#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/55/7105503.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_7105503
loop_
_publ_author_name
'Lam, Oanh P.'
'Bart, Suzanne C.'
'Kameo, Hajime'
'Heinemann, Frank W.'
'Meyer, Karsten'
_publ_section_title
;
 Insights into the mechanism of carbonate formation through reductive
 cleavage of carbon dioxide with low-valent uranium centers
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              3137
_journal_page_last               3139
_journal_paper_doi               10.1039/b927142b
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C58 H76 N O5 U, C4 H10 O2'
_chemical_formula_sum            'C62 H86 N O7 U'
_chemical_formula_weight         1195.35
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.067(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.672(2)
_cell_length_b                   11.219(2)
_cell_length_c                   38.622(3)
_cell_measurement_reflns_used    191
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      6.00
_cell_volume                     5477.0(14)
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
;
φ- and ω-rotations with 0.60 ° and 33 sec per frame
;
_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  0.0860
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            57996
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    3.017
_exptl_absorpt_correction_T_max  0.790
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2452
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.189
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     834
_refine_ls_number_reflns         11997
_refine_ls_number_restraints     394
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0325P)²+11.0330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                8556
_reflns_number_total             11997
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b927142b.txt
_cod_data_source_block           opl0911
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7105503
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.428549(13) 0.128036(15) 0.634891(4) 0.01965(6) Uani 1 1 d . . .
O1 O 0.3441(3) 0.0157(3) 0.59481(10) 0.0236(9) Uani 0.839(3) 1 d PU A 1
O2 O 0.4022(3) 0.0816(3) 0.69042(10) 0.0269(9) Uani 0.839(3) 1 d PU A 1
O3 O 0.5963(3) 0.1437(3) 0.62415(12) 0.0249(9) Uani 0.839(3) 1 d PU A 1
O1A O 0.4061(16) 0.0450(17) 0.5798(5) 0.022(3) Uani 0.161(3) 1 d PU A 2
O2A O 0.3284(16) 0.0446(17) 0.6693(5) 0.023(3) Uani 0.161(3) 1 d PU A 2
O3A O 0.5923(15) 0.1535(17) 0.6476(6) 0.023(3) Uani 0.161(3) 1 d PU A 2
N1 N 0.5062(3) -0.0870(3) 0.64454(9) 0.0188(8) Uani 1 1 d . A .
C1 C 0.4225(5) -0.1770(5) 0.63403(15) 0.0208(12) Uani 0.839(3) 1 d PU A 1
H1A H 0.4458 -0.2562 0.6429 0.025 Uiso 0.839(3) 1 calc PR A 1
H1B H 0.3568 -0.1559 0.6450 0.025 Uiso 0.839(3) 1 calc PR A 1
C2 C 0.3990(4) -0.1849(5) 0.59571(14) 0.0195(10) Uani 0.839(3) 1 d PU A 1
C3 C 0.3577(4) -0.0856(5) 0.57719(15) 0.0208(11) Uani 0.839(3) 1 d PU A 1
C4 C 0.3342(6) -0.0945(7) 0.54060(19) 0.0228(13) Uani 0.839(3) 1 d PU A 1
C5 C 0.3521(5) -0.2047(7) 0.52537(19) 0.0225(13) Uani 0.839(3) 1 d PU A 1
H5A H 0.3362 -0.2121 0.5010 0.027 Uiso 0.839(3) 1 calc PR A 1
C6 C 0.3914(6) -0.3043(6) 0.54334(17) 0.0235(13) Uani 0.839(3) 1 d PU A 1
C7 C 0.4162(4) -0.2914(5) 0.57828(15) 0.0215(11) Uani 0.839(3) 1 d PU A 1
H7A H 0.4459 -0.3571 0.5910 0.026 Uiso 0.839(3) 1 calc PR A 1
C1A C 0.553(2) -0.122(3) 0.6079(7) 0.021(3) Uani 0.161(3) 1 d PU A 2
H1AA H 0.5947 -0.0546 0.5999 0.025 Uiso 0.161(3) 1 calc PR A 2
H1AB H 0.6011 -0.1911 0.6117 0.025 Uiso 0.161(3) 1 calc PR A 2
C2A C 0.4676(16) -0.1547(17) 0.5790(5) 0.021(2) Uani 0.161(3) 1 d PGU A 2
C3A C 0.404(2) -0.0640(16) 0.5644(6) 0.020(3) Uani 0.161(3) 1 d PGU A 2
C4A C 0.333(2) -0.088(2) 0.5361(7) 0.021(3) Uani 0.161(3) 1 d PGU A 2
C5A C 0.326(2) -0.202(3) 0.5223(7) 0.021(3) Uani 0.161(3) 1 d PGU A 2
H5AA H 0.2776 -0.2184 0.5030 0.026 Uiso 0.161(3) 1 calc PR A 2
C6A C 0.390(2) -0.293(2) 0.5368(7) 0.021(2) Uani 0.161(3) 1 d PGU A 2
C7A C 0.4603(19) -0.2691(15) 0.5652(6) 0.021(2) Uani 0.161(3) 1 d PGU A 2
H7AA H 0.5037 -0.3310 0.5751 0.026 Uiso 0.161(3) 1 calc PR A 2
C8 C 0.5388(4) -0.1073(5) 0.68246(13) 0.0215(12) Uani 0.839(3) 1 d PU A 1
H8A H 0.5808 -0.1816 0.6847 0.026 Uiso 0.839(3) 1 calc PR A 1
H8B H 0.5853 -0.0408 0.6908 0.026 Uiso 0.839(3) 1 calc PR A 1
C9 C 0.4490(4) -0.1165(5) 0.70545(13) 0.0232(10) Uani 0.839(3) 1 d PU A 1
C10 C 0.3812(5) -0.0183(5) 0.70798(14) 0.0231(10) Uani 0.839(3) 1 d PU A 1
C11 C 0.2939(5) -0.0278(6) 0.72901(16) 0.0225(12) Uani 0.839(3) 1 d PU A 1
C12 C 0.2791(7) -0.1377(8) 0.74496(19) 0.0282(13) Uani 0.839(3) 1 d PDU A 1
H12A H 0.2191 -0.1464 0.7582 0.034 Uiso 0.839(3) 1 calc PR A 1
C13 C 0.3457(6) -0.2349(7) 0.74288(17) 0.0289(14) Uani 0.839(3) 1 d PDU A 1
C14 C 0.4299(5) -0.2227(5) 0.72242(14) 0.0253(11) Uani 0.839(3) 1 d PDU A 1
H14A H 0.4759 -0.2885 0.7199 0.030 Uiso 0.839(3) 1 calc PR A 1
C8A C 0.425(3) -0.174(3) 0.6502(9) 0.023(3) Uani 0.161(3) 1 d PU A 2
H8AA H 0.4552 -0.2549 0.6499 0.028 Uiso 0.161(3) 1 calc PR A 2
H8AB H 0.3678 -0.1679 0.6315 0.028 Uiso 0.161(3) 1 calc PR A 2
C9A C 0.3800(17) -0.1487(16) 0.6859(4) 0.0233(17) Uani 0.161(3) 1 d PGU A 2
C10A C 0.3248(18) -0.0453(16) 0.6928(6) 0.0230(17) Uani 0.161(3) 1 d PGU A 2
C11A C 0.271(2) -0.037(2) 0.7228(7) 0.023(3) Uani 0.161(3) 1 d PGU A 2
C12A C 0.272(3) -0.132(3) 0.7459(6) 0.025(3) Uani 0.161(3) 1 d PGDU A 2
H12B H 0.2349 -0.1265 0.7664 0.029 Uiso 0.161(3) 1 calc PR A 2
C13A C 0.327(3) -0.236(2) 0.7390(5) 0.025(2) Uani 0.161(3) 1 d PGDU A 2
C14A C 0.3812(19) -0.2438(16) 0.7090(5) 0.025(2) Uani 0.161(3) 1 d PGDU A 2
H14B H 0.4189 -0.3144 0.7043 0.030 Uiso 0.161(3) 1 calc PR A 2
C15 C 0.5974(4) -0.1071(5) 0.62388(15) 0.0211(12) Uani 0.839(3) 1 d PU A 1
H15A H 0.5736 -0.0939 0.5992 0.025 Uiso 0.839(3) 1 calc PR A 1
H15B H 0.6173 -0.1921 0.6263 0.025 Uiso 0.839(3) 1 calc PR A 1
C16 C 0.6954(4) -0.0344(5) 0.63166(14) 0.0200(10) Uani 0.839(3) 1 d PU A 1
C17 C 0.6915(4) 0.0901(5) 0.62759(15) 0.0202(10) Uani 0.839(3) 1 d PU A 1
C18 C 0.7877(6) 0.1550(6) 0.62630(18) 0.0216(12) Uani 0.839(3) 1 d PU A 1
C19 C 0.8802(6) 0.0900(8) 0.6313(3) 0.0239(12) Uani 0.839(3) 1 d PU A 1
H19A H 0.9451 0.1320 0.6308 0.029 Uiso 0.839(3) 1 calc PR A 1
C20 C 0.8852(5) -0.0308(7) 0.6368(2) 0.0228(12) Uani 0.839(3) 1 d PU A 1
C21 C 0.7921(4) -0.0922(5) 0.63675(15) 0.0215(11) Uani 0.839(3) 1 d PU A 1
H21A H 0.7936 -0.1760 0.6402 0.026 Uiso 0.839(3) 1 calc PR A 1
C15A C 0.593(2) -0.079(3) 0.6690(8) 0.020(3) Uani 0.161(3) 1 d PU A 2
H15C H 0.6122 -0.1608 0.6769 0.024 Uiso 0.161(3) 1 calc PR A 2
H15D H 0.5708 -0.0346 0.6894 0.024 Uiso 0.161(3) 1 calc PR A 2
C16A C 0.6911(14) -0.0193(17) 0.6563(6) 0.0202(16) Uani 0.161(3) 1 d PGU A 2
C17A C 0.6892(18) 0.0993(17) 0.6458(6) 0.0204(15) Uani 0.161(3) 1 d PGU A 2
C18A C 0.778(2) 0.150(2) 0.6329(9) 0.020(3) Uani 0.161(3) 1 d PGU A 2
C19A C 0.869(2) 0.083(3) 0.6304(12) 0.021(3) Uani 0.161(3) 1 d PGU A 2
H19B H 0.9302 0.1174 0.6215 0.025 Uiso 0.161(3) 1 calc PR A 2
C20A C 0.8712(17) -0.036(3) 0.6408(11) 0.021(2) Uani 0.161(3) 1 d PGU A 2
C21A C 0.7821(18) -0.0870(18) 0.6537(7) 0.021(2) Uani 0.161(3) 1 d PGU A 2
H21B H 0.7834 -0.1681 0.6609 0.025 Uiso 0.161(3) 1 calc PR A 2
C22 C 0.2912(4) 0.0126(4) 0.51837(12) 0.0296(12) Uani 1 1 d . . .
