.8159(7) -0.2883(5) 0.037(3) Uani 1 1 d . . .
H27 H 0.1119 0.8751 -0.2826 0.044 Uiso 1 1 calc R . .
C28 C 0.7884(6) 0.6703(6) 0.7792(6) 0.034(3) Uani 1 1 d . . .
H28 H 0.8439 0.6863 0.7718 0.041 Uiso 1 1 calc R . .
C29 C 0.8682(6) 0.8442(6) 1.3130(5) 0.034(3) Uani 1 1 d . . .
C30 C 0.8929(7) 0.8427(6) 1.2496(5) 0.038(3) Uani 1 1 d . . .
H30 H 0.9412 0.8261 1.2389 0.045 Uiso 1 1 calc R . .
C31 C 0.6355(7) 0.4912(7) 0.6093(6) 0.052(3) Uani 1 1 d . . .
H31 H 0.6029 0.4506 0.5710 0.063 Uiso 1 1 calc R . .
C32 C 0.7323(6) 0.6102(6) 0.7218(5) 0.029(2) Uani 1 1 d . . .
C33 C 0.6023(7) 0.5035(7) 0.6695(5) 0.042(3) Uani 1 1 d . . .
C34 C 0.0799(6) 0.6736(7) -0.3558(5) 0.034(2) Uani 1 1 d . . .
H34 H 0.0801 0.6355 -0.3981 0.040 Uiso 1 1 calc R . .
C35 C 0.7482(6) 0.8946(7) 1.2815(5) 0.038(3) Uani 1 1 d . . .
C36 C -0.0260(7) 0.5021(7) -0.2827(6) 0.050(3) Uani 1 1 d . . .
H36A H -0.0225 0.5333 -0.2355 0.074 Uiso 1 1 calc R . .
H36B H -0.0300 0.4425 -0.2862 0.074 Uiso 1 1 calc R . .
H36C H -0.0745 0.5065 -0.3077 0.074 Uiso 1 1 calc R . .
C37 C 0.0534(7) 0.5407(6) -0.3128(5) 0.043(3) Uani 1 1 d . . .
C38 C 0.3474(7) 0.8268(7) 0.3101(6) 0.050(3) Uani 1 1 d . . .
H38A H 0.3453 0.7782 0.3277 0.075 Uiso 1 1 calc R . .
H38B H 0.4042 0.8525 0.3053 0.075 Uiso 1 1 calc R . .
H38C H 0.3142 0.8081 0.2663 0.075 Uiso 1 1 calc R . .
C39 C 0.9918(7) 0.7908(8) 1.3433(6) 0.057(3) Uani 1 1 d . . .
H39A H 0.9752 0.7430 1.3029 0.085 Uiso 1 1 calc R . .
H39B H 1.0189 0.7740 1.3784 0.085 Uiso 1 1 calc R . .
H39C H 1.0297 0.8381 1.3332 0.085 Uiso 1 1 calc R . .
C40 C 0.9150(8) 0.8183(8) 1.3680(6) 0.051(3) Uani 1 1 d . . .
C41 C 0.1068(8) 0.8855(7) -0.4039(5) 0.054(3) Uani 1 1 d . . .
H41A H 0.0529 0.8908 -0.3920 0.080 Uiso 1 1 calc R . .
H41B H 0.1166 0.9027 -0.4447 0.080 Uiso 1 1 calc R . .
H41C H 0.1489 0.9218 -0.3673 0.080 Uiso 1 1 calc R . .
C42 C 0.4475(8) 1.2096(7) 0.3769(6) 0.055(3) Uani 1 1 d . . .
C43 C 0.6656(7) 0.9195(9) 1.3001(5) 0.055(3) Uani 1 1 d . . .
C44 C 0.6624(8) 1.0044(8) 1.2871(6) 0.065(4) Uani 1 1 d . . .
H44A H 0.7088 1.0494 1.3139 0.098 Uiso 1 1 calc R . .
H44B H 0.6112 1.0175 1.2996 0.098 Uiso 1 1 calc R . .
H44C H 0.6652 1.0001 1.2395 0.098 Uiso 1 1 calc R . .
C45 C 0.9425(9) 0.8931(8) 1.4318(6) 0.068(4) Uani 1 1 d . . .
H45A H 0.8946 0.9107 1.4482 0.103 Uiso 1 1 calc R . .
H45B H 0.9803 0.9403 1.4215 0.103 Uiso 1 1 calc R . .
H45C H 0.9700 0.8757 1.4663 0.103 Uiso 1 1 calc R . .
C46 C 0.5127(7) 0.4523(8) 0.6739(6) 0.050(3) Uani 1 1 d . . .
C47 C 0.0475(9) 0.4910(7) -0.3861(6) 0.067(4) Uani 1 1 d . . .
H47A H 0.0396 0.4310 -0.3894 0.100 Uiso 1 1 calc R . .
H47B H 0.0980 0.5118 -0.4041 0.100 Uiso 1 1 calc R . .
H47C H 0.0010 0.4985 -0.4117 0.100 Uiso 1 1 calc R . .
C48 C 0.0428(11) 0.7375(9) -0.4769(6) 0.095(6) Uani 1 1 d . . .
H48A H -0.0113 0.7428 -0.4654 0.143 Uiso 1 1 calc R . .
H48B H 0.0438 0.6782 -0.4867 0.143 Uiso 1 1 calc R . .
H48C H 0.0543 0.7576 -0.5163 0.143 Uiso 1 1 calc R . .
C49 C 0.6575(9) 0.9279(11) 1.3765(6) 0.097(6) Uani 1 1 d . . .
H49A H 0.6588 0.8746 1.3859 0.145 Uiso 1 1 calc R . .
H49B H 0.6056 0.9408 1.3870 0.145 Uiso 1 1 calc R . .
H49C H 0.7029 0.9733 1.4041 0.145 Uiso 1 1 calc R . .
C50 C 0.3680(8) 0.9190(8) 0.4287(6) 0.066(4) Uani 1 1 d . . .
H50A H 0.3634 0.8692 0.4451 0.099 Uiso 1 1 calc R . .
H50B H 0.3496 0.9619 0.4611 0.099 Uiso 1 1 calc R . .
H50C H 0.4251 0.9421 0.4232 0.099 Uiso 1 1 calc R . .
C51 C 0.4590(7) 0.5141(8) 0.6901(6) 0.065(4) Uani 1 1 d . . .
H51A H 0.4035 0.4831 0.6934 0.098 Uiso 1 1 calc R . .
H51B H 0.4575 0.5419 0.6544 0.098 Uiso 1 1 calc R . .
H51C H 0.4818 0.5568 0.7327 0.098 Uiso 1 1 calc R . .
C52 C 0.8573(9) 0.7400(8) 1.3847(7) 0.077(4) Uani 1 1 d . . .
H52A H 0.8080 0.7548 1.4006 0.116 Uiso 1 1 calc R . .
H52B H 0.8863 0.7245 1.4195 0.116 Uiso 1 1 calc R . .
H52C H 0.8418 0.6920 1.3443 0.116 Uiso 1 1 calc R . .
C53 C 0.4743(8) 0.3843(9) 0.6049(7) 0.096(6) Uani 1 1 d . . .
H53A H 0.5078 0.3441 0.5937 0.144 Uiso 1 1 calc R . .
H53B H 0.4727 0.4126 0.5696 0.144 Uiso 1 1 calc R . .
H53C H 0.4187 0.3540 0.6087 0.144 Uiso 1 1 calc R . .
C54 C 0.1943(10) 0.7843(9) -0.4364(7) 0.083(5) Uani 1 1 d . . .
H54A H 0.1964 0.7254 -0.4449 0.125 Uiso 1 1 calc R . .
H54B H 0.2372 0.8203 -0.4003 0.125 Uiso 1 1 calc R . .
H54C H 0.2028 0.8023 -0.4772 0.125 Uiso 1 1 calc R . .
C55 C 0.7512(8) 0.5205(9) 0.5326(6) 0.062(4) Uani 1 1 d . . .
C56 C 0.5931(7) 0.8456(9) 1.2591(7) 0.068(4) Uani 1 1 d . . .
H56A H 0.5973 0.7931 1.2685 0.102 Uiso 1 1 calc R . .
H56B H 0.5950 0.8398 1.2112 0.102 Uiso 1 1 calc R . .
H56C H 0.5414 0.8573 1.2716 0.102 Uiso 1 1 calc R . .
C57 C 0.5148(8) 0.4034(8) 0.7294(7) 0.077(4) Uani 1 1 d . . .
H57A H 0.5497 0.3648 0.7180 0.115 Uiso 1 1 calc R . .
H57B H 0.4593 0.3711 0.7314 0.115 Uiso 1 1 calc R . .
H57C H 0.5367 0.4443 0.7731 0.115 Uiso 1 1 calc R . .
C58 C 0.4959(10) 1.2081(9) 0.4393(7) 0.104(6) Uani 1 1 d . . .
H58A H 0.5340 1.2637 0.4594 0.156 Uiso 1 1 calc R . .
H58B H 0.5267 1.1655 0.4276 0.156 Uiso 1 1 calc R . .
H58C H 0.4585 1.1941 0.4713 0.156 Uiso 1 1 calc R . .
C59 C 0.1301(7) 0.5284(7) -0.2734(6) 0.056(3) Uani 1 1 d . . .
H59A H 0.1348 0.5590 -0.2260 0.084 Uiso 1 1 calc R . .
H59B H 0.1797 0.5504 -0.2920 0.084 Uiso 1 1 calc R . .
H59C H 0.1231 0.4682 -0.2780 0.084 Uiso 1 1 calc R . .
C60 C 0.5108(9) 1.2342(9) 0.3282(8) 0.101(6) Uani 1 1 d . . .
H60A H 0.4814 1.2345 0.2865 0.152 Uiso 1 1 calc R . .
H60B H 0.5432 1.1930 0.3184 0.152 Uiso 1 1 calc R . .
H60C H 0.5470 1.2905 0.3495 0.152 Uiso 1 1 calc R . .
C61 C 0.3731(7) 1.0500(7) 0.3615(5) 0.043(3) Uani 1 1 d . . .
H61 H 0.4055 1.0543 0.4015 0.051 Uiso 1 1 calc R . .
C62 C 0.6855(16) 0.498(3) 0.4771(9) 0.37(3) Uani 1 1 d . . .
