#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/84/4118413.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_4118413
loop_
_publ_author_name
'Boris Kosog'
'Christos E. Kefalidis'
'Frank W. Heinemann'
'Laurent Maron'
'Karsten Meyer'
_publ_contact_author
;                                                                               
        Prof. Dr. K. Meyer       
        Department of Chemistry and Pharmacy
        Inorganic Chemistry
        Universität Erlangen-Nürnberg                   
        Egerlandstr. 1                                     
        D-91058 Erlangen                               
        Bundesrepublik Deutschland                             
;
_publ_contact_author_email       Karsten.Meyer@chemie.uni-erlangen.de
_publ_contact_author_fax         '049 9131 852-7367'
_publ_contact_author_phone       '049 9131 852-7360'
_publ_section_title
;
 Uranium(III)-Mediated C-C-Coupling of Terminal Alkynes: Formation of
 Dinuclear Uranium(IV) Vinyl Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12792
_journal_page_last               12797
_journal_paper_doi               10.1021/ja3047393
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C120 H152 N2 O6 U2, C4 H10 O2'
_chemical_formula_sum            'C124 H162 N2 O8 U2'
_chemical_formula_weight         2284.62
_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                102.031(5)
_cell_angle_beta                 101.942(9)
_cell_angle_gamma                91.137(8)
_cell_formula_units_Z            2
_cell_length_a                   15.308(2)
_cell_length_b                   16.2270(8)
_cell_length_c                   22.224(3)
_cell_measurement_reflns_used    379
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      6.00
_cell_volume                     5270.9(10)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
;
 φ- and ω-rotations with 1.50 ° and 75 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  0.0868
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            161847
_diffrn_reflns_theta_full        29.50
_diffrn_reflns_theta_max         29.50
_diffrn_reflns_theta_min         5.80
_exptl_absorpt_coefficient_mu    3.128
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       prism
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.478
_refine_diff_density_min         -1.365
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1288
_refine_ls_number_reflns         29117
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0363
_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)+(0.0244P)²+9.2023P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                21474
_reflns_number_total             29117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja3047393_4.cif
_cod_data_source_block           bk1114
_cod_original_cell_volume        5270.9(11)
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4118413
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 0.846699(8) 0.347878(7) 0.270356(5) 0.01387(3) Uani 1 1 d . . .
U2 U 0.773994(9) 0.117165(7) 0.264997(6) 0.01474(3) Uani 1 1 d . . .
O1 O 0.74828(16) 0.42066(14) 0.30977(11) 0.0168(5) Uani 1 1 d . . .
O2 O 0.98289(16) 0.32770(14) 0.26519(10) 0.0162(5) Uani 1 1 d . . .
O3 O 0.85434(16) 0.45124(14) 0.22328(11) 0.0177(5) Uani 1 1 d . . .
O4 O 0.83757(16) 0.24221(14) 0.33422(10) 0.0164(5) Uani 1 1 d . . .
O5 O 0.78765(17) 0.01799(14) 0.18834(11) 0.0189(5) Uani 1 1 d . . .
O6 O 0.77160(17) 0.04023(14) 0.33399(11) 0.0202(5) Uani 1 1 d . . .
N1 N 0.94377(19) 0.45595(16) 0.36113(12) 0.0143(6) Uani 1 1 d . . .
N2 N 0.9395(2) 0.08482(17) 0.29247(13) 0.0163(6) Uani 1 1 d . . .
C1 C 0.8932(2) 0.4747(2) 0.41317(15) 0.0167(7) Uani 1 1 d . . .
H1A H 0.9348 0.5075 0.4513 0.020 Uiso 1 1 calc R . .
H1B H 0.8767 0.4203 0.4227 0.020 Uiso 1 1 calc R . .
C2 C 0.8097(2) 0.5219(2) 0.40248(16) 0.0175(7) Uani 1 1 d . . .
C3 C 0.7381(2) 0.4926(2) 0.35054(15) 0.0160(7) Uani 1 1 d . . .
C4 C 0.6595(2) 0.5371(2) 0.34299(15) 0.0166(7) Uani 1 1 d . . .
C5 C 0.6542(3) 0.6054(2) 0.39178(17) 0.0214(7) Uani 1 1 d . . .
H5A H 0.6006 0.6342 0.3887 0.026 Uiso 1 1 calc R . .
C6 C 0.7226(3) 0.6340(2) 0.44464(17) 0.0226(8) Uani 1 1 d . . .
C7 C 0.8011(3) 0.5924(2) 0.44853(16) 0.0208(7) Uani 1 1 d . . .
H7A H 0.8500 0.6122 0.4831 0.025 Uiso 1 1 calc R . .
C8 C 1.0268(2) 0.4187(2) 0.38981(15) 0.0165(7) Uani 1 1 d . . .
H8A H 1.0081 0.3674 0.4027 0.020 Uiso 1 1 calc R . .
H8B H 1.0564 0.4595 0.4288 0.020 Uiso 1 1 calc R . .
C9 C 1.0959(2) 0.3950(2) 0.35113(15) 0.0162(7) Uani 1 1 d . . .
C10 C 1.0722(2) 0.3484(2) 0.28920(15) 0.0155(7) Uani 1 1 d . . .
C11 C 1.1390(2) 0.3241(2) 0.25519(16) 0.0188(7) Uani 1 1 d . . .
C12 C 1.2280(3) 0.3422(2) 0.28874(18) 0.0247(8) Uani 1 1 d . . .
H12A H 1.2740 0.3238 0.2672 0.030 Uiso 1 1 calc R . .
C13 C 1.2534(3) 0.3849(2) 0.35076(18) 0.0245(8) Uani 1 1 d . . .
C14 C 1.1852(2) 0.4128(2) 0.38117(17) 0.0203(7) Uani 1 1 d . . .
H14A H 1.2000 0.4448 0.4233 0.024 Uiso 1 1 calc R . .
C15 C 0.9636(3) 0.5347(2) 0.34041(15) 0.0181(7) Uani 1 1 d . . .
H15A H 1.0117 0.5688 0.3736 0.022 Uiso 1 1 calc R . .
H15B H 0.9096 0.5674 0.3385 0.022 Uiso 1 1 calc R . .
C16 C 0.9918(2) 0.5265(2) 0.27777(15) 0.0163(7) Uani 1 1 d . . .
C17 C 0.9303(2) 0.4937(2) 0.22072(15) 0.0159(7) Uani 1 1 d . . .
C18 C 0.9477(2) 0.5057(2) 0.16271(15) 0.0164(7) Uani 1 1 d . . .
C19 C 1.0324(3) 0.5409(2) 0.16493(17) 0.0209(7) Uani 1 1 d . . .
H19A H 1.0465 0.5478 0.1265 0.025 Uiso 1 1 calc R . .
C20 C 1.0974(3) 0.5667(2) 0.22008(17) 0.0227(8) Uani 1 1 d . . .
C21 C 1.0748(2) 0.5612(2) 0.27666(16) 0.0193(7) Uani 1 1 d . . .
H21A H 1.1169 0.5815 0.3152 0.023 Uiso 1 1 calc R . .
C22 C 0.5862(2) 0.5162(2) 0.28280(16) 0.0182(7) Uani 1 1 d . . .
C23 C 0.5564(3) 0.5086(3) 0.16494(19) 0.0316(9) Uani 1 1 d . . .
H23A H 0.5844 0.5163 0.1294 0.038 Uiso 1 1 calc R . .
C24 C 0.4742(3) 0.4063(3) 0.2063(2) 0.0342(10) Uani 1 1 d . . .
H24A H 0.4489 0.3467 0.1977 0.041 Uiso 1 1 calc R . .
C25 C 0.4378(3) 0.5570(2) 0.22352(19) 0.0285(9) Uani 1 1 d . . .
H25A H 0.3889 0.5965 0.2270 0.034 Uiso 1 1 calc R . .
C26 C 0.6273(3) 0.5284(2) 0.22666(17) 0.0240(8) Uani 1 1 d . . .
H26A H 0.6522 0.5874 0.2346 0.029 Uiso 1 1 calc R . .
H26B H 0.6769 0.4907 0.2230 0.029 Uiso 1 1 calc R . .
C27 C 0.5448(3) 0.4247(2) 0.26897(18) 0.0254(8) Uani 1 1 d . . .
H27A H 0.5925 0.3846 0.2662 0.030 Uiso 1 1 calc R . .
H27B H 0.5164 0.4170 0.3037 0.030 Uiso 1 1 calc R . .
C28 C 0.4807(3) 0.5684(3) 0.1698(2) 0.0327(9) Uani 1 1 d . . .
H28A H 0.5049 0.6275 0.1774 0.039 Uiso 1 1 calc R . .
H28B H 0.4353 0.5561 0.1298 0.039 Uiso 1 1 calc R . .
C29 C 0.3989(3) 0.4654(3) 0.2104(2) 0.0343(10) Uani 1 1 d . . .
H29A H 0.3694 0.4574 0.2446 0.041 Uiso 1 1 calc R . .
H29B H 0.3536 0.4526 0.1703 0.041 Uiso 1 1 calc R . .
C30 C 0.5084(3) 0.5751(2) 0.28539(18) 0.0243(8) Uani 1 1 d . . .
H30A H 0.4798 0.5678 0.3202 0.029 Uiso 1 1 calc R . .
H30B H 0.5326 0.6344 0.2945 0.029 Uiso 1 1 calc R . .
C31 C 0.5188(3) 0.4175(3) 0.1527(2) 0.0409(11) Uani 1 1 d . . .
H31A H 0.5677 0.3788 0.1499 0.049 Uiso 1 1 calc R . .
H31B H 0.4745 0.4036 0.1121 0.049 Uiso 1 1 calc R . .
C32 C 0.7131(3) 0.7094(3) 0.49527(19) 0.0343(10) Uani 1 1 d . . .
H32A H 0.7487 0.7032 0.5359 0.052 Uiso 1 1 calc R . .
H32B H 0.6500 0.7128 0.4977 0.052 Uiso 1 1 calc R . .
H32C H 0.7343 0.7610 0.4850 0.052 Uiso 1 1 calc R . .
C33 C 1.1251(2) 0.2778(2) 0.18556(15) 0.0179(7) Uani 1 1 d . . .
C34 C 1.1447(4) 0.1402(3) 0.1127(2) 0.0438(12) Uani 1 1 d . . .
H34A H 1.1636 0.0813 0.1112 0.053 Uiso 1 1 calc R . .
C35 C 1.1764(4) 0.2765(3) 0.0837(2) 0.0453(12) Uani 1 1 d . . .
H35A H 1.2165 0.3064 0.0638 0.054 Uiso 1 1 calc R . .
C36 C 1.0207(3) 0.2277(3) 0.07783(18) 0.0348(10) Uani 1 1 d . . .
H36A H 0.9575 0.2262 0.0540 0.042 Uiso 1 1 calc R . .
C37 C 1.1516(3) 0.1869(2) 0.18181(19) 0.0346(10) Uani 1 1 d . . .
H37A H 1.1119 0.1567 0.2012 0.041 Uiso 1 1 calc R . .
H37B H 1.2138 0.1870 0.2058 0.041 Uiso 1 1 calc R . .
C38 C 1.0278(3) 0.2735(3) 0.14759(18) 0.0336(10) Uani 1 1 d . . .
H38A H 1.0078 0.3314 0.1493 0.040 Uiso 1 1 calc R . .
H38B H 0.9881 0.2429 0.1667 0.040 Uiso 1 1 calc R . .
C39 C 1.2050(3) 0.1878(3) 0.0836(2) 0.0477(13) Uani 1 1 d . . .
H39A H 1.2675 0.1902 0.1076 0.057 Uiso 1 1 calc R . .
H39B H 1.2027 0.1573 0.0397 0.057 Uiso 1 1 calc R . .
C40 C 1.0816(4) 0.2735(3) 0.0480(2) 0.0451(12) Uani 1 1 d . . .
H40A H 1.0769 0.2438 0.0036 0.054 Uiso 1 1 calc R . .
H40B H 1.0630 0.3316 0.0483 0.054 Uiso 1 1 calc R . .
C41 C 1.1838(3) 0.3237(3) 0.1529(2) 0.0361(10) Uani 1 1 d . . .
H41A H 1.2469 0.3275 0.1760 0.043 Uiso 1 1 calc R . .
H41B H 1.1648 0.3818 0.1538 0.043 Uiso 1 1 calc R . .
C42 C 1.0482(4) 0.1382(3) 0.0768(2) 0.0447(12) Uani 1 1 d . . .
