# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hsl1302
_database_code_depnum_ccdc_archive 'CCDC 1477612'
_audit_update_record             
;
2016-05-02 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C81 H105 O3 U, 1.44(C6 H14), 0.56(C6 H6)'
_chemical_formula_sum            'C93 H128.56 O3 U'
_chemical_formula_weight         1532.56

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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  -P2ybc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.6756(14)
_cell_length_b                   37.752(3)
_cell_length_c                   12.3496(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.136(5)
_cell_angle_gamma                90.00
_cell_volume                     7762.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9341
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      24.14

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3210
_exptl_absorpt_coefficient_mu    2.141
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2008'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 83.33
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            77570
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.08
_diffrn_reflns_theta_max         26.26
_reflns_number_total             14670
_reflns_number_gt                10493
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 The compound crystallized with a total of 1.44 n-hexanes and 0.56 benzenes
 per formula unit. All of the solvent molecules were disordered. The n-hexane
 molecules were distributed over three crystallographic sites, one of which 
 roughly shared its site with the benzene molecule.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0482P)²+8.9556P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14670
_refine_ls_number_parameters     991
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1085
_refine_ls_wR_factor_gt          0.0983
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.74186(10) 0.89714(3) 0.1500(4) 0.0215(3) Uani 0.531(10) 1 d P A 1
U1A U 0.74862(9) 0.90044(5) 0.1911(4) 0.0214(5) Uani 0.469(10) 1 d P A 2
O1 O 0.70636(15) 0.84813(6) 0.22702(19) 0.0183(6) Uani 1 1 d . . .
O2 O 0.66463(15) 0.94283(6) 0.1701(2) 0.0192(6) Uani 1 1 d . . .
O3 O 0.86450(15) 0.91233(7) 0.1301(2) 0.0197(6) Uani 1 1 d . . .
C1 C 0.6615(2) 0.81828(9) 0.2366(3) 0.0165(8) Uani 1 1 d . A .
C2 C 0.6686(2) 0.79053(10) 0.1612(3) 0.0194(9) Uani 1 1 d . . .
C3 C 0.6189(2) 0.76106(10) 0.1707(3) 0.0257(10) Uani 1 1 d . A .
H3A H 0.6229 0.7422 0.1203 0.031 Uiso 1 1 calc R . .
C4 C 0.5636(2) 0.75817(10) 0.2509(3) 0.0263(10) Uani 1 1 d . . .
C5 C 0.5602(2) 0.78538(10) 0.3244(3) 0.0240(9) Uani 1 1 d . A .
H5A H 0.5231 0.7835 0.3798 0.029 Uiso 1 1 calc R . .
C6 C 0.6083(2) 0.81560(9) 0.3219(3) 0.0185(9) Uani 1 1 d . . .
C7 C 0.7307(2) 0.79119(9) 0.0741(3) 0.0194(9) Uani 1 1 d . A .
C8 C 0.7753(3) 0.82263(10) -0.0948(3) 0.0264(10) Uani 1 1 d . A .
H8A H 0.7626 0.8427 -0.1456 0.032 Uiso 1 1 calc R . .
C9 C 0.8791(2) 0.79721(10) 0.0377(3) 0.0241(9) Uani 1 1 d . A .
H9A H 0.9339 0.8008 0.0732 0.029 Uiso 1 1 calc R . .
C10 C 0.7929(3) 0.75742(10) -0.0796(3) 0.0267(10) Uani 1 1 d . A .
H10A H 0.7908 0.7345 -0.1204 0.032 Uiso 1 1 calc R . .
C11 C 0.7121(2) 0.82087(10) -0.0095(3) 0.0230(9) Uani 1 1 d . . .
H11A H 0.6587 0.8166 -0.0460 0.028 Uiso 1 1 calc R A .
H11B H 0.7102 0.8439 0.0286 0.028 Uiso 1 1 calc R . .
C12 C 0.7309(2) 0.75650(10) 0.0075(3) 0.0237(9) Uani 1 1 d . . .
H12A H 0.7429 0.7363 0.0570 0.028 Uiso 1 1 calc R A .
H12B H 0.6768 0.7527 -0.0276 0.028 Uiso 1 1 calc R . .
C13 C 0.8585(2) 0.82822(10) -0.0391(3) 0.0264(10) Uani 1 1 d . . .
H13A H 0.8592 0.8507 0.0025 0.032 Uiso 1 1 calc R A .
H13B H 0.8991 0.8299 -0.0943 0.032 Uiso 1 1 calc R . .
C14 C 0.8773(3) 0.76238(10) -0.0260(3) 0.0292(10) Uani 1 1 d . . .
H14A H 0.8905 0.7423 0.0235 0.035 Uiso 1 1 calc R A .
H14B H 0.9175 0.7631 -0.0821 0.035 Uiso 1 1 calc R . .
C15 C 0.8168(2) 0.79554(10) 0.1249(3) 0.0216(9) Uani 1 1 d . . .
H15A H 0.8199 0.8175 0.1686 0.026 Uiso 1 1 calc R A .
H15B H 0.8295 0.7753 0.1740 0.026 Uiso 1 1 calc R . .
C16 C 0.7740(3) 0.78785(11) -0.1582(3) 0.0286(10) Uani 1 1 d . . .
H16A H 0.7204 0.7843 -0.1952 0.034 Uiso 1 1 calc R A .
H16B H 0.8144 0.7886 -0.2140 0.034 Uiso 1 1 calc R . .
C17 C 0.6077(2) 0.84246(9) 0.4151(3) 0.0169(8) Uani 1 1 d . A .
C18 C 0.5502(2) 0.85895(10) 0.5953(3) 0.0201(9) Uani 1 1 d . A .
H18A H 0.5102 0.8518 0.6486 0.024 Uiso 1 1 calc R . .
C19 C 0.5922(2) 0.90663(10) 0.4717(3) 0.0205(9) Uani 1 1 d . A .
H19A H 0.5805 0.9311 0.4443 0.025 Uiso 1 1 calc R . .
C20 C 0.6952(2) 0.86844(10) 0.5691(3) 0.0194(9) Uani 1 1 d . A .
H20A H 0.7504 0.8681 0.6051 0.023 Uiso 1 1 calc R . .
C21 C 0.5468(2) 0.83272(10) 0.4999(3) 0.0198(9) Uani 1 1 d . . .
H21A H 0.4919 0.8327 0.4649 0.024 Uiso 1 1 calc R A .
H21B H 0.5584 0.8086 0.5276 0.024 Uiso 1 1 calc R . .
C22 C 0.6917(2) 0.84264(9) 0.4748(3) 0.0177(8) Uani 1 1 d . . .
H22A H 0.7045 0.8185 0.5020 0.021 Uiso 1 1 calc R A .
H22B H 0.7325 0.8493 0.4232 0.021 Uiso 1 1 calc R . .
C23 C 0.5308(2) 0.89630(10) 0.5545(3) 0.0215(9) Uani 1 1 d . . .
H23A H 0.5335 0.9132 0.6159 0.026 Uiso 1 1 calc R A .
H23B H 0.4758 0.8970 0.5199 0.026 Uiso 1 1 calc R . .
C24 C 0.6769(2) 0.90541(9) 0.5260(3) 0.0203(9) Uani 1 1 d . . .
H24A H 0.7165 0.9121 0.4728 0.024 Uiso 1 1 calc R A .
H24B H 0.6811 0.9227 0.5864 0.024 Uiso 1 1 calc R . .
C25 C 0.5861(2) 0.88040(9) 0.3768(3) 0.0190(9) Uani 1 1 d . . .
H25A H 0.6230 0.8878 0.3209 0.023 Uiso 1 1 calc R A .
H25B H 0.5307 0.8806 0.3435 0.023 Uiso 1 1 calc R . .
C26 C 0.6348(2) 0.85825(10) 0.6508(3) 0.0216(9) Uani 1 1 d . . .
H26A H 0.6378 0.8751 0.7123 0.026 Uiso 1 1 calc R A .
H26B H 0.6469 0.8342 0.6794 0.026 Uiso 1 1 calc R . .
C27 C 0.5125(3) 0.72517(12) 0.2605(4) 0.0421(12) Uani 1 1 d . A .
H27A H 0.4912 0.7180 0.1882 0.063 Uiso 1 1 calc R . .
H27B H 0.4679 0.7302 0.3066 0.063 Uiso 1 1 calc R . .
H27C H 0.5454 0.7060 0.2927 0.063 Uiso 1 1 calc R . .
C28 C 0.6020(2) 0.96169(9) 0.2062(3) 0.0180(9) Uani 1 1 d . A .
C29 C 0.5225(2) 0.95345(9) 0.1692(3) 0.0162(8) Uani 1 1 d . . .
C30 C 0.4603(2) 0.96924(9) 0.2228(3) 0.0179(8) Uani 1 1 d . A .
H30A H 0.4064 0.9632 0.2013 0.022 Uiso 1 1 calc R . .
C31 C 0.4742(2) 0.99353(9) 0.3065(3) 0.0169(8) Uani 1 1 d . . .
C32 C 0.5525(2) 1.00387(9) 0.3319(3) 0.0175(8) Uani 1 1 d . A .
H32A H 0.5620 1.0217 0.3855 0.021 Uiso 1 1 calc R . .
C33 C 0.6182(2) 0.98947(9) 0.2826(3) 0.0163(8) Uani 1 1 d . . .
C34 C 0.5030(2) 0.92912(9) 0.0709(3) 0.0162(8) Uani 1 1 d . A .
C35 C 0.5317(2) 0.91762(10) -0.1274(3) 0.0223(9) Uani 1 1 d . A .
H35A H 0.5637 0.9258 -0.1888 0.027 Uiso 1 1 calc R . .
C36 C 0.5066(2) 0.86632(10) -0.0043(3) 0.0234(9) Uani 1 1 d . A .
H36A H 0.5220 0.8413 0.0134 0.028 Uiso 1 1 calc R . .
C37 C 0.3940(2) 0.90649(10) -0.0668(3) 0.0219(9) Uani 1 1 d . A .
H37A H 0.3354 0.9077 -0.0887 0.026 Uiso 1 1 calc R . .
C38 C 0.5485(2) 0.94170(10) -0.0274(3) 0.0232(9) Uani 1 1 d . . .
H38A H 0.6068 0.9418 -0.0079 0.028 Uiso 1 1 calc R A .
H38B H 0.5320 0.9663 -0.0460 0.028 Uiso 1 1 calc R . .
C39 C 0.4121(2) 0.93003(11) 0.0337(3) 0.0246(9) Uani 1 1 d . . .
H39A H 0.3799 0.9217 0.0938 0.030 Uiso 1 1 calc R A .
H39B H 0.3961 0.9547 0.0164 0.030 Uiso 1 1 calc R . .
C40 C 0.5557(2) 0.87997(10) -0.0946(3) 0.0233(9) Uani 1 1 d . . .
H40A H 0.5481 0.8642 -0.1583 0.028 Uiso 1 1 calc R A .
H40B H 0.6133 0.8796 -0.0706 0.028 Uiso 1 1 calc R . .
C41 C 0.4174(2) 0.86830(11) -0.0373(3) 0.0277(10) Uani 1 1 d . . .
H41A H 0.3857 0.8600 0.0233 0.033 Uiso 1 1 calc R A .
H41B H 0.4052 0.8526 -0.1003 0.033 Uiso 1 1 calc R . .
C42 C 0.5231(2) 0.89011(10) 0.0967(3) 0.0223(9) Uani 1 1 d . . .
H42A H 0.4902 0.8818 0.1561 0.027 Uiso 1 1 calc R A .
H42B H 0.5803 0.8881 0.1216 0.027 Uiso 1 1 calc R . .
C43 C 0.4427(2) 0.91929(11) -0.1594(3) 0.0269(10) Uani 1 1 d . . .
H43A H 0.4309 0.9043 -0.2241 0.032 Uiso 1 1 calc R A .
H43B H 0.4275 0.9440 -0.1782 0.032 Uiso 1 1 calc R . .
C44 C 0.7036(2) 1.00336(9) 0.3096(3) 0.0174(8) Uani 1 1 d . A .
C45 C 0.7890(2) 1.05178(10) 0.4018(3) 0.0203(9) Uani 1 1 d . A .
H45A H 0.7867 1.0741 0.4450 0.024 Uiso 1 1 calc R . .
C46 C 0.8319(2) 1.02524(10) 0.2292(3) 0.0190(9) Uani 1 1 d . A .
H46A H 0.8581 1.0301 0.1598 0.023 Uiso 1 1 calc R . .
C47 C 0.8405(2) 0.98989(10) 0.4011(3) 0.0210(9) Uani 1 1 d . A .
H47A H 0.8721 0.9715 0.4433 0.025 Uiso 1 1 calc R . .
C48 C 0.7028(2) 1.03786(9) 0.3773(3) 0.0184(9) Uani 1 1 d . . .
H48A H 0.6707 1.0561 0.3369 0.022 Uiso 1 1 calc R A .
H48B H 0.6771 1.0332 0.4463 0.022 Uiso 1 1 calc R . .
C49 C 0.7545(2) 0.97655(10) 0.3769(3) 0.0188(9) Uani 1 1 d . . .
H49A H 0.7290 0.9720 0.4461 0.023 Uiso 1 1 calc R A .
H49B H 0.7561 0.9539 0.3368 0.023 Uiso 1 1 calc R . .
C50 C 0.8290(2) 1.05943(10) 0.2956(3) 0.0222(9) Uani 1 1 d . . .
H50A H 0.8842 1.0684 0.3115 0.027 Uiso 1 1 calc R A .
H50B H 0.7982 1.0777 0.2538 0.027 Uiso 1 1 calc R . .
C51 C 0.8801(2) 0.99717(10) 0.2940(3) 0.0215(9) Uani 1 1 d . . .
H51A H 0.9358 1.0056 0.3091 0.026 Uiso 1 1 calc R A .
H51B H 0.8821 0.9750 0.2512 0.026 Uiso 1 1 calc R . .
C52 C 0.7459(2) 1.01218(10) 0.2039(3) 0.0173(8) Uani 1 1 d . . .
H52A H 0.7471 0.9908 0.1578 0.021 Uiso 1 1 calc R A .
H52B H 0.7150 1.0307 0.1630 0.021 Uiso 1 1 calc R . .
C53 C 0.8381(2) 1.02406(10) 0.4673(3) 0.0233(9) Uani 1 1 d . . .
H53A H 0.8934 1.0329 0.4835 0.028 Uiso 1 1 calc R A .
H53B H 0.8132 1.0194 0.5369 0.028 Uiso 1 1 calc R . .
C54 C 0.4046(2) 1.00905(10) 0.3639(3) 0.0212(9) Uani 1 1 d . A .
H54A H 0.3633 0.9908 0.3713 0.032 Uiso 1 1 calc R . .
H54B H 0.3818 1.0290 0.3217 0.032 Uiso 1 1 calc R . .
H54C H 0.4235 1.0174 0.4360 0.032 Uiso 1 1 calc R . .
C55 C 0.9416(2) 0.90841(10) 0.1027(3) 0.0183(9) Uani 1 1 d . A .
C56 C 0.9628(2) 0.92119(10) -0.0006(3) 0.0175(8) Uani 1 1 d . . .
C57 C 1.0404(2) 0.91399(11) -0.0319(3) 0.0241(9) Uani 1 1 d . A .
H57A H 1.0552 0.9217 -0.1013 0.029 Uiso 1 1 calc R . .
C58 C 1.0966(2) 0.89600(11) 0.0341(3) 0.0267(10) Uani 1 1 d . . .
C59 C 1.0749(2) 0.88554(11) 0.1349(3) 0.0244(9) Uani 1 1 d . A .
H59A H 1.1136 0.8736 0.1809 0.029 Uiso 1 1 calc R . .
C60 C 0.9984(2) 0.89157(10) 0.1733(3) 0.0192(9) Uani 1 1 d . . .
C61 C 0.9052(2) 0.94337(10) -0.0738(3) 0.0180(8) Uani 1 1 d . A .
C62 C 0.7711(2) 0.94613(11) -0.1829(3) 0.0222(9) Uani 1 1 d . A .
H62A H 0.7216 0.9324 -0.2051 0.027 Uiso 1 1 calc R . .
C63 C 0.8236(2) 1.00035(10) -0.0844(3) 0.0231(9) Uani 1 1 d . A .
H63A H 0.8081 1.0217 -0.0423 0.028 Uiso 1 1 calc R . .
C64 C 0.8890(2) 0.97922(10) -0.2492(3) 0.0223(9) Uani 1 1 d . A .
H64A H 0.9170 0.9866 -0.3150 0.027 Uiso 1 1 calc R . .
C65 C 0.8286(2) 0.92261(10) -0.1131(3) 0.0196(9) Uani 1 1 d . . .
H65A H 0.8442 0.9018 -0.1560 0.024 Uiso 1 1 calc R A .
H65B H 0.8008 0.9139 -0.0495 0.024 Uiso 1 1 calc R . .
C66 C 0.9451(2) 0.95589(10) -0.1777(3) 0.0214(9) Uani 1 1 d . . .
H66A H 0.9945 0.9694 -0.1567 0.026 Uiso 1 1 calc R A .
H66B H 0.9609 0.9349 -0.2198 0.026 Uiso 1 1 calc R . .
C67 C 0.7480(2) 0.97871(10) -0.1173(3) 0.0233(9) Uani 1 1 d . . .
H67A H 0.7213 0.9711 -0.0516 0.028 Uiso 1 1 calc R A .
