#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/55/1515599.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_1515599
loop_
_publ_author_name
'Lam, Oanh P.'
'Heinemann, Frank W.'
'Meyer, Karsten'
_publ_section_title
;
 Activation of elemental S, Se and Te with uranium(iii): bridging U--E--U
 (E = S, Se) and diamond-core complexes U--(E)2--U (E = O, S, Se, Te)
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              1538
_journal_paper_doi               10.1039/c1sc00151e
_journal_volume                  2
_journal_year                    2011
_chemical_formula_moiety         'C113 H137 N3 O9 U2, 2.5(C4 H10 O2)'
_chemical_formula_sum            'C123 H162 N3 O14 U2'
_chemical_formula_weight         2382.62
_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                99.027(6)
_cell_angle_beta                 100.160(7)
_cell_angle_gamma                96.211(8)
_cell_formula_units_Z            2
_cell_length_a                   15.1722(16)
_cell_length_b                   16.9264(12)
_cell_length_c                   21.8980(16)
_cell_measurement_reflns_used    253
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      6.00
_cell_volume                     5413.2(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
;
φ- and ω-rotations with 1.50 ° and 30 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  0.1035
_diffrn_reflns_av_sigmaI/netI    0.1054
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            78618
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    3.053
_exptl_absorpt_correction_T_max  0.614
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            'orange brown'
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2434
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         4.288
_refine_diff_density_min         -2.099
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1482
_refine_ls_number_reflns         23840
_refine_ls_number_restraints     429
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0402P)²+21.7538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                15343
_reflns_number_total             23840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1sc00151e.txt
_cod_data_source_block           opl1020
_cod_original_cell_volume        5413.0(8)
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1515599
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 0.785677(15) 0.655040(15) 0.287891(12) 0.01447(7) Uani 1 1 d . A .
U2 U 0.720781(16) 0.784883(15) 0.188047(12) 0.01538(7) Uani 1 1 d . . .
O1 O 0.8400(3) 0.5648(3) 0.2312(2) 0.0173(10) Uani 1 1 d . . .
O2 O 0.7832(3) 0.7290(3) 0.3768(2) 0.0222(11) Uani 1 1 d . . .
O3 O 0.7487(3) 0.5502(3) 0.3279(2) 0.0217(11) Uani 1 1 d . . .
O4 O 0.7634(3) 0.7004(3) 0.1189(2) 0.0233(11) Uani 1 1 d . A .
O5 O 0.6169(3) 0.8553(3) 0.2104(3) 0.0379(15) Uani 1 1 d . A .
O6 O 0.7177(6) 0.8702(5) 0.1274(4) 0.0070(18) Uani 0.501(4) 1 d PU A 1
O7 O 0.6721(3) 0.6930(3) 0.2297(2) 0.0164(10) Uani 1 1 d . A .
O8 O 0.8397(3) 0.7451(3) 0.2532(2) 0.0206(11) Uani 1 1 d . A .
O9 O 0.8055(3) 0.8992(3) 0.2636(2) 0.0226(11) Uani 1 1 d . A .
N1 N 0.9354(3) 0.6452(3) 0.3554(3) 0.0179(12) Uani 1 1 d . . .
N2 N 0.5810(4) 0.7301(3) 0.1011(3) 0.0182(12) Uani 1 1 d . A .
C1 C 1.0024(4) 0.6332(4) 0.3120(3) 0.0169(14) Uani 1 1 d . A .
H1A H 0.9986 0.6748 0.2848 0.020 Uiso 1 1 calc R . .
H1B H 1.0641 0.6432 0.3382 0.020 Uiso 1 1 calc R . .
C2 C 0.9909(4) 0.5524(4) 0.2704(3) 0.0157(14) Uani 1 1 d . . .
C3 C 0.9086(4) 0.5197(4) 0.2301(3) 0.0152(13) Uani 1 1 d . A .
C4 C 0.8977(4) 0.4438(4) 0.1908(3) 0.0179(14) Uani 1 1 d . . .
C5 C 0.9751(5) 0.4065(5) 0.1901(3) 0.0265(17) Uani 1 1 d . A .
H5A H 0.9702 0.3560 0.1628 0.032 Uiso 1 1 calc R . .
C6 C 1.0591(5) 0.4394(5) 0.2271(4) 0.0321(18) Uani 1 1 d . . .
C7 C 1.0655(5) 0.5116(5) 0.2683(3) 0.0259(17) Uani 1 1 d . A .
H7A H 1.1216 0.5337 0.2955 0.031 Uiso 1 1 calc R . .
C8 C 0.9706(4) 0.7264(4) 0.3965(3) 0.0220(15) Uani 1 1 d . A .
H8A H 0.9710 0.7670 0.3685 0.026 Uiso 1 1 calc R . .
H8B H 1.0343 0.7252 0.4161 0.026 Uiso 1 1 calc R . .
C9 C 0.9223(4) 0.7567(4) 0.4486(3) 0.0201(15) Uani 1 1 d . . .
C10 C 0.8298(4) 0.7635(4) 0.4355(3) 0.0211(15) Uani 1 1 d . A .
C11 C 0.7893(5) 0.8034(4) 0.4819(3) 0.0242(16) Uani 1 1 d . . .
C12 C 0.8447(5) 0.8348(5) 0.5407(4) 0.0305(18) Uani 1 1 d . A .
H12A H 0.8188 0.8635 0.5724 0.037 Uiso 1 1 calc R . .
C13 C 0.9358(5) 0.8262(5) 0.5553(4) 0.0308(18) Uani 1 1 d . . .
C14 C 0.9742(5) 0.7867(4) 0.5084(3) 0.0228(16) Uani 1 1 d . A .
H14A H 1.0364 0.7802 0.5172 0.027 Uiso 1 1 calc R . .
C15 C 0.9313(4) 0.5788(4) 0.3933(3) 0.0219(15) Uani 1 1 d U A .
H15A H 0.9335 0.5274 0.3653 0.026 Uiso 1 1 calc R . .
H15B H 0.9863 0.5889 0.4268 0.026 Uiso 1 1 calc R . .
C16 C 0.8516(4) 0.5674(4) 0.4234(3) 0.0134(13) Uani 1 1 d U . .
C17 C 0.7629(4) 0.5473(4) 0.3903(3) 0.0175(14) Uani 1 1 d . A .
C18 C 0.6900(5) 0.5220(4) 0.4185(3) 0.0186(15) Uani 1 1 d . . .
C19 C 0.7097(5) 0.5271(4) 0.4843(3) 0.0229(16) Uani 1 1 d . A .
H19A H 0.6619 0.5115 0.5047 0.028 Uiso 1 1 calc R . .
C20 C 0.7963(5) 0.5540(5) 0.5216(3) 0.0282(17) Uani 1 1 d . . .
C21 C 0.8669(5) 0.5730(4) 0.4910(3) 0.0253(16) Uani 1 1 d U A .
H21A H 0.9263 0.5900 0.5152 0.030 Uiso 1 1 calc R . .
C22 C 0.8051(4) 0.4021(4) 0.1516(3) 0.0158(14) Uani 1 1 d . A .
C23 C 0.6470(5) 0.3444(4) 0.1590(3) 0.0224(16) Uani 1 1 d . A .
H23A H 0.6054 0.3351 0.1887 0.027 Uiso 1 1 calc R . .
C24 C 0.7208(4) 0.2777(4) 0.0750(3) 0.0192(15) Uani 1 1 d . A .
H24A H 0.7285 0.2248 0.0503 0.023 Uiso 1 1 calc R . .
C25 C 0.6708(5) 0.4124(4) 0.0681(3) 0.0233(16) Uani 1 1 d . A .
H25A H 0.6446 0.4474 0.0389 0.028 Uiso 1 1 calc R . .
C26 C 0.7399(4) 0.3863(4) 0.1964(3) 0.0168(14) Uani 1 1 d . . .
H26A H 0.7656 0.3519 0.2257 0.020 Uiso 1 1 calc R A .
H26B H 0.7329 0.4382 0.2218 0.020 Uiso 1 1 calc R . .
C27 C 0.7636(4) 0.4538(4) 0.1049(3) 0.0188(15) Uani 1 1 d . . .
H27A H 0.7575 0.5072 0.1284 0.023 Uiso 1 1 calc R A .
H27B H 0.8043 0.4625 0.0752 0.023 Uiso 1 1 calc R . .
C28 C 0.6565(5) 0.2627(4) 0.1193(3) 0.0218(15) Uani 1 1 d . . .
H28A H 0.6802 0.2263 0.1475 0.026 Uiso 1 1 calc R A .
H28B H 0.5965 0.2365 0.0946 0.026 Uiso 1 1 calc R . .
C29 C 0.6812(5) 0.3309(4) 0.0297(3) 0.0260(16) Uani 1 1 d . . .
H29A H 0.6215 0.3040 0.0050 0.031 Uiso 1 1 calc R A .
H29B H 0.7218 0.3397 -0.0001 0.031 Uiso 1 1 calc R . .
C30 C 0.8132(4) 0.3201(4) 0.1133(3) 0.0198(15) Uani 1 1 d . . .
H30A H 0.8388 0.2853 0.1422 0.024 Uiso 1 1 calc R A .
H30B H 0.8551 0.3283 0.0842 0.024 Uiso 1 1 calc R . .
C31 C 0.6081(5) 0.3984(4) 0.1141(3) 0.0245(16) Uani 1 1 d . . .
H31A H 0.5476 0.3724 0.0902 0.029 Uiso 1 1 calc R A .
H31B H 0.6012 0.4509 0.1386 0.029 Uiso 1 1 calc R . .
C32 C 1.1414(5) 0.3960(6) 0.2220(5) 0.054(3) Uani 1 1 d . A .
H32A H 1.1855 0.4108 0.2619 0.081 Uiso 1 1 calc R . .
H32B H 1.1691 0.4118 0.1878 0.081 Uiso 1 1 calc R . .
H32C H 1.1224 0.3374 0.2132 0.081 Uiso 1 1 calc R . .
C33 C 0.6877(5) 0.8100(4) 0.4727(4) 0.0245(16) Uani 1 1 d . A .
C34 C 0.5601(5) 0.8688(5) 0.5185(5) 0.042(2) Uani 1 1 d . A .
H34A H 0.5470 0.9058 0.5552 0.050 Uiso 1 1 calc R . .
C35 C 0.5338(5) 0.7267(5) 0.4593(4) 0.0286(17) Uani 1 1 d . A .
H35A H 0.5022 0.6710 0.4568 0.034 Uiso 1 1 calc R . .
C36 C 0.5473(5) 0.8419(5) 0.4023(4) 0.034(2) Uani 1 1 d . A .
H36A H 0.5256 0.8613 0.3621 0.040 Uiso 1 1 calc R . .
C37 C 0.6619(5) 0.8661(5) 0.5276(4) 0.036(2) Uani 1 1 d . . .
H37A H 0.6825 0.8469 0.5675 0.043 Uiso 1 1 calc R A .
H37B H 0.6937 0.9214 0.5313 0.043 Uiso 1 1 calc R . .
C38 C 0.6506(5) 0.8419(5) 0.4119(4) 0.0313(18) Uani 1 1 d . . .
H38A H 0.6808 0.8976 0.4147 0.038 Uiso 1 1 calc R A .
H38B H 0.6650 0.8076 0.3751 0.038 Uiso 1 1 calc R . .
C39 C 0.5119(5) 0.7829(5) 0.5153(4) 0.036(2) Uani 1 1 d . . .
H39A H 0.5327 0.7635 0.5550 0.043 Uiso 1 1 calc R A .
H39B H 0.4457 0.7833 0.5097 0.043 Uiso 1 1 calc R . .
C40 C 0.5004(5) 0.7561(5) 0.3985(4) 0.0295(18) Uani 1 1 d . . .
H40A H 0.4341 0.7557 0.3921 0.035 Uiso 1 1 calc R A .
H40B H 0.5139 0.7197 0.3624 0.035 Uiso 1 1 calc R . .
C41 C 0.6368(5) 0.7243(4) 0.4691(3) 0.0243(16) Uani 1 1 d . . .
H41A H 0.6504 0.6867 0.4337 0.029 Uiso 1 1 calc R A .
H41B H 0.6574 0.7043 0.5086 0.029 Uiso 1 1 calc R . .
C42 C 0.5267(5) 0.8994(5) 0.4579(5) 0.049(3) Uani 1 1 d . . .
H42A H 0.5576 0.9546 0.4601 0.059 Uiso 1 1 calc R A .
H42B H 0.4608 0.9012 0.4523 0.059 Uiso 1 1 calc R . .
C43 C 0.9912(5) 0.8589(6) 0.6209(3) 0.042(2) Uani 1 1 d . A .
H43A H 1.0501 0.8861 0.6176 0.062 Uiso 1 1 calc R . .
H43B H 1.0000 0.8142 0.6438 0.062 Uiso 1 1 calc R . .
H43C H 0.9592 0.8975 0.6435 0.062 Uiso 1 1 calc R . .
C44 C 0.5969(4) 0.4853(4) 0.3791(3) 0.0214(16) Uani 1 1 d . A .
C45 C 0.4355(5) 0.4258(5) 0.3829(4) 0.0287(18) Uani 1 1 d . A .
H45A H 0.3941 0.4120 0.4116 0.034 Uiso 1 1 calc R . .
C46 C 0.5097(5) 0.3693(4) 0.2947(4) 0.0264(17) Uani 1 1 d . A .
H46A H 0.5156 0.3188 0.2660 0.032 Uiso 1 1 calc R . .
C47 C 0.4613(5) 0.5063(4) 0.2989(3) 0.0234(16) Uani 1 1 d . A .
H47A H 0.4362 0.5455 0.2731 0.028 Uiso 1 1 calc R . .
C48 C 0.5284(5) 0.4630(5) 0.4210(4) 0.0266(17) Uani 1 1 d . . .
H48A H 0.5526 0.4244 0.4471 0.032 Uiso 1 1 calc R A .
H48B H 0.5223 0.5124 0.4500 0.032 Uiso 1 1 calc R . .
C49 C 0.5532(5) 0.5446(4) 0.3389(4) 0.0242(16) Uani 1 1 d . . .
H49A H 0.5458 0.5940 0.3673 0.029 Uiso 1 1 calc R A .