H42A H 1.0423 0.1070 0.0327 0.054 Uiso 1 1 calc R . .
H42B H 1.0084 0.1086 0.0966 0.054 Uiso 1 1 calc R . .
C43 C 1.3510(3) 0.3989(3) 0.3837(2) 0.0366(10) Uani 1 1 d . . .
H43A H 1.3813 0.3469 0.3730 0.055 Uiso 1 1 calc R . .
H43B H 1.3560 0.4142 0.4294 0.055 Uiso 1 1 calc R . .
H43C H 1.3790 0.4446 0.3700 0.055 Uiso 1 1 calc R . .
C44 C 0.8746(2) 0.4856(2) 0.10129(15) 0.0177(7) Uani 1 1 d . . .
C45 C 0.7694(3) 0.3744(2) 0.01956(17) 0.0274(9) Uani 1 1 d . . .
H45A H 0.7498 0.3130 0.0072 0.033 Uiso 1 1 calc R . .
C46 C 0.8352(3) 0.4941(2) -0.01409(17) 0.0266(8) Uani 1 1 d . . .
H46A H 0.8591 0.5114 -0.0485 0.032 Uiso 1 1 calc R . .
C47 C 0.7191(3) 0.5199(2) 0.05039(17) 0.0253(8) Uani 1 1 d . . .
H47A H 0.6668 0.5534 0.0580 0.030 Uiso 1 1 calc R . .
C48 C 0.8438(3) 0.3908(2) 0.07991(16) 0.0230(8) Uani 1 1 d . . .
H48A H 0.8954 0.3576 0.0719 0.028 Uiso 1 1 calc R . .
H48B H 0.8213 0.3721 0.1139 0.028 Uiso 1 1 calc R . .
C49 C 0.7932(3) 0.5373(2) 0.11087(16) 0.0203(7) Uani 1 1 d . . .
H49A H 0.7694 0.5223 0.1456 0.024 Uiso 1 1 calc R . .
H49B H 0.8122 0.5982 0.1229 0.024 Uiso 1 1 calc R . .
C50 C 0.8050(3) 0.4000(2) -0.03388(17) 0.0311(9) Uani 1 1 d . . .
H50A H 0.7575 0.3893 -0.0728 0.037 Uiso 1 1 calc R . .
H50B H 0.8560 0.3663 -0.0424 0.037 Uiso 1 1 calc R . .
C51 C 0.7547(3) 0.5453(2) -0.00274(17) 0.0272(9) Uani 1 1 d . . .
H51A H 0.7731 0.6063 0.0087 0.033 Uiso 1 1 calc R . .
H51B H 0.7072 0.5344 -0.0417 0.033 Uiso 1 1 calc R . .
C52 C 0.9089(3) 0.5101(2) 0.04618(16) 0.0240(8) Uani 1 1 d . . .
H52A H 0.9299 0.5706 0.0579 0.029 Uiso 1 1 calc R . .
H52B H 0.9604 0.4767 0.0383 0.029 Uiso 1 1 calc R . .
C53 C 0.6895(3) 0.4257(3) 0.03186(18) 0.0306(9) Uani 1 1 d . . .
H53A H 0.6410 0.4144 -0.0066 0.037 Uiso 1 1 calc R . .
H53B H 0.6662 0.4088 0.0662 0.037 Uiso 1 1 calc R . .
C54 C 1.1895(3) 0.6002(3) 0.2184(2) 0.0366(10) Uani 1 1 d . . .
H54A H 1.1840 0.6474 0.1969 0.055 Uiso 1 1 calc R . .
H54B H 1.2198 0.5552 0.1957 0.055 Uiso 1 1 calc R . .
H54C H 1.2244 0.6197 0.2616 0.055 Uiso 1 1 calc R . .
C55 C 0.9971(2) 0.1633(2) 0.32794(16) 0.0176(7) Uani 1 1 d . . .
H55A H 0.9910 0.2058 0.3014 0.021 Uiso 1 1 calc R . .
H55B H 1.0606 0.1493 0.3361 0.021 Uiso 1 1 calc R . .
C56 C 0.9727(2) 0.2012(2) 0.38979(15) 0.0165(7) Uani 1 1 d . . .
C57 C 0.8902(2) 0.23592(19) 0.39226(15) 0.0155(7) Uani 1 1 d . . .
C58 C 0.8630(3) 0.2605(2) 0.44984(16) 0.0187(7) Uani 1 1 d . . .
C59 C 0.9284(3) 0.2554(2) 0.50394(17) 0.0246(8) Uani 1 1 d . . .
H59A H 0.9130 0.2726 0.5438 0.030 Uiso 1 1 calc R . .
C60 C 1.0126(3) 0.2274(2) 0.50339(17) 0.0257(8) Uani 1 1 d . . .
C61 C 1.0341(3) 0.1982(2) 0.44517(16) 0.0216(7) Uani 1 1 d . . .
H61A H 1.0906 0.1762 0.4431 0.026 Uiso 1 1 calc R . .
C62 C 0.9707(2) 0.0589(2) 0.23164(16) 0.0196(7) Uani 1 1 d . . .
H62A H 0.9538 0.1016 0.2061 0.023 Uiso 1 1 calc R . .
H62B H 1.0369 0.0594 0.2416 0.023 Uiso 1 1 calc R . .
C63 C 0.9342(3) -0.0263(2) 0.19261(16) 0.0198(7) Uani 1 1 d . . .
C64 C 0.8420(2) -0.0437(2) 0.17034(15) 0.0172(7) Uani 1 1 d . . .
C65 C 0.8074(2) -0.1231(2) 0.13191(15) 0.0174(7) Uani 1 1 d . . .
C66 C 0.8698(3) -0.1834(2) 0.12106(16) 0.0216(8) Uani 1 1 d . . .
H66A H 0.8481 -0.2379 0.0966 0.026 Uiso 1 1 calc R . .
C67 C 0.9617(3) -0.1683(2) 0.14388(16) 0.0236(8) Uani 1 1 d . . .
C68 C 0.9932(3) -0.0881(2) 0.17874(16) 0.0224(8) Uani 1 1 d . . .
H68A H 1.0558 -0.0753 0.1933 0.027 Uiso 1 1 calc R . .
C69 C 0.9550(2) 0.0189(2) 0.33086(16) 0.0182(7) Uani 1 1 d . . .
H69A H 0.9603 0.0469 0.3756 0.022 Uiso 1 1 calc R . .
H69B H 1.0132 -0.0047 0.3268 0.022 Uiso 1 1 calc R . .
C70 C 0.8844(2) -0.0539(2) 0.31440(15) 0.0174(7) Uani 1 1 d . . .
C71 C 0.7982(3) -0.0415(2) 0.32378(15) 0.0180(7) Uani 1 1 d . . .
C72 C 0.7397(2) -0.1107(2) 0.32251(15) 0.0178(7) Uani 1 1 d . . .
C73 C 0.7687(3) -0.1913(2) 0.30208(16) 0.0200(7) Uani 1 1 d . . .
H73A H 0.7296 -0.2390 0.2987 0.024 Uiso 1 1 calc R . .
C74 C 0.8510(3) -0.2052(2) 0.28655(15) 0.0192(7) Uani 1 1 d . . .
C75 C 0.9095(3) -0.1354(2) 0.29549(15) 0.0182(7) Uani 1 1 d . . .
H75A H 0.9682 -0.1435 0.2885 0.022 Uiso 1 1 calc R . .
C76 C 0.7702(3) 0.2849(2) 0.46182(16) 0.0210(7) Uani 1 1 d . . .
C77 C 0.6389(3) 0.2332(3) 0.5013(2) 0.0377(11) Uani 1 1 d . . .
H77A H 0.6146 0.1851 0.5160 0.045 Uiso 1 1 calc R . .
C78 C 0.6882(3) 0.3866(3) 0.5307(2) 0.0361(10) Uani 1 1 d . . .
H78A H 0.6962 0.4388 0.5649 0.043 Uiso 1 1 calc R . .
C79 C 0.6114(3) 0.3209(3) 0.4208(2) 0.0328(9) Uani 1 1 d . . .
H79A H 0.5688 0.3301 0.3825 0.039 Uiso 1 1 calc R . .
C80 C 0.7300(3) 0.2125(2) 0.4850(2) 0.0297(9) Uani 1 1 d . . .
H80A H 0.7225 0.1601 0.4517 0.036 Uiso 1 1 calc R . .
H80B H 0.7718 0.2023 0.5227 0.036 Uiso 1 1 calc R . .
C81 C 0.7015(3) 0.2985(3) 0.40396(18) 0.0271(8) Uani 1 1 d . . .
H81A H 0.7249 0.3446 0.3875 0.033 Uiso 1 1 calc R . .
H81B H 0.6926 0.2464 0.3704 0.033 Uiso 1 1 calc R . .
C82 C 0.6519(3) 0.3127(3) 0.5538(2) 0.0403(11) Uani 1 1 d . . .
H82A H 0.6946 0.3033 0.5914 0.048 Uiso 1 1 calc R . .
H82B H 0.5942 0.3261 0.5657 0.048 Uiso 1 1 calc R . .
C83 C 0.6227(3) 0.4014(3) 0.4729(2) 0.0391(11) Uani 1 1 d . . .
H83A H 0.6458 0.4494 0.4583 0.047 Uiso 1 1 calc R . .
H83B H 0.5642 0.4151 0.4835 0.047 Uiso 1 1 calc R . .
C84 C 0.7784(3) 0.3666(2) 0.51413(19) 0.0289(9) Uani 1 1 d . . .
H84A H 0.8215 0.3594 0.5523 0.035 Uiso 1 1 calc R . .
H84B H 0.8018 0.4145 0.4995 0.035 Uiso 1 1 calc R . .
C85 C 0.5732(3) 0.2485(3) 0.4438(2) 0.0386(11) Uani 1 1 d . . .
H85A H 0.5152 0.2628 0.4548 0.046 Uiso 1 1 calc R . .
H85B H 0.5631 0.1967 0.4099 0.046 Uiso 1 1 calc R . .
C86 C 1.0775(3) 0.2233(3) 0.56376(19) 0.0356(10) Uani 1 1 d . . .
H86A H 1.0454 0.2025 0.5920 0.053 Uiso 1 1 calc R . .
H86B H 1.1055 0.2798 0.5842 0.053 Uiso 1 1 calc R . .
H86C H 1.1238 0.1849 0.5542 0.053 Uiso 1 1 calc R . .
C87 C 0.7082(2) -0.1416(2) 0.10105(16) 0.0190(7) Uani 1 1 d . . .
C88 C 0.5806(3) -0.0970(3) 0.0240(2) 0.0342(10) Uani 1 1 d . . .
H88A H 0.5638 -0.0564 -0.0040 0.041 Uiso 1 1 calc R . .
C89 C 0.5905(3) -0.2492(3) 0.0271(2) 0.0358(10) Uani 1 1 d . . .
H89A H 0.5805 -0.3082 0.0010 0.043 Uiso 1 1 calc R . .
C90 C 0.5486(3) -0.1480(3) 0.1158(2) 0.0367(10) Uani 1 1 d . . .
H90A H 0.5108 -0.1407 0.1480 0.044 Uiso 1 1 calc R . .
C91 C 0.6791(3) -0.0797(2) 0.05705(18) 0.0265(8) Uani 1 1 d . . .
H91A H 0.6890 -0.0209 0.0821 0.032 Uiso 1 1 calc R . .
H91B H 0.7163 -0.0856 0.0251 0.032 Uiso 1 1 calc R . .
C92 C 0.6479(3) -0.1328(3) 0.14946(17) 0.0271(8) Uani 1 1 d . . .
H92A H 0.6633 -0.1742 0.1764 0.033 Uiso 1 1 calc R . .
H92B H 0.6585 -0.0755 0.1769 0.033 Uiso 1 1 calc R . .
C93 C 0.5650(3) -0.1876(3) -0.01547(19) 0.0395(11) Uani 1 1 d . . .
H93A H 0.5012 -0.1988 -0.0372 0.047 Uiso 1 1 calc R . .
H93B H 0.6015 -0.1949 -0.0479 0.047 Uiso 1 1 calc R . .
C94 C 0.5325(3) -0.2392(3) 0.0760(2) 0.0433(12) Uani 1 1 d . . .
H94A H 0.5484 -0.2798 0.1035 0.052 Uiso 1 1 calc R . .
H94B H 0.4686 -0.2506 0.0548 0.052 Uiso 1 1 calc R . .
C95 C 0.6891(3) -0.2325(2) 0.06013(18) 0.0286(9) Uani 1 1 d . . .