H67B H 0.7098 0.9936 -0.1614 0.028 Uiso 1 1 calc R . .
C68 C 0.8654(2) 1.01209(10) -0.1859(3) 0.0256(10) Uani 1 1 d . . .
H68A H 0.8288 1.0271 -0.2319 0.031 Uiso 1 1 calc R A .
H68B H 0.9139 1.0261 -0.1647 0.031 Uiso 1 1 calc R . .
C69 C 0.8811(2) 0.97706(10) -0.0136(3) 0.0200(9) Uani 1 1 d . . .
H69A H 0.8547 0.9703 0.0533 0.024 Uiso 1 1 calc R A .
H69B H 0.9299 0.9908 0.0079 0.024 Uiso 1 1 calc R . .
C70 C 0.8129(2) 0.95799(11) -0.2841(3) 0.0232(9) Uani 1 1 d . . .
H70A H 0.7761 0.9729 -0.3301 0.028 Uiso 1 1 calc R A .
H70B H 0.8277 0.9370 -0.3269 0.028 Uiso 1 1 calc R . .
C71 C 0.9877(2) 0.87985(10) 0.2918(3) 0.0179(8) Uani 1 1 d . A .
C72 C 1.0491(3) 0.88701(11) 0.4850(3) 0.0308(10) Uani 1 1 d . A .
H72A H 1.0920 0.8995 0.5299 0.037 Uiso 1 1 calc R . .
C73 C 0.9982(2) 0.82755(11) 0.4236(3) 0.0299(10) Uani 1 1 d . A .
H73A H 1.0075 0.8014 0.4289 0.036 Uiso 1 1 calc R . .
C74 C 0.9026(2) 0.87636(10) 0.4594(3) 0.0245(9) Uani 1 1 d . A .
H74A H 0.8489 0.8821 0.4872 0.029 Uiso 1 1 calc R . .
C75 C 1.0501(3) 0.89966(11) 0.3659(3) 0.0297(10) Uani 1 1 d . . .
H75A H 1.0388 0.9254 0.3625 0.036 Uiso 1 1 calc R A .
H75B H 1.1043 0.8958 0.3391 0.036 Uiso 1 1 calc R . .
C76 C 0.9050(2) 0.88743(11) 0.3387(3) 0.0255(10) Uani 1 1 d . . .
H76A H 0.8930 0.9130 0.3319 0.031 Uiso 1 1 calc R A .
H76B H 0.8628 0.8744 0.2956 0.031 Uiso 1 1 calc R . .
C77 C 1.0642(2) 0.84725(11) 0.4886(3) 0.0302(10) Uani 1 1 d . . .
H77A H 1.1167 0.8420 0.4585 0.036 Uiso 1 1 calc R A .
H77B H 1.0661 0.8390 0.5648 0.036 Uiso 1 1 calc R . .
C78 C 0.9168(2) 0.83667(11) 0.4638(4) 0.0292(10) Uani 1 1 d . . .
H78A H 0.9135 0.8283 0.5393 0.035 Uiso 1 1 calc R A .
H78B H 0.8745 0.8245 0.4184 0.035 Uiso 1 1 calc R . .
C79 C 1.0005(3) 0.83970(10) 0.3039(3) 0.0273(10) Uani 1 1 d . . .
H79A H 1.0530 0.8333 0.2759 0.033 Uiso 1 1 calc R A .
H79B H 0.9582 0.8271 0.2597 0.033 Uiso 1 1 calc R . .
C80 C 0.9683(3) 0.89599(11) 0.5254(3) 0.0307(10) Uani 1 1 d . . .
H80A H 0.9591 0.9218 0.5194 0.037 Uiso 1 1 calc R A .
H80B H 0.9666 0.8893 0.6028 0.037 Uiso 1 1 calc R . .
C81 C 1.1799(3) 0.88938(14) -0.0029(4) 0.0435(13) Uani 1 1 d . A .
H81A H 1.2026 0.8683 0.0337 0.065 Uiso 1 1 calc R . .
H81B H 1.2140 0.9099 0.0149 0.065 Uiso 1 1 calc R . .
H81C H 1.1773 0.8856 -0.0815 0.065 Uiso 1 1 calc R . .
C101 C 0.2790(8) 0.8156(3) 0.7473(8) 0.052(4) Uani 0.377(5) 1 d PDU B 1
H10B H 0.2694 0.8243 0.8203 0.079 Uiso 0.377(5) 1 calc PR B 1
H10C H 0.3310 0.8035 0.7483 0.079 Uiso 0.377(5) 1 calc PR B 1
H10D H 0.2363 0.7991 0.7238 0.079 Uiso 0.377(5) 1 calc PR B 1
C102 C 0.2795(8) 0.8469(3) 0.6686(7) 0.038(3) Uani 0.377(5) 1 d PDU B 1
H10E H 0.3231 0.8638 0.6895 0.046 Uiso 0.377(5) 1 calc PR B 1
H10F H 0.2275 0.8596 0.6659 0.046 Uiso 0.377(5) 1 calc PR B 1
C103 C 0.2941(7) 0.8291(3) 0.5586(6) 0.043(3) Uani 0.377(5) 1 d PDU B 1
H10G H 0.3450 0.8155 0.5630 0.052 Uiso 0.377(5) 1 calc PR B 1
H10H H 0.2495 0.8127 0.5373 0.052 Uiso 0.377(5) 1 calc PR B 1
C104 C 0.2985(8) 0.8596(3) 0.4766(7) 0.056(3) Uani 0.377(5) 1 d PDU B 1
H10I H 0.2491 0.8742 0.4765 0.067 Uiso 0.377(5) 1 calc PR B 1
H10J H 0.3452 0.8749 0.4956 0.067 Uiso 0.377(5) 1 calc PR B 1
C105 C 0.3066(12) 0.8431(4) 0.3673(8) 0.072(3) Uani 0.377(5) 1 d PDU B 1
H10K H 0.2600 0.8276 0.3481 0.086 Uiso 0.377(5) 1 calc PR B 1
H10L H 0.3563 0.8287 0.3667 0.086 Uiso 0.377(5) 1 calc PR B 1
C106 C 0.3102(13) 0.8747(5) 0.2859(10) 0.083(5) Uani 0.377(5) 1 d PDU B 1
H10M H 0.2706 0.8709 0.2254 0.124 Uiso 0.377(5) 1 calc PR B 1
H10N H 0.3640 0.8760 0.2581 0.124 Uiso 0.377(5) 1 calc PR B 1
H10O H 0.2982 0.8968 0.3230 0.124 Uiso 0.377(5) 1 calc PR B 1
C111 C 0.3746(11) 0.7671(5) 0.0396(14) 0.199(7) Uani 0.623(5) 1 d PDU B 2
H11C H 0.3784 0.7769 -0.0334 0.298 Uiso 0.623(5) 1 calc PR B 2
H11D H 0.3703 0.7413 0.0351 0.298 Uiso 0.623(5) 1 calc PR B 2
H11E H 0.4228 0.7735 0.0843 0.298 Uiso 0.623(5) 1 calc PR B 2
C112 C 0.3045(12) 0.7813(5) 0.0877(15) 0.218(6) Uani 0.623(5) 1 d PDU B 2
H11F H 0.2669 0.7624 0.1079 0.261 Uiso 0.623(5) 1 calc PR B 2
H11G H 0.2758 0.7987 0.0397 0.261 Uiso 0.623(5) 1 calc PR B 2
C113 C 0.3449(12) 0.7985(5) 0.1851(15) 0.219(6) Uani 0.623(5) 1 d PDU B 2
H11H H 0.3986 0.8066 0.1653 0.263 Uiso 0.623(5) 1 calc PR B 2
H11I H 0.3532 0.7803 0.2422 0.263 Uiso 0.623(5) 1 calc PR B 2
C114 C 0.3003(13) 0.8309(5) 0.2353(16) 0.220(6) Uani 0.623(5) 1 d PDU B 2
H11J H 0.2908 0.8479 0.1749 0.264 Uiso 0.623(5) 1 calc PR B 2
H11K H 0.2467 0.8218 0.2523 0.264 Uiso 0.623(5) 1 calc PR B 2
C115 C 0.3263(16) 0.8517(6) 0.3259(19) 0.221(6) Uani 0.623(5) 1 d PDU B 2
H11L H 0.3856 0.8500 0.3294 0.265 Uiso 0.623(5) 1 calc PR B 2
H11M H 0.3086 0.8386 0.3898 0.265 Uiso 0.623(5) 1 calc PR B 2
C116 C 0.3072(16) 0.8925(5) 0.350(2) 0.211(7) Uani 0.623(5) 1 d PDU B 2
H11N H 0.3571 0.9048 0.3720 0.316 Uiso 0.623(5) 1 calc PR B 2
H11O H 0.2696 0.8940 0.4080 0.316 Uiso 0.623(5) 1 calc PR B 2
H11P H 0.2831 0.9035 0.2840 0.316 Uiso 0.623(5) 1 calc PR B 2
C201 C 0.1114(5) 0.7830(3) 0.9324(6) 0.105(3) Uani 0.555(5) 1 d PGU C 1
H201 H 0.1345 0.7858 1.0039 0.126 Uiso 0.555(5) 1 calc PR C 1
C202 C 0.0655(5) 0.8100(2) 0.8844(8) 0.100(3) Uani 0.555(5) 1 d PGU C 1
H202 H 0.0571 0.8313 0.9232 0.120 Uiso 0.555(5) 1 calc PR C 1
C203 C 0.0317(5) 0.8059(2) 0.7798(8) 0.099(3) Uani 0.555(5) 1 d PGU C 1
H203 H 0.0003 0.8244 0.7470 0.119 Uiso 0.555(5) 1 calc PR C 1
C204 C 0.0438(6) 0.7747(3) 0.7231(7) 0.100(3) Uani 0.555(5) 1 d PGU C 1
H204 H 0.0207 0.7719 0.6516 0.120 Uiso 0.555(5) 1 calc PR C 1
C205 C 0.0898(6) 0.7477(2) 0.7710(9) 0.108(3) Uani 0.555(5) 1 d PGU C 1
H205 H 0.0981 0.7264 0.7323 0.130 Uiso 0.555(5) 1 calc PR C 1
C206 C 0.1236(5) 0.7518(2) 0.8757(9) 0.109(3) Uani 0.555(5) 1 d PGU C 1
H206 H 0.1550 0.7333 0.9085 0.131 Uiso 0.555(5) 1 calc PR C 1
C211 C 0.0829(17) 0.7637(6) 0.755(2) 0.183(8) Uani 0.445(5) 1 d PDU C 2
H21C H 0.0685 0.7462 0.8090 0.274 Uiso 0.445(5) 1 calc PR C 2
H21D H 0.1120 0.7519 0.6979 0.274 Uiso 0.445(5) 1 calc PR C 2
H21E H 0.0339 0.7746 0.7222 0.274 Uiso 0.445(5) 1 calc PR C 2
C212 C 0.1375(16) 0.7929(7) 0.810(2) 0.179(6) Uani 0.445(5) 1 d PDU C 2
H21F H 0.1045 0.8139 0.8262 0.215 Uiso 0.445(5) 1 calc PR C 2
H21G H 0.1620 0.7838 0.8794 0.215 Uiso 0.445(5) 1 calc PR C 2
C213 C 0.2023(15) 0.8035(6) 0.737(2) 0.171(6) Uani 0.445(5) 1 d PDU C 2
H21H H 0.1789 0.7989 0.6630 0.206 Uiso 0.445(5) 1 calc PR C 2
H21I H 0.2445 0.7853 0.7500 0.206 Uiso 0.445(5) 1 calc PR C 2
C214 C 0.2499(16) 0.8392(6) 0.727(2) 0.164(6) Uani 0.445(5) 1 d PDU C 2
H21J H 0.2122 0.8584 0.7034 0.197 Uiso 0.445(5) 1 calc PR C 2
H21K H 0.2753 0.8458 0.7981 0.197 Uiso 0.445(5) 1 calc PR C 2
C215 C 0.3091(16) 0.8358(6) 0.651(2) 0.166(6) Uani 0.445(5) 1 d PDU C 2
H21L H 0.3625 0.8402 0.6877 0.199 Uiso 0.445(5) 1 calc PR C 2
H21M H 0.3001 0.8538 0.5935 0.199 Uiso 0.445(5) 1 calc PR C 2
C216 C 0.3075(16) 0.7965(6) 0.597(2) 0.188(8) Uani 0.445(5) 1 d PDU C 2
H21N H 0.3479 0.7951 0.5424 0.282 Uiso 0.445(5) 1 calc PR C 2
H21O H 0.2542 0.7919 0.5625 0.282 Uiso 0.445(5) 1 calc PR C 2
H21P H 0.3195 0.7787 0.6535 0.282 Uiso 0.445(5) 1 calc PR C 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O3 2.151(3) . ?
U1 O2 2.175(3) . ?
U1 O1 2.177(3) . ?
U1A O2 2.133(3) . ?
U1A O1 2.151(3) . ?
U1A O3 2.159(3) . ?
O1 C1 1.361(4) . ?
O2 C28 1.360(4) . ?
O3 C55 1.355(4) . ?
C1 C2 1.411(5) . ?
C1 C6 1.419(5) . ?
C2 C3 1.396(5) . ?
C2 C7 1.534(5) . ?
C3 C4 1.393(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.374(5) . ?
C4 C27 1.518(6) . ?
C5 C6 1.396(5) . ?
C5 H5A 0.9500 . ?
C6 C17 1.534(5) . ?
C7 C15 1.544(5) . ?
C7 C11 1.544(5) . ?
C7 C12 1.547(5) . ?
C8 C13 1.528(6) . ?
C8 C16 1.529(5) . ?
C8 C11 1.532(6) . ?
C8 H8A 1.0000 . ?
C9 C14 1.532(5) . ?
C9 C13 1.534(5) . ?
C9 C15 1.538(6) . ?
C9 H9A 1.0000 . ?
C10 C16 1.526(6) . ?
C10 C12 1.532(6) . ?
C10 C14 1.533(6) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C21 1.543(5) . ?
C17 C25 1.545(5) . ?
C17 C22 1.546(5) . ?
C18 C23 1.526(5) . ?
C18 C26 1.534(5) . ?
C18 C21 1.537(5) . ?
C18 H18A 1.0000 . ?
C19 C24 1.530(5) . ?
C19 C25 1.534(5) . ?
C19 C23 1.536(6) . ?
C19 H19A 1.0000 . ?
C20 C26 1.515(5) . ?
C20 C22 1.516(5) . ?
C20 C24 1.519(5) . ?
C20 H20A 1.0000 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.413(5) . ?
C28 C33 1.427(5) . ?
C29 C30 1.394(5) . ?
C29 C34 1.542(5) . ?
C30 C31 1.392(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.382(5) . ?
C31 C54 1.512(5) . ?
C32 C33 1.392(5) . ?
C32 H32A 0.9500 . ?
C33 C44 1.538(5) . ?
C34 C42 1.540(5) . ?
C34 C38 1.541(5) . ?
C34 C39 1.560(5) . ?
C35 C43 1.516(5) . ?
C35 C40 1.525(5) . ?
C35 C38 1.546(5) . ?
C35 H35A 1.0000 . ?
C36 C40 1.510(6) . ?
C36 C41 1.522(6) . ?
C36 C42 1.549(5) . ?
C36 H36A 1.0000 . ?
C37 C43 1.517(6) . ?
C37 C41 1.533(5) . ?
C37 C39 1.543(5) . ?
C37 H37A 1.0000 . ?
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 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C49 1.535(5) . ?
C44 C48 1.548(5) . ?
C44 C52 1.553(5) . ?
C45 C50 1.531(5) . ?
C45 C53 1.533(5) . ?
C45 C48 1.545(5) . ?
C45 H45A 1.0000 . ?
C46 C51 1.529(5) . ?
C46 C50 1.532(5) . ?
C46 C52 1.532(5) . ?
C46 H46A 1.0000 . ?
C47 C53 1.529(5) . ?
C47 C49 1.535(5) . ?
C47 C51 1.535(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 C60 1.403(5) . ?
C55 C56 1.427(5) . ?
C56 C57 1.397(5) . ?
C56 C61 1.532(5) . ?
C57 C58 1.386(6) . ?
C57 H57A 0.9500 . ?
C58 C59 1.373(6) . ?
C58 C81 1.506(6) . ?
C59 C60 1.404(5) . ?
C59 H59A 0.9500 . ?
C60 C71 1.549(5) . ?
C61 C69 1.538(5) . ?
C61 C66 1.551(5) . ?
C61 C65 1.553(5) . ?
C62 C70 1.531(5) . ?
C62 C67 1.534(6) . ?
C62 C65 1.536(5) . ?
C62 H62A 1.0000 . ?
C63 C68 1.533(6) . ?
C63 C67 1.537(5) . ?
C63 C69 1.538(5) . ?
C63 H63A 1.0000 . ?
C64 C68 1.529(6) . ?
C64 C66 1.530(5) . ?
C64 C70 1.542(5) . ?
C64 H64A 1.0000 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C79 1.537(5) . ?
C71 C75 1.541(5) . ?
C71 C76 1.551(5) . ?
C72 C80 1.501(6) . ?
C72 C77 1.522(6) . ?
C72 C75 1.548(6) . ?
C72 H72A 1.0000 . ?
C73 C78 1.510(6) . ?
C73 C77 1.521(6) . ?
C73 C79 1.550(6) . ?
C73 H73A 1.0000 . ?
C74 C78 1.517(5) . ?