C23 C 0.2348(7) 0.0921(7) 0.45843(17) 0.068(2) Uani 1 1 d . . .
H23A H 0.2225 0.0695 0.4334 0.082 Uiso 1 1 calc R A .
C24 C 0.3369(6) 0.2213(6) 0.49934(17) 0.065(2) Uani 1 1 d . . .
H24A H 0.3920 0.2852 0.5014 0.078 Uiso 1 1 calc R A .
C25 C 0.1513(5) 0.1725(6) 0.51147(15) 0.0480(16) Uani 1 1 d . . .
H25A H 0.0844 0.2039 0.5203 0.058 Uiso 1 1 calc R A .
C26 C 0.2696(6) -0.0208(6) 0.48025(14) 0.0552(19) Uani 1 1 d . A .
H26A H 0.2130 -0.0817 0.4779 0.066 Uiso 1 1 calc R . .
H26B H 0.3343 -0.0552 0.4713 0.066 Uiso 1 1 calc R . .
C27 C 0.3180(8) 0.1867(7) 0.46218(18) 0.079(3) Uani 1 1 d . A .
H27A H 0.3845 0.1566 0.4534 0.095 Uiso 1 1 calc R . .
H27B H 0.2949 0.2573 0.4483 0.095 Uiso 1 1 calc R . .
C28 C 0.2352(5) 0.2683(5) 0.51284(16) 0.0510(18) Uani 1 1 d . A .
H28A H 0.2492 0.2959 0.5371 0.061 Uiso 1 1 calc R . .
H28B H 0.2096 0.3373 0.4986 0.061 Uiso 1 1 calc R . .
C29 C 0.1913(4) 0.0636(5) 0.53286(14) 0.0365(13) Uani 1 1 d . A .
H29A H 0.2071 0.0874 0.5574 0.044 Uiso 1 1 calc R . .
H29B H 0.1356 0.0016 0.5322 0.044 Uiso 1 1 calc R . .
C30 C 0.1318(7) 0.1321(8) 0.47206(19) 0.086(3) Uani 1 1 d . A .
H30A H 0.0801 0.0659 0.4703 0.104 Uiso 1 1 calc R . .
H30B H 0.1022 0.1994 0.4579 0.104 Uiso 1 1 calc R . .
C31 C 0.3764(5) 0.1126(5) 0.52045(17) 0.0480(16) Uani 1 1 d . A .
H31A H 0.3924 0.1360 0.5450 0.058 Uiso 1 1 calc R . .
H31B H 0.4424 0.0823 0.5113 0.058 Uiso 1 1 calc R . .
C32 C 0.4027(5) -0.4211(5) 0.52451(14) 0.0415(15) Uani 1 1 d . . .
H32A H 0.4064 -0.4866 0.5413 0.062 Uiso 0.839(3) 1 calc PR A 1
H32B H 0.4675 -0.4197 0.5121 0.062 Uiso 0.839(3) 1 calc PR A 1
H32C H 0.3415 -0.4327 0.5079 0.062 Uiso 0.839(3) 1 calc PR A 1
H32D H 0.4053 -0.4750 0.5445 0.062 Uiso 0.161(3) 1 calc PR A 2
H32E H 0.4685 -0.4280 0.5128 0.062 Uiso 0.161(3) 1 calc PR A 2
H32F H 0.3427 -0.4426 0.5083 0.062 Uiso 0.161(3) 1 calc PR A 2
C33 C 0.2173(4) 0.0772(5) 0.73286(12) 0.0258(11) Uani 1 1 d . . .
C34 C 0.0539(7) 0.1529(7) 0.7596(2) 0.076(3) Uani 1 1 d . . .
H34A H -0.0049 0.1287 0.7741 0.091 Uiso 1 1 calc R A .
C35 C 0.0949(6) 0.2297(8) 0.70382(17) 0.067(2) Uani 1 1 d . . .
H35A H 0.0642 0.2577 0.6807 0.081 Uiso 1 1 calc R A .
C36 C 0.2051(5) 0.2887(6) 0.7559(2) 0.062(2) Uani 1 1 d . . .
H36A H 0.2456 0.3552 0.7679 0.075 Uiso 1 1 calc R A .
C37 C 0.1297(5) 0.0460(6) 0.75643(18) 0.0574(19) Uani 1 1 d . A .
H37A H 0.1614 0.0240 0.7797 0.069 Uiso 1 1 calc R . .
H37B H 0.0895 -0.0235 0.7468 0.069 Uiso 1 1 calc R . .
C38 C 0.0082(6) 0.1943(7) 0.7251(3) 0.083(3) Uani 1 1 d . A .
H38A H -0.0337 0.1295 0.7134 0.099 Uiso 1 1 calc R . .
H38B H -0.0394 0.2630 0.7281 0.099 Uiso 1 1 calc R . .
C39 C 0.1585(6) 0.3285(6) 0.72089(18) 0.059(2) Uani 1 1 d . A .
H39A H 0.1127 0.3989 0.7236 0.070 Uiso 1 1 calc R . .
H39B H 0.2159 0.3516 0.7062 0.070 Uiso 1 1 calc R . .
C40 C 0.2791(5) 0.1804(5) 0.75046(17) 0.0453(15) Uani 1 1 d . A .
H40A H 0.3366 0.2051 0.7359 0.054 Uiso 1 1 calc R . .
H40B H 0.3117 0.1538 0.7732 0.054 Uiso 1 1 calc R . .
C41 C 0.1154(6) 0.2476(8) 0.77759(16) 0.074(3) Uani 1 1 d . A .
H41A H 0.1454 0.2180 0.8004 0.088 Uiso 1 1 calc R . .
H41B H 0.0685 0.3159 0.7818 0.088 Uiso 1 1 calc R . .
C42 C 0.1653(5) 0.1207(6) 0.69862(15) 0.0576(19) Uani 1 1 d . A .
H42A H 0.1219 0.0558 0.6876 0.069 Uiso 1 1 calc R . .
H42B H 0.2206 0.1420 0.6828 0.069 Uiso 1 1 calc R . .
C43 C 0.3230(10) -0.3499(7) 0.7611(4) 0.044(2) Uani 0.839(3) 1 d PDU A 1
H43A H 0.3844 -0.4029 0.7607 0.067 Uiso 0.839(3) 1 calc PR A 1
H43B H 0.2612 -0.3885 0.7492 0.067 Uiso 0.839(3) 1 calc PR A 1
H43C H 0.3087 -0.3331 0.7852 0.067 Uiso 0.839(3) 1 calc PR A 1
C43A C 0.330(5) -0.347(3) 0.7631(19) 0.045(5) Uani 0.161(3) 1 d PDU A 2
H43D H 0.2590 -0.3626 0.7704 0.068 Uiso 0.161(3) 1 calc PR A 2
H43E H 0.3785 -0.3318 0.7836 0.068 Uiso 0.161(3) 1 calc PR A 2
H43F H 0.3549 -0.4159 0.7505 0.068 Uiso 0.161(3) 1 calc PR A 2
C44 C 0.7862(4) 0.2880(4) 0.61925(12) 0.0213(10) Uani 1 1 d . . .
C45 C 0.8974(4) 0.4688(5) 0.60595(14) 0.0340(13) Uani 1 1 d . . .
H45A H 0.9712 0.4960 0.6028 0.041 Uiso 1 1 calc R A .
C46 C 0.7425(4) 0.4928(4) 0.64135(15) 0.0353(13) Uani 1 1 d . . .
H46A H 0.7141 0.5370 0.6612 0.042 Uiso 1 1 calc R A .
C47 C 0.7158(5) 0.4496(5) 0.57796(15) 0.0422(15) Uani 1 1 d . . .
H47A H 0.6698 0.4656 0.5563 0.051 Uiso 1 1 calc R A .
C48 C 0.8972(4) 0.3345(4) 0.61397(14) 0.0283(12) Uani 1 1 d . A .
H48A H 0.9265 0.2906 0.5946 0.034 Uiso 1 1 calc R . .
H48B H 0.9437 0.3191 0.6352 0.034 Uiso 1 1 calc R . .
C49 C 0.8538(4) 0.5357(5) 0.63625(15) 0.0371(14) Uani 1 1 d . A .
H49A H 0.8998 0.5215 0.6577 0.044 Uiso 1 1 calc R . .
H49B H 0.8530 0.6223 0.6314 0.044 Uiso 1 1 calc R . .
C50 C 0.6716(4) 0.5152(5) 0.60864(16) 0.0414(15) Uani 1 1 d . A .
H50A H 0.6680 0.6018 0.6037 0.050 Uiso 1 1 calc R . .