H95A H 0.7264 -0.2405 0.0282 0.034 Uiso 1 1 calc R . .
H95B H 0.7055 -0.2736 0.0872 0.034 Uiso 1 1 calc R . .
C96 C 0.5239(3) -0.0854(3) 0.0739(2) 0.0374(10) Uani 1 1 d . . .
H96A H 0.5345 -0.0270 0.0996 0.045 Uiso 1 1 calc R . .
H96B H 0.4596 -0.0947 0.0532 0.045 Uiso 1 1 calc R . .
C97 C 1.0251(3) -0.2373(3) 0.1329(2) 0.0321(9) Uani 1 1 d . . .
H97A H 1.0870 -0.2134 0.1483 0.048 Uiso 1 1 calc R . .
H97B H 1.0151 -0.2623 0.0877 0.048 Uiso 1 1 calc R . .
H97C H 1.0145 -0.2809 0.1556 0.048 Uiso 1 1 calc R . .
C98 C 0.6535(3) -0.1004(2) 0.34687(19) 0.0246(8) Uani 1 1 d . . .
C99 C 0.4963(4) -0.0487(4) 0.3317(3) 0.0554(14) Uani 1 1 d . . .
H99A H 0.4507 -0.0219 0.3041 0.066 Uiso 1 1 calc R . .
C100 C 0.5285(4) -0.1751(3) 0.3792(3) 0.0635(19) Uani 1 1 d . . .
H10A H 0.5042 -0.2315 0.3819 0.076 Uiso 1 1 calc R . .
C101 C 0.5887(4) -0.0332(3) 0.4405(2) 0.0432(12) Uani 1 1 d . . .
H10B H 0.6038 0.0044 0.4835 0.052 Uiso 1 1 calc R . .
C102 C 0.5815(3) -0.0604(3) 0.3048(2) 0.0397(11) Uani 1 1 d . . .
H10C H 0.5661 -0.0969 0.2619 0.048 Uiso 1 1 calc R . .
H10D H 0.6055 -0.0048 0.3014 0.048 Uiso 1 1 calc R . .
C103 C 0.6737(3) -0.0454(3) 0.41402(19) 0.0312(9) Uani 1 1 d . . .
H10E H 0.7178 -0.0724 0.4418 0.037 Uiso 1 1 calc R . .
H10F H 0.7005 0.0105 0.4136 0.037 Uiso 1 1 calc R . .
C104 C 0.4583(4) -0.1363(4) 0.3354(4) 0.076(2) Uani 1 1 d . . .
H10G H 0.4028 -0.1302 0.3517 0.091 Uiso 1 1 calc R . .
H10H H 0.4437 -0.1737 0.2928 0.091 Uiso 1 1 calc R . .
C105 C 0.5507(4) -0.1183(3) 0.4445(3) 0.0632(18) Uani 1 1 d . . .
H10I H 0.4960 -0.1112 0.4617 0.076 Uiso 1 1 calc R . .
H10J H 0.5950 -0.1442 0.4729 0.076 Uiso 1 1 calc R . .
C106 C 0.6131(3) -0.1865(3) 0.3514(3) 0.0451(13) Uani 1 1 d . . .
H10K H 0.5976 -0.2240 0.3090 0.054 Uiso 1 1 calc R . .
H10L H 0.6581 -0.2136 0.3785 0.054 Uiso 1 1 calc R . .
C107 C 0.5203(4) 0.0066(3) 0.3977(3) 0.0503(14) Uani 1 1 d . . .
H10M H 0.5448 0.0627 0.3958 0.060 Uiso 1 1 calc R . .
H10N H 0.4657 0.0147 0.4150 0.060 Uiso 1 1 calc R . .
C108 C 0.8767(3) -0.2929(2) 0.26211(19) 0.0286(9) Uani 1 1 d . . .
H10O H 0.9347 -0.3023 0.2873 0.043 Uiso 1 1 calc R . .
H10P H 0.8809 -0.2993 0.2180 0.043 Uiso 1 1 calc R . .
H10Q H 0.8312 -0.3343 0.2651 0.043 Uiso 1 1 calc R . .
C109 C 0.8263(4) 0.1062(4) -0.0519(2) 0.0631(17) Uani 1 1 d . . .
H10R H 0.8062 0.0814 -0.0970 0.095 Uiso 1 1 calc R . .
H10S H 0.8658 0.0682 -0.0319 0.095 Uiso 1 1 calc R . .
H10T H 0.8588 0.1608 -0.0462 0.095 Uiso 1 1 calc R . .
C110 C 0.7462(3) 0.1186(3) -0.02200(18) 0.0365(10) Uani 1 1 d . . .
H11A H 0.7100 0.0644 -0.0319 0.044 Uiso 1 1 calc R . .
H11B H 0.7086 0.1599 -0.0405 0.044 Uiso 1 1 calc R . .
C111 C 0.7723(3) 0.1501(3) 0.04930(17) 0.0279(9) Uani 1 1 d . . .
H11C H 0.8039 0.1058 0.0680 0.034 Uiso 1 1 calc R . .
H11D H 0.8145 0.2005 0.0592 0.034 Uiso 1 1 calc R . .
C112 C 0.6932(3) 0.1728(2) 0.07962(16) 0.0257(8) Uani 1 1 d . . .
H11E H 0.6642 0.2195 0.0625 0.031 Uiso 1 1 calc R . .
H11F H 0.6491 0.1235 0.0667 0.031 Uiso 1 1 calc R . .
C113 C 0.7138(3) 0.1990(2) 0.15080(16) 0.0213(8) Uani 1 1 d . . .
C114 C 0.7973(3) 0.2131(2) 0.18817(16) 0.0232(8) Uani 1 1 d . . .
H11G H 0.8447 0.1935 0.1645 0.028 Uiso 1 1 calc R . .
C115 C 0.6339(3) 0.2042(3) 0.17847(18) 0.0290(9) Uani 1 1 d . . .
H11H H 0.5822 0.2264 0.1575 0.035 Uiso 1 1 calc R . .
C116 C 0.6307(3) 0.1789(3) 0.23250(18) 0.0307(9) Uani 1 1 d . . .
C117 C 0.5411(3) 0.1788(3) 0.2520(2) 0.0446(12) Uani 1 1 d . . .
H11I H 0.5128 0.2320 0.2471 0.054 Uiso 1 1 calc R . .
H11J H 0.5510 0.1760 0.2969 0.054 Uiso 1 1 calc R . .
C118 C 0.4764(4) 0.1013(4) 0.2107(2) 0.0556(14) Uani 1 1 d . . .
H11K H 0.4661 0.1042 0.1658 0.067 Uiso 1 1 calc R . .
H11L H 0.5047 0.0480 0.2154 0.067 Uiso 1 1 calc R . .
C119 C 0.3885(4) 0.1017(4) 0.2307(3) 0.0661(17) Uani 1 1 d . . .
H11M H 0.3601 0.1548 0.2257 0.079 Uiso 1 1 calc R . .
H11N H 0.3991 0.0995 0.2758 0.079 Uiso 1 1 calc R . .
C120 C 0.3255(5) 0.0264(5) 0.1916(4) 0.087(2) Uani 1 1 d . . .
H12B H 0.2691 0.0279 0.2060 0.131 Uiso 1 1 calc R . .
H12C H 0.3535 -0.0262 0.1967 0.131 Uiso 1 1 calc R . .
H12D H 0.3137 0.0294 0.1471 0.131 Uiso 1 1 calc R . .
C201 C 1.2507(6) 0.1487(7) 0.3489(4) 0.069(3) Uani 0.655(6) 1 d PDU A 1
O202 O 1.2040(4) 0.0836(4) 0.3680(3) 0.0581(17) Uani 0.655(6) 1 d PDU A 1
C203 C 1.2575(8) 0.0269(7) 0.3913(6) 0.094(3) Uani 0.655(6) 1 d PDU A 1
C204 C 1.2192(10) -0.0518(9) 0.3924(7) 0.122(3) Uani 0.655(6) 1 d PDU A 1
O205 O 1.1637(8) -0.1031(7) 0.3286(6) 0.153(4) Uani 0.655(6) 1 d PDU A 1
C206 C 1.1572(12) -0.1856(10) 0.3266(9) 0.151(6) Uani 0.655(6) 1 d PDU A 1
C211 C 0.8661(11) -0.0313(10) 0.5270(9) 0.063(4) Uani 0.345(6) 1 d PDU . 2
O212 O 0.9418(10) 0.0120(9) 0.5068(8) 0.076(4) Uani 0.345(6) 1 d PDU . 2
C213 C 1.0051(10) -0.0032(12) 0.4679(8) 0.060(4) Uani 0.345(6) 1 d PDU . 2
C214 C 1.0987(11) -0.0241(14) 0.4951(10) 0.059(4) Uani 0.345(6) 1 d PDU . 2
O215 O 1.1640(10) -0.0304(10) 0.4454(8) 0.105(4) Uani 0.345(6) 1 d PDU . 2
C216 C 1.1897(15) 0.0391(14) 0.4316(12) 0.105(4) Uani 0.345(6) 1 d PDU . 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'
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
O2 U1 O1 150.78(9) . .
O2 U1 O3 87.91(9) . .
O1 U1 O3 83.34(9) . .
O2 U1 O4 94.17(8) . .
O1 U1 O4 92.04(8) . .
O3 U1 O4 173.75(8) . .
O2 U1 C114 89.70(11) . .
O1 U1 C114 119.51(11) . .
O3 U1 C114 108.90(10) . .
O4 U1 C114 77.04(10) . .
O2 U1 N1 73.27(9) . .
O1 U1 N1 77.81(9) . .
O3 U1 N1 80.64(9) . .
O4 U1 N1 94.30(8) . .
C114 U1 N1 160.43(11) . .
O2 U1 U2 97.01(6) . .
O1 U1 U2 104.38(6) . .
O3 U1 U2 150.23(6) . .
O4 U1 U2 35.30(5) . .
C114 U1 U2 42.15(8) . .
N1 U1 U2 128.92(6) . .
O5 U2 O6 97.61(9) . .
O5 U2 O4 146.50(9) . .
O6 U2 O4 98.28(8) . .
O5 U2 C116 107.07(11) . .
O6 U2 C116 113.64(12) . .
O4 U2 C116 93.16(11) . .
O5 U2 N2 76.27(9) . .
O6 U2 N2 78.78(9) . .
O4 U2 N2 78.17(8) . .
C116 U2 N2 166.02(12) . .
O5 U2 C114 83.15(10) . .
O6 U2 C114 173.12(11) . .
O4 U2 C114 77.77(9) . .
C116 U2 C114 72.45(14) . .
N2 U2 C114 94.82(11) . .
O5 U2 U1 120.85(7) . .
O6 U2 U1 135.88(6) . .
O4 U2 U1 37.62(5) . .
C116 U2 U1 77.09(10) . .
N2 U2 U1 89.51(6) . .
C114 U2 U1 40.58(7) . .
C3 O1 U1 142.9(2) . .
C10 O2 U1 149.5(2) . .
C17 O3 U1 126.1(2) . .
C57 O4 U2 117.47(18) . .
C57 O4 U1 130.04(19) . .
U2 O4 U1 107.08(8) . .
C64 O5 U2 142.8(2) . .
C71 O6 U2 120.7(2) . .
C15 N1 C8 112.5(3) . .
C15 N1 C1 110.5(2) . .
C8 N1 C1 104.0(2) . .
C15 N1 U1 110.91(19) . .
C8 N1 U1 111.17(19) . .
C1 N1 U1 107.4(2) . .
C69 N2 C62 111.4(3) . .
C69 N2 C55 108.4(3) . .
C62 N2 C55 105.0(3) . .
C69 N2 U2 112.8(2) . .
C62 N2 U2 107.8(2) . .
C55 N2 U2 111.0(2) . .
N1 C1 C2 118.1(3) . .
N1 C1 H1A 107.8 . .
C2 C1 H1A 107.8 . .
N1 C1 H1B 107.8 . .
C2 C1 H1B 107.8 . .
H1A C1 H1B 107.1 . .
C7 C2 C3 120.0(3) . .
C7 C2 C1 118.1(3) . .
C3 C2 C1 121.7(3) . .
O1 C3 C2 117.1(3) . .
O1 C3 C4 122.7(3) . .
C2 C3 C4 120.2(3) . .
C5 C4 C3 116.7(3) . .
C5 C4 C22 120.9(3) . .
C3 C4 C22 122.3(3) . .
