# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_compound7
_audit_block_doi                 10.5517/ccdc.csd.cc1nbcgt
_database_code_depnum_ccdc_archive 'CCDC 1529306'
_audit_update_record             
;
2017-01-24 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H62 N2 U'
_chemical_formula_sum            'C49 H62 N2 U'
_chemical_formula_weight         917.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.997(15)
_cell_length_b                   12.383(17)
_cell_length_c                   15.72(2)
_cell_angle_alpha                91.91(2)
_cell_angle_beta                 90.78(2)
_cell_angle_gamma                97.89(2)
_cell_volume                     2119(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3023
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      21.69

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_F_000             924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.864
_shelx_estimated_absorpt_T_min   0.699
_shelx_estimated_absorpt_T_max   0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13378
_diffrn_reflns_av_unetI/netI     0.1594
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.661
_diffrn_reflns_theta_max         27.806
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             9523
_reflns_number_gt                6173
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0917P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9523
_refine_ls_number_parameters     483
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0678
_refine_ls_wR_factor_ref         0.1836
_refine_ls_wR_factor_gt          0.1586
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_restrained_S_all      0.950
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3454(10) 0.1969(9) 0.9059(7) 0.034(2) Uani 1 1 d . . . . .
C2 C 0.4546(9) 0.2023(9) 0.8592(7) 0.036(3) Uani 1 1 d . . . . .
H2 H 0.4771 0.1432 0.8256 0.043 Uiso 1 1 calc R U . . .
C3 C 0.5263(9) 0.3052(9) 0.8680(7) 0.032(2) Uani 1 1 d . . . . .
C4 C 0.4562(10) 0.3686(9) 0.9181(7) 0.036(3) Uani 1 1 d . . . . .
H4 H 0.4781 0.4440 0.9324 0.043 Uiso 1 1 calc R U . . .
C5 C 0.3486(10) 0.3036(9) 0.9438(6) 0.032(2) Uani 1 1 d . . . . .
H5 H 0.2883 0.3269 0.9802 0.039 Uiso 1 1 calc R U . . .
C6 C 0.2646(12) 0.0956(10) 0.9332(8) 0.048(3) Uani 1 1 d . . . . .
C7 C 0.1349(14) 0.1197(16) 0.9503(16) 0.123(10) Uani 1 1 d . . . . .
H7A H 0.1384 0.1837 0.9892 0.185 Uiso 1 1 calc R U . . .
H7B H 0.0877 0.0566 0.9762 0.185 Uiso 1 1 calc R U . . .
H7C H 0.0951 0.1343 0.8966 0.185 Uiso 1 1 calc R U . . .
C8 C 0.2601(18) 0.0021(11) 0.8693(10) 0.087(5) Uani 1 1 d . U . . .
H8A H 0.2145 0.0180 0.8184 0.130 Uiso 1 1 calc R U . . .
H8B H 0.2190 -0.0646 0.8941 0.130 Uiso 1 1 calc R U . . .
H8C H 0.3439 -0.0083 0.8539 0.130 Uiso 1 1 calc R U . . .
C9 C 0.3215(16) 0.0606(13) 1.0165(10) 0.083(5) Uani 1 1 d . . . . .
H9A H 0.4046 0.0438 1.0057 0.124 Uiso 1 1 calc R U . . .
H9B H 0.2708 -0.0043 1.0370 0.124 Uiso 1 1 calc R U . . .
H9C H 0.3253 0.1200 1.0596 0.124 Uiso 1 1 calc R U . . .
C10 C 0.6634(9) 0.3298(10) 0.8503(7) 0.039(3) Uani 1 1 d . . . . .
C11 C 0.7324(10) 0.2574(11) 0.9093(8) 0.049(3) Uani 1 1 d . . . . .
H11A H 0.7092 0.2688 0.9685 0.073 Uiso 1 1 calc R U . . .
H11B H 0.8212 0.2777 0.9041 0.073 Uiso 1 1 calc R U . . .
H11C H 0.7099 0.1803 0.8920 0.073 Uiso 1 1 calc R U . . .
C12 C 0.7126(11) 0.4506(10) 0.8745(9) 0.052(3) Uani 1 1 d . . . . .
H12A H 0.6718 0.4986 0.8387 0.079 Uiso 1 1 calc R U . . .
H12B H 0.8013 0.4637 0.8657 0.079 Uiso 1 1 calc R U . . .
H12C H 0.6956 0.4657 0.9344 0.079 Uiso 1 1 calc R U . . .
C13 C 0.6939(10) 0.3016(11) 0.7564(8) 0.049(3) Uani 1 1 d . . . . .
H13A H 0.6734 0.2229 0.7450 0.073 Uiso 1 1 calc R U . . .
H13B H 0.7817 0.3235 0.7471 0.073 Uiso 1 1 calc R U . . .
H13C H 0.6459 0.3408 0.7178 0.073 Uiso 1 1 calc R U . . .
C14 C 0.3910(10) 0.5514(9) 0.7226(7) 0.034(3) Uani 1 1 d . . . . .
C15 C 0.2842(9) 0.5132(8) 0.6723(6) 0.028(2) Uani 1 1 d . . . . .
H15 H 0.2074 0.5396 0.6768 0.034 Uiso 1 1 calc R U . . .
C16 C 0.3106(9) 0.4298(8) 0.6146(7) 0.033(3) Uani 1 1 d . . . . .
C17 C 0.4339(9) 0.4105(8) 0.6346(7) 0.031(2) Uani 1 1 d . . . . .
H17 H 0.4758 0.3568 0.6079 0.037 Uiso 1 1 calc R U . . .
C18 C 0.4813(10) 0.4838(9) 0.7000(7) 0.034(3) Uani 1 1 d . . . . .
H18 H 0.5608 0.4879 0.7253 0.041 Uiso 1 1 calc R U . . .
C19 C 0.4135(11) 0.6598(10) 0.7800(7) 0.044(3) Uani 1 1 d . . . . .
C20 C 0.4128(13) 0.6378(11) 0.8744(8) 0.056(4) Uani 1 1 d . . . . .
H20A H 0.4842 0.6024 0.8892 0.084 Uiso 1 1 calc R U . . .
H20B H 0.3374 0.5899 0.8877 0.084 Uiso 1 1 calc R U . . .
H20C H 0.4162 0.7069 0.9072 0.084 Uiso 1 1 calc R U . . .
C21 C 0.5362(15) 0.7199(11) 0.7552(10) 0.079(5) Uani 1 1 d . . . . .
H21A H 0.5498 0.7916 0.7847 0.119 Uiso 1 1 calc R U . . .
H21B H 0.5368 0.7292 0.6935 0.119 Uiso 1 1 calc R U . . .
H21C H 0.6017 0.6778 0.7713 0.119 Uiso 1 1 calc R U . . .
C22 C 0.3119(14) 0.7294(10) 0.7623(9) 0.060(4) Uani 1 1 d . . . . .
H22A H 0.2325 0.6895 0.7777 0.091 Uiso 1 1 calc R U . . .
H22B H 0.3104 0.7453 0.7016 0.091 Uiso 1 1 calc R U . . .
H22C H 0.3277 0.7979 0.7961 0.091 Uiso 1 1 calc R U . . .
C23 C 0.2347(10) 0.3920(9) 0.5336(7) 0.033(2) Uani 1 1 d . . . . .
C24 C 0.2659(12) 0.4773(10) 0.4690(8) 0.049(3) Uani 1 1 d . . . . .
H24A H 0.2615 0.5496 0.4952 0.074 Uiso 1 1 calc R U . . .
H24B H 0.2075 0.4641 0.4210 0.074 Uiso 1 1 calc R U . . .
H24C H 0.3492 0.4740 0.4487 0.074 Uiso 1 1 calc R U . . .
C25 C 0.2657(19) 0.2832(12) 0.4965(9) 0.090(6) Uani 1 1 d . . . . .
H25A H 0.2018 0.2525 0.4550 0.136 Uiso 1 1 calc R U . . .
H25B H 0.2700 0.2322 0.5425 0.136 Uiso 1 1 calc R U . . .
H25C H 0.3450 0.2953 0.4683 0.136 Uiso 1 1 calc R U . . .
C26 C 0.0975(12) 0.3855(16) 0.5480(9) 0.086(6) Uani 1 1 d . . . . .
H26A H 0.0817 0.4479 0.5842 0.129 Uiso 1 1 calc R U . . .
H26B H 0.0680 0.3176 0.5760 0.129 Uiso 1 1 calc R U . . .
H26C H 0.0545 0.3869 0.4932 0.129 Uiso 1 1 calc R U . . .
C27 C 0.1097(9) 0.4111(9) 0.8512(8) 0.036(3) Uani 1 1 d . . . . .
H27 H 0.1644 0.4078 0.8980 0.044 Uiso 1 1 calc R U . . .
C28 C 0.0804(9) 0.3182(9) 0.7982(7) 0.031(2) Uani 1 1 d . . . . .
C29 C 0.0924(9) 0.2399(9) 0.7485(7) 0.032(2) Uani 1 1 d . . . . .
C30 C 0.0702(10) 0.1410(9) 0.7000(6) 0.033(3) Uani 1 1 d . . . . .
C31 C 0.0606(9) 0.5129(9) 0.8385(7) 0.032(2) Uani 1 1 d . . . . .
C32 C 0.0692(11) 0.5923(10) 0.9048(8) 0.047(3) Uani 1 1 d . . . . .
H32 H 0.1076 0.5786 0.9571 0.056 Uiso 1 1 calc R U . . .
C33 C 0.0225(13) 0.6923(11) 0.8960(10) 0.060(4) Uani 1 1 d . . . . .
H33 H 0.0303 0.7447 0.9420 0.072 Uiso 1 1 calc R U . . .
C34 C -0.0352(13) 0.7144(11) 0.8199(10) 0.058(4) Uani 1 1 d . . . . .
H34 H -0.0669 0.7813 0.8131 0.070 Uiso 1 1 calc R U . . .
C35 C -0.0447(12) 0.6354(12) 0.7545(9) 0.056(4) Uani 1 1 d . . . . .
H35 H -0.0838 0.6485 0.7023 0.067 Uiso 1 1 calc R U . . .
C36 C 0.0027(10) 0.5359(9) 0.7639(8) 0.041(3) Uani 1 1 d . . . . .
H36 H -0.0054 0.4836 0.7178 0.049 Uiso 1 1 calc R U . . .
C37 C -0.0567(10) 0.0791(9) 0.6932(7) 0.034(3) Uani 1 1 d . . . . .
C38 C -0.1293(10) 0.0646(10) 0.7625(7) 0.043(3) Uani 1 1 d . . . . .
H38 H -0.0986 0.0932 0.8166 0.052 Uiso 1 1 calc R U . . .
C39 C -0.2503(11) 0.0074(11) 0.7549(8) 0.049(3) Uani 1 1 d . . . . .
H39 H -0.2999 -0.0015 0.8038 0.059 Uiso 1 1 calc R U . . .
C40 C -0.2955(11) -0.0346(10) 0.6782(8) 0.045(3) Uani 1 1 d . . . . .
H40 H -0.3766 -0.0726 0.6733 0.053 Uiso 1 1 calc R U . . .
C41 C -0.2232(11) -0.0218(9) 0.6079(8) 0.042(3) Uani 1 1 d . . . . .
H41 H -0.2541 -0.0517 0.5542 0.050 Uiso 1 1 calc R U . . .
C42 C -0.1072(10) 0.0335(9) 0.6144(7) 0.039(3) Uani 1 1 d . . . . .
H42 H -0.0588 0.0416 0.5648 0.047 Uiso 1 1 calc R U . . .
C43 C 0.1747(9) 0.0990(8) 0.6713(6) 0.028(2) Uani 1 1 d . . . . .
C44 C 0.1750(9) -0.0043(8) 0.6300(7) 0.029(2) Uani 1 1 d . . . . .
H44 H 0.0987 -0.0498 0.6207 0.035 Uiso 1 1 calc R U . . .
C45 C 0.2821(9) -0.0430(9) 0.6021(6) 0.030(2) Uani 1 1 d . . . . .
C46 C 0.3923(10) 0.0291(9) 0.6140(6) 0.034(3) Uani 1 1 d . . . . .
H46 H 0.4677 0.0091 0.5942 0.041 Uiso 1 1 calc R U . . .
C47 C 0.3892(9) 0.1285(9) 0.6547(7) 0.032(2) Uani 1 1 d . . . . .
H47 H 0.4652 0.1749 0.6620 0.038 Uiso 1 1 calc R U . . .
C48 C 0.1618(11) -0.2201(10) 0.5549(9) 0.049(3) Uani 1 1 d . . . . .
H48A H 0.1261 -0.2342 0.6109 0.073 Uiso 1 1 calc R U . . .
H48B H 0.1768 -0.2891 0.5274 0.073 Uiso 1 1 calc R U . . .
H48C H 0.1048 -0.1858 0.5196 0.073 Uiso 1 1 calc R U . . .
C49 C 0.3794(11) -0.1838(10) 0.5217(8) 0.047(3) Uani 1 1 d . . . . .
H49A H 0.3700 -0.1747 0.4604 0.071 Uiso 1 1 calc R U . . .
H49B H 0.3816 -0.2610 0.5326 0.071 Uiso 1 1 calc R U . . .
H49C H 0.4561 -0.1407 0.5425 0.071 Uiso 1 1 calc R U . . .
N1 N 0.2864(7) 0.1676(7) 0.6861(5) 0.0261(18) Uani 1 1 d . . . . .
N2 N 0.2776(8) -0.1473(8) 0.5652(6) 0.039(2) Uani 1 1 d . . . . .
U1 U 0.31285(3) 0.33647(3) 0.77368(2) 0.02565(13) Uani 1 1 d . . . . .


_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
C1 C2 1.411(14) . ?
C1 C5 1.427(15) . ?
C1 C6 1.513(16) . ?
C1 U1 2.797(11) . ?
C2 C3 1.404(15) . ?
C2 U1 2.792(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(15) . ?
C3 C10 1.528(14) . ?
C3 U1 2.838(11) . ?
C4 C5 1.409(15) . ?
C4 U1 2.732(11) . ?
C4 H4 0.9500 . ?
C5 U1 2.749(11) . ?
C5 H5 0.9500 . ?
C6 C8 1.50(2) . ?
C6 C7 1.523(19) . ?
C6 C9 1.544(19) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.552(17) . ?
C10 C13 1.557(16) . ?
C10 C11 1.570(17) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.423(14) . ?
C14 C18 1.425(16) . ?
C14 C19 1.580(15) . ?
C14 U1 2.829(11) . ?
C15 C16 1.414(13) . ?
C15 U1 2.800(11) . ?
C15 H15 0.9500 . ?
C16 C17 1.442(15) . ?
C16 C23 1.536(15) . ?
C16 U1 2.792(12) . ?
C17 C18 1.394(14) . ?
C17 U1 2.695(10) . ?
C17 H17 0.9500 . ?
C18 U1 2.715(10) . ?
C18 H18 0.9500 . ?
C19 C21 1.512(17) . ?
C19 C20 1.518(16) . ?
C19 C22 1.530(18) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.499(15) . ?
C23 C26 1.519(18) . ?
C23 C25 1.533(18) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.396(14) . ?
C27 C31 1.456(15) . ?
C27 U1 2.811(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.248(15) . ?
C28 U1 2.570(11) . ?
C29 C30 1.410(15) . ?
C29 U1 2.572(10) . ?
C30 C43 1.400(15) . ?
C30 C37 1.497(14) . ?
C31 C36 1.384(16) . ?
C31 C32 1.402(15) . ?
C32 C33 1.415(18) . ?
C32 H32 0.9500 . ?
C33 C34 1.40(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(19) . ?
C34 H34 0.9500 . ?
C35 C36 1.413(18) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.362(14) . ?
C37 C42 1.417(15) . ?
C38 C39 1.420(15) . ?
C38 H38 0.9500 . ?
C39 C40 1.357(17) . ?
C39 H39 0.9500 . ?
C40 C41 1.372(17) . ?
C40 H40 0.9500 . ?
C41 C42 1.363(15) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 N1 1.406(12) . ?
C43 C44 1.416(14) . ?
C44 C45 1.401(14) . ?
C44 H44 0.9500 . ?
C45 N2 1.392(13) . ?
C45 C46 1.410(14) . ?
C46 C47 1.373(15) . ?
C46 H46 0.9500 . ?
C47 N1 1.381(13) . ?
C47 H47 0.9500 . ?
C48 N2 1.460(14) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 N2 1.437(14) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
N1 U1 2.445(8) . ?

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
C2 C1 C5 104.5(9) . . ?
C2 C1 C6 127.5(10) . . ?
C5 C1 C6 125.5(10) . . ?
C2 C1 U1 75.2(6) . . ?
C5 C1 U1 73.3(6) . . ?
C6 C1 U1 130.2(8) . . ?
C3 C2 C1 112.2(10) . . ?
C3 C2 U1 77.4(7) . . ?
C1 C2 U1 75.5(6) . . ?
C3 C2 H2 123.9 . . ?
C1 C2 H2 123.9 . . ?
U1 C2 H2 114.8 . . ?
C4 C3 C2 104.9(10) . . ?
C4 C3 C10 127.0(10) . . ?
C2 C3 C10 125.7(10) . . ?
C4 C3 U1 71.3(6) . . ?
C2 C3 U1 73.8(6) . . ?
C10 C3 U1 132.8(7) . . ?
C3 C4 C5 109.7(10) . . ?
C3 C4 U1 79.6(6) . . ?
C5 C4 U1 75.8(6) . . ?
C3 C4 H4 125.1 . . ?
C5 C4 H4 125.1 . . ?
U1 C4 H4 111.7 . . ?
C4 C5 C1 108.5(9) . . ?
C4 C5 U1 74.4(6) . . ?
C1 C5 U1 76.9(6) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
U1 C5 H5 115.0 . . ?
C8 C6 C1 112.7(11) . . ?
C8 C6 C7 109.6(15) . . ?
C1 C6 C7 110.8(11) . . ?
C8 C6 C9 107.6(13) . . ?
C1 C6 C9 106.9(11) . . ?
C7 C6 C9 109.0(13) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 C12 110.7(10) . . ?
C3 C10 C13 112.6(9) . . ?
C12 C10 C13 110.8(10) . . ?
C3 C10 C11 107.8(9) . . ?
C12 C10 C11 107.0(9) . . ?
C13 C10 C11 107.8(10) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C18 106.7(9) . . ?
C15 C14 C19 126.5(11) . . ?
C18 C14 C19 126.0(9) . . ?
C15 C14 U1 74.2(6) . . ?
C18 C14 U1 70.7(6) . . ?
C19 C14 U1 128.1(7) . . ?
C16 C15 C14 109.3(10) . . ?
C16 C15 U1 75.0(6) . . ?
C14 C15 U1 76.5(6) . . ?
C16 C15 H15 125.3 . . ?
C14 C15 H15 125.3 . . ?
U1 C15 H15 115.2 . . ?
C15 C16 C17 106.4(9) . . ?
C15 C16 C23 124.6(10) . . ?
C17 C16 C23 127.2(9) . . ?
C15 C16 U1 75.7(6) . . ?
C17 C16 U1 71.1(6) . . ?
C23 C16 U1 130.3(6) . . ?
C18 C17 C16 108.5(9) . . ?
C18 C17 U1 75.8(6) . . ?
C16 C17 U1 78.5(6) . . ?
C18 C17 H17 125.7 . . ?
C16 C17 H17 125.7 . . ?
U1 C17 H17 112.3 . . ?
C17 C18 C14 108.9(9) . . ?
C17 C18 U1 74.3(6) . . ?
C14 C18 U1 79.6(6) . . ?
C17 C18 H18 125.6 . . ?
C14 C18 H18 125.6 . . ?
U1 C18 H18 112.9 . . ?
C21 C19 C20 110.6(11) . . ?
C21 C19 C22 109.9(12) . . ?
C20 C19 C22 107.6(11) . . ?
C21 C19 C14 106.7(10) . . ?
C20 C19 C14 112.5(10) . . ?
C22 C19 C14 109.5(10) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C26 106.4(11) . . ?
C24 C23 C25 108.2(11) . . ?
C26 C23 C25 110.6(12) . . ?
C24 C23 C16 107.1(9) . . ?
C26 C23 C16 112.1(9) . . ?
C25 C23 C16 112.2(10) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C31 123.4(11) . . ?
C28 C27 U1 65.6(6) . . ?
C31 C27 U1 128.4(7) . . ?
C28 C27 H27 118.3 . . ?
C31 C27 H27 118.3 . . ?
U1 C27 H27 77.3 . . ?
C29 C28 C27 160.8(11) . . ?
C29 C28 U1 76.0(7) . . ?
C27 C28 U1 84.8(6) . . ?
C28 C29 C30 163.0(10) . . ?
C28 C29 U1 75.9(6) . . ?
C30 C29 U1 120.4(7) . . ?
C43 C30 C29 115.6(9) . . ?
C43 C30 C37 123.4(9) . . ?
C29 C30 C37 120.2(10) . . ?
C36 C31 C32 117.0(11) . . ?
C36 C31 C27 123.4(10) . . ?
C32 C31 C27 119.6(11) . . ?
C31 C32 C33 121.9(13) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C34 C33 C32 120.3(13) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 117.8(13) . . ?
C35 C34 H34 121.1 . . ?
C33 C34 H34 121.1 . . ?
C34 C35 C36 121.4(13) . . ?
C34 C35 H35 119.3 . . ?
C36 C35 H35 119.3 . . ?
C31 C36 C35 121.6(11) . . ?
C31 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C38 C37 C42 116.9(10) . . ?
C38 C37 C30 121.4(10) . . ?
C42 C37 C30 121.7(9) . . ?
C37 C38 C39 120.9(11) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C40 C39 C38 120.5(11) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 119.4(11) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C42 C41 C40 120.5(11) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C37 121.8(11) . . ?
C41 C42 H42 119.1 . . ?
C37 C42 H42 119.1 . . ?
C30 C43 N1 115.2(9) . . ?
C30 C43 C44 125.2(9) . . ?
N1 C43 C44 119.5(9) . . ?
C45 C44 C43 123.3(9) . . ?
C45 C44 H44 118.4 . . ?
C43 C44 H44 118.4 . . ?
N2 C45 C44 120.9(9) . . ?
N2 C45 C46 122.8(10) . . ?
C44 C45 C46 116.3(9) . . ?
C47 C46 C45 119.0(10) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
C46 C47 N1 126.3(9) . . ?
C46 C47 H47 116.8 . . ?
N1 C47 H47 116.8 . . ?
N2 C48 H48A 109.5 . . ?
N2 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N2 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N2 C49 H49A 109.5 . . ?
N2 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N2 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 N1 C43 115.4(8) . . ?
C47 N1 U1 118.9(6) . . ?
C43 N1 U1 125.3(6) . . ?
C45 N2 C49 123.1(9) . . ?
C45 N2 C48 121.2(9) . . ?
C49 N2 C48 114.8(9) . . ?
N1 U1 C28 90.8(3) . . ?
N1 U1 C29 62.8(3) . . ?
C28 U1 C29 28.1(3) . . ?
N1 U1 C17 81.0(3) . . ?
C28 U1 C17 127.3(3) . . ?
C29 U1 C17 116.3(3) . . ?
N1 U1 C18 108.6(3) . . ?
C28 U1 C18 135.5(3) . . ?
C29 U1 C18 140.1(3) . . ?
C17 U1 C18 29.9(3) . . ?
N1 U1 C4 123.9(3) . . ?
C28 U1 C4 115.0(3) . . ?
C29 U1 C4 131.2(3) . . ?
C17 U1 C4 112.4(3) . . ?
C18 U1 C4 87.2(3) . . ?
N1 U1 C5 113.3(3) . . ?
C28 U1 C5 89.1(3) . . ?
C29 U1 C5 101.5(3) . . ?
C17 U1 C5 141.7(3) . . ?
C18 U1 C5 116.6(3) . . ?
C4 U1 C5 29.8(3) . . ?
N1 U1 C16 82.1(3) . . ?
C28 U1 C16 97.0(3) . . ?
C29 U1 C16 90.9(3) . . ?
C17 U1 C16 30.4(3) . . ?
C18 U1 C16 49.4(3) . . ?
C4 U1 C16 136.2(3) . . ?
C5 U1 C16 163.4(3) . . ?
N1 U1 C2 76.4(3) . . ?
C28 U1 C2 119.7(3) . . ?
C29 U1 C2 110.7(3) . . ?
C17 U1 C2 108.7(3) . . ?
C18 U1 C2 103.9(3) . . ?
C4 U1 C2 47.5(3) . . ?
C5 U1 C2 47.8(3) . . ?
C16 U1 C2 137.1(3) . . ?
N1 U1 C1 83.6(3) . . ?
C28 U1 C1 91.7(3) . . ?
C29 U1 C1 90.1(3) . . ?
C17 U1 C1 137.9(3) . . ?
C18 U1 C1 129.1(3) . . ?
C4 U1 C1 49.2(3) . . ?
C5 U1 C1 29.8(3) . . ?
C16 U1 C1 163.3(3) . . ?
C2 U1 C1 29.2(3) . . ?
N1 U1 C15 109.8(3) . . ?
C28 U1 C15 87.1(3) . . ?
C29 U1 C15 95.1(3) . . ?
C17 U1 C15 49.1(3) . . ?
C18 U1 C15 48.9(3) . . ?
C4 U1 C15 119.8(3) . . ?
C5 U1 C15 136.8(3) . . ?
C16 U1 C15 29.3(3) . . ?
C2 U1 C15 152.8(3) . . ?
C1 U1 C15 166.6(3) . . ?
N1 U1 C27 120.4(3) . . ?
C28 U1 C27 29.6(3) . . ?
C29 U1 C27 57.7(3) . . ?
C17 U1 C27 128.7(4) . . ?
C18 U1 C27 118.5(3) . . ?
C4 U1 C27 93.8(4) . . ?
C5 U1 C27 76.2(4) . . ?
C16 U1 C27 101.9(3) . . ?
C2 U1 C27 121.0(4) . . ?
C1 U1 C27 92.7(4) . . ?
C15 U1 C27 79.7(3) . . ?

_refine_diff_density_max         4.225
_refine_diff_density_min         -4.308
_refine_diff_density_rms         0.231

####################################################################### 
# 
# 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_compound10
_audit_block_doi                 10.5517/ccdc.csd.cc1nbcq2
_database_code_depnum_ccdc_archive 'CCDC 1529314'
_audit_update_record             
;
2017-01-24 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H101 S2 U2'
_chemical_formula_sum            'C72 H101 S2 U2'
_chemical_formula_weight         1506.70

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'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.959(13)
_cell_length_b                   14.189(15)
_cell_length_c                   20.45(2)
_cell_angle_alpha                104.941(16)
_cell_angle_beta                 96.003(18)
_cell_angle_gamma                94.395(18)
_cell_volume                     3315(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5463
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.67