H50B H 0.5992 0.4865 0.6120 0.050 Uiso 1 1 calc R . .
C51 C 0.7178(5) 0.3149(5) 0.58553(14) 0.0379(14) Uani 1 1 d . A .
H51A H 0.7468 0.2720 0.5659 0.046 Uiso 1 1 calc R . .
H51B H 0.6447 0.2862 0.5878 0.046 Uiso 1 1 calc R . .
C52 C 0.8278(5) 0.4927(5) 0.57321(15) 0.0476(16) Uani 1 1 d . A .
H52A H 0.8564 0.4507 0.5534 0.057 Uiso 1 1 calc R . .
H52B H 0.8269 0.5792 0.5681 0.057 Uiso 1 1 calc R . .
C53 C 0.7435(4) 0.3586(4) 0.64929(13) 0.0296(12) Uani 1 1 d . A .
H53A H 0.7884 0.3433 0.6709 0.036 Uiso 1 1 calc R . .
H53B H 0.6708 0.3317 0.6530 0.036 Uiso 1 1 calc R . .
C54 C 0.9873(4) -0.0985(5) 0.63995(18) 0.0466(16) Uani 1 1 d . . .
H54A H 0.9790 -0.1699 0.6541 0.070 Uiso 0.839(3) 1 calc PR A 1
H54B H 1.0431 -0.0479 0.6510 0.070 Uiso 0.839(3) 1 calc PR A 1
H54C H 1.0067 -0.1219 0.6168 0.070 Uiso 0.839(3) 1 calc PR A 1
H54D H 0.9887 -0.1723 0.6536 0.070 Uiso 0.161(3) 1 calc PR A 2
H54E H 1.0417 -0.0438 0.6499 0.070 Uiso 0.161(3) 1 calc PR A 2
H54F H 1.0013 -0.1169 0.6159 0.070 Uiso 0.161(3) 1 calc PR A 2
O4 O 0.4376(3) 0.3496(3) 0.65911(9) 0.0321(9) Uani 1 1 d . A .
O5 O 0.2928(3) 0.2835(3) 0.60744(9) 0.0350(9) Uani 1 1 d . A .
C55 C 0.4800(5) 0.3836(6) 0.69278(14) 0.0451(15) Uani 1 1 d . . .
H55A H 0.5248 0.4542 0.6910 0.068 Uiso 1 1 calc R A .
H55B H 0.5224 0.3180 0.7032 0.068 Uiso 1 1 calc R . .
H55C H 0.4220 0.4020 0.7074 0.068 Uiso 1 1 calc R . .
C56 C 0.3712(5) 0.4403(5) 0.64277(15) 0.0388(14) Uani 1 1 d . . .
H56A H 0.4100 0.5168 0.6423 0.047 Uiso 1 1 calc R A .
H56B H 0.3074 0.4522 0.6558 0.047 Uiso 1 1 calc R . .
C57 C 0.3404(5) 0.3992(5) 0.60657(15) 0.0399(14) Uani 1 1 d . A .
H57A H 0.2897 0.4564 0.5951 0.048 Uiso 1 1 calc R . .
H57B H 0.4038 0.3959 0.5930 0.048 Uiso 1 1 calc R . .
C58 C 0.1807(4) 0.2841(6) 0.60997(15) 0.0452(16) Uani 1 1 d . . .
H58A H 0.1464 0.3241 0.5896 0.068 Uiso 1 1 calc R A .
H58B H 0.1640 0.3267 0.6311 0.068 Uiso 1 1 calc R . .
H58C H 0.1550 0.2019 0.6110 0.068 Uiso 1 1 calc R . .
O6 O 0.1238(3) 0.6211(4) 0.64121(11) 0.0532(11) Uani 1 1 d . . .
O7 O 0.1398(3) 0.5710(3) 0.56731(10) 0.0414(10) Uani 1 1 d . . .
C59 C 0.1604(6) 0.6429(6) 0.67525(17) 0.0613(19) Uani 1 1 d . . .
H59A H 0.1256 0.5885 0.6907 0.092 Uiso 1 1 calc R . .
H59B H 0.1444 0.7254 0.6813 0.092 Uiso 1 1 calc R . .
H59C H 0.2371 0.6302 0.6778 0.092 Uiso 1 1 calc R . .
C60 C 0.1784(4) 0.6908(6) 0.61772(15) 0.0434(15) Uani 1 1 d . . .
H60A H 0.2520 0.6614 0.6173 0.052 Uiso 1 1 calc R . .
H60B H 0.1812 0.7746 0.6258 0.052 Uiso 1 1 calc R . .
C61 C 0.1248(4) 0.6855(5) 0.58138(14) 0.0365(13) Uani 1 1 d . . .
H61A H 0.0482 0.7018 0.5822 0.044 Uiso 1 1 calc R . .
H61B H 0.1553 0.7467 0.5666 0.044 Uiso 1 1 calc R . .
C62 C 0.0942(5) 0.5637(7) 0.53300(16) 0.0606(19) Uani 1 1 d . . .
H62A H 0.1067 0.4842 0.5236 0.091 Uiso 1 1 calc R . .
H62B H 0.1263 0.6239 0.5186 0.091 Uiso 1 1 calc R . .
H62C H 0.0179 0.5781 0.5329 0.091 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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3A U1 O2A 122.3(8) . . ?
O3A U1 O3 24.5(6) . . ?
O2A U1 O3 141.5(5) . . ?
O3A U1 O1 131.1(6) . . ?
O2A U1 O1 84.6(6) . . ?
O3 U1 O1 109.82(15) . . ?
O3A U1 O2 91.1(7) . . ?
O2A U1 O2 33.5(5) . . ?
O3 U1 O2 114.08(15) . . ?
O1 U1 O2 115.89(15) . . ?
O3A U1 O1A 108.7(8) . . ?
O2A U1 O1A 111.0(8) . . ?
O3 U1 O1A 85.2(5) . . ?
O1 U1 O1A 26.9(5) . . ?
O2 U1 O1A 139.7(5) . . ?
O3A U1 O5 127.5(5) . . ?
O2A U1 O5 98.2(5) . . ?
O3 U1 O5 119.06(13) . . ?
O1 U1 O5 79.92(13) . . ?
O2 U1 O5 113.65(13) . . ?
O1A U1 O5 82.1(5) . . ?
O3A U1 N1 74.9(5) . . ?
O2A U1 N1 74.9(5) . . ?
O3 U1 N1 75.08(12) . . ?
O1 U1 N1 74.54(12) . . ?
O2 U1 N1 74.43(13) . . ?
O1A U1 N1 77.4(5) . . ?
O5 U1 N1 154.01(11) . . ?
O3A U1 O4 77.0(5) . . ?
O2A U1 O4 101.9(5) . . ?
O3 U1 O4 88.47(13) . . ?
O1 U1 O4 141.85(12) . . ?
O2 U1 O4 83.52(13) . . ?
O1A U1 O4 134.2(5) . . ?
O5 U1 O4 61.98(11) . . ?
N1 U1 O4 143.58(11) . . ?
C3 O1 U1 139.8(3) . . ?
C10 O2 U1 136.0(3) . . ?
C17 O3 U1 144.7(3) . . ?
C3A O1A U1 139.3(16) . . ?
C10A O2A U1 142.7(16) . . ?
C17A O3A U1 142.3(17) . . ?
C15A N1 C8A 118.3(19) . . ?
C15A N1 C15 76.5(13) . . ?
C8A N1 C15 125.2(15) . . ?
C15A N1 C1 136.9(13) . . ?
C15 N1 C1 108.5(4) . . ?
C8A N1 C8 84.3(14) . . ?
C15 N1 C8 109.4(4) . . ?
C1 N1 C8 107.5(4) . . ?
C15A N1 C1A 106.8(16) . . ?
C8A N1 C1A 105.9(18) . . ?
C1 N1 C1A 83.8(12) . . ?
C8 N1 C1A 136.0(11) . . ?
C15A N1 U1 107.9(12) . . ?
C8A N1 U1 112.1(15) . . ?
C15 N1 U1 111.5(3) . . ?
C1 N1 U1 109.3(3) . . ?
C8 N1 U1 110.5(3) . . ?
C1A N1 U1 104.9(12) . . ?
C2 C1 N1 113.4(5) . . ?
C2 C1 H1A 108.9 . . ?
N1 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
N1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C7 C2 C3 119.9(5) . . ?
C7 C2 C1 120.2(5) . . ?
C3 C2 C1 119.9(5) . . ?
O1 C3 C2 118.0(5) . . ?
O1 C3 C4 122.4(5) . . ?
C2 C3 C4 119.5(5) . . ?
C5 C4 C3 116.8(5) . . ?
C5 C4 C22 120.9(5) . . ?
C3 C4 C22 122.3(6) . . ?
C6 C5 C4 124.4(5) . . ?
C6 C5 H5A 117.8 . . ?
C4 C5 H5A 117.8 . . ?
C7 C6 C5 117.1(5) . . ?
C7 C6 C32 122.9(6) . . ?
C5 C6 C32 120.0(5) . . ?
C6 C7 C2 122.2(5) . . ?
C6 C7 H7A 118.9 . . ?
C2 C7 H7A 118.9 . . ?
C2A C1A N1 114.4(19) . . ?
C2A C1A H1AA 108.7 . . ?
N1 C1A H1AA 108.7 . . ?
C2A C1A H1AB 108.7 . . ?
N1 C1A H1AB 108.7 . . ?
H1AA C1A H1AB 107.6 . . ?
C3A C2A C7A 120.0 . . ?
C3A C2A C1A 118.4(18) . . ?
C7A C2A C1A 121.3(17) . . ?
O1A C3A C2A 119.3(17) . . ?
O1A C3A C4A 120.5(17) . . ?