C6 C5 C4 124.1(3) . .
C6 C5 H5A 118.0 . .
C4 C5 H5A 118.0 . .
C7 C6 C5 117.7(3) . .
C7 C6 C32 120.9(3) . .
C5 C6 C32 121.4(3) . .
C6 C7 C2 121.1(3) . .
C6 C7 H7A 119.5 . .
C2 C7 H7A 119.5 . .
N1 C8 C9 118.7(3) . .
N1 C8 H8A 107.6 . .
C9 C8 H8A 107.6 . .
N1 C8 H8B 107.6 . .
C9 C8 H8B 107.6 . .
H8A C8 H8B 107.1 . .
C14 C9 C10 120.6(3) . .
C14 C9 C8 117.6(3) . .
C10 C9 C8 121.4(3) . .
O2 C10 C9 116.5(3) . .
O2 C10 C11 123.5(3) . .
C9 C10 C11 119.9(3) . .
C12 C11 C10 116.5(3) . .
C12 C11 C33 116.5(3) . .
C10 C11 C33 127.1(3) . .
C13 C12 C11 124.7(4) . .
C13 C12 H12A 117.7 . .
C11 C12 H12A 117.7 . .
C12 C13 C14 116.8(4) . .
C12 C13 C43 120.9(4) . .
C14 C13 C43 122.3(3) . .
C9 C14 C13 121.2(3) . .
C9 C14 H14A 119.4 . .
C13 C14 H14A 119.4 . .
N1 C15 C16 118.3(3) . .
N1 C15 H15A 107.7 . .
C16 C15 H15A 107.7 . .
N1 C15 H15B 107.7 . .
C16 C15 H15B 107.7 . .
H15A C15 H15B 107.1 . .
C21 C16 C17 119.7(3) . .
C21 C16 C15 119.4(3) . .
C17 C16 C15 120.4(3) . .
O3 C17 C16 117.9(3) . .
O3 C17 C18 121.6(3) . .
C16 C17 C18 120.5(3) . .
C19 C18 C17 116.4(3) . .
C19 C18 C44 121.9(3) . .
C17 C18 C44 121.6(3) . .
C20 C19 C18 123.8(3) . .
C20 C19 H19A 118.1 . .
C18 C19 H19A 118.1 . .
C19 C20 C21 117.9(3) . .
C19 C20 C54 120.8(3) . .
C21 C20 C54 121.2(3) . .
C16 C21 C20 121.1(3) . .
C16 C21 H21A 119.5 . .
C20 C21 H21A 119.5 . .
C4 C22 C30 112.5(3) . .
C4 C22 C27 112.6(3) . .
C30 C22 C27 106.9(3) . .
C4 C22 C26 108.5(3) . .
C30 C22 C26 107.1(3) . .
C27 C22 C26 109.1(3) . .
C31 C23 C28 109.6(4) . .
C31 C23 C26 109.3(3) . .
C28 C23 C26 109.7(3) . .
C31 C23 H23A 109.4 . .
C28 C23 H23A 109.4 . .
C26 C23 H23A 109.4 . .
C29 C24 C31 109.9(4) . .
C29 C24 C27 110.4(4) . .
C31 C24 C27 109.4(3) . .
C29 C24 H24A 109.0 . .
C31 C24 H24A 109.0 . .
C27 C24 H24A 109.0 . .
C28 C25 C30 109.7(3) . .
C28 C25 C29 109.0(4) . .
C30 C25 C29 109.0(3) . .
C28 C25 H25A 109.7 . .
C30 C25 H25A 109.7 . .
C29 C25 H25A 109.7 . .
C23 C26 C22 110.8(3) . .
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 . .
C24 C27 C22 110.1(3) . .
C24 C27 H27A 109.7 . .
C22 C27 H27A 109.7 . .
C24 C27 H27B 109.7 . .
C22 C27 H27B 109.7 . .
H27A C27 H27B 108.2 . .
C25 C28 C23 109.7(3) . .
C25 C28 H28A 109.7 . .
C23 C28 H28A 109.7 . .
C25 C28 H28B 109.7 . .
C23 C28 H28B 109.7 . .
H28A C28 H28B 108.2 . .
C24 C29 C25 109.0(3) . .
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 . .
C25 C30 C22 112.2(3) . .
C25 C30 H30A 109.2 . .
C22 C30 H30A 109.2 . .
C25 C30 H30B 109.2 . .
C22 C30 H30B 109.2 . .
H30A C30 H30B 107.9 . .
C23 C31 C24 109.4(3) . .
C23 C31 H31A 109.8 . .
C24 C31 H31A 109.8 . .
C23 C31 H31B 109.8 . .
C24 C31 H31B 109.8 . .
H31A C31 H31B 108.2 . .
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 . .
C37 C33 C41 109.5(3) . .
C37 C33 C11 109.5(3) . .
C41 C33 C11 109.1(3) . .
C37 C33 C38 107.0(3) . .
C41 C33 C38 107.2(3) . .
C11 C33 C38 114.5(3) . .
C39 C34 C42 109.6(4) . .
C39 C34 C37 108.8(4) . .
C42 C34 C37 108.8(4) . .
C39 C34 H34A 109.9 . .
C42 C34 H34A 109.9 . .
C37 C34 H34A 109.9 . .
C40 C35 C39 109.9(4) . .
C40 C35 C41 109.6(4) . .
C39 C35 C41 108.4(4) . .
C40 C35 H35A 109.7 . .
C39 C35 H35A 109.7 . .
C41 C35 H35A 109.7 . .
C40 C36 C42 110.0(4) . .
C40 C36 C38 110.2(4) . .
C42 C36 C38 108.1(4) . .
C40 C36 H36A 109.5 . .
C42 C36 H36A 109.5 . .
C38 C36 H36A 109.5 . .
C33 C37 C34 111.0(3) . .
C33 C37 H37A 109.4 . .
C34 C37 H37A 109.4 . .
C33 C37 H37B 109.4 . .
C34 C37 H37B 109.4 . .
H37A C37 H37B 108.0 . .
C33 C38 C36 110.8(3) . .
C33 C38 H38A 109.5 . .
C36 C38 H38A 109.5 . .
C33 C38 H38B 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 108.1 . .
C35 C39 C34 111.0(4) . .
C35 C39 H39A 109.4 . .
C34 C39 H39A 109.4 . .
C35 C39 H39B 109.4 . .
C34 C39 H39B 109.4 . .
H39A C39 H39B 108.0 . .
C35 C40 C36 109.8(4) . .
C35 C40 H40A 109.7 . .
C36 C40 H40A 109.7 . .
C35 C40 H40B 109.7 . .
C36 C40 H40B 109.7 . .
H40A C40 H40B 108.2 . .
C33 C41 C35 111.0(3) . .
C33 C41 H41A 109.4 . .
C35 C41 H41A 109.4 . .
C33 C41 H41B 109.4 . .
C35 C41 H41B 109.4 . .
H41A C41 H41B 108.0 . .
C36 C42 C34 109.6(4) . .
C36 C42 H42A 109.7 . .
C34 C42 H42A 109.7 . .
C36 C42 H42B 109.7 . .
C34 C42 H42B 109.7 . .
H42A C42 H42B 108.2 . .
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 . .
C49 C44 C18 109.4(3) . .
C49 C44 C48 109.2(3) . .
C18 C44 C48 112.8(3) . .
C49 C44 C52 107.7(3) . .
C18 C44 C52 111.1(3) . .
C48 C44 C52 106.5(3) . .
C50 C45 C53 109.8(3) . .
C50 C45 C48 109.7(3) . .
C53 C45 C48 109.6(3) . .
C50 C45 H45A 109.3 . .
C53 C45 H45A 109.3 . .
C48 C45 H45A 109.3 . .
C50 C46 C51 109.1(3) . .
C50 C46 C52 109.7(3) . .
C51 C46 C52 110.2(3) . .
C50 C46 H46A 109.3 . .
C51 C46 H46A 109.3 . .
C52 C46 H46A 109.3 . .
C51 C47 C53 109.4(3) . .
C51 C47 C49 109.6(3) . .
C53 C47 C49 109.5(3) . .
C51 C47 H47A 109.5 . .
C53 C47 H47A 109.5 . .
C49 C47 H47A 109.5 . .
C45 C48 C44 110.8(3) . .
C45 C48 H48A 109.5 . .
C44 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
C44 C48 H48B 109.5 . .
H48A C48 H48B 108.1 . .
C47 C49 C44 111.1(3) . .
C47 C49 H49A 109.4 . .
C44 C49 H49A 109.4 . .
C47 C49 H49B 109.4 . .
C44 C49 H49B 109.4 . .
H49A C49 H49B 108.0 . .
C45 C50 C46 108.6(3) . .
C45 C50 H50A 110.0 . .
C46 C50 H50A 110.0 . .
C45 C50 H50B 110.0 . .
C46 C50 H50B 110.0 . .
H50A C50 H50B 108.4 . .
C47 C51 C46 109.3(3) . .
C47 C51 H51A 109.8 . .
C46 C51 H51A 109.8 . .
C47 C51 H51B 109.8 . .
C46 C51 H51B 109.8 . .
H51A C51 H51B 108.3 . .
C46 C52 C44 111.2(3) . .
C46 C52 H52A 109.4 . .
C44 C52 H52A 109.4 . .
C46 C52 H52B 109.4 . .
C44 C52 H52B 109.4 . .
H52A C52 H52B 108.0 . .
C47 C53 C45 109.4(3) . .
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 . .
N2 C55 C56 112.8(3) . .
N2 C55 H55A 109.0 . .
C56 C55 H55A 109.0 . .
N2 C55 H55B 109.0 . .
C56 C55 H55B 109.0 . .
H55A C55 H55B 107.8 . .
C61 C56 C57 120.5(3) . .
C61 C56 C55 117.9(3) . .
C57 C56 C55 121.6(3) . .
O4 C57 C56 115.4(3) . .
O4 C57 C58 123.5(3) . .
C56 C57 C58 121.2(3) . .
C57 C58 C59 114.9(3) . .
C57 C58 C76 129.3(3) . .
C59 C58 C76 115.5(3) . .
C60 C59 C58 125.1(3) . .
C60 C59 H59A 117.4 . .
C58 C59 H59A 117.4 . .
C59 C60 C61 117.8(3) . .
C59 C60 C86 121.2(4) . .
C61 C60 C86 120.9(4) . .
C60 C61 C56 120.2(4) . .
C60 C61 H61A 119.9 . .
C56 C61 H61A 119.9 . .
C63 C62 N2 115.2(3) . .
C63 C62 H62A 108.5 . .
N2 C62 H62A 108.5 . .
C63 C62 H62B 108.5 . .
N2 C62 H62B 108.5 . .
H62A C62 H62B 107.5 . .
C68 C63 C64 120.2(3) . .
C68 C63 C62 119.3(3) . .
C64 C63 C62 120.5(3) . .
O5 C64 C63 117.3(3) . .
O5 C64 C65 121.9(3) . .
C63 C64 C65 120.7(3) . .
C66 C65 C64 116.3(3) . .
C66 C65 C87 121.3(3) . .
C64 C65 C87 122.3(3) . .
C67 C66 C65 124.0(3) . .
C67 C66 H66A 118.0 . .
C65 C66 H66A 118.0 . .
C68 C67 C66 117.7(3) . .
C68 C67 C97 120.9(4) . .
C66 C67 C97 121.4(3) . .
C67 C68 C63 120.9(4) . .
C67 C68 H68A 119.6 . .
C63 C68 H68A 119.6 . .
N2 C69 C70 116.6(3) . .
N2 C69 H69A 108.1 . .
C70 C69 H69A 108.1 . .
N2 C69 H69B 108.1 . .
C70 C69 H69B 108.1 . .
H69A C69 H69B 107.3 . .
C75 C70 C71 119.6(3) . .
C75 C70 C69 118.7(3) . .
C71 C70 C69 121.4(3) . .
O6 C71 C70 117.9(3) . .
O6 C71 C72 121.3(3) . .
C70 C71 C72 120.8(3) . .
C73 C72 C71 116.1(3) . .
C73 C72 C98 120.7(3) . .
C71 C72 C98 123.0(3) . .
C74 C73 C72 123.8(3) . .
C74 C73 H73A 118.1 . .
C72 C73 H73A 118.1 . .
C73 C74 C75 117.5(3) . .
C73 C74 C108 121.4(3) . .
C75 C74 C108 121.1(3) . .
C74 C75 C70 121.5(3) . .
C74 C75 H75A 119.2 . .
C70 C75 H75A 119.2 . .