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_F_000             1498
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    4.980
_shelx_estimated_absorpt_T_min   0.436
_shelx_estimated_absorpt_T_max   0.522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22161
_diffrn_reflns_av_unetI/netI     0.1157
_diffrn_reflns_av_R_equivalents  0.0529
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.575
_diffrn_reflns_theta_max         27.863
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             15308
_reflns_number_gt                10213
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0519P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15308
_refine_ls_number_parameters     710
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1340
_refine_ls_wR_factor_gt          0.1198
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.956
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1167(6) 0.3034(5) 0.5931(4) 0.0187(16) Uani 1 1 d . . . . .
C2 C 0.0977(6) 0.4033(5) 0.6039(4) 0.0199(16) Uani 1 1 d . . . . .
H2 H 0.1370 0.4487 0.5851 0.024 Uiso 1 1 calc R U . . .
C3 C 0.0120(7) 0.4262(5) 0.6466(4) 0.0208(17) Uani 1 1 d . . . . .
C4 C -0.0156(7) 0.3392(5) 0.6669(4) 0.0238(18) Uani 1 1 d . . . . .
H4 H -0.0683 0.3321 0.6974 0.029 Uiso 1 1 calc R U . . .
C5 C 0.0485(6) 0.2648(5) 0.6341(4) 0.0204(17) Uani 1 1 d . . . . .
H5 H 0.0457 0.1999 0.6389 0.024 Uiso 1 1 calc R U . . .
C6 C 0.1731(8) 0.2453(6) 0.5351(4) 0.029(2) Uani 1 1 d . . . . .
C7 C 0.0923(8) 0.2397(7) 0.4698(4) 0.042(2) Uani 1 1 d . . . . .
H7A H 0.0192 0.2049 0.4715 0.063 Uiso 1 1 calc R U . . .
H7B H 0.1251 0.2045 0.4297 0.063 Uiso 1 1 calc R U . . .
H7C H 0.0815 0.3062 0.4666 0.063 Uiso 1 1 calc R U . . .
C8 C 0.1862(9) 0.1396(6) 0.5359(4) 0.039(2) Uani 1 1 d . . . . .
H8A H 0.2250 0.1386 0.5803 0.058 Uiso 1 1 calc R U . . .
H8B H 0.2307 0.1099 0.4999 0.058 Uiso 1 1 calc R U . . .
H8C H 0.1114 0.1023 0.5280 0.058 Uiso 1 1 calc R U . . .
C9 C 0.2875(8) 0.2968(7) 0.5300(5) 0.037(2) Uani 1 1 d . . . . .
H9A H 0.2772 0.3614 0.5229 0.056 Uiso 1 1 calc R U . . .
H9B H 0.3204 0.2573 0.4916 0.056 Uiso 1 1 calc R U . . .
H9C H 0.3382 0.3047 0.5724 0.056 Uiso 1 1 calc R U . . .
C10 C -0.0587(7) 0.5106(6) 0.6507(4) 0.0253(18) Uani 1 1 d . . . . .
C11 C 0.0116(8) 0.6060(6) 0.6506(5) 0.036(2) Uani 1 1 d . . . . .
H11A H 0.0715 0.6236 0.6896 0.054 Uiso 1 1 calc R U . . .
H11B H -0.0375 0.6588 0.6541 0.054 Uiso 1 1 calc R U . . .
H11C H 0.0456 0.5962 0.6081 0.054 Uiso 1 1 calc R U . . .
C12 C -0.1466(8) 0.4794(7) 0.5847(4) 0.039(2) Uani 1 1 d . . . . .
H12A H -0.1065 0.4674 0.5444 0.058 Uiso 1 1 calc R U . . .
H12B H -0.1950 0.5319 0.5841 0.058 Uiso 1 1 calc R U . . .
H12C H -0.1932 0.4193 0.5843 0.058 Uiso 1 1 calc R U . . .
C13 C -0.1248(8) 0.5306(7) 0.7118(5) 0.039(2) Uani 1 1 d . . . . .
H13A H -0.1728 0.4710 0.7109 0.058 Uiso 1 1 calc R U . . .
H13B H -0.1723 0.5834 0.7097 0.058 Uiso 1 1 calc R U . . .
H13C H -0.0719 0.5504 0.7541 0.058 Uiso 1 1 calc R U . . .
C14 C 0.2308(7) 0.5326(6) 0.8523(4) 0.0253(18) Uani 1 1 d . . . . .
C15 C 0.1148(7) 0.4974(5) 0.8432(4) 0.0237(18) Uani 1 1 d . . . . .
H15 H 0.0535 0.5336 0.8353 0.028 Uiso 1 1 calc R U . . .
C16 C 0.1049(7) 0.3989(6) 0.8480(4) 0.0247(18) Uani 1 1 d . . . . .
C17 C 0.2155(7) 0.3737(6) 0.8573(3) 0.0203(16) Uani 1 1 d . . . . .
H17 H 0.2353 0.3115 0.8608 0.024 Uiso 1 1 calc R U . . .
C18 C 0.2929(7) 0.4561(6) 0.8606(4) 0.0273(19) Uani 1 1 d . . . . .
H18 H 0.3730 0.4588 0.8673 0.033 Uiso 1 1 calc R U . . .
C19 C 0.2779(7) 0.6416(5) 0.8666(4) 0.0240(17) Uani 1 1 d . . . . .
C20 C 0.4050(8) 0.6530(7) 0.8643(5) 0.045(3) Uani 1 1 d . . . . .
H20A H 0.4435 0.6263 0.8991 0.068 Uiso 1 1 calc R U . . .
H20B H 0.4318 0.7227 0.8732 0.068 Uiso 1 1 calc R U . . .
H20C H 0.4215 0.6175 0.8191 0.068 Uiso 1 1 calc R U . . .
C21 C 0.2169(8) 0.6873(6) 0.8137(5) 0.037(2) Uani 1 1 d . . . . .
H21A H 0.2371 0.7585 0.8274 0.056 Uiso 1 1 calc R U . . .
H21B H 0.1349 0.6729 0.8115 0.056 Uiso 1 1 calc R U . . .
H21C H 0.2400 0.6594 0.7687 0.056 Uiso 1 1 calc R U . . .
C22 C 0.2520(8) 0.6949(6) 0.9381(4) 0.039(2) Uani 1 1 d . . . . .
H22A H 0.2980 0.6726 0.9726 0.058 Uiso 1 1 calc R U . . .
H22B H 0.1716 0.6802 0.9414 0.058 Uiso 1 1 calc R U . . .
H22C H 0.2698 0.7658 0.9460 0.058 Uiso 1 1 calc R U . . .
C23 C -0.0003(8) 0.3408(6) 0.8590(4) 0.030(2) Uani 1 1 d . . . . .
C24 C -0.1075(7) 0.3884(6) 0.8447(5) 0.033(2) Uani 1 1 d . . . . .
H24A H -0.0983 0.4570 0.8719 0.050 Uiso 1 1 calc R U . . .
H24B H -0.1722 0.3531 0.8570 0.050 Uiso 1 1 calc R U . . .
H24C H -0.1205 0.3856 0.7961 0.050 Uiso 1 1 calc R U . . .
C25 C 0.0134(9) 0.3430(7) 0.9346(4) 0.045(3) Uani 1 1 d . . . . .
H25A H 0.0800 0.3107 0.9451 0.068 Uiso 1 1 calc R U . . .
H25B H -0.0541 0.3085 0.9447 0.068 Uiso 1 1 calc R U . . .
H25C H 0.0232 0.4113 0.9625 0.068 Uiso 1 1 calc R U . . .
C26 C -0.0146(7) 0.2338(6) 0.8158(4) 0.032(2) Uani 1 1 d . . . . .
H26A H -0.0277 0.2318 0.7674 0.048 Uiso 1 1 calc R U . . .
H26B H -0.0794 0.1981 0.8279 0.048 Uiso 1 1 calc R U . . .
H26C H 0.0540 0.2031 0.8247 0.048 Uiso 1 1 calc R U . . .
C27 C 0.2616(7) -0.0185(5) 0.7565(4) 0.0242(18) Uani 1 1 d . . . . .
C28 C 0.3464(7) -0.0768(6) 0.7697(4) 0.0265(19) Uani 1 1 d . . . . .
H28 H 0.3595 -0.1374 0.7401 0.032 Uiso 1 1 calc R U . . .
C29 C 0.4089(7) -0.0315(6) 0.8336(4) 0.0245(18) Uani 1 1 d . . . . .
H29 H 0.4716 -0.0559 0.8538 0.029 Uiso 1 1 calc R U . . .
C30 C 0.3636(7) 0.0561(6) 0.8631(4) 0.0233(17) Uani 1 1 d . . . . .
C31 C 0.2756(7) 0.0653(6) 0.8146(4) 0.0263(19) Uani 1 1 d . . . . .
H31 H 0.2319 0.1192 0.8196 0.032 Uiso 1 1 calc R U . . .
C32 C 0.1666(7) -0.0481(6) 0.6975(4) 0.0249(18) Uani 1 1 d . . . . .
C33 C 0.0872(9) 0.0324(7) 0.7017(5) 0.052(3) Uani 1 1 d . . . . .
H33A H 0.0226 0.0096 0.6658 0.078 Uiso 1 1 calc R U . . .
H33B H 0.1281 0.0915 0.6956 0.078 Uiso 1 1 calc R U . . .
H33C H 0.0600 0.0478 0.7465 0.078 Uiso 1 1 calc R U . . .
C34 C 0.1032(10) -0.1427(8) 0.6987(6) 0.066(4) Uani 1 1 d . . . . .
H34A H 0.1510 -0.1961 0.6865 0.099 Uiso 1 1 calc R U . . .
H34B H 0.0344 -0.1563 0.6659 0.099 Uiso 1 1 calc R U . . .
H34C H 0.0829 -0.1376 0.7446 0.099 Uiso 1 1 calc R U . . .
C35 C 0.2130(9) -0.0625(8) 0.6285(5) 0.052(3) Uani 1 1 d . . . . .
H35A H 0.2606 -0.1165 0.6221 0.078 Uiso 1 1 calc R U . . .
H35B H 0.2579 -0.0021 0.6279 0.078 Uiso 1 1 calc R U . . .
H35C H 0.1498 -0.0781 0.5915 0.078 Uiso 1 1 calc R U . . .
C36 C 0.3875(7) 0.1150(6) 0.9375(4) 0.0272(19) Uani 1 1 d . . . . .
C37 C 0.5059(8) 0.1080(6) 0.9693(4) 0.035(2) Uani 1 1 d . . . . .
H37A H 0.5215 0.0393 0.9578 0.053 Uiso 1 1 calc R U . . .
H37B H 0.5116 0.1335 1.0190 0.053 Uiso 1 1 calc R U . . .
H37C H 0.5609 0.1468 0.9518 0.053 Uiso 1 1 calc R U . . .
C38 C 0.2997(8) 0.0694(8) 0.9743(5) 0.045(3) Uani 1 1 d . . . . .
H38A H 0.2234 0.0800 0.9571 0.068 Uiso 1 1 calc R U . . .
H38B H 0.3147 0.1006 1.0235 0.068 Uiso 1 1 calc R U . . .
H38C H 0.3055 -0.0011 0.9658 0.068 Uiso 1 1 calc R U . . .
C39 C 0.3704(9) 0.2237(6) 0.9480(4) 0.040(2) Uani 1 1 d . . . . .
H39A H 0.4216 0.2532 0.9226 0.060 Uiso 1 1 calc R U . . .
H39B H 0.3866 0.2579 0.9967 0.060 Uiso 1 1 calc R U . . .
H39C H 0.2920 0.2294 0.9314 0.060 Uiso 1 1 calc R U . . .
C40 C 0.6015(8) 0.0720(5) 0.6484(4) 0.0280(19) Uani 1 1 d . . . . .
C41 C 0.6671(7) 0.0436(6) 0.6992(4) 0.0288(19) Uani 1 1 d . . . . .
H41 H 0.7331 0.0801 0.7266 0.035 Uiso 1 1 calc R U . . .
C42 C 0.6181(8) -0.0499(6) 0.7030(4) 0.028(2) Uani 1 1 d . . . . .
C43 C 0.5189(7) -0.0759(6) 0.6557(4) 0.0253(18) Uani 1 1 d . . . . .
H43 H 0.4682 -0.1338 0.6477 0.030 Uiso 1 1 calc R U . . .
C44 C 0.5082(8) -0.0012(6) 0.6224(4) 0.030(2) Uani 1 1 d . . . . .
H44 H 0.4486 0.0001 0.5882 0.035 Uiso 1 1 calc R U . . .
C45 C 0.6369(8) 0.1535(6) 0.6171(4) 0.031(2) Uani 1 1 d . . . . .
C46 C 0.7257(9) 0.1153(7) 0.5705(5) 0.044(3) Uani 1 1 d . . . . .
H46A H 0.7933 0.1053 0.5983 0.067 Uiso 1 1 calc R U . . .
H46B H 0.7459 0.1634 0.5457 0.067 Uiso 1 1 calc R U . . .
H46C H 0.6945 0.0529 0.5379 0.067 Uiso 1 1 calc R U . . .
C47 C 0.5369(9) 0.1792(7) 0.5739(5) 0.048(3) Uani 1 1 d . . . . .
H47A H 0.5066 0.1214 0.5366 0.072 Uiso 1 1 calc R U . . .
H47B H 0.5624 0.2327 0.5551 0.072 Uiso 1 1 calc R U . . .
H47C H 0.4777 0.1997 0.6026 0.072 Uiso 1 1 calc R U . . .
C48 C 0.6879(9) 0.2468(6) 0.6714(5) 0.040(2) Uani 1 1 d . . . . .
H48A H 0.6294 0.2738 0.6988 0.060 Uiso 1 1 calc R U . . .
H48B H 0.7175 0.2953 0.6492 0.060 Uiso 1 1 calc R U . . .
H48C H 0.7495 0.2313 0.7011 0.060 Uiso 1 1 calc R U . . .
C49 C 0.6756(9) -0.1127(6) 0.7423(5) 0.038(2) Uani 1 1 d . . . . .
C50 C 0.7712(10) -0.1535(9) 0.7031(6) 0.068(4) Uani 1 1 d . . . . .
H50A H 0.7402 -0.1887 0.6561 0.102 Uiso 1 1 calc R U . . .
H50B H 0.8079 -0.1986 0.7253 0.102 Uiso 1 1 calc R U . . .
H50C H 0.8269 -0.0993 0.7026 0.102 Uiso 1 1 calc R U . . .
C51 C 0.5972(8) -0.2009(6) 0.7477(5) 0.040(2) Uani 1 1 d . . . . .
H51A H 0.5427 -0.1779 0.7793 0.061 Uiso 1 1 calc R U . . .
H51B H 0.6425 -0.2463 0.7648 0.061 Uiso 1 1 calc R U . . .
H51C H 0.5567 -0.2348 0.7026 0.061 Uiso 1 1 calc R U . . .
C52 C 0.7294(9) -0.0516(8) 0.8133(5) 0.049(3) Uani 1 1 d . . . . .
H52A H 0.7821 0.0021 0.8089 0.073 Uiso 1 1 calc R U . . .
H52B H 0.7704 -0.0934 0.8366 0.073 Uiso 1 1 calc R U . . .
H52C H 0.6702 -0.0245 0.8399 0.073 Uiso 1 1 calc R U . . .
C53 C 0.5258(6) 0.2525(5) 0.8051(4) 0.0197(16) Uani 1 1 d . . . . .
C54 C 0.5119(6) 0.3430(5) 0.7995(3) 0.0157(15) Uani 1 1 d . . . . .
C55 C 0.4227(6) 0.3430(5) 0.7428(3) 0.0158(15) Uani 1 1 d . . . . .
C56 C 0.4062(7) 0.4167(5) 0.7137(4) 0.0209(17) Uani 1 1 d . . . . .
C57 C 0.3524(7) 0.4812(6) 0.6926(4) 0.0227(17) Uani 1 1 d . . . . .
C58 C 0.5855(6) 0.4348(5) 0.8375(4) 0.0187(16) Uani 1 1 d . . . . .
C59 C 0.6299(6) 0.5022(5) 0.8076(4) 0.0218(17) Uani 1 1 d . . . . .
H59 H 0.6122 0.4920 0.7597 0.026 Uiso 1 1 calc R U . . .
C60 C 0.6996(7) 0.5847(6) 0.8447(4) 0.030(2) Uani 1 1 d . . . . .
H60 H 0.7282 0.6307 0.8225 0.036 Uiso 1 1 calc R U . . .
C61 C 0.7278(8) 0.6005(6) 0.9144(4) 0.033(2) Uani 1 1 d . . . . .
H61 H 0.7770 0.6566 0.9400 0.039 Uiso 1 1 calc R U . . .
C62 C 0.6843(7) 0.5347(6) 0.9462(4) 0.031(2) Uani 1 1 d . . . . .
H62 H 0.7010 0.5458 0.9942 0.038 Uiso 1 1 calc R U . . .
C63 C 0.6162(7) 0.4522(6) 0.9078(4) 0.0269(18) Uani 1 1 d . . . . .
H63 H 0.5890 0.4055 0.9299 0.032 Uiso 1 1 calc R U . . .
C64 C 0.3890(7) 0.5378(5) 0.6457(4) 0.0218(17) Uani 1 1 d . . . . .
C65 C 0.3203(7) 0.6051(6) 0.6281(4) 0.030(2) Uani 1 1 d . . . . .
H65 H 0.2515 0.6152 0.6470 0.036 Uiso 1 1 calc R U . . .
C66 C 0.3523(9) 0.6571(6) 0.5833(5) 0.039(2) Uani 1 1 d . . . . .
H66 H 0.3044 0.7013 0.5702 0.046 Uiso 1 1 calc R U . . .
C67 C 0.4545(9) 0.6447(7) 0.5576(5) 0.042(3) Uani 1 1 d . . . . .
H67 H 0.4761 0.6789 0.5258 0.051 Uiso 1 1 calc R U . . .
C68 C 0.5250(9) 0.5818(6) 0.5787(5) 0.040(2) Uani 1 1 d . . . . .
H68 H 0.5972 0.5763 0.5635 0.048 Uiso 1 1 calc R U . . .
C69 C 0.4916(7) 0.5280(6) 0.6211(4) 0.0258(18) Uani 1 1 d . . . . .
H69 H 0.5395 0.4834 0.6337 0.031 Uiso 1 1 calc R U . . .
C70 C 0.0508(14) 0.2093(10) 0.1051(8) 0.102(5) Uani 1 1 d . . . . .
H70A H 0.0117 0.1925 0.1410 0.152 Uiso 1 1 calc R U . . .
H70B H 0.0395 0.2766 0.1041 0.152 Uiso 1 1 calc R U . . .
H70C H 0.1318 0.2040 0.1144 0.152 Uiso 1 1 calc R U . . .
C71 C 0.0030(13) 0.1386(10) 0.0360(8) 0.092(5) Uani 1 1 d . . . . .
H71A H -0.0786 0.1447 0.0262 0.110 Uiso 1 1 calc R U . . .
H71B H 0.0418 0.1560 -0.0004 0.110 Uiso 1 1 calc R U . . .
C72 C 0.0189(10) 0.0331(9) 0.0360(7) 0.077(4) Uani 1 1 d . . . . .
H72A H -0.0267 0.0128 0.0688 0.092 Uiso 1 1 calc R U . . .
H72B H 0.0994 0.0277 0.0501 0.092 Uiso 1 1 calc R U . . .
S1 S 0.33343(17) 0.23129(13) 0.70689(10) 0.0216(4) Uani 1 1 d . . . . .
S2 S 0.62483(18) 0.20181(14) 0.84837(10) 0.0240(4) Uani 1 1 d . . . . .
U1 U 0.20162(2) 0.38976(2) 0.72932(2) 0.01750(8) Uani 1 1 d . . . . .
U2 U 0.46687(2) 0.08563(2) 0.75319(2) 0.01949(9) Uani 1 1 d . . . . .


_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
C1 C5 1.407(10) . ?
C1 C2 1.416(10) . ?
C1 C6 1.512(11) . ?
C1 U1 2.785(7) . ?
C2 C3 1.418(11) . ?
C2 U1 2.790(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.426(10) . ?
C3 C10 1.509(11) . ?
C3 U1 2.846(8) . ?
C4 C5 1.420(11) . ?
C4 U1 2.728(8) . ?
C4 H4 0.9500 . ?
C5 U1 2.696(7) . ?
C5 H5 0.9500 . ?
C6 C8 1.525(11) . ?
C6 C9 1.527(12) . ?
C6 C7 1.546(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C13 1.526(12) . ?
C10 C11 1.537(11) . ?
C10 C12 1.563(11) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C18 1.396(11) . ?
C14 C15 1.415(11) . ?
C14 C19 1.547(11) . ?
C14 U1 2.763(8) . ?
C15 C16 1.423(10) . ?
C15 U1 2.784(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.403(11) . ?
C16 C23 1.520(11) . ?
C16 U1 2.773(8) . ?
C17 C18 1.417(11) . ?
C17 U1 2.674(7) . ?
C17 H17 0.9500 . ?
C18 U1 2.686(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.523(12) . ?
C19 C22 1.539(11) . ?
C19 C21 1.548(11) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.529(11) . ?
C23 C24 1.530(12) . ?
C23 C26 1.534(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.405(11) . ?
C27 C31 1.431(11) . ?
C27 C32 1.517(11) . ?
C27 U2 2.783(8) . ?
C28 C29 1.402(11) . ?
C28 U2 2.738(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.409(11) . ?
C29 U2 2.724(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.406(10) . ?
C30 C36 1.521(11) . ?
C30 U2 2.782(8) . ?
C31 U2 2.752(9) . ?
C31 H31 0.9500 . ?
C32 C34 1.497(12) . ?
C32 C33 1.533(12) . ?
C32 C35 1.541(13) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.517(12) . ?
C36 C39 1.534(11) . ?
C36 C38 1.550(11) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.396(11) . ?
C40 C44 1.421(12) . ?
C40 C45 1.515(11) . ?
C40 U2 2.788(9) . ?
C41 C42 1.432(11) . ?
C41 U2 2.782(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.410(11) . ?
C42 C49 1.503(11) . ?
C42 U2 2.815(8) . ?
C43 C44 1.407(10) . ?
C43 U2 2.782(8) . ?
C43 H43 0.9500 . ?
C44 U2 2.755(9) . ?
C44 H44 0.9500 . ?
C45 C48 1.528(12) . ?
C45 C47 1.535(12) . ?
C45 C46 1.536(12) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C52 1.530(13) . ?
C49 C50 1.531(14) . ?
C49 C51 1.540(12) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.340(10) . ?
C53 S2 1.716(7) . ?
C53 U2 2.350(8) . ?
C54 C55 1.490(9) . ?
C54 C58 1.495(10) . ?
C55 C56 1.347(10) . ?
C55 S1 1.779(7) . ?
C55 U1 2.778(8) . ?
C56 C57 1.293(10) . ?
C56 U1 2.513(8) . ?
C57 C64 1.479(10) . ?
C57 U1 2.435(8) . ?
C58 C59 1.364(10) . ?
C58 C63 1.400(10) . ?
C59 C60 1.379(11) . ?
C59 H59 0.9500 . ?
C60 C61 1.385(11) . ?
C60 H60 0.9500 . ?
C61 C62 1.370(11) . ?
C61 H61 0.9500 . ?
C62 C63 1.377(11) . ?
C62 H62 0.9500 . ?
C63 H63 0.9500 . ?
C64 C69 1.378(11) . ?
C64 C65 1.397(11) . ?
C65 C66 1.381(11) . ?
C65 H65 0.9500 . ?
C66 C67 1.386(14) . ?
C66 H66 0.9500 . ?
C67 C68 1.390(13) . ?
C67 H67 0.9500 . ?
C68 C69 1.364(11) . ?
C68 H68 0.9500 . ?
C69 H69 0.9500 . ?
C70 C71 1.530(18) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.523(16) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C72 1.53(2) 2 ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
S1 U1 2.813(3) . ?
S1 U2 2.985(3) . ?
S2 U2 2.678(3) . ?

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
C5 C1 C2 106.4(7) . . ?
C5 C1 C6 126.5(7) . . ?
C2 C1 C6 125.2(7) . . ?
C5 C1 U1 71.7(4) . . ?
C2 C1 U1 75.5(4) . . ?
C6 C1 U1 130.4(5) . . ?
C1 C2 C3 110.7(6) . . ?
C1 C2 U1 75.1(4) . . ?
C3 C2 U1 77.6(4) . . ?
C1 C2 H2 124.7 . . ?
C3 C2 H2 124.7 . . ?
U1 C2 H2 114.5 . . ?
C2 C3 C4 105.1(7) . . ?
C2 C3 C10 125.9(7) . . ?
C4 C3 C10 126.4(7) . . ?
C2 C3 U1 73.2(4) . . ?
C4 C3 U1 70.6(4) . . ?
C10 C3 U1 134.7(5) . . ?
C5 C4 C3 109.0(7) . . ?
C5 C4 U1 73.6(4) . . ?
C3 C4 U1 79.8(4) . . ?
C5 C4 H4 125.5 . . ?
C3 C4 H4 125.5 . . ?
U1 C4 H4 113.3 . . ?
C1 C5 C4 108.5(6) . . ?
C1 C5 U1 78.7(4) . . ?
C4 C5 U1 76.1(4) . . ?
C1 C5 H5 125.7 . . ?
C4 C5 H5 125.7 . . ?
U1 C5 H5 112.0 . . ?
C1 C6 C8 115.0(7) . . ?
C1 C6 C9 112.2(7) . . ?
C8 C6 C9 109.5(8) . . ?
C1 C6 C7 105.1(7) . . ?
C8 C6 C7 106.2(7) . . ?
C9 C6 C7 108.4(7) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 C13 113.8(6) . . ?
C3 C10 C11 112.4(7) . . ?
C13 C10 C11 109.0(7) . . ?
C3 C10 C12 105.5(7) . . ?
C13 C10 C12 107.5(7) . . ?
C11 C10 C12 108.3(7) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C18 C14 C15 107.7(7) . . ?
C18 C14 C19 126.0(7) . . ?
C15 C14 C19 125.0(7) . . ?
C18 C14 U1 72.1(4) . . ?
C15 C14 U1 76.1(4) . . ?
C19 C14 U1 127.9(5) . . ?
C14 C15 C16 108.7(7) . . ?
C14 C15 U1 74.4(5) . . ?
C16 C15 U1 74.7(5) . . ?
C14 C15 H15 125.6 . . ?
C16 C15 H15 125.6 . . ?
U1 C15 H15 117.2 . . ?
C17 C16 C15 106.5(7) . . ?
C17 C16 C23 125.0(7) . . ?
C15 C16 C23 126.9(7) . . ?
C17 C16 U1 71.2(4) . . ?
C15 C16 U1 75.6(4) . . ?
C23 C16 U1 129.7(5) . . ?
C16 C17 C18 109.0(7) . . ?
C16 C17 U1 79.0(4) . . ?
C18 C17 U1 75.1(4) . . ?
C16 C17 H17 125.5 . . ?
C18 C17 H17 125.5 . . ?
U1 C17 H17 112.6 . . ?
C14 C18 C17 108.0(7) . . ?
C14 C18 U1 78.2(4) . . ?
C17 C18 U1 74.2(4) . . ?
C14 C18 H18 126.0 . . ?
C17 C18 H18 126.0 . . ?
U1 C18 H18 113.9 . . ?
C20 C19 C22 109.6(7) . . ?
C20 C19 C14 111.7(7) . . ?
C22 C19 C14 107.4(7) . . ?
C20 C19 C21 109.8(7) . . ?
C22 C19 C21 108.7(7) . . ?
C14 C19 C21 109.6(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 C25 106.4(7) . . ?
C16 C23 C24 111.8(6) . . ?
C25 C23 C24 107.4(8) . . ?
C16 C23 C26 112.7(7) . . ?
C25 C23 C26 109.1(7) . . ?
C24 C23 C26 109.2(7) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C31 105.4(7) . . ?
C28 C27 C32 125.5(7) . . ?
C31 C27 C32 128.6(7) . . ?
C28 C27 U2 73.5(5) . . ?
C31 C27 U2 73.8(4) . . ?
C32 C27 U2 124.0(5) . . ?
C29 C28 C27 109.3(7) . . ?
C29 C28 U2 74.6(4) . . ?
C27 C28 U2 77.0(4) . . ?
C29 C28 H28 125.4 . . ?
C27 C28 H28 125.4 . . ?
U2 C28 H28 115.0 . . ?
C28 C29 C30 109.1(7) . . ?
C28 C29 U2 75.7(4) . . ?
C30 C29 U2 77.5(4) . . ?
C28 C29 H29 125.5 . . ?
C30 C29 H29 125.5 . . ?
U2 C29 H29 113.6 . . ?
C31 C30 C29 106.0(7) . . ?
C31 C30 C36 126.7(7) . . ?
C29 C30 C36 126.0(7) . . ?
C31 C30 U2 74.1(4) . . ?
C29 C30 U2 72.9(5) . . ?
C36 C30 U2 128.1(5) . . ?
C30 C31 C27 110.1(7) . . ?
C30 C31 U2 76.5(5) . . ?
C27 C31 U2 76.2(5) . . ?
C30 C31 H31 124.9 . . ?
C27 C31 H31 124.9 . . ?
U2 C31 H31 114.4 . . ?
C34 C32 C27 109.2(7) . . ?
C34 C32 C33 110.7(8) . . ?
C27 C32 C33 110.6(7) . . ?
C34 C32 C35 108.6(8) . . ?
C27 C32 C35 111.2(7) . . ?
C33 C32 C35 106.5(7) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C30 112.4(7) . . ?
C37 C36 C39 108.6(7) . . ?
C30 C36 C39 113.0(6) . . ?
C37 C36 C38 109.4(7) . . ?
C30 C36 C38 105.3(7) . . ?
C39 C36 C38 107.9(7) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C44 107.5(7) . . ?
C41 C40 C45 125.4(8) . . ?
C44 C40 C45 126.0(7) . . ?
C41 C40 U2 75.2(5) . . ?
C44 C40 U2 73.9(5) . . ?
C45 C40 U2 126.4(5) . . ?
C40 C41 C42 108.6(7) . . ?
C40 C41 U2 75.7(5) . . ?
C42 C41 U2 76.5(5) . . ?
C40 C41 H41 125.7 . . ?
C42 C41 H41 125.7 . . ?
U2 C41 H41 114.3 . . ?
C43 C42 C41 107.2(7) . . ?
C43 C42 C49 127.9(8) . . ?
C41 C42 C49 124.1(8) . . ?
C43 C42 U2 74.1(5) . . ?
C41 C42 U2 73.9(5) . . ?
C49 C42 U2 125.2(5) . . ?
C44 C43 C42 108.1(7) . . ?
C44 C43 U2 74.2(5) . . ?
C42 C43 U2 76.7(5) . . ?
C44 C43 H43 126.0 . . ?
C42 C43 H43 126.0 . . ?
U2 C43 H43 115.3 . . ?
C43 C44 C40 108.6(7) . . ?
C43 C44 U2 76.3(5) . . ?
C40 C44 U2 76.4(5) . . ?
C43 C44 H44 125.7 . . ?
C40 C44 H44 125.7 . . ?
U2 C44 H44 113.8 . . ?
C40 C45 C48 111.8(7) . . ?
C40 C45 C47 111.6(7) . . ?
C48 C45 C47 108.2(7) . . ?
C40 C45 C46 106.6(7) . . ?
C48 C45 C46 109.7(8) . . ?
C47 C45 C46 108.8(7) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C42 C49 C52 111.2(7) . . ?
C42 C49 C50 106.7(8) . . ?
C52 C49 C50 107.4(9) . . ?
C42 C49 C51 113.4(8) . . ?
C52 C49 C51 110.5(8) . . ?
C50 C49 C51 107.3(8) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 S2 135.3(6) . . ?
C54 C53 U2 142.8(5) . . ?
S2 C53 U2 80.8(3) . . ?
C53 C54 C55 112.5(6) . . ?
C53 C54 C58 125.8(6) . . ?
C55 C54 C58 121.2(6) . . ?
C56 C55 C54 126.9(6) . . ?
C56 C55 S1 116.7(6) . . ?
C54 C55 S1 116.3(5) . . ?
C56 C55 U1 64.5(4) . . ?
C54 C55 U1 137.2(5) . . ?
S1 C55 U1 72.5(3) . . ?
C57 C56 C55 157.9(8) . . ?
C57 C56 U1 71.5(5) . . ?
C55 C56 U1 86.5(5) . . ?
C56 C57 C64 126.9(8) . . ?
C56 C57 U1 78.2(5) . . ?
C64 C57 U1 149.0(5) . . ?
C59 C58 C63 116.7(7) . . ?
C59 C58 C54 124.2(7) . . ?
C63 C58 C54 119.0(7) . . ?
C58 C59 C60 122.0(7) . . ?
C58 C59 H59 119.0 . . ?
C60 C59 H59 119.0 . . ?
C59 C60 C61 120.1(8) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C62 C61 C60 119.5(8) . . ?
C62 C61 H61 120.2 . . ?
C60 C61 H61 120.2 . . ?
C61 C62 C63 119.2(8) . . ?
C61 C62 H62 120.4 . . ?
C63 C62 H62 120.4 . . ?
C62 C63 C58 122.4(8) . . ?
C62 C63 H63 118.8 . . ?
C58 C63 H63 118.8 . . ?
C69 C64 C65 119.4(7) . . ?
C69 C64 C57 121.1(7) . . ?
C65 C64 C57 119.5(8) . . ?
C66 C65 C64 120.1(9) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C67 119.9(9) . . ?
C65 C66 H66 120.1 . . ?
C67 C66 H66 120.1 . . ?
C66 C67 C68 119.4(8) . . ?
C66 C67 H67 120.3 . . ?
C68 C67 H67 120.3 . . ?
C69 C68 C67 120.7(9) . . ?
C69 C68 H68 119.7 . . ?
C67 C68 H68 119.7 . . ?
C68 C69 C64 120.4(8) . . ?
C68 C69 H69 119.8 . . ?
C64 C69 H69 119.8 . . ?
C71 C70 H70A 109.5 . . ?
C71 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C71 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 C70 110.7(11) . . ?
C72 C71 H71A 109.5 . . ?
C70 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 108.1 . . ?
C71 C72 C72 108.6(13) . 2 ?
C71 C72 H72A 110.0 . . ?
C72 C72 H72A 110.0 2 . ?
C71 C72 H72B 110.0 . . ?
C72 C72 H72B 110.0 2 . ?
H72A C72 H72B 108.4 . . ?
C55 S1 U1 70.4(3) . . ?
C55 S1 U2 102.2(3) . . ?
U1 S1 U2 152.92(8) . . ?
C53 S2 U2 60.0(3) . . ?
C57 U1 C56 30.3(2) . . ?
C57 U1 C17 120.9(2) . . ?
C56 U1 C17 102.2(2) . . ?
C57 U1 C18 91.8(3) . . ?
C56 U1 C18 80.4(2) . . ?
C17 U1 C18 30.7(2) . . ?
C57 U1 C5 119.0(3) . . ?
C56 U1 C5 122.8(2) . . ?
C17 U1 C5 118.1(2) . . ?
C18 U1 C5 148.6(2) . . ?
C57 U1 C4 126.7(2) . . ?
C56 U1 C4 146.3(2) . . ?
C17 U1 C4 110.1(2) . . ?
C18 U1 C4 133.2(3) . . ?
C5 U1 C4 30.4(2) . . ?
C57 U1 C14 88.6(3) . . ?
C56 U1 C14 92.3(2) . . ?
C17 U1 C14 49.5(2) . . ?
C18 U1 C14 29.7(2) . . ?
C5 U1 C14 144.7(2) . . ?
C4 U1 C14 115.9(2) . . ?
C57 U1 C16 137.5(2) . . ?
C56 U1 C16 129.5(2) . . ?
C17 U1 C16 29.8(2) . . ?
C18 U1 C16 49.7(2) . . ?
C5 U1 C16 102.2(2) . . ?
C4 U1 C16 84.2(2) . . ?
C14 U1 C16 49.3(2) . . ?
C57 U1 C55 59.2(2) . . ?
C56 U1 C55 28.9(2) . . ?
C17 U1 C55 81.5(2) . . ?
C18 U1 C55 70.5(2) . . ?
C5 U1 C55 118.3(2) . . ?
C4 U1 C55 148.6(2) . . ?
C14 U1 C55 94.0(2) . . ?
C16 U1 C55 111.2(2) . . ?
C57 U1 C15 114.0(3) . . ?
C56 U1 C15 121.8(2) . . ?
C17 U1 C15 49.0(2) . . ?
C18 U1 C15 49.0(3) . . ?
C5 U1 C15 115.3(3) . . ?
C4 U1 C15 87.7(3) . . ?
C14 U1 C15 29.6(2) . . ?
C16 U1 C15 29.7(2) . . ?
C55 U1 C15 119.5(2) . . ?
C57 U1 C1 89.3(2) . . ?
C56 U1 C1 97.8(2) . . ?
C17 U1 C1 146.3(2) . . ?
C18 U1 C1 174.2(2) . . ?
C5 U1 C1 29.7(2) . . ?
C4 U1 C1 49.2(2) . . ?
C14 U1 C1 156.1(2) . . ?
C16 U1 C1 131.0(2) . . ?
C55 U1 C1 105.2(2) . . ?
C15 U1 C1 135.3(2) . . ?
C57 U1 C2 78.8(2) . . ?
C56 U1 C2 100.4(2) . . ?
C17 U1 C2 157.3(2) . . ?
C18 U1 C2 156.2(2) . . ?
C5 U1 C2 48.6(2) . . ?
C4 U1 C2 48.3(2) . . ?
C14 U1 C2 127.3(2) . . ?
C16 U1 C2 128.0(2) . . ?
C55 U1 C2 120.5(2) . . ?
C15 U1 C2 115.2(2) . . ?
C1 U1 C2 29.4(2) . . ?
C53 U2 S2 39.23(17) . . ?
C53 U2 C29 118.5(3) . . ?
S2 U2 C29 94.47(19) . . ?
C53 U2 C28 143.5(3) . . ?
S2 U2 C28 124.05(18) . . ?
C29 U2 C28 29.8(2) . . ?
C53 U2 C31 99.4(3) . . ?
S2 U2 C31 107.31(19) . . ?
C29 U2 C31 48.5(2) . . ?
C28 U2 C31 48.5(2) . . ?
C53 U2 C44 120.8(2) . . ?
S2 U2 C44 122.9(2) . . ?
C29 U2 C44 118.7(2) . . ?
C28 U2 C44 95.5(2) . . ?
C31 U2 C44 129.7(2) . . ?
C53 U2 C43 142.3(3) . . ?
S2 U2 C43 122.15(19) . . ?
C29 U2 C43 90.6(2) . . ?
C28 U2 C43 72.7(3) . . ?
C31 U2 C43 118.2(2) . . ?
C44 U2 C43 29.4(2) . . ?
C53 U2 C41 95.7(3) . . ?
S2 U2 C41 77.0(2) . . ?
C29 U2 C41 112.7(2) . . ?
C28 U2 C41 112.7(2) . . ?
C31 U2 C41 160.3(2) . . ?
C44 U2 C41 48.4(3) . . ?
C43 U2 C41 48.6(2) . . ?
C53 U2 C30 94.5(2) . . ?
S2 U2 C30 85.16(18) . . ?
C29 U2 C30 29.6(2) . . ?
C28 U2 C30 49.0(2) . . ?
C31 U2 C30 29.4(2) . . ?
C44 U2 C30 144.6(2) . . ?
C43 U2 C30 119.2(2) . . ?
C41 U2 C30 136.9(2) . . ?
C53 U2 C27 127.7(3) . . ?
S2 U2 C27 134.41(18) . . ?
C29 U2 C27 49.1(2) . . ?
C28 U2 C27 29.5(2) . . ?
C31 U2 C27 30.0(2) . . ?
C44 U2 C27 100.8(2) . . ?
C43 U2 C27 89.1(2) . . ?
C41 U2 C27 136.6(2) . . ?
C30 U2 C27 49.4(2) . . ?
C53 U2 C40 94.7(2) . . ?
S2 U2 C40 94.0(2) . . ?
C29 U2 C40 135.2(2) . . ?
C28 U2 C40 121.3(2) . . ?
C31 U2 C40 158.4(3) . . ?
C44 U2 C40 29.7(2) . . ?
C43 U2 C40 48.7(2) . . ?
C41 U2 C40 29.0(2) . . ?
C30 U2 C40 164.2(2) . . ?
C27 U2 C40 130.5(2) . . ?
C53 U2 C42 122.6(3) . . ?
S2 U2 C42 93.5(2) . . ?
C29 U2 C42 87.2(2) . . ?
C28 U2 C42 83.1(3) . . ?
C31 U2 C42 131.2(2) . . ?
C44 U2 C42 48.3(2) . . ?
C43 U2 C42 29.2(2) . . ?
C41 U2 C42 29.6(2) . . ?
C30 U2 C42 115.8(2) . . ?
C27 U2 C42 108.3(3) . . ?
C40 U2 C42 48.4(2) . . ?