C2A C3A C4A 120.0 . . ?
C3A C4A C5A 120.0 . . ?
C3A C4A C22 115.6(18) . . ?
C5A C4A C22 122.7(18) . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5AA 120.0 . . ?
C4A C5A H5AA 120.0 . . ?
C5A C6A C7A 120.0 . . ?
C5A C6A C32 129.5(16) . . ?
C7A C6A C32 110.3(16) . . ?
C6A C7A C2A 120.0 . . ?
C6A C7A H7AA 120.0 . . ?
C2A C7A H7AA 120.0 . . ?
C9 C8 N1 114.8(4) . . ?
C9 C8 H8A 108.6 . . ?
N1 C8 H8A 108.6 . . ?
C9 C8 H8B 108.6 . . ?
N1 C8 H8B 108.6 . . ?
H8A C8 H8B 107.6 . . ?
C14 C9 C10 120.8(5) . . ?
C14 C9 C8 120.3(5) . . ?
C10 C9 C8 118.8(5) . . ?
O2 C10 C9 118.3(5) . . ?
O2 C10 C11 122.7(5) . . ?
C9 C10 C11 119.0(5) . . ?
C12 C11 C10 116.9(5) . . ?
C12 C11 C33 121.8(5) . . ?
C10 C11 C33 121.2(6) . . ?
C13 C12 C11 124.6(6) . . ?
C13 C12 H12A 117.7 . . ?
C11 C12 H12A 117.7 . . ?
C14 C13 C12 117.1(6) . . ?
C14 C13 C43 122.3(7) . . ?
C12 C13 C43 120.6(7) . . ?
C13 C14 C9 121.6(6) . . ?
C13 C14 H14A 119.2 . . ?
C9 C14 H14A 119.2 . . ?
N1 C8A C9A 109(2) . . ?
N1 C8A H8AA 109.9 . . ?
C9A C8A H8AA 109.9 . . ?
N1 C8A H8AB 109.9 . . ?
C9A C8A H8AB 109.9 . . ?
H8AA C8A H8AB 108.3 . . ?
C10A C9A C14A 120.0 . . ?
C10A C9A C8A 122.8(17) . . ?
C14A C9A C8A 116.3(17) . . ?
O2A C10A C11A 123.3(16) . . ?
O2A C10A C9A 116.7(16) . . ?
C11A C10A C9A 120.0 . . ?
C10A C11A C12A 120.0 . . ?
C10A C11A C33 121.7(17) . . ?
C12A C11A C33 118.1(17) . . ?
C13A C12A C11A 120.0 . . ?
C13A C12A H12B 120.0 . . ?
C11A C12A H12B 120.0 . . ?
C12A C13A C14A 120.0 . . ?
C12A C13A C43A 123(3) . . ?
C14A C13A C43A 117(3) . . ?
C13A C14A C9A 120.0 . . ?
C13A C14A H14B 120.0 . . ?
C9A C14A H14B 120.0 . . ?
N1 C15 C16 118.7(4) . . ?
N1 C15 H15A 107.6 . . ?
C16 C15 H15A 107.6 . . ?
N1 C15 H15B 107.6 . . ?
C16 C15 H15B 107.6 . . ?
H15A C15 H15B 107.1 . . ?
C21 C16 C17 120.2(5) . . ?
C21 C16 C15 119.0(5) . . ?
C17 C16 C15 119.7(5) . . ?
O3 C17 C16 118.6(5) . . ?
O3 C17 C18 122.1(5) . . ?
C16 C17 C18 119.3(5) . . ?
C19 C18 C17 116.4(5) . . ?
C19 C18 C44 122.9(6) . . ?
C17 C18 C44 120.7(6) . . ?
C20 C19 C18 124.9(6) . . ?
C20 C19 H19A 117.5 . . ?
C18 C19 H19A 117.5 . . ?
C21 C20 C19 117.8(6) . . ?
C21 C20 C54 119.0(6) . . ?
C19 C20 C54 122.9(6) . . ?
C20 C21 C16 121.2(5) . . ?
C20 C21 H21A 119.4 . . ?
C16 C21 H21A 119.4 . . ?
N1 C15A C16A 115(2) . . ?
N1 C15A H15C 108.4 . . ?
C16A C15A H15C 108.4 . . ?
N1 C15A H15D 108.4 . . ?
C16A C15A H15D 108.4 . . ?
H15C C15A H15D 107.5 . . ?
C17A C16A C21A 120.0 . . ?
C17A C16A C15A 121.1(17) . . ?
C21A C16A C15A 118.8(17) . . ?
O3A C17A C18A 125.9(17) . . ?
O3A C17A C16A 113.9(17) . . ?
C18A C17A C16A 120.0 . . ?
C17A C18A C19A 120.0 . . ?
C17A C18A C44 125.0(18) . . ?
C19A C18A C44 115.0(18) . . ?
C18A C19A C20A 120.0 . . ?
C18A C19A H19B 120.0 . . ?
C20A C19A H19B 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C19A C20A C54 113.7(19) . . ?
C21A C20A C54 126.0(19) . . ?
C20A C21A C16A 120.0 . . ?
C20A C21A H21B 120.0 . . ?
C16A C21A H21B 120.0 . . ?
C4A C22 C26 108.1(13) . . ?
C4A C22 C29 114.6(15) . . ?
C26 C22 C29 110.4(5) . . ?
C26 C22 C4 112.1(5) . . ?
C29 C22 C4 110.7(5) . . ?
C4A C22 C31 108.4(13) . . ?
C26 C22 C31 107.7(5) . . ?
C29 C22 C31 107.5(4) . . ?
C4 C22 C31 108.3(5) . . ?
C27 C23 C30 112.1(7) . . ?
C27 C23 C26 110.6(6) . . ?
C30 C23 C26 105.7(6) . . ?
C27 C23 H23A 109.5 . . ?
C30 C23 H23A 109.5 . . ?
C26 C23 H23A 109.5 . . ?
C27 C24 C28 109.8(7) . . ?
C27 C24 C31 109.3(6) . . ?
C28 C24 C31 110.3(5) . . ?
C27 C24 H24A 109.2 . . ?
C28 C24 H24A 109.2 . . ?
C31 C24 H24A 109.2 . . ?
C28 C25 C29 109.9(5) . . ?
C28 C25 C30 107.3(6) . . ?
C29 C25 C30 108.0(5) . . ?
C28 C25 H25A 110.5 . . ?
C29 C25 H25A 110.5 . . ?
C30 C25 H25A 110.5 . . ?
C22 C26 C23 110.2(5) . . ?
C22 C26 H26A 109.6 . . ?
C23 C26 H26A 109.6 . . ?
C22 C26 H26B 109.6 . . ?
C23 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C24 C27 C23 110.0(6) . . ?
C24 C27 H27A 109.7 . . ?
C23 C27 H27A 109.7 . . ?
C24 C27 H27B 109.7 . . ?
C23 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C25 C28 C24 110.7(5) . . ?
C25 C28 H28A 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C22 C29 C25 110.5(4) . . ?
C22 C29 H29A 109.6 . . ?
C25 C29 H29A 109.6 . . ?
C22 C29 H29B 109.6 . . ?
C25 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C23 C30 C25 109.8(6) . . ?
C23 C30 H30A 109.7 . . ?
C25 C30 H30A 109.7 . . ?
C23 C30 H30B 109.7 . . ?
C25 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C24 C31 C22 110.3(5) . . ?
C24 C31 H31A 109.6 . . ?
C22 C31 H31A 109.6 . . ?
C24 C31 H31B 109.6 . . ?
C22 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C6 C32 H32A 109.5 . . ?
C6A C32 H32A 120.1 . . ?
C6 C32 H32B 109.5 . . ?
C6A C32 H32B 104.6 . . ?
H32A C32 H32B 109.5 . . ?
C6 C32 H32C 109.5 . . ?
C6A C32 H32C 103.3 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C6 C32 H32D 98.9 . . ?
C6A C32 H32D 109.5 . . ?
H32B C32 H32D 114.4 . . ?
H32C C32 H32D 114.6 . . ?
C6 C32 H32E 113.8 . . ?
C6A C32 H32E 109.5 . . ?
H32A C32 H32E 104.1 . . ?
H32C C32 H32E 110.3 . . ?
H32D C32 H32E 109.5 . . ?
C6 C32 H32F 115.2 . . ?
C6A C32 H32F 109.5 . . ?
H32A C32 H32F 103.8 . . ?
H32B C32 H32F 109.3 . . ?
H32D C32 H32F 109.5 . . ?
H32E C32 H32F 109.5 . . ?
C11A C33 C42 103.0(11) . . ?
C11A C33 C37 108.4(12) . . ?
C42 C33 C37 107.7(5) . . ?
C11A C33 C40 122.1(13) . . ?
C42 C33 C40 108.7(5) . . ?
C37 C33 C40 106.2(5) . . ?
C42 C33 C11 113.6(4) . . ?
C37 C33 C11 111.9(5) . . ?
C40 C33 C11 108.5(4) . . ?
C41 C34 C38 110.9(7) . . ?
C41 C34 C37 106.7(7) . . ?
C38 C34 C37 112.0(6) . . ?
C41 C34 H34A 109.0 . . ?
C38 C34 H34A 109.0 . . ?
C37 C34 H34A 109.0 . . ?
C38 C35 C39 110.7(6) . . ?
C38 C35 C42 108.8(7) . . ?
C39 C35 C42 110.4(6) . . ?
C38 C35 H35A 109.0 . . ?
C39 C35 H35A 109.0 . . ?
C42 C35 H35A 109.0 . . ?
C39 C36 C41 108.8(6) . . ?
C39 C36 C40 108.1(6) . . ?
C41 C36 C40 108.4(6) . . ?
C39 C36 H36A 110.5 . . ?