C81 C76 C80 106.8(3) . .
C81 C76 C58 115.6(3) . .
C80 C76 C58 107.8(3) . .
C81 C76 C84 107.4(3) . .
C80 C76 C84 108.0(3) . .
C58 C76 C84 110.9(3) . .
C85 C77 C82 109.3(4) . .
C85 C77 C80 110.3(4) . .
C82 C77 C80 108.8(4) . .
C85 C77 H77A 109.5 . .
C82 C77 H77A 109.5 . .
C80 C77 H77A 109.5 . .
C83 C78 C84 109.7(3) . .
C83 C78 C82 110.0(4) . .
C84 C78 C82 109.6(4) . .
C83 C78 H78A 109.2 . .
C84 C78 H78A 109.2 . .
C82 C78 H78A 109.2 . .
C85 C79 C81 109.6(4) . .
C85 C79 C83 109.0(3) . .
C81 C79 C83 110.7(4) . .
C85 C79 H79A 109.2 . .
C81 C79 H79A 109.2 . .
C83 C79 H79A 109.2 . .
C77 C80 C76 111.5(3) . .
C77 C80 H80A 109.3 . .
C76 C80 H80A 109.3 . .
C77 C80 H80B 109.3 . .
C76 C80 H80B 109.3 . .
H80A C80 H80B 108.0 . .
C79 C81 C76 111.3(3) . .
C79 C81 H81A 109.4 . .
C76 C81 H81A 109.4 . .
C79 C81 H81B 109.4 . .
C76 C81 H81B 109.4 . .
H81A C81 H81B 108.0 . .
C77 C82 C78 109.2(3) . .
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 . .
C78 C83 C79 108.5(3) . .
C78 C83 H83A 110.0 . .
C79 C83 H83A 110.0 . .
C78 C83 H83B 110.0 . .
C79 C83 H83B 110.0 . .
H83A C83 H83B 108.4 . .
C78 C84 C76 111.3(3) . .
C78 C84 H84A 109.4 . .
C76 C84 H84A 109.4 . .
C78 C84 H84B 109.4 . .
C76 C84 H84B 109.4 . .
H84A C84 H84B 108.0 . .
C77 C85 C79 109.2(4) . .
C77 C85 H85A 109.8 . .
C79 C85 H85A 109.8 . .
C77 C85 H85B 109.8 . .
C79 C85 H85B 109.8 . .
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 C92 112.8(3) . .
C65 C87 C95 111.6(3) . .
C92 C87 C95 106.9(3) . .
C65 C87 C91 109.4(3) . .
C92 C87 C91 108.5(3) . .
C95 C87 C91 107.5(3) . .
C91 C88 C96 108.8(3) . .
C91 C88 C93 109.7(3) . .
C96 C88 C93 109.9(4) . .
C91 C88 H88A 109.5 . .
C96 C88 H88A 109.5 . .
C93 C88 H88A 109.5 . .
C93 C89 C94 109.7(4) . .
C93 C89 C95 109.8(4) . .
C94 C89 C95 109.7(3) . .
C93 C89 H89A 109.2 . .
C94 C89 H89A 109.2 . .
C95 C89 H89A 109.2 . .
C96 C90 C92 110.3(4) . .
C96 C90 C94 110.2(4) . .
C92 C90 C94 108.7(4) . .
C96 C90 H90A 109.2 . .
C92 C90 H90A 109.2 . .
C94 C90 H90A 109.2 . .
C88 C91 C87 111.3(3) . .
C88 C91 H91A 109.4 . .
C87 C91 H91A 109.4 . .
C88 C91 H91B 109.4 . .
C87 C91 H91B 109.4 . .
H91A C91 H91B 108.0 . .
C90 C92 C87 110.6(3) . .
C90 C92 H92A 109.5 . .
C87 C92 H92A 109.5 . .
C90 C92 H92B 109.5 . .
C87 C92 H92B 109.5 . .
H92A C92 H92B 108.1 . .
C89 C93 C88 109.5(3) . .
C89 C93 H93A 109.8 . .
C88 C93 H93A 109.8 . .
C89 C93 H93B 109.8 . .
C88 C93 H93B 109.8 . .
H93A C93 H93B 108.2 . .
C89 C94 C90 108.6(4) . .
C89 C94 H94A 110.0 . .
C90 C94 H94A 110.0 . .
C89 C94 H94B 110.0 . .
C90 C94 H94B 110.0 . .
H94A C94 H94B 108.3 . .
C89 C95 C87 111.3(3) . .
C89 C95 H95A 109.4 . .
C87 C95 H95A 109.4 . .
C89 C95 H95B 109.4 . .
C87 C95 H95B 109.4 . .
H95A C95 H95B 108.0 . .
C90 C96 C88 109.4(3) . .
C90 C96 H96A 109.8 . .
C88 C96 H96A 109.8 . .
C90 C96 H96B 109.8 . .
C88 C96 H96B 109.8 . .
H96A C96 H96B 108.2 . .
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 . .
C72 C98 C103 109.7(3) . .
C72 C98 C102 112.6(3) . .
C103 C98 C102 109.0(3) . .
C72 C98 C106 111.2(3) . .
C103 C98 C106 106.3(3) . .
C102 C98 C106 107.8(4) . .
C107 C99 C102 109.2(4) . .
C107 C99 C104 108.9(5) . .
C102 C99 C104 108.8(4) . .
C107 C99 H99A 110.0 . .
C102 C99 H99A 110.0 . .
C104 C99 H99A 110.0 . .
C105 C100 C104 110.0(5) . .
C105 C100 C106 110.5(5) . .
C104 C100 C106 108.8(5) . .
C105 C100 H10A 109.2 . .
C104 C100 H10A 109.2 . .
C106 C100 H10A 109.2 . .
C107 C101 C105 109.6(5) . .
C107 C101 C103 109.7(4) . .
C105 C101 C103 109.2(4) . .
C107 C101 H10B 109.5 . .
C105 C101 H10B 109.5 . .
C103 C101 H10B 109.5 . .
C98 C102 C99 111.2(4) . .
C98 C102 H10C 109.4 . .
C99 C102 H10C 109.4 . .
C98 C102 H10D 109.4 . .
C99 C102 H10D 109.4 . .
H10C C102 H10D 108.0 . .
C101 C103 C98 111.5(4) . .
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 108.9(5) . .
C100 C104 H10G 109.9 . .
C99 C104 H10G 109.9 . .
C100 C104 H10H 109.9 . .
C99 C104 H10H 109.9 . .
H10G C104 H10H 108.3 . .
C101 C105 C100 109.1(4) . .
C101 C105 H10I 109.9 . .
C100 C105 H10I 109.9 . .
C101 C105 H10J 109.9 . .
C100 C105 H10J 109.9 . .
H10I C105 H10J 108.3 . .
C100 C106 C98 110.9(3) . .
C100 C106 H10K 109.5 . .
C98 C106 H10K 109.5 . .
C100 C106 H10L 109.5 . .
C98 C106 H10L 109.5 . .
H10K C106 H10L 108.1 . .
C101 C107 C99 110.8(4) . .
C101 C107 H10M 109.5 . .
C99 C107 H10M 109.5 . .
C101 C107 H10N 109.5 . .
C99 C107 H10N 109.5 . .
H10M C107 H10N 108.1 . .
C74 C108 H10O 109.5 . .
C74 C108 H10P 109.5 . .
H10O C108 H10P 109.5 . .
C74 C108 H10Q 109.5 . .
H10O C108 H10Q 109.5 . .
H10P C108 H10Q 109.5 . .
C110 C109 H10R 109.5 . .
C110 C109 H10S 109.5 . .
H10R C109 H10S 109.5 . .
C110 C109 H10T 109.5 . .
H10R C109 H10T 109.5 . .
H10S C109 H10T 109.5 . .
C109 C110 C111 112.7(4) . .
C109 C110 H11A 109.1 . .
C111 C110 H11A 109.1 . .
C109 C110 H11B 109.1 . .
C111 C110 H11B 109.1 . .
H11A C110 H11B 107.8 . .
C112 C111 C110 113.7(3) . .
C112 C111 H11C 108.8 . .
C110 C111 H11C 108.8 . .
C112 C111 H11D 108.8 . .
C110 C111 H11D 108.8 . .
H11C C111 H11D 107.7 . .
C113 C112 C111 116.3(3) . .
C113 C112 H11E 108.2 . .
C111 C112 H11E 108.2 . .
C113 C112 H11F 108.2 . .
C111 C112 H11F 108.2 . .
H11E C112 H11F 107.4 . .
C114 C113 C115 120.8(3) . .
C114 C113 C112 125.0(4) . .
C115 C113 C112 114.1(3) . .
C113 C114 U1 122.5(3) . .
C113 C114 U2 97.2(2) . .
U1 C114 U2 97.27(12) . .
C113 C114 H11G 112.4 . .
U1 C114 H11G 112.4 . .
U2 C114 H11G 112.4 . .
C116 C115 C113 123.2(4) . .
C116 C115 H11H 118.4 . .
C113 C115 H11H 118.4 . .
C115 C116 C117 117.7(4) . .
C115 C116 U2 106.7(3) . .
C117 C116 U2 134.4(3) . .
C116 C117 C118 111.3(4) . .
C116 C117 H11I 109.4 . .
C118 C117 H11I 109.4 . .
C116 C117 H11J 109.4 . .
C118 C117 H11J 109.4 . .
H11I C117 H11J 108.0 . .
C119 C118 C117 110.7(4) . .
C119 C118 H11K 109.5 . .
C117 C118 H11K 109.5 . .
C119 C118 H11L 109.5 . .
C117 C118 H11L 109.5 . .
H11K C118 H11L 108.1 . .
C118 C119 C120 111.3(6) . .
C118 C119 H11M 109.4 . .
C120 C119 H11M 109.4 . .
C118 C119 H11N 109.4 . .
C120 C119 H11N 109.4 . .
H11M C119 H11N 108.0 . .
C119 C120 H12B 109.5 . .
C119 C120 H12C 109.5 . .
H12B C120 H12C 109.5 . .
C119 C120 H12D 109.5 . .
H12B C120 H12D 109.5 . .
H12C C120 H12D 109.5 . .
C203 O202 C201 114.4(8) . .
O202 C203 C204 118.9(10) . .
C203 C204 O205 115.9(12) . .
C206 O205 C204 112.6(11) . .
O215 C211 C214 81.8(14) 2_756 2_756
O215 C211 C216 59.3(12) 2_756 2_756
C214 C211 C216 141.1(18) 2_756 2_756
O215 C211 O212 99.6(14) 2_756 .
C216 C211 O212 153.6(18) 2_756 .
O215 C211 C213 105.4(14) 2_756 2_756
C214 C211 C213 48.6(10) 2_756 2_756
C216 C211 C213 138.1(17) 2_756 2_756
C214 O212 C213 148(4) 2_756 2_756
C214 O212 C213 138(3) 2_756 .
C213 O212 C213 73.1(19) 2_756 .
C214 O212 C211 54(2) 2_756 .
C213 O212 C211 107.6(19) 2_756 .
C213 O212 C211 142.7(14) . .
O212 C213 O212 106.9(19) 2_756 .
O212 C213 C213 69.5(17) 2_756 2_756
O212 C213 C214 119.9(17) . .
C213 C213 C214 82.6(15) 2_756 .
O212 C213 C214 119(2) 2_756 2_756
C213 C213 C214 50.1(11) 2_756 2_756
C214 C213 C214 132.6(12) . 2_756
O212 C213 C211 46.6(14) 2_756 2_756
O212 C213 C211 137.7(16) . 2_756
C213 C213 C211 106.7(17) 2_756 2_756
C214 C213 C211 144.4(14) 2_756 2_756
O212 C214 C211 101(3) 2_756 2_756
C211 C214 C213 92.3(14) 2_756 .
O212 C214 O215 131(3) 2_756 .
C211 C214 O215 47.6(11) 2_756 .
C213 C214 O215 112.7(13) . .
C211 C214 C213 118.9(14) 2_756 2_756
C213 C214 C213 47.4(12) . 2_756
O215 C214 C213 159.2(13) . 2_756
C211 O215 C216 67.6(15) 2_756 .
C211 O215 C214 50.6(13) 2_756 .
C216 O215 C214 118.3(18) . .
O215 C216 C211 53.1(12) . 2_756
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 2.140(2) .
U1 O1 2.149(2) .
U1 O3 2.167(2) .
U1 O4 2.462(2) .
U1 C114 2.528(3) .
U1 N1 2.556(3) .