_refine_diff_density_max         2.811
_refine_diff_density_min         -2.459
_refine_diff_density_rms         0.225

####################################################################### 
# 
# 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_compound4
_audit_block_doi                 10.5517/ccdc.csd.cc1nbchv
_database_code_depnum_ccdc_archive 'CCDC 1529307'
_audit_update_record             
;
2017-01-24 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H57 N S U'
_chemical_formula_sum            'C49 H57 N S U'
_chemical_formula_weight         930.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   21.053(12)
_cell_length_b                   11.027(6)
_cell_length_c                   18.894(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.466(9)
_cell_angle_gamma                90
_cell_volume                     4184(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6505
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      27.16

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             1864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.963
_shelx_estimated_absorpt_T_min   0.505
_shelx_estimated_absorpt_T_max   0.505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27389
_diffrn_reflns_av_unetI/netI     0.0981
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.028
_diffrn_reflns_theta_max         27.691
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9648
_reflns_number_gt                7328
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0679P)²+36.4323P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9648
_refine_ls_number_parameters     481
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0907
_refine_ls_R_factor_gt           0.0665
_refine_ls_wR_factor_ref         0.1668
_refine_ls_wR_factor_gt          0.1550
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2546(5) 0.3423(8) 0.1355(6) 0.039(3) Uani 1 1 d . . . . .
C2 C 0.3065(5) 0.4080(9) 0.1247(5) 0.032(2) Uani 1 1 d . . . . .
H2 H 0.3161 0.4133 0.0787 0.038 Uiso 1 1 calc R U . . .
C3 C 0.3433(4) 0.4661(8) 0.1899(5) 0.0215(17) Uani 1 1 d . . . . .
C4 C 0.3101(4) 0.4406(8) 0.2438(5) 0.0265(19) Uani 1 1 d . . . . .
H4 H 0.3224 0.4689 0.2935 0.032 Uiso 1 1 calc R U . . .
C5 C 0.2547(5) 0.3643(9) 0.2088(6) 0.039(2) Uani 1 1 d . . . . .
H5 H 0.2232 0.3336 0.2312 0.047 Uiso 1 1 calc R U . . .
C6 C 0.2127(7) 0.2435(10) 0.0868(9) 0.073(5) Uani 1 1 d . . . . .
C7 C 0.1438(6) 0.2646(12) 0.0531(9) 0.077(5) Uani 1 1 d . U . . .
H7A H 0.1262 0.2050 0.0136 0.116 Uiso 1 1 calc R U . . .
H7B H 0.1372 0.3465 0.0320 0.116 Uiso 1 1 calc R U . . .
H7C H 0.1202 0.2569 0.0905 0.116 Uiso 1 1 calc R U . . .
C8 C 0.2350(10) 0.2493(15) 0.0059(9) 0.101(6) Uani 1 1 d . . . . .
H8A H 0.2834 0.2408 0.0177 0.151 Uiso 1 1 calc R U . . .
H8B H 0.2211 0.3272 -0.0189 0.151 Uiso 1 1 calc R U . . .
H8C H 0.2130 0.1832 -0.0271 0.151 Uiso 1 1 calc R U . . .
C9 C 0.2395(6) 0.1272(11) 0.1089(10) 0.078(5) Uani 1 1 d . . . . .
H9A H 0.2295 0.1031 0.1543 0.117 Uiso 1 1 calc R U . . .
H9B H 0.2878 0.1292 0.1181 0.117 Uiso 1 1 calc R U . . .
H9C H 0.2196 0.0686 0.0694 0.117 Uiso 1 1 calc R U . . .
C10 C 0.4160(4) 0.5063(9) 0.2100(6) 0.031(2) Uani 1 1 d . . . . .
C11 C 0.4574(5) 0.3898(9) 0.2272(8) 0.048(3) Uani 1 1 d . . . . .
H11A H 0.5046 0.4095 0.2369 0.072 Uiso 1 1 calc R U . . .
H11B H 0.4432 0.3346 0.1847 0.072 Uiso 1 1 calc R U . . .
H11C H 0.4508 0.3506 0.2711 0.072 Uiso 1 1 calc R U . . .
C12 C 0.4366(5) 0.5940(11) 0.2732(7) 0.052(3) Uani 1 1 d . . . . .
H12A H 0.4106 0.6687 0.2598 0.078 Uiso 1 1 calc R U . . .
H12B H 0.4840 0.6126 0.2839 0.078 Uiso 1 1 calc R U . . .
H12C H 0.4286 0.5580 0.3172 0.078 Uiso 1 1 calc R U . . .
C13 C 0.4299(6) 0.5677(12) 0.1432(9) 0.067(4) Uani 1 1 d . . . . .
H13A H 0.4071 0.6463 0.1339 0.100 Uiso 1 1 calc R U . . .
H13B H 0.4134 0.5160 0.0993 0.100 Uiso 1 1 calc R U . . .
H13C H 0.4779 0.5800 0.1537 0.100 Uiso 1 1 calc R U . . .
C14 C 0.1281(5) 0.5756(9) 0.2306(6) 0.035(2) Uani 1 1 d . . . . .
C15 C 0.1237(4) 0.6930(8) 0.2000(5) 0.0243(18) Uani 1 1 d . . . . .
H15 H 0.1382 0.7655 0.2273 0.029 Uiso 1 1 calc R U . . .
C16 C 0.0940(4) 0.6856(8) 0.1219(5) 0.0219(17) Uani 1 1 d . . . . .
C17 C 0.0835(4) 0.5630(8) 0.1047(5) 0.0258(18) Uani 1 1 d . . . . .
H17 H 0.0650 0.5302 0.0564 0.031 Uiso 1 1 calc R U . . .
C18 C 0.1051(4) 0.4952(8) 0.1716(5) 0.029(2) Uani 1 1 d . . . . .
H18 H 0.1040 0.4093 0.1755 0.035 Uiso 1 1 calc R U . . .
C19 C 0.1434(7) 0.5475(10) 0.3137(6) 0.048(3) Uani 1 1 d . . . . .
C20 C 0.1310(11) 0.4152(15) 0.3243(9) 0.097(6) Uani 1 1 d . U . . .
H20A H 0.1655 0.3664 0.3126 0.145 Uiso 1 1 calc R U . . .
H20B H 0.0872 0.3923 0.2913 0.145 Uiso 1 1 calc R U . . .
H20C H 0.1324 0.4010 0.3759 0.145 Uiso 1 1 calc R U . . .
C21 C 0.2094(6) 0.5966(15) 0.3596(6) 0.069(4) Uani 1 1 d . . . . .
H21A H 0.2133 0.6817 0.3465 0.103 Uiso 1 1 calc R U . . .
H21B H 0.2453 0.5494 0.3499 0.103 Uiso 1 1 calc R U . . .
H21C H 0.2126 0.5908 0.4123 0.103 Uiso 1 1 calc R U . . .
C22 C 0.0897(6) 0.6135(15) 0.3397(7) 0.071(4) Uani 1 1 d . U . . .
H22A H 0.0993 0.6034 0.3934 0.106 Uiso 1 1 calc R U . . .
H22B H 0.0459 0.5790 0.3143 0.106 Uiso 1 1 calc R U . . .
H22C H 0.0899 0.7000 0.3278 0.106 Uiso 1 1 calc R U . . .
C23 C 0.0675(4) 0.7945(8) 0.0716(5) 0.0266(19) Uani 1 1 d . . . . .
C24 C 0.0124(5) 0.8520(10) 0.0985(7) 0.047(3) Uani 1 1 d . . . . .
H24A H -0.0213 0.7906 0.0987 0.070 Uiso 1 1 calc R U . . .
H24B H -0.0085 0.9184 0.0652 0.070 Uiso 1 1 calc R U . . .
H24C H 0.0317 0.8837 0.1489 0.070 Uiso 1 1 calc R U . . .
C25 C 0.0362(5) 0.7540(10) -0.0087(5) 0.037(2) Uani 1 1 d . . . . .
H25A H 0.0707 0.7191 -0.0277 0.055 Uiso 1 1 calc R U . . .
H25B H 0.0161 0.8241 -0.0391 0.055 Uiso 1 1 calc R U . . .
H25C H 0.0019 0.6929 -0.0108 0.055 Uiso 1 1 calc R U . . .
C26 C 0.1228(5) 0.8863(9) 0.0762(7) 0.044(3) Uani 1 1 d . . . . .
H26A H 0.1403 0.9160 0.1273 0.066 Uiso 1 1 calc R U . . .
H26B H 0.1049 0.9545 0.0429 0.066 Uiso 1 1 calc R U . . .
H26C H 0.1587 0.8473 0.0614 0.066 Uiso 1 1 calc R U . . .
C27 C 0.3749(4) 0.9861(8) 0.3024(5) 0.029(2) Uani 1 1 d . . . . .
C28 C 0.3608(6) 1.1049(9) 0.3133(6) 0.045(3) Uani 1 1 d . . . . .
H28 H 0.3433 1.1564 0.2717 0.054 Uiso 1 1 calc R U . . .
C29 C 0.3719(7) 1.1509(12) 0.3846(7) 0.063(4) Uani 1 1 d . . . . .
H29 H 0.3612 1.2328 0.3916 0.075 Uiso 1 1 calc R U . . .
C30 C 0.3981(7) 1.0772(11) 0.4443(6) 0.059(3) Uani 1 1 d . . . . .
H30 H 0.4057 1.1080 0.4931 0.071 Uiso 1 1 calc R U . . .
C31 C 0.4136(6) 0.9594(11) 0.4342(6) 0.047(3) Uani 1 1 d . . . . .
H31 H 0.4330 0.9094 0.4761 0.057 Uiso 1 1 calc R U . . .
C32 C 0.4009(5) 0.9118(9) 0.3627(5) 0.036(2) Uani 1 1 d . . . . .
H32 H 0.4102 0.8291 0.3558 0.043 Uiso 1 1 calc R U . . .
C33 C 0.3301(4) 0.8621(7) 0.1955(5) 0.0197(16) Uani 1 1 d . . . . .
C34 C 0.3231(4) 0.8352(7) 0.1169(5) 0.0201(16) Uani 1 1 d . . . . .
C35 C 0.2803(4) 0.7448(9) 0.0869(5) 0.0283(19) Uani 1 1 d . . . . .
C36 C 0.2434(4) 0.6768(8) 0.0333(4) 0.0234(17) Uani 1 1 d . . . . .
C37 C 0.1982(4) 0.5928(8) 0.0086(5) 0.0250(18) Uani 1 1 d . . . . .
C38 C 0.3598(5) 0.8953(9) 0.0726(6) 0.039(3) Uani 1 1 d . . . . .
C39 C 0.3595(5) 0.8497(9) 0.0053(5) 0.034(2) Uani 1 1 d . . . . .
H39 H 0.3388 0.7733 -0.0089 0.041 Uiso 1 1 calc R U . . .
C40 C 0.3876(6) 0.9075(10) -0.0445(6) 0.045(3) Uani 1 1 d . . . . .
H40 H 0.3863 0.8709 -0.0905 0.055 Uiso 1 1 calc R U . . .
C41 C 0.4169(5) 1.0189(10) -0.0245(6) 0.041(2) Uani 1 1 d . . . . .
H41 H 0.4366 1.0598 -0.0569 0.049 Uiso 1 1 calc R U . . .
C42 C 0.4180(5) 1.0712(9) 0.0413(7) 0.042(3) Uani 1 1 d . . . . .
H42 H 0.4383 1.1483 0.0546 0.051 Uiso 1 1 calc R U . . .
C43 C 0.3893(4) 1.0110(9) 0.0889(5) 0.032(2) Uani 1 1 d . . . . .
H43 H 0.3895 1.0493 0.1340 0.038 Uiso 1 1 calc R U . . .
C44 C 0.1694(4) 0.5442(9) -0.0665(5) 0.0278(19) Uani 1 1 d . . . . .
C45 C 0.1050(5) 0.4973(9) -0.0908(5) 0.032(2) Uani 1 1 d . . . . .
H45 H 0.0787 0.4974 -0.0578 0.039 Uiso 1 1 calc R U . . .
C46 C 0.0783(6) 0.4506(10) -0.1613(6) 0.041(2) Uani 1 1 d . . . . .
H46 H 0.0342 0.4193 -0.1766 0.049 Uiso 1 1 calc R U . . .
C47 C 0.1161(6) 0.4500(10) -0.2092(5) 0.048(3) Uani 1 1 d . . . . .
H47 H 0.0987 0.4179 -0.2578 0.058 Uiso 1 1 calc R U . . .
C48 C 0.1803(6) 0.4969(11) -0.1855(6) 0.047(3) Uani 1 1 d . . . . .
H48 H 0.2067 0.4958 -0.2184 0.056 Uiso 1 1 calc R U . . .
C49 C 0.2065(5) 0.5446(10) -0.1162(5) 0.039(2) Uani 1 1 d . . . . .
H49 H 0.2500 0.5782 -0.1019 0.047 Uiso 1 1 calc R U . . .
N1 N 0.3669(4) 0.9483(6) 0.2286(4) 0.0247(15) Uani 1 1 d . . . . .
S1 S 0.27898(10) 0.77284(19) 0.23498(12) 0.0249(4) Uani 1 1 d . . . . .
U1 U 0.21825(2) 0.58220(3) 0.14805(2) 0.01832(10) Uani 1 1 d . . . . .


_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
C1 C2 1.376(15) . ?
C1 C5 1.405(16) . ?
C1 C6 1.524(14) . ?
C1 U1 2.784(9) . ?
C2 C3 1.400(12) . ?
C2 U1 2.798(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.425(12) . ?
C3 C10 1.528(12) . ?
C3 U1 2.819(8) . ?
C4 C5 1.429(13) . ?
C4 U1 2.711(9) . ?
C4 H4 0.9500 . ?
C5 U1 2.674(10) . ?
C5 H5 0.9500 . ?
C6 C9 1.412(16) . ?
C6 C7 1.419(16) . ?
C6 C8 1.73(2) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.494(15) . ?
C10 C11 1.532(13) . ?
C10 C13 1.536(15) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C18 1.394(13) . ?
C14 C15 1.409(13) . ?
C14 C19 1.537(14) . ?
C14 U1 2.796(9) . ?
C15 C16 1.423(12) . ?
C15 U1 2.756(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(12) . ?
C16 C23 1.529(12) . ?
C16 U1 2.759(8) . ?
C17 C18 1.421(13) . ?
C17 U1 2.714(8) . ?
C17 H17 0.9500 . ?
C18 U1 2.726(8) . ?
C18 H18 0.9500 . ?
C19 C21 1.500(17) . ?
C19 C20 1.505(18) . ?
C19 C22 1.542(17) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C26 1.525(13) . ?
C23 C25 1.528(13) . ?
C23 C24 1.537(13) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.373(13) . ?
C27 C32 1.376(13) . ?
C27 N1 1.415(11) . ?
C28 C29 1.391(15) . ?
C28 H28 0.9500 . ?
C29 C30 1.366(18) . ?
C29 H29 0.9500 . ?
C30 C31 1.366(17) . ?
C30 H30 0.9500 . ?
C31 C32 1.399(14) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 N1 1.267(10) . ?
C33 C34 1.476(11) . ?
C33 S1 1.779(8) . ?
C34 C35 1.350(12) . ?
C34 C38 1.457(12) . ?
C35 C36 1.311(12) . ?
C35 U1 2.677(9) . ?
C36 C37 1.309(12) . ?
C36 U1 2.600(8) . ?
C37 C44 1.467(12) . ?
C37 U1 2.542(8) . ?
C38 C39 1.365(15) . ?
C38 C43 1.412(14) . ?
C39 C40 1.406(13) . ?
C39 H39 0.9500 . ?
C40 C41 1.375(15) . ?
C40 H40 0.9500 . ?
C41 C42 1.364(16) . ?
C41 H41 0.9500 . ?
C42 C43 1.394(13) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C49 1.391(13) . ?
C44 C45 1.393(13) . ?
C45 C46 1.382(13) . ?
C45 H45 0.9500 . ?
C46 C47 1.372(16) . ?
C46 H46 0.9500 . ?
C47 C48 1.390(16) . ?
C47 H47 0.9500 . ?
C48 C49 1.364(14) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
S1 U1 2.737(2) . ?

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
C2 C1 C5 106.9(8) . . ?
C2 C1 C6 128.9(12) . . ?
C5 C1 C6 123.2(12) . . ?
C2 C1 U1 76.3(5) . . ?
C5 C1 U1 70.8(5) . . ?
C6 C1 U1 127.3(7) . . ?
C1 C2 C3 111.4(9) . . ?
C1 C2 U1 75.2(5) . . ?
C3 C2 U1 76.4(5) . . ?
C1 C2 H2 124.3 . . ?
C3 C2 H2 124.3 . . ?
U1 C2 H2 115.8 . . ?
C2 C3 C4 106.1(8) . . ?
C2 C3 C10 126.9(8) . . ?
C4 C3 C10 123.4(8) . . ?
C2 C3 U1 74.7(5) . . ?
C4 C3 U1 70.9(5) . . ?
C10 C3 U1 136.0(6) . . ?
C3 C4 C5 107.1(8) . . ?
C3 C4 U1 79.3(5) . . ?
C5 C4 U1 73.2(5) . . ?
C3 C4 H4 126.5 . . ?
C5 C4 H4 126.5 . . ?
U1 C4 H4 113.5 . . ?
C1 C5 C4 108.5(9) . . ?
C1 C5 U1 79.5(6) . . ?
C4 C5 U1 76.0(5) . . ?
C1 C5 H5 125.8 . . ?
C4 C5 H5 125.8 . . ?
U1 C5 H5 111.3 . . ?
C9 C6 C7 123.0(12) . . ?
C9 C6 C1 111.3(10) . . ?
C7 C6 C1 118.9(10) . . ?
C9 C6 C8 96.0(13) . . ?
C7 C6 C8 96.3(13) . . ?
C1 C6 C8 104.3(12) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C3 114.5(8) . . ?
C12 C10 C11 111.3(9) . . ?
C3 C10 C11 105.8(8) . . ?
C12 C10 C13 106.9(10) . . ?
C3 C10 C13 110.3(9) . . ?
C11 C10 C13 108.0(9) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C18 C14 C15 107.0(9) . . ?
C18 C14 C19 127.2(9) . . ?
C15 C14 C19 124.9(9) . . ?
C18 C14 U1 72.6(5) . . ?
C15 C14 U1 73.7(5) . . ?
C19 C14 U1 127.3(7) . . ?
C14 C15 C16 109.1(8) . . ?
C14 C15 U1 76.9(5) . . ?
C16 C15 U1 75.1(5) . . ?
C14 C15 H15 125.5 . . ?
C16 C15 H15 125.5 . . ?
U1 C15 H15 114.6 . . ?
C17 C16 C15 106.7(8) . . ?
C17 C16 C23 128.0(8) . . ?
C15 C16 C23 124.3(8) . . ?
C17 C16 U1 73.5(5) . . ?
C15 C16 U1 75.0(5) . . ?
C23 C16 U1 125.9(5) . . ?
C16 C17 C18 108.5(8) . . ?
C16 C17 U1 77.0(5) . . ?
C18 C17 U1 75.3(5) . . ?
C16 C17 H17 125.7 . . ?
C18 C17 H17 125.7 . . ?
U1 C17 H17 114.1 . . ?
C14 C18 C17 108.6(8) . . ?
C14 C18 U1 78.2(5) . . ?
C17 C18 U1 74.4(5) . . ?
C14 C18 H18 125.7 . . ?
C17 C18 H18 125.7 . . ?
U1 C18 H18 113.9 . . ?
C21 C19 C20 116.1(13) . . ?
C21 C19 C14 113.0(9) . . ?
C20 C19 C14 109.9(10) . . ?
C21 C19 C22 106.6(10) . . ?
C20 C19 C22 104.1(12) . . ?
C14 C19 C22 106.3(10) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C23 C25 110.1(9) . . ?
C26 C23 C16 110.8(7) . . ?
C25 C23 C16 110.8(7) . . ?
C26 C23 C24 110.3(8) . . ?
C25 C23 C24 107.8(8) . . ?
C16 C23 C24 106.9(8) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 119.6(9) . . ?
C28 C27 N1 117.5(9) . . ?
C32 C27 N1 122.7(9) . . ?
C27 C28 C29 120.8(11) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 119.4(11) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 120.3(11) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C32 120.5(11) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C27 C32 C31 119.3(10) . . ?
C27 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
N1 C33 C34 120.6(7) . . ?
N1 C33 S1 124.4(7) . . ?
C34 C33 S1 114.9(6) . . ?
C35 C34 C38 119.7(8) . . ?
C35 C34 C33 115.0(7) . . ?
C38 C34 C33 125.2(8) . . ?
C36 C35 C34 156.0(9) . . ?
C36 C35 U1 72.4(5) . . ?
C34 C35 U1 131.6(6) . . ?
C37 C36 C35 151.5(9) . . ?
C37 C36 U1 72.8(5) . . ?
C35 C36 U1 78.9(5) . . ?
C36 C37 C44 130.4(8) . . ?
C36 C37 U1 77.7(5) . . ?
C44 C37 U1 151.3(6) . . ?
C39 C38 C43 114.5(9) . . ?
C39 C38 C34 120.9(9) . . ?
C43 C38 C34 124.0(10) . . ?
C38 C39 C40 124.9(9) . . ?
C38 C39 H39 117.6 . . ?
C40 C39 H39 117.6 . . ?
C41 C40 C39 117.7(10) . . ?
C41 C40 H40 121.2 . . ?
C39 C40 H40 121.2 . . ?
C42 C41 C40 120.8(9) . . ?
C42 C41 H41 119.6 . . ?
C40 C41 H41 119.6 . . ?
C41 C42 C43 119.6(10) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C42 C43 C38 122.5(10) . . ?
C42 C43 H43 118.7 . . ?
C38 C43 H43 118.7 . . ?
C49 C44 C45 117.8(8) . . ?
C49 C44 C37 119.9(8) . . ?
C45 C44 C37 122.3(8) . . ?
C46 C45 C44 122.0(9) . . ?
C46 C45 H45 119.0 . . ?
C44 C45 H45 119.0 . . ?
C47 C46 C45 119.3(10) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C46 C47 C48 119.1(9) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 H47 120.4 . . ?
C49 C48 C47 121.7(10) . . ?
C49 C48 H48 119.1 . . ?
C47 C48 H48 119.1 . . ?
C48 C49 C44 120.1(9) . . ?
C48 C49 H49 120.0 . . ?
C44 C49 H49 120.0 . . ?
C33 N1 C27 125.6(8) . . ?
C33 S1 U1 113.9(3) . . ?
C37 U1 C36 29.5(3) . . ?
C37 U1 C5 115.0(3) . . ?
C36 U1 C5 127.9(3) . . ?
C37 U1 C35 58.2(3) . . ?
C36 U1 C35 28.7(3) . . ?
C5 U1 C35 132.3(3) . . ?
C37 U1 C4 125.5(3) . . ?
C36 U1 C4 120.3(3) . . ?
C5 U1 C4 30.8(3) . . ?
C35 U1 C4 109.3(3) . . ?
C37 U1 C17 81.8(3) . . ?
C36 U1 C17 103.6(3) . . ?
C5 U1 C17 101.5(3) . . ?
C35 U1 C17 121.6(3) . . ?
C4 U1 C17 128.9(3) . . ?
C37 U1 C18 107.7(3) . . ?
C36 U1 C18 133.2(3) . . ?
C5 U1 C18 76.5(3) . . ?
C35 U1 C18 150.5(3) . . ?
C4 U1 C18 99.9(3) . . ?
C17 U1 C18 30.3(3) . . ?
C37 U1 S1 119.3(2) . . ?
C36 U1 S1 90.97(19) . . ?
C5 U1 S1 114.2(2) . . ?
C35 U1 S1 62.9(2) . . ?
C4 U1 S1 86.0(2) . . ?
C17 U1 S1 119.91(19) . . ?
C18 U1 S1 116.5(2) . . ?
C37 U1 C15 115.8(3) . . ?
C36 U1 C15 118.0(3) . . ?
C5 U1 C15 113.0(3) . . ?
C35 U1 C15 110.8(3) . . ?
C4 U1 C15 117.7(3) . . ?
C17 U1 C15 48.8(3) . . ?
C18 U1 C15 48.5(3) . . ?
S1 U1 C15 72.71(18) . . ?
C37 U1 C16 86.7(3) . . ?
C36 U1 C16 96.0(3) . . ?
C5 U1 C16 125.6(3) . . ?
C35 U1 C16 101.9(3) . . ?
C4 U1 C16 143.7(3) . . ?
C17 U1 C16 29.5(2) . . ?
C18 U1 C16 49.2(3) . . ?
S1 U1 C16 92.13(18) . . ?
C15 U1 C16 29.9(2) . . ?
C37 U1 C1 85.4(3) . . ?
C36 U1 C1 100.4(3) . . ?
C5 U1 C1 29.7(3) . . ?
C35 U1 C1 114.7(3) . . ?
C4 U1 C1 49.5(3) . . ?
C17 U1 C1 100.9(3) . . ?
C18 U1 C1 87.5(3) . . ?
S1 U1 C1 133.6(2) . . ?
C15 U1 C1 134.3(3) . . ?
C16 U1 C1 130.4(3) . . ?
C37 U1 C14 130.5(3) . . ?
C36 U1 C14 144.9(3) . . ?
C5 U1 C14 83.8(3) . . ?
C35 U1 C14 139.4(3) . . ?
C4 U1 C14 94.6(3) . . ?
C17 U1 C14 49.0(3) . . ?
C18 U1 C14 29.2(3) . . ?
S1 U1 C14 87.6(2) . . ?
C15 U1 C14 29.4(3) . . ?
C16 U1 C14 49.1(3) . . ?
C1 U1 C14 105.9(3) . . ?

_refine_diff_density_max         6.238
_refine_diff_density_min         -4.244
_refine_diff_density_rms         0.213

####################################################################### 
# 
# 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_compound6
_audit_block_doi                 10.5517/ccdc.csd.cc1nbcn0
_database_code_depnum_ccdc_archive 'CCDC 1529312'
_audit_update_record             
;
2017-01-24 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;