H62A H 0.6443 0.4471 0.4792 0.548 Uiso 1 1 calc R . .
H62B H 0.7082 0.4858 0.4345 0.548 Uiso 1 1 calc R . .
H62C H 0.6601 0.5443 0.4806 0.548 Uiso 1 1 calc R . .
C63 C 0.4055(10) 1.2808(9) 0.3944(10) 0.121(7) Uani 1 1 d . . .
H63A H 0.3738 1.2819 0.3541 0.181 Uiso 1 1 calc R . .
H63B H 0.4469 1.3348 0.4124 0.181 Uiso 1 1 calc R . .
H63C H 0.3690 1.2715 0.4281 0.181 Uiso 1 1 calc R . .
C64 C 0.8084(19) 0.5920(10) 0.5238(11) 0.215(17) Uani 1 1 d . . .
H64A H 0.8537 0.6120 0.5602 0.323 Uiso 1 1 calc R . .
H64B H 0.7814 0.6371 0.5244 0.323 Uiso 1 1 calc R . .
H64C H 0.8295 0.5763 0.4808 0.323 Uiso 1 1 calc R . .
C65 C 0.786(2) 0.4499(17) 0.5228(13) 0.29(2) Uani 1 1 d . . .
H65A H 0.8308 0.4620 0.5584 0.439 Uiso 1 1 calc R . .
H65B H 0.8065 0.4397 0.4793 0.439 Uiso 1 1 calc R . .
H65C H 0.7437 0.3997 0.5241 0.439 Uiso 1 1 calc R . .
C66 C 0.1099(8) 0.7923(7) -0.4159(5) 0.051(3) Uani 1 1 d . . .
O1D1 O 0.5597(4) 0.8890(4) 1.1021(4) 0.0391(18) Uani 1 1 d . . .
N1D1 N 0.4571(5) 0.9584(5) 1.1067(5) 0.035(2) Uani 1 1 d . . .
C1D1 C 0.5065(6) 0.9160(6) 1.0748(6) 0.037(3) Uani 1 1 d . . .
H1D1 H 0.5017 0.9048 1.0275 0.044 Uiso 1 1 calc R . .
C2D1 C 0.4600(7) 0.9771(9) 1.1795(6) 0.066(4) Uani 1 1 d . . .
H2D1 H 0.4202 1.0091 1.1945 0.100 Uiso 1 1 calc R . .
H2D2 H 0.5149 1.0107 1.2006 0.100 Uiso 1 1 calc R . .
H2D3 H 0.4467 0.9242 1.1921 0.100 Uiso 1 1 calc R . .
C3D1 C 0.3957(6) 0.9843(7) 1.0683(6) 0.048(3) Uani 1 1 d . . .
H3D1 H 0.3651 1.0153 1.0996 0.071 Uiso 1 1 calc R . .
H3D2 H 0.3578 0.9340 1.0378 0.071 Uiso 1 1 calc R . .
H3D3 H 0.4238 1.0208 1.0425 0.071 Uiso 1 1 calc R . .
O1D2 O 0.4781(4) 0.6132(4) 0.8663(4) 0.0381(18) Uani 1 1 d . . .
N1D2 N 0.3696(6) 0.5075(6) 0.8764(6) 0.055(3) Uani 1 1 d . . .
C1D2 C 0.4479(7) 0.5506(8) 0.8862(6) 0.044(3) Uani 1 1 d . . .
H1D2 H 0.4845 0.5317 0.9110 0.053 Uiso 1 1 calc R . .
C2D2 C 0.3067(8) 0.5308(9) 0.8402(7) 0.080(4) Uani 1 1 d . . .
H2D4 H 0.2535 0.4911 0.8380 0.119 Uiso 1 1 calc R . .
H2D5 H 0.3199 0.5289 0.7947 0.119 Uiso 1 1 calc R . .
H2D6 H 0.3045 0.5881 0.8636 0.119 Uiso 1 1 calc R . .
C3D2 C 0.3413(9) 0.4330(9) 0.9022(9) 0.097(6) Uani 1 1 d . . .
H3D4 H 0.2821 0.4100 0.8900 0.145 Uiso 1 1 calc R . .
H3D5 H 0.3541 0.4502 0.9510 0.145 Uiso 1 1 calc R . .
H3D6 H 0.3691 0.3898 0.8826 0.145 Uiso 1 1 calc R . .
O1D3 O 0.1738(5) 0.6954(4) 0.1823(3) 0.0429(19) Uani 1 1 d . . .
N1D3 N 0.1798(5) 0.5612(5) 0.1826(5) 0.041(2) Uani 1 1 d . . .
C1D3 C 0.1534(6) 0.6148(7) 0.1575(5) 0.036(3) Uani 1 1 d . . .
H1D3 H 0.1162 0.5921 0.1176 0.043 Uiso 1 1 calc R . .
C2D3 C 0.2405(8) 0.5903(8) 0.2435(7) 0.074(4) Uani 1 1 d . . .
H2D7 H 0.2524 0.5413 0.2545 0.111 Uiso 1 1 calc R . .
H2D8 H 0.2183 0.6223 0.2810 0.111 Uiso 1 1 calc R . .
H2D9 H 0.2909 0.6265 0.2352 0.111 Uiso 1 1 calc R . .
C3D3 C 0.1566(8) 0.4695(6) 0.1476(6) 0.053(3) Uani 1 1 d . . .
H3D7 H 0.1823 0.4398 0.1737 0.079 Uiso 1 1 calc R . .
H3D8 H 0.1752 0.4605 0.1033 0.079 Uiso 1 1 calc R . .
H3D9 H 0.0971 0.4477 0.1428 0.079 Uiso 1 1 calc R . .
O1D4 O 0.0679(5) 0.5464(4) -0.0997(3) 0.0437(19) Uani 1 1 d . . .
N1D4 N 0.0886(5) 0.4168(5) -0.0987(4) 0.036(2) Uani 1 1 d . . .
C1D4 C 0.0886(6) 0.4966(6) -0.0689(6) 0.038(3) Uani 1 1 d . . .
H1D4 H 0.1049 0.5178 -0.0220 0.046 Uiso 1 1 calc R . .
C2D4 C 0.1137(7) 0.3616(6) -0.0608(6) 0.045(3) Uani 1 1 d . . .
H2DX H 0.1105 0.3063 -0.0916 0.068 Uiso 1 1 calc R . .
H2DY H 0.0771 0.3546 -0.0267 0.068 Uiso 1 1 calc R . .
H2DZ H 0.1699 0.3876 -0.0390 0.068 Uiso 1 1 calc R . .
C3D4 C 0.0634(7) 0.3776(6) -0.1724(5) 0.045(3) Uani 1 1 d . . .
H3DX H 0.0688 0.3196 -0.1847 0.068 Uiso 1 1 calc R . .
H3DY H 0.0986 0.4106 -0.1972 0.068 Uiso 1 1 calc R . .
H3DZ H 0.0065 0.3771 -0.1835 0.068 Uiso 1 1 calc R . .
O1D5 O 0.2457(5) 0.5711(5) 0.0299(4) 0.059(2) Uani 1 1 d . . .
N1D5 N 0.3820(6) 0.6468(7) 0.0537(5) 0.059(3) Uani 1 1 d . . .
C1D5 C 0.3162(8) 0.5869(9) 0.0574(7) 0.064(4) Uani 1 1 d . . .
H1D5 H 0.3249 0.5521 0.0847 0.077 Uiso 1 1 calc R . .
C2D5 C 0.4621(9) 0.6671(14) 0.0935(10) 0.147(9) Uani 1 1 d . . .
H2DA H 0.5000 0.7133 0.0821 0.221 Uiso 1 1 calc R . .
H2DB H 0.4836 0.6172 0.0838 0.221 Uiso 1 1 calc R . .
H2DC H 0.4561 0.6842 0.1412 0.221 Uiso 1 1 calc R . .
C3D5 C 0.3741(7) 0.7052(7) 0.0117(6) 0.054(3) Uani 1 1 d . . .
H3DA H 0.4273 0.7451 0.0144 0.081 Uiso 1 1 calc R . .
H3DB H 0.3343 0.7365 0.0284 0.081 Uiso 1 1 calc R . .
H3DC H 0.3555 0.6721 -0.0349 0.081 Uiso 1 1 calc R . .
O1D6 O 0.0394(9) 0.0534(11) 0.1950(7) 0.151(7) Uani 1 1 d . . .
N1D6 N 0.1021(7) 0.0854(7) 0.3038(6) 0.061(3) Uani 1 1 d . . .
C1D6 C 0.0599(9) 0.0280(10) 0.2440(12) 0.101(7) Uani 1 1 d . . .
H1D6 H 0.0466 -0.0308 0.2399 0.121 Uiso 1 1 calc R . .
C2D6 C 0.1322(12) 0.0597(12) 0.3580(9) 0.131(8) Uani 1 1 d . . .
H2DD H 0.1607 0.1097 0.3943 0.197 Uiso 1 1 calc R . .
H2DE H 0.1701 0.0255 0.3428 0.197 Uiso 1 1 calc R . .
H2DF H 0.0864 0.0262 0.3743 0.197 Uiso 1 1 calc R . .
C3D6 C 0.1230(11) 0.1735(9) 0.3063(12) 0.143(9) Uani 1 1 d . . .
H3DD H 0.1530 0.2071 0.3501 0.214 Uiso 1 1 calc R . .
H3DE H 0.0729 0.1909 0.2993 0.214 Uiso 1 1 calc R . .
H3DF H 0.1571 0.1825 0.2711 0.214 Uiso 1 1 calc R . .
O1D7 O 0.4602(4) 0.8409(5) 0.9097(4) 0.049(2) Uani 1 1 d . . .
N1D7 N 0.3519(5) 0.8064(5) 0.8263(5) 0.040(2) Uani 1 1 d . . .
C1D7 C 0.4204(7) 0.7954(7) 0.8550(6) 0.039(3) Uani 1 1 d . . .
H1D7 H 0.4399 0.7494 0.8317 0.047 Uiso 1 1 calc R . .
C2D7 C 0.3174(7) 0.8771(7) 0.8603(7) 0.057(4) Uani 1 1 d . . .
H2DG H 0.2682 0.8757 0.8328 0.086 Uiso 1 1 calc R . .
H2DH H 0.3581 0.9311 0.8663 0.086 Uiso 1 1 calc R . .