C41 C36 H36A 110.5 . . ?
C40 C36 H36A 110.5 . . ?
C33 C37 C34 110.7(5) . . ?
C33 C37 H37A 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C35 C38 C34 109.0(6) . . ?
C35 C38 H38A 109.9 . . ?
C34 C38 H38A 109.9 . . ?
C35 C38 H38B 109.9 . . ?
C34 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C35 C39 C36 110.0(5) . . ?
C35 C39 H39A 109.7 . . ?
C36 C39 H39A 109.7 . . ?
C35 C39 H39B 109.7 . . ?
C36 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
C33 C40 C36 110.9(5) . . ?
C33 C40 H40A 109.5 . . ?
C36 C40 H40A 109.5 . . ?
C33 C40 H40B 109.5 . . ?
C36 C40 H40B 109.5 . . ?
H40A C40 H40B 108.0 . . ?
C34 C41 C36 110.6(5) . . ?
C34 C41 H41A 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C34 C41 H41B 109.5 . . ?
C36 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C33 C42 C35 111.3(5) . . ?
C33 C42 H42A 109.4 . . ?
C35 C42 H42A 109.4 . . ?
C33 C42 H42B 109.4 . . ?
C35 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C13 C43 H43A 109.5 . . ?
C13 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C13 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C13A C43A H43D 109.5 . . ?
C13A C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C13A C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C18 C44 C48 111.1(4) . . ?
C18 C44 C53 111.9(4) . . ?
C48 C44 C53 107.6(4) . . ?
C18 C44 C51 110.1(5) . . ?
C48 C44 C51 106.8(4) . . ?
C53 C44 C51 109.3(4) . . ?
C48 C44 C18A 116.3(11) . . ?
C53 C44 C18A 102.2(12) . . ?
C51 C44 C18A 114.4(14) . . ?
C52 C45 C49 109.4(5) . . ?
C52 C45 C48 109.5(5) . . ?
C49 C45 C48 108.7(4) . . ?
C52 C45 H45A 109.7 . . ?
C49 C45 H45A 109.7 . . ?
C48 C45 H45A 109.7 . . ?
C49 C46 C50 109.9(5) . . ?
C49 C46 C53 110.0(4) . . ?
C50 C46 C53 108.9(4) . . ?
C49 C46 H46A 109.3 . . ?
C50 C46 H46A 109.3 . . ?
C53 C46 H46A 109.3 . . ?
C52 C47 C50 109.6(5) . . ?
C52 C47 C51 109.4(5) . . ?
C50 C47 C51 109.0(5) . . ?
C52 C47 H47A 109.6 . . ?
C50 C47 H47A 109.6 . . ?
C51 C47 H47A 109.6 . . ?
C44 C48 C45 112.1(4) . . ?
C44 C48 H48A 109.2 . . ?
C45 C48 H48A 109.2 . . ?
C44 C48 H48B 109.2 . . ?
C45 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C46 C49 C45 109.5(4) . . ?
C46 C49 H49A 109.8 . . ?
C45 C49 H49A 109.8 . . ?
C46 C49 H49B 109.8 . . ?
C45 C49 H49B 109.8 . . ?
H49A C49 H49B 108.2 . . ?
C46 C50 C47 109.7(4) . . ?
C46 C50 H50A 109.7 . . ?
C47 C50 H50A 109.7 . . ?
C46 C50 H50B 109.7 . . ?
C47 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
C47 C51 C44 110.7(4) . . ?
C47 C51 H51A 109.5 . . ?
C44 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
C44 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
C45 C52 C47 109.6(5) . . ?
C45 C52 H52A 109.7 . . ?
C47 C52 H52A 109.7 . . ?
C45 C52 H52B 109.7 . . ?
C47 C52 H52B 109.7 . . ?
H52A C52 H52B 108.2 . . ?
C44 C53 C46 110.7(4) . . ?
C44 C53 H53A 109.5 . . ?
C46 C53 H53A 109.5 . . ?
C44 C53 H53B 109.5 . . ?
C46 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?
C20 C54 H54A 109.5 . . ?
C20A C54 H54A 102.0 . . ?
C20 C54 H54B 109.5 . . ?
C20A C54 H54B 111.5 . . ?
H54A C54 H54B 109.5 . . ?
C20 C54 H54C 109.5 . . ?
C20A C54 H54C 114.7 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C20 C54 H54D 117.0 . . ?
C20A C54 H54D 109.5 . . ?
H54B C54 H54D 105.7 . . ?
H54C C54 H54D 105.5 . . ?
C20 C54 H54E 107.1 . . ?
C20A C54 H54E 109.5 . . ?
H54A C54 H54E 113.2 . . ?
H54C C54 H54E 108.1 . . ?
H54D C54 H54E 109.5 . . ?
C20 C54 H54F 104.1 . . ?
C20A C54 H54F 109.5 . . ?
H54A C54 H54F 113.0 . . ?
H54B C54 H54F 111.2 . . ?
H54D C54 H54F 109.5 . . ?
H54E C54 H54F 109.5 . . ?
C55 O4 C56 112.5(4) . . ?
C55 O4 U1 125.2(3) . . ?
C56 O4 U1 119.9(3) . . ?
C58 O5 C57 114.8(4) . . ?
C58 O5 U1 127.0(3) . . ?
C57 O5 U1 110.3(3) . . ?
O4 C55 H55A 109.5 . . ?
O4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O4 C56 C57 107.3(4) . . ?
O4 C56 H56A 110.3 . . ?
C57 C56 H56A 110.3 . . ?
O4 C56 H56B 110.3 . . ?
C57 C56 H56B 110.3 . . ?
H56A C56 H56B 108.5 . . ?
O5 C57 C56 109.8(4) . . ?
O5 C57 H57A 109.7 . . ?
C56 C57 H57A 109.7 . . ?
O5 C57 H57B 109.7 . . ?
C56 C57 H57B 109.7 . . ?
H57A C57 H57B 108.2 . . ?
O5 C58 H58A 109.5 . . ?
O5 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O5 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C59 O6 C60 111.4(5) . . ?
C62 O7 C61 110.9(4) . . ?
O6 C59 H59A 109.5 . . ?
O6 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
O6 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O6 C60 C61 111.3(5) . . ?
O6 C60 H60A 109.4 . . ?
C61 C60 H60A 109.4 . . ?
O6 C60 H60B 109.4 . . ?
C61 C60 H60B 109.4 . . ?
H60A C60 H60B 108.0 . . ?
O7 C61 C60 109.2(5) . . ?
O7 C61 H61A 109.8 . . ?
C60 C61 H61A 109.8 . . ?
O7 C61 H61B 109.8 . . ?
C60 C61 H61B 109.8 . . ?
H61A C61 H61B 108.3 . . ?
O7 C62 H62A 109.5 . . ?
O7 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O7 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 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 O3A 2.12(2) . ?
U1 O2A 2.120(19) . ?
U1 O3 2.201(4) . ?
U1 O1 2.212(4) . ?
U1 O2 2.255(4) . ?
U1 O1A 2.32(2) . ?
U1 O5 2.621(3) . ?
U1 N1 2.622(4) . ?
U1 O4 2.656(3) . ?
O1 C3 1.343(6) . ?
O2 C10 1.346(7) . ?
O3 C17 1.346(7) . ?
O1A C3A 1.36(3) . ?
O2A C10A 1.36(3) . ?
O3A C17A 1.38(3) . ?
N1 C15A 1.40(3) . ?
N1 C8A 1.44(4) . ?
N1 C15 1.467(6) . ?
N1 C1 1.499(7) . ?
N1 C8 1.511(6) . ?
N1 C1A 1.62(3) . ?
C1 C2 1.492(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.395(7) . ?
C2 C3 1.405(8) . ?
C3 C4 1.427(9) . ?
C4 C5 1.394(8) . ?
C4 C22 1.553(8) . ?
C5 C6 1.389(8) . ?
C5 H5A 0.9500 . ?
C6 C7 1.371(8) . ?
C6 C32 1.510(8) . ?
C7 H7A 0.9500 . ?
C1A C2A 1.54(3) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C2A C3A 1.3900 . ?
C2A C7A 1.3900 . ?
C3A C4A 1.3900 . ?
C4A C5A 1.3900 . ?
C4A C22 1.40(2) . ?
C5A C6A 1.3900 . ?
C5A H5AA 0.9500 . ?
C6A C7A 1.3900 . ?
C6A C32 1.53(2) . ?
C7A H7AA 0.9500 . ?
C8 C9 1.495(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.390(8) . ?
C9 C10 1.404(8) . ?
C10 C11 1.422(8) . ?
C11 C12 1.397(8) . ?
C11 C33 1.540(8) . ?
C12 C13 1.385(8) . ?
C12 H12A 0.9500 . ?
C13 C14 1.378(9) . ?
C13 C43 1.506(9) . ?
C14 H14A 0.9500 . ?
C8A C9A 1.56(4) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A C10A 1.3900 . ?
C9A C14A 1.3900 . ?
C10A C11A 1.3900 . ?
C11A C12A 1.3900 . ?
C11A C33 1.51(2) . ?
C12A C13A 1.3900 . ?
C12A H12B 0.9500 . ?
C13A C14A 1.3900 . ?
C13A C43A 1.55(3) . ?
C14A H14B 0.9500 . ?
C15 C16 1.499(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C21 1.388(8) . ?
C16 C17 1.406(7) . ?
C17 C18 1.424(9) . ?
C18 C19 1.383(8) . ?
C18 C44 1.516(8) . ?
C19 C20 1.372(8) . ?
C19 H19A 0.9500 . ?
C20 C21 1.366(9) . ?
C20 C54 1.497(9) . ?
C21 H21A 0.9500 . ?
C15A C16A 1.53(3) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A C17A 1.3900 . ?
C16A C21A 1.3900 . ?