_audit_creation_date             2017-01-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H68 N2 U, C6 H14'
_chemical_formula_sum            'C64 H82 N2 U'
_chemical_formula_weight         1117.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         C1H1N1U1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9194(4)
_cell_length_b                   14.2942(5)
_cell_length_c                   18.0576(5)
_cell_angle_alpha                76.408(3)
_cell_angle_beta                 88.112(3)
_cell_angle_gamma                86.399(3)
_cell_volume                     2733.65(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11002
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.0830
_cell_measurement_theta_min      3.9300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.009
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.6a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.821
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25416
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.821
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.971
_diffrn_reflns_theta_min         3.291
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.821
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -16.00  11.00   1.00    8.00    --   12.76 -37.00  30.00   27
  2  ω    -19.00  23.00   1.00    8.00    --  -11.04 -99.00-120.00   42
  3  ω    -47.00  39.00   1.00    8.00    --   12.76 -77.00-120.00   86
  4  ω    -12.00  78.00   1.00    8.00    --   12.76  37.00-180.00   90
  5  ω    -15.00  87.00   1.00    8.00    --   12.76  77.00   0.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0574535000
_diffrn_orient_matrix_UB_12      0.0203883000
_diffrn_orient_matrix_UB_13      0.0097174000
_diffrn_orient_matrix_UB_21      -0.0114694000
_diffrn_orient_matrix_UB_22      0.0196594000
_diffrn_orient_matrix_UB_23      -0.0391779000
_diffrn_orient_matrix_UB_31      -0.0283785000
_diffrn_orient_matrix_UB_32      -0.0425735000
_diffrn_orient_matrix_UB_33      -0.0021001000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11453
_reflns_number_total             13062
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.6a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.589
_refine_diff_density_min         -1.681
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         13062
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0365P)²+6.4817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0977
_refine_ls_wR_factor_ref         0.1037
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C14) = Uanis(C15)
Uanis(C19) = Uanis(C22)
Uanis(C23) = Uanis(C26)
3.a Ternary CH refined with riding coordinates:
 C34(H34)
3.b Secondary CH2 refined with riding coordinates:
 C60(H60A,H60B), C61(H61A,H61B), C62(H62A,H62B), C63(H63A,H63B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C15(H15), C17(H17), C18(H18), C28(H28), C29(H29),
 C31(H31), C32(H32), C35(H35), C37(H37), C38(H38), C40(H40), C41(H41), C48(H48),
  C49(H49), C50(H50), C51(H51), C52(H52), C54(H54), C55(H55), C56(H56),
 C57(H57), C58(H58)
3.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,
 H26B,H26C), C33(H33A,H33B,H33C), C42(H42A,H42B,H42C), C59(H59A,H59B,H59C),
 C64(H64A,H64B,H64C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0654(4) 0.1399(3) 0.8562(2) 0.0140(9) Uani 1 1 d . . . . .
C2 C 1.1643(4) 0.1622(3) 0.8032(2) 0.0133(9) Uani 1 1 d . . . . .
H2 H 1.2113 0.2155 0.7976 0.016 Uiso 1 1 calc R . . . .
C3 C 1.1813(4) 0.0909(3) 0.7596(2) 0.0173(9) Uani 1 1 d . . . . .
C4 C 1.0871(5) 0.0265(3) 0.7852(2) 0.0185(10) Uani 1 1 d . . . . .
H4 H 1.0739 -0.0273 0.7665 0.022 Uiso 1 1 calc R . . . .
C5 C 1.0170(5) 0.0557(3) 0.8427(2) 0.0180(9) Uani 1 1 d . . . . .
H5 H 0.9497 0.0250 0.8681 0.022 Uiso 1 1 calc R . . . .
C6 C 1.0405(4) 0.1831(3) 0.9253(2) 0.0163(9) Uani 1 1 d . . . . .
C7 C 1.1485(5) 0.1507(3) 0.9796(2) 0.0192(10) Uani 1 1 d . . . . .
H7A H 1.1532 0.0817 0.9964 0.029 Uiso 1 1 calc GR . . . .
H7B H 1.1362 0.1786 1.0230 0.029 Uiso 1 1 calc GR . . . .
H7C H 1.2235 0.1717 0.9535 0.029 Uiso 1 1 calc GR . . . .
C8 C 1.0322(5) 0.2934(3) 0.9030(2) 0.0193(10) Uani 1 1 d . . . . .
H8A H 1.1045 0.3159 0.8743 0.029 Uiso 1 1 calc GR . . . .
H8B H 1.0258 0.3180 0.9481 0.029 Uiso 1 1 calc GR . . . .
H8C H 0.9611 0.3154 0.8724 0.029 Uiso 1 1 calc GR . . . .
C9 C 0.9216(5) 0.1483(4) 0.9680(3) 0.0223(10) Uani 1 1 d . . . . .
H9A H 0.8533 0.1684 0.9347 0.033 Uiso 1 1 calc GR . . . .
H9B H 0.9101 0.1755 1.0117 0.033 Uiso 1 1 calc GR . . . .
H9C H 0.9272 0.0792 0.9841 0.033 Uiso 1 1 calc GR . . . .
C10 C 1.2873(5) 0.0796(3) 0.7054(3) 0.0216(10) Uani 1 1 d . . . . .
C11 C 1.3402(6) -0.0255(4) 0.7266(3) 0.0322(13) Uani 1 1 d . . . . .
H11A H 1.3644 -0.0416 0.7789 0.048 Uiso 1 1 calc GR . . . .
H11B H 1.4103 -0.0327 0.6945 0.048 Uiso 1 1 calc GR . . . .
H11C H 1.2788 -0.0677 0.7196 0.048 Uiso 1 1 calc GR . . . .
C12 C 1.2469(6) 0.1023(4) 0.6223(3) 0.0363(14) Uani 1 1 d . . . . .
H12A H 1.1849 0.0597 0.6170 0.054 Uiso 1 1 calc GR . . . .
H12B H 1.3162 0.0937 0.5900 0.054 Uiso 1 1 calc GR . . . .
H12C H 1.2142 0.1678 0.6079 0.054 Uiso 1 1 calc GR . . . .
C13 C 1.3896(5) 0.1456(3) 0.7114(3) 0.0242(11) Uani 1 1 d . . . . .
H13A H 1.3573 0.2114 0.7004 0.036 Uiso 1 1 calc GR . . . .
H13B H 1.4542 0.1385 0.6754 0.036 Uiso 1 1 calc GR . . . .
H13C H 1.4214 0.1284 0.7620 0.036 Uiso 1 1 calc GR . . . .
C14 C 0.8539(5) 0.0677(4) 0.6312(3) 0.0265(8) Uani 1 1 d . . . . .
C15 C 0.9268(5) 0.1322(4) 0.5752(3) 0.0265(8) Uani 1 1 d . . . . .
H15 H 0.9988 0.1147 0.5517 0.032 Uiso 1 1 calc R . . . .
C16 C 0.8711(4) 0.2250(3) 0.5627(2) 0.0171(9) Uani 1 1 d . . . . .
C17 C 0.7696(6) 0.2245(4) 0.6128(3) 0.0357(13) Uani 1 1 d . . . . .
H17 H 0.7195 0.2775 0.6183 0.043 Uiso 1 1 calc R . . . .
C18 C 0.7587(6) 0.1300(4) 0.6522(4) 0.0383(14) Uani 1 1 d . . . . .
H18 H 0.6970 0.1096 0.6880 0.046 Uiso 1 1 calc R . . . .
C19 C 0.8464(7) -0.0391(4) 0.6482(3) 0.0441(12) Uani 1 1 d . . . . .
C20 C 0.7704(7) -0.0665(5) 0.5900(3) 0.0483(18) Uani 1 1 d . . . . .
H20A H 0.6862 -0.0455 0.5961 0.073 Uiso 1 1 calc GR . . . .
H20B H 0.7767 -0.1353 0.5965 0.073 Uiso 1 1 calc GR . . . .
H20C H 0.7996 -0.0363 0.5398 0.073 Uiso 1 1 calc GR . . . .
C21 C 0.8151(7) -0.0871(4) 0.7283(3) 0.0488(19) Uani 1 1 d . . . . .
H21A H 0.8749 -0.0736 0.7617 0.073 Uiso 1 1 calc GR . . . .
H21B H 0.8148 -0.1555 0.7334 0.073 Uiso 1 1 calc GR . . . .
H21C H 0.7353 -0.0632 0.7417 0.073 Uiso 1 1 calc GR . . . .
C22 C 0.9810(7) -0.0844(4) 0.6319(3) 0.0441(12) Uani 1 1 d . . . . .
H22A H 1.0080 -0.0545 0.5812 0.066 Uiso 1 1 calc GR . . . .
H22B H 0.9773 -0.1525 0.6368 0.066 Uiso 1 1 calc GR . . . .
H22C H 1.0376 -0.0732 0.6680 0.066 Uiso 1 1 calc GR . . . .
C23 C 0.8920(7) 0.3089(4) 0.4947(3) 0.0433(11) Uani 1 1 d . . . . .
C24 C 0.8145(5) 0.2937(4) 0.4296(3) 0.0275(12) Uani 1 1 d . . . . .
H24A H 0.8380 0.2323 0.4189 0.041 Uiso 1 1 calc GR . . . .
H24B H 0.8277 0.3439 0.3849 0.041 Uiso 1 1 calc GR . . . .
H24C H 0.7292 0.2953 0.4443 0.041 Uiso 1 1 calc GR . . . .
C25 C 0.8699(6) 0.4060(4) 0.5078(3) 0.0403(15) Uani 1 1 d . . . . .
H25A H 0.7856 0.4150 0.5227 0.060 Uiso 1 1 calc GR . . . .
H25B H 0.8874 0.4529 0.4617 0.060 Uiso 1 1 calc GR . . . .
H25C H 0.9222 0.4136 0.5474 0.060 Uiso 1 1 calc GR . . . .
C26 C 1.0307(6) 0.3055(4) 0.4648(3) 0.0433(11) Uani 1 1 d . . . . .
H26A H 1.0834 0.3200 0.5016 0.065 Uiso 1 1 calc GR . . . .
H26B H 1.0389 0.3522 0.4173 0.065 Uiso 1 1 calc GR . . . .
H26C H 1.0534 0.2423 0.4574 0.065 Uiso 1 1 calc GR . . . .
C27 C 1.0362(4) 0.3888(3) 0.6968(3) 0.0172(9) Uani 1 1 d . . . . .
C28 C 1.1147(5) 0.3547(3) 0.6446(2) 0.0184(9) Uani 1 1 d . . . . .
H28 H 1.0847 0.3138 0.6172 0.022 Uiso 1 1 calc R . . . .
C29 C 1.2364(5) 0.3801(3) 0.6325(3) 0.0218(10) Uani 1 1 d . . . . .
H29 H 1.2864 0.3539 0.5991 0.026 Uiso 1 1 calc R . . . .
C30 C 1.2832(5) 0.4435(3) 0.6695(3) 0.0223(10) Uani 1 1 d . . . . .
C31 C 1.2042(5) 0.4816(3) 0.7188(3) 0.0224(10) Uani 1 1 d . . . . .
H31 H 1.2336 0.5255 0.7437 0.027 Uiso 1 1 calc R . . . .
C32 C 1.0850(5) 0.4566(3) 0.7321(3) 0.0196(10) Uani 1 1 d . . . . .
H32 H 1.0353 0.4847 0.7647 0.023 Uiso 1 1 calc R . . . .
C33 C 1.4145(5) 0.4752(4) 0.6546(3) 0.0350(13) Uani 1 1 d . . . . .
H33A H 1.4615 0.4307 0.6310 0.053 Uiso 1 1 calc GR . . . .
H33B H 1.4510 0.4765 0.7020 0.053 Uiso 1 1 calc GR . . . .
H33C H 1.4136 0.5385 0.6213 0.053 Uiso 1 1 calc GR . . . .
C34 C 0.8270(4) 0.3895(3) 0.7534(2) 0.0153(9) Uani 1 1 d . . . . .
H34 H 0.8643 0.4167 0.7917 0.018 Uiso 1 1 calc R . . . .
C35 C 0.7542(4) 0.4694(3) 0.6998(2) 0.0155(9) Uani 1 1 d . . . . .
H35 H 0.7154 0.4561 0.6586 0.019 Uiso 1 1 calc R . . . .
C36 C 0.6721(5) 0.6264(3) 0.6610(3) 0.0193(10) Uani 1 1 d . . . . .
C37 C 0.6665(5) 0.6386(3) 0.5830(3) 0.0227(10) Uani 1 1 d . . . . .
H37 H 0.7131 0.5972 0.5590 0.027 Uiso 1 1 calc R . . . .
C38 C 0.5915(5) 0.7126(3) 0.5400(3) 0.0283(12) Uani 1 1 d . . . . .
H38 H 0.5882 0.7191 0.4877 0.034 Uiso 1 1 calc R . . . .
C39 C 0.5221(5) 0.7765(3) 0.5728(3) 0.0246(11) Uani 1 1 d . . . . .
C40 C 0.5264(5) 0.7623(4) 0.6514(3) 0.0303(12) Uani 1 1 d . . . . .
H40 H 0.4778 0.8026 0.6755 0.036 Uiso 1 1 calc R . . . .
C41 C 0.6006(5) 0.6904(3) 0.6945(3) 0.0283(12) Uani 1 1 d . . . . .
H41 H 0.6035 0.6841 0.7469 0.034 Uiso 1 1 calc R . . . .
C42 C 0.4471(6) 0.8599(4) 0.5252(3) 0.0356(13) Uani 1 1 d . . . . .
H42A H 0.4984 0.9129 0.5066 0.053 Uiso 1 1 calc GR . . . .
H42B H 0.3812 0.8794 0.5558 0.053 Uiso 1 1 calc GR . . . .
H42C H 0.4140 0.8405 0.4829 0.053 Uiso 1 1 calc GR . . . .
C43 C 0.7452(4) 0.3107(3) 0.7937(3) 0.0181(9) Uani 1 1 d . . . . .
C44 C 0.7763(4) 0.2179(3) 0.7892(3) 0.0196(10) Uani 1 1 d . . . . .
C45 C 0.7032(4) 0.1411(3) 0.8265(3) 0.0187(9) Uani 1 1 d . . . . .
C46 C 0.6464(4) 0.0715(3) 0.8546(2) 0.0175(9) Uani 1 1 d . . . . .
C47 C 0.6373(5) 0.3416(3) 0.8358(3) 0.0204(10) Uani 1 1 d . . . . .
C48 C 0.5206(5) 0.3114(4) 0.8281(3) 0.0266(11) Uani 1 1 d . . . . .
H48 H 0.5102 0.2699 0.7964 0.032 Uiso 1 1 calc R . . . .
C49 C 0.4206(5) 0.3415(4) 0.8664(3) 0.0309(12) Uani 1 1 d . . . . .
H49 H 0.3433 0.3213 0.8596 0.037 Uiso 1 1 calc R . . . .
C50 C 0.4341(6) 0.4009(4) 0.9144(3) 0.0398(15) Uani 1 1 d . . . . .
H50 H 0.3667 0.4209 0.9408 0.048 Uiso 1 1 calc R . . . .
C51 C 0.5486(7) 0.4307(5) 0.9232(4) 0.054(2) Uani 1 1 d . . . . .
H51 H 0.5585 0.4707 0.9562 0.065 Uiso 1 1 calc R . . . .
C52 C 0.6488(6) 0.4025(4) 0.8843(3) 0.0387(14) Uani 1 1 d . . . . .
H52 H 0.7253 0.4244 0.8906 0.046 Uiso 1 1 calc R . . . .
C53 C 0.5682(4) -0.0046(3) 0.8882(2) 0.0152(9) Uani 1 1 d . . . . .
C54 C 0.6079(5) -0.1012(3) 0.8968(2) 0.0196(10) Uani 1 1 d . . . . .
H54 H 0.6860 -0.1172 0.8799 0.023 Uiso 1 1 calc R . . . .
C55 C 0.5307(5) -0.1735(3) 0.9309(3) 0.0253(11) Uani 1 1 d . . . . .
H55 H 0.5583 -0.2378 0.9377 0.030 Uiso 1 1 calc R . . . .
C56 C 0.4142(5) -0.1509(4) 0.9545(3) 0.0269(11) Uani 1 1 d . . . . .
H56 H 0.3630 -0.1997 0.9771 0.032 Uiso 1 1 calc R . . . .
C57 C 0.3733(5) -0.0559(4) 0.9445(3) 0.0266(11) Uani 1 1 d . . . . .
H57 H 0.2938 -0.0407 0.9598 0.032 Uiso 1 1 calc R . . . .
C58 C 0.4489(5) 0.0171(3) 0.9122(2) 0.0200(10) Uani 1 1 d . . . . .
H58 H 0.4205 0.0811 0.9064 0.024 Uiso 1 1 calc R . . . .
N1 N 0.9240(4) 0.3468(3) 0.7126(2) 0.0169(8) Uani 1 1 d . . . . .
N2 N 0.7455(4) 0.5539(3) 0.7104(2) 0.0198(8) Uani 1 1 d . . . . .
U1 U 0.95816(2) 0.18973(2) 0.71187(2) 0.01506(6) Uani 1 1 d . . . . .
C59 C 0.3537(8) 0.6764(6) 0.8389(5) 0.075(3) Uani 1 1 d . . . . .
H59A H 0.3997 0.7300 0.8132 0.112 Uiso 1 1 calc GR . . . .
H59B H 0.3669 0.6248 0.8133 0.112 Uiso 1 1 calc GR . . . .
H59C H 0.3802 0.6549 0.8906 0.112 Uiso 1 1 calc GR . . . .
C60 C 0.2234(8) 0.7061(6) 0.8384(5) 0.068(2) Uani 1 1 d . . . . .
H60A H 0.2134 0.7599 0.8626 0.082 Uiso 1 1 calc R . . . .
H60B H 0.2002 0.7302 0.7856 0.082 Uiso 1 1 calc R . . . .
C61 C 0.1360(8) 0.6360(6) 0.8742(6) 0.081(3) Uani 1 1 d . . . . .
H61A H 0.1547 0.6159 0.9280 0.097 Uiso 1 1 calc R . . . .
H61B H 0.1505 0.5799 0.8530 0.097 Uiso 1 1 calc R . . . .
C62 C 0.0037(7) 0.6647(5) 0.8680(4) 0.0564(19) Uani 1 1 d . . . . .
H62A H -0.0103 0.7208 0.8894 0.068 Uiso 1 1 calc R . . . .
H62B H -0.0143 0.6854 0.8142 0.068 Uiso 1 1 calc R . . . .
C63 C -0.0869(9) 0.5956(7) 0.9032(7) 0.092(3) Uani 1 1 d . . . . .
H63A H -0.0676 0.5714 0.9565 0.111 Uiso 1 1 calc R . . . .
H63B H -0.0790 0.5414 0.8792 0.111 Uiso 1 1 calc R . . . .
C64 C -0.2179(7) 0.6347(6) 0.8978(5) 0.067(2) Uani 1 1 d . . . . .
H64A H -0.2433 0.6475 0.8458 0.100 Uiso 1 1 calc GR . . . .
H64B H -0.2251 0.6933 0.9152 0.100 Uiso 1 1 calc GR . . . .
H64C H -0.2692 0.5882 0.9290 0.100 Uiso 1 1 calc GR . . . .


_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
C1 C2 1.421(6) . ?
C1 C5 1.419(6) . ?
C1 C6 1.526(6) . ?
C1 U1 2.810(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.426(6) . ?
C2 U1 2.787(4) . ?
C3 C4 1.417(6) . ?
C3 C10 1.517(7) . ?
C3 U1 2.794(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.397(7) . ?
C4 U1 2.727(4) . ?
C5 H5 0.9300 . ?
C5 U1 2.736(4) . ?
C6 C7 1.537(6) . ?
C6 C8 1.530(6) . ?
C6 C9 1.536(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.540(7) . ?
C10 C12 1.533(7) . ?
C10 C13 1.528(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.452(7) . ?
C14 C18 1.426(8) . ?
C14 C19 1.491(7) . ?
C14 U1 2.831(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.395(7) . ?
C15 U1 2.815(4) . ?
C16 C17 1.407(7) . ?
C16 C23 1.524(7) . ?
C16 U1 2.808(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(8) . ?
C17 U1 2.717(6) . ?
C18 H18 0.9300 . ?
C18 U1 2.730(5) . ?
C19 C20 1.497(8) . ?
C19 C21 1.487(8) . ?
C19 C22 1.615(10) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.535(7) . ?
C23 C25 1.465(8) . ?
C23 C26 1.593(10) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.403(6) . ?
C27 C32 1.418(6) . ?
C27 N1 1.390(6) . ?
C27 U1 2.970(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.396(7) . ?
C28 U1 2.997(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.376(7) . ?
C30 C31 1.398(7) . ?
C30 C33 1.527(7) . ?
C31 H31 0.9300 . ?
C31 C32 1.369(7) . ?
C32 H32 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34 0.9800 . ?
C34 C35 1.513(6) . ?
C34 C43 1.515(6) . ?
C34 N1 1.455(6) . ?
C35 H35 0.9300 . ?
C35 N2 1.265(5) . ?
C36 C37 1.382(6) . ?
C36 C41 1.396(7) . ?
C36 N2 1.421(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.392(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.377(7) . ?
C39 C40 1.389(7) . ?
C39 C42 1.507(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.372(7) . ?
C41 H41 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.368(6) . ?
C43 C47 1.481(7) . ?
C44 C45 1.422(6) . ?
C44 U1 2.458(5) . ?
C45 C46 1.206(6) . ?
C46 C53 1.433(6) . ?
C47 C48 1.392(7) . ?
C47 C52 1.386(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.374(7) . ?
C49 H49 0.9300 . ?
C49 C50 1.367(8) . ?
C50 H50 0.9300 . ?
C50 C51 1.371(9) . ?
C51 H51 0.9300 . ?
C51 C52 1.372(8) . ?
C52 H52 0.9300 . ?
C53 C54 1.395(6) . ?
C53 C58 1.398(7) . ?
C54 H54 0.9300 . ?
C54 C55 1.391(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.372(7) . ?
C56 H56 0.9300 . ?
C56 C57 1.375(7) . ?
C57 H57 0.9300 . ?
C57 C58 1.379(7) . ?
C58 H58 0.9300 . ?
N1 U1 2.256(4) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C59 C60 1.458(11) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C60 C61 1.451(11) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 C62 1.478(11) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C62 C63 1.464(11) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C63 C64 1.500(12) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?

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
C2 C1 C6 125.2(4) . . ?
C2 C1 U1 74.4(2) . . ?
C5 C1 C2 105.9(4) . . ?
C5 C1 C6 127.2(4) . . ?
C5 C1 U1 72.3(2) . . ?
C6 C1 U1 129.8(3) . . ?
C1 C2 H2 124.9 . . ?
C1 C2 C3 110.3(4) . . ?
C1 C2 U1 76.2(2) . . ?
C3 C2 H2 124.9 . . ?
C3 C2 U1 75.5(2) . . ?
U1 C2 H2 115.3 . . ?
C2 C3 C10 127.0(4) . . ?
C2 C3 U1 74.9(3) . . ?
C4 C3 C2 105.2(4) . . ?
C4 C3 C10 127.4(4) . . ?
C4 C3 U1 72.5(3) . . ?
C10 C3 U1 123.3(3) . . ?
C3 C4 H4 125.1 . . ?
C3 C4 U1 77.8(3) . . ?
C5 C4 C3 109.9(4) . . ?
C5 C4 H4 125.1 . . ?
C5 C4 U1 75.5(3) . . ?
U1 C4 H4 113.7 . . ?
C1 C5 H5 125.6 . . ?
C1 C5 U1 78.1(2) . . ?
C4 C5 C1 108.8(4) . . ?
C4 C5 H5 125.6 . . ?
C4 C5 U1 74.8(2) . . ?
U1 C5 H5 113.7 . . ?
C1 C6 C7 107.8(4) . . ?
C1 C6 C8 111.8(3) . . ?
C1 C6 C9 111.8(4) . . ?
C8 C6 C7 107.9(4) . . ?
C8 C6 C9 108.7(4) . . ?
C9 C6 C7 108.7(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 C11 108.7(4) . . ?
C3 C10 C12 112.0(4) . . ?
C3 C10 C13 111.2(4) . . ?
C12 C10 C11 108.2(4) . . ?
C13 C10 C11 108.4(4) . . ?
C13 C10 C12 108.3(4) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 131.2(5) . . ?
C15 C14 U1 74.5(3) . . ?
C18 C14 C15 103.6(5) . . ?
C18 C14 C19 122.6(5) . . ?
C18 C14 U1 71.2(3) . . ?
C19 C14 U1 131.8(3) . . ?
C14 C15 H15 125.6 . . ?
C14 C15 U1 75.7(3) . . ?
C16 C15 C14 108.7(5) . . ?
C16 C15 H15 125.6 . . ?
C16 C15 U1 75.4(2) . . ?
U1 C15 H15 115.3 . . ?
C15 C16 C17 109.0(5) . . ?
C15 C16 C23 127.0(5) . . ?
C15 C16 U1 75.9(3) . . ?
C17 C16 C23 122.4(5) . . ?
C17 C16 U1 71.7(3) . . ?
C23 C16 U1 129.9(3) . . ?
C16 C17 H17 126.6 . . ?
C16 C17 U1 78.9(3) . . ?
C18 C17 C16 106.8(5) . . ?
C18 C17 H17 126.6 . . ?
C18 C17 U1 75.8(3) . . ?
U1 C17 H17 111.6 . . ?
C14 C18 H18 124.2 . . ?
C14 C18 U1 79.1(3) . . ?
C17 C18 C14 111.6(6) . . ?
C17 C18 H18 124.2 . . ?
C17 C18 U1 74.8(3) . . ?
U1 C18 H18 113.7 . . ?
C14 C19 C20 110.1(5) . . ?
C14 C19 C22 107.3(5) . . ?
C20 C19 C22 102.2(5) . . ?
C21 C19 C14 116.3(5) . . ?
C21 C19 C20 114.3(6) . . ?
C21 C19 C22 105.3(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C16 C23 C24 106.9(4) . . ?
C16 C23 C26 110.8(5) . . ?
C24 C23 C26 105.6(5) . . ?
C25 C23 C16 116.6(5) . . ?
C25 C23 C24 111.9(5) . . ?
C25 C23 C26 104.7(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 115.9(4) . . ?
C28 C27 U1 77.5(2) . . ?
C32 C27 U1 147.9(3) . . ?
N1 C27 C28 116.7(4) . . ?
N1 C27 C32 127.2(4) . . ?
N1 C27 U1 46.7(2) . . ?
C27 C28 H28 118.9 . . ?
C27 C28 U1 75.3(2) . . ?
C29 C28 C27 122.1(4) . . ?
C29 C28 H28 118.9 . . ?
C29 C28 U1 143.0(3) . . ?
U1 C28 H28 55.7 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 121.0(4) . . ?
C30 C29 H29 119.5 . . ?
C29 C30 C31 117.4(4) . . ?
C29 C30 C33 121.6(5) . . ?
C31 C30 C33 120.9(4) . . ?
C30 C31 H31 118.8 . . ?
C32 C31 C30 122.5(4) . . ?
C32 C31 H31 118.8 . . ?
C27 C32 H32 119.5 . . ?
C31 C32 C27 121.0(4) . . ?
C31 C32 H32 119.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 H34 108.7 . . ?
C35 C34 C43 111.2(4) . . ?
C43 C34 H34 108.7 . . ?
N1 C34 H34 108.7 . . ?
N1 C34 C35 111.1(3) . . ?
N1 C34 C43 108.4(3) . . ?
C34 C35 H35 119.6 . . ?
N2 C35 C34 120.7(4) . . ?
N2 C35 H35 119.6 . . ?
C37 C36 C41 117.8(5) . . ?
C37 C36 N2 125.2(4) . . ?
C41 C36 N2 117.0(4) . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.3(4) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 119.0 . . ?
C39 C38 C37 122.0(5) . . ?
C39 C38 H38 119.0 . . ?
C38 C39 C40 117.2(5) . . ?
C38 C39 C42 121.5(5) . . ?
C40 C39 C42 121.3(5) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.6(5) . . ?
C41 C40 H40 119.2 . . ?
C36 C41 H41 119.5 . . ?
C40 C41 C36 121.1(5) . . ?
C40 C41 H41 119.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C34 118.5(4) . . ?
C44 C43 C47 125.4(4) . . ?
C47 C43 C34 116.1(4) . . ?
C43 C44 C45 120.7(4) . . ?
C43 C44 U1 117.8(3) . . ?
C45 C44 U1 121.4(3) . . ?
C46 C45 C44 174.7(5) . . ?
C45 C46 C53 174.1(5) . . ?
C48 C47 C43 121.7(4) . . ?
C52 C47 C43 121.0(5) . . ?
C52 C47 C48 117.3(5) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 C47 121.5(5) . . ?
C49 C48 H48 119.3 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.3(5) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 120.5 . . ?
C49 C50 C51 119.1(5) . . ?
C51 C50 H50 120.5 . . ?
C50 C51 H51 119.4 . . ?
C50 C51 C52 121.2(6) . . ?
C52 C51 H51 119.4 . . ?
C47 C52 H52 119.6 . . ?
C51 C52 C47 120.7(6) . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C46 121.2(4) . . ?
C54 C53 C58 118.7(4) . . ?
C58 C53 C46 120.1(4) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0(5) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 119.7 . . ?
C56 C55 C54 120.6(5) . . ?
C56 C55 H55 119.7 . . ?
C55 C56 H56 120.1 . . ?
C55 C56 C57 119.8(5) . . ?
C57 C56 H56 120.1 . . ?
C56 C57 H57 119.6 . . ?
C56 C57 C58 120.7(5) . . ?
C58 C57 H57 119.6 . . ?
C53 C58 H58 119.9 . . ?
C57 C58 C53 120.3(4) . . ?
C57 C58 H58 119.9 . . ?
C27 N1 C34 120.7(3) . . ?
C27 N1 U1 106.7(3) . . ?
C34 N1 U1 127.4(3) . . ?
C35 N2 C36 119.4(4) . . ?
C1 U1 C14 128.42(13) . . ?
C1 U1 C15 145.35(14) . . ?
C2 U1 C1 29.40(13) . . ?
C2 U1 C3 29.60(12) . . ?
C2 U1 C14 131.28(14) . . ?
C2 U1 C15 128.76(14) . . ?
C2 U1 C16 146.04(13) . . ?
C3 U1 C1 49.25(13) . . ?
C3 U1 C14 102.78(14) . . ?
C3 U1 C15 100.62(14) . . ?
C3 U1 C16 124.43(13) . . ?
C4 U1 C1 48.81(12) . . ?
C4 U1 C2 48.32(12) . . ?
C4 U1 C3 29.71(13) . . ?
C4 U1 C5 29.63(14) . . ?
C4 U1 C14 84.86(14) . . ?
C4 U1 C15 96.62(14) . . ?
C4 U1 C16 125.34(13) . . ?
C4 U1 C18 106.19(16) . . ?
C5 U1 C1 29.62(12) . . ?
C5 U1 C2 48.44(13) . . ?
C5 U1 C3 49.21(14) . . ?
C5 U1 C14 98.89(14) . . ?
C5 U1 C15 120.36(14) . . ?
C5 U1 C16 147.04(13) . . ?
C15 U1 C14 29.81(15) . . ?
C16 U1 C1 173.52(13) . . ?
C16 U1 C14 48.45(14) . . ?
C16 U1 C15 28.73(14) . . ?
C17 U1 C1 155.38(15) . . ?
C17 U1 C2 175.06(15) . . ?
C17 U1 C3 149.00(15) . . ?
C17 U1 C4 133.67(16) . . ?
C17 U1 C5 136.04(16) . . ?
C17 U1 C14 49.42(16) . . ?
C17 U1 C15 48.66(17) . . ?
C17 U1 C16 29.44(15) . . ?
C17 U1 C18 29.36(17) . . ?
C18 U1 C1 133.58(17) . . ?
C18 U1 C2 153.99(15) . . ?
C18 U1 C3 130.26(15) . . ?
C18 U1 C5 107.65(16) . . ?
C18 U1 C14 29.64(16) . . ?
C18 U1 C15 48.13(18) . . ?
C18 U1 C16 47.64(17) . . ?
C44 U1 C1 81.30(14) . . ?
C44 U1 C2 108.71(14) . . ?
C44 U1 C3 128.68(14) . . ?
C44 U1 C4 109.36(15) . . ?
C44 U1 C5 81.63(15) . . ?
C44 U1 C14 97.89(15) . . ?
C44 U1 C15 119.09(16) . . ?
C44 U1 C16 104.41(14) . . ?
C44 U1 C17 75.34(16) . . ?
C44 U1 C18 71.64(17) . . ?
N1 U1 C1 94.33(12) . . ?
N1 U1 C2 94.82(13) . . ?
N1 U1 C3 121.06(13) . . ?
N1 U1 C4 141.56(13) . . ?
N1 U1 C5 120.84(13) . . ?
N1 U1 C14 133.38(14) . . ?
N1 U1 C15 118.72(14) . . ?
N1 U1 C16 90.72(13) . . ?
N1 U1 C17 84.04(16) . . ?
N1 U1 C18 108.60(15) . . ?
N1 U1 C44 67.81(14) . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
C59 C60 H60A 107.6 . . ?
C59 C60 H60B 107.6 . . ?
H60A C60 H60B 107.0 . . ?
C61 C60 C59 119.0(8) . . ?
C61 C60 H60A 107.6 . . ?
C61 C60 H60B 107.6 . . ?
C60 C61 H61A 107.7 . . ?
C60 C61 H61B 107.7 . . ?
C60 C61 C62 118.5(8) . . ?
H61A C61 H61B 107.1 . . ?
C62 C61 H61A 107.7 . . ?
C62 C61 H61B 107.7 . . ?
C61 C62 H62A 107.3 . . ?
C61 C62 H62B 107.3 . . ?
H62A C62 H62B 106.9 . . ?
C63 C62 C61 119.9(8) . . ?
C63 C62 H62A 107.3 . . ?
C63 C62 H62B 107.3 . . ?
C62 C63 H63A 108.5 . . ?
C62 C63 H63B 108.5 . . ?
C62 C63 C64 115.2(8) . . ?
H63A C63 H63B 107.5 . . ?
C64 C63 H63A 108.5 . . ?
C64 C63 H63B 108.5 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 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
C1 C2 C3 C4 2.3(5) . . . . ?
C1 C2 C3 C10 -170.5(4) . . . . ?
C1 C2 C3 U1 69.0(3) . . . . ?
C2 C1 C5 C4 1.9(5) . . . . ?
C2 C1 C5 U1 -67.4(3) . . . . ?
C2 C1 C6 C7 -64.2(5) . . . . ?
C2 C1 C6 C8 54.3(6) . . . . ?
C2 C1 C6 C9 176.5(4) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C2 C3 C4 U1 68.4(3) . . . . ?
C2 C3 C10 C11 128.4(5) . . . . ?
C2 C3 C10 C12 -112.1(5) . . . . ?
C2 C3 C10 C13 9.2(6) . . . . ?
C3 C4 C5 C1 -0.5(5) . . . . ?
C3 C4 C5 U1 71.0(3) . . . . ?
C4 C3 C10 C11 -42.7(6) . . . . ?
C4 C3 C10 C12 76.7(6) . . . . ?
C4 C3 C10 C13 -161.9(4) . . . . ?
C5 C1 C2 C3 -2.6(5) . . . . ?
C5 C1 C2 U1 66.0(3) . . . . ?
C5 C1 C6 C7 98.8(5) . . . . ?
C5 C1 C6 C8 -142.8(5) . . . . ?
C5 C1 C6 C9 -20.6(6) . . . . ?
C6 C1 C2 C3 163.4(4) . . . . ?
C6 C1 C2 U1 -128.1(4) . . . . ?
C6 C1 C5 C4 -163.7(4) . . . . ?
C6 C1 C5 U1 127.0(4) . . . . ?
C10 C3 C4 C5 171.6(4) . . . . ?
C10 C3 C4 U1 -118.9(4) . . . . ?
C14 C15 C16 C17 4.5(5) . . . . ?
C14 C15 C16 C23 -161.3(5) . . . . ?
C14 C15 C16 U1 69.1(3) . . . . ?
C15 C14 C18 C17 0.6(6) . . . . ?
C15 C14 C18 U1 -68.1(3) . . . . ?
C15 C14 C19 C20 -77.6(8) . . . . ?
C15 C14 C19 C21 150.4(6) . . . . ?
C15 C14 C19 C22 32.9(8) . . . . ?
C15 C16 C17 C18 -4.0(6) . . . . ?
C15 C16 C17 U1 67.3(3) . . . . ?
C15 C16 C23 C24 80.6(7) . . . . ?
C15 C16 C23 C25 -153.5(6) . . . . ?
C15 C16 C23 C26 -33.9(7) . . . . ?
C16 C17 C18 C14 2.0(6) . . . . ?
C16 C17 C18 U1 73.5(4) . . . . ?
C17 C16 C23 C24 -83.4(6) . . . . ?
C17 C16 C23 C25 42.6(8) . . . . ?
C17 C16 C23 C26 162.1(5) . . . . ?
C18 C14 C15 C16 -3.1(5) . . . . ?
C18 C14 C15 U1 65.7(3) . . . . ?
C18 C14 C19 C20 81.2(7) . . . . ?
C18 C14 C19 C21 -50.8(8) . . . . ?
C18 C14 C19 C22 -168.3(5) . . . . ?
C19 C14 C15 C16 158.6(5) . . . . ?
C19 C14 C15 U1 -132.5(6) . . . . ?
C19 C14 C18 C17 -163.1(5) . . . . ?
C19 C14 C18 U1 128.2(5) . . . . ?
C23 C16 C17 C18 162.5(5) . . . . ?
C23 C16 C17 U1 -126.1(4) . . . . ?
C27 C28 C29 C30 -2.7(7) . . . . ?
C28 C27 C32 C31 -4.0(6) . . . . ?
C28 C27 N1 C34 -167.6(4) . . . . ?
C28 C27 N1 U1 36.2(4) . . . . ?
C28 C29 C30 C31 -0.4(7) . . . . ?
C28 C29 C30 C33 -177.6(4) . . . . ?
C29 C30 C31 C32 1.1(7) . . . . ?
C30 C31 C32 C27 1.2(7) . . . . ?
C32 C27 C28 C29 4.8(6) . . . . ?
C32 C27 C28 U1 148.9(4) . . . . ?
C32 C27 N1 C34 18.0(7) . . . . ?
C32 C27 N1 U1 -138.2(4) . . . . ?
C33 C30 C31 C32 178.3(5) . . . . ?
C34 C35 N2 C36 -177.2(4) . . . . ?
C34 C43 C44 C45 179.6(4) . . . . ?
C34 C43 C44 U1 -2.2(5) . . . . ?
C34 C43 C47 C48 132.4(5) . . . . ?
C34 C43 C47 C52 -47.4(6) . . . . ?
C35 C34 C43 C44 125.5(4) . . . . ?
C35 C34 C43 C47 -54.9(5) . . . . ?
C35 C34 N1 C27 83.7(5) . . . . ?
C35 C34 N1 U1 -125.4(3) . . . . ?
C36 C37 C38 C39 0.9(8) . . . . ?
C37 C36 C41 C40 0.7(8) . . . . ?
C37 C36 N2 C35 -40.9(7) . . . . ?
C37 C38 C39 C40 -2.1(8) . . . . ?
C37 C38 C39 C42 176.3(5) . . . . ?
C38 C39 C40 C41 2.7(8) . . . . ?
C39 C40 C41 C36 -2.1(9) . . . . ?
C41 C36 C37 C38 -0.1(7) . . . . ?
C41 C36 N2 C35 139.5(5) . . . . ?
C42 C39 C40 C41 -175.7(5) . . . . ?
C43 C34 C35 N2 117.0(5) . . . . ?
C43 C34 N1 C27 -153.8(4) . . . . ?
C43 C34 N1 U1 -3.0(5) . . . . ?
C43 C47 C48 C49 -179.0(5) . . . . ?
C43 C47 C52 C51 -179.8(6) . . . . ?
C44 C43 C47 C48 -48.1(7) . . . . ?
C44 C43 C47 C52 132.1(5) . . . . ?
C46 C53 C54 C55 178.9(4) . . . . ?
C46 C53 C58 C57 179.9(4) . . . . ?
C47 C43 C44 C45 0.0(7) . . . . ?
C47 C43 C44 U1 178.3(3) . . . . ?
C47 C48 C49 C50 -1.3(8) . . . . ?
C48 C47 C52 C51 0.4(9) . . . . ?
C48 C49 C50 C51 0.6(9) . . . . ?
C49 C50 C51 C52 0.5(11) . . . . ?
C50 C51 C52 C47 -1.0(11) . . . . ?
C52 C47 C48 C49 0.8(8) . . . . ?
C53 C54 C55 C56 1.6(7) . . . . ?
C54 C53 C58 C57 0.8(7) . . . . ?
C54 C55 C56 C57 -0.1(8) . . . . ?
C55 C56 C57 C58 -1.1(8) . . . . ?
C56 C57 C58 C53 0.8(7) . . . . ?
C58 C53 C54 C55 -1.9(7) . . . . ?
N1 C27 C28 C29 -170.2(4) . . . . ?
N1 C27 C28 U1 -26.1(3) . . . . ?
N1 C27 C32 C31 170.4(4) . . . . ?
N1 C34 C35 N2 -122.1(4) . . . . ?
N1 C34 C43 C44 3.1(6) . . . . ?
N1 C34 C43 C47 -177.3(4) . . . . ?
N2 C36 C37 C38 -179.7(5) . . . . ?
N2 C36 C41 C40 -179.7(5) . . . . ?
U1 C1 C2 C3 -68.5(3) . . . . ?
U1 C1 C5 C4 69.3(3) . . . . ?
U1 C1 C6 C7 -163.4(3) . . . . ?
U1 C1 C6 C8 -44.9(5) . . . . ?
U1 C1 C6 C9 77.3(4) . . . . ?
U1 C2 C3 C4 -66.7(3) . . . . ?
U1 C2 C3 C10 120.5(4) . . . . ?
U1 C3 C4 C5 -69.5(3) . . . . ?
U1 C3 C10 C11 -135.6(4) . . . . ?
U1 C3 C10 C12 -16.1(5) . . . . ?
U1 C3 C10 C13 105.2(4) . . . . ?
U1 C4 C5 C1 -71.5(3) . . . . ?
U1 C14 C15 C16 -68.8(3) . . . . ?
U1 C14 C18 C17 68.7(4) . . . . ?
U1 C14 C19 C20 174.6(4) . . . . ?
U1 C14 C19 C21 42.6(9) . . . . ?
U1 C14 C19 C22 -74.9(6) . . . . ?
U1 C15 C16 C17 -64.6(3) . . . . ?
U1 C15 C16 C23 129.7(5) . . . . ?
U1 C16 C17 C18 -71.3(4) . . . . ?
U1 C16 C23 C24 -176.0(3) . . . . ?
U1 C16 C23 C25 -50.0(8) . . . . ?
U1 C16 C23 C26 69.5(6) . . . . ?
U1 C17 C18 C14 -71.4(4) . . . . ?
U1 C27 C28 C29 -144.1(4) . . . . ?
U1 C27 C32 C31 104.5(6) . . . . ?
U1 C27 N1 C34 156.2(5) . . . . ?
U1 C28 C29 C30 -112.4(5) . . . . ?
C59 C60 C61 C62 -175.3(8) . . . . ?
C60 C61 C62 C63 179.6(8) . . . . ?
C61 C62 C63 C64 176.0(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.328
_oxdiff_exptl_absorpt_empirical_full_min 0.768
####################################################################### 
# 
# 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_compound5
_audit_block_doi                 10.5517/ccdc.csd.cc1nbckx
_database_code_depnum_ccdc_archive 'CCDC 1529309'
_audit_update_record             
;
2017-01-24 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H74 N2 U'
_chemical_formula_sum            'C55 H74 N2 U'
_chemical_formula_weight         1001.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.680(11)
_cell_length_b                   11.535(12)
_cell_length_c                   20.41(3)
_cell_angle_alpha                100.043(15)
_cell_angle_beta                 92.65(2)
_cell_angle_gamma                99.242(14)
_cell_volume                     2437(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4417
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      26.49