H49B H 0.5940 0.5606 0.3110 0.029 Uiso 1 1 calc R . .
C50 C 0.4451(5) 0.3497(5) 0.3381(4) 0.0286(17) Uani 1 1 d . . .
H50A H 0.4681 0.3096 0.3629 0.034 Uiso 1 1 calc R A .
H50B H 0.3850 0.3258 0.3123 0.034 Uiso 1 1 calc R . .
C51 C 0.4713(5) 0.4305(5) 0.2554(4) 0.0309(18) Uani 1 1 d . . .
H51A H 0.5126 0.4440 0.2270 0.037 Uiso 1 1 calc R A .
H51B H 0.4118 0.4063 0.2290 0.037 Uiso 1 1 calc R . .
C52 C 0.6032(5) 0.4071(4) 0.3349(3) 0.0239(16) Uani 1 1 d . . .
H52A H 0.6278 0.3680 0.3602 0.029 Uiso 1 1 calc R A .
H52B H 0.6454 0.4190 0.3067 0.029 Uiso 1 1 calc R . .
C53 C 0.3968(5) 0.4857(5) 0.3427(4) 0.0307(18) Uani 1 1 d . . .
H53A H 0.3366 0.4615 0.3173 0.037 Uiso 1 1 calc R A .
H53B H 0.3896 0.5356 0.3706 0.037 Uiso 1 1 calc R . .
C54 C 0.8130(6) 0.5602(6) 0.5913(4) 0.045(2) Uani 1 1 d . A .
H54A H 0.8769 0.5575 0.6071 0.067 Uiso 1 1 calc R . .
H54B H 0.7756 0.5155 0.6022 0.067 Uiso 1 1 calc R . .
H54C H 0.7973 0.6117 0.6107 0.067 Uiso 1 1 calc R . .
C55 C 0.5817(4) 0.6419(4) 0.0777(3) 0.0179(14) Uani 1 1 d . . .
H55A H 0.5918 0.6147 0.1147 0.021 Uiso 1 1 calc R A .
H55B H 0.5211 0.6189 0.0524 0.021 Uiso 1 1 calc R . .
C56 C 0.6507(4) 0.6219(4) 0.0387(3) 0.0184(15) Uani 1 1 d . A .
C57 C 0.7435(4) 0.6499(4) 0.0626(3) 0.0168(14) Uani 1 1 d . . .
C58 C 0.8103(4) 0.6257(4) 0.0282(3) 0.0182(15) Uani 1 1 d . A .
C59 C 0.7783(4) 0.5750(4) -0.0296(3) 0.0178(14) Uani 1 1 d . . .
H59A H 0.8214 0.5585 -0.0538 0.021 Uiso 1 1 calc R A .
C60 C 0.6874(5) 0.5465(4) -0.0547(3) 0.0235(16) Uani 1 1 d . A .
C61 C 0.6243(4) 0.5711(4) -0.0201(3) 0.0196(15) Uani 1 1 d . . .
H61A H 0.5618 0.5531 -0.0365 0.024 Uiso 1 1 calc R A .
C62 C 0.4983(4) 0.7330(4) 0.1307(4) 0.0237(16) Uani 1 1 d . . .
H62A H 0.4465 0.6982 0.1013 0.028 Uiso 1 1 calc R A .
H62B H 0.5092 0.7099 0.1697 0.028 Uiso 1 1 calc R . .
C63 C 0.4729(5) 0.8158(4) 0.1466(4) 0.0264(17) Uani 1 1 d . A .
C64 C 0.5347(5) 0.8763(5) 0.1897(4) 0.033(2) Uani 1 1 d . . .
C65 C 0.5099(5) 0.9534(5) 0.2075(4) 0.0310(19) Uani 1 1 d . A .
C66 C 0.4229(5) 0.9655(5) 0.1788(4) 0.036(2) Uani 1 1 d . . .
H66A H 0.4045 1.0166 0.1905 0.044 Uiso 1 1 calc R A .
C67 C 0.3621(5) 0.9082(4) 0.1345(4) 0.035(2) Uani 1 1 d . A .
C68 C 0.3881(5) 0.8323(4) 0.1207(4) 0.0326(19) Uani 1 1 d . . .
H68A H 0.3466 0.7905 0.0928 0.039 Uiso 1 1 calc R A .
C69 C 0.5746(6) 0.7748(4) 0.0466(3) 0.0312(19) Uani 1 1 d . . .
H69A H 0.5336 0.7388 0.0104 0.037 Uiso 0.501(4) 1 calc PR A 1
H69B H 0.5433 0.8218 0.0579 0.037 Uiso 0.501(4) 1 calc PR A 1
H69C H 0.5095 0.7712 0.0282 0.037 Uiso 0.499(4) 1 calc PR A 2
H69D H 0.6023 0.7443 0.0144 0.037 Uiso 0.499(4) 1 calc PR A 2
C70 C 0.6452(8) 0.8019(8) 0.0259(6) 0.016(2) Uani 0.501(4) 1 d PU A 1
C71 C 0.7148(8) 0.8593(8) 0.0641(6) 0.011(2) Uani 0.501(4) 1 d PU A 1
C72 C 0.7791(8) 0.9026(7) 0.0380(6) 0.014(2) Uani 0.501(4) 1 d PU A 1
C73 C 0.7770(9) 0.8792(8) -0.0281(6) 0.015(2) Uani 0.501(4) 1 d PU A 1
H73A H 0.8208 0.9059 -0.0468 0.018 Uiso 0.501(4) 1 calc PR A 1
C74 C 0.7111(16) 0.8171(14) -0.0660(9) 0.027(3) Uani 0.501(4) 1 d PU A 1
C75 C 0.6440(9) 0.7831(8) -0.0396(6) 0.015(2) Uani 0.501(4) 1 d PU A 1
H75A H 0.5957 0.7459 -0.0659 0.018 Uiso 0.501(4) 1 calc PR A 1
C76 C 0.9110(4) 0.6544(4) 0.0529(3) 0.0165(14) Uani 1 1 d . . .
C77 C 1.0702(5) 0.6405(4) 0.0347(3) 0.0227(16) Uani 1 1 d . . .
H77A H 1.1058 0.6119 0.0061 0.027 Uiso 1 1 calc R A .
C78 C 1.0432(4) 0.6673(4) 0.1449(3) 0.0242(16) Uani 1 1 d . . .
H78A H 1.0612 0.6559 0.1885 0.029 Uiso 1 1 calc R A .
C79 C 1.0329(5) 0.7750(4) 0.0793(4) 0.0269(17) Uani 1 1 d . . .
H79A H 1.0450 0.8345 0.0802 0.032 Uiso 1 1 calc R A .
C80 C 0.9690(5) 0.6116(4) 0.0099(3) 0.0212(15) Uani 1 1 d . A .
H80A H 0.9567 0.5525 0.0078 0.025 Uiso 1 1 calc R . .
H80B H 0.9517 0.6228 -0.0333 0.025 Uiso 1 1 calc R . .
C81 C 0.9321(4) 0.7463(4) 0.0549(4) 0.0216(16) Uani 1 1 d . A .
H81A H 0.9140 0.7585 0.0121 0.026 Uiso 1 1 calc R . .
H81B H 0.8969 0.7755 0.0829 0.026 Uiso 1 1 calc R . .
C82 C 1.0983(4) 0.6232(4) 0.1011(4) 0.0248(17) Uani 1 1 d . A .
H82A H 1.1636 0.6420 0.1168 0.030 Uiso 1 1 calc R . .
H82B H 1.0873 0.5643 0.1004 0.030 Uiso 1 1 calc R . .
C83 C 1.0598(5) 0.7585(4) 0.1464(4) 0.0289(18) Uani 1 1 d . A .
H83A H 1.0236 0.7865 0.1741 0.035 Uiso 1 1 calc R . .
H83B H 1.1245 0.7793 0.1633 0.035 Uiso 1 1 calc R . .
C84 C 0.9416(4) 0.6358(4) 0.1194(3) 0.0217(15) Uani 1 1 d . A .
H84A H 0.9309 0.5767 0.1179 0.026 Uiso 1 1 calc R . .
H84B H 0.9054 0.6616 0.1483 0.026 Uiso 1 1 calc R . .
C85 C 1.0888(5) 0.7320(4) 0.0364(4) 0.0280(18) Uani 1 1 d . A .
H85A H 1.1539 0.7516 0.0524 0.034 Uiso 1 1 calc R . .
H85B H 1.0723 0.7439 -0.0068 0.034 Uiso 1 1 calc R . .
C86 C 0.6592(5) 0.4897(5) -0.1176(3) 0.0314(18) Uani 1 1 d . . .
H86A H 0.5934 0.4841 -0.1314 0.047 Uiso 1 1 calc R A .
H86B H 0.6772 0.4366 -0.1133 0.047 Uiso 1 1 calc R . .
H86C H 0.6887 0.5116 -0.1490 0.047 Uiso 1 1 calc R . .
C87 C 0.5731(5) 1.0225(4) 0.2538(4) 0.0247(16) Uani 1 1 d . . .
C88 C 0.7114(5) 1.1259(4) 0.2662(4) 0.0301(18) Uani 1 1 d . . .
H88A H 0.7595 1.1465 0.2444 0.036 Uiso 1 1 calc R A .
C89 C 0.6842(5) 1.0637(4) 0.3586(4) 0.0310(18) Uani 1 1 d . . .
H89A H 0.7142 1.0437 0.3965 0.037 Uiso 1 1 calc R A .
C90 C 0.5869(5) 1.1627(4) 0.3210(4) 0.0295(18) Uani 1 1 d . . .
H90A H 0.5525 1.2074 0.3343 0.035 Uiso 1 1 calc R A .
C91 C 0.6473(5) 1.0563(5) 0.2211(4) 0.0313(18) Uani 1 1 d . A .
H91A H 0.6821 1.0127 0.2076 0.038 Uiso 1 1 calc R . .
H91B H 0.6190 1.0759 0.1831 0.038 Uiso 1 1 calc R . .
C92 C 0.5218(5) 1.0939(4) 0.2754(4) 0.0315(18) Uani 1 1 d . A .
H92A H 0.4932 1.1146 0.2380 0.038 Uiso 1 1 calc R . .
H92B H 0.4734 1.0741 0.2965 0.038 Uiso 1 1 calc R . .
C93 C 0.7549(5) 1.0948(5) 0.3238(4) 0.0351(19) Uani 1 1 d . A .
H93A H 0.7980 1.1389 0.3524 0.042 Uiso 1 1 calc R . .
H93B H 0.7893 1.0507 0.3107 0.042 Uiso 1 1 calc R . .
C94 C 0.6317(6) 1.1323(5) 0.3789(4) 0.0351(19) Uani 1 1 d . A .
H94A H 0.5850 1.1125 0.4015 0.042 Uiso 1 1 calc R . .
H94B H 0.6734 1.1770 0.4079 0.042 Uiso 1 1 calc R . .
C95 C 0.6178(5) 0.9940(5) 0.3140(4) 0.035(2) Uani 1 1 d . A .
H95A H 0.6508 0.9484 0.3022 0.042 Uiso 1 1 calc R . .
H95B H 0.5704 0.9746 0.3361 0.042 Uiso 1 1 calc R . .
C96 C 0.6593(5) 1.1944(4) 0.2863(4) 0.0307(18) Uani 1 1 d . A .
H96A H 0.6302 1.2146 0.2488 0.037 Uiso 1 1 calc R . .
H96B H 0.7012 1.2396 0.3145 0.037 Uiso 1 1 calc R . .
C97 C 0.2699(5) 0.9273(5) 0.1056(5) 0.050(3) Uani 1 1 d . . .
H97A H 0.2699 0.9859 0.1132 0.075 Uiso 1 1 calc R A .
H97B H 0.2234 0.9015 0.1249 0.075 Uiso 1 1 calc R . .
H97C H 0.2569 0.9067 0.0601 0.075 Uiso 1 1 calc R . .