C17A C18A 1.3900 . ?
C18A C19A 1.3900 . ?
C18A C44 1.64(2) . ?
C19A C20A 1.3900 . ?
C19A H19B 0.9500 . ?
C20A C21A 1.3900 . ?
C20A C54 1.632(19) . ?
C21A H21B 0.9500 . ?
C22 C26 1.525(7) . ?
C22 C29 1.531(7) . ?
C22 C31 1.555(8) . ?
C23 C27 1.496(11) . ?
C23 C30 1.510(11) . ?
C23 C26 1.567(9) . ?
C23 H23A 1.0000 . ?
C24 C27 1.490(10) . ?
C24 C28 1.519(9) . ?
C24 C31 1.531(8) . ?
C24 H24A 1.0000 . ?
C25 C28 1.510(9) . ?
C25 C29 1.541(8) . ?
C25 C30 1.591(9) . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 H32D 0.9800 . ?
C32 H32E 0.9800 . ?
C32 H32F 0.9800 . ?
C33 C42 1.516(7) . ?
C33 C37 1.525(7) . ?
C33 C40 1.530(7) . ?
C34 C41 1.464(11) . ?
C34 C38 1.490(11) . ?
C34 C37 1.547(9) . ?
C34 H34A 1.0000 . ?
C35 C38 1.473(10) . ?
C35 C39 1.495(10) . ?
C35 C42 1.536(9) . ?
C35 H35A 1.0000 . ?
C36 C39 1.505(9) . ?
C36 C41 1.529(10) . ?
C36 C40 1.558(8) . ?
C36 H36A 1.0000 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44 C48 1.528(6) . ?
C44 C53 1.535(6) . ?
C44 C51 1.542(7) . ?
C45 C52 1.513(8) . ?
C45 C49 1.526(7) . ?
C45 C48 1.538(7) . ?
C45 H45A 1.0000 . ?
C46 C49 1.516(7) . ?
C46 C50 1.518(8) . ?
C46 C53 1.537(7) . ?
C46 H46A 1.0000 . ?
C47 C52 1.522(8) . ?
C47 C50 1.533(8) . ?
C47 C51 1.539(7) . ?
C47 H47A 1.0000 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 H54D 0.9800 . ?
C54 H54E 0.9800 . ?
C54 H54F 0.9800 . ?
O4 C55 1.423(6) . ?
O4 C56 1.438(6) . ?
O5 C58 1.430(6) . ?
O5 C57 1.433(6) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.497(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
O6 C59 1.385(7) . ?
O6 C60 1.415(7) . ?
O7 C62 1.410(7) . ?
O7 C61 1.413(6) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.517(8) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
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
O3A U1 O1 C3 28.3(10) . . . . ?
O2A U1 O1 C3 -100.8(7) . . . . ?
O3 U1 O1 C3 42.5(6) . . . . ?
O2 U1 O1 C3 -88.6(6) . . . . ?
O1A U1 O1 C3 67.6(12) . . . . ?
O5 U1 O1 C3 159.9(6) . . . . ?
N1 U1 O1 C3 -24.9(5) . . . . ?
O4 U1 O1 C3 156.9(5) . . . . ?
O3A U1 O2 C10 -107.3(7) . . . . ?
O2A U1 O2 C10 52.8(10) . . . . ?
O3 U1 O2 C10 -98.7(5) . . . . ?
O1 U1 O2 C10 30.4(5) . . . . ?
O1A U1 O2 C10 13.9(10) . . . . ?
O5 U1 O2 C10 120.4(5) . . . . ?
N1 U1 O2 C10 -33.3(5) . . . . ?
O4 U1 O2 C10 175.9(5) . . . . ?
O3A U1 O3 C17 71.5(14) . . . . ?
O2A U1 O3 C17 25.1(11) . . . . ?
O1 U1 O3 C17 -81.9(7) . . . . ?
O2 U1 O3 C17 50.1(7) . . . . ?
O1A U1 O3 C17 -93.0(8) . . . . ?
O5 U1 O3 C17 -171.2(6) . . . . ?
N1 U1 O3 C17 -14.8(6) . . . . ?
O4 U1 O3 C17 132.4(7) . . . . ?
O3A U1 O1A C3A 87(3) . . . . ?
O2A U1 O1A C3A -50(3) . . . . ?
O3 U1 O1A C3A 94(3) . . . . ?
O1 U1 O1A C3A -63(2) . . . . ?
O2 U1 O1A C3A -29(3) . . . . ?
O5 U1 O1A C3A -146(3) . . . . ?
N1 U1 O1A C3A 18(3) . . . . ?
O4 U1 O1A C3A 177(2) . . . . ?
O3A U1 O2A C10A -38(3) . . . . ?
O3 U1 O2A C10A -17(3) . . . . ?
O1 U1 O2A C10A 98(3) . . . . ?
O2 U1 O2A C10A -62(2) . . . . ?
O1A U1 O2A C10A 92(3) . . . . ?
O5 U1 O2A C10A 177(3) . . . . ?
N1 U1 O2A C10A 23(2) . . . . ?
O4 U1 O2A C10A -120(3) . . . . ?
O2A U1 O3A C17A 89(3) . . . . ?
O3 U1 O3A C17A -59(3) . . . . ?
O1 U1 O3A C17A -25(3) . . . . ?
O2 U1 O3A C17A 102(3) . . . . ?
O1A U1 O3A C17A -43(3) . . . . ?
O5 U1 O3A C17A -137(3) . . . . ?
N1 U1 O3A C17A 28(3) . . . . ?
O4 U1 O3A C17A -175(3) . . . . ?
O3A U1 N1 C15A 30.2(15) . . . . ?
O2A U1 N1 C15A -100.1(14) . . . . ?
O3 U1 N1 C15A 55.5(13) . . . . ?
O1 U1 N1 C15A 171.5(13) . . . . ?
O2 U1 N1 C15A -65.3(13) . . . . ?
O1A U1 N1 C15A 143.8(14) . . . . ?
O5 U1 N1 C15A -177.6(13) . . . . ?
O4 U1 N1 C15A -10.4(13) . . . . ?
O3A U1 N1 C8A 162.1(16) . . . . ?
O2A U1 N1 C8A 31.9(15) . . . . ?
O3 U1 N1 C8A -172.5(14) . . . . ?
O1 U1 N1 C8A -56.6(14) . . . . ?
O2 U1 N1 C8A 66.6(14) . . . . ?
O1A U1 N1 C8A -84.2(15) . . . . ?
O5 U1 N1 C8A -45.6(15) . . . . ?
O4 U1 N1 C8A 121.5(14) . . . . ?
O3A U1 N1 C15 -51.9(7) . . . . ?
O2A U1 N1 C15 177.8(7) . . . . ?
O3 U1 N1 C15 -26.6(3) . . . . ?
O1 U1 N1 C15 89.4(3) . . . . ?
O2 U1 N1 C15 -147.4(3) . . . . ?
O1A U1 N1 C15 61.7(6) . . . . ?
O5 U1 N1 C15 100.3(4) . . . . ?
O4 U1 N1 C15 -92.5(4) . . . . ?
O3A U1 N1 C1 -171.9(7) . . . . ?
O2A U1 N1 C1 57.8(6) . . . . ?
O3 U1 N1 C1 -146.6(3) . . . . ?
O1 U1 N1 C1 -30.6(3) . . . . ?
O2 U1 N1 C1 92.6(3) . . . . ?
O1A U1 N1 C1 -58.3(6) . . . . ?
O5 U1 N1 C1 -19.7(5) . . . . ?
O4 U1 N1 C1 147.5(3) . . . . ?
O3A U1 N1 C8 70.0(7) . . . . ?
O2A U1 N1 C8 -60.3(6) . . . . ?
O3 U1 N1 C8 95.3(3) . . . . ?
O1 U1 N1 C8 -148.7(3) . . . . ?
O2 U1 N1 C8 -25.5(3) . . . . ?
O1A U1 N1 C8 -176.4(6) . . . . ?
O5 U1 N1 C8 -137.8(3) . . . . ?
O4 U1 N1 C8 29.4(4) . . . . ?
O3A U1 N1 C1A -83.4(13) . . . . ?
O2A U1 N1 C1A 146.4(13) . . . . ?
O3 U1 N1 C1A -58.1(12) . . . . ?
O1 U1 N1 C1A 57.9(12) . . . . ?
O2 U1 N1 C1A -178.9(12) . . . . ?
O1A U1 N1 C1A 30.3(13) . . . . ?
O5 U1 N1 C1A 68.8(12) . . . . ?
O4 U1 N1 C1A -124.0(12) . . . . ?
C15A N1 C1 C2 -139.4(19) . . . . ?
C8A N1 C1 C2 174(4) . . . . ?
C15 N1 C1 C2 -49.5(6) . . . . ?
C8 N1 C1 C2 -167.7(5) . . . . ?
C1A N1 C1 C2 -31.4(12) . . . . ?
U1 N1 C1 C2 72.3(5) . . . . ?
N1 C1 C2 C7 118.3(6) . . . . ?
N1 C1 C2 C3 -62.8(7) . . . . ?
U1 O1 C3 C2 44.2(8) . . . . ?
U1 O1 C3 C4 -134.2(6) . . . . ?
C7 C2 C3 O1 -178.9(5) . . . . ?
C1 C2 C3 O1 2.3(8) . . . . ?
C7 C2 C3 C4 -0.4(9) . . . . ?
C1 C2 C3 C4 -179.2(6) . . . . ?
O1 C3 C4 C5 179.8(5) . . . . ?
C2 C3 C4 C5 1.4(10) . . . . ?
O1 C3 C4 C22 0.1(11) . . . . ?
C2 C3 C4 C22 -178.3(5) . . . . ?
C3 C4 C5 C6 -0.5(10) . . . . ?
