# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_1-(bipy)2
_database_code_depnum_ccdc_archive 'CCDC 1009349'
_audit_update_record             
;
2014-06-19 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C44 H52 N6 U), C4 O'
_chemical_formula_sum            'C92 H104 N12 O U2'
_chemical_formula_weight         1869.93

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.2945(7)
_cell_length_b                   11.0569(7)
_cell_length_c                   19.0658(12)
_cell_angle_alpha                76.2790(10)
_cell_angle_beta                 85.6930(10)
_cell_angle_gamma                86.8400(10)
_cell_volume                     2100.7(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             932
_exptl_absorpt_coefficient_mu    3.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4079
_exptl_absorpt_correction_T_max  0.6734
_exptl_absorpt_process_details   'Twinabs (Bruker)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8413
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         23.26
_reflns_number_total             5904
_reflns_number_gt                5542
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0486P)²+1.0899P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5904
_refine_ls_number_parameters     503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0698
_refine_ls_wR_factor_gt          0.0685
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U U 0.282679(14) 0.384518(13) 0.237200(8) 0.02676(8) Uani 1 1 d . . .
N3 N 0.2126(3) 0.2754(3) 0.36077(19) 0.0308(8) Uani 1 1 d . . .
N4 N 0.0987(3) 0.4908(3) 0.29783(19) 0.0320(8) Uani 1 1 d . . .
N6 N 0.0830(3) 0.2851(3) 0.2180(2) 0.0323(8) Uani 1 1 d . . .
N1 N 0.4217(3) 0.5444(3) 0.22002(19) 0.0309(8) Uani 1 1 d . . .
N5 N 0.1590(4) 0.5010(3) 0.1371(2) 0.0334(8) Uani 1 1 d . . .
N2 N 0.3987(3) 0.2321(3) 0.19053(19) 0.0299(8) Uani 1 1 d . . .
C45 C 0.0439(5) 0.6032(4) 0.2659(3) 0.0384(11) Uani 1 1 d . . .
H45A H 0.0768 0.6417 0.2184 0.046 Uiso 1 1 calc R . .
C21 C 0.4811(4) 0.1696(4) 0.2440(2) 0.0292(9) Uani 1 1 d . . .
C11 C 0.3858(4) 0.5884(4) 0.2839(2) 0.0316(10) Uani 1 1 d . . .
C17 C 0.5374(5) 0.5997(4) 0.1738(3) 0.0376(11) Uani 1 1 d . . .
C10 C 0.5593(5) 0.5296(5) 0.1135(3) 0.0417(11) Uani 1 1 d . . .
H10A H 0.4853 0.5471 0.0826 0.063 Uiso 1 1 calc R . .
H10B H 0.5672 0.4399 0.1348 0.063 Uiso 1 1 calc R . .
H10C H 0.6396 0.5568 0.0843 0.063 Uiso 1 1 calc R . .
C24 C 0.6345(5) 0.0648(4) 0.3614(3) 0.0411(11) Uani 1 1 d . . .
H24A H 0.6845 0.0287 0.4016 0.049 Uiso 1 1 calc R . .
C12 C 0.3193(5) 0.7018(4) 0.2837(3) 0.0394(11) Uani 1 1 d . . .
H12A H 0.3088 0.7602 0.2389 0.047 Uiso 1 1 calc R . .
C210 C 0.2989(6) 0.0689(5) 0.1379(3) 0.0474(13) Uani 1 1 d . . .
H21A H 0.3416 -0.0041 0.1684 0.071 Uiso 1 1 calc R . .
H21B H 0.2836 0.0512 0.0912 0.071 Uiso 1 1 calc R . .
H21C H 0.2154 0.0882 0.1619 0.071 Uiso 1 1 calc R . .
C16 C 0.4009(4) 0.5054(4) 0.3503(2) 0.0336(10) Uani 1 1 d . . .
H16A H 0.4485 0.4289 0.3517 0.040 Uiso 1 1 calc R . .
C27 C 0.3873(4) 0.1816(4) 0.1254(2) 0.0330(10) Uani 1 1 d . . .
C22 C 0.5477(4) 0.2439(4) 0.2797(2) 0.0330(10) Uani 1 1 d . . .
H22A H 0.5413 0.3319 0.2630 0.040 Uiso 1 1 calc R . .
C26 C 0.4988(4) 0.0396(4) 0.2695(2) 0.0351(10) Uani 1 1 d . . .
H26A H 0.4570 -0.0141 0.2468 0.042 Uiso 1 1 calc R . .
C62 C -0.1231(5) 0.2967(5) 0.1627(3) 0.0450(12) Uani 1 1 d . . .
H62A H -0.1833 0.3414 0.1296 0.054 Uiso 1 1 calc R . .