C98 C 0.8477(9) 0.9745(8) 0.0774(6) 0.011(2) Uani 0.501(4) 1 d PU A 1
C99 C 0.9705(10) 1.0897(10) 0.0764(8) 0.019(3) Uani 0.501(4) 1 d PU A 1
H99A H 1.0073 1.1148 0.0490 0.023 Uiso 0.501(4) 1 calc PR A 1
C100 C 0.9772(10) 1.0241(9) 0.1729(8) 0.019(3) Uani 0.501(4) 1 d PU A 1
H10A H 1.0178 1.0069 0.2081 0.023 Uiso 0.501(4) 1 calc PR A 1
C101 C 0.8559(9) 1.1128(8) 0.1453(6) 0.018(2) Uani 0.501(4) 1 d PU A 1
H10B H 0.8195 1.1535 0.1628 0.021 Uiso 0.501(4) 1 calc PR A 1
C102 C 0.9065(8) 1.0137(8) 0.0367(6) 0.016(2) Uani 0.501(4) 1 d PU A 1
H10C H 0.8671 1.0295 0.0009 0.019 Uiso 0.501(4) 1 calc PR A 1
H10D H 0.9432 0.9740 0.0193 0.019 Uiso 0.501(4) 1 calc PR A 1
C103 C 0.7933(10) 1.0392(8) 0.1056(6) 0.015(2) Uani 0.501(4) 1 d PU A 1
H10E H 0.7529 1.0563 0.0708 0.018 Uiso 0.501(4) 1 calc PR A 1
H10F H 0.7551 1.0152 0.1321 0.018 Uiso 0.501(4) 1 calc PR A 1
C104 C 1.0341(9) 1.0617(9) 0.1299(7) 0.021(3) Uani 0.501(4) 1 d PU A 1
H10G H 1.0691 1.0212 0.1116 0.025 Uiso 0.501(4) 1 calc PR A 1
H10H H 1.0773 1.1083 0.1551 0.025 Uiso 0.501(4) 1 calc PR A 1
C105 C 0.9197(10) 1.0864(9) 0.2002(7) 0.023(3) Uani 0.501(4) 1 d PU A 1
H10I H 0.9601 1.1342 0.2262 0.028 Uiso 0.501(4) 1 calc PR A 1
H10J H 0.8832 1.0619 0.2275 0.028 Uiso 0.501(4) 1 calc PR A 1
C106 C 0.9118(8) 0.9502(7) 0.1329(6) 0.016(2) Uani 0.501(4) 1 d PU A 1
H10K H 0.8753 0.9256 0.1601 0.020 Uiso 0.501(4) 1 calc PR A 1
H10L H 0.9474 0.9092 0.1159 0.020 Uiso 0.501(4) 1 calc PR A 1
C107 C 0.9149(11) 1.1501(9) 0.1033(7) 0.018(3) Uani 0.501(4) 1 d PU A 1
H10M H 0.8755 1.1677 0.0683 0.022 Uiso 0.501(4) 1 calc PR A 1
H10N H 0.9556 1.1982 0.1285 0.022 Uiso 0.501(4) 1 calc PR A 1
C108 C 0.7048(14) 0.7950(13) -0.1394(9) 0.045(5) Uani 0.501(4) 1 d PU A 1
H10O H 0.7531 0.7634 -0.1480 0.067 Uiso 0.501(4) 1 calc PR A 1
H10P H 0.7113 0.8447 -0.1569 0.067 Uiso 0.501(4) 1 calc PR A 1
H10Q H 0.6459 0.7631 -0.1591 0.067 Uiso 0.501(4) 1 calc PR A 1
O106 O 0.7554(6) 0.8539(6) 0.1169(4) 0.0116(17) Uani 0.499(4) 1 d PU A 2
C170 C 0.6171(9) 0.8670(7) 0.0561(6) 0.014(2) Uani 0.499(4) 1 d PU A 2
C171 C 0.7036(9) 0.9022(9) 0.0870(7) 0.0162(18) Uani 0.499(4) 1 d PU A 2
C172 C 0.7361(9) 0.9818(8) 0.0807(6) 0.0167(18) Uani 0.499(4) 1 d PU A 2
C173 C 0.6746(9) 1.0259(8) 0.0519(6) 0.017(2) Uani 0.499(4) 1 d PU A 2
H17A H 0.6948 1.0803 0.0497 0.021 Uiso 0.499(4) 1 calc PR A 2
C174 C 0.5840(9) 0.9943(8) 0.0259(6) 0.017(2) Uani 0.499(4) 1 d PU . 2
C175 C 0.5558(9) 0.9131(7) 0.0271(6) 0.016(2) Uani 0.499(4) 1 d PU A 2
H17C H 0.4955 0.8893 0.0084 0.019 Uiso 0.499(4) 1 calc PR A 2
C198 C 0.8355(10) 1.0173(9) 0.1039(7) 0.0157(17) Uani 0.499(4) 1 d PU A 2
C199 C 0.9688(10) 1.0528(10) 0.1975(8) 0.019(2) Uani 0.499(4) 1 d PU A 2
H19B H 0.9890 1.0501 0.2431 0.023 Uiso 0.499(4) 1 calc PR A 2
C200 C 0.9965(9) 1.0074(8) 0.0896(7) 0.0195(19) Uani 0.499(4) 1 d PU A 2
H20A H 1.0341 0.9762 0.0642 0.023 Uiso 0.499(4) 1 calc PR A 2
C201 C 0.9517(10) 1.1458(9) 0.1199(8) 0.017(2) Uani 0.499(4) 1 d PU A 2
H20B H 0.9597 1.2033 0.1139 0.021 Uiso 0.499(4) 1 calc PR A 2
C202 C 0.8690(8) 1.0167(8) 0.1767(6) 0.018(2) Uani 0.499(4) 1 d PU A 2
H20C H 0.8323 1.0484 0.2017 0.021 Uiso 0.499(4) 1 calc PR A 2
H20D H 0.8610 0.9605 0.1844 0.021 Uiso 0.499(4) 1 calc PR A 2
C203 C 0.8519(9) 1.1077(8) 0.0963(7) 0.017(2) Uani 0.499(4) 1 d PU A 2
H20E H 0.8335 1.1113 0.0512 0.020 Uiso 0.499(4) 1 calc PR A 2
H20F H 0.8134 1.1389 0.1201 0.020 Uiso 0.499(4) 1 calc PR A 2
C204 C 1.0283(10) 1.0044(8) 0.1583(7) 0.020(2) Uani 0.499(4) 1 d PU A 2
H20G H 1.0926 1.0284 0.1720 0.024 Uiso 0.499(4) 1 calc PR A 2
H20H H 1.0227 0.9477 0.1648 0.024 Uiso 0.499(4) 1 calc PR A 2
C205 C 1.0092(10) 1.0956(10) 0.0805(8) 0.019(2) Uani 0.499(4) 1 d PU A 2
H20I H 0.9902 1.0982 0.0353 0.023 Uiso 0.499(4) 1 calc PR A 2
H20J H 1.0738 1.1186 0.0940 0.023 Uiso 0.499(4) 1 calc PR A 2
C206 C 0.8966(10) 0.9706(8) 0.0665(7) 0.019(2) Uani 0.499(4) 1 d PU A 2
H20K H 0.8891 0.9133 0.0717 0.023 Uiso 0.499(4) 1 calc PR A 2
H20L H 0.8782 0.9723 0.0211 0.023 Uiso 0.499(4) 1 calc PR A 2
C207 C 0.9823(9) 1.1410(8) 0.1895(6) 0.020(2) Uani 0.499(4) 1 d PU A 2
H20M H 1.0469 1.1640 0.2039 0.024 Uiso 0.499(4) 1 calc PR A 2
H20N H 0.9465 1.1728 0.2154 0.024 Uiso 0.499(4) 1 calc PR A 2
C208 C 0.5184(11) 1.0446(9) -0.0042(8) 0.034(4) Uani 0.499(4) 1 d P A 2
H20O H 0.5174 1.0938 0.0259 0.051 Uiso 0.499(4) 1 calc PR A 2
H20P H 0.4577 1.0134 -0.0161 0.051 Uiso 0.499(4) 1 calc PR A 2
H20Q H 0.5374 1.0594 -0.0419 0.051 Uiso 0.499(4) 1 calc PR A 2
N3 N 0.8799(4) 0.9084(3) 0.3082(3) 0.0217(13) Uani 1 1 d . . .
C109 C 0.9612(5) 0.9022(5) 0.2920(4) 0.036(2) Uani 1 1 d . A .
H10R H 0.9654 0.8890 0.2489 0.043 Uiso 1 1 calc R . .
C110 C 1.0377(6) 0.9150(6) 0.3383(5) 0.049(3) Uani 1 1 d . . .
H11A H 1.0954 0.9125 0.3275 0.059 Uiso 1 1 calc R A .
C111 C 1.0299(7) 0.9319(6) 0.4019(5) 0.058(3) Uani 1 1 d . A .
H11B H 1.0819 0.9413 0.4347 0.070 Uiso 1 1 calc R . .
C112 C 0.9464(6) 0.9344(5) 0.4151(4) 0.045(2) Uani 1 1 d . . .
H11C H 0.9400 0.9442 0.4579 0.054 Uiso 1 1 calc R A .
C113 C 0.8713(5) 0.9234(5) 0.3689(4) 0.0300(18) Uani 1 1 d . A .
H11D H 0.8134 0.9262 0.3793 0.036 Uiso 1 1 calc R . .
C114 C 0.8923(8) 0.3322(7) 0.3566(5) 0.074(3) Uani 1 1 d DU . .
H11E H 0.8898 0.2909 0.3193 0.111 Uiso 1 1 calc R . .
H11F H 0.9555 0.3501 0.3777 0.111 Uiso 1 1 calc R . .
H11G H 0.8649 0.3783 0.3437 0.111 Uiso 1 1 calc R . .
O10 O 0.8440(5) 0.2991(4) 0.3989(3) 0.0666(19) Uani 1 1 d DU . .
C115 C 0.8396(7) 0.3585(5) 0.4502(4) 0.052(2) Uani 1 1 d DU . .
H11H H 0.8149 0.4048 0.4343 0.062 Uiso 1 1 calc R . .
H11I H 0.9014 0.3781 0.4749 0.062 Uiso 1 1 calc R . .
C116 C 0.7807(7) 0.3271(6) 0.4932(5) 0.063(2) Uani 1 1 d DU . .
H11J H 0.7759 0.3719 0.5268 0.075 Uiso 1 1 calc R . .
H11K H 0.7191 0.3062 0.4685 0.075 Uiso 1 1 calc R . .
O11 O 0.8168(5) 0.2665(5) 0.5199(4) 0.074(2) Uani 1 1 d DU . .
C117 C 0.7645(7) 0.2340(9) 0.5604(6) 0.090(4) Uani 1 1 d DU . .
H11L H 0.7902 0.1876 0.5742 0.135 Uiso 1 1 calc R . .
H11M H 0.7021 0.2165 0.5376 0.135 Uiso 1 1 calc R . .
H11N H 0.7652 0.2754 0.5972 0.135 Uiso 1 1 calc R . .
C118 C 1.2779(14) 0.6830(13) 0.2706(12) 0.232(8) Uani 1 1 d DU . .
H11O H 1.2891 0.6517 0.3046 0.349 Uiso 1 1 calc R . .
H11P H 1.3290 0.6844 0.2488 0.349 Uiso 1 1 calc R . .
H11Q H 1.2225 0.6577 0.2406 0.349 Uiso 1 1 calc R . .
O12 O 1.2678(9) 0.7622(12) 0.2963(8) 0.222(6) Uani 1 1 d DU . .
C119 C 1.3239(12) 0.8243(13) 0.2806(11) 0.224(6) Uani 1 1 d DU . .
H11R H 1.3030 0.8274 0.2357 0.269 Uiso 1 1 calc R . .
H11S H 1.3862 0.8106 0.2855 0.269 Uiso 1 1 calc R . .
C120 C 1.3255(10) 0.9098(13) 0.3220(11) 0.230(6) Uani 1 1 d DU . .
H12B H 1.3431 0.9058 0.3670 0.276 Uiso 1 1 calc R . .
H12C H 1.3724 0.9485 0.3122 0.276 Uiso 1 1 calc R . .
O13 O 1.2442(8) 0.9400(12) 0.3131(8) 0.236(6) Uani 1 1 d DU . .
C121 C 1.2352(13) 1.0095(15) 0.2843(13) 0.243(8) Uani 1 1 d DU . .
H12D H 1.1831 1.0340 0.2952 0.364 Uiso 1 1 calc R . .
H12E H 1.2263 0.9936 0.2384 0.364 Uiso 1 1 calc R . .
H12F H 1.2902 1.0488 0.2995 0.364 Uiso 1 1 calc R . .
C122 C 0.7951(14) 0.7858(15) -0.3148(9) 0.076(6) Uani 0.499(4) 1 d PDU A 2
H12G H 0.8462 0.7575 -0.3223 0.114 Uiso 0.499(4) 1 calc PR A 2
H12H H 0.8133 0.8442 -0.3095 0.114 Uiso 0.499(4) 1 calc PR A 2
H12I H 0.7446 0.7685 -0.3508 0.114 Uiso 0.499(4) 1 calc PR A 2
O14 O 0.7679(10) 0.7675(10) -0.2596(7) 0.078(4) Uani 0.499(4) 1 d PDU A 2
C123 C 0.7145(14) 0.8236(13) -0.2387(8) 0.080(5) Uani 0.499(4) 1 d PDU A 2
H12J H 0.6620 0.8231 -0.2729 0.096 Uiso 0.499(4) 1 calc PR A 2
H12K H 0.7500 0.8781 -0.2296 0.096 Uiso 0.499(4) 1 calc PR A 2
C124 C 0.6795(13) 0.8076(17) -0.1791(8) 0.092(5) Uani 0.499(4) 1 d PDU A 2
H12L H 0.6329 0.8426 -0.1715 0.110 Uiso 0.499(4) 1 calc PR A 2
H12M H 0.6514 0.7506 -0.1855 0.110 Uiso 0.499(4) 1 calc PR A 2
O15 O 0.7488(13) 0.8231(14) -0.1283(8) 0.104(5) Uani 0.499(4) 1 d PDU A 2
C125 C 0.718(3) 0.818(3) -0.0709(12) 0.119(10) Uani 0.499(4) 1 d PDU A 2
H12N H 0.7580 0.8568 -0.0364 0.178 Uiso 0.499(4) 1 calc PR A 2
H12O H 0.7198 0.7634 -0.0619 0.178 Uiso 0.499(4) 1 calc PR A 2
H12P H 0.6563 0.8309 -0.0749 0.178 Uiso 0.499(4) 1 calc PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
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_3
O8 U1 O1 94.11(18) .
O8 U1 O2 94.20(18) .
O1 U1 O2 151.66(17) .
O8 U1 O3 170.42(18) .
O1 U1 O3 79.59(17) .
O2 U1 O3 88.22(18) .
O8 U1 O7 75.19(17) .
O1 U1 O7 109.24(17) .
O2 U1 O7 99.08(17) .
O3 U1 O7 113.61(16) .
O8 U1 N1 91.80(18) .
O1 U1 N1 76.24(18) .
O2 U1 N1 76.46(18) .
O3 U1 N1 79.73(17) .
O7 U1 N1 166.03(17) .
O8 U1 U2 40.61(13) .
O1 U1 U2 104.20(11) .
O2 U1 U2 99.71(12) .
O3 U1 U2 147.92(12) .
O7 U1 U2 34.61(11) .
N1 U1 U2 132.32(12) .
O7 U2 O6 157.7(3) .
O7 U2 O4 91.40(17) .
O6 U2 O4 90.1(3) .
O7 U2 O5 91.9(2) .
O6 U2 O5 75.1(3) .
O4 U2 O5 146.80(19) .
O7 U2 O106 161.8(3) .
O6 U2 O106 19.1(2) .
O4 U2 O106 74.3(3) .
O5 U2 O106 94.2(3) .
O7 U2 O8 70.35(16) .
O6 U2 O8 131.8(3) .
O4 U2 O8 81.06(17) .
O5 U2 O8 130.82(19) .
O106 U2 O8 117.0(3) .
O7 U2 O9 113.01(17) .
O6 U2 O9 82.2(3) .
O4 U2 O9 130.75(16) .
O5 U2 O9 77.29(17) .
O106 U2 O9 85.0(3) .