C74 C80 1.521(6) . ?
C74 C76 1.551(6) . ?
C74 H74A 1.0000 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C101 C102 1.529(9) . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C102 C103 1.548(9) . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C103 C104 1.539(8) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C104 C105 1.498(9) . ?
C104 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C105 C106 1.563(9) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C111 C112 1.444(16) . ?
C111 H11C 0.9800 . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C112 C113 1.495(16) . ?
C112 H11F 0.9900 . ?
C112 H11G 0.9900 . ?
C113 C114 1.575(16) . ?
C113 H11H 0.9900 . ?
C113 H11I 0.9900 . ?
C114 C115 1.415(17) . ?
C114 H11J 0.9900 . ?
C114 H11K 0.9900 . ?
C115 C116 1.604(16) . ?
C115 H11L 0.9900 . ?
C115 H11M 0.9900 . ?
C116 H11N 0.9800 . ?
C116 H11O 0.9800 . ?
C116 H11P 0.9800 . ?
C201 C202 1.3900 . ?
C201 C206 1.3900 . ?
C201 H201 0.9500 . ?
C202 C203 1.3900 . ?
C202 H202 0.9500 . ?
C203 C204 1.3900 . ?
C203 H203 0.9500 . ?
C204 C205 1.3900 . ?
C204 H204 0.9500 . ?
C205 C206 1.3900 . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
C211 C212 1.565(18) . ?
C211 H21C 0.9800 . ?
C211 H21D 0.9800 . ?
C211 H21E 0.9800 . ?
C212 C213 1.499(17) . ?
C212 H21F 0.9900 . ?
C212 H21G 0.9900 . ?
C213 C214 1.574(17) . ?
C213 H21H 0.9900 . ?
C213 H21I 0.9900 . ?
C214 C215 1.399(18) . ?
C214 H21J 0.9900 . ?
C214 H21K 0.9900 . ?
C215 C216 1.629(18) . ?
C215 H21L 0.9900 . ?
C215 H21M 0.9900 . ?
C216 H21N 0.9800 . ?
C216 H21O 0.9800 . ?
C216 H21P 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 U1 O2 111.98(11) . . ?
O3 U1 O1 124.02(13) . . ?
O2 U1 O1 116.56(12) . . ?
O2 U1A O1 119.56(11) . . ?
O2 U1A O3 113.32(11) . . ?
O1 U1A O3 124.91(14) . . ?
C1 O1 U1A 164.9(2) . . ?
C1 O1 U1 154.9(2) . . ?
C28 O2 U1A 149.8(3) . . ?
C28 O2 U1 157.4(2) . . ?
C55 O3 U1 157.0(2) . . ?
C55 O3 U1A 160.7(2) . . ?
O1 C1 C2 119.4(3) . . ?
O1 C1 C6 119.5(3) . . ?
C2 C1 C6 121.0(3) . . ?
C3 C2 C1 117.7(4) . . ?
C3 C2 C7 119.9(3) . . ?
C1 C2 C7 122.3(3) . . ?
C4 C3 C2 122.7(4) . . ?
C4 C3 H3A 118.6 . . ?
C2 C3 H3A 118.6 . . ?
C5 C4 C3 117.7(4) . . ?
C5 C4 C27 121.2(4) . . ?
C3 C4 C27 121.1(4) . . ?
C4 C5 C6 123.5(4) . . ?
C4 C5 H5A 118.3 . . ?
C6 C5 H5A 118.3 . . ?
C5 C6 C1 117.3(3) . . ?
C5 C6 C17 119.8(3) . . ?
C1 C6 C17 122.7(3) . . ?
C2 C7 C15 111.5(3) . . ?
C2 C7 C11 111.2(3) . . ?
C15 C7 C11 110.0(3) . . ?
C2 C7 C12 112.4(3) . . ?
C15 C7 C12 106.1(3) . . ?
C11 C7 C12 105.4(3) . . ?
C13 C8 C16 109.7(3) . . ?
C13 C8 C11 109.7(3) . . ?
C16 C8 C11 108.9(3) . . ?
C13 C8 H8A 109.5 . . ?
C16 C8 H8A 109.5 . . ?
C11 C8 H8A 109.5 . . ?
C14 C9 C13 109.9(3) . . ?
C14 C9 C15 109.2(3) . . ?
C13 C9 C15 109.0(3) . . ?
C14 C9 H9A 109.6 . . ?
C13 C9 H9A 109.6 . . ?
C15 C9 H9A 109.6 . . ?
C16 C10 C12 109.9(3) . . ?
C16 C10 C14 109.6(3) . . ?
C12 C10 C14 109.8(3) . . ?
C16 C10 H10A 109.2 . . ?
C12 C10 H10A 109.2 . . ?
C14 C10 H10A 109.2 . . ?
C8 C11 C7 111.8(3) . . ?
C8 C11 H11A 109.3 . . ?
C7 C11 H11A 109.3 . . ?
C8 C11 H11B 109.3 . . ?
C7 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C10 C12 C7 112.0(3) . . ?
C10 C12 H12A 109.2 . . ?
C7 C12 H12A 109.2 . . ?
C10 C12 H12B 109.2 . . ?
C7 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C8 C13 C9 109.9(3) . . ?
C8 C13 H13A 109.7 . . ?
C9 C13 H13A 109.7 . . ?
C8 C13 H13B 109.7 . . ?
C9 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C9 C14 C10 108.6(3) . . ?
C9 C14 H14A 110.0 . . ?
C10 C14 H14A 110.0 . . ?
C9 C14 H14B 110.0 . . ?
C10 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C9 C15 C7 111.7(3) . . ?
C9 C15 H15A 109.3 . . ?
C7 C15 H15A 109.3 . . ?
C9 C15 H15B 109.3 . . ?
C7 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C10 C16 C8 108.9(3) . . ?
C10 C16 H16A 109.9 . . ?
C8 C16 H16A 109.9 . . ?
C10 C16 H16B 109.9 . . ?
C8 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
C6 C17 C21 112.5(3) . . ?
C6 C17 C25 113.2(3) . . ?
C21 C17 C25 106.1(3) . . ?
C6 C17 C22 108.5(3) . . ?
C21 C17 C22 106.9(3) . . ?
C25 C17 C22 109.4(3) . . ?
C23 C18 C26 109.7(3) . . ?
C23 C18 C21 110.1(3) . . ?
C26 C18 C21 109.0(3) . . ?
C23 C18 H18A 109.3 . . ?
C26 C18 H18A 109.3 . . ?
C21 C18 H18A 109.3 . . ?
C24 C19 C25 109.7(3) . . ?
C24 C19 C23 109.5(3) . . ?
C25 C19 C23 109.0(3) . . ?
C24 C19 H19A 109.5 . . ?
C25 C19 H19A 109.5 . . ?
C23 C19 H19A 109.5 . . ?
C26 C20 C22 110.4(3) . . ?
C26 C20 C24 109.7(3) . . ?
C22 C20 C24 108.8(3) . . ?
C26 C20 H20A 109.3 . . ?
C22 C20 H20A 109.3 . . ?
C24 C20 H20A 109.3 . . ?
C18 C21 C17 111.6(3) . . ?
C18 C21 H21A 109.3 . . ?
C17 C21 H21A 109.3 . . ?
C18 C21 H21B 109.3 . . ?
C17 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C20 C22 C17 111.4(3) . . ?
C20 C22 H22A 109.3 . . ?
C17 C22 H22A 109.3 . . ?
C20 C22 H22B 109.3 . . ?
C17 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C18 C23 C19 108.5(3) . . ?
C18 C23 H23A 110.0 . . ?
C19 C23 H23A 110.0 . . ?
C18 C23 H23B 110.0 . . ?
C19 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
C20 C24 C19 110.1(3) . . ?
C20 C24 H24A 109.6 . . ?
C19 C24 H24A 109.6 . . ?
C20 C24 H24B 109.6 . . ?
C19 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C19 C25 C17 111.1(3) . . ?
C19 C25 H25A 109.4 . . ?
C17 C25 H25A 109.4 . . ?
C19 C25 H25B 109.4 . . ?
C17 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C20 C26 C18 109.1(3) . . ?
C20 C26 H26A 109.9 . . ?
C18 C26 H26A 109.9 . . ?
C20 C26 H26B 109.9 . . ?
C18 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
C4 C27 H27A 109.5 . . ?
C4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C28 C29 120.2(3) . . ?
O2 C28 C33 118.7(3) . . ?
C29 C28 C33 121.1(3) . . ?
C30 C29 C28 117.5(3) . . ?
C30 C29 C34 119.9(3) . . ?
C28 C29 C34 122.6(3) . . ?
C31 C30 C29 122.4(3) . . ?
C31 C30 H30A 118.8 . . ?
C29 C30 H30A 118.8 . . ?
C32 C31 C30 118.1(3) . . ?
C32 C31 C54 121.7(3) . . ?
C30 C31 C54 120.1(3) . . ?
C31 C32 C33 123.1(3) . . ?
C31 C32 H32A 118.4 . . ?
C33 C32 H32A 118.4 . . ?
C32 C33 C28 116.8(3) . . ?
C32 C33 C44 120.9(3) . . ?
C28 C33 C44 122.3(3) . . ?
C42 C34 C38 110.3(3) . . ?
C42 C34 C29 111.9(3) . . ?
C38 C34 C29 110.2(3) . . ?
C42 C34 C39 106.2(3) . . ?
C38 C34 C39 105.8(3) . . ?
C29 C34 C39 112.2(3) . . ?
C43 C35 C40 110.3(3) . . ?
C43 C35 C38 108.4(3) . . ?
C40 C35 C38 107.6(3) . . ?
C43 C35 H35A 110.2 . . ?
C40 C35 H35A 110.2 . . ?
C38 C35 H35A 110.2 . . ?
C40 C36 C41 110.3(3) . . ?
C40 C36 C42 108.5(3) . . ?
C41 C36 C42 108.4(3) . . ?
C40 C36 H36A 109.9 . . ?
C41 C36 H36A 109.9 . . ?
C42 C36 H36A 109.9 . . ?
C43 C37 C41 109.8(3) . . ?
C43 C37 C39 109.5(3) . . ?
C41 C37 C39 108.3(3) . . ?
C43 C37 H37A 109.7 . . ?
C41 C37 H37A 109.7 . . ?
C39 C37 H37A 109.7 . . ?
C34 C38 C35 111.9(3) . . ?
C34 C38 H38A 109.2 . . ?
C35 C38 H38A 109.2 . . ?
C34 C38 H38B 109.2 . . ?
C35 C38 H38B 109.2 . . ?
H38A C38 H38B 107.9 . . ?
C37 C39 C34 111.6(3) . . ?
C37 C39 H39A 109.3 . . ?
C34 C39 H39A 109.3 . . ?
C37 C39 H39B 109.3 . . ?
C34 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C36 C40 C35 111.6(3) . . ?
C36 C40 H40A 109.3 . . ?
C35 C40 H40A 109.3 . . ?
C36 C40 H40B 109.3 . . ?
C35 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
C36 C41 C37 110.0(3) . . ?
C36 C41 H41A 109.7 . . ?
C37 C41 H41A 109.7 . . ?
C36 C41 H41B 109.7 . . ?
C37 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
C34 C42 C36 111.2(3) . . ?
C34 C42 H42A 109.4 . . ?
C36 C42 H42A 109.4 . . ?
C34 C42 H42B 109.4 . . ?
C36 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C35 C43 C37 110.3(3) . . ?
C35 C43 H43A 109.6 . . ?
C37 C43 H43A 109.6 . . ?
C35 C43 H43B 109.6 . . ?
C37 C43 H43B 109.6 . . ?
H43A C43 H43B 108.1 . . ?
C49 C44 C33 111.7(3) . . ?
C49 C44 C48 106.5(3) . . ?
C33 C44 C48 111.6(3) . . ?
C49 C44 C52 109.5(3) . . ?
C33 C44 C52 110.4(3) . . ?
C48 C44 C52 106.9(3) . . ?
C50 C45 C53 109.6(3) . . ?
C50 C45 C48 110.0(3) . . ?
C53 C45 C48 109.6(3) . . ?
C50 C45 H45A 109.2 . . ?
C53 C45 H45A 109.2 . . ?
C48 C45 H45A 109.2 . . ?
C51 C46 C50 109.5(3) . . ?
C51 C46 C52 110.0(3) . . ?
C50 C46 C52 108.9(3) . . ?
C51 C46 H46A 109.5 . . ?
C50 C46 H46A 109.5 . . ?
C52 C46 H46A 109.5 . . ?
C53 C47 C49 109.2(3) . . ?
C53 C47 C51 109.6(3) . . ?
C49 C47 C51 109.4(3) . . ?
C53 C47 H47A 109.5 . . ?
C49 C47 H47A 109.5 . . ?
C51 C47 H47A 109.5 . . ?
C45 C48 C44 110.9(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 111.8(3) . . ?
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 . . ?
C45 C50 C46 109.2(3) . . ?
C45 C50 H50A 109.8 . . ?
C46 C50 H50A 109.8 . . ?
C45 C50 H50B 109.8 . . ?
C46 C50 H50B 109.8 . . ?
H50A C50 H50B 108.3 . . ?
C46 C51 C47 109.7(3) . . ?
C46 C51 H51A 109.7 . . ?
C47 C51 H51A 109.7 . . ?
C46 C51 H51B 109.7 . . ?
C47 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
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 108.8(3) . . ?
C47 C53 H53A 109.9 . . ?
C45 C53 H53A 109.9 . . ?
C47 C53 H53B 109.9 . . ?
C45 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
C31 C54 H54A 109.5 . . ?
C31 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C31 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O3 C55 C60 120.7(3) . . ?
O3 C55 C56 118.1(3) . . ?
C60 C55 C56 121.1(3) . . ?
C57 C56 C55 117.4(3) . . ?
C57 C56 C61 120.2(3) . . ?
C55 C56 C61 122.3(3) . . ?
C58 C57 C56 122.6(4) . . ?
C58 C57 H57A 118.7 . . ?
C56 C57 H57A 118.7 . . ?
C59 C58 C57 118.1(4) . . ?
C59 C58 C81 121.4(4) . . ?
C57 C58 C81 120.5(4) . . ?
C58 C59 C60 123.3(4) . . ?
C58 C59 H59A 118.3 . . ?
C60 C59 H59A 118.3 . . ?
C55 C60 C59 117.2(3) . . ?
C55 C60 C71 127.5(3) . . ?
C59 C60 C71 115.3(3) . . ?
C56 C61 C69 109.8(3) . . ?
C56 C61 C66 111.8(3) . . ?
C69 C61 C66 106.5(3) . . ?
C56 C61 C65 112.8(3) . . ?
C69 C61 C65 109.6(3) . . ?
C66 C61 C65 106.2(3) . . ?
C70 C62 C67 109.6(3) . . ?
C70 C62 C65 109.2(3) . . ?
C67 C62 C65 109.5(3) . . ?
C70 C62 H62A 109.5 . . ?
C67 C62 H62A 109.5 . . ?
C65 C62 H62A 109.5 . . ?
C68 C63 C67 109.9(3) . . ?
C68 C63 C69 109.4(3) . . ?
C67 C63 C69 108.8(3) . . ?
C68 C63 H63A 109.5 . . ?
C67 C63 H63A 109.5 . . ?
C69 C63 H63A 109.5 . . ?
C68 C64 C66 109.8(3) . . ?
C68 C64 C70 109.5(3) . . ?
C66 C64 C70 109.3(3) . . ?
C68 C64 H64A 109.4 . . ?
C66 C64 H64A 109.4 . . ?
C70 C64 H64A 109.4 . . ?
C62 C65 C61 111.2(3) . . ?
C62 C65 H65A 109.4 . . ?
C61 C65 H65A 109.4 . . ?
C62 C65 H65B 109.4 . . ?
C61 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C64 C66 C61 112.1(3) . . ?
C64 C66 H66A 109.2 . . ?
C61 C66 H66A 109.2 . . ?
C64 C66 H66B 109.2 . . ?
C61 C66 H66B 109.2 . . ?
H66A C66 H66B 107.9 . . ?
C62 C67 C63 109.9(3) . . ?
C62 C67 H67A 109.7 . . ?
C63 C67 H67A 109.7 . . ?
C62 C67 H67B 109.7 . . ?
C63 C67 H67B 109.7 . . ?
H67A C67 H67B 108.2 . . ?
C64 C68 C63 108.9(3) . . ?
C64 C68 H68A 109.9 . . ?
C63 C68 H68A 109.9 . . ?
C64 C68 H68B 109.9 . . ?
C63 C68 H68B 109.9 . . ?
H68A C68 H68B 108.3 . . ?
C63 C69 C61 111.7(3) . . ?
C63 C69 H69A 109.3 . . ?
C61 C69 H69A 109.3 . . ?
C63 C69 H69B 109.3 . . ?
C61 C69 H69B 109.3 . . ?
H69A C69 H69B 108.0 . . ?
C62 C70 C64 109.2(3) . . ?
C62 C70 H70A 109.8 . . ?
C64 C70 H70A 109.8 . . ?
C62 C70 H70B 109.8 . . ?
C64 C70 H70B 109.8 . . ?
H70A C70 H70B 108.3 . . ?
C79 C71 C75 109.6(3) . . ?
C79 C71 C60 110.5(3) . . ?
C75 C71 C60 108.3(3) . . ?
C79 C71 C76 105.5(3) . . ?
C75 C71 C76 106.0(3) . . ?
C60 C71 C76 116.8(3) . . ?