U1 U2 3.8552(3) .
U2 O5 2.134(2) .
U2 O6 2.175(2) .
U2 O4 2.331(2) .
U2 C116 2.464(4) .
U2 N2 2.572(3) .
U2 C114 2.608(4) .
O1 C3 1.353(4) .
O2 C10 1.368(4) .
O3 C17 1.357(4) .
O4 C57 1.397(4) .
O5 C64 1.364(4) .
O6 C71 1.383(4) .
N1 C15 1.492(4) .
N1 C8 1.498(4) .
N1 C1 1.504(4) .
N2 C69 1.495(4) .
N2 C62 1.507(4) .
N2 C55 1.507(4) .
C1 C2 1.506(5) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C7 1.395(5) .
C2 C3 1.409(5) .
C3 C4 1.415(5) .
C4 C5 1.396(5) .
C4 C22 1.529(5) .
C5 C6 1.391(5) .
C5 H5A 0.9500 .
C6 C7 1.386(5) .
C6 C32 1.512(5) .
C7 H7A 0.9500 .
C8 C9 1.504(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C14 1.386(5) .
C9 C10 1.395(4) .
C10 C11 1.409(5) .
C11 C12 1.404(5) .
C11 C33 1.541(5) .
C12 C13 1.378(5) .
C12 H12A 0.9500 .
C13 C14 1.392(5) .
C13 C43 1.511(6) .
C14 H14A 0.9500 .
C15 C16 1.522(5) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C21 1.386(5) .
C16 C17 1.408(5) .
C17 C18 1.419(4) .
C18 C19 1.394(5) .
C18 C44 1.545(5) .
C19 C20 1.390(5) .
C19 H19A 0.9500 .
C20 C21 1.391(5) .
C20 C54 1.511(5) .
C21 H21A 0.9500 .
C22 C30 1.544(5) .
C22 C27 1.546(5) .
C22 C26 1.554(5) .
C23 C31 1.525(6) .
C23 C28 1.532(6) .
C23 C26 1.532(5) .
C23 H23A 1.0000 .
C24 C29 1.519(6) .
C24 C31 1.531(7) .
C24 C27 1.545(5) .
C24 H24A 1.0000 .
C25 C28 1.518(6) .
C25 C30 1.533(5) .
C25 C29 1.536(6) .
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 1.529(5) .
C33 C41 1.536(5) .
C33 C38 1.544(5) .
C34 C39 1.514(7) .
C34 C42 1.523(7) .
C34 C37 1.546(6) .
C34 H34A 1.0000 .
C35 C40 1.498(7) .
C35 C39 1.512(7) .
C35 C41 1.548(6) .
C35 H35A 1.0000 .
C36 C40 1.515(7) .
C36 C42 1.517(6) .
C36 C38 1.554(5) .
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 C49 1.542(5) .
C44 C48 1.546(5) .
C44 C52 1.548(5) .
C45 C50 1.531(6) .
C45 C53 1.532(6) .
C45 C48 1.541(5) .
C45 H45A 1.0000 .
C46 C50 1.532(5) .
C46 C51 1.534(6) .
C46 C52 1.534(5) .
C46 H46A 1.0000 .
C47 C51 1.524(5) .
C47 C53 1.531(6) .
C47 C49 1.540(5) .
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 1.509(5) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
C56 C61 1.395(5) .
C56 C57 1.400(5) .
C57 C58 1.408(5) .
C58 C59 1.415(5) .
C58 C76 1.543(5) .
C59 C60 1.376(6) .
C59 H59A 0.9500 .
C60 C61 1.390(5) .
C60 C86 1.510(5) .
C61 H61A 0.9500 .
C62 C63 1.497(5) .
C62 H62A 0.9900 .
C62 H62B 0.9900 .
C63 C68 1.393(5) .
C63 C64 1.398(5) .
C64 C65 1.413(5) .
C65 C66 1.400(5) .
C65 C87 1.526(5) .
C66 C67 1.391(5) .
C66 H66A 0.9500 .
C67 C68 1.387(5) .
C67 C97 1.512(5) .
C68 H68A 0.9500 .
C69 C70 1.518(5) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 C75 1.389(5) .
C70 C71 1.390(5) .
C71 C72 1.413(5) .
C72 C73 1.405(5) .
C72 C98 1.527(5) .
C73 C74 1.383(5) .
C73 H73A 0.9500 .
C74 C75 1.384(5) .
C74 C108 1.506(5) .
C75 H75A 0.9500 .
C76 C81 1.542(5) .
C76 C80 1.542(5) .
C76 C84 1.555(5) .
C77 C85 1.522(7) .
C77 C82 1.527(6) .
C77 C80 1.539(6) .
C77 H77A 1.0000 .
C78 C83 1.523(7) .
C78 C84 1.524(6) .
C78 C82 1.535(6) .
C78 H78A 1.0000 .
C79 C85 1.526(6) .
C79 C81 1.533(6) .
C79 C83 1.534(6) .
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 C92 1.544(5) .
C87 C95 1.549(5) .
C87 C91 1.553(5) .
C88 C91 1.526(6) .
C88 C96 1.528(6) .
C88 C93 1.532(6) .
C88 H88A 1.0000 .
C89 C93 1.518(6) .
C89 C94 1.525(6) .
C89 C95 1.528(6) .
C89 H89A 1.0000 .
C90 C96 1.519(7) .
C90 C92 1.538(6) .
C90 C94 1.543(6) .
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 C103 1.537(5) .
C98 C102 1.539(6) .
C98 C106 1.547(5) .
C99 C107 1.518(8) .
C99 C102 1.543(7) .
C99 C104 1.549(8) .
C99 H99A 1.0000 .
C100 C105 1.515(9) .
C100 C104 1.532(10) .
C100 C106 1.544(6) .
C100 H10A 1.0000 .
C101 C107 1.513(7) .
C101 C105 1.514(6) .
C101 C103 1.535(6) .
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 .
C109 C110 1.508(7) .
C109 H10R 0.9800 .
C109 H10S 0.9800 .
C109 H10T 0.9800 .
C110 C111 1.524(5) .
C110 H11A 0.9900 .
C110 H11B 0.9900 .
C111 C112 1.519(6) .
C111 H11C 0.9900 .
C111 H11D 0.9900 .
C112 C113 1.513(5) .
C112 H11E 0.9900 .
C112 H11F 0.9900 .
C113 C114 1.359(5) .
C113 C115 1.475(6) .
C114 H11G 1.0000 .
C115 C116 1.357(6) .
C115 H11H 0.9500 .
C116 C117 1.520(6) .
C117 C118 1.580(7) .
C117 H11I 0.9900 .
C117 H11J 0.9900 .
C118 C119 1.501(8) .
C118 H11K 0.9900 .
C118 H11L 0.9900 .
C119 C120 1.530(8) .
C119 H11M 0.9900 .
C119 H11N 0.9900 .
C120 H12B 0.9800 .
C120 H12C 0.9800 .
C120 H12D 0.9800 .
C201 O202 1.446(10) .
O202 C203 1.357(10) .
C203 C204 1.402(15) .
C204 O205 1.552(15) .
O205 C206 1.331(15) .
C211 O215 1.21(2) 2_756
C211 C214 1.27(3) 2_756
C211 C216 1.40(3) 2_756
C211 O212 1.533(16) .
C211 C213 2.01(2) 2_756
O212 C214 0.650(18) 2_756
O212 C213 0.920(19) 2_756
O212 C213 1.419(15) .
C213 O212 0.920(19) 2_756
C213 C213 1.45(3) 2_756
C213 C214 1.509(18) .
C213 C214 1.95(2) 2_756
C213 C211 2.01(2) 2_756
C214 O212 0.650(18) 2_756
C214 C211 1.27(3) 2_756
C214 O215 1.626(19) .
C214 C213 1.95(2) 2_756
O215 C211 1.21(2) 2_756
O215 C216 1.303(19) .
C216 C211 1.40(3) 2_756
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_4
O2 U1 U2 O5 -57.38(10) . .
O1 U1 U2 O5 142.68(10) . .
O3 U1 U2 O5 40.72(15) . .
O4 U1 U2 O5 -144.69(12) . .
C114 U1 U2 O5 24.35(16) . .
N1 U1 U2 O5 -131.51(11) . .
O2 U1 U2 O6 89.51(11) . .
O1 U1 U2 O6 -70.43(12) . .
O3 U1 U2 O6 -172.39(16) . .
O4 U1 U2 O6 2.19(14) . .
C114 U1 U2 O6 171.24(17) . .
N1 U1 U2 O6 15.38(13) . .
O2 U1 U2 O4 87.31(12) . .
O1 U1 U2 O4 -72.62(12) . .
O3 U1 U2 O4 -174.59(16) . .
C114 U1 U2 O4 169.05(17) . .
N1 U1 U2 O4 13.18(13) . .
O2 U1 U2 C116 -159.73(11) . .
O1 U1 U2 C116 40.33(11) . .
O3 U1 U2 C116 -61.63(16) . .
O4 U1 U2 C116 112.96(13) . .
C114 U1 U2 C116 -77.99(17) . .
N1 U1 U2 C116 126.14(12) . .
O2 U1 U2 N2 16.26(8) . .
O1 U1 U2 N2 -143.68(9) . .
O3 U1 U2 N2 114.36(14) . .
O4 U1 U2 N2 -71.05(12) . .
C114 U1 U2 N2 98.00(15) . .
N1 U1 U2 N2 -57.87(10) . .
O2 U1 U2 C114 -81.74(15) . .
O1 U1 U2 C114 118.33(16) . .
O3 U1 U2 C114 16.37(19) . .
O4 U1 U2 C114 -169.05(17) . .
N1 U1 U2 C114 -155.87(16) . .
O2 U1 O1 C3 3.6(4) . .
O3 U1 O1 C3 -69.9(3) . .
O4 U1 O1 C3 105.9(3) . .
C114 U1 O1 C3 -177.9(3) . .
N1 U1 O1 C3 11.9(3) . .
U2 U1 O1 C3 139.4(3) . .
O1 U1 O2 C10 10.2(5) . .
O3 U1 O2 C10 82.6(4) . .
O4 U1 O2 C10 -91.5(4) . .
C114 U1 O2 C10 -168.5(4) . .
N1 U1 O2 C10 1.7(4) . .
U2 U1 O2 C10 -126.9(4) . .
O2 U1 O3 C17 -21.1(2) . .
O1 U1 O3 C17 131.0(2) . .
C114 U1 O3 C17 -110.1(3) . .
N1 U1 O3 C17 52.3(2) . .
U2 U1 O3 C17 -121.6(2) . .
O5 U2 O4 C57 -92.6(3) . .
O6 U2 O4 C57 24.9(2) . .
C116 U2 O4 C57 139.3(2) . .
N2 U2 O4 C57 -51.7(2) . .
C114 U2 O4 C57 -149.4(2) . .
U1 U2 O4 C57 -156.7(3) . .
O5 U2 O4 U1 64.01(18) . .
O6 U2 O4 U1 -178.46(10) . .
C116 U2 O4 U1 -64.01(13) . .
N2 U2 O4 U1 104.92(10) . .
C114 U2 O4 U1 7.26(11) . .
O2 U1 O4 C57 56.4(3) . .
O1 U1 O4 C57 -95.0(3) . .
C114 U1 O4 C57 145.1(3) . .
N1 U1 O4 C57 -17.1(3) . .
U2 U1 O4 C57 152.7(3) . .
O2 U1 O4 U2 -96.24(10) . .
O1 U1 O4 U2 112.32(10) . .
C114 U1 O4 U2 -7.52(12) . .
N1 U1 O4 U2 -169.75(10) . .
O6 U2 O5 C64 -60.0(4) . .
O4 U2 O5 C64 57.7(4) . .
C116 U2 O5 C64 -177.6(4) . .
N2 U2 O5 C64 16.5(3) . .
C114 U2 O5 C64 113.1(4) . .
U1 U2 O5 C64 97.5(3) . .
O5 U2 O6 C71 14.7(3) . .
O4 U2 O6 C71 -135.7(2) . .
C116 U2 O6 C71 127.2(3) . .
N2 U2 O6 C71 -59.6(2) . .
U1 U2 O6 C71 -137.0(2) . .
O2 U1 N1 C15 88.1(2) . .
O1 U1 N1 C15 -87.7(2) . .
O3 U1 N1 C15 -2.5(2) . .
O4 U1 N1 C15 -178.8(2) . .
C114 U1 N1 C15 118.6(3) . .
U2 U1 N1 C15 173.58(17) . .