O8 U2 O9 69.34(15) .
O7 U2 N2 83.49(17) .
O6 U2 N2 75.6(3) .
O4 U2 N2 73.37(17) .
O5 U2 N2 74.22(18) .
O106 U2 N2 81.7(3) .
O8 U2 N2 142.76(16) .
O9 U2 N2 147.49(16) .
O7 U2 U1 36.89(12) .
O6 U2 U1 164.9(2) .
O4 U2 U1 84.12(12) .
O5 U2 U1 116.69(16) .
O106 U2 U1 147.3(3) .
O8 U2 U1 33.49(11) .
O9 U2 U1 91.03(10) .
N2 U2 U1 115.63(11) .
C3 O1 U1 144.6(4) .
C10 O2 U1 146.9(4) .
C17 O3 U1 125.3(4) .
C57 O4 U2 148.9(4) .
C64 O5 U2 146.4(5) .
C71 O6 U2 129.8(8) .
U2 O7 U1 108.50(18) .
U1 O8 U2 105.90(19) .
N3 O9 U2 133.6(4) .
C15 N1 C8 112.0(5) .
C15 N1 C1 110.6(5) .
C8 N1 C1 104.4(5) .
C15 N1 U1 113.6(4) .
C8 N1 U1 108.3(4) .
C1 N1 U1 107.4(4) .
C55 N2 C69 109.8(5) .
C55 N2 C62 104.7(5) .
C69 N2 C62 111.4(5) .
C55 N2 U2 109.5(4) .
C69 N2 U2 113.1(4) .
C62 N2 U2 107.9(4) .
C2 C1 N1 116.5(5) .
C2 C1 H1A 108.2 .
N1 C1 H1A 108.2 .
C2 C1 H1B 108.2 .
N1 C1 H1B 108.2 .
H1A C1 H1B 107.3 .
C7 C2 C3 119.3(6) .
C7 C2 C1 119.2(6) .
C3 C2 C1 121.3(6) .
O1 C3 C2 116.6(6) .
O1 C3 C4 122.0(6) .
C2 C3 C4 121.4(6) .
C5 C4 C3 116.5(6) .
C5 C4 C22 121.1(6) .
C3 C4 C22 122.4(6) .
C6 C5 C4 123.4(7) .
C6 C5 H5A 118.3 .
C4 C5 H5A 118.3 .
C7 C6 C5 118.3(7) .
C7 C6 C32 121.6(7) .
C5 C6 C32 120.2(7) .
C6 C7 C2 121.0(6) .
C6 C7 H7A 119.5 .
C2 C7 H7A 119.5 .
N1 C8 C9 119.1(5) .
N1 C8 H8A 107.5 .
C9 C8 H8A 107.5 .
N1 C8 H8B 107.5 .
C9 C8 H8B 107.5 .
H8A C8 H8B 107.0 .
C14 C9 C10 120.6(6) .
C14 C9 C8 118.0(6) .
C10 C9 C8 120.9(6) .
O2 C10 C11 123.1(6) .
O2 C10 C9 116.7(6) .
C11 C10 C9 120.2(7) .
C12 C11 C10 117.1(6) .
C12 C11 C33 119.1(6) .
C10 C11 C33 123.7(7) .
C13 C12 C11 123.4(7) .
C13 C12 H12A 118.3 .
C11 C12 H12A 118.3 .
C14 C13 C12 118.2(7) .
C14 C13 C43 121.1(7) .
C12 C13 C43 120.7(7) .
C13 C14 C9 120.3(6) .
C13 C14 H14A 119.8 .
C9 C14 H14A 119.8 .
C16 C15 N1 117.2(5) .
C16 C15 H15A 108.0 .
N1 C15 H15A 108.0 .
C16 C15 H15B 108.0 .
N1 C15 H15B 108.0 .
H15A C15 H15B 107.2 .
C17 C16 C21 117.5(6) .
C17 C16 C15 124.0(6) .
C21 C16 C15 118.4(6) .
O3 C17 C16 116.7(6) .
O3 C17 C18 120.4(6) .
C16 C17 C18 122.9(6) .
C19 C18 C17 116.4(6) .
C19 C18 C44 121.7(6) .
C17 C18 C44 121.8(6) .
C20 C19 C18 123.4(6) .
C20 C19 H19A 118.3 .
C18 C19 H19A 118.3 .
C21 C20 C19 117.9(7) .
C21 C20 C54 120.8(7) .
C19 C20 C54 121.2(7) .
C20 C21 C16 121.4(7) .
C20 C21 H21A 119.3 .
C16 C21 H21A 119.3 .
C30 C22 C27 107.7(5) .
C30 C22 C4 111.2(5) .
C27 C22 C4 111.9(5) .
C30 C22 C26 107.4(5) .
C27 C22 C26 109.2(5) .
C4 C22 C26 109.3(5) .
C31 C23 C26 108.9(5) .
C31 C23 C28 108.4(6) .
C26 C23 C28 110.2(5) .
C31 C23 H23A 109.8 .
C26 C23 H23A 109.8 .
C28 C23 H23A 109.8 .
C28 C24 C29 109.3(6) .
C28 C24 C30 109.9(6) .
C29 C24 C30 109.6(5) .
C28 C24 H24A 109.4 .
C29 C24 H24A 109.4 .
C30 C24 H24A 109.4 .
C27 C25 C31 109.5(6) .
C27 C25 C29 109.2(6) .
C31 C25 C29 109.7(5) .
C27 C25 H25A 109.5 .
C31 C25 H25A 109.5 .
C29 C25 H25A 109.5 .
C23 C26 C22 110.8(5) .
C23 C26 H26A 109.5 .
C22 C26 H26A 109.5 .
C23 C26 H26B 109.5 .
C22 C26 H26B 109.5 .
H26A C26 H26B 108.1 .
C25 C27 C22 110.9(5) .
C25 C27 H27A 109.5 .
C22 C27 H27A 109.5 .
C25 C27 H27B 109.5 .
C22 C27 H27B 109.5 .
H27A C27 H27B 108.1 .
C24 C28 C23 109.2(5) .
C24 C28 H28A 109.8 .
C23 C28 H28A 109.8 .
C24 C28 H28B 109.8 .
C23 C28 H28B 109.8 .
H28A C28 H28B 108.3 .
C24 C29 C25 108.9(6) .
C24 C29 H29A 109.9 .
C25 C29 H29A 109.9 .
C24 C29 H29B 109.9 .
C25 C29 H29B 109.9 .
H29A C29 H29B 108.3 .
C22 C30 C24 111.4(5) .
C22 C30 H30A 109.3 .
C24 C30 H30A 109.3 .
C22 C30 H30B 109.3 .
C24 C30 H30B 109.3 .
H30A C30 H30B 108.0 .
C25 C31 C23 110.1(5) .
C25 C31 H31A 109.6 .
C23 C31 H31A 109.6 .
C25 C31 H31B 109.6 .
C23 C31 H31B 109.6 .
H31A C31 H31B 108.1 .
C6 C32 H32A 109.5 .
C6 C32 H32B 109.5 .
H32A C32 H32B 109.5 .
C6 C32 H32C 109.5 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C11 C33 C37 113.6(6) .
C11 C33 C38 113.5(6) .
C37 C33 C38 106.1(6) .
C11 C33 C41 107.5(6) .
C37 C33 C41 107.2(6) .
C38 C33 C41 108.7(6) .
C42 C34 C37 110.3(7) .
C42 C34 C39 110.0(7) .
C37 C34 C39 108.5(7) .
C42 C34 H34A 109.4 .
C37 C34 H34A 109.4 .
C39 C34 H34A 109.4 .
C40 C35 C39 109.7(6) .
C40 C35 C41 110.6(6) .
C39 C35 C41 109.9(6) .
C40 C35 H35A 108.9 .
C39 C35 H35A 108.9 .
C41 C35 H35A 108.9 .
C40 C36 C42 110.6(7) .
C40 C36 C38 109.5(6) .
C42 C36 C38 108.5(7) .
C40 C36 H36A 109.4 .
C42 C36 H36A 109.4 .
C38 C36 H36A 109.4 .
C34 C37 C33 112.5(7) .
C34 C37 H37A 109.1 .
C33 C37 H37A 109.1 .
C34 C37 H37B 109.1 .
C33 C37 H37B 109.1 .
H37A C37 H37B 107.8 .
C36 C38 C33 111.7(6) .
C36 C38 H38A 109.3 .
C33 C38 H38A 109.3 .
C36 C38 H38B 109.3 .
C33 C38 H38B 109.3 .
H38A C38 H38B 107.9 .
C35 C39 C34 108.7(6) .
C35 C39 H39A 110.0 .
C34 C39 H39A 110.0 .
C35 C39 H39B 110.0 .
C34 C39 H39B 110.0 .
H39A C39 H39B 108.3 .
C35 C40 C36 109.3(7) .
C35 C40 H40A 109.8 .
C36 C40 H40A 109.8 .
C35 C40 H40B 109.8 .
C36 C40 H40B 109.8 .
H40A C40 H40B 108.3 .
C35 C41 C33 110.1(6) .
C35 C41 H41A 109.6 .
C33 C41 H41A 109.6 .
C35 C41 H41B 109.6 .
C33 C41 H41B 109.6 .
H41A C41 H41B 108.2 .
C34 C42 C36 108.6(6) .
C34 C42 H42A 110.0 .
C36 C42 H42A 110.0 .
C34 C42 H42B 110.0 .
C36 C42 H42B 110.0 .
H42A C42 H42B 108.3 .
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 .
C18 C44 C52 110.6(6) .
C18 C44 C48 112.0(6) .
C52 C44 C48 106.9(5) .
C18 C44 C49 112.4(5) .
C52 C44 C49 108.8(6) .
C48 C44 C49 105.8(5) .
C48 C45 C50 108.9(6) .
C48 C45 C53 109.4(6) .
C50 C45 C53 108.0(6) .
C48 C45 H45A 110.2 .
C50 C45 H45A 110.2 .
C53 C45 H45A 110.2 .
C50 C46 C52 109.4(6) .
C50 C46 C51 108.6(6) .
C52 C46 C51 109.3(6) .
C50 C46 H46A 109.8 .
C52 C46 H46A 109.8 .
C51 C46 H46A 109.8 .
C51 C47 C49 110.0(6) .
C51 C47 C53 110.0(6) .
C49 C47 C53 108.9(6) .
C51 C47 H47A 109.3 .
C49 C47 H47A 109.3 .
C53 C47 H47A 109.3 .
C45 C48 C44 113.0(6) .
C45 C48 H48A 109.0 .
C44 C48 H48A 109.0 .
C45 C48 H48B 109.0 .
C44 C48 H48B 109.0 .
H48A C48 H48B 107.8 .
C47 C49 C44 111.7(5) .
C47 C49 H49A 109.3 .
C44 C49 H49A 109.3 .
C47 C49 H49B 109.3 .
C44 C49 H49B 109.3 .
H49A C49 H49B 107.9 .
C46 C50 C45 110.9(6) .
C46 C50 H50A 109.4 .
C45 C50 H50A 109.4 .
C46 C50 H50B 109.4 .
C45 C50 H50B 109.5 .
H50A C50 H50B 108.0 .
C47 C51 C46 109.7(6) .
C47 C51 H51A 109.7 .
C46 C51 H51A 109.7 .
C47 C51 H51B 109.7 .
C46 C51 H51B 109.7 .
H51A C51 H51B 108.2 .
C44 C52 C46 111.3(6) .
C44 C52 H52A 109.4 .
C46 C52 H52A 109.4 .
C44 C52 H52B 109.4 .
C46 C52 H52B 109.4 .
H52A C52 H52B 108.0 .
C47 C53 C45 109.5(6) .
C47 C53 H53A 109.8 .
C45 C53 H53A 109.8 .
C47 C53 H53B 109.8 .
C45 C53 H53B 109.8 .
H53A C53 H53B 108.2 .
C20 C54 H54A 109.5 .
C20 C54 H54B 109.5 .
H54A C54 H54B 109.5 .
C20 C54 H54C 109.5 .
H54A C54 H54C 109.5 .
H54B C54 H54C 109.5 .
C56 C55 N2 116.2(5) .
C56 C55 H55A 108.2 .
N2 C55 H55A 108.2 .
C56 C55 H55B 108.2 .
N2 C55 H55B 108.2 .
H55A C55 H55B 107.4 .
C61 C56 C57 119.4(6) .
C61 C56 C55 120.1(6) .
C57 C56 C55 120.4(6) .
O4 C57 C56 115.9(6) .
O4 C57 C58 123.2(6) .
C56 C57 C58 120.9(6) .
C59 C58 C57 115.9(6) .
C59 C58 C76 121.9(6) .
C57 C58 C76 122.1(6) .
C58 C59 C60 124.7(6) .
C58 C59 H59A 117.6 .
C60 C59 H59A 117.6 .
C61 C60 C59 117.9(7) .
C61 C60 C86 121.3(7) .
C59 C60 C86 120.9(7) .
C60 C61 C56 121.1(6) .
C60 C61 H61A 119.4 .
C56 C61 H61A 119.4 .
C63 C62 N2 114.7(6) .
C63 C62 H62A 108.6 .
N2 C62 H62A 108.6 .
C63 C62 H62B 108.6 .
N2 C62 H62B 108.6 .
H62A C62 H62B 107.6 .
C68 C63 C64 120.1(6) .
C68 C63 C62 120.2(7) .
C64 C63 C62 119.6(6) .
O5 C64 C63 115.7(6) .
O5 C64 C65 124.1(7) .
C63 C64 C65 120.2(6) .
C66 C65 C64 116.2(7) .
C66 C65 C87 120.4(6) .
C64 C65 C87 123.5(6) .
C67 C66 C65 124.9(7) .
C67 C66 H66A 117.6 .
C65 C66 H66A 117.6 .
C68 C67 C66 116.7(7) .
C68 C67 C97 122.2(7) .
C66 C67 C97 121.0(7) .
C67 C68 C63 121.8(7) .
C67 C68 H68A 119.1 .
C63 C68 H68A 119.1 .
C70 C69 N2 122.7(8) .
C70 C69 C170 54.3(8) .
N2 C69 C170 121.3(7) .
C70 C69 H69A 106.6 .