H2DI H 0.3035 0.8710 0.9041 0.086 Uiso 1 1 calc R . .
C3D7 C 0.3040(8) 0.7466(8) 0.7645(7) 0.070(4) Uani 1 1 d . . .
H3DG H 0.2570 0.7662 0.7525 0.104 Uiso 1 1 calc R . .
H3DH H 0.2848 0.6907 0.7716 0.104 Uiso 1 1 calc R . .
H3DI H 0.3384 0.7431 0.7282 0.104 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'
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'
H H 0.0000 0.0000 '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 178.3(3) . . ?
O1 U1 O6 86.7(3) . . ?
O2 U1 O6 92.5(3) . . ?
O1 U1 O8 87.2(3) . . ?
O2 U1 O8 94.1(3) . . ?
O6 U1 O8 155.6(2) . . ?
O1 U1 O5 91.4(2) . . ?
O2 U1 O5 88.2(2) . . ?
O6 U1 O5 135.8(2) . . ?
O8 U1 O5 68.0(2) . . ?
O1 U1 O1D1 96.4(3) . . ?
O2 U1 O1D1 84.9(2) . . ?
O6 U1 O1D1 80.4(2) . . ?
O8 U1 O1D1 76.8(2) . . ?
O5 U1 O1D1 143.5(2) . . ?
O1 U1 N1 85.2(3) . . ?
O2 U1 N1 93.2(3) . . ?
O6 U1 N1 70.5(2) . . ?
O8 U1 N1 132.3(2) . . ?
O5 U1 N1 65.3(2) . . ?
O1D1 U1 N1 150.8(2) . . ?
O1 U1 U4 80.6(2) . . ?
O2 U1 U4 99.9(2) . . ?
O6 U1 U4 163.65(15) . . ?
O8 U1 U4 34.34(14) . . ?
O5 U1 U4 35.47(14) . . ?
O1D1 U1 U4 111.03(17) . . ?
N1 U1 U4 98.04(17) . . ?
O12 U2 O11 179.7(3) . . ?
O12 U2 O13 89.5(3) . . ?
O11 U2 O13 90.7(3) . . ?
O12 U2 O15 90.9(3) . . ?
O11 U2 O15 88.8(3) . . ?
O13 U2 O15 136.0(2) . . ?
O12 U2 O16 88.9(3) . . ?
O11 U2 O16 91.0(2) . . ?
O13 U2 O16 155.8(2) . . ?
O15 U2 O16 68.19(19) . . ?
O12 U2 O1D4 92.4(3) . . ?
O11 U2 O1D4 87.9(3) . . ?
O13 U2 O1D4 78.5(2) . . ?
O15 U2 O1D4 145.4(2) . . ?
O16 U2 O1D4 77.4(2) . . ?
O12 U2 N3 90.0(3) . . ?
O11 U2 N3 89.8(3) . . ?
O13 U2 N3 69.7(2) . . ?
O15 U2 N3 66.3(2) . . ?
O16 U2 N3 134.4(2) . . ?
O1D4 U2 N3 148.1(2) . . ?
O12 U2 U3 90.5(2) . . ?
O11 U2 U3 89.3(2) . . ?
O13 U2 U3 170.00(15) . . ?
O15 U2 U3 34.00(14) . . ?
O16 U2 U3 34.21(13) . . ?
O1D4 U2 U3 111.46(16) . . ?
N3 U2 U3 100.28(16) . . ?
O10 U3 O9 179.2(3) . . ?
O10 U3 O14 88.0(3) . . ?
O9 U3 O14 91.3(3) . . ?
O10 U3 O16 87.7(3) . . ?
O9 U3 O16 92.8(2) . . ?
O14 U3 O16 155.6(2) . . ?
O10 U3 O15 91.1(3) . . ?
O9 U3 O15 89.6(3) . . ?
O14 U3 O15 136.9(2) . . ?
O16 U3 O15 67.29(19) . . ?
O10 U3 O1D3 90.7(3) . . ?
O9 U3 O1D3 88.9(3) . . ?
O14 U3 O1D3 80.6(2) . . ?
O16 U3 O1D3 75.4(2) . . ?
O15 U3 O1D3 142.5(2) . . ?
O10 U3 N4 86.7(3) . . ?
O9 U3 N4 93.3(3) . . ?
O14 U3 N4 69.9(2) . . ?
O16 U3 N4 133.8(2) . . ?
O15 U3 N4 67.0(2) . . ?
O1D3 U3 N4 150.4(2) . . ?
O10 U3 U2 90.0(2) . . ?
O9 U3 U2 90.8(2) . . ?
O14 U3 U2 169.91(16) . . ?
O16 U3 U2 34.01(14) . . ?
O15 U3 U2 33.29(14) . . ?
O1D3 U3 U2 109.29(16) . . ?
N4 U3 U2 100.16(18) . . ?
O4 U4 O3 177.8(3) . . ?
O4 U4 O7 91.0(3) . . ?
O3 U4 O7 87.8(3) . . ?
O4 U4 O8 86.7(3) . . ?
O3 U4 O8 93.6(2) . . ?
O7 U4 O8 157.5(2) . . ?
O4 U4 O5 97.1(3) . . ?
O3 U4 O5 85.0(3) . . ?
O7 U4 O5 133.7(2) . . ?
O8 U4 O5 68.7(2) . . ?
O4 U4 O1D2 92.8(3) . . ?
O3 U4 O1D2 85.2(3) . . ?
O7 U4 O1D2 80.2(2) . . ?
O8 U4 O1D2 77.6(2) . . ?
O5 U4 O1D2 144.2(2) . . ?
O4 U4 N2 84.9(3) . . ?
O3 U4 N2 96.4(3) . . ?
O7 U4 N2 70.5(2) . . ?
O8 U4 N2 131.4(2) . . ?
O5 U4 N2 65.0(2) . . ?
O1D2 U4 N2 150.5(2) . . ?
O4 U4 U1 100.7(2) . . ?
O3 U4 U1 80.8(2) . . ?
O7 U4 U1 165.12(17) . . ?
O8 U4 U1 34.41(15) . . ?
O5 U4 U1 36.19(14) . . ?
O1D2 U4 U1 108.14(16) . . ?
N2 U4 U1 101.21(18) . . ?
U4 O8 U1 111.2(2) . . ?
U4 O8 H8A 124.4 . . ?
U1 O8 H8A 124.4 . . ?
U2 O16 U3 111.8(2) . . ?
U2 O16 H16A 124.1 . . ?
U3 O16 H16A 124.1 . . ?
C5 O5 U4 117.2(5) . . ?
C5 O5 U1 124.7(5) . . ?
U4 O5 U1 108.3(2) . . ?
C1 O6 U1 132.4(5) . . ?
C10 O7 U4 140.0(6) . . ?
C2 O15 U2 123.0(5) . . ?
C2 O15 U3 122.3(5) . . ?
U2 O15 U3 112.7(2) . . ?
C19 O13 U2 141.8(6) . . ?
C11 O14 U3 141.4(6) . . ?
C3 N1 C6 118.2(8) . . ?
C3 N1 U1 125.9(6) . . ?
C6 N1 U1 115.4(6) . . ?
C28 N2 C4 117.9(8) . . ?
C28 N2 U4 127.0(7) . . ?
C4 N2 U4 115.1(5) . . ?
C16 N3 C9 117.5(8) . . ?
C16 N3 U2 129.0(6) . . ?
C9 N3 U2 113.4(5) . . ?
C13 N4 C22 117.9(8) . . ?
C13 N4 U3 128.9(6) . . ?
C22 N4 U3 113.2(6) . . ?
O6 C1 C35 122.9(9) . . ?
O6 C1 C24 118.3(8) . . ?
C35 C1 C24 118.8(9) . . ?
O15 C2 C22 111.2(7) . . ?
O15 C2 C9 109.0(7) . . ?
C22 C2 C9 112.2(8) . . ?
O15 C2 H2 108.1 . . ?
C22 C2 H2 108.1 . . ?
C9 C2 H2 108.1 . . ?
N1 C3 C24 127.1(9) . . ?
N1 C3 H3 116.4 . . ?
C24 C3 H3 116.4 . . ?
N2 C4 C5 108.7(7) . . ?
N2 C4 H4A 109.9 . . ?
C5 C4 H4A 109.9 . . ?
N2 C4 H4B 109.9 . . ?
C5 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?
O5 C5 C4 107.8(7) . . ?
O5 C5 C6 108.8(7) . . ?
C4 C5 C6 114.6(8) . . ?
O5 C5 H5 108.5 . . ?
C4 C5 H5 108.5 . . ?
C6 C5 H5 108.5 . . ?
N1 C6 C5 108.6(7) . . ?
N1 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
N1 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
C15 C7 C11 120.1(9) . . ?
C15 C7 C13 116.8(9) . . ?
C11 C7 C13 123.1(9) . . ?
C11 C8 C61 117.4(9) . . ?
C11 C8 C12 122.8(9) . . ?
C61 C8 C12 119.8(9) . . ?
N3 C9 C2 109.2(7) . . ?
N3 C9 H9A 109.8 . . ?
C2 C9 H9A 109.8 . . ?
N3 C9 H9B 109.8 . . ?
C2 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
O7 C10 C32 120.4(9) . . ?
O7 C10 C33 121.3(9) . . ?
C32 C10 C33 118.1(9) . . ?
O14 C11 C8 122.8(9) . . ?
O14 C11 C7 117.9(9) . . ?
C8 C11 C7 119.2(9) . . ?
C20 C12 C38 111.4(9) . . ?
C20 C12 C50 107.2(9) . . ?
C38 C12 C50 106.7(9) . . ?
C20 C12 C8 110.5(8) . . ?
C38 C12 C8 108.0(8) . . ?
C50 C12 C8 112.9(9) . . ?
N4 C13 C7 128.2(9) . . ?
N4 C13 H13 115.9 . . ?
C7 C13 H13 115.9 . . ?
C27 C14 C34 114.7(9) . . ?
C27 C14 C66 124.0(9) . . ?
C34 C14 C66 121.0(9) . . ?
C17 C15 C7 122.8(10) . . ?
C17 C15 H15 118.6 . . ?
C7 C15 H15 118.6 . . ?
N3 C16 C18 129.5(9) . . ?
N3 C16 H16 115.2 . . ?
C18 C16 H16 115.2 . . ?