O2 U1 N1 C8 -37.86(19) . .
O1 U1 N1 C8 146.4(2) . .
O3 U1 N1 C8 -128.5(2) . .
O4 U1 N1 C8 55.2(2) . .
C114 U1 N1 C8 -7.4(4) . .
U2 U1 N1 C8 47.6(2) . .
O2 U1 N1 C1 -151.0(2) . .
O1 U1 N1 C1 33.21(18) . .
O3 U1 N1 C1 118.4(2) . .
O4 U1 N1 C1 -57.95(19) . .
C114 U1 N1 C1 -120.6(3) . .
U2 U1 N1 C1 -65.5(2) . .
O5 U2 N2 C69 -90.2(2) . .
O6 U2 N2 C69 10.6(2) . .
O4 U2 N2 C69 111.6(2) . .
C116 U2 N2 C69 164.1(4) . .
C114 U2 N2 C69 -172.0(2) . .
U1 U2 N2 C69 147.8(2) . .
O5 U2 N2 C62 33.22(19) . .
O6 U2 N2 C62 134.0(2) . .
O4 U2 N2 C62 -124.9(2) . .
C116 U2 N2 C62 -72.4(5) . .
C114 U2 N2 C62 -48.5(2) . .
U1 U2 N2 C62 -88.79(18) . .
O5 U2 N2 C55 147.8(2) . .
O6 U2 N2 C55 -111.4(2) . .
O4 U2 N2 C55 -10.38(19) . .
C116 U2 N2 C55 42.2(5) . .
C114 U2 N2 C55 66.0(2) . .
U1 U2 N2 C55 25.77(19) . .
C15 N1 C1 C2 52.6(4) . .
C8 N1 C1 C2 173.5(3) . .
U1 N1 C1 C2 -68.5(3) . .
N1 C1 C2 C7 -129.6(3) . .
N1 C1 C2 C3 55.9(4) . .
U1 O1 C3 C2 -30.8(5) . .
U1 O1 C3 C4 150.0(3) . .
C7 C2 C3 O1 -175.6(3) . .
C1 C2 C3 O1 -1.2(5) . .
C7 C2 C3 C4 3.6(5) . .
C1 C2 C3 C4 178.1(3) . .
O1 C3 C4 C5 173.7(3) . .
C2 C3 C4 C5 -5.6(5) . .
O1 C3 C4 C22 -10.4(5) . .
C2 C3 C4 C22 170.4(3) . .
C3 C4 C5 C6 3.5(5) . .
C22 C4 C5 C6 -172.5(3) . .
C4 C5 C6 C7 0.8(6) . .
C4 C5 C6 C32 178.9(4) . .
C5 C6 C7 C2 -2.9(5) . .
C32 C6 C7 C2 178.9(3) . .
C3 C2 C7 C6 0.8(5) . .
C1 C2 C7 C6 -173.8(3) . .
C15 N1 C8 C9 -58.1(4) . .
C1 N1 C8 C9 -177.7(3) . .
U1 N1 C8 C9 67.0(3) . .
N1 C8 C9 C14 139.3(3) . .
N1 C8 C9 C10 -47.7(4) . .
U1 O2 C10 C9 17.0(6) . .
U1 O2 C10 C11 -164.0(3) . .
C14 C9 C10 O2 174.7(3) . .
C8 C9 C10 O2 1.8(4) . .
C14 C9 C10 C11 -4.4(5) . .
C8 C9 C10 C11 -177.3(3) . .
O2 C10 C11 C12 -173.2(3) . .
C9 C10 C11 C12 5.8(5) . .
O2 C10 C11 C33 5.2(5) . .
C9 C10 C11 C33 -175.7(3) . .
C10 C11 C12 C13 -3.1(5) . .
C33 C11 C12 C13 178.3(3) . .
C11 C12 C13 C14 -1.3(6) . .
C11 C12 C13 C43 177.9(4) . .
C10 C9 C14 C13 -0.2(5) . .
C8 C9 C14 C13 172.9(3) . .
C12 C13 C14 C9 3.0(5) . .
C43 C13 C14 C9 -176.2(4) . .
C8 N1 C15 C16 80.2(4) . .
C1 N1 C15 C16 -164.1(3) . .
U1 N1 C15 C16 -45.1(4) . .
N1 C15 C16 C21 -119.6(4) . .
N1 C15 C16 C17 68.6(4) . .
U1 O3 C17 C16 -51.5(4) . .
U1 O3 C17 C18 128.9(3) . .
C21 C16 C17 O3 172.2(3) . .
C15 C16 C17 O3 -16.0(4) . .
C21 C16 C17 C18 -8.2(5) . .
C15 C16 C17 C18 163.6(3) . .
O3 C17 C18 C19 -172.3(3) . .
C16 C17 C18 C19 8.1(5) . .
O3 C17 C18 C44 11.3(5) . .
C16 C17 C18 C44 -168.3(3) . .
C17 C18 C19 C20 -2.2(5) . .
C44 C18 C19 C20 174.2(3) . .
C18 C19 C20 C21 -3.6(5) . .
C18 C19 C20 C54 176.7(4) . .
C17 C16 C21 C20 2.1(5) . .
C15 C16 C21 C20 -169.8(3) . .
C19 C20 C21 C16 3.7(5) . .
C54 C20 C21 C16 -176.7(4) . .
C5 C4 C22 C30 -2.8(5) . .
C3 C4 C22 C30 -178.5(3) . .
C5 C4 C22 C27 -123.6(4) . .
C3 C4 C22 C27 60.6(4) . .
C5 C4 C22 C26 115.6(4) . .
C3 C4 C22 C26 -60.2(4) . .
C31 C23 C26 C22 -59.6(4) . .
C28 C23 C26 C22 60.6(4) . .
C4 C22 C26 C23 -179.7(3) . .
C30 C22 C26 C23 -58.1(4) . .
C27 C22 C26 C23 57.3(4) . .
C29 C24 C27 C22 -61.2(4) . .
C31 C24 C27 C22 59.9(4) . .
C4 C22 C27 C24 -177.6(3) . .
C30 C22 C27 C24 58.4(4) . .
C26 C22 C27 C24 -57.1(4) . .
C30 C25 C28 C23 58.7(4) . .
C29 C25 C28 C23 -60.6(4) . .
C31 C23 C28 C25 59.9(4) . .
C26 C23 C28 C25 -60.1(4) . .
C31 C24 C29 C25 -60.5(4) . .
C27 C24 C29 C25 60.3(5) . .
C28 C25 C29 C24 60.8(4) . .
C30 C25 C29 C24 -58.9(5) . .
C28 C25 C30 C22 -59.1(4) . .
C29 C25 C30 C22 60.2(4) . .
C4 C22 C30 C25 176.7(3) . .
C27 C22 C30 C25 -59.2(4) . .
C26 C22 C30 C25 57.6(4) . .
C28 C23 C31 C24 -58.8(4) . .
C26 C23 C31 C24 61.4(5) . .
C29 C24 C31 C23 59.7(4) . .
C27 C24 C31 C23 -61.7(4) . .
C12 C11 C33 C37 70.3(4) . .
C10 C11 C33 C37 -108.1(4) . .
C12 C11 C33 C41 -49.5(4) . .
C10 C11 C33 C41 132.1(4) . .
C12 C11 C33 C38 -169.6(3) . .
C10 C11 C33 C38 12.0(5) . .
C41 C33 C37 C34 -56.6(5) . .
C11 C33 C37 C34 -176.1(4) . .
C38 C33 C37 C34 59.3(5) . .
C39 C34 C37 C33 58.5(5) . .
C42 C34 C37 C33 -60.9(5) . .
C37 C33 C38 C36 -59.8(4) . .
C41 C33 C38 C36 57.6(4) . .
C11 C33 C38 C36 178.7(3) . .
C40 C36 C38 C33 -58.8(5) . .
C42 C36 C38 C33 61.5(5) . .
C40 C35 C39 C34 -58.6(5) . .
C41 C35 C39 C34 61.1(5) . .
C42 C34 C39 C35 57.7(5) . .
C37 C34 C39 C35 -61.1(5) . .
C39 C35 C40 C36 59.1(5) . .
C41 C35 C40 C36 -59.9(5) . .
C42 C36 C40 C35 -60.0(5) . .
C38 C36 C40 C35 59.1(5) . .
C37 C33 C41 C35 56.8(5) . .
C11 C33 C41 C35 176.6(4) . .
C38 C33 C41 C35 -59.0(5) . .
C40 C35 C41 C33 61.3(5) . .
C39 C35 C41 C33 -58.6(5) . .
C40 C36 C42 C34 59.1(5) . .
C38 C36 C42 C34 -61.2(5) . .
C39 C34 C42 C36 -57.7(5) . .
C37 C34 C42 C36 61.1(5) . .
C19 C18 C44 C49 -119.0(3) . .
C17 C18 C44 C49 57.2(4) . .
C19 C18 C44 C48 119.3(4) . .
C17 C18 C44 C48 -64.5(4) . .
C19 C18 C44 C52 -0.2(4) . .
C17 C18 C44 C52 176.0(3) . .
C50 C45 C48 C44 61.4(4) . .
C53 C45 C48 C44 -59.2(4) . .
C49 C44 C48 C45 56.7(4) . .
C18 C44 C48 C45 178.6(3) . .
C52 C44 C48 C45 -59.3(4) . .
C51 C47 C49 C44 -60.8(4) . .
C53 C47 C49 C44 59.2(4) . .
C18 C44 C49 C47 179.3(3) . .
C48 C44 C49 C47 -56.8(4) . .
C52 C44 C49 C47 58.4(4) . .
C53 C45 C50 C46 60.6(4) . .
C48 C45 C50 C46 -59.9(4) . .
C51 C46 C50 C45 -61.1(4) . .
C52 C46 C50 C45 59.7(4) . .
C53 C47 C51 C46 -60.4(4) . .
C49 C47 C51 C46 59.6(4) . .
C50 C46 C51 C47 61.4(4) . .
C52 C46 C51 C47 -59.1(4) . .
C50 C46 C52 C44 -61.2(4) . .
C51 C46 C52 C44 59.0(4) . .
C49 C44 C52 C46 -57.6(4) . .
C18 C44 C52 C46 -177.4(3) . .
C48 C44 C52 C46 59.4(4) . .
C51 C47 C53 C45 59.5(4) . .
C49 C47 C53 C45 -60.5(4) . .
C50 C45 C53 C47 -59.9(4) . .
C48 C45 C53 C47 60.7(4) . .
C69 N2 C55 C56 -63.2(4) . .
C62 N2 C55 C56 177.6(3) . .
U2 N2 C55 C56 61.3(3) . .
N2 C55 C56 C61 111.8(3) . .
N2 C55 C56 C57 -66.1(4) . .
U2 O4 C57 C56 70.6(3) . .
U1 O4 C57 C56 -79.8(3) . .
U2 O4 C57 C58 -108.1(3) . .
U1 O4 C57 C58 101.6(3) . .
C61 C56 C57 O4 174.7(3) . .
C55 C56 C57 O4 -7.5(4) . .
C61 C56 C57 C58 -6.7(5) . .
C55 C56 C57 C58 171.2(3) . .
O4 C57 C58 C59 -175.3(3) . .
C56 C57 C58 C59 6.1(5) . .
O4 C57 C58 C76 10.5(5) . .
C56 C57 C58 C76 -168.1(3) . .
C57 C58 C59 C60 -1.3(5) . .
C76 C58 C59 C60 173.7(3) . .
C58 C59 C60 C61 -3.1(6) . .
C58 C59 C60 C86 -179.3(4) . .
C59 C60 C61 C56 2.7(5) . .
C86 C60 C61 C56 178.9(3) . .
C57 C56 C61 C60 2.0(5) . .
C55 C56 C61 C60 -176.0(3) . .
C69 N2 C62 C63 52.8(4) . .
C55 N2 C62 C63 170.0(3) . .
U2 N2 C62 C63 -71.5(3) . .
N2 C62 C63 C68 -119.8(4) . .
N2 C62 C63 C64 60.1(4) . .
U2 O5 C64 C63 -35.2(5) . .
U2 O5 C64 C65 143.4(3) . .
C68 C63 C64 O5 176.6(3) . .
C62 C63 C64 O5 -3.3(5) . .
C68 C63 C64 C65 -2.0(5) . .
C62 C63 C64 C65 178.1(3) . .
O5 C64 C65 C66 -174.9(3) . .
C63 C64 C65 C66 3.7(5) . .
O5 C64 C65 C87 8.0(5) . .