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_F_000             1020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.367
_shelx_estimated_absorpt_T_min   0.632
_shelx_estimated_absorpt_T_max   0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12491
_diffrn_reflns_av_unetI/netI     0.0954
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.820
_diffrn_reflns_theta_max         25.247
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             8494
_reflns_number_gt                7286
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0327P)²+69.4664P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8494
_refine_ls_number_parameters     535
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0723
_refine_ls_wR_factor_ref         0.1852
_refine_ls_wR_factor_gt          0.1804
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5850(11) 0.4091(10) 0.1993(6) 0.019(3) Uani 1 1 d . . . . .
C2 C 0.6492(12) 0.4415(11) 0.2635(6) 0.018(3) Uani 1 1 d . . . . .
H2 H 0.7337 0.4842 0.2728 0.022 Uiso 1 1 calc R U . . .
C3 C 0.5700(11) 0.4013(11) 0.3130(6) 0.019(3) Uani 1 1 d . . . . .
C4 C 0.4538(12) 0.3465(11) 0.2767(6) 0.023(3) Uani 1 1 d . U . . .
H4 H 0.3804 0.3114 0.2952 0.027 Uiso 1 1 calc R U . . .
C5 C 0.4636(12) 0.3520(10) 0.2075(6) 0.020(3) Uani 1 1 d . . . . .
H5 H 0.3979 0.3215 0.1730 0.024 Uiso 1 1 calc R U . . .
C6 C 0.6651(19) 0.2756(14) 0.1116(8) 0.049(5) Uani 1 1 d . . . . .
H6A H 0.7147 0.2679 0.0723 0.074 Uiso 1 1 calc R U . . .
H6B H 0.5812 0.2250 0.1007 0.074 Uiso 1 1 calc R U . . .
H6C H 0.7097 0.2505 0.1483 0.074 Uiso 1 1 calc R U . . .
C7 C 0.6491(12) 0.4042(12) 0.1323(6) 0.023(3) Uani 1 1 d . . . . .
C8 C 0.5614(14) 0.4370(16) 0.0783(7) 0.039(4) Uani 1 1 d . . . . .
H8A H 0.5480 0.5195 0.0921 0.059 Uiso 1 1 calc R U . . .
H8B H 0.4794 0.3829 0.0728 0.059 Uiso 1 1 calc R U . . .
H8C H 0.6015 0.4294 0.0359 0.059 Uiso 1 1 calc R U . . .
C9 C 0.7734(13) 0.4888(15) 0.1402(7) 0.036(4) Uani 1 1 d . . . . .
H9A H 0.8323 0.4654 0.1718 0.054 Uiso 1 1 calc R U . . .
H9B H 0.7593 0.5701 0.1572 0.054 Uiso 1 1 calc R U . . .
H9C H 0.8098 0.4860 0.0969 0.054 Uiso 1 1 calc R U . . .
C10 C 0.6163(12) 0.3841(11) 0.3828(6) 0.023(3) Uani 1 1 d . . . . .
C11 C 0.5074(14) 0.3254(13) 0.4185(7) 0.033(3) Uani 1 1 d . . . . .
H11A H 0.5402 0.3149 0.4623 0.049 Uiso 1 1 calc R U . . .
H11B H 0.4702 0.2473 0.3918 0.049 Uiso 1 1 calc R U . . .
H11C H 0.4422 0.3763 0.4242 0.049 Uiso 1 1 calc R U . . .
C12 C 0.6765(14) 0.5050(12) 0.4269(7) 0.031(3) Uani 1 1 d . . . . .
H12A H 0.7366 0.5497 0.4016 0.047 Uiso 1 1 calc R U . . .
H12B H 0.7216 0.4907 0.4668 0.047 Uiso 1 1 calc R U . . .
H12C H 0.6095 0.5513 0.4401 0.047 Uiso 1 1 calc R U . . .
C13 C 0.7166(13) 0.3027(12) 0.3738(7) 0.031(3) Uani 1 1 d . . . . .
H13A H 0.7898 0.3421 0.3540 0.046 Uiso 1 1 calc R U . . .
H13B H 0.6799 0.2272 0.3444 0.046 Uiso 1 1 calc R U . . .
H13C H 0.7443 0.2869 0.4174 0.046 Uiso 1 1 calc R U . . .
C14 C 0.2573(11) 0.6082(11) 0.3457(6) 0.018(3) Uani 1 1 d . . . . .
C15 C 0.2840(11) 0.7179(11) 0.3235(6) 0.018(3) Uani 1 1 d . . . . .
H15 H 0.2305 0.7433 0.2923 0.022 Uiso 1 1 calc R U . . .
C16 C 0.4008(12) 0.7851(11) 0.3537(6) 0.022(3) Uani 1 1 d . . . . .
C17 C 0.4510(11) 0.7112(10) 0.3933(6) 0.017(2) Uani 1 1 d . . . . .
H17 H 0.5303 0.7315 0.4191 0.020 Uiso 1 1 calc R U . . .
C18 C 0.3655(11) 0.6030(10) 0.3885(6) 0.016(2) Uani 1 1 d . . . . .
H18 H 0.3775 0.5383 0.4098 0.019 Uiso 1 1 calc R U . . .
C19 C 0.1305(11) 0.5216(11) 0.3372(6) 0.020(3) Uani 1 1 d . U . . .
C20 C 0.0311(13) 0.5661(14) 0.2947(8) 0.036(3) Uani 1 1 d . . . . .
H20A H 0.0602 0.5683 0.2501 0.054 Uiso 1 1 calc R U . . .
H20B H 0.0205 0.6465 0.3160 0.054 Uiso 1 1 calc R U . . .
H20C H -0.0505 0.5117 0.2911 0.054 Uiso 1 1 calc R U . . .
C21 C 0.0811(13) 0.5193(15) 0.4081(7) 0.039(4) Uani 1 1 d . . . . .
H21A H 0.0038 0.4592 0.4044 0.058 Uiso 1 1 calc R U . . .
H21B H 0.0619 0.5981 0.4269 0.058 Uiso 1 1 calc R U . . .
H21C H 0.1466 0.4992 0.4373 0.058 Uiso 1 1 calc R U . . .
C22 C 0.1406(15) 0.3955(13) 0.3043(9) 0.047(4) Uani 1 1 d . . . . .
H22A H 0.1703 0.3961 0.2597 0.071 Uiso 1 1 calc R U . . .
H22B H 0.0569 0.3446 0.3007 0.071 Uiso 1 1 calc R U . . .
H22C H 0.2011 0.3643 0.3313 0.071 Uiso 1 1 calc R U . . .
C23 C 0.4444(11) 0.9187(11) 0.3591(6) 0.021(3) Uani 1 1 d . . . . .
C24 C 0.3544(15) 0.9772(12) 0.4083(8) 0.038(4) Uani 1 1 d . . . . .
H24A H 0.3559 0.9440 0.4493 0.057 Uiso 1 1 calc R U . . .
H24B H 0.2674 0.9604 0.3873 0.057 Uiso 1 1 calc R U . . .
H24C H 0.3835 1.0638 0.4191 0.057 Uiso 1 1 calc R U . . .
C25 C 0.4241(13) 0.9591(12) 0.2912(7) 0.030(3) Uani 1 1 d . . . . .
H25A H 0.4502 1.0459 0.2970 0.045 Uiso 1 1 calc R U . . .
H25B H 0.3339 0.9374 0.2753 0.045 Uiso 1 1 calc R U . . .
H25C H 0.4753 0.9194 0.2586 0.045 Uiso 1 1 calc R U . . .
C26 C 0.5804(14) 0.9625(12) 0.3878(8) 0.035(3) Uani 1 1 d . . . . .
H26A H 0.5925 0.9354 0.4303 0.052 Uiso 1 1 calc R U . . .
H26B H 0.5983 1.0500 0.3954 0.052 Uiso 1 1 calc R U . . .
H26C H 0.6384 0.9303 0.3564 0.052 Uiso 1 1 calc R U . . .
C27 C 0.8908(12) 0.8047(10) 0.4482(6) 0.019(3) Uani 1 1 d . . . . .
C28 C 0.8308(13) 0.7982(12) 0.5076(6) 0.027(3) Uani 1 1 d . . . . .
H28 H 0.7416 0.7710 0.5056 0.032 Uiso 1 1 calc R U . . .
C29 C 0.8994(15) 0.8309(13) 0.5685(7) 0.035(3) Uani 1 1 d . . . . .
H29 H 0.8564 0.8270 0.6080 0.042 Uiso 1 1 calc R U . . .
C30 C 1.0287(15) 0.8690(13) 0.5736(8) 0.037(4) Uani 1 1 d . . . . .
H30 H 1.0755 0.8895 0.6160 0.045 Uiso 1 1 calc R U . . .
C31 C 1.0900(14) 0.8771(15) 0.5149(8) 0.040(4) Uani 1 1 d . . . . .
H31 H 1.1791 0.9049 0.5175 0.048 Uiso 1 1 calc R U . . .
C32 C 1.0229(13) 0.8451(12) 0.4533(7) 0.030(3) Uani 1 1 d . . . . .
H32 H 1.0662 0.8504 0.4140 0.036 Uiso 1 1 calc R U . . .
C33 C 0.8187(12) 0.7740(10) 0.3841(6) 0.019(3) Uani 1 1 d . . . . .
C34 C 0.7545(11) 0.7499(10) 0.3314(6) 0.017(2) Uani 1 1 d . . . . .
C35 C 0.6653(11) 0.7260(10) 0.2740(6) 0.017(2) Uani 1 1 d . . . . .
C36 C 0.6825(11) 0.7880(10) 0.2226(6) 0.017(2) Uani 1 1 d . . . . .
C37 C 0.7945(11) 0.8864(11) 0.2247(6) 0.020(3) Uani 1 1 d . . . . .
C38 C 0.7825(12) 1.0044(12) 0.2312(7) 0.026(3) Uani 1 1 d . . . . .
H38 H 0.6998 1.0244 0.2341 0.031 Uiso 1 1 calc R U . . .
C39 C 0.8847(14) 1.0955(12) 0.2336(7) 0.032(3) Uani 1 1 d . . . . .
H39 H 0.8727 1.1763 0.2381 0.039 Uiso 1 1 calc R U . . .
C40 C 1.0059(14) 1.0659(13) 0.2293(8) 0.037(4) Uani 1 1 d . . . . .
H40 H 1.0777 1.1267 0.2300 0.044 Uiso 1 1 calc R U . . .
C41 C 1.0221(13) 0.9460(13) 0.2240(8) 0.039(4) Uani 1 1 d . . . . .
H41 H 1.1047 0.9257 0.2216 0.047 Uiso 1 1 calc R U . . .
C42 C 0.9172(12) 0.8579(12) 0.2224(7) 0.027(3) Uani 1 1 d . . . . .
H42 H 0.9283 0.7772 0.2196 0.032 Uiso 1 1 calc R U . . .
C43 C 0.5820(11) 0.7577(11) 0.1648(6) 0.021(3) Uani 1 1 d . . . . .
C44 C 0.3650(11) 0.6577(11) 0.1299(6) 0.019(3) Uani 1 1 d . . . . .
H44 H 0.3975 0.6346 0.0851 0.023 Uiso 1 1 calc R U . . .
C45 C 0.2948(12) 0.7644(11) 0.1291(7) 0.024(3) Uani 1 1 d . . . . .
H45A H 0.2670 0.7900 0.1741 0.029 Uiso 1 1 calc R U . . .
H45B H 0.3543 0.8322 0.1181 0.029 Uiso 1 1 calc R U . . .
C46 C 0.1783(12) 0.7336(13) 0.0783(7) 0.030(3) Uani 1 1 d . . . . .
H46A H 0.1336 0.8030 0.0813 0.036 Uiso 1 1 calc R U . . .
H46B H 0.2065 0.7161 0.0326 0.036 Uiso 1 1 calc R U . . .
C47 C 0.0875(12) 0.6258(13) 0.0915(7) 0.030(3) Uani 1 1 d . . . . .
H47A H 0.0498 0.6477 0.1344 0.036 Uiso 1 1 calc R U . . .
H47B H 0.0174 0.6032 0.0558 0.036 Uiso 1 1 calc R U . . .
C48 C 0.1531(12) 0.5190(12) 0.0943(7) 0.027(3) Uani 1 1 d . . . . .
H48A H 0.1797 0.4894 0.0495 0.032 Uiso 1 1 calc R U . . .
H48B H 0.0924 0.4539 0.1071 0.032 Uiso 1 1 calc R U . . .
C49 C 0.2713(11) 0.5519(11) 0.1452(6) 0.018(2) Uani 1 1 d . U . . .
H49A H 0.2437 0.5727 0.1907 0.022 Uiso 1 1 calc R U . . .
H49B H 0.3145 0.4818 0.1437 0.022 Uiso 1 1 calc R U . . .
C50 C 0.6907(12) 0.8483(12) 0.0769(7) 0.027(3) Uani 1 1 d . . . . .
H50 H 0.7491 0.9020 0.1134 0.032 Uiso 1 1 calc R U . . .
C51 C 0.7626(16) 0.7608(14) 0.0368(9) 0.047(4) Uani 1 1 d . . . . .
H51A H 0.7024 0.7021 0.0041 0.056 Uiso 1 1 calc R U . . .
H51B H 0.8027 0.7167 0.0671 0.056 Uiso 1 1 calc R U . . .
C52 C 0.8665(16) 0.8269(16) -0.0006(9) 0.052(5) Uani 1 1 d . . . . .
H52A H 0.9309 0.8803 0.0323 0.062 Uiso 1 1 calc R U . . .
H52B H 0.9098 0.7677 -0.0277 0.062 Uiso 1 1 calc R U . . .
C53 C 0.8098(16) 0.8996(16) -0.0454(8) 0.048(4) Uani 1 1 d . . . . .
H53A H 0.7493 0.8458 -0.0801 0.058 Uiso 1 1 calc R U . . .
H53B H 0.8781 0.9422 -0.0679 0.058 Uiso 1 1 calc R U . . .
C54 C 0.7402(18) 0.9904(18) -0.0040(10) 0.058(5) Uani 1 1 d . . . . .
H54A H 0.7015 1.0367 -0.0335 0.070 Uiso 1 1 calc R U . . .
H54B H 0.8012 1.0469 0.0294 0.070 Uiso 1 1 calc R U . . .
C55 C 0.6360(15) 0.9225(15) 0.0316(9) 0.044(4) Uani 1 1 d . . . . .
H55A H 0.5910 0.9806 0.0585 0.052 Uiso 1 1 calc R U . . .
H55B H 0.5732 0.8694 -0.0022 0.052 Uiso 1 1 calc R U . . .
N1 N 0.4722(9) 0.6866(8) 0.1814(5) 0.016(2) Uani 1 1 d . U . . .
N2 N 0.5848(10) 0.7835(10) 0.1052(5) 0.025(2) Uani 1 1 d . . . . .
U1 U 0.46411(4) 0.58690(4) 0.26628(2) 0.01290(14) Uani 1 1 d . . . . .


_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
C1 C5 1.388(17) . ?
C1 C2 1.410(17) . ?
C1 C7 1.555(16) . ?
C1 U1 2.788(11) . ?
C2 C3 1.438(17) . ?
C2 U1 2.787(11) . ?
C2 H2 0.9500 . ?
C3 C4 1.410(17) . ?
C3 C10 1.543(17) . ?
C3 U1 2.857(12) . ?
C4 C5 1.431(18) . ?
C4 U1 2.803(12) . ?
C4 H4 0.9500 . ?
C5 U1 2.764(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.51(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.500(19) . ?
C7 C8 1.548(18) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.529(19) . ?
C10 C13 1.531(17) . ?
C10 C12 1.545(19) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.409(17) . ?
C14 C18 1.432(16) . ?
C14 C19 1.531(16) . ?
C14 U1 2.816(12) . ?
C15 C16 1.410(17) . ?
C15 U1 2.806(12) . ?
C15 H15 0.9500 . ?
C16 C17 1.420(17) . ?
C16 C23 1.519(17) . ?
C16 U1 2.838(12) . ?
C17 C18 1.408(16) . ?
C17 U1 2.756(12) . ?
C17 H17 0.9500 . ?
C18 U1 2.740(12) . ?
C18 H18 0.9500 . ?
C19 C22 1.514(19) . ?
C19 C20 1.546(18) . ?
C19 C21 1.565(18) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C26 1.514(18) . ?
C23 C25 1.553(19) . ?
C23 C24 1.565(17) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.405(18) . ?
C27 C32 1.406(18) . ?
C27 C33 1.445(17) . ?
C28 C29 1.375(19) . ?
C28 H28 0.9500 . ?
C29 C30 1.37(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.40(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(19) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.213(17) . ?
C34 C35 1.435(17) . ?
C35 C36 1.371(17) . ?
C35 U1 2.448(11) . ?
C36 C37 1.504(16) . ?
C36 C43 1.512(17) . ?
C37 C38 1.372(18) . ?
C37 C42 1.402(17) . ?
C38 C39 1.381(18) . ?
C38 H38 0.9500 . ?
C39 C40 1.39(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.41(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(19) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 N2 1.301(16) . ?
C43 N1 1.410(15) . ?
C44 N1 1.474(14) . ?
C44 C49 1.536(16) . ?
C44 C45 1.543(17) . ?
C44 H44 1.0000 . ?
C45 C46 1.536(17) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.521(19) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.520(19) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C49 1.549(16) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 N2 1.453(16) . ?
C50 C51 1.52(2) . ?
C50 C55 1.522(19) . ?
C50 H50 1.0000 . ?
C51 C52 1.55(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.51(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.54(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 C55 1.54(2) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
N1 U1 2.237(10) . ?

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
C5 C1 C2 106.4(11) . . ?
C5 C1 C7 125.7(11) . . ?
C2 C1 C7 125.6(11) . . ?
C5 C1 U1 74.6(7) . . ?
C2 C1 U1 75.3(6) . . ?
C7 C1 U1 129.0(8) . . ?
C1 C2 C3 111.1(11) . . ?
C1 C2 U1 75.4(6) . . ?
C3 C2 U1 78.0(7) . . ?
C1 C2 H2 124.4 . . ?
C3 C2 H2 124.4 . . ?
U1 C2 H2 114.0 . . ?
C4 C3 C2 104.1(11) . . ?
C4 C3 C10 126.8(11) . . ?
C2 C3 C10 126.1(11) . . ?
C4 C3 U1 73.4(7) . . ?
C2 C3 U1 72.6(6) . . ?
C10 C3 U1 133.2(8) . . ?
C3 C4 C5 109.5(11) . . ?
C3 C4 U1 77.7(7) . . ?
C5 C4 U1 73.6(7) . . ?
C3 C4 H4 125.2 . . ?
C5 C4 H4 125.2 . . ?
U1 C4 H4 115.4 . . ?
C1 C5 C4 108.7(11) . . ?
C1 C5 U1 76.5(7) . . ?
C4 C5 U1 76.6(7) . . ?
C1 C5 H5 125.6 . . ?
C4 C5 H5 125.6 . . ?
U1 C5 H5 113.6 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 C7 C6 112.3(13) . . ?
C9 C7 C8 108.5(12) . . ?
C6 C7 C8 108.9(12) . . ?
C9 C7 C1 111.3(10) . . ?
C6 C7 C1 105.1(11) . . ?
C8 C7 C1 110.7(10) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C13 108.7(11) . . ?
C11 C10 C3 111.6(11) . . ?
C13 C10 C3 107.8(10) . . ?
C11 C10 C12 108.6(11) . . ?
C13 C10 C12 109.1(11) . . ?
C3 C10 C12 111.0(10) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C18 106.0(10) . . ?
C15 C14 C19 127.7(10) . . ?
C18 C14 C19 125.4(11) . . ?
C15 C14 U1 75.1(7) . . ?
C18 C14 U1 72.1(6) . . ?
C19 C14 U1 126.1(8) . . ?
C14 C15 C16 111.0(11) . . ?
C14 C15 U1 75.9(7) . . ?
C16 C15 U1 76.8(7) . . ?
C14 C15 H15 124.5 . . ?
C16 C15 H15 124.5 . . ?
U1 C15 H15 114.6 . . ?
C15 C16 C17 105.4(11) . . ?
C15 C16 C23 126.5(11) . . ?
C17 C16 C23 125.9(11) . . ?
C15 C16 U1 74.3(7) . . ?
C17 C16 U1 72.1(7) . . ?
C23 C16 U1 131.2(8) . . ?
C18 C17 C16 109.7(10) . . ?
C18 C17 U1 74.5(6) . . ?
C16 C17 U1 78.5(7) . . ?
C18 C17 H17 125.1 . . ?
C16 C17 H17 125.1 . . ?
U1 C17 H17 113.9 . . ?
C17 C18 C14 107.7(10) . . ?
C17 C18 U1 75.8(7) . . ?
C14 C18 U1 78.0(7) . . ?
C17 C18 H18 126.1 . . ?
C14 C18 H18 126.1 . . ?
U1 C18 H18 112.6 . . ?
C22 C19 C14 113.4(10) . . ?
C22 C19 C20 108.0(12) . . ?
C14 C19 C20 110.2(10) . . ?
C22 C19 C21 109.0(12) . . ?
C14 C19 C21 108.0(10) . . ?
C20 C19 C21 108.1(11) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C26 C23 C16 114.0(11) . . ?
C26 C23 C25 110.1(11) . . ?
C16 C23 C25 111.8(10) . . ?
C26 C23 C24 108.3(11) . . ?
C16 C23 C24 104.4(10) . . ?
C25 C23 C24 107.8(11) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 117.8(12) . . ?
C28 C27 C33 121.1(12) . . ?
C32 C27 C33 121.1(12) . . ?
C29 C28 C27 120.8(13) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C28 121.5(14) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C29 C30 C31 118.4(14) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
C32 C31 C30 120.9(14) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C27 120.5(13) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
C34 C33 C27 177.6(13) . . ?
C33 C34 C35 172.6(13) . . ?
C36 C35 C34 121.7(11) . . ?
C36 C35 U1 115.8(8) . . ?
C34 C35 U1 122.2(8) . . ?
C35 C36 C37 121.4(11) . . ?
C35 C36 C43 117.7(11) . . ?
C37 C36 C43 120.8(10) . . ?
C38 C37 C42 118.1(11) . . ?
C38 C37 C36 122.7(11) . . ?
C42 C37 C36 119.2(11) . . ?
C37 C38 C39 123.2(12) . . ?
C37 C38 H38 118.4 . . ?
C39 C38 H38 118.4 . . ?
C38 C39 C40 118.2(13) . . ?
C38 C39 H39 120.9 . . ?
C40 C39 H39 120.9 . . ?
C39 C40 C41 120.0(13) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 119.7(13) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C37 120.7(12) . . ?
C41 C42 H42 119.7 . . ?
C37 C42 H42 119.7 . . ?
N2 C43 N1 119.0(11) . . ?
N2 C43 C36 130.5(11) . . ?
N1 C43 C36 110.4(10) . . ?
N1 C44 C49 108.3(9) . . ?
N1 C44 C45 111.7(10) . . ?
C49 C44 C45 108.8(10) . . ?
N1 C44 H44 109.3 . . ?
C49 C44 H44 109.3 . . ?
C45 C44 H44 109.3 . . ?
C46 C45 C44 112.3(11) . . ?
C46 C45 H45A 109.1 . . ?
C44 C45 H45A 109.1 . . ?
C46 C45 H45B 109.1 . . ?
C44 C45 H45B 109.1 . . ?
H45A C45 H45B 107.9 . . ?
C47 C46 C45 110.7(11) . . ?
C47 C46 H46A 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C48 C47 C46 112.4(11) . . ?
C48 C47 H47A 109.1 . . ?
C46 C47 H47A 109.1 . . ?
C48 C47 H47B 109.1 . . ?
C46 C47 H47B 109.1 . . ?
H47A C47 H47B 107.9 . . ?
C47 C48 C49 111.6(11) . . ?
C47 C48 H48A 109.3 . . ?
C49 C48 H48A 109.3 . . ?
C47 C48 H48B 109.3 . . ?
C49 C48 H48B 109.3 . . ?
H48A C48 H48B 108.0 . . ?
C44 C49 C48 111.3(10) . . ?
C44 C49 H49A 109.4 . . ?
C48 C49 H49A 109.4 . . ?
C44 C49 H49B 109.4 . . ?
C48 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
N2 C50 C51 109.8(11) . . ?
N2 C50 C55 107.6(11) . . ?
C51 C50 C55 109.9(12) . . ?
N2 C50 H50 109.8 . . ?
C51 C50 H50 109.8 . . ?
C55 C50 H50 109.8 . . ?
C50 C51 C52 110.9(13) . . ?
C50 C51 H51A 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C52 C51 H51B 109.5 . . ?
H51A C51 H51B 108.1 . . ?
C53 C52 C51 111.2(14) . . ?
C53 C52 H52A 109.4 . . ?
C51 C52 H52A 109.4 . . ?
C53 C52 H52B 109.4 . . ?
C51 C52 H52B 109.4 . . ?
H52A C52 H52B 108.0 . . ?
C52 C53 C54 110.0(13) . . ?
C52 C53 H53A 109.7 . . ?
C54 C53 H53A 109.7 . . ?
C52 C53 H53B 109.7 . . ?
C54 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
C53 C54 C55 108.8(14) . . ?
C53 C54 H54A 109.9 . . ?
C55 C54 H54A 109.9 . . ?
C53 C54 H54B 109.9 . . ?
C55 C54 H54B 109.9 . . ?
H54A C54 H54B 108.3 . . ?
C50 C55 C54 111.9(13) . . ?
C50 C55 H55A 109.2 . . ?
C54 C55 H55A 109.2 . . ?
C50 C55 H55B 109.2 . . ?
C54 C55 H55B 109.2 . . ?
H55A C55 H55B 107.9 . . ?
C43 N1 C44 114.9(9) . . ?
C43 N1 U1 125.2(7) . . ?
C44 N1 U1 118.6(7) . . ?
C43 N2 C50 127.6(11) . . ?
N1 U1 C35 69.0(4) . . ?
N1 U1 C18 137.8(3) . . ?
C35 U1 C18 110.1(4) . . ?
N1 U1 C17 118.7(4) . . ?
C35 U1 C17 82.1(4) . . ?
C18 U1 C17 29.7(3) . . ?
N1 U1 C5 104.7(4) . . ?
C35 U1 C5 117.1(4) . . ?
C18 U1 C5 111.6(4) . . ?
C17 U1 C5 136.6(4) . . ?
N1 U1 C2 112.0(3) . . ?
C35 U1 C2 75.8(4) . . ?
C18 U1 C2 108.2(3) . . ?
C17 U1 C2 111.3(3) . . ?
C5 U1 C2 47.6(4) . . ?
N1 U1 C1 93.0(4) . . ?
C35 U1 C1 88.2(4) . . ?
C18 U1 C1 129.1(3) . . ?
C17 U1 C1 140.2(3) . . ?
C5 U1 C1 28.9(4) . . ?
C2 U1 C1 29.3(3) . . ?
N1 U1 C4 134.5(4) . . ?
C35 U1 C4 122.3(4) . . ?
C18 U1 C4 83.4(4) . . ?
C17 U1 C4 106.8(4) . . ?
C5 U1 C4 29.8(4) . . ?
C2 U1 C4 47.4(4) . . ?
C1 U1 C4 48.4(4) . . ?
N1 U1 C15 90.5(4) . . ?
C35 U1 C15 107.1(4) . . ?
C18 U1 C15 48.3(3) . . ?
C17 U1 C15 47.7(3) . . ?
C5 U1 C15 135.8(4) . . ?
C2 U1 C15 156.2(3) . . ?
C1 U1 C15 164.5(3) . . ?
C4 U1 C15 120.8(4) . . ?
N1 U1 C14 115.8(3) . . ?
C35 U1 C14 127.7(4) . . ?
C18 U1 C14 29.8(3) . . ?
C17 U1 C14 48.6(3) . . ?
C5 U1 C14 111.6(4) . . ?
C2 U1 C14 131.7(4) . . ?
C1 U1 C14 139.2(4) . . ?
C4 U1 C14 92.0(4) . . ?
C15 U1 C14 29.0(4) . . ?
N1 U1 C16 91.4(4) . . ?
C35 U1 C16 80.5(4) . . ?
C18 U1 C16 48.9(4) . . ?
C17 U1 C16 29.4(4) . . ?
C5 U1 C16 159.3(4) . . ?
C2 U1 C16 137.2(4) . . ?
C1 U1 C16 165.5(4) . . ?
C4 U1 C16 132.3(4) . . ?
C15 U1 C16 28.9(3) . . ?
C14 U1 C16 48.5(4) . . ?
N1 U1 C3 140.7(3) . . ?
C35 U1 C3 95.9(4) . . ?
C18 U1 C3 81.1(3) . . ?
C17 U1 C3 93.4(3) . . ?
C5 U1 C3 48.7(4) . . ?
C2 U1 C3 29.5(3) . . ?
C1 U1 C3 49.2(4) . . ?
C4 U1 C3 28.8(3) . . ?
C15 U1 C3 128.8(3) . . ?
C14 U1 C3 102.2(3) . . ?
C16 U1 C3 122.7(4) . . ?