N2 C69 H69A 106.6 .
C170 C69 H69A 131.4 .
C70 C69 H69B 106.6 .
N2 C69 H69B 106.6 .
C170 C69 H69B 54.5 .
H69A C69 H69B 106.6 .
C70 C69 H69C 129.7 .
N2 C69 H69C 107.0 .
C170 C69 H69C 107.0 .
H69A C69 H69C 46.6 .
H69B C69 H69C 61.7 .
C70 C69 H69D 54.1 .
N2 C69 H69D 107.0 .
C170 C69 H69D 107.0 .
H69A C69 H69D 62.2 .
H69B C69 H69D 146.3 .
H69C C69 H69D 106.7 .
C69 C70 C71 122.0(11) .
C69 C70 C75 118.3(11) .
C71 C70 C75 118.8(11) .
O6 C71 C70 116.7(10) .
O6 C71 C72 121.9(11) .
C70 C71 C72 121.4(12) .
C71 C72 C73 117.3(11) .
C71 C72 C98 122.5(12) .
C73 C72 C98 120.1(10) .
C74 C73 C72 121.3(13) .
C74 C73 H73A 119.4 .
C72 C73 H73A 119.4 .
C75 C74 C73 118.9(16) .
C75 C74 C108 119.1(18) .
C73 C74 C108 121.4(18) .
C74 C75 C70 121.7(14) .
C74 C75 H75A 119.2 .
C70 C75 H75A 119.2 .
C58 C76 C84 111.3(5) .
C58 C76 C81 110.3(5) .
C84 C76 C81 109.2(6) .
C58 C76 C80 111.3(6) .
C84 C76 C80 107.0(5) .
C81 C76 C80 107.7(5) .
C82 C77 C80 110.2(5) .
C82 C77 C85 109.2(6) .
C80 C77 C85 108.9(6) .
C82 C77 H77A 109.5 .
C80 C77 H77A 109.5 .
C85 C77 H77A 109.5 .
C83 C78 C82 110.2(6) .
C83 C78 C84 109.4(6) .
C82 C78 C84 108.5(6) .
C83 C78 H78A 109.6 .
C82 C78 H78A 109.6 .
C84 C78 H78A 109.6 .
C81 C79 C85 110.7(6) .
C81 C79 C83 109.4(5) .
C85 C79 C83 110.0(6) .
C81 C79 H79A 108.9 .
C85 C79 H79A 108.9 .
C83 C79 H79A 108.9 .
C77 C80 C76 111.3(6) .
C77 C80 H80A 109.4 .
C76 C80 H80A 109.4 .
C77 C80 H80B 109.4 .
C76 C80 H80B 109.4 .
H80A C80 H80B 108.0 .
C79 C81 C76 110.3(5) .
C79 C81 H81A 109.6 .
C76 C81 H81A 109.6 .
C79 C81 H81B 109.6 .
C76 C81 H81B 109.6 .
H81A C81 H81B 108.1 .
C77 C82 C78 109.3(5) .
C77 C82 H82A 109.8 .
C78 C82 H82A 109.8 .
C77 C82 H82B 109.8 .
C78 C82 H82B 109.8 .
H82A C82 H82B 108.3 .
C79 C83 C78 109.0(6) .
C79 C83 H83A 109.9 .
C78 C83 H83A 109.9 .
C79 C83 H83B 109.9 .
C78 C83 H83B 109.9 .
H83A C83 H83B 108.3 .
C76 C84 C78 110.9(5) .
C76 C84 H84A 109.5 .
C78 C84 H84A 109.5 .
C76 C84 H84B 109.5 .
C78 C84 H84B 109.5 .
H84A C84 H84B 108.0 .
C79 C85 C77 109.0(5) .
C79 C85 H85A 109.9 .
C77 C85 H85A 109.9 .
C79 C85 H85B 109.9 .
C77 C85 H85B 109.9 .
H85A C85 H85B 108.3 .
C60 C86 H86A 109.5 .
C60 C86 H86B 109.5 .
H86A C86 H86B 109.5 .
C60 C86 H86C 109.5 .
H86A C86 H86C 109.5 .
H86B C86 H86C 109.5 .
C65 C87 C91 109.3(6) .
C65 C87 C95 111.6(6) .
C91 C87 C95 109.3(6) .
C65 C87 C92 112.0(6) .
C91 C87 C92 107.4(6) .
C95 C87 C92 107.1(6) .
C93 C88 C96 109.5(6) .
C93 C88 C91 108.9(6) .
C96 C88 C91 110.3(6) .
C93 C88 H88A 109.4 .
C96 C88 H88A 109.4 .
C91 C88 H88A 109.4 .
C93 C89 C94 109.1(6) .
C93 C89 C95 109.3(7) .
C94 C89 C95 109.1(6) .
C93 C89 H89A 109.8 .
C94 C89 H89A 109.8 .
C95 C89 H89A 109.8 .
C94 C90 C96 109.9(6) .
C94 C90 C92 110.4(6) .
C96 C90 C92 108.4(6) .
C94 C90 H90A 109.4 .
C96 C90 H90A 109.4 .
C92 C90 H90A 109.4 .
C88 C91 C87 110.5(6) .
C88 C91 H91A 109.5 .
C87 C91 H91A 109.5 .
C88 C91 H91B 109.5 .
C87 C91 H91B 109.5 .
H91A C91 H91B 108.1 .
C90 C92 C87 110.9(6) .
C90 C92 H92A 109.5 .
C87 C92 H92A 109.5 .
C90 C92 H92B 109.5 .
C87 C92 H92B 109.5 .
H92A C92 H92B 108.0 .
C88 C93 C89 111.0(6) .
C88 C93 H93A 109.4 .
C89 C93 H93A 109.4 .
C88 C93 H93B 109.4 .
C89 C93 H93B 109.4 .
H93A C93 H93B 108.0 .
C90 C94 C89 109.4(6) .
C90 C94 H94A 109.8 .
C89 C94 H94A 109.8 .
C90 C94 H94B 109.8 .
C89 C94 H94B 109.8 .
H94A C94 H94B 108.2 .
C87 C95 C89 110.7(6) .
C87 C95 H95A 109.5 .
C89 C95 H95A 109.5 .
C87 C95 H95B 109.5 .
C89 C95 H95B 109.5 .
H95A C95 H95B 108.1 .
C88 C96 C90 109.0(6) .
C88 C96 H96A 109.9 .
C90 C96 H96A 109.9 .
C88 C96 H96B 109.9 .
C90 C96 H96B 109.9 .
H96A C96 H96B 108.3 .
C67 C97 H97A 109.5 .
C67 C97 H97B 109.5 .
H97A C97 H97B 109.5 .
C67 C97 H97C 109.5 .
H97A C97 H97C 109.5 .
H97B C97 H97C 109.5 .
C102 C98 C72 111.8(11) .
C102 C98 C106 108.0(11) .
C72 C98 C106 112.8(10) .
C102 C98 C103 108.1(10) .
C72 C98 C103 107.8(10) .
C106 C98 C103 108.2(11) .
C107 C99 C104 110.8(13) .
C107 C99 C102 109.6(12) .
C104 C99 C102 107.8(12) .
C107 C99 H99A 109.5 .
C104 C99 H99A 109.5 .
C102 C99 H99A 109.5 .
C104 C100 C106 108.8(12) .
C104 C100 C105 110.0(11) .
C106 C100 C105 108.2(11) .
C104 C100 H10A 109.9 .
C106 C100 H10A 109.9 .
C105 C100 H10A 109.9 .
C103 C101 C107 108.8(11) .
C103 C101 C105 109.6(11) .
C107 C101 C105 108.4(11) .
C103 C101 H10B 110.0 .
C107 C101 H10B 110.0 .
C105 C101 H10B 110.0 .
C98 C102 C99 110.9(11) .
C98 C102 H10C 109.5 .
C99 C102 H10C 109.5 .
C98 C102 H10D 109.5 .
C99 C102 H10D 109.5 .
H10C C102 H10D 108.1 .
C101 C103 C98 111.5(11) .
C101 C103 H10E 109.3 .
C98 C103 H10E 109.3 .
C101 C103 H10F 109.3 .
C98 C103 H10F 109.3 .
H10E C103 H10F 108.0 .
C100 C104 C99 109.5(11) .
C100 C104 H10G 109.8 .
C99 C104 H10G 109.8 .
C100 C104 H10H 109.8 .
C99 C104 H10H 109.8 .
H10G C104 H10H 108.2 .
C100 C105 C101 109.9(11) .
C100 C105 H10I 109.7 .
C101 C105 H10I 109.7 .
C100 C105 H10J 109.7 .
C101 C105 H10J 109.7 .
H10I C105 H10J 108.2 .
C100 C106 C98 111.5(10) .
C100 C106 H10K 109.3 .
C98 C106 H10K 109.3 .
C100 C106 H10L 109.3 .
C98 C106 H10L 109.3 .
H10K C106 H10L 108.0 .
C99 C107 C101 110.9(12) .
C99 C107 H10M 109.5 .
C101 C107 H10M 109.5 .
C99 C107 H10N 109.5 .
C101 C107 H10N 109.5 .
H10M C107 H10N 108.0 .
C171 O106 U2 126.8(8) .
C171 C170 C175 120.9(12) .
C171 C170 C69 127.5(10) .
C175 C170 C69 111.7(10) .
O106 C171 C170 116.3(12) .
O106 C171 C172 123.8(12) .
C170 C171 C172 119.6(12) .
C173 C172 C171 117.7(12) .
C173 C172 C198 121.0(12) .
C171 C172 C198 121.4(11) .
C172 C173 C174 123.3(12) .
C172 C173 H17A 118.3 .
C174 C173 H17A 118.3 .
C175 C174 C173 118.0(11) .
C175 C174 C208 120.1(12) .
C173 C174 C208 121.9(12) .
C175 C174 C208 58.1(9) 2_675
C173 C174 C208 173.3(13) 2_675
C208 C174 C208 62.5(10) 2_675
C174 C175 C170 119.7(12) .
C174 C175 H17C 120.1 .
C170 C175 H17C 120.1 .
C172 C198 C206 111.2(12) .
C172 C198 C203 111.1(12) .
C206 C198 C203 107.8(11) .
C172 C198 C202 112.3(11) .
C206 C198 C202 108.3(11) .
C203 C198 C202 105.9(11) .
C207 C199 C202 110.7(12) .
C207 C199 C204 109.1(11) .
C202 C199 C204 110.7(13) .
C207 C199 H19B 108.8 .
C202 C199 H19B 108.8 .
C204 C199 H19B 108.8 .
C204 C200 C205 108.9(12) .
C204 C200 C206 111.5(11) .
C205 C200 C206 109.9(11) .
C204 C200 H20A 108.9 .
C205 C200 H20A 108.9 .
C206 C200 H20A 108.9 .
C207 C201 C203 110.4(11) .
C207 C201 C205 108.8(12) .
C203 C201 C205 107.2(12) .
C207 C201 H20B 110.1 .
C203 C201 H20B 110.1 .
C205 C201 H20B 110.1 .
C199 C202 C198 110.2(11) .
C199 C202 H20C 109.6 .
C198 C202 H20C 109.6 .
C199 C202 H20D 109.6 .
C198 C202 H20D 109.6 .
H20C C202 H20D 108.1 .
C201 C203 C198 112.4(11) .
C201 C203 H20E 109.1 .
C198 C203 H20E 109.1 .
C201 C203 H20F 109.1 .
C198 C203 H20F 109.1 .
H20E C203 H20F 107.8 .
C200 C204 C199 108.5(11) .
C200 C204 H20G 110.0 .
C199 C204 H20G 110.0 .
C200 C204 H20H 110.0 .
C199 C204 H20H 110.0 .
H20G C204 H20H 108.4 .
C200 C205 C201 109.9(12) .
C200 C205 H20I 109.7 .
C201 C205 H20I 109.7 .
C200 C205 H20J 109.7 .
C201 C205 H20J 109.7 .
H20I C205 H20J 108.2 .
C200 C206 C198 110.8(11) .
C200 C206 H20K 109.5 .
C198 C206 H20K 109.5 .
C200 C206 H20L 109.5 .
C198 C206 H20L 109.5 .
H20K C206 H20L 108.1 .
C199 C207 C201 109.1(12) .
C199 C207 H20M 109.9 .
C201 C207 H20M 109.9 .
C199 C207 H20N 109.9 .
C201 C207 H20N 109.9 .
H20M C207 H20N 108.3 .
C174 C208 H20O 109.5 .
C174 C208 H20P 109.5 .
H20O C208 H20P 109.5 .
C174 C208 H20Q 109.5 .
H20O C208 H20Q 109.5 .
H20P C208 H20Q 109.5 .
O9 N3 C113 118.2(6) .
O9 N3 C109 120.1(6) .
C113 N3 C109 121.7(7) .
N3 C109 C110 119.5(8) .
N3 C109 H10R 120.3 .
C110 C109 H10R 120.3 .
C109 C110 C111 119.5(8) .
C109 C110 H11A 120.3 .
C111 C110 H11A 120.3 .
C112 C111 C110 118.2(8) .
C112 C111 H11B 120.9 .
C110 C111 H11B 120.9 .
C111 C112 C113 121.9(9) .
C111 C112 H11C 119.1 .
C113 C112 H11C 119.1 .
N3 C113 C112 119.2(8) .
N3 C113 H11D 120.4 .
C112 C113 H11D 120.4 .
O10 C114 H11E 109.5 .
O10 C114 H11F 109.5 .
H11E C114 H11F 109.5 .
O10 C114 H11G 109.5 .
H11E C114 H11G 109.5 .
H11F C114 H11G 109.5 .
C115 O10 C114 110.8(8) .
O10 C115 C116 112.3(8) .
O10 C115 H11H 109.2 .
C116 C115 H11H 109.2 .
O10 C115 H11I 109.2 .
C116 C115 H11I 109.2 .
H11H C115 H11I 107.9 .
O11 C116 C115 110.7(8) .
O11 C116 H11J 109.5 .
C115 C116 H11J 109.5 .
O11 C116 H11K 109.5 .
C115 C116 H11K 109.5 .
H11J C116 H11K 108.1 .
C116 O11 C117 113.6(8) .
O11 C117 H11L 109.5 .