C15 C17 C61 114.5(10) . . ?
C15 C17 C42 122.4(10) . . ?
C61 C17 C42 123.0(10) . . ?
C27 C18 C19 120.8(9) . . ?
C27 C18 C16 117.7(9) . . ?
C19 C18 C16 121.5(9) . . ?
O13 C19 C26 122.6(9) . . ?
O13 C19 C18 119.9(9) . . ?
C26 C19 C18 117.4(10) . . ?
C12 C20 H20A 109.5 . . ?
C12 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C12 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C21 C32 121.3(10) . . ?
C25 C21 H21 119.4 . . ?
C32 C21 H21 119.4 . . ?
N4 C22 C2 110.4(7) . . ?
N4 C22 H22A 109.6 . . ?
C2 C22 H22A 109.6 . . ?
N4 C22 H22B 109.6 . . ?
C2 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C35 C23 C29 125.0(9) . . ?
C35 C23 H23 117.5 . . ?
C29 C23 H23 117.5 . . ?
C30 C24 C1 120.0(9) . . ?
C30 C24 C3 116.6(9) . . ?
C1 C24 C3 123.4(9) . . ?
C21 C25 C31 116.6(10) . . ?
C21 C25 C55 120.9(11) . . ?
C31 C25 C55 122.5(11) . . ?
C34 C26 C19 118.8(9) . . ?
C34 C26 C37 120.2(9) . . ?
C19 C26 C37 120.9(9) . . ?
C14 C27 C18 122.4(9) . . ?
C14 C27 H27 118.8 . . ?
C18 C27 H27 118.8 . . ?
N2 C28 C32 128.7(9) . . ?
N2 C28 H28 115.6 . . ?
C32 C28 H28 115.6 . . ?
C30 C29 C23 116.6(9) . . ?
C30 C29 C40 124.0(9) . . ?
C23 C29 C40 119.4(9) . . ?
C29 C30 C24 121.9(9) . . ?
C29 C30 H30 119.1 . . ?
C24 C30 H30 119.1 . . ?
C33 C31 C25 124.1(11) . . ?
C33 C31 H31 118.0 . . ?
C25 C31 H31 118.0 . . ?
C21 C32 C10 121.1(9) . . ?
C21 C32 C28 116.4(9) . . ?
C10 C32 C28 122.5(9) . . ?
C31 C33 C10 118.7(10) . . ?
C31 C33 C46 121.0(10) . . ?
C10 C33 C46 120.3(9) . . ?
C26 C34 C14 125.7(9) . . ?
C26 C34 H34 117.1 . . ?
C14 C34 H34 117.1 . . ?
C23 C35 C1 117.7(9) . . ?
C23 C35 C43 121.6(9) . . ?
C1 C35 C43 120.7(9) . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C47 C37 C59 107.8(10) . . ?
C47 C37 C36 109.0(9) . . ?
C59 C37 C36 108.0(9) . . ?
C47 C37 C26 113.2(9) . . ?
C59 C37 C26 107.7(9) . . ?
C36 C37 C26 111.0(8) . . ?
C12 C38 H38A 109.5 . . ?
C12 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C12 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C39 108.6(10) . . ?
C45 C40 C29 110.1(9) . . ?
C39 C40 C29 111.6(9) . . ?
C45 C40 C52 110.0(10) . . ?
C39 C40 C52 106.9(9) . . ?
C29 C40 C52 109.6(10) . . ?
C66 C41 H41A 109.5 . . ?
C66 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C66 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C58 C42 C63 109.1(12) . . ?
C58 C42 C17 115.0(10) . . ?
C63 C42 C17 111.0(11) . . ?
C58 C42 C60 107.1(12) . . ?
C63 C42 C60 105.8(13) . . ?
C17 C42 C60 108.3(9) . . ?
C44 C43 C56 111.9(10) . . ?
C44 C43 C49 107.9(11) . . ?
C56 C43 C49 107.1(11) . . ?
C44 C43 C35 112.2(10) . . ?
C56 C43 C35 107.5(9) . . ?
C49 C43 C35 110.1(10) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C51 C46 C33 108.8(10) . . ?
C51 C46 C53 108.2(11) . . ?
C33 C46 C53 111.0(9) . . ?
C51 C46 C57 111.3(10) . . ?
C33 C46 C57 109.8(10) . . ?
C53 C46 C57 107.7(11) . . ?
C37 C47 H47A 109.5 . . ?
C37 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C37 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C66 C48 H48A 109.5 . . ?
C66 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C66 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C43 C49 H49A 109.5 . . ?
C43 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C43 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C12 C50 H50A 109.5 . . ?
C12 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C12 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C40 C52 H52A 109.5 . . ?
C40 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C40 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C46 C53 H53A 109.5 . . ?
C46 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C46 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C66 C54 H54A 109.5 . . ?
C66 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C66 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C64 C55 C65 110.6(19) . . ?
C64 C55 C62 105(2) . . ?
C65 C55 C62 106(2) . . ?
C64 C55 C25 114.5(11) . . ?
C65 C55 C25 109.9(13) . . ?
C62 C55 C25 110.6(13) . . ?
C43 C56 H56A 109.5 . . ?
C43 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C43 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C46 C57 H57A 109.5 . . ?
C46 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C46 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C42 C58 H58A 109.5 . . ?
C42 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C42 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C37 C59 H59A 109.5 . . ?
C37 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C37 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C42 C60 H60A 109.5 . . ?
C42 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C42 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C8 C61 C17 125.9(10) . . ?
C8 C61 H61 117.0 . . ?
C17 C61 H61 117.0 . . ?
C55 C62 H62A 109.5 . . ?
C55 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C55 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C42 C63 H63A 109.5 . . ?
C42 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C42 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C55 C64 H64A 109.5 . . ?
C55 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C55 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C55 C65 H65A 109.5 . . ?
C55 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C55 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C54 C66 C14 110.5(10) . . ?
C54 C66 C41 108.9(10) . . ?
C14 C66 C41 111.5(9) . . ?
C54 C66 C48 108.0(11) . . ?
C14 C66 C48 110.8(10) . . ?
C41 C66 C48 107.1(10) . . ?
C1D1 O1D1 U1 130.5(6) . . ?
C1D1 N1D1 C2D1 120.4(9) . . ?
C1D1 N1D1 C3D1 120.4(9) . . ?
C2D1 N1D1 C3D1 119.2(8) . . ?
O1D1 C1D1 N1D1 125.8(10) . . ?
O1D1 C1D1 H1D1 117.1 . . ?
N1D1 C1D1 H1D1 117.1 . . ?
N1D1 C2D1 H2D1 109.5 . . ?
N1D1 C2D1 H2D2 109.5 . . ?
H2D1 C2D1 H2D2 109.5 . . ?
N1D1 C2D1 H2D3 109.5 . . ?
H2D1 C2D1 H2D3 109.5 . . ?
H2D2 C2D1 H2D3 109.5 . . ?
N1D1 C3D1 H3D1 109.5 . . ?
N1D1 C3D1 H3D2 109.5 . . ?
H3D1 C3D1 H3D2 109.5 . . ?
N1D1 C3D1 H3D3 109.5 . . ?
H3D1 C3D1 H3D3 109.5 . . ?
H3D2 C3D1 H3D3 109.5 . . ?
C1D2 O1D2 U4 125.2(7) . . ?
C1D2 N1D2 C2D2 122.2(10) . . ?
C1D2 N1D2 C3D2 121.6(11) . . ?
C2D2 N1D2 C3D2 116.3(10) . . ?
O1D2 C1D2 N1D2 126.7(11) . . ?
O1D2 C1D2 H1D2 116.6 . . ?
N1D2 C1D2 H1D2 116.6 . . ?
N1D2 C2D2 H2D4 109.5 . . ?
N1D2 C2D2 H2D5 109.5 . . ?
H2D4 C2D2 H2D5 109.5 . . ?
N1D2 C2D2 H2D6 109.5 . . ?
H2D4 C2D2 H2D6 109.5 . . ?
H2D5 C2D2 H2D6 109.5 . . ?
N1D2 C3D2 H3D4 109.5 . . ?
N1D2 C3D2 H3D5 109.5 . . ?
H3D4 C3D2 H3D5 109.5 . . ?
N1D2 C3D2 H3D6 109.5 . . ?
H3D4 C3D2 H3D6 109.5 . . ?
H3D5 C3D2 H3D6 109.5 . . ?
C1D3 O1D3 U3 130.0(7) . . ?
C1D3 N1D3 C3D3 121.2(10) . . ?
C1D3 N1D3 C2D3 121.5(9) . . ?
C3D3 N1D3 C2D3 117.0(9) . . ?
O1D3 C1D3 N1D3 125.5(10) . . ?
O1D3 C1D3 H1D3 117.3 . . ?
N1D3 C1D3 H1D3 117.3 . . ?
N1D3 C2D3 H2D7 109.5 . . ?
N1D3 C2D3 H2D8 109.5 . . ?
H2D7 C2D3 H2D8 109.5 . . ?
N1D3 C2D3 H2D9 109.5 . . ?
H2D7 C2D3 H2D9 109.5 . . ?
H2D8 C2D3 H2D9 109.5 . . ?
N1D3 C3D3 H3D7 109.5 . . ?
N1D3 C3D3 H3D8 109.5 . . ?
H3D7 C3D3 H3D8 109.5 . . ?
N1D3 C3D3 H3D9 109.5 . . ?
H3D7 C3D3 H3D9 109.5 . . ?
H3D8 C3D3 H3D9 109.5 . . ?
C1D4 O1D4 U2 132.0(7) . . ?
C1D4 N1D4 C2D4 122.1(9) . . ?
C1D4 N1D4 C3D4 121.8(9) . . ?
C2D4 N1D4 C3D4 116.1(8) . . ?
O1D4 C1D4 N1D4 124.1(10) . . ?
O1D4 C1D4 H1D4 117.9 . . ?
N1D4 C1D4 H1D4 117.9 . . ?
N1D4 C2D4 H2DX 109.5 . . ?
N1D4 C2D4 H2DY 109.5 . . ?
H2DX C2D4 H2DY 109.5 . . ?
N1D4 C2D4 H2DZ 109.5 . . ?
H2DX C2D4 H2DZ 109.5 . . ?
H2DY C2D4 H2DZ 109.5 . . ?
N1D4 C3D4 H3DX 109.5 . . ?