C80 C72 C77 111.3(4) . . ?
C80 C72 C75 107.7(3) . . ?
C77 C72 C75 108.8(3) . . ?
C80 C72 H72A 109.7 . . ?
C77 C72 H72A 109.7 . . ?
C75 C72 H72A 109.7 . . ?
C78 C73 C77 110.6(4) . . ?
C78 C73 C79 108.4(3) . . ?
C77 C73 C79 107.7(3) . . ?
C78 C73 H73A 110.0 . . ?
C77 C73 H73A 110.0 . . ?
C79 C73 H73A 110.0 . . ?
C78 C74 C80 110.8(3) . . ?
C78 C74 C76 106.7(3) . . ?
C80 C74 C76 109.2(3) . . ?
C78 C74 H74A 110.0 . . ?
C80 C74 H74A 110.0 . . ?
C76 C74 H74A 110.0 . . ?
C71 C75 C72 111.8(3) . . ?
C71 C75 H75A 109.3 . . ?
C72 C75 H75A 109.3 . . ?
C71 C75 H75B 109.3 . . ?
C72 C75 H75B 109.3 . . ?
H75A C75 H75B 107.9 . . ?
C74 C76 C71 112.2(3) . . ?
C74 C76 H76A 109.2 . . ?
C71 C76 H76A 109.2 . . ?
C74 C76 H76B 109.2 . . ?
C71 C76 H76B 109.2 . . ?
H76A C76 H76B 107.9 . . ?
C73 C77 C72 110.7(3) . . ?
C73 C77 H77A 109.5 . . ?
C72 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
C72 C77 H77B 109.5 . . ?
H77A C77 H77B 108.1 . . ?
C73 C78 C74 110.8(3) . . ?
C73 C78 H78A 109.5 . . ?
C74 C78 H78A 109.5 . . ?
C73 C78 H78B 109.5 . . ?
C74 C78 H78B 109.5 . . ?
H78A C78 H78B 108.1 . . ?
C71 C79 C73 111.9(3) . . ?
C71 C79 H79A 109.2 . . ?
C73 C79 H79A 109.2 . . ?
C71 C79 H79B 109.2 . . ?
C73 C79 H79B 109.2 . . ?
H79A C79 H79B 107.9 . . ?
C72 C80 C74 110.2(3) . . ?
C72 C80 H80A 109.6 . . ?
C74 C80 H80A 109.6 . . ?
C72 C80 H80B 109.6 . . ?
C74 C80 H80B 109.6 . . ?
H80A C80 H80B 108.1 . . ?
C58 C81 H81A 109.5 . . ?
C58 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C58 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C101 C102 C103 103.2(7) . . ?
C101 C102 H10E 111.1 . . ?
C103 C102 H10E 111.1 . . ?
C101 C102 H10F 111.1 . . ?
C103 C102 H10F 111.1 . . ?
H10E C102 H10F 109.1 . . ?
C104 C103 C102 105.5(7) . . ?
C104 C103 H10G 110.6 . . ?
C102 C103 H10G 110.6 . . ?
C104 C103 H10H 110.6 . . ?
C102 C103 H10H 110.6 . . ?
H10G C103 H10H 108.8 . . ?
C105 C104 C103 106.9(7) . . ?
C105 C104 H10I 110.3 . . ?
C103 C104 H10I 110.3 . . ?
C105 C104 H10J 110.3 . . ?
C103 C104 H10J 110.3 . . ?
H10I C104 H10J 108.6 . . ?
C104 C105 C106 105.7(8) . . ?
C104 C105 H10K 110.6 . . ?
C106 C105 H10K 110.6 . . ?
C104 C105 H10L 110.6 . . ?
C106 C105 H10L 110.6 . . ?
H10K C105 H10L 108.7 . . ?
C112 C111 H11C 109.5 . . ?
C112 C111 H11D 109.5 . . ?
H11C C111 H11D 109.5 . . ?
C112 C111 H11E 109.5 . . ?
H11C C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
C111 C112 C113 98.8(15) . . ?
C111 C112 H11F 112.0 . . ?
C113 C112 H11F 112.0 . . ?
C111 C112 H11G 112.0 . . ?
C113 C112 H11G 112.0 . . ?
H11F C112 H11G 109.7 . . ?
C112 C113 C114 116.9(15) . . ?
C112 C113 H11H 108.1 . . ?
C114 C113 H11H 108.1 . . ?
C112 C113 H11I 108.1 . . ?
C114 C113 H11I 108.1 . . ?
H11H C113 H11I 107.3 . . ?
C115 C114 C113 127.6(17) . . ?
C115 C114 H11J 105.4 . . ?
C113 C114 H11J 105.4 . . ?
C115 C114 H11K 105.4 . . ?
C113 C114 H11K 105.4 . . ?
H11J C114 H11K 106.0 . . ?
C114 C115 C116 128(2) . . ?
C114 C115 H11L 105.2 . . ?
C116 C115 H11L 105.2 . . ?
C114 C115 H11M 105.2 . . ?
C116 C115 H11M 105.2 . . ?
H11L C115 H11M 105.9 . . ?
C115 C116 H11N 109.5 . . ?
C115 C116 H11O 109.5 . . ?
H11N C116 H11O 109.5 . . ?
C115 C116 H11P 109.5 . . ?
H11N C116 H11P 109.5 . . ?
H11O C116 H11P 109.5 . . ?
C202 C201 C206 120.0 . . ?
C202 C201 H201 120.0 . . ?
C206 C201 H201 120.0 . . ?
C201 C202 C203 120.0 . . ?
C201 C202 H202 120.0 . . ?
C203 C202 H202 120.0 . . ?
C204 C203 C202 120.0 . . ?
C204 C203 H203 120.0 . . ?
C202 C203 H203 120.0 . . ?
C203 C204 C205 120.0 . . ?
C203 C204 H204 120.0 . . ?
C205 C204 H204 120.0 . . ?
C206 C205 C204 120.0 . . ?
C206 C205 H205 120.0 . . ?
C204 C205 H205 120.0 . . ?
C205 C206 C201 120.0 . . ?
C205 C206 H206 120.0 . . ?
C201 C206 H206 120.0 . . ?
C212 C211 H21C 109.5 . . ?
C212 C211 H21D 109.5 . . ?
H21C C211 H21D 109.5 . . ?
C212 C211 H21E 109.5 . . ?
H21C C211 H21E 109.5 . . ?
H21D C211 H21E 109.5 . . ?
C213 C212 C211 110.3(18) . . ?
C213 C212 H21F 109.6 . . ?
C211 C212 H21F 109.6 . . ?
C213 C212 H21G 109.6 . . ?
C211 C212 H21G 109.6 . . ?
H21F C212 H21G 108.1 . . ?
C212 C213 C214 131(2) . . ?
C212 C213 H21H 104.4 . . ?
C214 C213 H21H 104.4 . . ?
C212 C213 H21I 104.4 . . ?
C214 C213 H21I 104.4 . . ?
H21H C213 H21I 105.6 . . ?
C215 C214 C213 110.7(17) . . ?
C215 C214 H21J 109.5 . . ?
C213 C214 H21J 109.5 . . ?
C215 C214 H21K 109.5 . . ?
C213 C214 H21K 109.5 . . ?
H21J C214 H21K 108.1 . . ?
C214 C215 C216 111.2(17) . . ?
C214 C215 H21L 109.4 . . ?
C216 C215 H21L 109.4 . . ?
C214 C215 H21M 109.4 . . ?
C216 C215 H21M 109.4 . . ?
H21L C215 H21M 108.0 . . ?
C215 C216 H21N 109.5 . . ?
C215 C216 H21O 109.5 . . ?
H21N C216 H21O 109.5 . . ?
C215 C216 H21P 109.5 . . ?
H21N C216 H21P 109.5 . . ?
H21O C216 H21P 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 U1A O1 C1 24.9(12) . . . . ?
O3 U1A O1 C1 -137.1(9) . . . . ?
O2 U1A O1 U1 84.7(3) . . . . ?
O3 U1A O1 U1 -77.3(4) . . . . ?
O3 U1 O1 C1 -136.3(5) . . . . ?
O2 U1 O1 C1 76.4(6) . . . . ?
O3 U1 O1 U1A 75.6(4) . . . . ?
O2 U1 O1 U1A -71.7(3) . . . . ?
O1 U1A O2 C28 50.3(6) . . . . ?
O3 U1A O2 C28 -145.8(4) . . . . ?
O1 U1A O2 U1 -83.7(4) . . . . ?
O3 U1A O2 U1 80.2(3) . . . . ?
O3 U1 O2 C28 -148.8(6) . . . . ?
O1 U1 O2 C28 2.4(8) . . . . ?
O3 U1 O2 U1A -78.4(3) . . . . ?
O1 U1 O2 U1A 72.7(3) . . . . ?
O2 U1 O3 C55 -162.7(6) . . . . ?
O1 U1 O3 C55 48.7(8) . . . . ?
O2 U1 O3 U1A 74.9(2) . . . . ?
O1 U1 O3 U1A -73.8(4) . . . . ?
O2 U1A O3 C55 -177.3(7) . . . . ?
O1 U1A O3 C55 -14.4(10) . . . . ?
O2 U1A O3 U1 -83.8(3) . . . . ?
O1 U1A O3 U1 79.2(4) . . . . ?
U1A O1 C1 C2 97.9(10) . . . . ?
U1 O1 C1 C2 68.3(7) . . . . ?
U1A O1 C1 C6 -82.0(11) . . . . ?
U1 O1 C1 C6 -111.5(5) . . . . ?
O1 C1 C2 C3 -177.0(3) . . . . ?
C6 C1 C2 C3 2.8(5) . . . . ?
O1 C1 C2 C7 5.6(5) . . . . ?
C6 C1 C2 C7 -174.6(3) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C7 C2 C3 C4 177.2(4) . . . . ?
C2 C3 C4 C5 -1.5(6) . . . . ?
C2 C3 C4 C27 -178.1(4) . . . . ?
C3 C4 C5 C6 0.7(6) . . . . ?
C27 C4 C5 C6 177.2(4) . . . . ?
C4 C5 C6 C1 1.8(6) . . . . ?
C4 C5 C6 C17 -172.5(4) . . . . ?
O1 C1 C6 C5 176.3(3) . . . . ?
C2 C1 C6 C5 -3.5(5) . . . . ?
O1 C1 C6 C17 -9.6(5) . . . . ?
C2 C1 C6 C17 170.6(3) . . . . ?
C3 C2 C7 C15 -120.7(4) . . . . ?
C1 C2 C7 C15 56.6(5) . . . . ?
C3 C2 C7 C11 116.1(4) . . . . ?
C1 C2 C7 C11 -66.6(4) . . . . ?
C3 C2 C7 C12 -1.8(5) . . . . ?
C1 C2 C7 C12 175.5(3) . . . . ?
C13 C8 C11 C7 -57.4(4) . . . . ?
C16 C8 C11 C7 62.6(4) . . . . ?
C2 C7 C11 C8 178.1(3) . . . . ?
C15 C7 C11 C8 54.0(4) . . . . ?
C12 C7 C11 C8 -59.9(4) . . . . ?
C16 C10 C12 C7 -60.2(4) . . . . ?
C14 C10 C12 C7 60.4(4) . . . . ?
C2 C7 C12 C10 179.8(3) . . . . ?
C15 C7 C12 C10 -58.2(4) . . . . ?
C11 C7 C12 C10 58.5(4) . . . . ?
C16 C8 C13 C9 -58.9(4) . . . . ?
C11 C8 C13 C9 60.7(4) . . . . ?
C14 C9 C13 C8 58.8(4) . . . . ?
C15 C9 C13 C8 -60.8(4) . . . . ?
C13 C9 C14 C10 -59.5(4) . . . . ?
C15 C9 C14 C10 60.0(4) . . . . ?
C16 C10 C14 C9 61.3(4) . . . . ?
C12 C10 C14 C9 -59.4(4) . . . . ?
C14 C9 C15 C7 -61.9(4) . . . . ?
C13 C9 C15 C7 58.2(4) . . . . ?
C2 C7 C15 C9 -178.5(3) . . . . ?
C11 C7 C15 C9 -54.6(4) . . . . ?
C12 C7 C15 C9 58.9(4) . . . . ?
C12 C10 C16 C8 58.9(4) . . . . ?
C14 C10 C16 C8 -61.8(4) . . . . ?
C13 C8 C16 C10 60.2(4) . . . . ?
C11 C8 C16 C10 -59.9(4) . . . . ?
C5 C6 C17 C21 -3.5(5) . . . . ?
C1 C6 C17 C21 -177.5(3) . . . . ?
C5 C6 C17 C25 -123.8(4) . . . . ?
C1 C6 C17 C25 62.2(5) . . . . ?
C5 C6 C17 C22 114.5(4) . . . . ?
C1 C6 C17 C22 -59.5(4) . . . . ?
C23 C18 C21 C17 60.1(4) . . . . ?
C26 C18 C21 C17 -60.2(4) . . . . ?
C6 C17 C21 C18 177.2(3) . . . . ?
C25 C17 C21 C18 -58.5(4) . . . . ?
C22 C17 C21 C18 58.1(4) . . . . ?
C26 C20 C22 C17 60.5(4) . . . . ?
C24 C20 C22 C17 -60.0(4) . . . . ?
C6 C17 C22 C20 -179.4(3) . . . . ?
C21 C17 C22 C20 -57.8(4) . . . . ?
C25 C17 C22 C20 56.7(4) . . . . ?
C26 C18 C23 C19 60.8(4) . . . . ?
C21 C18 C23 C19 -59.1(4) . . . . ?
C24 C19 C23 C18 -59.6(4) . . . . ?
C25 C19 C23 C18 60.4(4) . . . . ?
C26 C20 C24 C19 -59.5(4) . . . . ?
C22 C20 C24 C19 61.5(4) . . . . ?
C25 C19 C24 C20 -60.3(4) . . . . ?
C23 C19 C24 C20 59.3(4) . . . . ?
C24 C19 C25 C17 57.1(4) . . . . ?
C23 C19 C25 C17 -62.8(4) . . . . ?
C6 C17 C25 C19 -176.0(3) . . . . ?
C21 C17 C25 C19 60.2(4) . . . . ?
C22 C17 C25 C19 -54.8(4) . . . . ?
C22 C20 C26 C18 -60.0(4) . . . . ?
C24 C20 C26 C18 59.9(4) . . . . ?
C23 C18 C26 C20 -61.3(4) . . . . ?
C21 C18 C26 C20 59.4(4) . . . . ?
U1A O2 C28 C29 -95.0(5) . . . . ?
U1 O2 C28 C29 -67.9(8) . . . . ?
U1A O2 C28 C33 84.3(6) . . . . ?
U1 O2 C28 C33 111.4(6) . . . . ?
O2 C28 C29 C30 168.9(3) . . . . ?
C33 C28 C29 C30 -10.4(5) . . . . ?
O2 C28 C29 C34 -13.3(5) . . . . ?
C33 C28 C29 C34 167.4(3) . . . . ?
C28 C29 C30 C31 2.9(5) . . . . ?
C34 C29 C30 C31 -175.0(3) . . . . ?
C29 C30 C31 C32 4.3(5) . . . . ?
C29 C30 C31 C54 -178.2(3) . . . . ?
C30 C31 C32 C33 -4.3(5) . . . . ?
C54 C31 C32 C33 178.3(3) . . . . ?
C31 C32 C33 C28 -2.8(5) . . . . ?
C31 C32 C33 C44 176.7(3) . . . . ?
O2 C28 C33 C32 -168.9(3) . . . . ?
C29 C28 C33 C32 10.3(5) . . . . ?
O2 C28 C33 C44 11.5(5) . . . . ?
C29 C28 C33 C44 -169.2(3) . . . . ?
C30 C29 C34 C42 -110.7(4) . . . . ?
C28 C29 C34 C42 71.6(4) . . . . ?
C30 C29 C34 C38 126.2(4) . . . . ?
C28 C29 C34 C38 -51.5(5) . . . . ?
C30 C29 C34 C39 8.6(5) . . . . ?
C28 C29 C34 C39 -169.2(3) . . . . ?
C42 C34 C38 C35 55.1(4) . . . . ?
C29 C34 C38 C35 179.1(3) . . . . ?
C39 C34 C38 C35 -59.4(4) . . . . ?
C43 C35 C38 C34 61.8(4) . . . . ?
C40 C35 C38 C34 -57.5(4) . . . . ?
C43 C37 C39 C34 -59.4(4) . . . . ?
C41 C37 C39 C34 60.3(4) . . . . ?
C42 C34 C39 C37 -59.2(4) . . . . ?
C38 C34 C39 C37 58.0(4) . . . . ?
C29 C34 C39 C37 178.2(3) . . . . ?
C41 C36 C40 C35 56.3(4) . . . . ?
C42 C36 C40 C35 -62.2(4) . . . . ?
C43 C35 C40 C36 -56.3(4) . . . . ?
C38 C35 C40 C36 61.8(4) . . . . ?
C40 C36 C41 C37 -57.4(4) . . . . ?
C42 C36 C41 C37 61.2(4) . . . . ?
C43 C37 C41 C36 59.1(4) . . . . ?
C39 C37 C41 C36 -60.4(4) . . . . ?
C38 C34 C42 C36 -54.6(4) . . . . ?
C29 C34 C42 C36 -177.6(3) . . . . ?
C39 C34 C42 C36 59.7(4) . . . . ?
C40 C36 C42 C34 57.7(4) . . . . ?