O11 C117 H11M 109.5 .
H11L C117 H11M 109.5 .
O11 C117 H11N 109.5 .
H11L C117 H11N 109.5 .
H11M C117 H11N 109.5 .
O12 C118 H11O 109.5 .
O12 C118 H11P 109.5 .
H11O C118 H11P 109.5 .
O12 C118 H11Q 109.5 .
H11O C118 H11Q 109.5 .
H11P C118 H11Q 109.5 .
C119 O12 C118 116.0(16) .
O12 C119 C120 113.6(15) .
O12 C119 H11R 108.8 .
C120 C119 H11R 108.8 .
O12 C119 H11S 108.8 .
C120 C119 H11S 108.8 .
H11R C119 H11S 107.7 .
O13 C120 C119 114.2(15) .
O13 C120 H12B 108.7 .
C119 C120 H12B 108.7 .
O13 C120 H12C 108.7 .
C119 C120 H12C 108.7 .
H12B C120 H12C 107.6 .
C120 O13 C121 120.6(16) .
O13 C121 H12D 109.5 .
O13 C121 H12E 109.5 .
H12D C121 H12E 109.5 .
O13 C121 H12F 109.5 .
H12D C121 H12F 109.5 .
H12E C121 H12F 109.5 .
O14 C122 H12G 109.5 .
O14 C122 H12H 109.5 .
H12G C122 H12H 109.5 .
O14 C122 H12I 109.5 .
H12G C122 H12I 109.5 .
H12H C122 H12I 109.5 .
C123 O14 C122 109.5(14) .
O14 C123 C124 113.5(15) .
O14 C123 H12J 108.9 .
C124 C123 H12J 108.9 .
O14 C123 H12K 108.9 .
C124 C123 H12K 108.9 .
H12J C123 H12K 107.7 .
O15 C124 C123 110.3(15) .
O15 C124 H12L 109.6 .
C123 C124 H12L 109.6 .
O15 C124 H12M 109.6 .
C123 C124 H12M 109.6 .
H12L C124 H12M 108.1 .
C124 O15 C125 112.3(19) .
O15 C125 H12N 109.5 .
O15 C125 H12O 109.5 .
H12N C125 H12O 109.5 .
O15 C125 H12P 109.5 .
H12N C125 H12P 109.5 .
H12O C125 H12P 109.5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O8 1.971(4) .
U1 O1 2.143(5) .
U1 O2 2.151(5) .
U1 O3 2.162(4) .
U1 O7 2.174(4) .
U1 N1 2.520(5) .
U1 U2 3.4346(4) .
U2 O7 2.057(4) .
U2 O6 2.109(8) .
U2 O4 2.149(5) .
U2 O5 2.155(5) .
U2 O106 2.189(9) .
U2 O8 2.325(5) .
U2 O9 2.417(5) .
U2 N2 2.565(5) .
O1 C3 1.356(7) .
O2 C10 1.359(8) .
O3 C17 1.354(7) .
O4 C57 1.352(8) .
O5 C64 1.353(8) .
O6 C71 1.361(15) .
O9 N3 1.334(7) .
N1 C15 1.500(8) .
N1 C8 1.505(9) .
N1 C1 1.519(8) .
N2 C55 1.502(8) .
N2 C69 1.503(8) .
N2 C62 1.513(8) .
C1 C2 1.495(9) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C7 1.391(9) .
C2 C3 1.398(9) .
C3 C4 1.406(9) .
C4 C5 1.392(9) .
C4 C22 1.543(9) .
C5 C6 1.390(10) .
C5 H5A 0.9500 .
C6 C7 1.383(11) .
C6 C32 1.529(10) .
C7 H7A 0.9500 .
C8 C9 1.515(9) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C14 1.391(10) .
C9 C10 1.404(9) .
C10 C11 1.401(10) .
C11 C12 1.397(10) .
C11 C33 1.538(9) .
C12 C13 1.392(10) .
C12 H12A 0.9500 .
C13 C14 1.385(10) .
C13 C43 1.516(10) .
C14 H14A 0.9500 .
C15 C16 1.485(9) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.390(9) .
C16 C21 1.444(9) .
C17 C18 1.419(9) .
C18 C19 1.407(9) .
C18 C44 1.528(9) .
C19 C20 1.406(10) .
C19 H19A 0.9500 .
C20 C21 1.394(10) .
C20 C54 1.489(10) .
C21 H21A 0.9500 .
C22 C30 1.534(9) .
C22 C27 1.542(8) .
C22 C26 1.543(9) .
C23 C31 1.533(9) .
C23 C26 1.534(9) .
C23 C28 1.548(10) .
C23 H23A 1.0000 .
C24 C28 1.522(9) .
C24 C29 1.532(9) .
C24 C30 1.537(9) .
C24 H24A 1.0000 .
C25 C27 1.527(9) .
C25 C31 1.530(10) .
C25 C29 1.537(10) .
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 .
C33 C37 1.546(10) .
C33 C38 1.551(10) .
C33 C41 1.551(10) .
C34 C42 1.523(13) .
C34 C37 1.529(10) .
C34 C39 1.541(11) .
C34 H34A 1.0000 .
C35 C40 1.516(10) .
C35 C39 1.539(11) .
C35 C41 1.545(10) .
C35 H35A 1.0000 .
C36 C40 1.529(10) .
C36 C42 1.535(12) .
C36 C38 1.544(9) .
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 .
C44 C52 1.535(10) .
C44 C48 1.557(9) .
C44 C49 1.562(9) .
C45 C48 1.520(10) .
C45 C50 1.527(11) .
C45 C53 1.540(10) .
C45 H45A 1.0000 .
C46 C50 1.526(10) .
C46 C52 1.544(10) .
C46 C51 1.545(10) .
C46 H46A 1.0000 .
C47 C51 1.513(10) .
C47 C49 1.525(10) .
C47 C53 1.538(10) .
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 .
C55 C56 1.498(9) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C61 1.397(10) .
C56 C57 1.413(9) .
C57 C58 1.423(9) .
C58 C59 1.388(9) .
C58 C76 1.526(9) .
C59 C60 1.392(10) .
C59 H59A 0.9500 .
C60 C61 1.382(10) .
C60 C86 1.515(10) .
C61 H61A 0.9500 .
C62 C63 1.498(9) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C68 1.388(10) .
C63 C64 1.412(10) .
C64 C65 1.413(10) .
C65 C66 1.409(10) .
C65 C87 1.536(10) .
C66 C67 1.388(11) .
C66 H66A 0.9500 .
C67 C68 1.388(10) .
C67 C97 1.522(10) .
C68 H68A 0.9500 .
C69 C70 1.301(14) .
C69 C170 1.589(14) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C69 H69C 0.9900 .
C69 H69D 0.9900 .
C70 C71 1.404(18) .
C70 C75 1.416(18) .
C71 C72 1.409(16) .
C72 C73 1.434(18) .
C72 C98 1.546(18) .
C73 C74 1.41(3) .
C73 H73A 0.9500 .
C74 C75 1.37(3) .
C74 C108 1.58(3) .
C75 H75A 0.9500 .
C76 C84 1.541(9) .
C76 C81 1.545(9) .
C76 C80 1.551(9) .
C77 C82 1.523(10) .
C77 C80 1.534(9) .
C77 C85 1.539(9) .
C77 H77A 1.0000 .
C78 C83 1.532(10) .
C78 C82 1.540(10) .
C78 C84 1.547(9) .
C78 H78A 1.0000 .
C79 C81 1.527(10) .
C79 C85 1.528(10) .
C79 C83 1.530(11) .
C79 H79A 1.0000 .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C82 H82A 0.9900 .
C82 H82B 0.9900 .
C83 H83A 0.9900 .
C83 H83B 0.9900 .
C84 H84A 0.9900 .
C84 H84B 0.9900 .
C85 H85A 0.9900 .
C85 H85B 0.9900 .
C86 H86A 0.9800 .
C86 H86B 0.9800 .
C86 H86C 0.9800 .
C87 C91 1.542(10) .
C87 C95 1.544(10) .
C87 C92 1.562(10) .
C88 C93 1.514(11) .
C88 C96 1.525(10) .
C88 C91 1.535(10) .
C88 H88A 1.0000 .
C89 C93 1.518(11) .
C89 C94 1.532(11) .
C89 C95 1.548(10) .
C89 H89A 1.0000 .
C90 C94 1.520(11) .
C90 C96 1.537(10) .
C90 C92 1.539(10) .
C90 H90A 1.0000 .
C91 H91A 0.9900 .
C91 H91B 0.9900 .
C92 H92A 0.9900 .
C92 H92B 0.9900 .
C93 H93A 0.9900 .
C93 H93B 0.9900 .
C94 H94A 0.9900 .
C94 H94B 0.9900 .
C95 H95A 0.9900 .
C95 H95B 0.9900 .
C96 H96A 0.9900 .
C96 H96B 0.9900 .
C97 H97A 0.9800 .
C97 H97B 0.9800 .
C97 H97C 0.9800 .
C98 C102 1.539(17) .
C98 C106 1.555(17) .
C98 C103 1.557(19) .
C99 C107 1.51(2) .
C99 C104 1.55(2) .
C99 C102 1.56(2) .
C99 H99A 1.0000 .
C100 C104 1.547(19) .
C100 C106 1.548(19) .
C100 C105 1.55(2) .
C100 H10A 1.0000 .
C101 C103 1.524(18) .
C101 C107 1.549(18) .
C101 C105 1.560(19) .
C101 H10B 1.0000 .
C102 H10C 0.9900 .
C102 H10D 0.9900 .
C103 H10E 0.9900 .
C103 H10F 0.9900 .
C104 H10G 0.9900 .
C104 H10H 0.9900 .
C105 H10I 0.9900 .
C105 H10J 0.9900 .
C106 H10K 0.9900 .
C106 H10L 0.9900 .
C107 H10M 0.9900 .
C107 H10N 0.9900 .
C108 H10O 0.9800 .
C108 H10P 0.9800 .
C108 H10Q 0.9800 .
O106 C171 1.357(16) .
C170 C171 1.389(18) .
C170 C175 1.408(16) .
C171 C172 1.420(18) .
C172 C173 1.383(17) .
C172 C198 1.527(19) .
C173 C174 1.404(18) .
C173 H17A 0.9500 .
C174 C175 1.400(17) .
C174 C208 1.509(18) .
C174 C208 1.58(2) 2_675
C175 H17C 0.9500 .
C198 C206 1.54(2) .
C198 C203 1.563(18) .
C198 C202 1.588(19) .
C199 C207 1.526(19) .
C199 C202 1.531(19) .
C199 C204 1.56(2) .
C199 H19B 1.0000 .
C200 C204 1.506(19) .
C200 C205 1.53(2) .
C200 C206 1.538(19) .
C200 H20A 1.0000 .
C201 C207 1.53(2) .
C201 C203 1.545(19) .
C201 C205 1.56(2) .
C201 H20B 1.0000 .
C202 H20C 0.9900 .
C202 H20D 0.9900 .
C203 H20E 0.9900 .
C203 H20F 0.9900 .
C204 H20G 0.9900 .
C204 H20H 0.9900 .
C205 H20I 0.9900 .
C205 H20J 0.9900 .
C206 H20K 0.9900 .
C206 H20L 0.9900 .
C207 H20M 0.9900 .
C207 H20N 0.9900 .
C208 H20O 0.9800 .
C208 H20P 0.9800 .
C208 H20Q 0.9800 .
N3 C113 1.346(9) .
N3 C109 1.353(9) .
C109 C110 1.372(12) .
C109 H10R 0.9500 .
C110 C111 1.405(14) .
C110 H11A 0.9500 .
C111 C112 1.352(13) .
C111 H11B 0.9500 .
C112 C113 1.358(11) .
C112 H11C 0.9500 .
C113 H11D 0.9500 .
C114 O10 1.422(10) .
C114 H11E 0.9800 .
C114 H11F 0.9800 .
C114 H11G 0.9800 .
O10 C115 1.402(9) .
C115 C116 1.522(12) .
C115 H11H 0.9900 .
C115 H11I 0.9900 .
C116 O11 1.374(9) .
C116 H11J 0.9900 .
C116 H11K 0.9900 .
O11 C117 1.423(10) .
C117 H11L 0.9800 .
C117 H11M 0.9800 .
C117 H11N 0.9800 .
C118 O12 1.406(15) .
C118 H11O 0.9800 .
C118 H11P 0.9800 .
C118 H11Q 0.9800 .
O12 C119 1.403(15) .
C119 C120 1.577(18) .
C119 H11R 0.9900 .
C119 H11S 0.9900 .
C120 O13 1.379(14) .
C120 H12B 0.9900 .
C120 H12C 0.9900 .
O13 C121 1.429(15) .
C121 H12D 0.9800 .
C121 H12E 0.9800 .
C121 H12F 0.9800 .
C122 O14 1.412(14) .
C122 H12G 0.9800 .
C122 H12H 0.9800 .
C122 H12I 0.9800 .
O14 C123 1.389(15) .
C123 C124 1.542(17) .
C123 H12J 0.9900 .
C123 H12K 0.9900 .
C124 O15 1.360(15) .
C124 H12L 0.9900 .
C124 H12M 0.9900 .
O15 C125 1.424(16) .
C125 H12N 0.9800 .
C125 H12O 0.9800 .
C125 H12P 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
O8 U1 U2 O7 -177.0(3) .
O1 U1 U2 O7 103.4(2) .
O2 U1 U2 O7 -91.9(2) .
O3 U1 U2 O7 10.4(3) .
N1 U1 U2 O7 -172.4(3) .
O8 U1 U2 O6 14.8(10) .
O1 U1 U2 O6 -64.7(9) .
O2 U1 U2 O6 99.9(9) .
O3 U1 U2 O6 -157.8(10) .
O7 U1 U2 O6 -168.2(10) .
N1 U1 U2 O6 19.4(10) .
O8 U1 U2 O4 82.7(2) .
O1 U1 U2 O4 3.14(17) .
O2 U1 U2 O4 167.79(16) .
O3 U1 U2 O4 -89.9(3) .
O7 U1 U2 O4 -100.3(2) .
N1 U1 U2 O4 87.3(2) .
O8 U1 U2 O5 -124.5(3) .