_refine_diff_density_max         5.899
_refine_diff_density_min         -4.779
_refine_diff_density_rms         0.238

####################################################################### 
# 
# 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_compound8
_audit_block_doi                 10.5517/ccdc.csd.cc1nbcmz
_database_code_depnum_ccdc_archive 'CCDC 1529311'
_audit_update_record             
;
2017-01-24 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H72 O2 U'
_chemical_formula_sum            'C54 H72 O2 U'
_chemical_formula_weight         991.14

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.426(7)
_cell_length_b                   11.296(8)
_cell_length_c                   22.085(16)
_cell_angle_alpha                94.734(12)
_cell_angle_beta                 102.021(12)
_cell_angle_gamma                102.836(11)
_cell_volume                     2458(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5687
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      26.60

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.339
_shelx_estimated_absorpt_T_min   0.555
_shelx_estimated_absorpt_T_max   0.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13040
_diffrn_reflns_av_unetI/netI     0.1211
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.866
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             8627
_reflns_number_gt                7161
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1100P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8627
_refine_ls_number_parameters     526
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0627
_refine_ls_wR_factor_ref         0.1865
_refine_ls_wR_factor_gt          0.1682
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8323(9) 0.8170(8) 0.0891(4) 0.022(2) Uani 1 1 d . . . . .
C2 C 0.8365(9) 0.9135(8) 0.1355(4) 0.0183(19) Uani 1 1 d . . . . .
H2 H 0.7770 0.9665 0.1328 0.022 Uiso 1 1 calc R U . . .
C3 C 0.9453(9) 0.9164(9) 0.1863(5) 0.026(2) Uani 1 1 d . . . . .
C4 C 1.0008(9) 0.8201(8) 0.1716(5) 0.022(2) Uani 1 1 d . . . . .
H4 H 1.0747 0.7988 0.1976 0.027 Uiso 1 1 calc R U . . .
C5 C 0.9299(8) 0.7594(8) 0.1121(4) 0.0176(19) Uani 1 1 d . U . . .
H5 H 0.9471 0.6896 0.0914 0.021 Uiso 1 1 calc R U . . .
C6 C 0.7582(11) 0.8125(10) 0.0192(5) 0.033(2) Uani 1 1 d . . . . .
C7 C 0.8037(14) 0.7206(14) -0.0222(6) 0.056(4) Uani 1 1 d . . . . .
H7A H 0.7753 0.7314 -0.0661 0.084 Uiso 1 1 calc R U . . .
H7B H 0.7623 0.6368 -0.0164 0.084 Uiso 1 1 calc R U . . .
H7C H 0.9024 0.7351 -0.0104 0.084 Uiso 1 1 calc R U . . .
C8 C 0.7979(16) 0.9361(13) 0.0004(7) 0.068(5) Uani 1 1 d . . . . .
H8A H 0.8966 0.9662 0.0124 0.102 Uiso 1 1 calc R U . . .
H8B H 0.7565 0.9925 0.0213 0.102 Uiso 1 1 calc R U . . .
H8C H 0.7667 0.9314 -0.0450 0.102 Uiso 1 1 calc R U . . .
C9 C 0.6008(11) 0.7746(11) 0.0062(6) 0.043(3) Uani 1 1 d . . . . .
H9A H 0.5691 0.8357 0.0293 0.064 Uiso 1 1 calc R U . . .
H9B H 0.5719 0.6944 0.0197 0.064 Uiso 1 1 calc R U . . .
H9C H 0.5623 0.7699 -0.0387 0.064 Uiso 1 1 calc R U . . .
C10 C 1.0140(10) 1.0319(8) 0.2349(5) 0.027(2) Uani 1 1 d . . . . .
C11 C 1.1042(11) 1.1216(10) 0.2050(6) 0.039(3) Uani 1 1 d . . . . .
H11A H 1.1497 1.1952 0.2351 0.059 Uiso 1 1 calc R U . . .
H11B H 1.0493 1.1441 0.1682 0.059 Uiso 1 1 calc R U . . .
H11C H 1.1720 1.0835 0.1925 0.059 Uiso 1 1 calc R U . . .
C12 C 0.9143(10) 1.0939(9) 0.2556(5) 0.030(2) Uani 1 1 d . . . . .
H12A H 0.8534 1.0363 0.2741 0.045 Uiso 1 1 calc R U . . .
H12B H 0.8615 1.1206 0.2196 0.045 Uiso 1 1 calc R U . . .
H12C H 0.9629 1.1652 0.2868 0.045 Uiso 1 1 calc R U . . .
C13 C 1.1037(10) 1.0033(10) 0.2929(5) 0.031(2) Uani 1 1 d . U . . .
H13A H 1.1535 1.0799 0.3199 0.047 Uiso 1 1 calc R U . . .
H13B H 1.1678 0.9602 0.2804 0.047 Uiso 1 1 calc R U . . .
H13C H 1.0473 0.9515 0.3157 0.047 Uiso 1 1 calc R U . . .
C14 C 0.7293(9) 0.4508(9) 0.1204(5) 0.025(2) Uani 1 1 d . . . . .
C15 C 0.6838(9) 0.4316(8) 0.1747(5) 0.021(2) Uani 1 1 d . . . . .
H15 H 0.7282 0.3968 0.2082 0.025 Uiso 1 1 calc R U . . .
C16 C 0.5621(9) 0.4707(8) 0.1739(5) 0.019(2) Uani 1 1 d . . . . .
C17 C 0.5364(9) 0.5188(8) 0.1178(5) 0.020(2) Uani 1 1 d . U . . .
H17 H 0.4617 0.5527 0.1037 0.024 Uiso 1 1 calc R U . . .
C18 C 0.6366(9) 0.5100(8) 0.0851(5) 0.021(2) Uani 1 1 d . . . . .
H18 H 0.6420 0.5385 0.0462 0.025 Uiso 1 1 calc R U . . .
C19 C 0.8324(9) 0.3924(8) 0.0968(5) 0.024(2) Uani 1 1 d . . . . .
C20 C 0.8419(10) 0.4192(9) 0.0313(5) 0.030(2) Uani 1 1 d . . . . .
H20A H 0.9045 0.3764 0.0169 0.045 Uiso 1 1 calc R U . . .
H20B H 0.8753 0.5076 0.0318 0.045 Uiso 1 1 calc R U . . .
H20C H 0.7522 0.3909 0.0029 0.045 Uiso 1 1 calc R U . . .
C21 C 0.7819(11) 0.2560(10) 0.0947(6) 0.036(3) Uani 1 1 d . U . . .
H21A H 0.6930 0.2278 0.0656 0.054 Uiso 1 1 calc R U . . .
H21B H 0.7741 0.2372 0.1365 0.054 Uiso 1 1 calc R U . . .
H21C H 0.8456 0.2144 0.0807 0.054 Uiso 1 1 calc R U . . .
C22 C 0.9733(10) 0.4342(10) 0.1413(6) 0.032(3) Uani 1 1 d . . . . .
H22A H 0.9732 0.3945 0.1791 0.048 Uiso 1 1 calc R U . . .
H22B H 0.9962 0.5234 0.1527 0.048 Uiso 1 1 calc R U . . .
H22C H 1.0405 0.4115 0.1206 0.048 Uiso 1 1 calc R U . . .
C23 C 0.4749(10) 0.4376(9) 0.2207(6) 0.032(3) Uani 1 1 d . . . . .
C24 C 0.3297(9) 0.4452(11) 0.1913(5) 0.034(3) Uani 1 1 d . . . . .
H24A H 0.2754 0.4358 0.2227 0.052 Uiso 1 1 calc R U . . .
H24B H 0.2892 0.3797 0.1561 0.052 Uiso 1 1 calc R U . . .
H24C H 0.3321 0.5249 0.1765 0.052 Uiso 1 1 calc R U . . .
C25 C 0.5282(11) 0.5235(11) 0.2811(5) 0.035(3) Uani 1 1 d . . . . .
H25A H 0.4669 0.5033 0.3090 0.053 Uiso 1 1 calc R U . . .
H25B H 0.5342 0.6080 0.2726 0.053 Uiso 1 1 calc R U . . .
H25C H 0.6183 0.5149 0.3012 0.053 Uiso 1 1 calc R U . . .
C26 C 0.4722(13) 0.3064(11) 0.2324(8) 0.056(4) Uani 1 1 d . . . . .
H26A H 0.5649 0.2986 0.2472 0.084 Uiso 1 1 calc R U . . .
H26B H 0.4291 0.2508 0.1934 0.084 Uiso 1 1 calc R U . . .
H26C H 0.4207 0.2851 0.2640 0.084 Uiso 1 1 calc R U . . .
C27 C 0.5355(9) 0.8606(9) 0.2252(4) 0.021(2) Uani 1 1 d . . . . .
C28 C 0.5998(9) 0.8892(9) 0.2959(5) 0.022(2) Uani 1 1 d . . . . .
C29 C 0.7054(9) 0.8458(8) 0.3201(5) 0.021(2) Uani 1 1 d . . . . .
C30 C 0.8015(9) 0.8031(9) 0.3436(5) 0.025(2) Uani 1 1 d . U . . .
C31 C 0.9020(9) 0.7602(9) 0.3698(5) 0.023(2) Uani 1 1 d . . . . .
C32 C 0.9502(9) 0.6632(9) 0.3309(5) 0.022(2) Uani 1 1 d . . . . .
C33 C 0.5374(10) 0.9785(9) 0.1942(5) 0.028(2) Uani 1 1 d . . . . .
H33A H 0.4937 1.0318 0.2165 0.033 Uiso 1 1 calc R U . . .
H33B H 0.6325 1.0235 0.1982 0.033 Uiso 1 1 calc R U . . .
C34 C 0.4656(10) 0.9523(11) 0.1260(5) 0.037(3) Uani 1 1 d . . . . .
H34A H 0.5155 0.9072 0.1027 0.044 Uiso 1 1 calc R U . . .
H34B H 0.4653 1.0308 0.1091 0.044 Uiso 1 1 calc R U . . .
C35 C 0.3216(10) 0.8777(9) 0.1159(6) 0.033(3) Uani 1 1 d . . . . .
H35A H 0.2684 0.9272 0.1343 0.040 Uiso 1 1 calc R U . . .
H35B H 0.2808 0.8571 0.0705 0.040 Uiso 1 1 calc R U . . .
C36 C 0.3145(10) 0.7615(9) 0.1450(5) 0.027(2) Uani 1 1 d . . . . .
H36A H 0.3578 0.7071 0.1232 0.032 Uiso 1 1 calc R U . . .
H36B H 0.2186 0.7182 0.1404 0.032 Uiso 1 1 calc R U . . .
C37 C 0.3863(9) 0.7902(9) 0.2145(5) 0.024(2) Uani 1 1 d . . . . .
H37A H 0.3818 0.7125 0.2326 0.029 Uiso 1 1 calc R U . . .
H37B H 0.3383 0.8396 0.2366 0.029 Uiso 1 1 calc R U . . .
C38 C 0.5415(10) 0.9610(10) 0.3377(5) 0.029(2) Uani 1 1 d . . . . .
C39 C 0.5529(15) 1.0870(12) 0.3415(6) 0.056(4) Uani 1 1 d . . . . .
H39 H 0.6002 1.1344 0.3157 0.068 Uiso 1 1 calc R U . . .
C40 C 0.4940(19) 1.1423(17) 0.3835(7) 0.076(6) Uani 1 1 d . . . . .
H40 H 0.4999 1.2277 0.3848 0.091 Uiso 1 1 calc R U . . .
C41 C 0.4310(16) 1.083(2) 0.4214(8) 0.082(6) Uani 1 1 d . . . . .
H41 H 0.3918 1.1244 0.4490 0.098 Uiso 1 1 calc R U . . .
C42 C 0.4219(12) 0.9590(16) 0.4206(6) 0.056(4) Uani 1 1 d . . . . .
H42 H 0.3781 0.9156 0.4487 0.067 Uiso 1 1 calc R U . . .
C43 C 0.4766(11) 0.8968(14) 0.3791(6) 0.050(3) Uani 1 1 d . . . . .
H43 H 0.4699 0.8115 0.3788 0.060 Uiso 1 1 calc R U . . .
C44 C 0.9653(10) 0.7975(9) 0.4399(5) 0.030(2) Uani 1 1 d . . . . .
C45 C 1.0862(11) 0.8849(10) 0.4598(6) 0.038(3) Uani 1 1 d . . . . .
H45 H 1.1313 0.9219 0.4304 0.046 Uiso 1 1 calc R U . . .
C46 C 1.1422(11) 0.9187(11) 0.5246(5) 0.038(3) Uani 1 1 d . . . . .
H46 H 1.2272 0.9760 0.5398 0.046 Uiso 1 1 calc R U . . .
C47 C 1.0719(14) 0.8675(13) 0.5638(6) 0.051(3) Uani 1 1 d . . . . .
H47 H 1.1069 0.8933 0.6073 0.061 Uiso 1 1 calc R U . . .
C48 C 0.9535(14) 0.7811(12) 0.5452(6) 0.049(3) Uani 1 1 d . . . . .
H48 H 0.9096 0.7434 0.5748 0.058 Uiso 1 1 calc R U . . .
C49 C 0.8987(12) 0.7495(12) 0.4822(6) 0.042(3) Uani 1 1 d . . . . .
H49 H 0.8129 0.6930 0.4680 0.050 Uiso 1 1 calc R U . . .
C50 C 1.1021(9) 0.6973(9) 0.3377(5) 0.023(2) Uani 1 1 d . . . . .
H50A H 1.1474 0.7152 0.3827 0.027 Uiso 1 1 calc R U . . .
H50B H 1.1271 0.7728 0.3186 0.027 Uiso 1 1 calc R U . . .
C51 C 1.1532(10) 0.5970(9) 0.3073(5) 0.028(2) Uani 1 1 d . . . . .
H51A H 1.2532 0.6223 0.3159 0.034 Uiso 1 1 calc R U . . .
H51B H 1.1177 0.5869 0.2615 0.034 Uiso 1 1 calc R U . . .
C52 C 1.1114(11) 0.4746(10) 0.3307(6) 0.036(3) Uani 1 1 d . . . . .
H52A H 1.1579 0.4806 0.3751 0.043 Uiso 1 1 calc R U . . .
H52B H 1.1389 0.4109 0.3064 0.043 Uiso 1 1 calc R U . . .
C53 C 0.9584(11) 0.4382(9) 0.3239(5) 0.031(2) Uani 1 1 d . . . . .
H53A H 0.9123 0.4197 0.2790 0.038 Uiso 1 1 calc R U . . .
H53B H 0.9342 0.3632 0.3435 0.038 Uiso 1 1 calc R U . . .
C54 C 0.9104(10) 0.5407(9) 0.3546(5) 0.026(2) Uani 1 1 d . . . . .
H54A H 0.8106 0.5158 0.3473 0.031 Uiso 1 1 calc R U . . .
H54B H 0.9481 0.5513 0.4002 0.031 Uiso 1 1 calc R U . . .
O1 O 0.6074(6) 0.7854(5) 0.1980(3) 0.0213(15) Uani 1 1 d . . . . .
O2 O 0.8840(6) 0.6559(6) 0.2679(3) 0.0228(14) Uani 1 1 d . U . . .
U1 U 0.75753(3) 0.69324(3) 0.18733(2) 0.01526(14) Uani 1 1 d . . . . .


_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
C1 C5 1.360(13) . ?
C1 C2 1.420(13) . ?
C1 C6 1.566(14) . ?
C1 U1 2.827(10) . ?
C2 C3 1.413(14) . ?
C2 U1 2.852(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(14) . ?
C3 C10 1.550(13) . ?
C3 U1 2.833(9) . ?
C4 C5 1.401(13) . ?
C4 U1 2.728(9) . ?
C4 H4 0.9500 . ?
C5 U1 2.719(9) . ?
C5 H5 0.9500 . ?
C6 C8 1.485(17) . ?
C6 C7 1.543(16) . ?
C6 C9 1.559(16) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12 1.499(14) . ?
C10 C11 1.514(14) . ?
C10 C13 1.524(15) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.394(14) . ?
C14 C18 1.432(14) . ?
C14 C19 1.535(14) . ?
C14 U1 2.926(10) . ?
C15 C16 1.430(13) . ?
C15 U1 2.858(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(14) . ?
C16 C23 1.530(14) . ?
C16 U1 2.812(9) . ?
C17 C18 1.405(13) . ?
C17 U1 2.750(9) . ?
C17 H17 0.9500 . ?
C18 U1 2.803(9) . ?
C18 H18 0.9500 . ?
C19 C21 1.507(14) . ?
C19 C20 1.522(15) . ?
C19 C22 1.536(13) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25 1.506(15) . ?
C23 C26 1.521(16) . ?
C23 C24 1.542(15) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 O1 1.424(11) . ?
C27 C37 1.541(13) . ?
C27 C28 1.542(13) . ?
C27 C33 1.546(14) . ?
C28 C29 1.332(13) . ?
C28 C38 1.486(14) . ?
C29 C30 1.244(14) . ?
C30 C31 1.299(13) . ?
C31 C44 1.533(15) . ?
C31 C32 1.569(14) . ?
C32 O2 1.404(12) . ?
C32 C50 1.516(13) . ?
C32 C54 1.522(14) . ?
C33 C34 1.508(16) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.510(14) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.501(15) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.535(14) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.396(17) . ?
C38 C43 1.402(17) . ?
C39 C40 1.39(2) . ?
C39 H39 0.9500 . ?
C40 C41 1.31(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.38(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.397(19) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C49 1.355(16) . ?
C44 C45 1.379(14) . ?
C45 C46 1.413(16) . ?
C45 H45 0.9500 . ?
C46 C47 1.334(19) . ?
C46 H46 0.9500 . ?
C47 C48 1.354(19) . ?
C47 H47 0.9500 . ?
C48 C49 1.373(17) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.520(14) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.520(15) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.528(15) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.523(15) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
O1 U1 2.104(6) . ?
O2 U1 2.116(7) . ?

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
C5 C1 C2 107.9(8) . . ?
C5 C1 C6 128.0(9) . . ?
C2 C1 C6 121.5(9) . . ?
C5 C1 U1 71.5(5) . . ?
C2 C1 U1 76.5(5) . . ?
C6 C1 U1 132.5(6) . . ?
C3 C2 C1 107.5(8) . . ?
C3 C2 U1 74.8(5) . . ?
C1 C2 U1 74.5(5) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
U1 C2 H2 116.5 . . ?
C4 C3 C2 106.9(9) . . ?
C4 C3 C10 127.2(9) . . ?
C2 C3 C10 122.6(9) . . ?
C4 C3 U1 71.4(5) . . ?
C2 C3 U1 76.4(5) . . ?
C10 C3 U1 133.9(7) . . ?
C3 C4 C5 108.8(9) . . ?
C3 C4 U1 79.8(5) . . ?
C5 C4 U1 74.8(5) . . ?
C3 C4 H4 125.6 . . ?
C5 C4 H4 125.6 . . ?
U1 C4 H4 112.2 . . ?
C1 C5 C4 108.8(8) . . ?
C1 C5 U1 80.2(6) . . ?
C4 C5 U1 75.4(5) . . ?
C1 C5 H5 125.6 . . ?
C4 C5 H5 125.6 . . ?
U1 C5 H5 111.2 . . ?
C8 C6 C7 108.7(11) . . ?
C8 C6 C9 107.8(10) . . ?
C7 C6 C9 108.1(10) . . ?
C8 C6 C1 108.5(9) . . ?
C7 C6 C1 109.2(9) . . ?
C9 C6 C1 114.5(9) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C10 C11 108.4(9) . . ?
C12 C10 C13 108.0(9) . . ?
C11 C10 C13 107.2(9) . . ?
C12 C10 C3 112.9(8) . . ?
C11 C10 C3 107.9(9) . . ?
C13 C10 C3 112.2(8) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C18 105.0(9) . . ?
C15 C14 C19 126.5(9) . . ?
C18 C14 C19 126.8(9) . . ?
C15 C14 U1 73.4(5) . . ?
C18 C14 U1 70.8(5) . . ?
C19 C14 U1 131.4(6) . . ?
C14 C15 C16 111.8(9) . . ?
C14 C15 U1 78.8(6) . . ?
C16 C15 U1 73.6(5) . . ?
C14 C15 H15 124.1 . . ?
C16 C15 H15 124.1 . . ?
U1 C15 H15 115.1 . . ?
C17 C16 C15 104.5(9) . . ?
C17 C16 C23 131.6(9) . . ?
C15 C16 C23 122.8(9) . . ?
C17 C16 U1 73.0(5) . . ?
C15 C16 U1 77.2(5) . . ?
C23 C16 U1 123.8(6) . . ?
C16 C17 C18 110.4(9) . . ?
C16 C17 U1 78.0(5) . . ?
C18 C17 U1 77.4(5) . . ?
C16 C17 H17 124.8 . . ?
C18 C17 H17 124.8 . . ?
U1 C17 H17 111.9 . . ?
C17 C18 C14 108.2(9) . . ?
C17 C18 U1 73.3(5) . . ?
C14 C18 U1 80.4(5) . . ?
C17 C18 H18 125.9 . . ?
C14 C18 H18 125.9 . . ?
U1 C18 H18 112.8 . . ?
C21 C19 C20 108.4(9) . . ?
C21 C19 C14 106.3(8) . . ?
C20 C19 C14 112.0(8) . . ?
C21 C19 C22 108.7(8) . . ?
C20 C19 C22 109.7(9) . . ?
C14 C19 C22 111.7(8) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C26 110.4(11) . . ?
C25 C23 C16 111.6(8) . . ?
C26 C23 C16 108.4(9) . . ?
C25 C23 C24 109.4(9) . . ?
C26 C23 C24 108.7(9) . . ?
C16 C23 C24 108.3(9) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O1 C27 C37 109.3(7) . . ?
O1 C27 C28 107.8(8) . . ?
C37 C27 C28 109.4(8) . . ?
O1 C27 C33 111.2(8) . . ?
C37 C27 C33 107.2(8) . . ?
C28 C27 C33 111.9(8) . . ?
C29 C28 C38 119.7(9) . . ?
C29 C28 C27 119.9(9) . . ?
C38 C28 C27 120.4(8) . . ?
C30 C29 C28 178.1(12) . . ?
C29 C30 C31 178.3(11) . . ?
C30 C31 C44 119.4(9) . . ?
C30 C31 C32 119.8(9) . . ?
C44 C31 C32 120.6(8) . . ?
O2 C32 C50 109.8(8) . . ?
O2 C32 C54 110.4(7) . . ?
C50 C32 C54 108.9(8) . . ?
O2 C32 C31 107.8(8) . . ?
C50 C32 C31 112.1(7) . . ?
C54 C32 C31 107.8(8) . . ?
C34 C33 C27 112.5(9) . . ?
C34 C33 H33A 109.1 . . ?
C27 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C27 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 C35 112.0(9) . . ?
C33 C34 H34A 109.2 . . ?
C35 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C35 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C36 C35 C34 111.8(9) . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35B 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 C37 110.3(8) . . ?
C35 C36 H36A 109.6 . . ?
C37 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
C37 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C36 C37 C27 112.3(8) . . ?
C36 C37 H37A 109.1 . . ?
C27 C37 H37A 109.1 . . ?
C36 C37 H37B 109.1 . . ?
C27 C37 H37B 109.1 . . ?
H37A C37 H37B 107.9 . . ?
C39 C38 C43 117.9(12) . . ?
C39 C38 C28 125.4(12) . . ?
C43 C38 C28 116.5(11) . . ?
C40 C39 C38 119.0(16) . . ?
C40 C39 H39 120.5 . . ?
C38 C39 H39 120.5 . . ?
C41 C40 C39 123.4(17) . . ?
C41 C40 H40 118.3 . . ?
C39 C40 H40 118.3 . . ?
C40 C41 C42 119.3(14) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C41 C42 C43 120.7(15) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C42 C43 C38 119.7(14) . . ?
C42 C43 H43 120.2 . . ?
C38 C43 H43 120.2 . . ?
C49 C44 C45 119.9(11) . . ?
C49 C44 C31 119.9(9) . . ?
C45 C44 C31 120.1(10) . . ?
C44 C45 C46 119.2(12) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C47 C46 C45 117.9(11) . . ?
C47 C46 H46 121.1 . . ?
C45 C46 H46 121.1 . . ?
C46 C47 C48 123.8(13) . . ?
C46 C47 H47 118.1 . . ?
C48 C47 H47 118.1 . . ?
C47 C48 C49 118.0(13) . . ?
C47 C48 H48 121.0 . . ?
C49 C48 H48 121.0 . . ?
C44 C49 C48 121.0(12) . . ?
C44 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C32 C50 C51 113.0(8) . . ?
C32 C50 H50A 109.0 . . ?
C51 C50 H50A 109.0 . . ?
C32 C50 H50B 109.0 . . ?
C51 C50 H50B 109.0 . . ?
H50A C50 H50B 107.8 . . ?
C50 C51 C52 112.8(9) . . ?
C50 C51 H51A 109.0 . . ?
C52 C51 H51A 109.0 . . ?
C50 C51 H51B 109.0 . . ?
C52 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C51 C52 C53 110.6(8) . . ?
C51 C52 H52A 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
C54 C53 C52 110.9(9) . . ?
C54 C53 H53A 109.5 . . ?
C52 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 108.0 . . ?
C32 C54 C53 114.1(9) . . ?
C32 C54 H54A 108.7 . . ?
C53 C54 H54A 108.7 . . ?
C32 C54 H54B 108.7 . . ?
C53 C54 H54B 108.7 . . ?
H54A C54 H54B 107.6 . . ?
C27 O1 U1 160.9(6) . . ?
C32 O2 U1 159.8(6) . . ?
O1 U1 O2 119.1(3) . . ?
O1 U1 C5 122.6(3) . . ?
O2 U1 C5 103.4(3) . . ?
O1 U1 C4 120.2(3) . . ?
O2 U1 C4 81.3(3) . . ?
C5 U1 C4 29.8(3) . . ?
O1 U1 C17 81.8(3) . . ?
O2 U1 C17 121.8(3) . . ?
C5 U1 C17 107.9(3) . . ?
C4 U1 C17 137.4(3) . . ?
O1 U1 C18 105.6(3) . . ?
O2 U1 C18 120.5(3) . . ?
C5 U1 C18 80.6(3) . . ?
C4 U1 C18 109.1(3) . . ?
C17 U1 C18 29.3(3) . . ?
O1 U1 C16 88.3(3) . . ?
O2 U1 C16 94.0(3) . . ?
C5 U1 C16 127.2(3) . . ?
C4 U1 C16 149.8(3) . . ?
C17 U1 C16 28.9(3) . . ?
C18 U1 C16 48.3(3) . . ?
O1 U1 C1 95.4(3) . . ?
O2 U1 C1 128.6(3) . . ?
C5 U1 C1 28.3(3) . . ?
C4 U1 C1 47.6(3) . . ?
C17 U1 C1 98.4(3) . . ?
C18 U1 C1 79.4(3) . . ?
C16 U1 C1 126.0(3) . . ?
O1 U1 C3 91.7(3) . . ?
O2 U1 C3 91.6(3) . . ?
C5 U1 C3 48.1(3) . . ?
C4 U1 C3 28.8(3) . . ?
C17 U1 C3 144.8(3) . . ?
C18 U1 C3 125.8(3) . . ?
C16 U1 C3 173.6(3) . . ?
C1 U1 C3 47.6(3) . . ?
O1 U1 C2 77.1(3) . . ?
O2 U1 C2 120.4(2) . . ?
C5 U1 C2 47.5(3) . . ?
C4 U1 C2 47.5(3) . . ?
C17 U1 C2 117.1(3) . . ?
C18 U1 C2 105.8(3) . . ?
C16 U1 C2 145.6(3) . . ?
C1 U1 C2 29.0(3) . . ?
C3 U1 C2 28.8(3) . . ?
O1 U1 C15 117.3(2) . . ?
O2 U1 C15 77.4(3) . . ?
C5 U1 C15 107.8(3) . . ?
C4 U1 C15 122.1(3) . . ?
C17 U1 C15 46.8(3) . . ?
C18 U1 C15 46.6(3) . . ?
C16 U1 C15 29.2(3) . . ?
C1 U1 C15 121.1(3) . . ?
C3 U1 C15 150.8(3) . . ?
C2 U1 C15 150.0(3) . . ?
O1 U1 C14 129.4(2) . . ?
O2 U1 C14 92.1(3) . . ?
C5 U1 C14 81.4(3) . . ?
C4 U1 C14 102.1(3) . . ?
C17 U1 C14 47.6(3) . . ?
C18 U1 C14 28.8(3) . . ?
C16 U1 C14 48.0(3) . . ?
C1 U1 C14 93.5(3) . . ?
C3 U1 C14 128.7(3) . . ?
C2 U1 C14 122.4(3) . . ?
C15 U1 C14 27.8(3) . . ?