N1D4 C3D4 H3DY 109.5 . . ?
H3DX C3D4 H3DY 109.5 . . ?
N1D4 C3D4 H3DZ 109.5 . . ?
H3DX C3D4 H3DZ 109.5 . . ?
H3DY C3D4 H3DZ 109.5 . . ?
C1D5 N1D5 C2D5 124.9(12) . . ?
C1D5 N1D5 C3D5 119.7(10) . . ?
C2D5 N1D5 C3D5 115.2(11) . . ?
O1D5 C1D5 N1D5 128.3(13) . . ?
O1D5 C1D5 H1D5 115.8 . . ?
N1D5 C1D5 H1D5 115.8 . . ?
N1D5 C2D5 H2DA 109.5 . . ?
N1D5 C2D5 H2DB 109.5 . . ?
H2DA C2D5 H2DB 109.5 . . ?
N1D5 C2D5 H2DC 109.5 . . ?
H2DA C2D5 H2DC 109.5 . . ?
H2DB C2D5 H2DC 109.5 . . ?
N1D5 C3D5 H3DA 109.5 . . ?
N1D5 C3D5 H3DB 109.5 . . ?
H3DA C3D5 H3DB 109.5 . . ?
N1D5 C3D5 H3DC 109.5 . . ?
H3DA C3D5 H3DC 109.5 . . ?
H3DB C3D5 H3DC 109.5 . . ?
C1D6 N1D6 C2D6 122.9(15) . . ?
C1D6 N1D6 C3D6 117.1(16) . . ?
C2D6 N1D6 C3D6 119.7(16) . . ?
O1D6 C1D6 N1D6 120.9(17) . . ?
O1D6 C1D6 H1D6 119.5 . . ?
N1D6 C1D6 H1D6 119.5 . . ?
N1D6 C2D6 H2DD 109.5 . . ?
N1D6 C2D6 H2DE 109.5 . . ?
H2DD C2D6 H2DE 109.5 . . ?
N1D6 C2D6 H2DF 109.5 . . ?
H2DD C2D6 H2DF 109.5 . . ?
H2DE C2D6 H2DF 109.5 . . ?
N1D6 C3D6 H3DD 109.5 . . ?
N1D6 C3D6 H3DE 109.5 . . ?
H3DD C3D6 H3DE 109.5 . . ?
N1D6 C3D6 H3DF 109.5 . . ?
H3DD C3D6 H3DF 109.5 . . ?
H3DE C3D6 H3DF 109.5 . . ?
C1D7 N1D7 C3D7 122.8(9) . . ?
C1D7 N1D7 C2D7 120.2(10) . . ?
C3D7 N1D7 C2D7 116.8(9) . . ?
O1D7 C1D7 N1D7 125.4(10) . . ?
O1D7 C1D7 H1D7 117.3 . . ?
N1D7 C1D7 H1D7 117.3 . . ?
N1D7 C2D7 H2DG 109.5 . . ?
N1D7 C2D7 H2DH 109.5 . . ?
H2DG C2D7 H2DH 109.5 . . ?
N1D7 C2D7 H2DI 109.5 . . ?
H2DG C2D7 H2DI 109.5 . . ?
H2DH C2D7 H2DI 109.5 . . ?
N1D7 C3D7 H3DG 109.5 . . ?
N1D7 C3D7 H3DH 109.5 . . ?
H3DG C3D7 H3DH 109.5 . . ?
N1D7 C3D7 H3DI 109.5 . . ?
H3DG C3D7 H3DI 109.5 . . ?
H3DH C3D7 H3DI 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O1 1.763(7) . ?
U1 O2 1.777(6) . ?
U1 O6 2.227(6) . ?
U1 O8 2.333(6) . ?
U1 O5 2.393(6) . ?
U1 O1D1 2.428(6) . ?
U1 N1 2.549(8) . ?
U1 U4 3.8471(6) . ?
U2 O12 1.768(6) . ?
U2 O11 1.778(6) . ?
U2 O13 2.253(6) . ?
U2 O15 2.341(6) . ?
U2 O16 2.369(6) . ?
U2 O1D4 2.461(6) . ?
U2 N3 2.556(7) . ?
U2 U3 3.9337(7) . ?
U3 O10 1.765(6) . ?
U3 O9 1.788(6) . ?
U3 O14 2.223(6) . ?
U3 O16 2.382(6) . ?
U3 O15 2.384(6) . ?
U3 O1D3 2.446(6) . ?
U3 N4 2.543(7) . ?
U4 O4 1.759(6) . ?
U4 O3 1.796(6) . ?
U4 O7 2.240(6) . ?
U4 O8 2.328(6) . ?
U4 O5 2.352(6) . ?
U4 O1D2 2.474(7) . ?
U4 N2 2.559(7) . ?
O8 H8A 0.9300 . ?
O16 H16A 0.9300 . ?
O5 C5 1.408(10) . ?
O6 C1 1.341(11) . ?
O7 C10 1.310(10) . ?
O15 C2 1.402(10) . ?
O13 C19 1.316(11) . ?
O14 C11 1.338(11) . ?
N1 C3 1.290(12) . ?
N1 C6 1.483(11) . ?
N2 C28 1.295(11) . ?
N2 C4 1.469(12) . ?
N3 C16 1.250(11) . ?
N3 C9 1.460(11) . ?
N4 C13 1.264(11) . ?
N4 C22 1.488(12) . ?
C1 C35 1.403(13) . ?
C1 C24 1.427(13) . ?
C2 C22 1.495(12) . ?
C2 C9 1.508(12) . ?
C2 H2 0.9800 . ?
C3 C24 1.441(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.478(12) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.528(13) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C15 1.402(13) . ?
C7 C11 1.414(13) . ?
C7 C13 1.445(13) . ?
C8 C11 1.376(13) . ?
C8 C61 1.395(14) . ?
C8 C12 1.547(13) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C32 1.409(13) . ?
C10 C33 1.423(14) . ?
C12 C20 1.520(14) . ?
C12 C38 1.536(14) . ?
C12 C50 1.536(15) . ?
C13 H13 0.9300 . ?
C14 C27 1.378(13) . ?
C14 C34 1.412(13) . ?
C14 C66 1.516(14) . ?
C15 C17 1.364(14) . ?
C15 H15 0.9300 . ?
C16 C18 1.453(13) . ?
C16 H16 0.9300 . ?
C17 C61 1.401(14) . ?
C17 C42 1.529(15) . ?
C18 C27 1.405(13) . ?
C18 C19 1.418(13) . ?
C19 C26 1.416(14) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C25 1.383(15) . ?
C21 C32 1.394(12) . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C35 1.384(14) . ?
C23 C29 1.386(13) . ?
C23 H23 0.9300 . ?
C24 C30 1.395(14) . ?
C25 C31 1.414(15) . ?
C25 C55 1.531(15) . ?
C26 C34 1.362(13) . ?
C26 C37 1.564(13) . ?
C27 H27 0.9300 . ?
C28 C32 1.439(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.375(13) . ?
C29 C40 1.539(14) . ?
C30 H30 0.9300 . ?
C31 C33 1.363(14) . ?
C31 H31 0.9300 . ?
C33 C46 1.550(15) . ?
C34 H34 0.9300 . ?
C35 C43 1.567(14) . ?
C36 C37 1.556(14) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C47 1.496(14) . ?
C37 C59 1.554(16) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.525(15) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 C45 1.511(15) . ?
C40 C52 1.550(16) . ?
C41 C66 1.520(14) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 C58 1.479(17) . ?
C42 C63 1.491(17) . ?
C42 C60 1.543(17) . ?
C43 C44 1.515(16) . ?
C43 C56 1.522(17) . ?
C43 C49 1.548(15) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C51 1.503(16) . ?
C46 C53 1.552(16) . ?
C46 C57 1.561(17) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C66 1.550(17) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C66 1.514(17) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C64 1.39(2) . ?
C55 C65 1.40(2) . ?
C55 C62 1.44(2) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61 0.9300 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
O1D1 C1D1 1.250(12) . ?
N1D1 C1D1 1.301(11) . ?
N1D1 C2D1 1.434(14) . ?
N1D1 C3D1 1.464(12) . ?
C1D1 H1D1 0.9300 . ?
C2D1 H2D1 0.9600 . ?
C2D1 H2D2 0.9600 . ?
C2D1 H2D3 0.9600 . ?
C3D1 H3D1 0.9600 . ?
C3D1 H3D2 0.9600 . ?
C3D1 H3D3 0.9600 . ?
O1D2 C1D2 1.223(12) . ?
N1D2 C1D2 1.304(13) . ?
N1D2 C2D2 1.432(16) . ?
N1D2 C3D2 1.456(14) . ?
C1D2 H1D2 0.9300 . ?
C2D2 H2D4 0.9600 . ?
C2D2 H2D5 0.9600 . ?
C2D2 H2D6 0.9600 . ?
C3D2 H3D4 0.9600 . ?
C3D2 H3D5 0.9600 . ?
C3D2 H3D6 0.9600 . ?
O1D3 C1D3 1.259(11) . ?
N1D3 C1D3 1.286(12) . ?
N1D3 C3D3 1.453(12) . ?
N1D3 C2D3 1.455(14) . ?
C1D3 H1D3 0.9300 . ?
C2D3 H2D7 0.9600 . ?
C2D3 H2D8 0.9600 . ?
C2D3 H2D9 0.9600 . ?
C3D3 H3D7 0.9600 . ?
C3D3 H3D8 0.9600 . ?
C3D3 H3D9 0.9600 . ?
O1D4 C1D4 1.258(11) . ?
N1D4 C1D4 1.311(12) . ?
N1D4 C2D4 1.460(12) . ?
N1D4 C3D4 1.470(13) . ?
C1D4 H1D4 0.9300 . ?
C2D4 H2DX 0.9600 . ?
C2D4 H2DY 0.9600 . ?
C2D4 H2DZ 0.9600 . ?
C3D4 H3DX 0.9600 . ?
C3D4 H3DY 0.9600 . ?
C3D4 H3DZ 0.9600 . ?
O1D5 C1D5 1.211(14) . ?
N1D5 C1D5 1.312(14) . ?
N1D5 C2D5 1.441(17) . ?
N1D5 C3D5 1.476(14) . ?
C1D5 H1D5 0.9300 . ?
C2D5 H2DA 0.9600 . ?
C2D5 H2DB 0.9600 . ?