C63 C64 C65 C87 -173.5(3) . .
C64 C65 C66 C67 -2.2(5) . .
C87 C65 C66 C67 175.0(3) . .
C65 C66 C67 C68 -1.0(5) . .
C65 C66 C67 C97 177.2(3) . .
C66 C67 C68 C63 2.8(5) . .
C97 C67 C68 C63 -175.4(3) . .
C64 C63 C68 C67 -1.3(5) . .
C62 C63 C68 C67 178.6(3) . .
C62 N2 C69 C70 -83.4(4) . .
C55 N2 C69 C70 161.5(3) . .
U2 N2 C69 C70 38.1(3) . .
N2 C69 C70 C75 119.8(3) . .
N2 C69 C70 C71 -66.6(4) . .
U2 O6 C71 C70 58.0(4) . .
U2 O6 C71 C72 -121.7(3) . .
C75 C70 C71 O6 -171.2(3) . .
C69 C70 C71 O6 15.3(5) . .
C75 C70 C71 C72 8.4(5) . .
C69 C70 C71 C72 -165.1(3) . .
O6 C71 C72 C73 170.4(3) . .
C70 C71 C72 C73 -9.3(5) . .
O6 C71 C72 C98 -14.7(5) . .
C70 C71 C72 C98 165.7(3) . .
C71 C72 C73 C74 3.0(5) . .
C98 C72 C73 C74 -172.1(3) . .
C72 C73 C74 C75 4.1(5) . .
C72 C73 C74 C108 -177.2(3) . .
C73 C74 C75 C70 -5.2(5) . .
C108 C74 C75 C70 176.1(3) . .
C71 C70 C75 C74 -0.9(5) . .
C69 C70 C75 C74 172.8(3) . .
C57 C58 C76 C81 -11.2(5) . .
C59 C58 C76 C81 174.6(3) . .
C57 C58 C76 C80 108.1(4) . .
C59 C58 C76 C80 -66.1(4) . .
C57 C58 C76 C84 -133.8(4) . .
C59 C58 C76 C84 52.0(4) . .
C85 C77 C80 C76 59.3(4) . .
C82 C77 C80 C76 -60.5(4) . .
C81 C76 C80 C77 -58.0(4) . .
C58 C76 C80 C77 177.2(3) . .
C84 C76 C80 C77 57.3(4) . .
C85 C79 C81 C76 -61.3(4) . .
C83 C79 C81 C76 58.9(4) . .
C80 C76 C81 C79 59.2(4) . .
C58 C76 C81 C79 179.1(3) . .
C84 C76 C81 C79 -56.5(4) . .
C85 C77 C82 C78 -59.5(5) . .
C80 C77 C82 C78 61.0(5) . .
C83 C78 C82 C77 59.6(5) . .
C84 C78 C82 C77 -61.0(5) . .
C84 C78 C83 C79 60.3(4) . .
C82 C78 C83 C79 -60.3(4) . .
C85 C79 C83 C78 61.3(5) . .
C81 C79 C83 C78 -59.4(4) . .
C83 C78 C84 C76 -61.5(4) . .
C82 C78 C84 C76 59.4(5) . .
C81 C76 C84 C78 58.1(4) . .
C80 C76 C84 C78 -56.7(4) . .
C58 C76 C84 C78 -174.7(3) . .
C82 C77 C85 C79 61.1(4) . .
C80 C77 C85 C79 -58.4(4) . .
C81 C79 C85 C77 59.3(5) . .
C83 C79 C85 C77 -62.0(5) . .
C66 C65 C87 C92 121.8(4) . .
C64 C65 C87 C92 -61.2(4) . .
C66 C65 C87 C95 1.5(5) . .
C64 C65 C87 C95 178.5(3) . .
C66 C65 C87 C91 -117.3(3) . .
C64 C65 C87 C91 59.7(4) . .
C96 C88 C91 C87 60.5(4) . .
C93 C88 C91 C87 -59.7(4) . .
C65 C87 C91 C88 178.8(3) . .
C92 C87 C91 C88 -57.7(4) . .
C95 C87 C91 C88 57.5(4) . .
C96 C90 C92 C87 -58.7(4) . .
C94 C90 C92 C87 62.1(4) . .
C65 C87 C92 C90 177.3(3) . .
C95 C87 C92 C90 -59.6(4) . .
C91 C87 C92 C90 55.9(4) . .
C94 C89 C93 C88 60.7(5) . .
C95 C89 C93 C88 -59.9(5) . .
C91 C88 C93 C89 59.8(5) . .
C96 C88 C93 C89 -59.7(5) . .
C93 C89 C94 C90 -60.4(5) . .
C95 C89 C94 C90 60.3(5) . .
C96 C90 C94 C89 60.0(5) . .
C92 C90 C94 C89 -61.0(5) . .
C93 C89 C95 C87 60.1(4) . .
C94 C89 C95 C87 -60.5(5) . .
C65 C87 C95 C89 -177.5(3) . .
C92 C87 C95 C89 58.7(4) . .
C91 C87 C95 C89 -57.6(4) . .
C92 C90 C96 C88 60.8(4) . .
C94 C90 C96 C88 -59.3(5) . .
C91 C88 C96 C90 -61.2(4) . .
C93 C88 C96 C90 58.9(4) . .
C73 C72 C98 C103 123.0(3) . .
C71 C72 C98 C103 -51.7(4) . .
C73 C72 C98 C102 -115.4(4) . .
C71 C72 C98 C102 69.9(5) . .
C73 C72 C98 C106 5.7(5) . .
C71 C72 C98 C106 -169.0(4) . .
C72 C98 C102 C99 -178.4(4) . .
C103 C98 C102 C99 -56.5(5) . .
C106 C98 C102 C99 58.5(5) . .
C107 C99 C102 C98 58.5(5) . .
C104 C99 C102 C98 -60.3(6) . .
C107 C101 C103 C98 -58.0(5) . .
C105 C101 C103 C98 62.1(5) . .
C72 C98 C103 C101 179.9(3) . .
C102 C98 C103 C101 56.2(4) . .
C106 C98 C103 C101 -59.7(4) . .
C105 C100 C104 C99 59.9(6) . .
C106 C100 C104 C99 -61.3(6) . .
C107 C99 C104 C100 -58.2(6) . .
C102 C99 C104 C100 60.8(6) . .
C107 C101 C105 C100 60.3(5) . .
C103 C101 C105 C100 -59.8(6) . .
C104 C100 C105 C101 -60.9(6) . .
C106 C100 C105 C101 59.2(6) . .
C105 C100 C106 C98 -59.5(6) . .
C104 C100 C106 C98 61.4(6) . .
C72 C98 C106 C100 177.2(4) . .
C103 C98 C106 C100 57.9(6) . .
C102 C98 C106 C100 -58.9(6) . .
C105 C101 C107 C99 -60.3(5) . .
C103 C101 C107 C99 59.5(5) . .
C102 C99 C107 C101 -59.7(5) . .
C104 C99 C107 C101 59.0(5) . .
C109 C110 C111 C112 173.3(4) . .
C110 C111 C112 C113 176.1(3) . .
C111 C112 C113 C114 8.2(5) . .
C111 C112 C113 C115 -168.7(3) . .
C115 C113 C114 U1 -55.8(4) . .
C112 C113 C114 U1 127.5(3) . .
C115 C113 C114 U2 47.6(4) . .
C112 C113 C114 U2 -129.1(3) . .
O2 U1 C114 C113 -155.8(3) . .
O1 U1 C114 C113 24.9(3) . .
O3 U1 C114 C113 -68.1(3) . .
O4 U1 C114 C113 109.8(3) . .
N1 U1 C114 C113 175.1(3) . .
U2 U1 C114 C113 103.4(3) . .
O2 U1 C114 U2 100.81(12) . .
O1 U1 C114 U2 -78.46(14) . .
O3 U1 C114 U2 -171.50(10) . .
O4 U1 C114 U2 6.47(10) . .
N1 U1 C114 U2 71.8(3) . .
O5 U2 C114 C113 76.7(2) . .
O4 U2 C114 C113 -131.0(2) . .
C116 U2 C114 C113 -33.7(2) . .
N2 U2 C114 C113 152.2(2) . .
U1 U2 C114 C113 -124.2(3) . .
O5 U2 C114 U1 -159.11(14) . .
O4 U2 C114 U1 -6.81(11) . .
C116 U2 C114 U1 90.52(15) . .
N2 U2 C114 U1 -83.59(12) . .
C114 C113 C115 C116 -36.0(6) . .
C112 C113 C115 C116 141.0(4) . .
C113 C115 C116 C117 -173.4(4) . .
C113 C115 C116 U2 -4.1(5) . .
O5 U2 C116 C115 -56.8(3) . .
O6 U2 C116 C115 -163.4(3) . .
O4 U2 C116 C115 96.1(3) . .
N2 U2 C116 C115 45.0(6) . .
C114 U2 C116 C115 20.0(3) . .
U1 U2 C116 C115 61.9(3) . .
O5 U2 C116 C117 109.9(4) . .
O6 U2 C116 C117 3.3(4) . .
O4 U2 C116 C117 -97.1(4) . .
N2 U2 C116 C117 -148.2(4) . .
C114 U2 C116 C117 -173.3(4) . .
U1 U2 C116 C117 -131.4(4) . .
C115 C116 C117 C118 75.8(5) . .
U2 C116 C117 C118 -89.8(5) . .
C116 C117 C118 C119 179.7(5) . .
C117 C118 C119 C120 -179.4(5) . .
C201 O202 C203 C204 -160.0(12) . .
O202 C203 C204 O205 54.5(19) . .
C203 C204 O205 C206 156.9(15) . .
O215 C211 O212 C214 -44(4) 2_756 2_756
C216 C211 O212 C214 -79(5) 2_756 2_756
C213 C211 O212 C214 -150(5) 2_756 2_756
O215 C211 O212 C213 106(2) 2_756 2_756
C214 C211 O212 C213 150(5) 2_756 2_756
C216 C211 O212 C213 71(4) 2_756 2_756
O215 C211 O212 C213 -169(3) 2_756 .
C214 C211 O212 C213 -125(5) 2_756 .
C216 C211 O212 C213 156(3) 2_756 .
C213 C211 O212 C213 85(3) 2_756 .
C214 O212 C213 O212 171(6) 2_756 2_756
C213 O212 C213 O212 0.003(2) 2_756 2_756
C211 O212 C213 O212 -97(3) . 2_756
C214 O212 C213 C213 171(6) 2_756 2_756
C211 O212 C213 C213 -97(3) . 2_756
C214 O212 C213 C214 174(4) 2_756 .
C213 O212 C213 C214 2.9(19) 2_756 .
C211 O212 C213 C214 -94(3) . .
C213 O212 C213 C214 -171(6) 2_756 2_756
C211 O212 C213 C214 92(6) . 2_756
C214 O212 C213 C211 128(5) 2_756 2_756
C213 O212 C213 C211 -43(2) 2_756 2_756
C211 O212 C213 C211 -140(2) . 2_756
O212 C213 C214 O212 -12(8) . 2_756
C213 C213 C214 O212 -10(6) 2_756 2_756
C214 C213 C214 O212 -10(6) 2_756 2_756
C211 C213 C214 O212 118(7) 2_756 2_756
O212 C213 C214 C211 -118(7) 2_756 2_756
O212 C213 C214 C211 -130.1(17) . 2_756
C213 C213 C214 C211 -128(2) 2_756 2_756
C214 C213 C214 C211 -128(2) 2_756 2_756
O212 C213 C214 O215 -162(8) 2_756 .
O212 C213 C214 O215 -174.5(13) . .
C213 C213 C214 O215 -172.7(19) 2_756 .
C214 C213 C214 O215 -172.7(19) 2_756 .
C211 C213 C214 O215 -44.3(13) 2_756 .
O212 C213 C214 C213 10(6) 2_756 2_756
O212 C213 C214 C213 -1.8(11) . 2_756
C214 C213 C214 C213 0.001(2) 2_756 2_756
C211 C213 C214 C213 128(2) 2_756 2_756
O212 C214 O215 C211 64(4) 2_756 2_756
C213 C214 O215 C211 71.2(19) . 2_756
C213 C214 O215 C211 56(5) 2_756 2_756
O212 C214 O215 C216 64(5) 2_756 .
C211 C214 O215 C216 0(2) 2_756 .
C213 C214 O215 C216 71(2) . .
C213 C214 O215 C216 56(5) 2_756 .
C214 O215 C216 C211 0.0(16) . 2_756