_refine_diff_density_max         2.564
_refine_diff_density_min         -2.489
_refine_diff_density_rms         0.246



####################################################################### 
# 
# 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_compound9
_audit_block_doi                 10.5517/ccdc.csd.cc1nbcly
_database_code_depnum_ccdc_archive 'CCDC 1529310'
_audit_update_record             
;
2017-01-24 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H84 O2 U'
_chemical_formula_sum            'C80 H84 O2 U'
_chemical_formula_weight         1315.50

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.734(8)
_cell_length_b                   14.198(10)
_cell_length_c                   21.577(15)
_cell_angle_alpha                74.345(11)
_cell_angle_beta                 79.240(10)
_cell_angle_gamma                86.690(11)
_cell_volume                     3400(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    6827
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      23.97

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.431
_shelx_estimated_absorpt_T_min   0.642
_shelx_estimated_absorpt_T_max   0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22689
_diffrn_reflns_av_unetI/netI     0.0827
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.490
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             15351
_reflns_number_gt                11692
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0501P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15351
_refine_ls_number_parameters     794
_refine_ls_number_restraints     585
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1036
_refine_ls_wR_factor_gt          0.0958
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.001
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1787(4) 0.3468(4) 0.3467(2) 0.0445(12) Uani 1 1 d . U . . .
C2 C 0.2421(4) 0.2636(4) 0.3357(2) 0.0426(12) Uani 1 1 d . U . . .
H2 H 0.2563 0.2079 0.3695 0.051 Uiso 1 1 calc R U . . .
C3 C 0.2818(4) 0.2732(3) 0.2685(2) 0.0377(11) Uani 1 1 d . U . . .
C4 C 0.2474(4) 0.3696(4) 0.2362(2) 0.0428(12) Uani 1 1 d . U . . .
H4 H 0.2644 0.3995 0.1905 0.051 Uiso 1 1 calc R U . . .
C5 C 0.1835(4) 0.4127(4) 0.2843(3) 0.0471(12) Uani 1 1 d . U . . .
H5 H 0.1492 0.4761 0.2758 0.057 Uiso 1 1 calc R U . . .
C6 C 0.0889(5) 0.3511(5) 0.4084(3) 0.0647(17) Uani 1 1 d D U . . .
C7 C 0.0804(9) 0.4375(8) 0.4322(5) 0.066(3) Uani 0.620(8) 1 d . U P A 1
H7A H 0.0198 0.4283 0.4712 0.099 Uiso 0.620(8) 1 calc R U P A 1
H7B H 0.1549 0.4486 0.4433 0.099 Uiso 0.620(8) 1 calc R U P A 1
H7C H 0.0608 0.4941 0.3982 0.099 Uiso 0.620(8) 1 calc R U P A 1
C8 C -0.0352(10) 0.3263(10) 0.3978(6) 0.073(4) Uani 0.620(8) 1 d . U P A 1
H8A H -0.0294 0.2677 0.3817 0.109 Uiso 0.620(8) 1 calc R U P A 1
H8B H -0.0896 0.3145 0.4395 0.109 Uiso 0.620(8) 1 calc R U P A 1
H8C H -0.0631 0.3815 0.3658 0.109 Uiso 0.620(8) 1 calc R U P A 1
C9 C 0.1062(9) 0.2620(7) 0.4672(4) 0.068(2) Uani 0.620(8) 1 d D U P A 1
H9A H 0.1124 0.2017 0.4530 0.102 Uiso 0.620(8) 1 calc R U P A 1
H9B H 0.1774 0.2709 0.4825 0.102 Uiso 0.620(8) 1 calc R U P A 1
H9C H 0.0398 0.2578 0.5028 0.102 Uiso 0.620(8) 1 calc R U P A 1
C7' C 0.0045(18) 0.2791(16) 0.4191(10) 0.090(7) Uani 0.380(8) 1 d . U P A 2
H7'1 H -0.0075 0.2716 0.3769 0.136 Uiso 0.380(8) 1 calc R U P A 2
H7'2 H 0.0309 0.2168 0.4451 0.136 Uiso 0.380(8) 1 calc R U P A 2
H7'3 H -0.0686 0.2990 0.4426 0.136 Uiso 0.380(8) 1 calc R U P A 2
C8' C 0.1391(16) 0.3907(16) 0.4558(7) 0.083(6) Uani 0.380(8) 1 d . U P A 2
H8'1 H 0.1967 0.4408 0.4314 0.124 Uiso 0.380(8) 1 calc R U P A 2
H8'2 H 0.0769 0.4196 0.4821 0.124 Uiso 0.380(8) 1 calc R U P A 2
H8'3 H 0.1764 0.3374 0.4846 0.124 Uiso 0.380(8) 1 calc R U P A 2
C9' C 0.0162(13) 0.4438(9) 0.3829(8) 0.068(2) Uani 0.380(8) 1 d D U P A 2
H9'1 H 0.0641 0.5021 0.3729 0.102 Uiso 0.380(8) 1 calc R U P A 2
H9'2 H -0.0101 0.4396 0.3432 0.102 Uiso 0.380(8) 1 calc R U P A 2
H9'3 H -0.0513 0.4481 0.4166 0.102 Uiso 0.380(8) 1 calc R U P A 2
C10 C 0.3250(4) 0.1917(4) 0.2350(3) 0.0495(13) Uani 1 1 d . U . . .
C11 C 0.2757(7) 0.0953(5) 0.2766(4) 0.102(3) Uani 1 1 d . U . . .
H11A H 0.2854 0.0478 0.2503 0.153 Uiso 1 1 calc R U . . .
H11B H 0.1931 0.1033 0.2930 0.153 Uiso 1 1 calc R U . . .
H11C H 0.3166 0.0716 0.3136 0.153 Uiso 1 1 calc R U . . .
C12 C 0.2759(6) 0.2131(6) 0.1702(4) 0.091(2) Uani 1 1 d . U . . .
H12A H 0.2990 0.2787 0.1431 0.136 Uiso 1 1 calc R U . . .
H12B H 0.1911 0.2092 0.1803 0.136 Uiso 1 1 calc R U . . .
H12C H 0.3068 0.1646 0.1464 0.136 Uiso 1 1 calc R U . . .
C13 C 0.4554(5) 0.1847(5) 0.2171(3) 0.0659(17) Uani 1 1 d . U . . .
H13A H 0.4893 0.1694 0.2569 0.099 Uiso 1 1 calc R U . . .
H13B H 0.4857 0.2472 0.1881 0.099 Uiso 1 1 calc R U . . .
H13C H 0.4758 0.1329 0.1947 0.099 Uiso 1 1 calc R U . . .
C14 C 0.5177(5) 0.3094(5) 0.3999(3) 0.0581(15) Uani 1 1 d . U . . .
C15 C 0.6009(5) 0.3794(5) 0.3639(3) 0.0659(17) Uani 1 1 d . U . . .
H15 H 0.6739 0.3652 0.3406 0.079 Uiso 1 1 calc R U . . .
C16 C 0.5610(4) 0.4744(4) 0.3671(2) 0.0428(12) Uani 1 1 d . U . . .
C17 C 0.4445(5) 0.4635(5) 0.4038(2) 0.0606(16) Uani 1 1 d . U . . .
H17 H 0.3943 0.5149 0.4128 0.073 Uiso 1 1 calc R U . . .
C18 C 0.4187(6) 0.3639(5) 0.4239(3) 0.0660(17) Uani 1 1 d . U . . .
H18 H 0.3475 0.3363 0.4492 0.079 Uiso 1 1 calc R U . . .
C19 C 0.5336(6) 0.1990(5) 0.4295(3) 0.0788(19) Uani 1 1 d . U . . .
C20 C 0.644(3) 0.193(2) 0.4674(16) 0.133(12) Uani 0.417(18) 1 d . U P B 1
H20A H 0.6263 0.2316 0.4994 0.200 Uiso 0.417(18) 1 calc R U P B 1
H20B H 0.6574 0.1245 0.4899 0.200 Uiso 0.417(18) 1 calc R U P B 1
H20C H 0.7130 0.2187 0.4354 0.200 Uiso 0.417(18) 1 calc R U P B 1
C21 C 0.549(2) 0.1453(17) 0.3816(11) 0.103(7) Uani 0.417(18) 1 d . U P B 1
H21A H 0.5585 0.0757 0.4026 0.155 Uiso 0.417(18) 1 calc R U P B 1
H21B H 0.4804 0.1544 0.3605 0.155 Uiso 0.417(18) 1 calc R U P B 1
H21C H 0.6177 0.1688 0.3487 0.155 Uiso 0.417(18) 1 calc R U P B 1
C22 C 0.4162(19) 0.1659(19) 0.4836(13) 0.115(8) Uani 0.417(18) 1 d . U P B 1
H22A H 0.4080 0.2040 0.5159 0.172 Uiso 0.417(18) 1 calc R U P B 1
H22B H 0.3487 0.1776 0.4617 0.172 Uiso 0.417(18) 1 calc R U P B 1
H22C H 0.4214 0.0961 0.5056 0.172 Uiso 0.417(18) 1 calc R U P B 1
C20' C 0.5839(17) 0.1847(10) 0.4889(7) 0.090(5) Uani 0.583(18) 1 d . U P B 2
H20D H 0.6489 0.2297 0.4800 0.135 Uiso 0.583(18) 1 calc R U P B 2
H20E H 0.5247 0.1979 0.5241 0.135 Uiso 0.583(18) 1 calc R U P B 2
H20F H 0.6118 0.1171 0.5022 0.135 Uiso 0.583(18) 1 calc R U P B 2
C21' C 0.4326(14) 0.1311(11) 0.4408(10) 0.119(7) Uani 0.583(18) 1 d . U P B 2
H21D H 0.4010 0.1424 0.4004 0.178 Uiso 0.583(18) 1 calc R U P B 2
H21E H 0.4592 0.0630 0.4537 0.178 Uiso 0.583(18) 1 calc R U P B 2
H21F H 0.3721 0.1438 0.4756 0.178 Uiso 0.583(18) 1 calc R U P B 2
C22' C 0.6342(16) 0.1573(10) 0.3801(7) 0.093(5) Uani 0.583(18) 1 d . U P B 2
H22D H 0.6080 0.1638 0.3386 0.139 Uiso 0.583(18) 1 calc R U P B 2
H22E H 0.7054 0.1948 0.3721 0.139 Uiso 0.583(18) 1 calc R U P B 2
H22F H 0.6494 0.0882 0.4000 0.139 Uiso 0.583(18) 1 calc R U P B 2
C23 C 0.6311(5) 0.5655(5) 0.3535(3) 0.0641(16) Uani 1 1 d . U . . .
C24 C 0.6942(6) 0.5575(6) 0.4113(3) 0.088(2) Uani 1 1 d . U . . .
H24A H 0.7440 0.6145 0.4018 0.132 Uiso 1 1 calc R U . . .
H24B H 0.7417 0.4978 0.4177 0.132 Uiso 1 1 calc R U . . .
H24C H 0.6369 0.5550 0.4510 0.132 Uiso 1 1 calc R U . . .
C25 C 0.7301(6) 0.5725(6) 0.2916(3) 0.100(3) Uani 1 1 d . U . . .
H25A H 0.6950 0.5768 0.2531 0.151 Uiso 1 1 calc R U . . .
H25B H 0.7798 0.5141 0.2992 0.151 Uiso 1 1 calc R U . . .
H25C H 0.7768 0.6308 0.2841 0.151 Uiso 1 1 calc R U . . .
C26 C 0.572(4) 0.665(3) 0.3277(15) 0.097(6) Uani 0.5 1 d . U P C 1
H26A H 0.6270 0.7178 0.3209 0.145 Uiso 0.5 1 calc R U P C 1
H26B H 0.5488 0.6667 0.2861 0.145 Uiso 0.5 1 calc R U P C 1
H26C H 0.5037 0.6730 0.3596 0.145 Uiso 0.5 1 calc R U P C 1
C26' C 0.560(4) 0.651(3) 0.3522(15) 0.097(6) Uani 0.5 1 d . U P C 2
H26D H 0.6089 0.7080 0.3432 0.145 Uiso 0.5 1 calc R U P C 2
H26E H 0.5131 0.6596 0.3178 0.145 Uiso 0.5 1 calc R U P C 2
H26F H 0.5084 0.6427 0.3946 0.145 Uiso 0.5 1 calc R U P C 2
C27 C 0.3225(4) 0.6648(3) 0.2355(2) 0.0351(10) Uani 1 1 d . U . . .
C28 C 0.4236(4) 0.7199(3) 0.1828(2) 0.0384(11) Uani 1 1 d . U . . .
C29 C 0.5132(4) 0.6642(4) 0.1643(2) 0.0410(11) Uani 1 1 d . U . . .
C30 C 0.5874(4) 0.6046(4) 0.1470(2) 0.0373(11) Uani 1 1 d . U . . .
C31 C 0.6642(4) 0.5438(4) 0.1224(2) 0.0342(10) Uani 1 1 d . U . . .
C32 C 0.6498(4) 0.4320(3) 0.1554(2) 0.0344(10) Uani 1 1 d . U . . .
C33 C 0.2205(4) 0.6613(3) 0.2005(2) 0.0400(11) Uani 1 1 d . U . . .
C34 C 0.1081(5) 0.6955(4) 0.2193(3) 0.0607(15) Uani 1 1 d . U . . .
H34 H 0.0914 0.7215 0.2563 0.073 Uiso 1 1 calc R U . . .
C35 C 0.0206(6) 0.6917(5) 0.1841(4) 0.083(2) Uani 1 1 d . U . . .
H35 H -0.0552 0.7149 0.1973 0.100 Uiso 1 1 calc R U . . .
C36 C 0.0442(7) 0.6542(5) 0.1298(4) 0.084(2) Uani 1 1 d . U . . .
H36 H -0.0153 0.6517 0.1059 0.100 Uiso 1 1 calc R U . . .
C37 C 0.1551(6) 0.6204(5) 0.1106(3) 0.0709(18) Uani 1 1 d . U . . .
H37 H 0.1714 0.5948 0.0735 0.085 Uiso 1 1 calc R U . . .
C38 C 0.2429(5) 0.6237(4) 0.1459(2) 0.0501(13) Uani 1 1 d . U . . .
H38 H 0.3185 0.6003 0.1325 0.060 Uiso 1 1 calc R U . . .
C39 C 0.2870(4) 0.7104(3) 0.2943(2) 0.0379(11) Uani 1 1 d . U . . .
C40 C 0.3226(6) 0.7991(4) 0.2972(3) 0.0633(16) Uani 1 1 d . U . . .
H40 H 0.3724 0.8387 0.2608 0.076 Uiso 1 1 calc R U . . .
C41 C 0.2852(6) 0.8318(5) 0.3544(3) 0.0764(19) Uani 1 1 d . U . . .
H41 H 0.3104 0.8934 0.3558 0.092 Uiso 1 1 calc R U . . .
C42 C 0.2138(6) 0.7763(5) 0.4072(3) 0.0660(17) Uani 1 1 d . U . . .
H42 H 0.1846 0.8005 0.4441 0.079 Uiso 1 1 calc R U . . .
C43 C 0.1858(6) 0.6868(5) 0.4058(3) 0.0740(19) Uani 1 1 d . U . . .
H43 H 0.1412 0.6449 0.4434 0.089 Uiso 1 1 calc R U . . .
C44 C 0.2216(5) 0.6548(4) 0.3498(3) 0.0687(18) Uani 1 1 d . U . . .
H44 H 0.1994 0.5913 0.3501 0.082 Uiso 1 1 calc R U . . .
C45 C 0.4218(5) 0.8262(4) 0.1471(2) 0.0457(13) Uani 1 1 d . U . . .
C46 C 0.5241(6) 0.8800(5) 0.1297(3) 0.0722(18) Uani 1 1 d . U . . .
H46 H 0.5937 0.8491 0.1417 0.087 Uiso 1 1 calc R U . . .
C47 C 0.5259(7) 0.9783(5) 0.0950(4) 0.087(2) Uani 1 1 d . U . . .
H47 H 0.5972 1.0127 0.0830 0.105 Uiso 1 1 calc R U . . .
C48 C 0.4286(7) 1.0256(5) 0.0782(3) 0.079(2) Uani 1 1 d . U . . .
H48 H 0.4312 1.0925 0.0544 0.095 Uiso 1 1 calc R U . . .
C49 C 0.3284(7) 0.9766(5) 0.0957(3) 0.085(2) Uani 1 1 d . U . . .
H49 H 0.2591 1.0098 0.0849 0.102 Uiso 1 1 calc R U . . .
C50 C 0.3240(6) 0.8764(4) 0.1300(3) 0.0683(17) Uani 1 1 d . U . . .
H50 H 0.2520 0.8433 0.1414 0.082 Uiso 1 1 calc R U . . .
C51 C 0.7521(4) 0.5884(4) 0.0626(2) 0.0360(10) Uani 1 1 d . U . . .
C52 C 0.8228(4) 0.5341(4) 0.0245(2) 0.0503(13) Uani 1 1 d . U . . .
H52 H 0.8189 0.4647 0.0374 0.060 Uiso 1 1 calc R U . . .
C53 C 0.8985(5) 0.5809(5) -0.0319(3) 0.0597(15) Uani 1 1 d . U . . .
H53 H 0.9445 0.5426 -0.0572 0.072 Uiso 1 1 calc R U . . .
C54 C 0.9084(5) 0.6800(5) -0.0516(3) 0.0568(15) Uani 1 1 d . U . . .
H54 H 0.9597 0.7111 -0.0904 0.068 Uiso 1 1 calc R U . . .
C55 C 0.8417(5) 0.7346(5) -0.0134(3) 0.0676(17) Uani 1 1 d . U . . .
H55 H 0.8488 0.8038 -0.0255 0.081 Uiso 1 1 calc R U . . .
C56 C 0.7651(4) 0.6892(4) 0.0418(3) 0.0532(14) Uani 1 1 d . U . . .
H56 H 0.7194 0.7283 0.0666 0.064 Uiso 1 1 calc R U . . .
C57 C 0.7573(4) 0.3857(4) 0.1836(2) 0.0398(11) Uani 1 1 d . U . . .
C58 C 0.7584(5) 0.2862(5) 0.2148(3) 0.0640(16) Uani 1 1 d . U . . .
H58 H 0.6937 0.2473 0.2173 0.077 Uiso 1 1 calc R U . . .
C59 C 0.8541(5) 0.2421(5) 0.2430(3) 0.0754(19) Uani 1 1 d . U . . .
H59 H 0.8536 0.1743 0.2645 0.090 Uiso 1 1 calc R U . . .
C60 C 0.9492(5) 0.2988(5) 0.2390(3) 0.0595(15) Uani 1 1 d . U . . .
H60 H 1.0143 0.2696 0.2576 0.071 Uiso 1 1 calc R U . . .
C61 C 0.9489(4) 0.3964(5) 0.2084(3) 0.0548(14) Uani 1 1 d . U . . .
H61 H 1.0140 0.4350 0.2057 0.066 Uiso 1 1 calc R U . . .
C62 C 0.8535(4) 0.4400(4) 0.1810(2) 0.0433(12) Uani 1 1 d . U . . .
H62 H 0.8546 0.5081 0.1602 0.052 Uiso 1 1 calc R U . . .
C63 C 0.6168(4) 0.3841(4) 0.1044(2) 0.0370(11) Uani 1 1 d . U . . .
C64 C 0.5151(4) 0.4138(4) 0.0815(2) 0.0442(12) Uani 1 1 d . U . . .
H64 H 0.4693 0.4635 0.0964 0.053 Uiso 1 1 calc R U . . .
C65 C 0.4776(5) 0.3726(4) 0.0370(3) 0.0606(16) Uani 1 1 d . U . . .
H65 H 0.4066 0.3936 0.0224 0.073 Uiso 1 1 calc R U . . .
C66 C 0.5439(7) 0.3012(5) 0.0142(3) 0.0716(19) Uani 1 1 d . U . . .
H66 H 0.5184 0.2732 -0.0162 0.086 Uiso 1 1 calc R U . . .
C67 C 0.6473(6) 0.2704(5) 0.0356(3) 0.0690(18) Uani 1 1 d . U . . .
H67 H 0.6932 0.2217 0.0197 0.083 Uiso 1 1 calc R U . . .
C68 C 0.6846(5) 0.3119(4) 0.0812(3) 0.0575(15) Uani 1 1 d . U . . .
H68 H 0.7555 0.2907 0.0960 0.069 Uiso 1 1 calc R U . . .
C69 C 0.9219(13) 0.9843(8) 0.2185(5) 0.245(8) Uani 1 1 d G U . . .
H69 H 0.9687 1.0203 0.1793 0.294 Uiso 1 1 calc R U . . .
C70 C 0.9737(8) 0.9265(9) 0.2689(7) 0.202(6) Uani 1 1 d G U . . .
H70 H 1.0559 0.9230 0.2642 0.242 Uiso 1 1 calc R U . . .
C71 C 0.9053(13) 0.8738(7) 0.3262(6) 0.203(6) Uani 1 1 d G U . . .
H71 H 0.9407 0.8343 0.3606 0.244 Uiso 1 1 calc R U . . .
C72 C 0.7851(12) 0.8789(8) 0.3331(5) 0.230(7) Uani 1 1 d G U . . .
H72 H 0.7384 0.8429 0.3723 0.277 Uiso 1 1 calc R U . . .
C73 C 0.7333(8) 0.9367(9) 0.2827(8) 0.233(7) Uani 1 1 d G U . . .
H73 H 0.6512 0.9402 0.2875 0.279 Uiso 1 1 calc R U . . .
C74 C 0.8017(14) 0.9894(7) 0.2254(6) 0.239(8) Uani 1 1 d G U . . .
H74 H 0.7663 1.0289 0.1910 0.286 Uiso 1 1 calc R U . . .
C75 C 0.9690(9) 0.9974(6) 0.5641(4) 0.100(3) Uani 1 1 d D U . . .
H75 H 0.9472 0.9953 0.6091 0.120 Uiso 1 1 calc R U . . .
C76 C 0.8852(7) 1.0090(6) 0.5258(5) 0.098(3) Uani 1 1 d . U . . .
H76 H 0.8058 1.0155 0.5439 0.118 Uiso 1 1 calc R U . . .
C77 C 1.0820(7) 0.9890(6) 0.5384(4) 0.098(2) Uani 1 1 d D U . . .
H77 H 1.1390 0.9816 0.5653 0.117 Uiso 1 1 calc R U . . .
C78 C 0.1005(13) 0.9776(14) -0.0327(9) 0.214(6) Uani 1 1 d . U . . .
H78 H 0.1689 0.9616 -0.0593 0.257 Uiso 1 1 calc R U . . .
C79 C 0.0580(13) 0.9160(10) 0.0251(7) 0.162(5) Uani 1 1 d . U . . .
H79 H 0.1017 0.8609 0.0442 0.194 Uiso 1 1 calc R U . . .
C80 C -0.0415(14) 0.9337(11) 0.0531(7) 0.165(5) Uani 1 1 d . U . . .
H80 H -0.0785 0.8849 0.0897 0.198 Uiso 1 1 calc R U . . .
O1 O 0.3619(2) 0.5670(2) 0.26046(13) 0.0350(7) Uani 1 1 d . . . . .
O2 O 0.5516(2) 0.4188(2) 0.20896(14) 0.0350(7) Uani 1 1 d . . . . .
U1 U 0.41712(2) 0.42013(2) 0.29046(2) 0.03120(6) Uani 1 1 d . . . . .


_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
C1 C2 1.410(7) . ?
C1 C5 1.411(7) . ?
C1 C6 1.549(7) . ?
C1 U1 2.961(5) . ?
C2 C3 1.410(6) . ?
C2 U1 2.952(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.431(7) . ?
C3 C10 1.537(6) . ?
C3 U1 2.880(5) . ?
C4 C5 1.419(7) . ?
C4 U1 2.709(5) . ?
C4 H4 0.9500 . ?
C5 U1 2.779(5) . ?
C5 H5 0.9500 . ?
C6 C7' 1.407(18) . ?
C6 C7 1.444(11) . ?
C6 C8' 1.511(17) . ?
C6 C9' 1.554(9) . ?
C6 C9 1.565(8) . ?
C6 C8 1.587(13) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C7' H7'1 0.9800 . ?
C7' H7'2 0.9800 . ?
C7' H7'3 0.9800 . ?
C8' H8'1 0.9800 . ?
C8' H8'2 0.9800 . ?
C8' H8'3 0.9800 . ?
C9' H9'1 0.9800 . ?
C9' H9'2 0.9800 . ?
C9' H9'3 0.9800 . ?
C10 C11 1.499(8) . ?
C10 C13 1.511(7) . ?
C10 C12 1.560(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.399(8) . ?
C14 C18 1.450(8) . ?
C14 C19 1.539(9) . ?
C14 U1 2.875(6) . ?
C15 C16 1.417(8) . ?
C15 U1 2.852(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.440(7) . ?
C16 C23 1.505(8) . ?
C16 U1 2.838(5) . ?
C17 C18 1.396(8) . ?
C17 U1 2.756(5) . ?
C17 H17 0.9500 . ?
C18 U1 2.775(6) . ?
C18 H18 0.9500 . ?
C19 C21 1.42(2) . ?
C19 C20' 1.470(14) . ?
C19 C21' 1.514(16) . ?
C19 C22 1.63(2) . ?
C19 C22' 1.634(15) . ?
C19 C20 1.64(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20' H20D 0.9800 . ?
C20' H20E 0.9800 . ?
C20' H20F 0.9800 . ?
C21' H21D 0.9800 . ?
C21' H21E 0.9800 . ?
C21' H21F 0.9800 . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23 C26' 1.43(4) . ?
C23 C24 1.540(8) . ?
C23 C26 1.54(4) . ?
C23 C25 1.584(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C27 O1 1.431(5) . ?
C27 C33 1.539(7) . ?
C27 C39 1.555(6) . ?
C27 C28 1.560(6) . ?
C28 C29 1.343(6) . ?
C28 C45 1.499(7) . ?
C29 C30 1.257(6) . ?
C30 C31 1.349(6) . ?
C31 C51 1.506(6) . ?
C31 C32 1.559(7) . ?
C32 O2 1.452(5) . ?
C32 C57 1.539(6) . ?
C32 C63 1.555(6) . ?
C33 C38 1.397(7) . ?
C33 C34 1.404(7) . ?
C34 C35 1.399(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(10) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.400(8) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.365(7) . ?
C39 C40 1.369(7) . ?
C40 C41 1.419(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.363(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.341(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(7) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.372(8) . ?
C45 C46 1.396(8) . ?
C46 C47 1.393(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.349(10) . ?
C47 H47 0.9500 . ?
C48 C49 1.340(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.415(8) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.387(7) . ?
C51 C52 1.403(6) . ?
C52 C53 1.393(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.362(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.387(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.377(7) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C62 1.388(7) . ?
C57 C58 1.392(8) . ?
C58 C59 1.411(8) . ?
C58 H58 0.9500 . ?
C59 C60 1.389(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.365(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.398(7) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.377(7) . ?
C63 C68 1.404(7) . ?
C64 C65 1.397(7) . ?
C64 H64 0.9500 . ?
C65 C66 1.382(9) . ?
C65 H65 0.9500 . ?
C66 C67 1.384(9) . ?
C66 H66 0.9500 . ?
C67 C68 1.417(8) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.3900 . ?
C69 C74 1.3900 . ?
C69 H69 0.9500 . ?
C70 C71 1.3900 . ?
C70 H70 0.9500 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C75 C77 1.350(9) . ?
C75 C76 1.373(12) . ?
C75 H75 0.9500 . ?
C76 C77 1.359(11) 2_776 ?
C76 H76 0.9500 . ?
C77 C76 1.359(11) 2_776 ?
C77 H77 0.9500 . ?
C78 C79 1.342(17) . ?
C78 C80 1.405(18) 2_575 ?
C78 H78 0.9500 . ?
C79 C80 1.255(15) . ?
C79 H79 0.9500 . ?
C80 C78 1.405(18) 2_575 ?
C80 H80 0.9500 . ?
O1 U1 2.112(3) . ?
O2 U1 2.135(3) . ?

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
C2 C1 C5 105.4(4) . . ?
C2 C1 C6 126.3(5) . . ?
C5 C1 C6 125.1(5) . . ?
C2 C1 U1 75.9(3) . . ?
C5 C1 U1 68.7(3) . . ?
C6 C1 U1 135.4(3) . . ?
C1 C2 C3 111.7(5) . . ?
C1 C2 U1 76.6(3) . . ?
C3 C2 U1 73.2(3) . . ?
C1 C2 H2 124.1 . . ?
C3 C2 H2 124.1 . . ?
U1 C2 H2 117.7 . . ?
C2 C3 C4 105.2(4) . . ?
C2 C3 C10 127.7(4) . . ?
C4 C3 C10 125.5(4) . . ?
C2 C3 U1 78.9(3) . . ?
C4 C3 U1 68.6(2) . . ?
C10 C3 U1 127.9(3) . . ?
C5 C4 C3 108.1(4) . . ?
C5 C4 U1 77.8(3) . . ?
C3 C4 U1 81.9(3) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
U1 C4 H4 107.5 . . ?
C1 C5 C4 109.4(5) . . ?
C1 C5 U1 83.1(3) . . ?
C4 C5 U1 72.3(3) . . ?
C1 C5 H5 125.3 . . ?
C4 C5 H5 125.3 . . ?
U1 C5 H5 111.5 . . ?
C7' C6 C8' 131.2(12) . . ?
C7' C6 C1 108.5(7) . . ?
C7 C6 C1 119.8(6) . . ?
C8' C6 C1 112.7(8) . . ?
C7' C6 C9' 99.3(13) . . ?
C8' C6 C9' 96.1(10) . . ?
C1 C6 C9' 102.6(7) . . ?
C7 C6 C9 106.9(7) . . ?
C1 C6 C9 110.3(5) . . ?
C7 C6 C8 109.5(7) . . ?
C1 C6 C8 108.5(6) . . ?
C9 C6 C8 100.1(7) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C7' H7'1 109.5 . . ?
C6 C7' H7'2 109.5 . . ?
H7'1 C7' H7'2 109.5 . . ?
C6 C7' H7'3 109.5 . . ?
H7'1 C7' H7'3 109.5 . . ?
H7'2 C7' H7'3 109.5 . . ?
C6 C8' H8'1 109.5 . . ?
C6 C8' H8'2 109.5 . . ?
H8'1 C8' H8'2 109.5 . . ?
C6 C8' H8'3 109.5 . . ?
H8'1 C8' H8'3 109.5 . . ?
H8'2 C8' H8'3 109.5 . . ?
C6 C9' H9'1 109.5 . . ?
C6 C9' H9'2 109.5 . . ?
H9'1 C9' H9'2 109.5 . . ?
C6 C9' H9'3 109.5 . . ?
H9'1 C9' H9'3 109.5 . . ?
H9'2 C9' H9'3 109.5 . . ?
C11 C10 C13 110.5(6) . . ?
C11 C10 C3 110.1(4) . . ?
C13 C10 C3 114.5(4) . . ?
C11 C10 C12 106.3(6) . . ?
C13 C10 C12 107.1(5) . . ?
C3 C10 C12 107.9(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C18 105.7(6) . . ?
C15 C14 C19 129.2(6) . . ?
C18 C14 C19 122.3(6) . . ?
C15 C14 U1 74.9(3) . . ?
C18 C14 U1 71.3(3) . . ?
C19 C14 U1 133.1(4) . . ?
C14 C15 C16 110.5(5) . . ?
C14 C15 U1 76.8(3) . . ?
C16 C15 U1 75.1(3) . . ?
C14 C15 H15 124.7 . . ?
C16 C15 H15 124.7 . . ?
U1 C15 H15 115.3 . . ?
C15 C16 C17 106.6(5) . . ?
C15 C16 C23 128.3(5) . . ?
C17 C16 C23 123.0(5) . . ?
C15 C16 U1 76.1(3) . . ?
C17 C16 U1 71.9(3) . . ?
C23 C16 U1 129.9(3) . . ?
C18 C17 C16 107.8(5) . . ?
C18 C17 U1 76.1(3) . . ?
C16 C17 U1 78.3(3) . . ?
C18 C17 H17 126.1 . . ?
C16 C17 H17 126.1 . . ?
U1 C17 H17 112.1 . . ?
C17 C18 C14 109.3(6) . . ?
C17 C18 U1 74.6(3) . . ?
C14 C18 U1 79.0(3) . . ?
C17 C18 H18 125.4 . . ?
C14 C18 H18 125.4 . . ?
U1 C18 H18 113.2 . . ?
C20' C19 C21' 111.5(10) . . ?
C21 C19 C14 112.4(11) . . ?
C20' C19 C14 108.8(8) . . ?
C21' C19 C14 119.3(8) . . ?
C21 C19 C22 111.3(14) . . ?
C14 C19 C22 104.9(10) . . ?
C20' C19 C22' 103.6(9) . . ?
C21' C19 C22' 103.6(10) . . ?
C14 C19 C22' 108.7(7) . . ?
C21 C19 C20 114.6(15) . . ?
C14 C19 C20 103.9(12) . . ?
C22 C19 C20 109.1(14) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C20' H20D 109.5 . . ?
C19 C20' H20E 109.5 . . ?
H20D C20' H20E 109.5 . . ?
C19 C20' H20F 109.5 . . ?
H20D C20' H20F 109.5 . . ?
H20E C20' H20F 109.5 . . ?
C19 C21' H21D 109.5 . . ?
C19 C21' H21E 109.5 . . ?
H21D C21' H21E 109.5 . . ?
C19 C21' H21F 109.5 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C19 C22' H22D 109.5 . . ?
C19 C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C19 C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C26' C23 C16 112.3(18) . . ?
C26' C23 C24 103.9(15) . . ?
C16 C23 C24 108.6(5) . . ?
C16 C23 C26 117.7(16) . . ?
C24 C23 C26 116.2(15) . . ?
C26' C23 C25 115.5(14) . . ?
C16 C23 C25 110.2(5) . . ?
C24 C23 C25 105.7(5) . . ?
C26 C23 C25 97.0(14) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C26' H26D 109.5 . . ?
C23 C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C23 C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
O1 C27 C33 108.7(4) . . ?
O1 C27 C39 107.5(3) . . ?
C33 C27 C39 112.3(4) . . ?
O1 C27 C28 107.3(3) . . ?
C33 C27 C28 107.3(4) . . ?
C39 C27 C28 113.5(4) . . ?
C29 C28 C45 118.6(4) . . ?
C29 C28 C27 116.1(4) . . ?
C45 C28 C27 125.0(4) . . ?
C30 C29 C28 172.7(5) . . ?
C29 C30 C31 174.3(5) . . ?
C30 C31 C51 117.5(4) . . ?
C30 C31 C32 117.3(4) . . ?
C51 C31 C32 125.1(4) . . ?
O2 C32 C57 108.1(3) . . ?
O2 C32 C63 106.8(3) . . ?
C57 C32 C63 113.8(4) . . ?
O2 C32 C31 108.1(3) . . ?
C57 C32 C31 112.4(4) . . ?
C63 C32 C31 107.4(4) . . ?
C38 C33 C34 118.6(5) . . ?
C38 C33 C27 117.3(4) . . ?
C34 C33 C27 124.0(5) . . ?
C35 C34 C33 120.5(6) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C36 C35 C34 120.2(7) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C37 C36 C35 119.8(6) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 C37 C38 120.2(6) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C33 C38 C37 120.6(6) . . ?
C33 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C44 C39 C40 116.6(4) . . ?
C44 C39 C27 117.6(4) . . ?
C40 C39 C27 125.6(4) . . ?
C39 C40 C41 120.1(5) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C42 C41 C40 121.1(6) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C43 C42 C41 118.4(5) . . ?
C43 C42 H42 120.8 . . ?
C41 C42 H42 120.8 . . ?
C42 C43 C44 120.5(6) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C39 C44 C43 123.0(6) . . ?
C39 C44 H44 118.5 . . ?
C43 C44 H44 118.5 . . ?
C50 C45 C46 116.2(5) . . ?
C50 C45 C28 124.1(5) . . ?
C46 C45 C28 119.7(5) . . ?
C47 C46 C45 121.2(7) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C48 C47 C46 121.3(7) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C49 C48 C47 119.0(7) . . ?
C49 C48 H48 120.5 . . ?
C47 C48 H48 120.5 . . ?
C48 C49 C50 121.0(7) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C45 C50 C49 121.3(6) . . ?
C45 C50 H50 119.3 . . ?
C49 C50 H50 119.3 . . ?
C56 C51 C52 116.3(4) . . ?
C56 C51 C31 119.7(4) . . ?
C52 C51 C31 123.9(5) . . ?
C53 C52 C51 120.7(5) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C54 C53 C52 121.7(5) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C53 C54 C55 118.3(5) . . ?
C53 C54 H54 120.9 . . ?
C55 C54 H54 120.9 . . ?
C56 C55 C54 120.4(6) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
C55 C56 C51 122.5(5) . . ?
C55 C56 H56 118.7 . . ?
C51 C56 H56 118.7 . . ?
C62 C57 C58 117.7(5) . . ?
C62 C57 C32 122.6(5) . . ?
C58 C57 C32 119.7(4) . . ?
C57 C58 C59 121.1(5) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 H58 119.5 . . ?
C60 C59 C58 119.5(6) . . ?
C60 C59 H59 120.3 . . ?
C58 C59 H59 120.3 . . ?
C61 C60 C59 119.8(5) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C60 C61 C62 120.6(5) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
C57 C62 C61 121.3(5) . . ?
C57 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C64 C63 C68 118.7(5) . . ?
C64 C63 C32 117.9(4) . . ?
C68 C63 C32 123.4(4) . . ?
C63 C64 C65 121.5(5) . . ?
C63 C64 H64 119.3 . . ?
C65 C64 H64 119.3 . . ?
C66 C65 C64 120.1(6) . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C67 119.9(5) . . ?
C65 C66 H66 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 C68 119.9(6) . . ?
C66 C67 H67 120.1 . . ?
C68 C67 H67 120.1 . . ?
C63 C68 C67 119.9(6) . . ?
C63 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C70 C69 C74 120.0 . . ?
C70 C69 H69 120.0 . . ?
C74 C69 H69 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 C69 120.0 . . ?
C73 C74 H74 120.0 . . ?
C69 C74 H74 120.0 . . ?
C77 C75 C76 120.7(8) . . ?
C77 C75 H75 119.6 . . ?
C76 C75 H75 119.6 . . ?
C77 C76 C75 118.7(7) 2_776 . ?
C77 C76 H76 120.6 2_776 . ?
C75 C76 H76 120.6 . . ?
C75 C77 C76 120.5(8) . 2_776 ?
C75 C77 H77 119.7 . . ?
C76 C77 H77 119.7 2_776 . ?
C79 C78 C80 118.5(15) . 2_575 ?
C79 C78 H78 120.7 . . ?
C80 C78 H78 120.7 2_575 . ?
C80 C79 C78 117.6(15) . . ?
C80 C79 H79 121.2 . . ?
C78 C79 H79 121.2 . . ?
C79 C80 C78 122.9(14) . 2_575 ?
C79 C80 H80 118.6 . . ?
C78 C80 H80 118.6 2_575 . ?
C27 O1 U1 175.3(3) . . ?
C32 O2 U1 170.7(3) . . ?
O1 U1 O2 98.87(11) . . ?
O1 U1 C4 88.13(14) . . ?
O2 U1 C4 94.75(14) . . ?
O1 U1 C17 85.64(16) . . ?
O2 U1 C17 125.76(15) . . ?
C4 U1 C17 139.49(16) . . ?
O1 U1 C18 110.98(16) . . ?
O2 U1 C18 130.96(16) . . ?
C4 U1 C18 123.24(17) . . ?
C17 U1 C18 29.23(18) . . ?
O1 U1 C5 74.12(14) . . ?
O2 U1 C5 122.46(14) . . ?
C4 U1 C5 29.93(14) . . ?
C17 U1 C5 110.83(16) . . ?
C18 U1 C5 103.11(17) . . ?
O1 U1 C16 89.91(14) . . ?
O2 U1 C16 95.98(13) . . ?
C4 U1 C16 169.27(13) . . ?
C17 U1 C16 29.78(15) . . ?
C18 U1 C16 48.16(17) . . ?
C5 U1 C16 139.79(14) . . ?
O1 U1 C15 117.79(16) . . ?
O2 U1 C15 84.38(16) . . ?
C4 U1 C15 153.94(18) . . ?
C17 U1 C15 48.18(18) . . ?
C18 U1 C15 47.59(18) . . ?
C5 U1 C15 150.12(18) . . ?
C16 U1 C15 28.85(16) . . ?
O1 U1 C14 133.73(14) . . ?
O2 U1 C14 102.84(15) . . ?
C4 U1 C14 129.45(17) . . ?
C17 U1 C14 48.64(19) . . ?
C18 U1 C14 29.68(17) . . ?
C5 U1 C14 123.32(17) . . ?
C16 U1 C14 47.79(17) . . ?
C15 U1 C14 28.28(17) . . ?
O1 U1 C3 117.22(14) . . ?
O2 U1 C3 94.17(12) . . ?
C4 U1 C3 29.46(14) . . ?
C17 U1 C3 131.50(16) . . ?
C18 U1 C3 104.72(17) . . ?
C5 U1 C3 48.09(15) . . ?
C16 U1 C3 149.08(15) . . ?
C15 U1 C3 124.50(18) . . ?
C14 U1 C3 101.44(16) . . ?
O1 U1 C2 119.11(13) . . ?
O2 U1 C2 119.51(12) . . ?
C4 U1 C2 46.75(15) . . ?
C17 U1 C2 103.78(16) . . ?
C18 U1 C2 78.72(17) . . ?
C5 U1 C2 45.97(15) . . ?
C16 U1 C2 126.51(14) . . ?
C15 U1 C2 111.74(18) . . ?
C14 U1 C2 83.96(17) . . ?
C3 U1 C2 27.95(12) . . ?
O1 U1 C1 93.55(13) . . ?
O2 U1 C1 140.18(12) . . ?
C4 U1 C1 47.82(14) . . ?
C17 U1 C1 92.67(15) . . ?
C18 U1 C1 77.12(17) . . ?
C5 U1 C1 28.23(15) . . ?
C16 U1 C1 121.85(14) . . ?
C15 U1 C1 122.31(17) . . ?
C14 U1 C1 95.10(16) . . ?
C3 U1 C1 47.08(12) . . ?
C2 U1 C1 27.58(13) . . ?