C41 C36 C42 C34 -62.1(4) . . . . ?
C40 C35 C43 C37 57.4(4) . . . . ?
C38 C35 C43 C37 -60.1(4) . . . . ?
C41 C37 C43 C35 -59.2(4) . . . . ?
C39 C37 C43 C35 59.6(4) . . . . ?
C32 C33 C44 C49 108.7(4) . . . . ?
C28 C33 C44 C49 -71.8(4) . . . . ?
C32 C33 C44 C48 -10.4(5) . . . . ?
C28 C33 C44 C48 169.1(3) . . . . ?
C32 C33 C44 C52 -129.2(4) . . . . ?
C28 C33 C44 C52 50.3(4) . . . . ?
C50 C45 C48 C44 59.7(4) . . . . ?
C53 C45 C48 C44 -60.8(4) . . . . ?
C49 C44 C48 C45 58.9(4) . . . . ?
C33 C44 C48 C45 -178.9(3) . . . . ?
C52 C44 C48 C45 -58.1(4) . . . . ?
C53 C47 C49 C44 61.4(4) . . . . ?
C51 C47 C49 C44 -58.5(4) . . . . ?
C33 C44 C49 C47 178.3(3) . . . . ?
C48 C44 C49 C47 -59.6(4) . . . . ?
C52 C44 C49 C47 55.7(4) . . . . ?
C53 C45 C50 C46 60.8(4) . . . . ?
C48 C45 C50 C46 -59.7(4) . . . . ?
C51 C46 C50 C45 -59.9(4) . . . . ?
C52 C46 C50 C45 60.5(4) . . . . ?
C50 C46 C51 C47 59.4(4) . . . . ?
C52 C46 C51 C47 -60.2(4) . . . . ?
C53 C47 C51 C46 -59.8(4) . . . . ?
C49 C47 C51 C46 59.9(4) . . . . ?
C51 C46 C52 C44 58.2(4) . . . . ?
C50 C46 C52 C44 -61.9(4) . . . . ?
C49 C44 C52 C46 -55.2(4) . . . . ?
C33 C44 C52 C46 -178.7(3) . . . . ?
C48 C44 C52 C46 59.7(4) . . . . ?
C49 C47 C53 C45 -59.6(4) . . . . ?
C51 C47 C53 C45 60.2(4) . . . . ?
C50 C45 C53 C47 -61.0(4) . . . . ?
C48 C45 C53 C47 59.8(4) . . . . ?
U1 O3 C55 C60 -81.6(7) . . . . ?
U1A O3 C55 C60 -43.2(10) . . . . ?
U1 O3 C55 C56 97.1(7) . . . . ?
U1A O3 C55 C56 135.5(7) . . . . ?
O3 C55 C56 C57 -174.1(3) . . . . ?
C60 C55 C56 C57 4.6(5) . . . . ?
O3 C55 C56 C61 8.5(5) . . . . ?
C60 C55 C56 C61 -172.8(3) . . . . ?
C55 C56 C57 C58 -1.7(6) . . . . ?
C61 C56 C57 C58 175.8(4) . . . . ?
C56 C57 C58 C59 -1.2(6) . . . . ?
C56 C57 C58 C81 -179.1(4) . . . . ?
C57 C58 C59 C60 1.2(6) . . . . ?
C81 C58 C59 C60 179.1(4) . . . . ?
O3 C55 C60 C59 174.1(3) . . . . ?
C56 C55 C60 C59 -4.6(5) . . . . ?
O3 C55 C60 C71 -8.4(6) . . . . ?
C56 C55 C60 C71 173.0(3) . . . . ?
C58 C59 C60 C55 1.6(6) . . . . ?
C58 C59 C60 C71 -176.2(4) . . . . ?
C57 C56 C61 C69 -119.1(4) . . . . ?
C55 C56 C61 C69 58.3(4) . . . . ?
C57 C56 C61 C66 -1.2(5) . . . . ?
C55 C56 C61 C66 176.2(3) . . . . ?
C57 C56 C61 C65 118.4(4) . . . . ?
C55 C56 C61 C65 -64.3(5) . . . . ?
C70 C62 C65 C61 61.9(4) . . . . ?
C67 C62 C65 C61 -58.1(4) . . . . ?
C56 C61 C65 C62 178.0(3) . . . . ?
C69 C61 C65 C62 55.4(4) . . . . ?
C66 C61 C65 C62 -59.3(4) . . . . ?
C68 C64 C66 C61 60.0(4) . . . . ?
C70 C64 C66 C61 -60.1(4) . . . . ?
C56 C61 C66 C64 -177.9(3) . . . . ?
C69 C61 C66 C64 -58.0(4) . . . . ?
C65 C61 C66 C64 58.8(4) . . . . ?
C70 C62 C67 C63 -58.9(4) . . . . ?
C65 C62 C67 C63 60.8(4) . . . . ?
C68 C63 C67 C62 59.1(4) . . . . ?
C69 C63 C67 C62 -60.8(4) . . . . ?
C66 C64 C68 C63 -59.2(4) . . . . ?
C70 C64 C68 C63 60.8(4) . . . . ?
C67 C63 C68 C64 -59.8(4) . . . . ?
C69 C63 C68 C64 59.7(4) . . . . ?
C68 C63 C69 C61 -61.2(4) . . . . ?
C67 C63 C69 C61 59.0(4) . . . . ?
C56 C61 C69 C63 179.6(3) . . . . ?
C66 C61 C69 C63 58.4(4) . . . . ?
C65 C61 C69 C63 -56.0(4) . . . . ?
C67 C62 C70 C64 59.8(4) . . . . ?
C65 C62 C70 C64 -60.2(4) . . . . ?
C68 C64 C70 C62 -61.1(4) . . . . ?
C66 C64 C70 C62 59.2(4) . . . . ?
C55 C60 C71 C79 120.6(4) . . . . ?
C59 C60 C71 C79 -61.8(4) . . . . ?
C55 C60 C71 C75 -119.3(4) . . . . ?
C59 C60 C71 C75 58.3(4) . . . . ?
C55 C60 C71 C76 0.1(5) . . . . ?
C59 C60 C71 C76 177.7(3) . . . . ?
C79 C71 C75 C72 -54.1(4) . . . . ?
C60 C71 C75 C72 -174.8(3) . . . . ?
C76 C71 C75 C72 59.2(4) . . . . ?
C80 C72 C75 C71 -63.4(4) . . . . ?
C77 C72 C75 C71 57.3(5) . . . . ?
C78 C74 C76 C71 -61.9(4) . . . . ?
C80 C74 C76 C71 58.0(4) . . . . ?
C79 C71 C76 C74 59.8(4) . . . . ?
C75 C71 C76 C74 -56.4(4) . . . . ?
C60 C71 C76 C74 -177.0(3) . . . . ?
C78 C73 C77 C72 -56.0(5) . . . . ?
C79 C73 C77 C72 62.3(4) . . . . ?
C80 C72 C77 C73 56.7(5) . . . . ?
C75 C72 C77 C73 -61.8(5) . . . . ?
C77 C73 C78 C74 56.5(4) . . . . ?
C79 C73 C78 C74 -61.3(4) . . . . ?
C80 C74 C78 C73 -57.3(5) . . . . ?
C76 C74 C78 C73 61.5(4) . . . . ?
C75 C71 C79 C73 55.4(4) . . . . ?
C60 C71 C79 C73 174.6(3) . . . . ?
C76 C71 C79 C73 -58.3(4) . . . . ?
C78 C73 C79 C71 60.5(4) . . . . ?
C77 C73 C79 C71 -59.2(4) . . . . ?
C77 C72 C80 C74 -57.0(5) . . . . ?
C75 C72 C80 C74 62.1(4) . . . . ?
C78 C74 C80 C72 57.2(5) . . . . ?
C76 C74 C80 C72 -60.1(4) . . . . ?
C101 C102 C103 C104 -177.9(10) . . . . ?
C102 C103 C104 C105 -176.0(12) . . . . ?
C103 C104 C105 C106 179.6(14) . . . . ?
C111 C112 C113 C114 153.8(19) . . . . ?
C112 C113 C114 C115 -179(2) . . . . ?
C113 C114 C115 C116 151(3) . . . . ?
C206 C201 C202 C203 0.0 . . . . ?
C201 C202 C203 C204 0.0 . . . . ?
C202 C203 C204 C205 0.0 . . . . ?
C203 C204 C205 C206 0.0 . . . . ?
C204 C205 C206 C201 0.0 . . . . ?
C202 C201 C206 C205 0.0 . . . . ?
C211 C212 C213 C214 152(3) . . . . ?
C212 C213 C214 C215 176(3) . . . . ?
C213 C214 C215 C216 1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.935
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.086

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'benzene, n-hexane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cjh1304
_database_code_depnum_ccdc_archive 'CCDC 1477613'
_audit_update_record             
;
2016-05-02 deposited with the CCDC.
2016-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C81 H105 O4 U'
_chemical_formula_sum            'C81 H105 O4 U'
_chemical_formula_weight         1380.68

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'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_symmetry_space_group_name_Hall  -P2ybc


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.4453(13)
_cell_length_b                   13.7404(11)
_cell_length_c                   25.313(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.622(6)
_cell_angle_gamma                90.00
_cell_volume                     6484.1(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    280
_cell_measurement_theta_min      6.00
_cell_measurement_theta_max      20.00

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2860
_exptl_absorpt_coefficient_mu    2.556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       
;
 φ- and ω-rotations with 1.40 ° and 63 sec per frame
;
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            194861
_diffrn_reflns_av_R_equivalents  0.0704
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.86
_diffrn_reflns_theta_max         29.50
_reflns_number_total             18030
_reflns_number_gt                13980
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'SHELXTL 6.12 (Bruker AXS, 2002)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0123P)²+7.6548P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18030
_refine_ls_number_parameters     778
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0519
_refine_ls_R_factor_gt           0.0288
_refine_ls_wR_factor_ref         0.0560
_refine_ls_wR_factor_gt          0.0498
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

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 0.254394(5) 0.411537(6) 0.768478(4) 0.01366(2) Uani 1 1 d . . .
O1 O 0.19475(8) 0.48733(12) 0.80134(7) 0.0182(3) Uani 1 1 d . . .
O2 O 0.34564(9) 0.33509(12) 0.83145(8) 0.0209(4) Uani 1 1 d . . .
O3 O 0.20144(9) 0.37474(12) 0.67542(7) 0.0179(3) Uani 1 1 d . . .
O4 O 0.30012(9) 0.51816(13) 0.76171(8) 0.0233(4) Uani 1 1 d . . .
C1 C 0.16653(12) 0.51732(17) 0.83672(10) 0.0158(5) Uani 1 1 d . . .
C2 C 0.09756(12) 0.48339(17) 0.82259(10) 0.0152(5) Uani 1 1 d . . .
C3 C 0.07581(13) 0.50119(17) 0.86541(11) 0.0178(5) Uani 1 1 d . . .
H3A H 0.0300 0.4787 0.8571 0.021 Uiso 1 1 calc R . .
C4 C 0.11784(13) 0.54990(18) 0.91915(11) 0.0195(5) Uani 1 1 d . . .
C5 C 0.18164(13) 0.5902(2) 0.92826(10) 0.0212(5) Uani 1 1 d . . .
H5A H 0.2095 0.6271 0.9641 0.025 Uiso 1 1 calc R . .
C6 C 0.20710(12) 0.57915(18) 0.88729(10) 0.0185(5) Uani 1 1 d . . .
C7 C 0.04704(12) 0.42949(17) 0.76346(10) 0.0160(5) Uani 1 1 d . . .
C8 C -0.01451(14) 0.4323(2) 0.64831(12) 0.0307(7) Uani 1 1 d . . .
H8A H -0.0192 0.4697 0.6126 0.037 Uiso 1 1 calc R . .
C9 C 0.02247(14) 0.2729(2) 0.70310(13) 0.0308(6) Uani 1 1 d . . .
H9A H 0.0418 0.2066 0.7030 0.037 Uiso 1 1 calc R . .
C10 C -0.08020(13) 0.3648(2) 0.69786(12) 0.0243(6) Uani 1 1 d . . .
H10A H -0.1280 0.3593 0.6955 0.029 Uiso 1 1 calc R . .
C11 C 0.03627(14) 0.4866(2) 0.70720(11) 0.0237(5) Uani 1 1 d . . .
H11A H 0.0161 0.5515 0.7069 0.028 Uiso 1 1 calc R . .
H11B H 0.0833 0.4961 0.7094 0.028 Uiso 1 1 calc R . .
C12 C -0.02818(12) 0.4166(2) 0.75687(11) 0.0201(5) Uani 1 1 d . . .
H12A H -0.0237 0.3786 0.7918 0.024 Uiso 1 1 calc R . .
H12B H -0.0478 0.4814 0.7578 0.024 Uiso 1 1 calc R . .
C13 C 0.01566(15) 0.3308(2) 0.64916(13) 0.0362(8) Uani 1 1 d . . .
H13A H -0.0166 0.2963 0.6109 0.043 Uiso 1 1 calc R . .
H13B H 0.0633 0.3369 0.6522 0.043 Uiso 1 1 calc R . .
C14 C -0.05161(14) 0.2628(2) 0.69825(14) 0.0307(6) Uani 1 1 d . . .
H14A H -0.0849 0.2280 0.6604 0.037 Uiso 1 1 calc R . .
H14B H -0.0475 0.2252 0.7332 0.037 Uiso 1 1 calc R . .
C15 C 0.07419(13) 0.32551(19) 0.76212(12) 0.0234(5) Uani 1 1 d . . .
H15A H 0.1222 0.3294 0.7656 0.028 Uiso 1 1 calc R . .
H15B H 0.0788 0.2880 0.7973 0.028 Uiso 1 1 calc R . .
C16 C -0.08860(13) 0.4228(2) 0.64350(12) 0.0305(6) Uani 1 1 d . . .
H16A H -0.1082 0.4882 0.6432 0.037 Uiso 1 1 calc R . .
H16B H -0.1222 0.3892 0.6053 0.037 Uiso 1 1 calc R . .
C17 C 0.09255(15) 0.5626(2) 0.96504(12) 0.0280(6) Uani 1 1 d . . .
H17A H 0.0585 0.5108 0.9596 0.042 Uiso 1 1 calc R . .
H17B H 0.0690 0.6260 0.9589 0.042 Uiso 1 1 calc R . .
H17C H 0.1338 0.5593 1.0062 0.042 Uiso 1 1 calc R . .
C18 C 0.27333(13) 0.63739(19) 0.89652(11) 0.0220(5) Uani 1 1 d . . .
C19 C 0.35840(17) 0.7755(3) 0.95642(16) 0.0477(9) Uani 1 1 d . . .
H19A H 0.3705 0.8233 0.9899 0.057 Uiso 1 1 calc R . .
C20 C 0.31978(15) 0.7569(2) 0.84702(15) 0.0346(7) Uani 1 1 d . . .
H20A H 0.3070 0.7924 0.8085 0.041 Uiso 1 1 calc R . .
C21 C 0.40408(14) 0.6358(2) 0.92253(14) 0.0357(7) Uani 1 1 d . . .
H21A H 0.4463 0.5928 0.9333 0.043 Uiso 1 1 calc R . .
C22 C 0.29511(15) 0.7131(2) 0.94812(14) 0.0362(7) Uani 1 1 d . . .
H22A H 0.2536 0.7558 0.9385 0.043 Uiso 1 1 calc R . .
H22B H 0.3082 0.6788 0.9866 0.043 Uiso 1 1 calc R . .
C23 C 0.33997(13) 0.5733(2) 0.91411(12) 0.0273(6) Uani 1 1 d . . .
H23A H 0.3530 0.5383 0.9524 0.033 Uiso 1 1 calc R . .
H23B H 0.3285 0.5243 0.8819 0.033 Uiso 1 1 calc R . .
C24 C 0.33869(19) 0.8308(2) 0.89819(18) 0.0505(10) Uani 1 1 d . . .
H24A H 0.3796 0.8716 0.9038 0.061 Uiso 1 1 calc R . .
H24B H 0.2972 0.8739 0.8877 0.061 Uiso 1 1 calc R . .
C25 C 0.38453(15) 0.6910(2) 0.86375(14) 0.0362(7) Uani 1 1 d . . .
H25A H 0.4259 0.7308 0.8694 0.043 Uiso 1 1 calc R . .
H25B H 0.3729 0.6441 0.8305 0.043 Uiso 1 1 calc R . .
C26 C 0.25552(14) 0.69473(19) 0.83799(13) 0.0258(6) Uani 1 1 d . . .
H26A H 0.2426 0.6485 0.8041 0.031 Uiso 1 1 calc R . .
H26B H 0.2137 0.7375 0.8269 0.031 Uiso 1 1 calc R . .
C27 C 0.42320(16) 0.7099(3) 0.97385(16) 0.0493(9) Uani 1 1 d . . .
H27A H 0.4362 0.6754 1.0123 0.059 Uiso 1 1 calc R . .
H27B H 0.4648 0.7496 0.9800 0.059 Uiso 1 1 calc R . .
C28 C 0.39462(12) 0.26319(17) 0.86110(11) 0.0176(5) Uani 1 1 d . . .
C29 C 0.45235(12) 0.25200(18) 0.84903(11) 0.0188(5) Uani 1 1 d . . .
C30 C 0.49398(13) 0.16819(19) 0.87155(11) 0.0218(5) Uani 1 1 d . . .
H30A H 0.5317 0.1575 0.8628 0.026 Uiso 1 1 calc R . .