C2D5 H2DC 0.9600 . ?
C3D5 H3DA 0.9600 . ?
C3D5 H3DB 0.9600 . ?
C3D5 H3DC 0.9600 . ?
O1D6 C1D6 1.24(2) . ?
N1D6 C1D6 1.372(19) . ?
N1D6 C2D6 1.394(17) . ?
N1D6 C3D6 1.410(15) . ?
C1D6 H1D6 0.9300 . ?
C2D6 H2DD 0.9600 . ?
C2D6 H2DE 0.9600 . ?
C2D6 H2DF 0.9600 . ?
C3D6 H3DD 0.9600 . ?
C3D6 H3DE 0.9600 . ?
C3D6 H3DF 0.9600 . ?
O1D7 C1D7 1.225(12) . ?
N1D7 C1D7 1.326(13) . ?
N1D7 C3D7 1.442(14) . ?
N1D7 C2D7 1.463(12) . ?
C1D7 H1D7 0.9300 . ?
C2D7 H2DG 0.9600 . ?
C2D7 H2DH 0.9600 . ?
C2D7 H2DI 0.9600 . ?
C3D7 H3DG 0.9600 . ?
C3D7 H3DH 0.9600 . ?
C3D7 H3DI 0.9600 . ?
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
O12 U2 U3 O10 -1.3(3) . . . . ?
O11 U2 U3 O10 178.9(3) . . . . ?
O13 U2 U3 O10 -91.5(10) . . . . ?
O15 U2 U3 O10 -92.1(3) . . . . ?
O16 U2 U3 O10 86.0(3) . . . . ?
O1D4 U2 U3 O10 91.5(3) . . . . ?
N3 U2 U3 O10 -91.4(3) . . . . ?
O12 U2 U3 O9 178.8(3) . . . . ?
O11 U2 U3 O9 -0.9(3) . . . . ?
O13 U2 U3 O9 88.7(10) . . . . ?
O15 U2 U3 O9 88.0(3) . . . . ?
O16 U2 U3 O9 -93.9(3) . . . . ?
O1D4 U2 U3 O9 -88.3(3) . . . . ?
N3 U2 U3 O9 88.8(3) . . . . ?
O12 U2 U3 O14 76.7(10) . . . . ?
O11 U2 U3 O14 -103.0(10) . . . . ?
O13 U2 U3 O14 -13.4(14) . . . . ?
O15 U2 U3 O14 -14.1(10) . . . . ?
O16 U2 U3 O14 164.0(10) . . . . ?
O1D4 U2 U3 O14 169.6(10) . . . . ?
N3 U2 U3 O14 -13.3(10) . . . . ?
O12 U2 U3 O16 -87.3(3) . . . . ?
O11 U2 U3 O16 92.9(3) . . . . ?
O13 U2 U3 O16 -177.4(10) . . . . ?
O15 U2 U3 O16 -178.1(4) . . . . ?
O1D4 U2 U3 O16 5.5(3) . . . . ?
N3 U2 U3 O16 -177.4(3) . . . . ?
O12 U2 U3 O15 90.8(3) . . . . ?
O11 U2 U3 O15 -89.0(3) . . . . ?
O13 U2 U3 O15 0.7(10) . . . . ?
O16 U2 U3 O15 178.1(4) . . . . ?
O1D4 U2 U3 O15 -176.4(3) . . . . ?
N3 U2 U3 O15 0.7(3) . . . . ?
O12 U2 U3 O1D3 -92.1(3) . . . . ?
O11 U2 U3 O1D3 88.2(3) . . . . ?
O13 U2 U3 O1D3 177.8(10) . . . . ?
O15 U2 U3 O1D3 177.1(3) . . . . ?
O16 U2 U3 O1D3 -4.8(3) . . . . ?
O1D4 U2 U3 O1D3 0.7(3) . . . . ?
N3 U2 U3 O1D3 177.8(2) . . . . ?
O12 U2 U3 N4 85.3(3) . . . . ?
O11 U2 U3 N4 -94.4(3) . . . . ?
O13 U2 U3 N4 -4.8(10) . . . . ?
O15 U2 U3 N4 -5.5(3) . . . . ?
O16 U2 U3 N4 172.6(3) . . . . ?
O1D4 U2 U3 N4 178.2(3) . . . . ?
N3 U2 U3 N4 -4.7(2) . . . . ?
O1 U1 U4 O4 166.7(3) . . . . ?
O2 U1 U4 O4 -14.9(3) . . . . ?
O6 U1 U4 O4 -153.9(6) . . . . ?
O8 U1 U4 O4 67.8(3) . . . . ?
O5 U1 U4 O4 -87.4(3) . . . . ?
O1D1 U1 U4 O4 73.4(3) . . . . ?
N1 U1 U4 O4 -109.6(3) . . . . ?
O1 U1 U4 O3 -11.7(3) . . . . ?
O2 U1 U4 O3 166.7(3) . . . . ?
O6 U1 U4 O3 27.7(6) . . . . ?
O8 U1 U4 O3 -110.5(3) . . . . ?
O5 U1 U4 O3 94.2(3) . . . . ?
O1D1 U1 U4 O3 -104.9(3) . . . . ?
N1 U1 U4 O3 72.0(3) . . . . ?
O1 U1 U4 O7 -52.0(7) . . . . ?
O2 U1 U4 O7 126.4(7) . . . . ?
O6 U1 U4 O7 -12.6(9) . . . . ?
O8 U1 U4 O7 -150.9(7) . . . . ?
O5 U1 U4 O7 53.9(7) . . . . ?
O1D1 U1 U4 O7 -145.3(7) . . . . ?
N1 U1 U4 O7 31.7(7) . . . . ?
O1 U1 U4 O8 98.9(3) . . . . ?
O2 U1 U4 O8 -82.7(3) . . . . ?
O6 U1 U4 O8 138.3(6) . . . . ?
O5 U1 U4 O8 -155.2(4) . . . . ?
O1D1 U1 U4 O8 5.6(3) . . . . ?
N1 U1 U4 O8 -177.4(3) . . . . ?
O1 U1 U4 O5 -105.9(3) . . . . ?
O2 U1 U4 O5 72.5(3) . . . . ?
O6 U1 U4 O5 -66.5(6) . . . . ?
O8 U1 U4 O5 155.2(4) . . . . ?
O1D1 U1 U4 O5 160.8(3) . . . . ?
N1 U1 U4 O5 -22.2(3) . . . . ?
O1 U1 U4 O1D2 70.1(3) . . . . ?
O2 U1 U4 O1D2 -111.5(3) . . . . ?
O6 U1 U4 O1D2 109.5(6) . . . . ?
O8 U1 U4 O1D2 -28.7(3) . . . . ?
O5 U1 U4 O1D2 176.0(3) . . . . ?
O1D1 U1 U4 O1D2 -23.1(2) . . . . ?
N1 U1 U4 O1D2 153.9(2) . . . . ?
O1 U1 U4 N2 -106.4(3) . . . . ?
O2 U1 U4 N2 72.0(3) . . . . ?
O6 U1 U4 N2 -67.0(6) . . . . ?
O8 U1 U4 N2 154.7(3) . . . . ?
O5 U1 U4 N2 -0.5(3) . . . . ?
O1D1 U1 U4 N2 160.3(2) . . . . ?
N1 U1 U4 N2 -22.7(2) . . . . ?
O4 U4 O8 U1 -114.3(3) . . . . ?
O3 U4 O8 U1 67.9(3) . . . . ?
O7 U4 O8 U1 160.9(5) . . . . ?
O5 U4 O8 U1 -15.4(2) . . . . ?
O1D2 U4 O8 U1 152.1(3) . . . . ?
N2 U4 O8 U1 -34.0(4) . . . . ?
O1 U1 O8 U4 -77.4(3) . . . . ?
O2 U1 O8 U4 101.6(3) . . . . ?
O6 U1 O8 U4 -153.0(4) . . . . ?
O5 U1 O8 U4 15.2(2) . . . . ?
O1D1 U1 O8 U4 -174.6(3) . . . . ?
N1 U1 O8 U4 3.5(4) . . . . ?
O12 U2 O16 U3 92.5(3) . . . . ?
O11 U2 O16 U3 -87.1(3) . . . . ?
O13 U2 O16 U3 178.9(4) . . . . ?
O15 U2 O16 U3 1.1(2) . . . . ?
O1D4 U2 O16 U3 -174.7(3) . . . . ?
N3 U2 O16 U3 3.6(4) . . . . ?
O10 U3 O16 U2 -93.3(3) . . . . ?
O9 U3 O16 U2 87.3(3) . . . . ?
O14 U3 O16 U2 -173.3(4) . . . . ?
O15 U3 O16 U2 -1.1(2) . . . . ?
O1D3 U3 O16 U2 175.3(3) . . . . ?
N4 U3 O16 U2 -10.1(4) . . . . ?
O4 U4 O5 C5 -113.9(6) . . . . ?
O3 U4 O5 C5 66.5(6) . . . . ?
O7 U4 O5 C5 -15.7(7) . . . . ?
O8 U4 O5 C5 162.4(6) . . . . ?
O1D2 U4 O5 C5 141.2(5) . . . . ?
N2 U4 O5 C5 -32.9(5) . . . . ?
U1 U4 O5 C5 147.7(7) . . . . ?
O4 U4 O5 U1 98.4(3) . . . . ?
O3 U4 O5 U1 -81.1(3) . . . . ?
O7 U4 O5 U1 -163.3(2) . . . . ?
O8 U4 O5 U1 14.7(2) . . . . ?
O1D2 U4 O5 U1 -6.4(5) . . . . ?
N2 U4 O5 U1 179.4(3) . . . . ?
O1 U1 O5 C5 -73.0(7) . . . . ?
O2 U1 O5 C5 105.4(7) . . . . ?
O6 U1 O5 C5 13.7(8) . . . . ?
O8 U1 O5 C5 -159.4(7) . . . . ?
O1D1 U1 O5 C5 -175.6(6) . . . . ?
N1 U1 O5 C5 11.1(6) . . . . ?
U4 U1 O5 C5 -144.6(8) . . . . ?
O1 U1 O5 U4 71.7(3) . . . . ?
O2 U1 O5 U4 -109.9(3) . . . . ?
O6 U1 O5 U4 158.3(2) . . . . ?
O8 U1 O5 U4 -14.8(2) . . . . ?