_refine_diff_density_max         1.661
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.109

####################################################################### 
# 
# 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_compound2
_audit_block_doi                 10.5517/ccdc.csd.cc1nbcjw
_database_code_depnum_ccdc_archive 'CCDC 1529308'
_audit_update_record             
;
2017-01-24 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H52 U'
_chemical_formula_sum            'C42 H52 U'
_chemical_formula_weight         794.86

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

_space_group_crystal_system      tetragonal
_space_group_IT_number           122
_space_group_name_H-M_alt        'I -4 2 d'
_space_group_name_Hall           'I -4 2bw'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x, -y+1/2, -z+1/4'
'-y+1/2, -x, z+3/4'
'-x, y+1/2, -z+1/4'
'y+1/2, x, z+3/4'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1, -z+3/4'
'-y+1, -x+1/2, z+5/4'
'-x+1/2, y+1, -z+3/4'
'y+1, x+1/2, z+5/4'

_cell_length_a                   24.935(16)
_cell_length_b                   24.935(16)
_cell_length_c                   11.671(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7256(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1548
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      18.26

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_F_000             3168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    4.500
_shelx_estimated_absorpt_T_min   0.466
_shelx_estimated_absorpt_T_max   0.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24779
_diffrn_reflns_av_unetI/netI     0.1064
_diffrn_reflns_av_R_equivalents  0.1515
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.633
_diffrn_reflns_theta_max         27.732
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4218
_reflns_number_gt                3261
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_max     0.987
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0441P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.53(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4218
_refine_ls_number_parameters     202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0525
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.0996
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6682(5) 0.8090(5) 0.9444(12) 0.027(3) Uani 1 1 d . . . . .
C2 C 0.6491(5) 0.8611(5) 0.9735(11) 0.024(3) Uani 1 1 d . . . . .
H2 H 0.6199 0.8786 0.9368 0.029 Uiso 1 1 calc R U . . .
C3 C 0.6794(5) 0.8833(5) 1.0647(10) 0.025(3) Uani 1 1 d . . . . .
C4 C 0.7200(5) 0.8446(5) 1.0902(12) 0.029(3) Uani 1 1 d . . . . .
H4 H 0.7472 0.8485 1.1464 0.034 Uiso 1 1 calc R U . . .
C5 C 0.7129(5) 0.7994(5) 1.0178(11) 0.029(3) Uani 1 1 d . . . . .
H5 H 0.7344 0.7679 1.0182 0.035 Uiso 1 1 calc R U . . .
C6 C 0.6392(5) 0.7700(4) 0.8683(17) 0.032(3) Uani 1 1 d . . . . .
C7 C 0.5841(5) 0.7588(7) 0.9259(14) 0.050(4) Uani 1 1 d . . . . .
H7A H 0.5898 0.7453 1.0038 0.074 Uiso 1 1 calc R U . . .
H7B H 0.5645 0.7319 0.8811 0.074 Uiso 1 1 calc R U . . .
H7C H 0.5632 0.7920 0.9291 0.074 Uiso 1 1 calc R U . . .
C8 C 0.6684(6) 0.7166(5) 0.8558(15) 0.043(4) Uani 1 1 d . . . . .
H8A H 0.7045 0.7229 0.8254 0.065 Uiso 1 1 calc R U . . .
H8B H 0.6485 0.6934 0.8032 0.065 Uiso 1 1 calc R U . . .
H8C H 0.6711 0.6992 0.9309 0.065 Uiso 1 1 calc R U . . .
C9 C 0.6291(6) 0.7948(6) 0.7502(13) 0.043(4) Uani 1 1 d . . . . .
H9A H 0.6115 0.8297 0.7593 0.065 Uiso 1 1 calc R U . . .
H9B H 0.6059 0.7709 0.7054 0.065 Uiso 1 1 calc R U . . .
H9C H 0.6633 0.7995 0.7103 0.065 Uiso 1 1 calc R U . . .
C10 C 0.6610(5) 0.9302(5) 1.1384(12) 0.023(3) Uani 1 1 d . . . . .
C11 C 0.6466(5) 0.9791(5) 1.0661(12) 0.029(3) Uani 1 1 d . . . . .
H11A H 0.6139 0.9716 1.0221 0.044 Uiso 1 1 calc R U . . .
H11B H 0.6761 0.9872 1.0133 0.044 Uiso 1 1 calc R U . . .
H11C H 0.6404 1.0100 1.1164 0.044 Uiso 1 1 calc R U . . .
C12 C 0.7051(6) 0.9464(5) 1.2250(12) 0.035(3) Uani 1 1 d . . . . .
H12A H 0.6915 0.9749 1.2751 0.052 Uiso 1 1 calc R U . . .
H12B H 0.7367 0.9594 1.1835 0.052 Uiso 1 1 calc R U . . .
H12C H 0.7150 0.9152 1.2714 0.052 Uiso 1 1 calc R U . . .
C13 C 0.6106(6) 0.9113(5) 1.2008(13) 0.041(4) Uani 1 1 d . . . . .
H13A H 0.5976 0.9399 1.2513 0.061 Uiso 1 1 calc R U . . .
H13B H 0.6190 0.8794 1.2466 0.061 Uiso 1 1 calc R U . . .
H13C H 0.5828 0.9024 1.1446 0.061 Uiso 1 1 calc R U . . .
C14 C 0.7697(5) 0.9733(4) 0.9116(11) 0.029(3) Uani 1 1 d . . . . .
C15 C 0.8025(5) 0.9457(5) 0.9780(11) 0.024(3) Uani 1 1 d . . . . .
C16 C 0.8461(5) 0.9572(5) 1.0550(11) 0.022(3) Uani 1 1 d . . . . .
C17 C 0.8801(5) 1.0014(5) 1.0428(11) 0.031(3) Uani 1 1 d . . . . .
H17 H 0.8742 1.0258 0.9815 0.037 Uiso 1 1 calc R U . . .
C18 C 0.9220(5) 1.0107(5) 1.1174(15) 0.038(3) Uani 1 1 d . . . . .
H18 H 0.9451 1.0404 1.1058 0.045 Uiso 1 1 calc R U . . .
C19 C 0.9301(5) 0.9767(6) 1.2085(13) 0.041(4) Uani 1 1 d . . . . .
H19 H 0.9585 0.9833 1.2611 0.049 Uiso 1 1 calc R U . . .
C20 C 0.8973(6) 0.9335(6) 1.2229(13) 0.041(4) Uani 1 1 d . . . . .
H20 H 0.9026 0.9107 1.2870 0.049 Uiso 1 1 calc R U . . .
C21 C 0.8563(5) 0.9220(6) 1.1464(11) 0.031(3) Uani 1 1 d . . . . .
H21 H 0.8353 0.8906 1.1558 0.037 Uiso 1 1 calc R U . . .
U1 U 0.7500 0.87804(2) 0.8750 0.02089(16) Uani 1 2 d S T P . .


_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
C1 C2 1.426(17) . ?
C1 C5 1.427(18) . ?
C1 C6 1.501(18) . ?
C1 U1 2.790(12) . ?
C2 C3 1.418(16) . ?
C2 U1 2.799(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.430(16) . ?
C3 C10 1.521(17) . ?
C3 U1 2.832(12) . ?
C4 C5 1.420(17) . ?
C4 U1 2.750(13) . ?
C4 H4 0.9500 . ?
C5 U1 2.735(13) . ?
C5 H5 0.9500 . ?
C6 C8 1.525(16) . ?
C6 C9 1.53(2) . ?
C6 C7 1.556(19) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.527(17) . ?
C10 C13 1.529(17) . ?
C10 C12 1.547(18) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C14 1.30(2) 15_646 ?
C14 C15 1.322(17) . ?
C14 U1 2.463(11) . ?
C15 C16 1.441(17) . ?
C15 U1 2.450(12) . ?
C16 C17 1.398(17) . ?
C16 C21 1.404(17) . ?
C17 C18 1.378(18) . ?
C17 H17 0.9500 . ?
C18 C19 1.38(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.36(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.386(18) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
U1 C15 2.450(12) 15_646 ?
U1 C14 2.463(11) 15_646 ?
U1 C5 2.735(13) 15_646 ?
U1 C4 2.750(13) 15_646 ?
U1 C1 2.790(12) 15_646 ?
U1 C2 2.799(12) 15_646 ?

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
C2 C1 C5 105.7(11) . . ?
C2 C1 C6 124.7(12) . . ?
C5 C1 C6 128.6(12) . . ?
C2 C1 U1 75.6(7) . . ?
C5 C1 U1 72.9(7) . . ?
C6 C1 U1 125.4(10) . . ?
C3 C2 C1 110.9(11) . . ?
C3 C2 U1 76.7(7) . . ?
C1 C2 U1 74.9(7) . . ?
C3 C2 H2 124.5 . . ?
C1 C2 H2 124.5 . . ?
U1 C2 H2 115.6 . . ?
C2 C3 C4 105.6(11) . . ?
C2 C3 C10 124.4(11) . . ?
C4 C3 C10 127.9(11) . . ?
C2 C3 U1 74.1(7) . . ?
C4 C3 U1 72.0(7) . . ?
C10 C3 U1 131.6(8) . . ?
C5 C4 C3 108.9(11) . . ?
C5 C4 U1 74.4(8) . . ?
C3 C4 U1 78.3(7) . . ?
C5 C4 H4 125.5 . . ?
C3 C4 H4 125.5 . . ?
U1 C4 H4 113.9 . . ?
C4 C5 C1 108.7(11) . . ?
C4 C5 U1 75.6(7) . . ?
C1 C5 U1 77.2(7) . . ?
C4 C5 H5 125.6 . . ?
C1 C5 H5 125.6 . . ?
U1 C5 H5 113.8 . . ?
C1 C6 C8 113.0(12) . . ?
C1 C6 C9 110.6(11) . . ?
C8 C6 C9 110.2(14) . . ?
C1 C6 C7 106.7(13) . . ?
C8 C6 C7 107.8(11) . . ?
C9 C6 C7 108.5(12) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 C11 111.9(12) . . ?
C3 C10 C13 106.3(10) . . ?
C11 C10 C13 108.3(10) . . ?
C3 C10 C12 110.9(10) . . ?
C11 C10 C12 108.7(10) . . ?
C13 C10 C12 110.7(12) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C14 C15 148.5(7) 15_646 . ?
C14 C14 U1 74.7(3) 15_646 . ?
C15 C14 U1 73.8(7) . . ?
C14 C15 C16 136.8(12) . . ?
C14 C15 U1 75.0(8) . . ?
C16 C15 U1 147.9(9) . . ?
C17 C16 C21 117.4(12) . . ?
C17 C16 C15 123.5(12) . . ?
C21 C16 C15 119.1(11) . . ?
C18 C17 C16 121.8(12) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C19 C18 C17 119.8(12) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 119.5(13) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 121.8(14) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C16 119.6(13) . . ?
C20 C21 H21 120.2 . . ?
C16 C21 H21 120.2 . . ?
C15 U1 C15 93.0(6) 15_646 . ?
C15 U1 C14 61.8(4) 15_646 . ?
C15 U1 C14 31.2(4) . . ?
C15 U1 C14 31.2(4) 15_646 15_646 ?
C15 U1 C14 61.8(4) . 15_646 ?
C14 U1 C14 30.6(6) . 15_646 ?
C15 U1 C5 127.8(4) 15_646 . ?
C15 U1 C5 112.0(4) . . ?
C14 U1 C5 130.8(4) . . ?
C14 U1 C5 136.9(4) 15_646 . ?
C15 U1 C5 112.0(4) 15_646 15_646 ?
C15 U1 C5 127.8(4) . 15_646 ?
C14 U1 C5 136.9(4) . 15_646 ?
C14 U1 C5 130.8(4) 15_646 15_646 ?
C5 U1 C5 88.3(6) . 15_646 ?
C15 U1 C4 84.6(4) 15_646 15_646 ?
C15 U1 C4 120.8(4) . 15_646 ?
C14 U1 C4 113.4(4) . 15_646 ?
C14 U1 C4 100.9(4) 15_646 15_646 ?
C5 U1 C4 115.5(4) . 15_646 ?
C5 U1 C4 30.0(4) 15_646 15_646 ?
C15 U1 C4 120.8(4) 15_646 . ?
C15 U1 C4 84.6(4) . . ?
C14 U1 C4 100.9(4) . . ?
C14 U1 C4 113.4(4) 15_646 . ?
C5 U1 C4 30.0(4) . . ?
C5 U1 C4 115.5(4) 15_646 . ?
C4 U1 C4 144.7(5) 15_646 . ?
C15 U1 C1 132.3(4) 15_646 15_646 ?
C15 U1 C1 100.2(4) . 15_646 ?
C14 U1 C1 120.0(4) . 15_646 ?
C14 U1 C1 133.7(4) 15_646 15_646 ?
C5 U1 C1 88.9(4) . 15_646 ?
C5 U1 C1 29.9(4) 15_646 15_646 ?
C4 U1 C1 49.4(4) 15_646 15_646 ?
C4 U1 C1 106.1(4) . 15_646 ?
C15 U1 C1 100.2(4) 15_646 . ?
C15 U1 C1 132.3(4) . . ?
C14 U1 C1 133.7(4) . . ?
C14 U1 C1 120.0(4) 15_646 . ?
C5 U1 C1 29.9(4) . . ?
C5 U1 C1 88.9(4) 15_646 . ?
C4 U1 C1 106.1(4) 15_646 . ?
C4 U1 C1 49.4(4) . . ?
C1 U1 C1 103.7(5) 15_646 . ?
C15 U1 C2 79.9(4) 15_646 . ?
C15 U1 C2 112.5(4) . . ?
C14 U1 C2 104.7(4) . . ?
C14 U1 C2 92.2(4) 15_646 . ?
C5 U1 C2 48.5(4) . . ?
C5 U1 C2 116.5(4) 15_646 . ?
C4 U1 C2 125.0(4) 15_646 . ?
C4 U1 C2 48.3(4) . . ?
C1 U1 C2 133.1(4) 15_646 . ?
C1 U1 C2 29.6(3) . . ?
C15 U1 C2 112.5(4) 15_646 15_646 ?
C15 U1 C2 79.9(4) . 15_646 ?
C14 U1 C2 92.2(4) . 15_646 ?
C14 U1 C2 104.7(4) 15_646 15_646 ?
C5 U1 C2 116.5(4) . 15_646 ?
C5 U1 C2 48.5(4) 15_646 15_646 ?
C4 U1 C2 48.3(4) 15_646 15_646 ?
C4 U1 C2 125.0(4) . 15_646 ?
C1 U1 C2 29.6(3) 15_646 15_646 ?
C1 U1 C2 133.1(4) . 15_646 ?
C2 U1 C2 162.6(5) . 15_646 ?

_refine_diff_density_max         0.983
_refine_diff_density_min         -1.813
_refine_diff_density_rms         0.153

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_compound3
_audit_block_doi                 10.5517/ccdc.csd.cc1nbcp1
_database_code_depnum_ccdc_archive 'CCDC 1529313'
_audit_update_record             
;
2017-01-24 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H60 Si2 U'
_chemical_formula_sum            'C36 H60 Si2 U'
_chemical_formula_weight         787.05

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'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   10.817(9)
_cell_length_b                   18.009(9)
_cell_length_c                   19.810(12)
_cell_angle_alpha                90
_cell_angle_beta                 100.859(17)
_cell_angle_gamma                90
_cell_volume                     3790(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3550
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      24.52

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    4.366
_shelx_estimated_absorpt_T_min   0.475
_shelx_estimated_absorpt_T_max   0.475
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11879
_diffrn_reflns_av_unetI/netI     0.1241
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.094
_diffrn_reflns_theta_max         27.602
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             4322
_reflns_number_gt                3445
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4322
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.1064
_refine_ls_wR_factor_gt          0.0983
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.952
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7858(6) -0.0358(4) 0.2500(3) 0.0238(15) Uani 1 1 d . . . . .
C2 C 0.7366(6) 0.0329(4) 0.2227(3) 0.0253(15) Uani 1 1 d . . . . .
H2 H 0.6892 0.0666 0.2446 0.030 Uiso 1 1 calc R U . . .
C3 C 0.7697(6) 0.0433(4) 0.1568(3) 0.0210(14) Uani 1 1 d . . . . .
C4 C 0.8429(6) -0.0193(4) 0.1459(3) 0.0233(14) Uani 1 1 d . . . . .
H4 H 0.8793 -0.0273 0.1065 0.028 Uiso 1 1 calc R U . . .
C5 C 0.8535(6) -0.0675(4) 0.2021(3) 0.0279(16) Uani 1 1 d . . . . .
H5 H 0.8980 -0.1132 0.2073 0.034 Uiso 1 1 calc R U . . .
C6 C 0.7538(7) -0.0756(4) 0.3129(4) 0.0320(17) Uani 1 1 d . . . . .
C7 C 0.6807(9) -0.1467(6) 0.2856(5) 0.073(3) Uani 1 1 d . . . . .
H7A H 0.7370 -0.1806 0.2672 0.109 Uiso 1 1 calc R U . . .
H7B H 0.6097 -0.1335 0.2492 0.109 Uiso 1 1 calc R U . . .
H7C H 0.6493 -0.1712 0.3233 0.109 Uiso 1 1 calc R U . . .
C8 C 0.6605(10) -0.0299(6) 0.3457(5) 0.068(3) Uani 1 1 d . . . . .
H8A H 0.6398 -0.0571 0.3849 0.102 Uiso 1 1 calc R U . . .
H8B H 0.5835 -0.0214 0.3116 0.102 Uiso 1 1 calc R U . . .
H8C H 0.6986 0.0179 0.3613 0.102 Uiso 1 1 calc R U . . .
C9 C 0.8636(8) -0.1013(7) 0.3638(5) 0.086(4) Uani 1 1 d . . . . .
H9A H 0.9251 -0.1244 0.3398 0.129 Uiso 1 1 calc R U . . .
H9B H 0.8360 -0.1377 0.3946 0.129 Uiso 1 1 calc R U . . .
H9C H 0.9025 -0.0588 0.3906 0.129 Uiso 1 1 calc R U . . .
C10 C 0.7096(6) 0.0996(4) 0.1033(3) 0.0259(15) Uani 1 1 d . . . . .
C11 C 0.5863(7) 0.0653(5) 0.0664(4) 0.050(2) Uani 1 1 d . . . . .
H11A H 0.6042 0.0202 0.0422 0.075 Uiso 1 1 calc R U . . .
H11B H 0.5416 0.1010 0.0331 0.075 Uiso 1 1 calc R U . . .
H11C H 0.5338 0.0527 0.1000 0.075 Uiso 1 1 calc R U . . .
C12 C 0.6823(7) 0.1732(4) 0.1362(4) 0.041(2) Uani 1 1 d . . . . .
H12A H 0.6304 0.1640 0.1709 0.062 Uiso 1 1 calc R U . . .
H12B H 0.6372 0.2064 0.1008 0.062 Uiso 1 1 calc R U . . .
H12C H 0.7618 0.1964 0.1581 0.062 Uiso 1 1 calc R U . . .
C13 C 0.7940(8) 0.1144(5) 0.0500(4) 0.050(2) Uani 1 1 d . . . . .
H13A H 0.8762 0.1329 0.0735 0.075 Uiso 1 1 calc R U . . .
H13B H 0.7540 0.1516 0.0168 0.075 Uiso 1 1 calc R U . . .
H13C H 0.8055 0.0682 0.0258 0.075 Uiso 1 1 calc R U . . .
C14 C 1.0264(6) 0.1842(4) 0.2218(3) 0.0243(15) Uani 1 1 d . . . . .
C15 C 1.0721(5) 0.1490(4) 0.1746(3) 0.0215(14) Uani 1 1 d . . . . .
C16 C 1.0770(9) 0.2796(6) 0.0780(5) 0.079(3) Uani 1 1 d . . . . .
H16A H 0.9886 0.2720 0.0563 0.118 Uiso 1 1 calc R U . . .
H16B H 1.1222 0.3024 0.0448 0.118 Uiso 1 1 calc R U . . .
H16C H 1.0815 0.3124 0.1179 0.118 Uiso 1 1 calc R U . . .
C17 C 1.1349(8) 0.1275(6) 0.0286(4) 0.061(3) Uani 1 1 d . . . . .
H17A H 1.0476 0.1278 0.0036 0.092 Uiso 1 1 calc R U . . .
H17B H 1.1588 0.0767 0.0435 0.092 Uiso 1 1 calc R U . . .
H17C H 1.1906 0.1455 -0.0015 0.092 Uiso 1 1 calc R U . . .
C18 C 1.3186(7) 0.2039(5) 0.1440(4) 0.047(2) Uani 1 1 d . . . . .
H18A H 1.3590 0.2320 0.1118 0.071 Uiso 1 1 calc R U . . .
H18B H 1.3601 0.1556 0.1531 0.071 Uiso 1 1 calc R U . . .
H18C H 1.3257 0.2316 0.1871 0.071 Uiso 1 1 calc R U . . .
Si1 Si 1.14930(19) 0.18952(14) 0.10596(10) 0.0375(5) Uani 1 1 d . . . . .
U1 U 1.0000 0.05265(2) 0.2500 0.01704(11) Uani 1 2 d S T P . .


_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
C1 C2 1.413(9) . ?
C1 C5 1.423(10) . ?
C1 C6 1.533(10) . ?
C1 U1 2.812(6) . ?
C2 C3 1.431(9) . ?
C2 U1 2.821(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.416(9) . ?
C3 C10 1.520(9) . ?
C3 U1 2.813(6) . ?
C4 C5 1.399(9) . ?
C4 U1 2.738(6) . ?
C4 H4 0.9500 . ?
C5 U1 2.743(7) . ?
C5 H5 0.9500 . ?
C6 C9 1.479(10) . ?
C6 C8 1.537(12) . ?
C6 C7 1.548(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.525(9) . ?
C10 C12 1.531(10) . ?
C10 C13 1.545(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.300(9) . ?
C14 C14 1.349(13) 2_755 ?
C14 U1 2.463(7) . ?
C15 Si1 1.873(7) . ?
C15 U1 2.507(6) . ?
C16 Si1 1.841(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 Si1 1.879(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 Si1 1.862(8) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
U1 C14 2.463(7) 2_755 ?
U1 C15 2.507(6) 2_755 ?
U1 C4 2.738(6) 2_755 ?
U1 C5 2.743(7) 2_755 ?
U1 C1 2.812(6) 2_755 ?
U1 C3 2.813(6) 2_755 ?

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
C2 C1 C5 107.4(6) . . ?
C2 C1 C6 126.5(6) . . ?
C5 C1 C6 125.3(6) . . ?
C2 C1 U1 75.8(4) . . ?
C5 C1 U1 72.5(4) . . ?
C6 C1 U1 125.3(4) . . ?
C1 C2 C3 108.9(6) . . ?
C1 C2 U1 75.1(4) . . ?
C3 C2 U1 75.0(3) . . ?
C1 C2 H2 125.6 . . ?
C3 C2 H2 125.6 . . ?
U1 C2 H2 116.3 . . ?
C4 C3 C2 106.1(6) . . ?
C4 C3 C10 127.1(6) . . ?
C2 C3 C10 125.2(6) . . ?
C4 C3 U1 72.3(3) . . ?
C2 C3 U1 75.6(3) . . ?
C10 C3 U1 128.8(4) . . ?
C5 C4 C3 109.7(6) . . ?
C5 C4 U1 75.4(3) . . ?
C3 C4 U1 78.2(3) . . ?
C5 C4 H4 125.1 . . ?
C3 C4 H4 125.1 . . ?
U1 C4 H4 113.4 . . ?
C4 C5 C1 107.9(6) . . ?
C4 C5 U1 75.0(4) . . ?
C1 C5 U1 77.9(4) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
U1 C5 H5 113.5 . . ?
C9 C6 C1 115.1(6) . . ?
C9 C6 C8 112.8(8) . . ?
C1 C6 C8 111.0(6) . . ?
C9 C6 C7 105.7(8) . . ?
C1 C6 C7 106.4(6) . . ?
C8 C6 C7 105.0(7) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C10 C11 106.6(5) . . ?
C3 C10 C12 111.9(5) . . ?
C11 C10 C12 109.5(6) . . ?
C3 C10 C13 111.2(6) . . ?
C11 C10 C13 108.6(6) . . ?
C12 C10 C13 109.1(6) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C14 150.8(4) . 2_755 ?
C15 C14 U1 76.7(4) . . ?
C14 C14 U1 74.11(15) 2_755 . ?
C14 C15 Si1 127.8(5) . . ?
C14 C15 U1 72.9(4) . . ?
Si1 C15 U1 159.0(3) . . ?
Si1 C16 H16A 109.5 . . ?
Si1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C17 H17A 109.5 . . ?
Si1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 Si1 C18 109.2(4) . . ?
C16 Si1 C15 109.9(4) . . ?
C18 Si1 C15 107.4(3) . . ?
C16 Si1 C17 108.2(5) . . ?
C18 Si1 C17 109.7(4) . . ?
C15 Si1 C17 112.4(4) . . ?
C14 U1 C14 31.8(3) . 2_755 ?
C14 U1 C15 62.1(2) . 2_755 ?
C14 U1 C15 30.3(2) 2_755 2_755 ?
C14 U1 C15 30.3(2) . . ?
C14 U1 C15 62.1(2) 2_755 . ?
C15 U1 C15 92.4(3) 2_755 . ?
C14 U1 C4 122.95(19) . 2_755 ?
C14 U1 C4 111.48(19) 2_755 2_755 ?
C15 U1 C4 95.6(2) 2_755 2_755 ?
C15 U1 C4 123.85(19) . 2_755 ?
C14 U1 C4 111.47(19) . . ?
C14 U1 C4 122.95(19) 2_755 . ?
C15 U1 C4 123.85(19) 2_755 . ?
C15 U1 C4 95.6(2) . . ?
C4 U1 C4 123.5(3) 2_755 . ?
C14 U1 C5 139.82(19) . . ?
C14 U1 C5 138.8(2) 2_755 . ?
C15 U1 C5 121.8(2) 2_755 . ?
C15 U1 C5 124.34(19) . . ?
C4 U1 C5 97.1(2) 2_755 . ?
C4 U1 C5 29.57(19) . . ?
C14 U1 C5 138.8(2) . 2_755 ?
C14 U1 C5 139.83(19) 2_755 2_755 ?
C15 U1 C5 124.34(19) 2_755 2_755 ?
C15 U1 C5 121.8(2) . 2_755 ?
C4 U1 C5 29.57(19) 2_755 2_755 ?
C4 U1 C5 97.1(2) . 2_755 ?
C5 U1 C5 75.9(3) . 2_755 ?
C14 U1 C1 114.4(2) . 2_755 ?
C14 U1 C1 132.5(2) 2_755 2_755 ?
C15 U1 C1 137.82(18) 2_755 2_755 ?
C15 U1 C1 92.5(2) . 2_755 ?
C4 U1 C1 48.51(19) 2_755 2_755 ?
C4 U1 C1 97.26(19) . 2_755 ?
C5 U1 C1 88.6(2) . 2_755 ?
C5 U1 C1 29.65(19) 2_755 2_755 ?
C14 U1 C1 132.5(2) . . ?
C14 U1 C1 114.4(2) 2_755 . ?
C15 U1 C1 92.5(2) 2_755 . ?
C15 U1 C1 137.82(18) . . ?
C4 U1 C1 97.26(19) 2_755 . ?
C4 U1 C1 48.51(19) . . ?
C5 U1 C1 29.65(19) . . ?
C5 U1 C1 88.6(2) 2_755 . ?
C1 U1 C1 111.0(3) 2_755 . ?
C14 U1 C3 91.99(19) . . ?
C14 U1 C3 94.61(19) 2_755 . ?
C15 U1 C3 95.51(19) 2_755 . ?
C15 U1 C3 89.25(18) . . ?
C4 U1 C3 144.43(19) 2_755 . ?
C4 U1 C3 29.53(18) . . ?
C5 U1 C3 48.94(19) . . ?
C5 U1 C3 124.2(2) 2_755 . ?
C1 U1 C3 126.43(19) 2_755 . ?
C1 U1 C3 48.57(18) . . ?
C14 U1 C3 94.61(19) . 2_755 ?
C14 U1 C3 91.99(19) 2_755 2_755 ?
C15 U1 C3 89.25(18) 2_755 2_755 ?
C15 U1 C3 95.51(19) . 2_755 ?
C4 U1 C3 29.53(18) 2_755 2_755 ?
C4 U1 C3 144.43(19) . 2_755 ?
C5 U1 C3 124.2(2) . 2_755 ?
C5 U1 C3 48.94(19) 2_755 2_755 ?
C1 U1 C3 48.58(18) 2_755 2_755 ?
C1 U1 C3 126.43(19) . 2_755 ?
C3 U1 C3 173.1(3) . 2_755 ?

_refine_diff_density_max         1.804
_refine_diff_density_min         -2.331
_refine_diff_density_rms         0.230