O1 U1 U2 O5 155.98(19) .
O2 U1 U2 O5 -39.37(19) .
O3 U1 U2 O5 63.0(3) .
O7 U1 U2 O5 52.6(3) .
N1 U1 U2 O5 -119.8(2) .
O8 U1 U2 O106 34.2(5) .
O1 U1 U2 O106 -45.3(5) .
O2 U1 U2 O106 119.3(5) .
O3 U1 U2 O106 -138.3(5) .
O7 U1 U2 O106 -148.7(5) .
N1 U1 U2 O106 38.9(5) .
O1 U1 U2 O8 -79.6(2) .
O2 U1 U2 O8 85.1(2) .
O3 U1 U2 O8 -172.6(3) .
O7 U1 U2 O8 177.0(3) .
N1 U1 U2 O8 4.6(3) .
O8 U1 U2 O9 -48.2(2) .
O1 U1 U2 O9 -127.74(17) .
O2 U1 U2 O9 36.91(16) .
O3 U1 U2 O9 139.2(3) .
O7 U1 U2 O9 128.9(2) .
N1 U1 U2 O9 -43.6(2) .
O8 U1 U2 N2 151.1(3) .
O1 U1 U2 N2 71.51(18) .
O2 U1 U2 N2 -123.83(18) .
O3 U1 U2 N2 -21.5(3) .
O7 U1 U2 N2 -31.9(3) .
N1 U1 U2 N2 155.7(2) .
O8 U1 O1 C3 96.7(7) .
O2 U1 O1 C3 -10.0(9) .
O3 U1 O1 C3 -76.0(7) .
O7 U1 O1 C3 172.5(6) .
N1 U1 O1 C3 5.9(6) .
U2 U1 O1 C3 136.7(6) .
O8 U1 O2 C10 -83.7(8) .
O1 U1 O2 C10 23.0(10) .
O3 U1 O2 C10 87.0(8) .
O7 U1 O2 C10 -159.4(8) .
N1 U1 O2 C10 7.1(8) .
U2 U1 O2 C10 -124.3(8) .
O1 U1 O3 C17 131.3(5) .
O2 U1 O3 C17 -23.0(5) .
O7 U1 O3 C17 -122.1(5) .
N1 U1 O3 C17 53.6(5) .
U2 U1 O3 C17 -128.5(4) .
O7 U2 O4 C57 87.0(8) .
O6 U2 O4 C57 -70.8(8) .
O5 U2 O4 C57 -8.7(9) .
O106 U2 O4 C57 -81.7(8) .
O8 U2 O4 C57 156.8(8) .
O9 U2 O4 C57 -150.6(7) .
N2 U2 O4 C57 4.2(7) .
U1 U2 O4 C57 123.2(8) .
O7 U2 O5 C64 -96.2(9) .
O6 U2 O5 C64 65.4(10) .
O4 U2 O5 C64 -0.7(11) .
O106 U2 O5 C64 66.6(10) .
O8 U2 O5 C64 -161.7(9) .
O9 U2 O5 C64 150.6(10) .
N2 U2 O5 C64 -13.6(9) .
U1 U2 O5 C64 -124.7(9) .
O7 U2 O6 C71 -75.6(13) .
O4 U2 O6 C71 18.3(10) .
O5 U2 O6 C71 -131.6(10) .
O106 U2 O6 C71 52.2(12) .
O8 U2 O6 C71 96.4(10) .
O9 U2 O6 C71 149.5(10) .
N2 U2 O6 C71 -54.4(9) .
U1 U2 O6 C71 85.5(13) .
O6 U2 O7 U1 171.9(7) .
O4 U2 O7 U1 78.3(2) .
O5 U2 O7 U1 -134.8(2) .
O106 U2 O7 U1 115.7(9) .
O8 U2 O7 U1 -1.73(19) .
O9 U2 O7 U1 -57.8(2) .
N2 U2 O7 U1 151.4(2) .
O8 U1 O7 U2 2.0(2) .
O1 U1 O7 U2 -87.2(2) .
O2 U1 O7 U2 94.0(2) .
O3 U1 O7 U2 -174.00(19) .
N1 U1 O7 U2 23.8(8) .
O1 U1 O8 U2 107.1(2) .
O2 U1 O8 U2 -100.0(2) .
O7 U1 O8 U2 -1.74(19) .
N1 U1 O8 U2 -176.6(2) .
O7 U2 O8 U1 1.9(2) .
O6 U2 O8 U1 -174.9(3) .
O4 U2 O8 U1 -92.8(2) .
O5 U2 O8 U1 76.7(3) .
O106 U2 O8 U1 -160.0(3) .
O9 U2 O8 U1 127.2(2) .
N2 U2 O8 U1 -46.1(4) .
O7 U2 O9 N3 59.8(6) .
O6 U2 O9 N3 -137.2(6) .
O4 U2 O9 N3 -53.8(6) .
O5 U2 O9 N3 146.5(6) .
O106 U2 O9 N3 -118.1(6) .
O8 U2 O9 N3 3.3(5) .
N2 U2 O9 N3 175.8(5) .
U1 U2 O9 N3 29.3(5) .
O8 U1 N1 C15 -178.5(4) .
O1 U1 N1 C15 -84.7(4) .
O2 U1 N1 C15 87.7(4) .
O3 U1 N1 C15 -3.0(4) .
O7 U1 N1 C15 160.4(6) .
U2 U1 N1 C15 178.5(4) .
O8 U1 N1 C8 56.4(4) .
O1 U1 N1 C8 150.2(4) .
O2 U1 N1 C8 -37.5(4) .
O3 U1 N1 C8 -128.1(4) .
O7 U1 N1 C8 35.3(9) .
U2 U1 N1 C8 53.4(4) .
O8 U1 N1 C1 -55.8(4) .
O1 U1 N1 C1 38.0(4) .
O2 U1 N1 C1 -149.7(4) .
O3 U1 N1 C1 119.6(4) .
O7 U1 N1 C1 -76.9(8) .
U2 U1 N1 C1 -58.9(4) .
O7 U2 N2 C55 -55.6(4) .
O6 U2 N2 C55 132.3(5) .
O4 U2 N2 C55 37.8(4) .
O5 U2 N2 C55 -149.5(4) .
O106 U2 N2 C55 113.8(5) .
O8 U2 N2 C55 -10.8(5) .
O9 U2 N2 C55 -179.2(4) .
U1 U2 N2 C55 -37.0(4) .
O7 U2 N2 C69 -178.4(5) .
O6 U2 N2 C69 9.5(5) .
O4 U2 N2 C69 -85.0(5) .
O5 U2 N2 C69 87.8(5) .
O106 U2 N2 C69 -9.0(5) .
O8 U2 N2 C69 -133.6(4) .
O9 U2 N2 C69 58.1(6) .
U1 U2 N2 C69 -159.8(4) .
O7 U2 N2 C62 57.9(4) .
O6 U2 N2 C62 -114.2(5) .
O4 U2 N2 C62 151.3(4) .
O5 U2 N2 C62 -36.0(4) .
O106 U2 N2 C62 -132.7(4) .
O8 U2 N2 C62 102.6(4) .
O9 U2 N2 C62 -65.7(5) .
U1 U2 N2 C62 76.5(4) .
C15 N1 C1 C2 52.2(7) .
C8 N1 C1 C2 172.9(5) .
U1 N1 C1 C2 -72.3(6) .
N1 C1 C2 C7 -130.4(6) .
N1 C1 C2 C3 54.6(8) .
U1 O1 C3 C2 -27.0(10) .
U1 O1 C3 C4 152.6(5) .
C7 C2 C3 O1 -175.6(6) .
C1 C2 C3 O1 -0.6(9) .
C7 C2 C3 C4 4.8(10) .
C1 C2 C3 C4 179.8(6) .
O1 C3 C4 C5 174.8(6) .
C2 C3 C4 C5 -5.7(9) .
O1 C3 C4 C22 -6.7(9) .
C2 C3 C4 C22 172.8(6) .
C3 C4 C5 C6 2.2(11) .
C22 C4 C5 C6 -176.3(7) .
C4 C5 C6 C7 2.1(12) .
C4 C5 C6 C32 -178.1(8) .
C5 C6 C7 C2 -3.1(11) .
C32 C6 C7 C2 177.1(8) .
C3 C2 C7 C6 -0.3(10) .
C1 C2 C7 C6 -175.4(7) .
C15 N1 C8 C9 -57.1(8) .
C1 N1 C8 C9 -176.9(6) .
U1 N1 C8 C9 69.0(6) .
N1 C8 C9 C14 131.5(7) .
N1 C8 C9 C10 -56.2(9) .
U1 O2 C10 C11 -172.7(5) .
U1 O2 C10 C9 6.5(11) .
C14 C9 C10 O2 -176.9(6) .
C8 C9 C10 O2 11.0(10) .
C14 C9 C10 C11 2.4(10) .
C8 C9 C10 C11 -169.8(6) .
O2 C10 C11 C12 178.8(6) .
C9 C10 C11 C12 -0.4(10) .
O2 C10 C11 C33 2.3(11) .
C9 C10 C11 C33 -176.9(6) .
C10 C11 C12 C13 -1.9(11) .
C33 C11 C12 C13 174.8(7) .
C11 C12 C13 C14 2.1(12) .
C11 C12 C13 C43 -177.5(8) .
C12 C13 C14 C9 -0.1(11) .
C43 C13 C14 C9 179.5(7) .
C10 C9 C14 C13 -2.1(11) .
C8 C9 C14 C13 170.2(7) .
C8 N1 C15 C16 81.5(7) .
C1 N1 C15 C16 -162.4(6) .
U1 N1 C15 C16 -41.6(7) .
N1 C15 C16 C17 61.6(9) .
N1 C15 C16 C21 -121.8(7) .
U1 O3 C17 C16 -56.8(7) .
U1 O3 C17 C18 125.5(6) .
C21 C16 C17 O3 173.5(6) .
C15 C16 C17 O3 -9.9(9) .
C21 C16 C17 C18 -8.8(10) .
C15 C16 C17 C18 167.8(6) .
O3 C17 C18 C19 -175.0(6) .
C16 C17 C18 C19 7.3(10) .
O3 C17 C18 C44 9.4(10) .
C16 C17 C18 C44 -168.2(6) .
C17 C18 C19 C20 -1.2(10) .
C44 C18 C19 C20 174.4(7) .
C18 C19 C20 C21 -3.1(11) .
C18 C19 C20 C54 178.4(7) .
C19 C20 C21 C16 1.6(11) .
C54 C20 C21 C16 -179.9(7) .
C17 C16 C21 C20 4.1(10) .
C15 C16 C21 C20 -172.7(7) .
C5 C4 C22 C30 -1.6(9) .
C3 C4 C22 C30 180.0(6) .
C5 C4 C22 C27 -122.0(7) .
C3 C4 C22 C27 59.6(8) .
C5 C4 C22 C26 116.9(7) .
C3 C4 C22 C26 -61.6(8) .
C31 C23 C26 C22 -59.3(7) .
C28 C23 C26 C22 59.5(7) .
C30 C22 C26 C23 -58.9(7) .
C27 C22 C26 C23 57.6(7) .
C4 C22 C26 C23 -179.7(5) .
C31 C25 C27 C22 58.8(7) .
C29 C25 C27 C22 -61.3(7) .
C30 C22 C27 C25 59.1(7) .
C4 C22 C27 C25 -178.4(6) .
C26 C22 C27 C25 -57.2(7) .
C29 C24 C28 C23 -62.1(7) .
C30 C24 C28 C23 58.2(7) .
C31 C23 C28 C24 60.8(7) .
C26 C23 C28 C24 -58.3(7) .
C28 C24 C29 C25 61.1(7) .
C30 C24 C29 C25 -59.3(7) .
C27 C25 C29 C24 60.5(7) .
C31 C25 C29 C24 -59.5(7) .
C27 C22 C30 C24 -58.1(7) .
C4 C22 C30 C24 179.0(5) .
C26 C22 C30 C24 59.4(7) .
C28 C24 C30 C22 -60.6(7) .
C29 C24 C30 C22 59.5(7) .
C27 C25 C31 C23 -60.3(7) .
C29 C25 C31 C23 59.6(7) .
C26 C23 C31 C25 60.3(8) .
C28 C23 C31 C25 -59.6(7) .
C12 C11 C33 C37 10.9(10) .
C10 C11 C33 C37 -172.7(7) .
C12 C11 C33 C38 132.2(7) .
C10 C11 C33 C38 -51.4(9) .
C12 C11 C33 C41 -107.4(8) .
C10 C11 C33 C41 69.0(8) .
C42 C34 C37 C33 -59.7(9) .
C39 C34 C37 C33 60.8(9) .
C11 C33 C37 C34 -177.7(7) .
C38 C33 C37 C34 56.9(8) .
C41 C33 C37 C34 -59.1(9) .
C40 C36 C38 C33 -58.5(9) .
C42 C36 C38 C33 62.3(8) .
C11 C33 C38 C36 176.1(6) .
C37 C33 C38 C36 -58.5(8) .
C41 C33 C38 C36 56.4(8) .
C40 C35 C39 C34 -60.5(8) .
C41 C35 C39 C34 61.3(8) .
C42 C34 C39 C35 60.6(8) .
C37 C34 C39 C35 -60.0(9) .
C39 C35 C40 C36 60.0(8) .
C41 C35 C40 C36 -61.3(8) .
C42 C36 C40 C35 -59.7(8) .
C38 C36 C40 C35 59.8(9) .
C40 C35 C41 C33 60.1(8) .
C39 C35 C41 C33 -61.2(8) .
C11 C33 C41 C35 -179.6(6) .
C37 C33 C41 C35 58.0(8) .
C38 C33 C41 C35 -56.3(7) .
C37 C34 C42 C36 59.8(8) .
C39 C34 C42 C36 -59.8(8) .
C40 C36 C42 C34 59.4(8) .
C38 C36 C42 C34 -60.8(8) .
C19 C18 C44 C52 -114.1(7) .
C17 C18 C44 C52 61.3(8) .
C19 C18 C44 C48 5.1(9) .
C17 C18 C44 C48 -179.6(6) .
C19 C18 C44 C49 124.1(7) .