O1D1 U1 O5 U4 -31.0(5) . . . . ?
N1 U1 O5 U4 155.7(3) . . . . ?
O1 U1 O6 C1 32.0(8) . . . . ?
O2 U1 O6 C1 -146.6(8) . . . . ?
O8 U1 O6 C1 107.7(8) . . . . ?
O5 U1 O6 C1 -56.6(9) . . . . ?
O1D1 U1 O6 C1 129.0(8) . . . . ?
N1 U1 O6 C1 -54.1(7) . . . . ?
U4 U1 O6 C1 -6.9(12) . . . . ?
O4 U4 O7 C10 43.9(10) . . . . ?
O3 U4 O7 C10 -137.9(10) . . . . ?
O8 U4 O7 C10 127.8(10) . . . . ?
O5 U4 O7 C10 -56.9(11) . . . . ?
O1D2 U4 O7 C10 136.6(10) . . . . ?
N2 U4 O7 C10 -40.4(10) . . . . ?
U1 U4 O7 C10 -98.2(11) . . . . ?
O12 U2 O15 C2 74.4(7) . . . . ?
O11 U2 O15 C2 -105.6(6) . . . . ?
O13 U2 O15 C2 -15.9(8) . . . . ?
O16 U2 O15 C2 162.8(7) . . . . ?
O1D4 U2 O15 C2 169.9(6) . . . . ?
N3 U2 O15 C2 -15.2(6) . . . . ?
U3 U2 O15 C2 164.0(8) . . . . ?
O12 U2 O15 U3 -89.6(3) . . . . ?
O11 U2 O15 U3 90.4(3) . . . . ?
O13 U2 O15 U3 -179.8(3) . . . . ?
O16 U2 O15 U3 -1.2(2) . . . . ?
O1D4 U2 O15 U3 5.9(5) . . . . ?
N3 U2 O15 U3 -179.2(3) . . . . ?
O10 U3 O15 C2 -75.9(6) . . . . ?
O9 U3 O15 C2 103.8(6) . . . . ?
O14 U3 O15 C2 12.3(8) . . . . ?
O16 U3 O15 C2 -162.9(7) . . . . ?
O1D3 U3 O15 C2 -168.6(6) . . . . ?
N4 U3 O15 C2 10.0(6) . . . . ?
U2 U3 O15 C2 -164.1(8) . . . . ?
O10 U3 O15 U2 88.2(3) . . . . ?
O9 U3 O15 U2 -92.1(3) . . . . ?
O14 U3 O15 U2 176.4(3) . . . . ?
O16 U3 O15 U2 1.2(2) . . . . ?
O1D3 U3 O15 U2 -4.5(5) . . . . ?
N4 U3 O15 U2 174.1(3) . . . . ?
O12 U2 O13 C19 -53.7(10) . . . . ?
O11 U2 O13 C19 126.0(10) . . . . ?
O15 U2 O13 C19 37.0(11) . . . . ?
O16 U2 O13 C19 -140.0(9) . . . . ?
O1D4 U2 O13 C19 -146.3(10) . . . . ?
N3 U2 O13 C19 36.4(9) . . . . ?
U3 U2 O13 C19 36.5(17) . . . . ?
O10 U3 O14 C11 46.9(10) . . . . ?
O9 U3 O14 C11 -133.4(10) . . . . ?
O16 U3 O14 C11 126.8(9) . . . . ?
O15 U3 O14 C11 -42.6(11) . . . . ?
O1D3 U3 O14 C11 137.9(10) . . . . ?
N4 U3 O14 C11 -40.4(9) . . . . ?
U2 U3 O14 C11 -31.4(17) . . . . ?
O1 U1 N1 C3 -60.8(8) . . . . ?
O2 U1 N1 C3 118.9(8) . . . . ?
O6 U1 N1 C3 27.4(7) . . . . ?
O8 U1 N1 C3 -142.6(7) . . . . ?
O5 U1 N1 C3 -154.6(8) . . . . ?
O1D1 U1 N1 C3 33.6(10) . . . . ?
U4 U1 N1 C3 -140.6(7) . . . . ?
O1 U1 N1 C6 110.2(6) . . . . ?
O2 U1 N1 C6 -70.1(6) . . . . ?
O6 U1 N1 C6 -161.6(6) . . . . ?
O8 U1 N1 C6 28.4(7) . . . . ?
O5 U1 N1 C6 16.5(5) . . . . ?
O1D1 U1 N1 C6 -155.4(5) . . . . ?
U4 U1 N1 C6 30.4(6) . . . . ?
O4 U4 N2 C28 -73.6(7) . . . . ?
O3 U4 N2 C28 104.7(7) . . . . ?
O7 U4 N2 C28 19.3(7) . . . . ?
O8 U4 N2 C28 -154.7(7) . . . . ?
O5 U4 N2 C28 -173.8(8) . . . . ?
O1D2 U4 N2 C28 13.2(10) . . . . ?
U1 U4 N2 C28 -173.5(7) . . . . ?
O4 U4 N2 C4 103.4(6) . . . . ?
O3 U4 N2 C4 -78.3(6) . . . . ?
O7 U4 N2 C4 -163.7(6) . . . . ?
O8 U4 N2 C4 22.3(7) . . . . ?
O5 U4 N2 C4 3.2(5) . . . . ?
O1D2 U4 N2 C4 -169.9(5) . . . . ?
U1 U4 N2 C4 3.5(6) . . . . ?
O12 U2 N3 C16 72.6(8) . . . . ?
O11 U2 N3 C16 -107.7(8) . . . . ?
O13 U2 N3 C16 -16.9(8) . . . . ?
O15 U2 N3 C16 163.6(9) . . . . ?
O16 U2 N3 C16 161.1(7) . . . . ?
O1D4 U2 N3 C16 -22.0(11) . . . . ?
U3 U2 N3 C16 163.1(8) . . . . ?
O12 U2 N3 C9 -104.3(6) . . . . ?
O11 U2 N3 C9 75.4(6) . . . . ?
O13 U2 N3 C9 166.1(6) . . . . ?
O15 U2 N3 C9 -13.4(5) . . . . ?
O16 U2 N3 C9 -15.9(7) . . . . ?
O1D4 U2 N3 C9 161.0(5) . . . . ?
U3 U2 N3 C9 -13.8(6) . . . . ?
O10 U3 N4 C13 -71.8(8) . . . . ?
O9 U3 N4 C13 107.4(8) . . . . ?
O14 U3 N4 C13 17.3(7) . . . . ?
O16 U3 N4 C13 -155.4(7) . . . . ?
O15 U3 N4 C13 -164.4(8) . . . . ?
O1D3 U3 N4 C13 13.9(11) . . . . ?
U2 U3 N4 C13 -161.2(7) . . . . ?
O10 U3 N4 C22 107.8(6) . . . . ?
O9 U3 N4 C22 -73.1(6) . . . . ?
O14 U3 N4 C22 -163.2(6) . . . . ?
O16 U3 N4 C22 24.1(7) . . . . ?
O15 U3 N4 C22 15.1(6) . . . . ?
O1D3 U3 N4 C22 -166.6(6) . . . . ?
U2 U3 N4 C22 18.4(6) . . . . ?
U1 O6 C1 C35 -126.9(9) . . . . ?
U1 O6 C1 C24 53.5(12) . . . . ?
U2 O15 C2 C22 164.3(6) . . . . ?
U3 O15 C2 C22 -33.2(10) . . . . ?
U2 O15 C2 C9 40.0(9) . . . . ?
U3 O15 C2 C9 -157.5(5) . . . . ?
C6 N1 C3 C24 -175.9(9) . . . . ?
U1 N1 C3 C24 -5.1(14) . . . . ?
C28 N2 C4 C5 -159.4(8) . . . . ?
U4 N2 C4 C5 23.3(9) . . . . ?
U4 O5 C5 C4 58.5(8) . . . . ?
U1 O5 C5 C4 -159.6(5) . . . . ?
U4 O5 C5 C6 -176.6(5) . . . . ?
U1 O5 C5 C6 -34.8(9) . . . . ?
N2 C4 C5 O5 -50.0(10) . . . . ?
N2 C4 C5 C6 -171.2(7) . . . . ?
C3 N1 C6 C5 133.3(8) . . . . ?
U1 N1 C6 C5 -38.4(8) . . . . ?
O5 C5 C6 N1 45.0(9) . . . . ?
C4 C5 C6 N1 165.8(8) . . . . ?
C16 N3 C9 C2 -140.5(9) . . . . ?
U2 N3 C9 C2 36.8(9) . . . . ?
O15 C2 C9 N3 -48.2(10) . . . . ?
C22 C2 C9 N3 -171.9(8) . . . . ?
U4 O7 C10 C32 38.8(15) . . . . ?
U4 O7 C10 C33 -146.5(8) . . . . ?
U3 O14 C11 C8 -139.8(8) . . . . ?
U3 O14 C11 C7 40.2(13) . . . . ?
C61 C8 C11 O14 179.9(8) . . . . ?
C12 C8 C11 O14 3.6(14) . . . . ?
C61 C8 C11 C7 0.0(13) . . . . ?
C12 C8 C11 C7 -176.3(8) . . . . ?
C15 C7 C11 O14 179.1(8) . . . . ?
C13 C7 C11 O14 -1.5(13) . . . . ?
C15 C7 C11 C8 -0.9(13) . . . . ?
C13 C7 C11 C8 178.5(8) . . . . ?
C11 C8 C12 C20 -57.2(12) . . . . ?
C61 C8 C12 C20 126.5(10) . . . . ?
C11 C8 C12 C38 64.9(12) . . . . ?
C61 C8 C12 C38 -111.3(10) . . . . ?
C11 C8 C12 C50 -177.3(9) . . . . ?
C61 C8 C12 C50 6.5(13) . . . . ?
C22 N4 C13 C7 178.8(9) . . . . ?
U3 N4 C13 C7 -1.6(14) . . . . ?
C15 C7 C13 N4 166.9(9) . . . . ?
C11 C7 C13 N4 -12.6(15) . . . . ?
C11 C7 C15 C17 0.5(14) . . . . ?
C13 C7 C15 C17 -179.0(9) . . . . ?
C9 N3 C16 C18 -179.0(9) . . . . ?
U2 N3 C16 C18 4.1(15) . . . . ?
C7 C15 C17 C61 0.9(15) . . . . ?