C22 C4 C5 C6 179.2(6) . . . . ?
C4 C5 C6 C7 -1.5(10) . . . . ?
C4 C5 C6 C32 177.0(6) . . . . ?
C5 C6 C7 C2 2.6(10) . . . . ?
C32 C6 C7 C2 -175.9(6) . . . . ?
C3 C2 C7 C6 -1.7(9) . . . . ?
C1 C2 C7 C6 177.1(6) . . . . ?
C15A N1 C1A C2A 171(2) . . . . ?
C8A N1 C1A C2A 44(3) . . . . ?
C15 N1 C1A C2A 178(4) . . . . ?
C1 N1 C1A C2A 33(2) . . . . ?
C8 N1 C1A C2A 142.2(14) . . . . ?
U1 N1 C1A C2A -75(2) . . . . ?
N1 C1A C2A C3A 71(3) . . . . ?
N1 C1A C2A C7A -115(2) . . . . ?
U1 O1A C3A C2A -33(4) . . . . ?
U1 O1A C3A C4A 142(2) . . . . ?
C7A C2A C3A O1A 175(3) . . . . ?
C1A C2A C3A O1A -11(3) . . . . ?
C7A C2A C3A C4A 0.0 . . . . ?
C1A C2A C3A C4A 174(2) . . . . ?
O1A C3A C4A C5A -175(3) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
O1A C3A C4A C22 19(3) . . . . ?
C2A C3A C4A C22 -166(3) . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C22 C4A C5A C6A 165(3) . . . . ?
C4A C5A C6A C7A 0.0 . . . . ?
C4A C5A C6A C32 -174(3) . . . . ?
C5A C6A C7A C2A 0.0 . . . . ?
C32 C6A C7A C2A 175(2) . . . . ?
C3A C2A C7A C6A 0.0 . . . . ?
C1A C2A C7A C6A -174(2) . . . . ?
C15A N1 C8 C9 163(2) . . . . ?
C8A N1 C8 C9 -41.6(16) . . . . ?
C15 N1 C8 C9 -167.0(4) . . . . ?
C1 N1 C8 C9 -49.3(6) . . . . ?
C1A N1 C8 C9 -148.7(17) . . . . ?
U1 N1 C8 C9 69.9(5) . . . . ?
N1 C8 C9 C14 114.9(5) . . . . ?
N1 C8 C9 C10 -61.5(7) . . . . ?
U1 O2 C10 C9 54.1(8) . . . . ?
U1 O2 C10 C11 -126.3(5) . . . . ?
C14 C9 C10 O2 -178.6(5) . . . . ?
C8 C9 C10 O2 -2.2(8) . . . . ?
C14 C9 C10 C11 1.8(8) . . . . ?
C8 C9 C10 C11 178.2(5) . . . . ?
O2 C10 C11 C12 178.0(6) . . . . ?
C9 C10 C11 C12 -2.4(9) . . . . ?
O2 C10 C11 C33 0.1(9) . . . . ?
C9 C10 C11 C33 179.7(5) . . . . ?
C10 C11 C12 C13 3.0(10) . . . . ?
C33 C11 C12 C13 -179.1(6) . . . . ?
C11 C12 C13 C14 -2.7(10) . . . . ?
C11 C12 C13 C43 179.9(8) . . . . ?
C12 C13 C14 C9 1.9(9) . . . . ?
C43 C13 C14 C9 179.2(8) . . . . ?
C10 C9 C14 C13 -1.6(9) . . . . ?
C8 C9 C14 C13 -177.9(6) . . . . ?
C15A N1 C8A C9A 58(3) . . . . ?
C15 N1 C8A C9A 150.9(14) . . . . ?
C1 N1 C8A C9A -157(5) . . . . ?
C8 N1 C8A C9A 41(2) . . . . ?
C1A N1 C8A C9A 177(2) . . . . ?
U1 N1 C8A C9A -69(2) . . . . ?
N1 C8A C9A C10A 65(3) . . . . ?
N1 C8A C9A C14A -126(2) . . . . ?
U1 O2A C10A C11A 144(2) . . . . ?
U1 O2A C10A C9A -35(3) . . . . ?
C14A C9A C10A O2A 179(2) . . . . ?
C8A C9A C10A O2A -12(3) . . . . ?
C14A C9A C10A C11A 0.0 . . . . ?
C8A C9A C10A C11A 169(3) . . . . ?
O2A C10A C11A C12A -179(2) . . . . ?
C9A C10A C11A C12A 0.0 . . . . ?
O2A C10A C11A C33 -4(3) . . . . ?
C9A C10A C11A C33 175(2) . . . . ?
C10A C11A C12A C13A 0.0 . . . . ?
C33 C11A C12A C13A -175(2) . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C11A C12A C13A C43A -179(3) . . . . ?
C12A C13A C14A C9A 0.0 . . . . ?
C43A C13A C14A C9A 179(2) . . . . ?
C10A C9A C14A C13A 0.0 . . . . ?
C8A C9A C14A C13A -169(3) . . . . ?
C15A N1 C15 C16 -39.6(13) . . . . ?
C8A N1 C15 C16 -154.9(17) . . . . ?
C1 N1 C15 C16 -175.0(5) . . . . ?
C8 N1 C15 C16 -58.0(6) . . . . ?
C1A N1 C15 C16 147(3) . . . . ?
U1 N1 C15 C16 64.5(5) . . . . ?
N1 C15 C16 C21 129.0(5) . . . . ?
N1 C15 C16 C17 -62.4(7) . . . . ?
U1 O3 C17 C16 23.6(10) . . . . ?
U1 O3 C17 C18 -158.1(5) . . . . ?
C21 C16 C17 O3 -177.3(5) . . . . ?
C15 C16 C17 O3 14.2(8) . . . . ?
C21 C16 C17 C18 4.4(9) . . . . ?
C15 C16 C17 C18 -164.1(6) . . . . ?
O3 C17 C18 C19 178.1(6) . . . . ?
C16 C17 C18 C19 -3.7(9) . . . . ?
O3 C17 C18 C44 -2.9(10) . . . . ?
C16 C17 C18 C44 175.4(5) . . . . ?
C17 C18 C19 C20 0.7(9) . . . . ?
C44 C18 C19 C20 -178.3(7) . . . . ?
C18 C19 C20 C21 1.5(10) . . . . ?
C18 C19 C20 C54 176.2(8) . . . . ?
C19 C20 C21 C16 -0.9(10) . . . . ?
C54 C20 C21 C16 -175.8(6) . . . . ?
C17 C16 C21 C20 -2.1(10) . . . . ?
C15 C16 C21 C20 166.5(6) . . . . ?
C8A N1 C15A C16A 160(2) . . . . ?
C15 N1 C15A C16A 37.3(18) . . . . ?
C1 N1 C15A C16A 140.1(15) . . . . ?
C8 N1 C15A C16A -172(4) . . . . ?
C1A N1 C15A C16A 41(3) . . . . ?
U1 N1 C15A C16A -71(2) . . . . ?
N1 C15A C16A C17A 63(3) . . . . ?
N1 C15A C16A C21A -114(2) . . . . ?
U1 O3A C17A C18A 130(3) . . . . ?
U1 O3A C17A C16A -46(4) . . . . ?
C21A C16A C17A O3A 176(2) . . . . ?
C15A C16A C17A O3A -1(3) . . . . ?
C21A C16A C17A C18A 0.0 . . . . ?
C15A C16A C17A C18A -177(3) . . . . ?
O3A C17A C18A C19A -176(3) . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
O3A C17A C18A C44 4(4) . . . . ?
C16A C17A C18A C44 179(3) . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C44 C18A C19A C20A -179(3) . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C18A C19A C20A C54 -174(3) . . . . ?
C19A C20A C21A C16A 0.0 . . . . ?
C54 C20A C21A C16A 173(3) . . . . ?
C17A C16A C21A C20A 0.0 . . . . ?
C15A C16A C21A C20A 177(3) . . . . ?
C3A C4A C22 C26 148.9(14) . . . . ?
C5A C4A C22 C26 -16(2) . . . . ?
C3A C4A C22 C29 -87.6(18) . . . . ?
C5A C4A C22 C29 107.2(16) . . . . ?
C3A C4A C22 C4 -58(18) . . . . ?
C5A C4A C22 C4 137(20) . . . . ?
C3A C4A C22 C31 32(2) . . . . ?
C5A C4A C22 C31 -132.8(15) . . . . ?
C5 C4 C22 C4A -25(19) . . . . ?
C3 C4 C22 C4A 154(20) . . . . ?
C5 C4 C22 C26 1.9(8) . . . . ?
C3 C4 C22 C26 -178.4(7) . . . . ?
C5 C4 C22 C29 125.6(6) . . . . ?
C3 C4 C22 C29 -54.7(9) . . . . ?
C5 C4 C22 C31 -116.8(6) . . . . ?
C3 C4 C22 C31 62.9(8) . . . . ?
C4A C22 C26 C23 -173.5(16) . . . . ?
C29 C22 C26 C23 60.5(7) . . . . ?
C4 C22 C26 C23 -175.7(6) . . . . ?
C31 C22 C26 C23 -56.6(7) . . . . ?
C27 C23 C26 C22 57.9(8) . . . . ?
C30 C23 C26 C22 -63.6(8) . . . . ?
C28 C24 C27 C23 -59.7(8) . . . . ?
C31 C24 C27 C23 61.3(8) . . . . ?
C30 C23 C27 C24 58.3(8) . . . . ?
C26 C23 C27 C24 -59.4(8) . . . . ?
C29 C25 C28 C24 57.9(7) . . . . ?
C30 C25 C28 C24 -59.4(6) . . . . ?
C27 C24 C28 C25 62.7(7) . . . . ?
C31 C24 C28 C25 -57.8(8) . . . . ?