C31 C 0.48256(14) 0.09992(19) 0.90607(11) 0.0234(5) Uani 1 1 d . . .
C32 C 0.43042(13) 0.11881(18) 0.92178(11) 0.0219(5) Uani 1 1 d . . .
H32A H 0.4248 0.0742 0.9478 0.026 Uiso 1 1 calc R . .
C33 C 0.38566(13) 0.20034(18) 0.90123(11) 0.0194(5) Uani 1 1 d . . .
C34 C 0.47230(13) 0.32925(19) 0.81599(12) 0.0221(5) Uani 1 1 d . . .
C35 C 0.50282(16) 0.5083(2) 0.81487(17) 0.0392(8) Uani 1 1 d . . .
H35A H 0.5071 0.5727 0.8347 0.047 Uiso 1 1 calc R . .
C36 C 0.43884(17) 0.4165(3) 0.71672(15) 0.0434(8) Uani 1 1 d . . .
H36A H 0.4017 0.4216 0.6728 0.052 Uiso 1 1 calc R . .
C37 C 0.56735(16) 0.3827(2) 0.78942(17) 0.0413(8) Uani 1 1 d . . .
H37A H 0.6145 0.3642 0.7932 0.050 Uiso 1 1 calc R . .
C38 C 0.48113(14) 0.43010(18) 0.84645(13) 0.0268(6) Uani 1 1 d . . .
H38A H 0.4354 0.4490 0.8443 0.032 Uiso 1 1 calc R . .
H38B H 0.5183 0.4259 0.8899 0.032 Uiso 1 1 calc R . .
C39 C 0.54535(14) 0.3047(2) 0.82014(14) 0.0306(6) Uani 1 1 d . . .
H39A H 0.5828 0.2992 0.8634 0.037 Uiso 1 1 calc R . .
H39B H 0.5417 0.2411 0.8005 0.037 Uiso 1 1 calc R . .
C40 C 0.44643(18) 0.5147(2) 0.74789(17) 0.0459(9) Uani 1 1 d . . .
H40A H 0.4605 0.5652 0.7279 0.055 Uiso 1 1 calc R . .
H40B H 0.3998 0.5337 0.7439 0.055 Uiso 1 1 calc R . .
C41 C 0.51124(19) 0.3889(3) 0.72237(17) 0.0503(10) Uani 1 1 d . . .
H41A H 0.5072 0.3254 0.7024 0.060 Uiso 1 1 calc R . .
H41B H 0.5256 0.4386 0.7021 0.060 Uiso 1 1 calc R . .
C42 C 0.41676(15) 0.3371(2) 0.74741(12) 0.0294(6) Uani 1 1 d . . .
H42A H 0.4130 0.2737 0.7275 0.035 Uiso 1 1 calc R . .
H42B H 0.3691 0.3530 0.7423 0.035 Uiso 1 1 calc R . .
C43 C 0.57529(17) 0.4809(2) 0.82053(19) 0.0471(9) Uani 1 1 d . . .
H43A H 0.5901 0.5313 0.8010 0.057 Uiso 1 1 calc R . .
H43B H 0.6125 0.4766 0.8639 0.057 Uiso 1 1 calc R . .
C44 C 0.52898(17) 0.0102(2) 0.92877(14) 0.0372(7) Uani 1 1 d . . .
H44A H 0.4996 -0.0456 0.9271 0.056 Uiso 1 1 calc R . .
H44B H 0.5671 0.0205 0.9708 0.056 Uiso 1 1 calc R . .
H44C H 0.5505 -0.0027 0.9031 0.056 Uiso 1 1 calc R . .
C45 C 0.33544(13) 0.21678(19) 0.92839(12) 0.0235(6) Uani 1 1 d . . .
C46 C 0.25679(17) 0.1322(3) 0.96415(16) 0.0451(9) Uani 1 1 d . . .
H46A H 0.2360 0.0683 0.9664 0.054 Uiso 1 1 calc R . .
C47 C 0.33768(18) 0.2676(3) 1.02627(15) 0.0421(8) Uani 1 1 d . . .
H47A H 0.3692 0.2925 1.0684 0.051 Uiso 1 1 calc R . .
C48 C 0.22846(18) 0.3010(3) 0.92620(17) 0.0472(9) Uani 1 1 d . . .
H48A H 0.1887 0.3483 0.9029 0.057 Uiso 1 1 calc R . .
C49 C 0.30004(16) 0.1189(2) 0.93096(14) 0.0342(7) Uani 1 1 d . . .
H49A H 0.2679 0.0953 0.8891 0.041 Uiso 1 1 calc R . .
H49B H 0.3378 0.0693 0.9524 0.041 Uiso 1 1 calc R . .
C50 C 0.27311(15) 0.2897(2) 0.89401(14) 0.0339(7) Uani 1 1 d . . .
H50A H 0.2928 0.3538 0.8918 0.041 Uiso 1 1 calc R . .
H50B H 0.2418 0.2664 0.8520 0.041 Uiso 1 1 calc R . .
C51 C 0.30593(18) 0.1705(3) 1.02829(15) 0.0436(9) Uani 1 1 d . . .
H51A H 0.2783 0.1776 1.0499 0.052 Uiso 1 1 calc R . .
H51B H 0.3450 0.1231 1.0510 0.052 Uiso 1 1 calc R . .
C52 C 0.2764(2) 0.3406(3) 0.98946(17) 0.0539(10) Uani 1 1 d . . .
H52A H 0.2481 0.3512 1.0101 0.065 Uiso 1 1 calc R . .
H52B H 0.2969 0.4039 0.9869 0.065 Uiso 1 1 calc R . .
C53 C 0.38144(15) 0.2546(2) 0.99309(13) 0.0318(6) Uani 1 1 d . . .
H53A H 0.4027 0.3179 0.9918 0.038 Uiso 1 1 calc R . .
H53B H 0.4212 0.2083 1.0163 0.038 Uiso 1 1 calc R . .
C54 C 0.19668(18) 0.2041(3) 0.92848(18) 0.0557(11) Uani 1 1 d . . .
H54A H 0.1656 0.1795 0.8867 0.067 Uiso 1 1 calc R . .
H54B H 0.1670 0.2119 0.9482 0.067 Uiso 1 1 calc R . .
C55 C 0.16582(13) 0.34110(18) 0.61694(11) 0.0182(5) Uani 1 1 d . . .
C56 C 0.14173(12) 0.40816(19) 0.56829(10) 0.0188(5) Uani 1 1 d . . .
C57 C 0.09809(13) 0.37247(19) 0.50969(11) 0.0223(5) Uani 1 1 d . . .
H57A H 0.0797 0.4171 0.4767 0.027 Uiso 1 1 calc R . .
C58 C 0.08021(14) 0.2746(2) 0.49730(12) 0.0237(5) Uani 1 1 d . . .
C59 C 0.10931(14) 0.21105(19) 0.54550(12) 0.0238(6) Uani 1 1 d . . .
H59A H 0.0999 0.1436 0.5372 0.029 Uiso 1 1 calc R . .
C60 C 0.15214(12) 0.24004(18) 0.60621(11) 0.0177(5) Uani 1 1 d . . .
C61 C 0.16522(13) 0.51610(18) 0.57769(11) 0.0191(5) Uani 1 1 d . . .
C62 C 0.27343(16) 0.6294(2) 0.61969(13) 0.0288(6) Uani 1 1 d . . .
H62A H 0.3270 0.6315 0.6419 0.035 Uiso 1 1 calc R . .
C63 C 0.16340(16) 0.67974(19) 0.62348(12) 0.0282(6) Uani 1 1 d . . .
H63A H 0.1454 0.7152 0.6478 0.034 Uiso 1 1 calc R . .
C64 C 0.16287(17) 0.6750(2) 0.52481(12) 0.0310(6) Uani 1 1 d . . .
H64A H 0.1435 0.7066 0.4841 0.037 Uiso 1 1 calc R . .
C65 C 0.24822(14) 0.52255(18) 0.61013(12) 0.0213(5) Uani 1 1 d . . .
H65A H 0.2689 0.4894 0.6500 0.026 Uiso 1 1 calc R . .
H65B H 0.2657 0.4888 0.5854 0.026 Uiso 1 1 calc R . .
C66 C 0.13684(15) 0.56916(18) 0.51623(11) 0.0256(6) Uani 1 1 d . . .
H66A H 0.1533 0.5343 0.4911 0.031 Uiso 1 1 calc R . .
H66B H 0.0837 0.5681 0.4943 0.031 Uiso 1 1 calc R . .
C67 C 0.24541(16) 0.68323(19) 0.65667(12) 0.0299(6) Uani 1 1 d . . .
H67A H 0.2648 0.6526 0.6972 0.036 Uiso 1 1 calc R . .
H67B H 0.2617 0.7518 0.6626 0.036 Uiso 1 1 calc R . .
C68 C 0.13430(18) 0.7286(2) 0.56129(12) 0.0336(7) Uani 1 1 d . . .
H68A H 0.0812 0.7267 0.5392 0.040 Uiso 1 1 calc R . .
H68B H 0.1496 0.7975 0.5666 0.040 Uiso 1 1 calc R . .
C69 C 0.13769(14) 0.57357(18) 0.61447(11) 0.0222(5) Uani 1 1 d . . .
H69A H 0.0846 0.5720 0.5928 0.027 Uiso 1 1 calc R . .
H69B H 0.1553 0.5424 0.6546 0.027 Uiso 1 1 calc R . .
C70 C 0.24447(17) 0.6783(2) 0.55746(13) 0.0351(7) Uani 1 1 d . . .
H70A H 0.2611 0.7467 0.5627 0.042 Uiso 1 1 calc R . .
H70B H 0.2623 0.6437 0.5332 0.042 Uiso 1 1 calc R . .
C71 C 0.03393(15) 0.2384(2) 0.43266(12) 0.0332(7) Uani 1 1 d . . .
H71A H 0.0120 0.2941 0.4054 0.050 Uiso 1 1 calc R . .
H71B H -0.0038 0.1958 0.4307 0.050 Uiso 1 1 calc R . .
H71C H 0.0637 0.2021 0.4201 0.050 Uiso 1 1 calc R . .
C72 C 0.18150(13) 0.15713(17) 0.65347(11) 0.0176(5) Uani 1 1 d . . .
C73 C 0.25968(14) 0.0051(2) 0.68328(14) 0.0289(6) Uani 1 1 d . . .
H73A H 0.2917 -0.0349 0.6736 0.035 Uiso 1 1 calc R . .
C74 C 0.14664(14) 0.00342(19) 0.68919(13) 0.0247(6) Uani 1 1 d . . .
H74A H 0.1050 -0.0374 0.6832 0.030 Uiso 1 1 calc R . .
C75 C 0.25180(14) 0.10004(17) 0.76359(12) 0.0220(5) Uani 1 1 d . . .
H75A H 0.2791 0.1232 0.8066 0.026 Uiso 1 1 calc R . .
C76 C 0.23303(13) 0.09395(19) 0.64117(12) 0.0235(5) Uani 1 1 d . . .
H76A H 0.2077 0.0719 0.5983 0.028 Uiso 1 1 calc R . .
H76B H 0.2746 0.1338 0.6475 0.028 Uiso 1 1 calc R . .
C77 C 0.22468(13) 0.18777(17) 0.72111(11) 0.0190(5) Uani 1 1 d . . .
H77A H 0.2661 0.2281 0.7274 0.023 Uiso 1 1 calc R . .
H77B H 0.1938 0.2280 0.7313 0.023 Uiso 1 1 calc R . .
C78 C 0.19595(15) -0.05695(19) 0.67452(14) 0.0292(6) Uani 1 1 d . . .
H78A H 0.1690 -0.0802 0.6320 0.035 Uiso 1 1 calc R . .
H78B H 0.2135 -0.1145 0.7016 0.035 Uiso 1 1 calc R . .
C79 C 0.18824(15) 0.0377(2) 0.75523(13) 0.0267(6) Uani 1 1 d . . .
H79A H 0.2058 -0.0192 0.7828 0.032 Uiso 1 1 calc R . .
H79B H 0.1565 0.0764 0.7652 0.032 Uiso 1 1 calc R . .
C80 C 0.11923(12) 0.09116(19) 0.64659(11) 0.0216(5) Uani 1 1 d . . .
H80A H 0.0865 0.1297 0.6555 0.026 Uiso 1 1 calc R . .
H80B H 0.0915 0.0681 0.6041 0.026 Uiso 1 1 calc R . .
C81 C 0.30161(15) 0.0389(2) 0.74936(14) 0.0309(6) Uani 1 1 d . . .
H81A H 0.3434 0.0784 0.7557 0.037 Uiso 1 1 calc R . .
H81B H 0.3194 -0.0181 0.7768 0.037 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 O4 1.8175(17) . ?
U1 O2 2.0952(16) . ?
U1 O3 2.1095(16) . ?
U1 O1 2.1130(15) . ?
O1 C1 1.369(3) . ?
O2 C28 1.365(3) . ?
O3 C55 1.368(3) . ?
C1 C2 1.418(3) . ?
C1 C6 1.420(3) . ?
C2 C3 1.397(3) . ?
C2 C7 1.536(3) . ?
C3 C4 1.378(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(3) . ?
C4 C17 1.516(3) . ?
C5 C6 1.399(3) . ?
C5 H5A 0.9500 . ?
C6 C18 1.544(3) . ?
C7 C11 1.540(3) . ?
C7 C12 1.548(3) . ?
C7 C15 1.550(3) . ?
C8 C13 1.532(4) . ?
C8 C11 1.536(4) . ?
C8 C16 1.538(4) . ?
C8 H8A 1.0000 . ?
C9 C13 1.524(4) . ?
C9 C15 1.532(4) . ?
C9 C14 1.538(4) . ?
C9 H9A 1.0000 . ?
C10 C16 1.522(4) . ?
C10 C12 1.528(3) . ?
C10 C14 1.528(4) . ?
C10 H10A 1.0000 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.545(4) . ?
C18 C26 1.550(4) . ?
C18 C22 1.551(4) . ?
C19 C24 1.521(5) . ?
C19 C27 1.527(5) . ?
C19 C22 1.529(4) . ?
C19 H19A 1.0000 . ?
C20 C25 1.532(4) . ?
C20 C24 1.534(4) . ?
C20 C26 1.540(4) . ?
C20 H20A 1.0000 . ?
C21 C25 1.532(4) . ?
C21 C27 1.538(4) . ?
C21 C23 1.544(4) . ?
C21 H21A 1.0000 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C33 1.417(3) . ?
C28 C29 1.423(3) . ?
C29 C30 1.395(3) . ?
C29 C34 1.537(3) . ?
C30 C31 1.384(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.384(3) . ?
C31 C44 1.509(4) . ?
C32 C33 1.398(3) . ?
C32 H32A 0.9500 . ?
C33 C45 1.554(3) . ?
C34 C42 1.549(4) . ?
C34 C38 1.551(4) . ?
C34 C39 1.554(3) . ?
C35 C40 1.523(5) . ?
C35 C43 1.535(4) . ?
C35 C38 1.542(4) . ?
C35 H35A 1.0000 . ?
C36 C40 1.531(5) . ?
C36 C41 1.535(4) . ?
C36 C42 1.543(4) . ?
C36 H36A 1.0000 . ?
C37 C41 1.522(5) . ?
C37 C39 1.529(4) . ?
C37 C43 1.529(5) . ?
C37 H37A 1.0000 . ?
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 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C53 1.526(4) . ?
C45 C50 1.549(3) . ?
C45 C49 1.562(4) . ?
C46 C54 1.517(4) . ?
C46 C51 1.527(5) . ?
C46 C49 1.540(4) . ?
C46 H46A 1.0000 . ?
C47 C51 1.510(5) . ?
C47 C52 1.546(4) . ?
C47 C53 1.548(4) . ?
C47 H47A 1.0000 . ?
C48 C54 1.510(5) . ?
C48 C52 1.513(5) . ?
C48 C50 1.542(4) . ?
C48 H48A 1.0000 . ?
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 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.415(3) . ?
C55 C60 1.417(3) . ?
C56 C57 1.394(3) . ?
C56 C61 1.546(4) . ?
C57 C58 1.391(4) . ?
C57 H57A 0.9500 . ?
C58 C59 1.374(4) . ?
C58 C71 1.518(3) . ?
C59 C60 1.403(3) . ?
C59 H59A 0.9500 . ?
C60 C72 1.543(3) . ?
C61 C69 1.543(3) . ?
C61 C66 1.545(3) . ?
C61 C65 1.551(3) . ?
C62 C67 1.530(4) . ?
C62 C70 1.534(4) . ?
C62 C65 1.541(4) . ?
C62 H62A 1.0000 . ?
C63 C67 1.530(4) . ?
C63 C68 1.532(4) . ?
C63 C69 1.536(4) . ?
C63 H63A 1.0000 . ?
C64 C70 1.522(4) . ?
C64 C68 1.526(4) . ?
C64 C66 1.535(4) . ?
C64 H64A 1.0000 . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C77 1.549(3) . ?
C72 C80 1.551(3) . ?
C72 C76 1.553(3) . ?
C73 C81 1.528(4) . ?
C73 C78 1.531(4) . ?
C73 C76 1.534(4) . ?
C73 H73A 1.0000 . ?
C74 C78 1.527(4) . ?
C74 C80 1.528(4) . ?
C74 C79 1.529(4) . ?
C74 H74A 1.0000 . ?
C75 C77 1.526(3) . ?
C75 C79 1.533(3) . ?