C7 C15 C17 C42 179.0(9) . . . . ?
N3 C16 C18 C27 -169.6(10) . . . . ?
N3 C16 C18 C19 9.1(16) . . . . ?
U2 O13 C19 C26 145.6(8) . . . . ?
U2 O13 C19 C18 -36.4(15) . . . . ?
C27 C18 C19 O13 -178.9(9) . . . . ?
C16 C18 C19 O13 2.5(14) . . . . ?
C27 C18 C19 C26 -0.8(14) . . . . ?
C16 C18 C19 C26 -179.5(9) . . . . ?
C13 N4 C22 C2 143.1(9) . . . . ?
U3 N4 C22 C2 -36.5(9) . . . . ?
O15 C2 C22 N4 44.5(11) . . . . ?
C9 C2 C22 N4 167.0(8) . . . . ?
O6 C1 C24 C30 178.5(9) . . . . ?
C35 C1 C24 C30 -1.1(14) . . . . ?
O6 C1 C24 C3 -3.2(14) . . . . ?
C35 C1 C24 C3 177.2(9) . . . . ?
N1 C3 C24 C30 161.9(10) . . . . ?
N1 C3 C24 C1 -16.5(16) . . . . ?
C32 C21 C25 C31 -4.1(16) . . . . ?
C32 C21 C25 C55 178.3(10) . . . . ?
O13 C19 C26 C34 179.0(9) . . . . ?
C18 C19 C26 C34 1.0(14) . . . . ?
O13 C19 C26 C37 -5.3(15) . . . . ?
C18 C19 C26 C37 176.7(9) . . . . ?
C34 C14 C27 C18 -4.3(15) . . . . ?
C66 C14 C27 C18 -178.4(10) . . . . ?
C19 C18 C27 C14 2.7(15) . . . . ?
C16 C18 C27 C14 -178.6(9) . . . . ?
C4 N2 C28 C32 179.2(9) . . . . ?
U4 N2 C28 C32 -3.9(14) . . . . ?
C35 C23 C29 C30 0.7(17) . . . . ?
C35 C23 C29 C40 -179.2(11) . . . . ?
C23 C29 C30 C24 -0.9(15) . . . . ?
C40 C29 C30 C24 178.9(10) . . . . ?
C1 C24 C30 C29 1.2(15) . . . . ?
C3 C24 C30 C29 -177.2(9) . . . . ?
C21 C25 C31 C33 2.4(17) . . . . ?
C55 C25 C31 C33 -179.9(11) . . . . ?
C25 C21 C32 C10 1.9(15) . . . . ?
C25 C21 C32 C28 179.1(9) . . . . ?
O7 C10 C32 C21 176.9(9) . . . . ?
C33 C10 C32 C21 2.1(15) . . . . ?
O7 C10 C32 C28 -0.1(15) . . . . ?
C33 C10 C32 C28 -174.9(9) . . . . ?
N2 C28 C32 C21 170.2(9) . . . . ?
N2 C28 C32 C10 -12.6(15) . . . . ?
C25 C31 C33 C10 1.5(17) . . . . ?
C25 C31 C33 C46 179.2(11) . . . . ?
O7 C10 C33 C31 -178.4(10) . . . . ?
C32 C10 C33 C31 -3.7(15) . . . . ?
O7 C10 C33 C46 3.8(15) . . . . ?
C32 C10 C33 C46 178.6(9) . . . . ?
C19 C26 C34 C14 -3.1(16) . . . . ?
C37 C26 C34 C14 -178.8(10) . . . . ?
C27 C14 C34 C26 4.6(16) . . . . ?
C66 C14 C34 C26 178.9(10) . . . . ?
C29 C23 C35 C1 -0.6(17) . . . . ?
C29 C23 C35 C43 177.0(11) . . . . ?
O6 C1 C35 C23 -178.8(9) . . . . ?
C24 C1 C35 C23 0.8(15) . . . . ?
O6 C1 C35 C43 3.6(16) . . . . ?
C24 C1 C35 C43 -176.8(10) . . . . ?
C34 C26 C37 C47 -7.2(15) . . . . ?
C19 C26 C37 C47 177.2(10) . . . . ?
C34 C26 C37 C59 111.9(11) . . . . ?
C19 C26 C37 C59 -63.7(12) . . . . ?
C34 C26 C37 C36 -130.0(10) . . . . ?
C19 C26 C37 C36 54.3(13) . . . . ?
C30 C29 C40 C45 120.5(12) . . . . ?
C23 C29 C40 C45 -59.6(14) . . . . ?
C30 C29 C40 C39 -0.1(16) . . . . ?
C23 C29 C40 C39 179.8(10) . . . . ?
C30 C29 C40 C52 -118.3(12) . . . . ?
C23 C29 C40 C52 61.5(13) . . . . ?
C15 C17 C42 C58 -177.2(12) . . . . ?
C61 C17 C42 C58 0.8(17) . . . . ?
C15 C17 C42 C63 58.4(16) . . . . ?
C61 C17 C42 C63 -123.7(13) . . . . ?
C15 C17 C42 C60 -57.4(15) . . . . ?
C61 C17 C42 C60 120.5(12) . . . . ?
C23 C35 C43 C44 129.9(11) . . . . ?
C1 C35 C43 C44 -52.6(14) . . . . ?
C23 C35 C43 C56 -106.7(12) . . . . ?
C1 C35 C43 C56 70.8(13) . . . . ?
C23 C35 C43 C49 9.6(17) . . . . ?
C1 C35 C43 C49 -172.9(11) . . . . ?
C31 C33 C46 C51 -114.0(12) . . . . ?
C10 C33 C46 C51 63.7(13) . . . . ?
C31 C33 C46 C53 5.0(16) . . . . ?
C10 C33 C46 C53 -177.3(10) . . . . ?
C31 C33 C46 C57 124.0(11) . . . . ?
C10 C33 C46 C57 -58.4(13) . . . . ?
C21 C25 C55 C64 -32(2) . . . . ?
C31 C25 C55 C64 150.4(18) . . . . ?
C21 C25 C55 C65 93(2) . . . . ?
C31 C25 C55 C65 -84(2) . . . . ?
C21 C25 C55 C62 -150(2) . . . . ?
C31 C25 C55 C62 32(3) . . . . ?
C11 C8 C61 C17 1.6(15) . . . . ?
C12 C8 C61 C17 178.0(9) . . . . ?
C15 C17 C61 C8 -2.0(15) . . . . ?
C42 C17 C61 C8 179.9(10) . . . . ?
C27 C14 C66 C54 104.3(12) . . . . ?
C34 C14 C66 C54 -69.4(14) . . . . ?
C27 C14 C66 C41 -16.9(16) . . . . ?
C34 C14 C66 C41 169.3(10) . . . . ?
C27 C14 C66 C48 -136.1(12) . . . . ?
C34 C14 C66 C48 50.2(14) . . . . ?
O1 U1 O1D1 C1D1 -134.1(9) . . . . ?
O2 U1 O1D1 C1D1 46.9(9) . . . . ?
O6 U1 O1D1 C1D1 140.3(9) . . . . ?
O8 U1 O1D1 C1D1 -48.5(8) . . . . ?
O5 U1 O1D1 C1D1 -33.1(10) . . . . ?
N1 U1 O1D1 C1D1 134.4(8) . . . . ?
U4 U1 O1D1 C1D1 -51.8(9) . . . . ?
U1 O1D1 C1D1 N1D1 -159.0(7) . . . . ?
C2D1 N1D1 C1D1 O1D1 -0.8(16) . . . . ?
C3D1 N1D1 C1D1 O1D1 -178.3(9) . . . . ?
O4 U4 O1D2 C1D2 174.2(8) . . . . ?
O3 U4 O1D2 C1D2 -5.0(8) . . . . ?
O7 U4 O1D2 C1D2 83.6(8) . . . . ?
O8 U4 O1D2 C1D2 -99.8(8) . . . . ?
O5 U4 O1D2 C1D2 -79.7(9) . . . . ?
N2 U4 O1D2 C1D2 89.5(9) . . . . ?
U1 U4 O1D2 C1D2 -83.7(8) . . . . ?
U4 O1D2 C1D2 N1D2 -176.7(9) . . . . ?
C2D2 N1D2 C1D2 O1D2 -1.2(19) . . . . ?
C3D2 N1D2 C1D2 O1D2 179.3(11) . . . . ?
O10 U3 O1D3 C1D3 -94.2(9) . . . . ?
O9 U3 O1D3 C1D3 86.5(9) . . . . ?
O14 U3 O1D3 C1D3 178.0(9) . . . . ?
O16 U3 O1D3 C1D3 -6.7(8) . . . . ?
O15 U3 O1D3 C1D3 -1.4(10) . . . . ?
N4 U3 O1D3 C1D3 -178.8(7) . . . . ?
U2 U3 O1D3 C1D3 -4.0(9) . . . . ?
U3 O1D3 C1D3 N1D3 158.1(7) . . . . ?
C3D3 N1D3 C1D3 O1D3 -176.0(9) . . . . ?
C2D3 N1D3 C1D3 O1D3 -2.3(17) . . . . ?
O12 U2 O1D4 C1D4 74.2(9) . . . . ?
O11 U2 O1D4 C1D4 -105.7(9) . . . . ?
O13 U2 O1D4 C1D4 163.2(9) . . . . ?
O15 U2 O1D4 C1D4 -20.9(11) . . . . ?
O16 U2 O1D4 C1D4 -14.2(8) . . . . ?
N3 U2 O1D4 C1D4 168.1(8) . . . . ?
U3 U2 O1D4 C1D4 -17.3(9) . . . . ?
U2 O1D4 C1D4 N1D4 -160.6(7) . . . . ?
C2D4 N1D4 C1D4 O1D4 179.6(9) . . . . ?
C3D4 N1D4 C1D4 O1D4 -0.3(16) . . . . ?
C2D5 N1D5 C1D5 O1D5 173.4(16) . . . . ?
C3D5 N1D5 C1D5 O1D5 0(2) . . . . ?
C2D6 N1D6 C1D6 O1D6 -174.8(14) . . . . ?
C3D6 N1D6 C1D6 O1D6 -2(2) . . . . ?
C3D7 N1D7 C1D7 O1D7 -174.9(11) . . . . ?
C2D7 N1D7 C1D7 O1D7 -0.4(16) . . . . ?