C4A C22 C29 C25 -179.6(13) . . . . ?
C26 C22 C29 C25 -57.3(6) . . . . ?
C4 C22 C29 C25 178.0(5) . . . . ?
C31 C22 C29 C25 59.9(6) . . . . ?
C28 C25 C29 C22 -60.1(6) . . . . ?
C30 C25 C29 C22 56.7(7) . . . . ?
C27 C23 C30 C25 -56.3(8) . . . . ?
C26 C23 C30 C25 64.2(8) . . . . ?
C28 C25 C30 C23 56.1(8) . . . . ?
C29 C25 C30 C23 -62.4(8) . . . . ?
C27 C24 C31 C22 -61.9(7) . . . . ?
C28 C24 C31 C22 58.8(7) . . . . ?
C4A C22 C31 C24 176.2(15) . . . . ?
C26 C22 C31 C24 59.5(6) . . . . ?
C29 C22 C31 C24 -59.4(6) . . . . ?
C4 C22 C31 C24 -179.1(5) . . . . ?
C7 C6 C32 C6A -166(8) . . . . ?
C5 C6 C32 C6A 16(7) . . . . ?
C5A C6A C32 C6 -142(8) . . . . ?
C7A C6A C32 C6 43(6) . . . . ?
C10A C11A C33 C42 42(2) . . . . ?
C12A C11A C33 C42 -142.8(12) . . . . ?
C10A C11A C33 C37 156.2(17) . . . . ?
C12A C11A C33 C37 -28.9(15) . . . . ?
C10A C11A C33 C40 -80(2) . . . . ?
C12A C11A C33 C40 94.9(15) . . . . ?
C10A C11A C33 C11 -97(6) . . . . ?
C12A C11A C33 C11 78(5) . . . . ?
C12 C11 C33 C11A -77(5) . . . . ?
C10 C11 C33 C11A 101(5) . . . . ?
C12 C11 C33 C42 -120.4(7) . . . . ?
C10 C11 C33 C42 57.4(7) . . . . ?
C12 C11 C33 C37 1.8(8) . . . . ?
C10 C11 C33 C37 179.6(6) . . . . ?
C12 C11 C33 C40 118.6(7) . . . . ?
C10 C11 C33 C40 -63.6(7) . . . . ?
C11A C33 C37 C34 -165.0(13) . . . . ?
C42 C33 C37 C34 -54.2(8) . . . . ?
C40 C33 C37 C34 62.1(7) . . . . ?
C11 C33 C37 C34 -179.7(6) . . . . ?
C41 C34 C37 C33 -65.5(8) . . . . ?
C38 C34 C37 C33 56.1(9) . . . . ?
C39 C35 C38 C34 -60.0(8) . . . . ?
C42 C35 C38 C34 61.4(8) . . . . ?
C41 C34 C38 C35 60.0(9) . . . . ?
C37 C34 C38 C35 -59.1(9) . . . . ?
C38 C35 C39 C36 59.8(7) . . . . ?
C42 C35 C39 C36 -60.6(7) . . . . ?
C41 C36 C39 C35 -56.6(7) . . . . ?
C40 C36 C39 C35 61.0(7) . . . . ?
C11A C33 C40 C36 176.9(13) . . . . ?
C42 C33 C40 C36 57.4(7) . . . . ?
C37 C33 C40 C36 -58.3(7) . . . . ?
C11 C33 C40 C36 -178.6(5) . . . . ?
C39 C36 C40 C33 -60.1(7) . . . . ?
C41 C36 C40 C33 57.6(7) . . . . ?
C38 C34 C41 C36 -58.8(8) . . . . ?
C37 C34 C41 C36 63.4(7) . . . . ?
C39 C36 C41 C34 56.8(8) . . . . ?
C40 C36 C41 C34 -60.6(8) . . . . ?
C11A C33 C42 C35 173.2(14) . . . . ?
C37 C33 C42 C35 58.8(7) . . . . ?
C40 C33 C42 C35 -55.9(7) . . . . ?
C11 C33 C42 C35 -176.8(6) . . . . ?
C38 C35 C42 C33 -63.4(8) . . . . ?
C39 C35 C42 C33 58.2(8) . . . . ?
C19 C18 C44 C48 7.1(8) . . . . ?
C17 C18 C44 C48 -171.9(6) . . . . ?
C19 C18 C44 C53 -113.1(6) . . . . ?
C17 C18 C44 C53 67.9(8) . . . . ?
C19 C18 C44 C51 125.2(6) . . . . ?
C17 C18 C44 C51 -53.8(8) . . . . ?
C19 C18 C44 C18A -117(9) . . . . ?
C17 C18 C44 C18A 64(9) . . . . ?
C17A C18A C44 C18 -134(10) . . . . ?
C19A C18A C44 C18 45(8) . . . . ?
C17A C18A C44 C48 166.4(19) . . . . ?
C19A C18A C44 C48 -14.4(17) . . . . ?
C17A C18A C44 C53 50(3) . . . . ?
C19A C18A C44 C53 -131.2(13) . . . . ?
C17A C18A C44 C51 -68(3) . . . . ?
C19A C18A C44 C51 110.8(14) . . . . ?
C18 C44 C48 C45 178.7(5) . . . . ?
C53 C44 C48 C45 -58.5(5) . . . . ?
C51 C44 C48 C45 58.6(5) . . . . ?
C18A C44 C48 C45 -172.3(15) . . . . ?
C52 C45 C48 C44 -59.7(6) . . . . ?
C49 C45 C48 C44 59.8(6) . . . . ?
C50 C46 C49 C45 -59.8(6) . . . . ?
C53 C46 C49 C45 60.1(6) . . . . ?
C52 C45 C49 C46 60.4(6) . . . . ?
C48 C45 C49 C46 -59.1(6) . . . . ?
C49 C46 C50 C47 58.9(6) . . . . ?
C53 C46 C50 C47 -61.7(6) . . . . ?
C52 C47 C50 C46 -58.6(6) . . . . ?
C51 C47 C50 C46 61.1(6) . . . . ?
C52 C47 C51 C44 61.1(6) . . . . ?
C50 C47 C51 C44 -58.7(6) . . . . ?
C18 C44 C51 C47 -179.8(5) . . . . ?
C48 C44 C51 C47 -59.1(6) . . . . ?
C53 C44 C51 C47 56.9(6) . . . . ?
C18A C44 C51 C47 170.8(12) . . . . ?
C49 C45 C52 C47 -60.4(6) . . . . ?
C48 C45 C52 C47 58.7(6) . . . . ?
C50 C47 C52 C45 59.5(6) . . . . ?
C51 C47 C52 C45 -59.9(6) . . . . ?
C18 C44 C53 C46 -179.8(5) . . . . ?
C48 C44 C53 C46 57.9(5) . . . . ?
C51 C44 C53 C46 -57.6(5) . . . . ?
C18A C44 C53 C46 -179.1(13) . . . . ?
C49 C46 C53 C44 -60.2(6) . . . . ?
C50 C46 C53 C44 60.3(6) . . . . ?
C21 C20 C54 C20A -46(13) . . . . ?
C19 C20 C54 C20A 140(13) . . . . ?
C19A C20A C54 C20 -29(13) . . . . ?
C21A C20A C54 C20 157(15) . . . . ?
O3A U1 O4 C55 -58.3(8) . . . . ?
O2A U1 O4 C55 62.5(7) . . . . ?
O3 U1 O4 C55 -80.1(4) . . . . ?
O1 U1 O4 C55 158.9(4) . . . . ?
O2 U1 O4 C55 34.3(4) . . . . ?
O1A U1 O4 C55 -161.9(8) . . . . ?
O5 U1 O4 C55 155.5(4) . . . . ?
N1 U1 O4 C55 -18.1(5) . . . . ?
O3A U1 O4 C56 140.6(7) . . . . ?
O2A U1 O4 C56 -98.6(7) . . . . ?
O3 U1 O4 C56 118.8(4) . . . . ?
O1 U1 O4 C56 -2.2(4) . . . . ?
O2 U1 O4 C56 -126.8(4) . . . . ?
O1A U1 O4 C56 37.0(8) . . . . ?
O5 U1 O4 C56 -5.6(3) . . . . ?
N1 U1 O4 C56 -179.2(3) . . . . ?
O3A U1 O5 C58 -155.9(9) . . . . ?
O2A U1 O5 C58 -13.6(7) . . . . ?
O3 U1 O5 C58 176.5(4) . . . . ?
O1 U1 O5 C58 69.3(4) . . . . ?
O2 U1 O5 C58 -44.7(4) . . . . ?
O1A U1 O5 C58 96.5(7) . . . . ?
N1 U1 O5 C58 58.6(5) . . . . ?
O4 U1 O5 C58 -112.8(4) . . . . ?
O3A U1 O5 C57 -8.9(9) . . . . ?
O2A U1 O5 C57 133.4(6) . . . . ?
O3 U1 O5 C57 -36.5(4) . . . . ?
O1 U1 O5 C57 -143.7(3) . . . . ?
O2 U1 O5 C57 102.3(3) . . . . ?
O1A U1 O5 C57 -116.5(6) . . . . ?
N1 U1 O5 C57 -154.4(3) . . . . ?
O4 U1 O5 C57 34.2(3) . . . . ?
C55 O4 C56 C57 174.7(5) . . . . ?
U1 O4 C56 C57 -22.0(5) . . . . ?
C58 O5 C57 C56 89.1(5) . . . . ?
U1 O5 C57 C56 -62.2(5) . . . . ?
O4 C56 C57 O5 54.8(6) . . . . ?
C59 O6 C60 C61 -168.9(5) . . . . ?
C62 O7 C61 C60 -177.9(5) . . . . ?
O6 C60 C61 O7 -70.8(6) . . . . ?