C75 C81 1.535(4) . ?
C75 H75A 1.0000 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 U1 O2 97.54(7) . . ?
O4 U1 O3 96.06(7) . . ?
O2 U1 O3 120.95(7) . . ?
O4 U1 O1 95.72(7) . . ?
O2 U1 O1 117.85(7) . . ?
O3 U1 O1 117.47(6) . . ?
C1 O1 U1 162.81(15) . . ?
C28 O2 U1 163.07(16) . . ?
C55 O3 U1 173.74(16) . . ?
O1 C1 C2 118.6(2) . . ?
O1 C1 C6 119.9(2) . . ?
C2 C1 C6 121.5(2) . . ?
C3 C2 C1 117.0(2) . . ?
C3 C2 C7 119.7(2) . . ?
C1 C2 C7 123.3(2) . . ?
C4 C3 C2 123.0(2) . . ?
C4 C3 H3A 118.5 . . ?
C2 C3 H3A 118.5 . . ?
C3 C4 C5 117.9(2) . . ?
C3 C4 C17 120.4(2) . . ?
C5 C4 C17 121.6(2) . . ?
C4 C5 C6 123.3(2) . . ?
C4 C5 H5A 118.4 . . ?
C6 C5 H5A 118.4 . . ?
C5 C6 C1 116.3(2) . . ?
C5 C6 C18 119.9(2) . . ?
C1 C6 C18 123.7(2) . . ?
C2 C7 C11 111.51(19) . . ?
C2 C7 C12 110.84(18) . . ?
C11 C7 C12 106.66(19) . . ?
C2 C7 C15 111.98(19) . . ?
C11 C7 C15 109.6(2) . . ?
C12 C7 C15 105.97(19) . . ?
C13 C8 C11 109.6(2) . . ?
C13 C8 C16 109.7(2) . . ?
C11 C8 C16 109.1(2) . . ?
C13 C8 H8A 109.5 . . ?
C11 C8 H8A 109.5 . . ?
C16 C8 H8A 109.5 . . ?
C13 C9 C15 109.2(2) . . ?
C13 C9 C14 109.7(2) . . ?
C15 C9 C14 110.0(2) . . ?
C13 C9 H9A 109.3 . . ?
C15 C9 H9A 109.3 . . ?
C14 C9 H9A 109.3 . . ?
C16 C10 C12 110.1(2) . . ?
C16 C10 C14 110.7(2) . . ?
C12 C10 C14 108.9(2) . . ?
C16 C10 H10A 109.0 . . ?
C12 C10 H10A 109.0 . . ?
C14 C10 H10A 109.0 . . ?
C8 C11 C7 111.1(2) . . ?
C8 C11 H11A 109.4 . . ?
C7 C11 H11A 109.4 . . ?
C8 C11 H11B 109.4 . . ?
C7 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C10 C12 C7 112.15(19) . . ?
C10 C12 H12A 109.2 . . ?
C7 C12 H12A 109.2 . . ?
C10 C12 H12B 109.2 . . ?
C7 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C9 C13 C8 109.9(2) . . ?
C9 C13 H13A 109.7 . . ?
C8 C13 H13A 109.7 . . ?
C9 C13 H13B 109.7 . . ?
C8 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C10 C14 C9 108.3(2) . . ?
C10 C14 H14A 110.0 . . ?
C9 C14 H14A 110.0 . . ?
C10 C14 H14B 110.0 . . ?
C9 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
C9 C15 C7 111.0(2) . . ?
C9 C15 H15A 109.4 . . ?
C7 C15 H15A 109.4 . . ?
C9 C15 H15B 109.4 . . ?
C7 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C10 C16 C8 108.5(2) . . ?
C10 C16 H16A 110.0 . . ?
C8 C16 H16A 110.0 . . ?
C10 C16 H16B 110.0 . . ?
C8 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
C4 C17 H17A 109.5 . . ?
C4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C6 C18 C23 113.5(2) . . ?
C6 C18 C26 110.2(2) . . ?
C23 C18 C26 108.7(2) . . ?
C6 C18 C22 110.3(2) . . ?
C23 C18 C22 106.8(2) . . ?
C26 C18 C22 107.1(2) . . ?
C24 C19 C27 110.6(3) . . ?
C24 C19 C22 110.1(3) . . ?
C27 C19 C22 109.2(3) . . ?
C24 C19 H19A 109.0 . . ?
C27 C19 H19A 109.0 . . ?
C22 C19 H19A 109.0 . . ?
C25 C20 C24 109.4(3) . . ?
C25 C20 C26 109.6(2) . . ?
C24 C20 C26 109.7(2) . . ?
C25 C20 H20A 109.4 . . ?
C24 C20 H20A 109.4 . . ?
C26 C20 H20A 109.4 . . ?
C25 C21 C27 108.9(3) . . ?
C25 C21 C23 110.1(2) . . ?
C27 C21 C23 109.4(2) . . ?
C25 C21 H21A 109.5 . . ?
C27 C21 H21A 109.5 . . ?
C23 C21 H21A 109.5 . . ?
C19 C22 C18 111.7(2) . . ?
C19 C22 H22A 109.3 . . ?
C18 C22 H22A 109.3 . . ?
C19 C22 H22B 109.3 . . ?
C18 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C21 C23 C18 110.9(2) . . ?
C21 C23 H23A 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 108.0 . . ?
C19 C24 C20 108.6(3) . . ?
C19 C24 H24A 110.0 . . ?
C20 C24 H24A 110.0 . . ?
C19 C24 H24B 110.0 . . ?
C20 C24 H24B 110.0 . . ?
H24A C24 H24B 108.4 . . ?
C20 C25 C21 109.7(2) . . ?
C20 C25 H25A 109.7 . . ?
C21 C25 H25A 109.7 . . ?
C20 C25 H25B 109.7 . . ?
C21 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C20 C26 C18 111.1(2) . . ?
C20 C26 H26A 109.4 . . ?
C18 C26 H26A 109.4 . . ?
C20 C26 H26B 109.4 . . ?
C18 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C19 C27 C21 108.8(2) . . ?
C19 C27 H27A 109.9 . . ?
C21 C27 H27A 109.9 . . ?
C19 C27 H27B 109.9 . . ?
C21 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
O2 C28 C33 119.7(2) . . ?
O2 C28 C29 118.4(2) . . ?
C33 C28 C29 121.9(2) . . ?
C30 C29 C28 116.8(2) . . ?
C30 C29 C34 119.9(2) . . ?
C28 C29 C34 123.2(2) . . ?
C31 C30 C29 122.7(2) . . ?
C31 C30 H30A 118.6 . . ?
C29 C30 H30A 118.6 . . ?
C32 C31 C30 118.3(2) . . ?
C32 C31 C44 121.3(2) . . ?
C30 C31 C44 120.3(2) . . ?
C31 C32 C33 123.2(2) . . ?
C31 C32 H32A 118.4 . . ?
C33 C32 H32A 118.4 . . ?
C32 C33 C28 116.3(2) . . ?
C32 C33 C45 116.8(2) . . ?
C28 C33 C45 126.7(2) . . ?
C29 C34 C42 113.0(2) . . ?
C29 C34 C38 110.2(2) . . ?
C42 C34 C38 109.4(2) . . ?
C29 C34 C39 110.8(2) . . ?
C42 C34 C39 106.4(2) . . ?
C38 C34 C39 106.8(2) . . ?
C40 C35 C43 109.2(3) . . ?
C40 C35 C38 109.9(2) . . ?
C43 C35 C38 109.4(2) . . ?
C40 C35 H35A 109.4 . . ?
C43 C35 H35A 109.4 . . ?
C38 C35 H35A 109.4 . . ?
C40 C36 C41 108.9(3) . . ?
C40 C36 C42 110.1(2) . . ?
C41 C36 C42 109.1(3) . . ?
C40 C36 H36A 109.6 . . ?
C41 C36 H36A 109.6 . . ?
C42 C36 H36A 109.6 . . ?
C41 C37 C39 109.5(3) . . ?
C41 C37 C43 110.5(3) . . ?
C39 C37 C43 109.9(3) . . ?
C41 C37 H37A 109.0 . . ?
C39 C37 H37A 109.0 . . ?
C43 C37 H37A 109.0 . . ?
C35 C38 C34 111.0(2) . . ?
C35 C38 H38A 109.4 . . ?
C34 C38 H38A 109.4 . . ?
C35 C38 H38B 109.4 . . ?
C34 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C37 C39 C34 111.6(2) . . ?
C37 C39 H39A 109.3 . . ?
C34 C39 H39A 109.3 . . ?
C37 C39 H39B 109.3 . . ?
C34 C39 H39B 109.3 . . ?
H39A C39 H39B 108.0 . . ?
C35 C40 C36 110.3(3) . . ?
C35 C40 H40A 109.6 . . ?
C36 C40 H40A 109.6 . . ?
C35 C40 H40B 109.6 . . ?
C36 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C37 C41 C36 108.9(3) . . ?
C37 C41 H41A 109.9 . . ?
C36 C41 H41A 109.9 . . ?
C37 C41 H41B 109.9 . . ?
C36 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
C36 C42 C34 110.9(2) . . ?
C36 C42 H42A 109.5 . . ?
C34 C42 H42A 109.5 . . ?
C36 C42 H42B 109.5 . . ?
C34 C42 H42B 109.5 . . ?
H42A C42 H42B 108.1 . . ?
C37 C43 C35 108.5(3) . . ?
C37 C43 H43A 110.0 . . ?
C35 C43 H43A 110.0 . . ?
C37 C43 H43B 110.0 . . ?
C35 C43 H43B 110.0 . . ?
H43A C43 H43B 108.4 . . ?
C31 C44 H44A 109.5 . . ?
C31 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C31 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C53 C45 C50 107.7(2) . . ?
C53 C45 C33 107.6(2) . . ?
C50 C45 C33 116.1(2) . . ?
C53 C45 C49 108.5(2) . . ?
C50 C45 C49 106.2(2) . . ?
C33 C45 C49 110.5(2) . . ?
C54 C46 C51 110.2(3) . . ?
C54 C46 C49 108.5(3) . . ?
C51 C46 C49 109.6(3) . . ?
C54 C46 H46A 109.5 . . ?
C51 C46 H46A 109.5 . . ?
C49 C46 H46A 109.5 . . ?
C51 C47 C52 109.3(3) . . ?
C51 C47 C53 108.7(3) . . ?
C52 C47 C53 108.1(2) . . ?
C51 C47 H47A 110.2 . . ?
C52 C47 H47A 110.2 . . ?
C53 C47 H47A 110.2 . . ?
C54 C48 C52 111.1(3) . . ?
C54 C48 C50 109.9(3) . . ?
C52 C48 C50 108.7(3) . . ?
C54 C48 H48A 109.0 . . ?
C52 C48 H48A 109.0 . . ?
C50 C48 H48A 109.0 . . ?
C46 C49 C45 110.9(3) . . ?
C46 C49 H49A 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C45 C49 H49B 109.5 . . ?
H49A C49 H49B 108.0 . . ?
C48 C50 C45 110.9(2) . . ?
C48 C50 H50A 109.5 . . ?
C45 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 108.0 . . ?
C47 C51 C46 110.7(3) . . ?
C47 C51 H51A 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
C48 C52 C47 109.6(3) . . ?
C48 C52 H52A 109.8 . . ?
C47 C52 H52A 109.8 . . ?
C48 C52 H52B 109.8 . . ?
C47 C52 H52B 109.8 . . ?
H52A C52 H52B 108.2 . . ?
C45 C53 C47 112.2(2) . . ?
C45 C53 H53A 109.2 . . ?
C47 C53 H53A 109.2 . . ?
C45 C53 H53B 109.2 . . ?
C47 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?
C48 C54 C46 109.3(3) . . ?
C48 C54 H54A 109.8 . . ?
C46 C54 H54A 109.8 . . ?
C48 C54 H54B 109.8 . . ?
C46 C54 H54B 109.8 . . ?
H54A C54 H54B 108.3 . . ?
O3 C55 C56 119.3(2) . . ?
O3 C55 C60 119.4(2) . . ?
C56 C55 C60 121.3(2) . . ?
C57 C56 C55 117.5(2) . . ?
C57 C56 C61 119.8(2) . . ?
C55 C56 C61 122.6(2) . . ?
C58 C57 C56 123.0(2) . . ?
C58 C57 H57A 118.5 . . ?
C56 C57 H57A 118.5 . . ?
C59 C58 C57 117.4(2) . . ?
C59 C58 C71 121.1(2) . . ?
C57 C58 C71 121.3(2) . . ?
C58 C59 C60 123.8(2) . . ?
C58 C59 H59A 118.1 . . ?
C60 C59 H59A 118.1 . . ?
C59 C60 C55 116.7(2) . . ?
C59 C60 C72 115.8(2) . . ?
C55 C60 C72 127.5(2) . . ?
C69 C61 C66 106.8(2) . . ?
C69 C61 C56 113.0(2) . . ?
C66 C61 C56 111.2(2) . . ?
C69 C61 C65 109.4(2) . . ?
C66 C61 C65 106.5(2) . . ?
C56 C61 C65 109.74(19) . . ?
C67 C62 C70 109.5(2) . . ?
C67 C62 C65 110.1(2) . . ?
C70 C62 C65 108.9(2) . . ?
C67 C62 H62A 109.4 . . ?
C70 C62 H62A 109.4 . . ?
C65 C62 H62A 109.4 . . ?
C67 C63 C68 108.9(2) . . ?
C67 C63 C69 110.0(2) . . ?
C68 C63 C69 109.2(2) . . ?
C67 C63 H63A 109.6 . . ?
C68 C63 H63A 109.6 . . ?
C69 C63 H63A 109.6 . . ?
C70 C64 C68 110.8(2) . . ?
C70 C64 C66 110.2(2) . . ?
C68 C64 C66 108.4(2) . . ?
C70 C64 H64A 109.1 . . ?
C68 C64 H64A 109.1 . . ?
C66 C64 H64A 109.1 . . ?
C62 C65 C61 111.1(2) . . ?
C62 C65 H65A 109.4 . . ?
C61 C65 H65A 109.4 . . ?
C62 C65 H65B 109.4 . . ?
C61 C65 H65B 109.4 . . ?
H65A C65 H65B 108.0 . . ?
C64 C66 C61 111.7(2) . . ?
C64 C66 H66A 109.3 . . ?
C61 C66 H66A 109.3 . . ?
C64 C66 H66B 109.3 . . ?
C61 C66 H66B 109.3 . . ?
H66A C66 H66B 107.9 . . ?
C63 C67 C62 110.0(2) . . ?
C63 C67 H67A 109.7 . . ?
C62 C67 H67A 109.7 . . ?
C63 C67 H67B 109.7 . . ?
C62 C67 H67B 109.7 . . ?
H67A C67 H67B 108.2 . . ?
C64 C68 C63 109.2(2) . . ?
C64 C68 H68A 109.8 . . ?
C63 C68 H68A 109.8 . . ?
C64 C68 H68B 109.8 . . ?
C63 C68 H68B 109.8 . . ?
H68A C68 H68B 108.3 . . ?
C63 C69 C61 111.1(2) . . ?
C63 C69 H69A 109.4 . . ?
C61 C69 H69A 109.4 . . ?
C63 C69 H69B 109.4 . . ?
C61 C69 H69B 109.4 . . ?
H69A C69 H69B 108.0 . . ?
C64 C70 C62 108.5(2) . . ?
C64 C70 H70A 110.0 . . ?
C62 C70 H70A 110.0 . . ?
C64 C70 H70B 110.0 . . ?
C62 C70 H70B 110.0 . . ?
H70A C70 H70B 108.4 . . ?
C58 C71 H71A 109.5 . . ?
C58 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C58 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C60 C72 C77 116.63(19) . . ?
C60 C72 C80 110.2(2) . . ?
C77 C72 C80 107.10(19) . . ?
C60 C72 C76 108.39(19) . . ?
C77 C72 C76 106.1(2) . . ?
C80 C72 C76 108.02(19) . . ?
C81 C73 C78 109.2(2) . . ?
C81 C73 C76 109.5(2) . . ?
C78 C73 C76 110.1(2) . . ?
C81 C73 H73A 109.4 . . ?
C78 C73 H73A 109.4 . . ?
C76 C73 H73A 109.4 . . ?
C78 C74 C80 109.1(2) . . ?
C78 C74 C79 109.5(2) . . ?
C80 C74 C79 110.0(2) . . ?
C78 C74 H74A 109.4 . . ?
C80 C74 H74A 109.4 . . ?
C79 C74 H74A 109.4 . . ?
C77 C75 C79 109.9(2) . . ?
C77 C75 C81 109.5(2) . . ?
C79 C75 C81 109.6(2) . . ?
C77 C75 H75A 109.3 . . ?
C79 C75 H75A 109.3 . . ?
C81 C75 H75A 109.3 . . ?
C73 C76 C72 111.3(2) . . ?
C73 C76 H76A 109.4 . . ?
C72 C76 H76A 109.4 . . ?
C73 C76 H76B 109.4 . . ?
C72 C76 H76B 109.4 . . ?
H76A C76 H76B 108.0 . . ?
C75 C77 C72 112.1(2) . . ?
C75 C77 H77A 109.2 . . ?
C72 C77 H77A 109.2 . . ?
C75 C77 H77B 109.2 . . ?
C72 C77 H77B 109.2 . . ?
H77A C77 H77B 107.9 . . ?
C74 C78 C73 109.8(2) . . ?
C74 C78 H78A 109.7 . . ?