C17 C18 C44 C49 -60.6(9) .
C50 C45 C48 C44 58.5(8) .
C53 C45 C48 C44 -59.3(8) .
C18 C44 C48 C45 -179.6(6) .
C52 C44 C48 C45 -58.2(7) .
C49 C44 C48 C45 57.6(8) .
C51 C47 C49 C44 -58.7(8) .
C53 C47 C49 C44 61.9(8) .
C18 C44 C49 C47 178.8(6) .
C52 C44 C49 C47 55.9(7) .
C48 C44 C49 C47 -58.6(8) .
C52 C46 C50 C45 58.8(8) .
C51 C46 C50 C45 -60.5(8) .
C48 C45 C50 C46 -57.8(8) .
C53 C45 C50 C46 60.9(7) .
C49 C47 C51 C46 60.3(7) .
C53 C47 C51 C46 -59.7(7) .
C50 C46 C51 C47 59.1(8) .
C52 C46 C51 C47 -60.2(8) .
C18 C44 C52 C46 -179.9(5) .
C48 C44 C52 C46 57.9(7) .
C49 C44 C52 C46 -56.0(7) .
C50 C46 C52 C44 -59.9(7) .
C51 C46 C52 C44 58.9(8) .
C51 C47 C53 C45 60.4(8) .
C49 C47 C53 C45 -60.2(8) .
C48 C45 C53 C47 58.7(8) .
C50 C45 C53 C47 -59.7(8) .
C69 N2 C55 C56 52.8(7) .
C62 N2 C55 C56 172.5(5) .
U2 N2 C55 C56 -71.9(6) .
N2 C55 C56 C61 -128.1(6) .
N2 C55 C56 C57 55.9(8) .
U2 O4 C57 C56 -21.9(10) .
U2 O4 C57 C58 157.7(5) .
C61 C56 C57 O4 178.3(5) .
C55 C56 C57 O4 -5.7(8) .
C61 C56 C57 C58 -1.3(9) .
C55 C56 C57 C58 174.7(5) .
O4 C57 C58 C59 -178.6(5) .
C56 C57 C58 C59 1.0(8) .
O4 C57 C58 C76 0.9(9) .
C56 C57 C58 C76 -179.6(6) .
C57 C58 C59 C60 -0.8(9) .
C76 C58 C59 C60 179.8(6) .
C58 C59 C60 C61 0.8(10) .
C58 C59 C60 C86 -178.6(6) .
C59 C60 C61 C56 -1.0(9) .
C86 C60 C61 C56 178.4(6) .
C57 C56 C61 C60 1.3(9) .
C55 C56 C61 C60 -174.8(6) .
C55 N2 C62 C63 -168.9(6) .
C69 N2 C62 C63 -50.3(8) .
U2 N2 C62 C63 74.5(6) .
N2 C62 C63 C68 121.6(8) .
N2 C62 C63 C64 -60.5(10) .
U2 O5 C64 C63 32.5(14) .
U2 O5 C64 C65 -146.0(7) .
C68 C63 C64 O5 -177.5(8) .
C62 C63 C64 O5 4.6(12) .
C68 C63 C64 C65 1.1(13) .
C62 C63 C64 C65 -176.8(8) .
O5 C64 C65 C66 176.9(8) .
C63 C64 C65 C66 -1.6(13) .
O5 C64 C65 C87 -1.3(14) .
C63 C64 C65 C87 -179.7(8) .
C64 C65 C66 C67 -0.9(14) .
C87 C65 C66 C67 177.3(8) .
C65 C66 C67 C68 3.8(14) .
C65 C66 C67 C97 -179.3(9) .
C66 C67 C68 C63 -4.2(13) .
C97 C67 C68 C63 178.9(8) .
C64 C63 C68 C67 1.9(13) .
C62 C63 C68 C67 179.8(8) .
C55 N2 C69 C70 -85.7(10) .
C62 N2 C69 C70 158.7(9) .
U2 N2 C69 C70 36.9(10) .
C55 N2 C69 C170 -150.8(8) .
C62 N2 C69 C170 93.7(9) .
U2 N2 C69 C170 -28.2(9) .
N2 C69 C70 C71 -61.1(15) .
C170 C69 C70 C71 46.3(11) .
N2 C69 C70 C75 129.5(10) .
C170 C69 C70 C75 -123.2(14) .
U2 O6 C71 C70 53.9(15) .
U2 O6 C71 C72 -125.4(11) .
C69 C70 C71 O6 16.3(18) .
C75 C70 C71 O6 -174.3(11) .
C69 C70 C71 C72 -164.4(11) .
C75 C70 C71 C72 4.9(19) .
O6 C71 C72 C73 172.2(12) .
C70 C71 C72 C73 -7.1(18) .
O6 C71 C72 C98 -9.9(19) .
C70 C71 C72 C98 170.8(11) .
C71 C72 C73 C74 2(2) .
C98 C72 C73 C74 -175.8(13) .
C72 C73 C74 C75 5(2) .
C72 C73 C74 C108 176.1(16) .
C73 C74 C75 C70 -7(2) .
C108 C74 C75 C70 -178.7(15) .
C69 C70 C75 C74 172.3(14) .
C71 C70 C75 C74 3(2) .
C59 C58 C76 C84 -126.2(6) .
C57 C58 C76 C84 54.4(8) .
C59 C58 C76 C81 112.5(7) .
C57 C58 C76 C81 -66.9(7) .
C59 C58 C76 C80 -7.0(8) .
C57 C58 C76 C80 173.6(5) .
C82 C77 C80 C76 59.4(7) .
C85 C77 C80 C76 -60.3(7) .
C58 C76 C80 C77 180.0(5) .
C84 C76 C80 C77 -58.3(7) .
C81 C76 C80 C77 59.0(7) .
C85 C79 C81 C76 60.3(7) .
C83 C79 C81 C76 -61.1(7) .
C58 C76 C81 C79 -179.7(6) .
C84 C76 C81 C79 57.8(7) .
C80 C76 C81 C79 -58.1(7) .
C80 C77 C82 C78 -59.4(7) .
C85 C77 C82 C78 60.2(7) .
C83 C78 C82 C77 -59.6(7) .
C84 C78 C82 C77 60.1(7) .
C81 C79 C83 C78 62.2(7) .
C85 C79 C83 C78 -59.6(7) .
C82 C78 C83 C79 58.8(7) .
C84 C78 C83 C79 -60.4(7) .
C58 C76 C84 C78 -178.4(6) .
C81 C76 C84 C78 -56.4(7) .
C80 C76 C84 C78 59.9(7) .
C83 C78 C84 C76 58.3(8) .
C82 C78 C84 C76 -61.9(7) .
C81 C79 C85 C77 -60.1(8) .
C83 C79 C85 C77 60.9(8) .
C82 C77 C85 C79 -61.0(7) .
C80 C77 C85 C79 59.3(8) .
C66 C65 C87 C91 -105.1(9) .
C64 C65 C87 C91 73.0(10) .
C66 C65 C87 C95 133.8(8) .
C64 C65 C87 C95 -48.1(11) .
C66 C65 C87 C92 13.8(11) .
C64 C65 C87 C92 -168.1(8) .
C93 C88 C91 C87 59.8(8) .
C96 C88 C91 C87 -60.4(8) .
C65 C87 C91 C88 179.7(6) .
C95 C87 C91 C88 -57.8(8) .
C92 C87 C91 C88 58.0(8) .
C94 C90 C92 C87 -59.3(8) .
C96 C90 C92 C87 61.2(8) .
C65 C87 C92 C90 -179.3(6) .
C91 C87 C92 C90 -59.3(8) .
C95 C87 C92 C90 58.1(8) .
C96 C88 C93 C89 59.6(8) .
C91 C88 C93 C89 -61.0(8) .
C94 C89 C93 C88 -59.3(8) .
C95 C89 C93 C88 59.9(8) .
C96 C90 C94 C89 -60.1(8) .
C92 C90 C94 C89 59.4(8) .
C93 C89 C94 C90 59.1(8) .
C95 C89 C94 C90 -60.2(8) .
C65 C87 C95 C89 177.6(6) .
C91 C87 C95 C89 56.6(8) .
C92 C87 C95 C89 -59.5(8) .
C93 C89 C95 C87 -57.4(8) .
C94 C89 C95 C87 61.8(8) .
C93 C88 C96 C90 -59.0(8) .
C91 C88 C96 C90 60.9(8) .
C94 C90 C96 C88 60.0(8) .
C92 C90 C96 C88 -60.8(8) .
C71 C72 C98 C102 -176.9(12) .
C73 C72 C98 C102 0.9(16) .
C71 C72 C98 C106 61.1(16) .
C73 C72 C98 C106 -121.0(13) .
C71 C72 C98 C103 -58.2(14) .
C73 C72 C98 C103 119.6(13) .
C72 C98 C102 C99 176.0(11) .
C106 C98 C102 C99 -59.3(14) .
C103 C98 C102 C99 57.5(14) .
C107 C99 C102 C98 -58.9(15) .
C104 C99 C102 C98 61.8(14) .
C107 C101 C103 C98 59.3(14) .
C105 C101 C103 C98 -59.0(13) .
C102 C98 C103 C101 -58.9(13) .
C72 C98 C103 C101 -179.9(10) .
C106 C98 C103 C101 57.9(13) .
C106 C100 C104 C99 60.7(15) .
C105 C100 C104 C99 -57.6(16) .
C107 C99 C104 C100 58.2(16) .
C102 C99 C104 C100 -61.7(15) .
C104 C100 C105 C101 59.1(15) .
C106 C100 C105 C101 -59.6(14) .
C103 C101 C105 C100 59.7(14) .
C107 C101 C105 C100 -58.9(14) .
C104 C100 C106 C98 -59.2(15) .
C105 C100 C106 C98 60.3(15) .
C102 C98 C106 C100 58.1(15) .
C72 C98 C106 C100 -177.8(11) .
C103 C98 C106 C100 -58.7(14) .
C104 C99 C107 C101 -59.9(16) .
C102 C99 C107 C101 58.9(16) .
C103 C101 C107 C99 -59.5(16) .
C105 C101 C107 C99 59.7(15) .
O7 U2 O106 C171 90.2(14) .
O6 U2 O106 C171 -15.3(11) .
O4 U2 O106 C171 129.4(11) .
O5 U2 O106 C171 -19.0(11) .
O8 U2 O106 C171 -159.6(10) .
O9 U2 O106 C171 -95.8(11) .
N2 U2 O106 C171 54.4(11) .
U1 U2 O106 C171 -180.0(9) .
C70 C69 C170 C171 -60.9(14) .
N2 C69 C170 C171 49.1(17) .
C70 C69 C170 C175 117.6(13) .
N2 C69 C170 C175 -132.3(10) .
U2 O106 C171 C170 -54.9(17) .
U2 O106 C171 C172 131.8(12) .
C175 C170 C171 O106 175.8(12) .
C69 C170 C171 O106 -6(2) .
C175 C170 C171 C172 -11(2) .
C69 C170 C171 C172 168.0(12) .
O106 C171 C172 C173 -176.7(13) .
C170 C171 C172 C173 10(2) .
O106 C171 C172 C198 4(2) .
C170 C171 C172 C198 -169.0(13) .
C171 C172 C173 C174 -4(2) .
C198 C172 C173 C174 175.5(13) .
C172 C173 C174 C175 -3(2) .
C172 C173 C174 C208 178.9(13) .
C173 C174 C175 C170 2.5(19) .
C208 C174 C175 C170 -179.0(13) .
C208 C174 C175 C170 -171.2(16) 2_675
C171 C170 C175 C174 4(2) .
C69 C170 C175 C174 -174.6(11) .
C173 C172 C198 C206 -114.6(14) .
C171 C172 C198 C206 64.5(17) .
C173 C172 C198 C203 5.4(18) .
C171 C172 C198 C203 -175.4(12) .
C173 C172 C198 C202 123.8(14) .
C171 C172 C198 C202 -57.1(18) .
C207 C199 C202 C198 62.4(16) .
C204 C199 C202 C198 -58.7(15) .
C172 C198 C202 C199 -180.0(12) .
C206 C198 C202 C199 56.8(15) .
C203 C198 C202 C199 -58.5(15) .
C207 C201 C203 C198 -58.7(15) .
C205 C201 C203 C198 59.6(15) .
C172 C198 C203 C201 179.5(12) .
C206 C198 C203 C201 -58.5(15) .
C202 C198 C203 C201 57.3(15) .
C205 C200 C204 C199 61.8(14) .
C206 C200 C204 C199 -59.6(15) .
C207 C199 C204 C200 -62.6(15) .
C202 C199 C204 C200 59.4(15) .
C204 C200 C205 C201 -61.1(15) .
C206 C200 C205 C201 61.3(16) .
C207 C201 C205 C200 59.5(15) .
C203 C201 C205 C200 -59.9(15) .
C204 C200 C206 C198 60.5(15) .
C205 C200 C206 C198 -60.3(15) .
C172 C198 C206 C200 179.3(11) .
C203 C198 C206 C200 57.3(14) .
C202 C198 C206 C200 -56.9(14) .
C202 C199 C207 C201 -60.6(15) .
C204 C199 C207 C201 61.4(14) .
C203 C201 C207 C199 57.7(15) .
C205 C201 C207 C199 -59.7(15) .
U2 O9 N3 C113 -110.3(6) .
U2 O9 N3 C109 69.3(8) .
O9 N3 C109 C110 177.4(7) .
C113 N3 C109 C110 -3.0(11) .
N3 C109 C110 C111 2.0(13) .
C109 C110 C111 C112 0.4(14) .
C110 C111 C112 C113 -1.9(14) .
O9 N3 C113 C112 -178.8(7) .
C109 N3 C113 C112 1.6(11) .
C111 C112 C113 N3 1.0(13) .
C114 O10 C115 C116 174.5(8) .
O10 C115 C116 O11 63.3(11) .
C115 C116 O11 C117 -179.6(9) .
C118 O12 C119 C120 -167.2(19) .
O12 C119 C120 O13 -66(3) .
C119 C120 O13 C121 -112(3) .
C122 O14 C123 C124 178.8(17) .
O14 C123 C124 O15 70(3) .
C123 C124 O15 C125 173(3) .