C73 C78 H78A 109.7 . . ?
C74 C78 H78B 109.7 . . ?
C73 C78 H78B 109.7 . . ?
H78A C78 H78B 108.2 . . ?
C74 C79 C75 108.8(2) . . ?
C74 C79 H79A 109.9 . . ?
C75 C79 H79A 109.9 . . ?
C74 C79 H79B 109.9 . . ?
C75 C79 H79B 109.9 . . ?
H79A C79 H79B 108.3 . . ?
C74 C80 C72 111.9(2) . . ?
C74 C80 H80A 109.2 . . ?
C72 C80 H80A 109.2 . . ?
C74 C80 H80B 109.2 . . ?
C72 C80 H80B 109.2 . . ?
H80A C80 H80B 107.9 . . ?
C73 C81 C75 108.8(2) . . ?
C73 C81 H81A 109.9 . . ?
C75 C81 H81A 109.9 . . ?
C73 C81 H81B 109.9 . . ?
C75 C81 H81B 109.9 . . ?
H81A C81 H81B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 U1 O1 C1 -122.4(5) . . . . ?
O2 U1 O1 C1 -20.7(5) . . . . ?
O3 U1 O1 C1 137.7(5) . . . . ?
O4 U1 O2 C28 -135.3(5) . . . . ?
O3 U1 O2 C28 -33.6(5) . . . . ?
O1 U1 O2 C28 124.1(5) . . . . ?
U1 O1 C1 C2 -98.8(5) . . . . ?
U1 O1 C1 C6 79.6(6) . . . . ?
O1 C1 C2 C3 169.1(2) . . . . ?
C6 C1 C2 C3 -9.3(3) . . . . ?
O1 C1 C2 C7 -11.1(3) . . . . ?
C6 C1 C2 C7 170.5(2) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C7 C2 C3 C4 -179.3(2) . . . . ?
C2 C3 C4 C5 5.9(4) . . . . ?
C2 C3 C4 C17 -177.1(2) . . . . ?
C3 C4 C5 C6 -3.7(4) . . . . ?
C17 C4 C5 C6 179.3(2) . . . . ?
C4 C5 C6 C1 -4.6(4) . . . . ?
C4 C5 C6 C18 171.9(2) . . . . ?
O1 C1 C6 C5 -167.1(2) . . . . ?
C2 C1 C6 C5 11.2(3) . . . . ?
O1 C1 C6 C18 16.5(4) . . . . ?
C2 C1 C6 C18 -165.1(2) . . . . ?
C3 C2 C7 C11 127.5(2) . . . . ?
C1 C2 C7 C11 -52.3(3) . . . . ?
C3 C2 C7 C12 8.8(3) . . . . ?
C1 C2 C7 C12 -171.0(2) . . . . ?
C3 C2 C7 C15 -109.3(2) . . . . ?
C1 C2 C7 C15 70.9(3) . . . . ?
C13 C8 C11 C7 -57.9(3) . . . . ?
C16 C8 C11 C7 62.2(3) . . . . ?
C2 C7 C11 C8 -179.8(2) . . . . ?
C12 C7 C11 C8 -58.7(3) . . . . ?
C15 C7 C11 C8 55.6(3) . . . . ?
C16 C10 C12 C7 -59.6(3) . . . . ?
C14 C10 C12 C7 62.0(3) . . . . ?
C2 C7 C12 C10 178.9(2) . . . . ?
C11 C7 C12 C10 57.4(3) . . . . ?
C15 C7 C12 C10 -59.4(3) . . . . ?
C15 C9 C13 C8 -61.0(3) . . . . ?
C14 C9 C13 C8 59.7(3) . . . . ?
C11 C8 C13 C9 60.4(3) . . . . ?
C16 C8 C13 C9 -59.4(3) . . . . ?
C16 C10 C14 C9 61.1(3) . . . . ?
C12 C10 C14 C9 -60.1(3) . . . . ?
C13 C9 C14 C10 -59.7(3) . . . . ?
C15 C9 C14 C10 60.5(3) . . . . ?
C13 C9 C15 C7 59.2(3) . . . . ?
C14 C9 C15 C7 -61.2(3) . . . . ?
C2 C7 C15 C9 179.3(2) . . . . ?
C11 C7 C15 C9 -56.4(3) . . . . ?
C12 C7 C15 C9 58.3(3) . . . . ?
C12 C10 C16 C8 59.5(3) . . . . ?
C14 C10 C16 C8 -61.0(3) . . . . ?
C13 C8 C16 C10 59.3(3) . . . . ?
C11 C8 C16 C10 -60.8(3) . . . . ?
C5 C6 C18 C23 111.7(3) . . . . ?
C1 C6 C18 C23 -72.1(3) . . . . ?
C5 C6 C18 C26 -126.1(2) . . . . ?
C1 C6 C18 C26 50.1(3) . . . . ?
C5 C6 C18 C22 -8.1(3) . . . . ?
C1 C6 C18 C22 168.1(2) . . . . ?
C24 C19 C22 C18 60.3(4) . . . . ?
C27 C19 C22 C18 -61.3(4) . . . . ?
C6 C18 C22 C19 -177.3(3) . . . . ?
C23 C18 C22 C19 59.0(3) . . . . ?
C26 C18 C22 C19 -57.4(3) . . . . ?
C25 C21 C23 C18 -58.8(3) . . . . ?
C27 C21 C23 C18 60.8(3) . . . . ?
C6 C18 C23 C21 179.9(2) . . . . ?
C26 C18 C23 C21 56.9(3) . . . . ?
C22 C18 C23 C21 -58.3(3) . . . . ?
C27 C19 C24 C20 60.6(3) . . . . ?
C22 C19 C24 C20 -60.2(3) . . . . ?
C25 C20 C24 C19 -59.8(3) . . . . ?
C26 C20 C24 C19 60.4(3) . . . . ?
C24 C20 C25 C21 60.6(3) . . . . ?
C26 C20 C25 C21 -59.7(3) . . . . ?
C27 C21 C25 C20 -60.4(3) . . . . ?
C23 C21 C25 C20 59.5(3) . . . . ?
C25 C20 C26 C18 59.4(3) . . . . ?
C24 C20 C26 C18 -60.7(3) . . . . ?
C6 C18 C26 C20 177.5(2) . . . . ?
C23 C18 C26 C20 -57.5(3) . . . . ?
C22 C18 C26 C20 57.6(3) . . . . ?
C24 C19 C27 C21 -60.8(3) . . . . ?
C22 C19 C27 C21 60.5(4) . . . . ?
C25 C21 C27 C19 59.9(3) . . . . ?
C23 C21 C27 C19 -60.5(4) . . . . ?
U1 O2 C28 C33 -83.3(6) . . . . ?
U1 O2 C28 C29 94.7(5) . . . . ?
O2 C28 C29 C30 -169.1(2) . . . . ?
C33 C28 C29 C30 8.9(4) . . . . ?
O2 C28 C29 C34 14.1(4) . . . . ?
C33 C28 C29 C34 -167.8(2) . . . . ?
C28 C29 C30 C31 -2.4(4) . . . . ?
C34 C29 C30 C31 174.4(2) . . . . ?
C29 C30 C31 C32 -4.0(4) . . . . ?
C29 C30 C31 C44 179.5(3) . . . . ?
C30 C31 C32 C33 4.3(4) . . . . ?
C44 C31 C32 C33 -179.2(3) . . . . ?
C31 C32 C33 C28 1.8(4) . . . . ?
C31 C32 C33 C45 -173.7(2) . . . . ?
O2 C28 C33 C32 169.4(2) . . . . ?
C29 C28 C33 C32 -8.6(4) . . . . ?
O2 C28 C33 C45 -15.5(4) . . . . ?
C29 C28 C33 C45 166.5(2) . . . . ?
C30 C29 C34 C42 112.3(3) . . . . ?
C28 C29 C34 C42 -71.0(3) . . . . ?
C30 C29 C34 C38 -125.0(2) . . . . ?
C28 C29 C34 C38 51.7(3) . . . . ?
C30 C29 C34 C39 -7.0(3) . . . . ?
C28 C29 C34 C39 169.6(2) . . . . ?
C40 C35 C38 C34 58.5(3) . . . . ?
C43 C35 C38 C34 -61.3(3) . . . . ?
C29 C34 C38 C35 178.7(2) . . . . ?
C42 C34 C38 C35 -56.4(3) . . . . ?
C39 C34 C38 C35 58.3(3) . . . . ?
C41 C37 C39 C34 -61.0(3) . . . . ?
C43 C37 C39 C34 60.6(3) . . . . ?
C29 C34 C39 C37 -178.0(2) . . . . ?
C42 C34 C39 C37 58.7(3) . . . . ?
C38 C34 C39 C37 -58.0(3) . . . . ?
C43 C35 C40 C36 60.5(3) . . . . ?
C38 C35 C40 C36 -59.5(3) . . . . ?
C41 C36 C40 C35 -60.2(3) . . . . ?
C42 C36 C40 C35 59.4(3) . . . . ?
C39 C37 C41 C36 60.4(4) . . . . ?
C43 C37 C41 C36 -60.8(3) . . . . ?
C40 C36 C41 C37 59.5(3) . . . . ?
C42 C36 C41 C37 -60.8(4) . . . . ?
C40 C36 C42 C34 -57.9(3) . . . . ?
C41 C36 C42 C34 61.6(4) . . . . ?
C29 C34 C42 C36 179.2(2) . . . . ?
C38 C34 C42 C36 56.1(3) . . . . ?
C39 C34 C42 C36 -58.9(3) . . . . ?
C41 C37 C43 C35 60.7(3) . . . . ?
C39 C37 C43 C35 -60.3(4) . . . . ?
C40 C35 C43 C37 -59.7(3) . . . . ?
C38 C35 C43 C37 60.6(4) . . . . ?
C32 C33 C45 C53 74.7(3) . . . . ?
C28 C33 C45 C53 -100.3(3) . . . . ?
C32 C33 C45 C50 -164.6(2) . . . . ?
C28 C33 C45 C50 20.4(4) . . . . ?
C32 C33 C45 C49 -43.6(3) . . . . ?
C28 C33 C45 C49 141.3(3) . . . . ?
C54 C46 C49 C45 62.4(4) . . . . ?
C51 C46 C49 C45 -58.0(3) . . . . ?
C53 C45 C49 C46 56.0(3) . . . . ?
C50 C45 C49 C46 -59.5(3) . . . . ?
C33 C45 C49 C46 173.8(2) . . . . ?
C54 C48 C50 C45 -60.4(4) . . . . ?
C52 C48 C50 C45 61.4(4) . . . . ?
C53 C45 C50 C48 -58.2(3) . . . . ?
C33 C45 C50 C48 -178.8(3) . . . . ?
C49 C45 C50 C48 57.9(3) . . . . ?
C52 C47 C51 C46 57.9(3) . . . . ?
C53 C47 C51 C46 -59.8(3) . . . . ?
C54 C46 C51 C47 -58.9(3) . . . . ?
C49 C46 C51 C47 60.4(3) . . . . ?
C54 C48 C52 C47 59.1(3) . . . . ?
C50 C48 C52 C47 -62.0(3) . . . . ?
C51 C47 C52 C48 -57.7(3) . . . . ?
C53 C47 C52 C48 60.4(4) . . . . ?
C50 C45 C53 C47 57.7(3) . . . . ?
C33 C45 C53 C47 -176.4(2) . . . . ?
C49 C45 C53 C47 -56.8(3) . . . . ?
C51 C47 C53 C45 59.2(3) . . . . ?
C52 C47 C53 C45 -59.3(4) . . . . ?
C52 C48 C54 C46 -59.4(4) . . . . ?
C50 C48 C54 C46 61.0(4) . . . . ?
C51 C46 C54 C48 58.4(4) . . . . ?
C49 C46 C54 C48 -61.6(4) . . . . ?
O3 C55 C56 C57 -172.2(2) . . . . ?
C60 C55 C56 C57 6.1(3) . . . . ?
O3 C55 C56 C61 11.2(3) . . . . ?
C60 C55 C56 C61 -170.5(2) . . . . ?
C55 C56 C57 C58 -2.8(4) . . . . ?
C61 C56 C57 C58 173.9(2) . . . . ?
C56 C57 C58 C59 -2.1(4) . . . . ?
C56 C57 C58 C71 -178.6(2) . . . . ?
C57 C58 C59 C60 3.9(4) . . . . ?
C71 C58 C59 C60 -179.6(2) . . . . ?
C58 C59 C60 C55 -0.7(4) . . . . ?
C58 C59 C60 C72 -178.2(2) . . . . ?
O3 C55 C60 C59 173.9(2) . . . . ?
C56 C55 C60 C59 -4.5(3) . . . . ?
O3 C55 C60 C72 -8.9(4) . . . . ?
C56 C55 C60 C72 172.8(2) . . . . ?
C57 C56 C61 C69 117.7(2) . . . . ?
C55 C56 C61 C69 -65.7(3) . . . . ?
C57 C56 C61 C66 -2.3(3) . . . . ?
C55 C56 C61 C66 174.2(2) . . . . ?
C57 C56 C61 C65 -119.9(2) . . . . ?
C55 C56 C61 C65 56.7(3) . . . . ?
C67 C62 C65 C61 57.8(3) . . . . ?
C70 C62 C65 C61 -62.3(3) . . . . ?
C69 C61 C65 C62 -56.0(3) . . . . ?
C66 C61 C65 C62 59.0(3) . . . . ?
C56 C61 C65 C62 179.5(2) . . . . ?
C70 C64 C66 C61 60.0(3) . . . . ?
C68 C64 C66 C61 -61.3(3) . . . . ?
C69 C61 C66 C64 59.1(3) . . . . ?
C56 C61 C66 C64 -177.2(2) . . . . ?
C65 C61 C66 C64 -57.7(3) . . . . ?
C68 C63 C67 C62 -60.1(3) . . . . ?
C69 C63 C67 C62 59.7(3) . . . . ?
C70 C62 C67 C63 60.5(3) . . . . ?
C65 C62 C67 C63 -59.2(3) . . . . ?
C70 C64 C68 C63 -60.3(3) . . . . ?
C66 C64 C68 C63 60.7(3) . . . . ?
C67 C63 C68 C64 59.3(3) . . . . ?
C69 C63 C68 C64 -60.9(3) . . . . ?
C67 C63 C69 C61 -58.8(3) . . . . ?
C68 C63 C69 C61 60.7(3) . . . . ?
C66 C61 C69 C63 -58.4(3) . . . . ?
C56 C61 C69 C63 179.1(2) . . . . ?
C65 C61 C69 C63 56.5(3) . . . . ?
C68 C64 C70 C62 60.0(3) . . . . ?
C66 C64 C70 C62 -60.0(3) . . . . ?
C67 C62 C70 C64 -59.5(3) . . . . ?
C65 C62 C70 C64 60.9(3) . . . . ?
C59 C60 C72 C77 -176.0(2) . . . . ?
C55 C60 C72 C77 6.7(3) . . . . ?
C59 C60 C72 C80 -53.7(3) . . . . ?
C55 C60 C72 C80 129.0(2) . . . . ?
C59 C60 C72 C76 64.3(3) . . . . ?
C55 C60 C72 C76 -112.9(3) . . . . ?
C81 C73 C76 C72 -61.5(3) . . . . ?
C78 C73 C76 C72 58.5(3) . . . . ?
C60 C72 C76 C73 -175.4(2) . . . . ?
C77 C72 C76 C73 58.6(3) . . . . ?
C80 C72 C76 C73 -56.0(3) . . . . ?
C79 C75 C77 C72 -59.9(3) . . . . ?
C81 C75 C77 C72 60.6(3) . . . . ?
C60 C72 C77 C75 -179.3(2) . . . . ?
C80 C72 C77 C75 56.7(3) . . . . ?
C76 C72 C77 C75 -58.5(2) . . . . ?
C80 C74 C78 C73 60.1(3) . . . . ?
C79 C74 C78 C73 -60.3(3) . . . . ?
C81 C73 C78 C74 60.4(3) . . . . ?
C76 C73 C78 C74 -59.8(3) . . . . ?
C78 C74 C79 C75 60.1(3) . . . . ?
C80 C74 C79 C75 -59.8(3) . . . . ?
C77 C75 C79 C74 59.6(3) . . . . ?
C81 C75 C79 C74 -60.8(3) . . . . ?
C78 C74 C80 C72 -60.0(3) . . . . ?
C79 C74 C80 C72 60.1(3) . . . . ?
C60 C72 C80 C74 175.44(19) . . . . ?
C77 C72 C80 C74 -56.8(2) . . . . ?
C76 C72 C80 C74 57.2(3) . . . . ?
C78 C73 C81 C75 -60.4(3) . . . . ?
C76 C73 C81 C75 60.2(3) . . . . ?
C77 C75 C81 C73 -59.6(3) . . . . ?
C79 C75 C81 C73 61.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        29.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.100



# start Validation Reply Form
_vrf_PLAT250_hsl1302             
;
PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor ....        4.1 Note  
RESPONSE: Large U3/U1 ratio is observed basically for the solvent molecules
that were heavily disordered in this crystal structure.
;
_vrf_PLAT910_cjh1304             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min)          16 Note  
RESPONSE: The data collection strategy used was intended to collect fully 
complete data to 2TH= 59deg. Please refer to the completeness statistics.
;

# end Validation Reply Form


#===END OF ALL DATA


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'benzene, n-hexane'
_chemical_properties_physical    Air-sensitive,Heat-sensitive