C23 C 0.6218(5) 0.1934(5) 0.3383(3) 0.0392(11) Uani 1 1 d . . .
C55 C 0.2020(5) 0.6090(4) 0.0934(3) 0.0420(12) Uani 1 1 d . . .
H55A H 0.2867 0.6329 0.0999 0.050 Uiso 1 1 calc R . .
C13 C 0.2683(5) 0.7316(5) 0.3467(3) 0.0447(12) Uani 1 1 d . . .
C35 C 0.2693(5) 0.1635(4) 0.3924(2) 0.0382(11) Uani 1 1 d . . .
H35A H 0.3426 0.1339 0.3671 0.046 Uiso 1 1 calc R . .
C51 C 0.0360(4) 0.4670(4) 0.1261(2) 0.0342(10) Uani 1 1 d . . .
C61 C -0.0039(4) 0.3495(4) 0.1687(2) 0.0350(10) Uani 1 1 d . . .
C25 C 0.5744(5) -0.0118(4) 0.3261(3) 0.0394(11) Uani 1 1 d . . .
C64 C -0.0635(5) 0.1168(5) 0.2526(3) 0.0474(13) Uani 1 1 d . . .
H64A H -0.0810 0.0361 0.2815 0.057 Uiso 1 1 calc R . .
C41 C 0.0493(4) 0.4360(4) 0.3659(2) 0.0343(10) Uani 1 1 d . . .
C15 C 0.3479(5) 0.5312(5) 0.4156(3) 0.0395(11) Uani 1 1 d . . .
C63 C -0.1524(5) 0.1807(5) 0.2045(3) 0.0502(14) Uani 1 1 d . . .
H63A H -0.2325 0.1448 0.2004 0.060 Uiso 1 1 calc R . .
C29 C 0.3249(5) 0.2861(5) 0.0696(3) 0.0428(11) Uani 1 1 d . . .
H29A H 0.2366 0.3059 0.0877 0.064 Uiso 1 1 calc R . .
H29B H 0.3207 0.2596 0.0243 0.064 Uiso 1 1 calc R . .
H29C H 0.3773 0.3602 0.0607 0.064 Uiso 1 1 calc R . .
C42 C -0.0511(5) 0.4970(5) 0.4005(3) 0.0488(13) Uani 1 1 d . . .
H42A H -0.0833 0.4588 0.4482 0.059 Uiso 1 1 calc R . .
C14 C 0.2835(5) 0.6441(5) 0.4125(3) 0.0454(12) Uani 1 1 d . . .
H14A H 0.2481 0.6636 0.4561 0.054 Uiso 1 1 calc R . .
C43 C -0.1023(6) 0.6097(6) 0.3665(3) 0.0575(15) Uani 1 1 d . . .
H43A H -0.1699 0.6505 0.3900 0.069 Uiso 1 1 calc R . .
C31 C 0.1080(4) 0.3181(4) 0.3991(2) 0.0356(10) Uani 1 1 d . . .
C65 C 0.0493(5) 0.1723(4) 0.2577(3) 0.0401(11) Uani 1 1 d . . .
H65A H 0.1082 0.1282 0.2917 0.048 Uiso 1 1 calc R . .
C19 C 0.5174(5) 0.7403(5) 0.1414(3) 0.0477(13) Uani 1 1 d . . .
H19A H 0.4372 0.7556 0.1156 0.072 Uiso 1 1 calc R . .
H19B H 0.5917 0.7702 0.1077 0.072 Uiso 1 1 calc R . .
H19C H 0.5107 0.7848 0.1804 0.072 Uiso 1 1 calc R . .
C54 C 0.1338(5) 0.6849(5) 0.0415(3) 0.0482(13) Uani 1 1 d . . .
H54A H 0.1708 0.7582 0.0120 0.058 Uiso 1 1 calc R . .
C34 C 0.2285(5) 0.0908(5) 0.4579(3) 0.0458(12) Uani 1 1 d . . .
H34A H 0.2715 0.0128 0.4767 0.055 Uiso 1 1 calc R . .
C28 C 0.5227(5) 0.1478(5) 0.0944(3) 0.0521(13) Uani 1 1 d . . .
H28A H 0.5628 0.0786 0.1292 0.078 Uiso 1 1 calc R . .
H28B H 0.5776 0.2203 0.0853 0.078 Uiso 1 1 calc R . .
H28C H 0.5142 0.1230 0.0489 0.078 Uiso 1 1 calc R . .
C52 C -0.0394(5) 0.5461(5) 0.0738(3) 0.0452(12) Uani 1 1 d . . .
H52A H -0.1249 0.5237 0.0678 0.054 Uiso 1 1 calc R . .
C33 C 0.1224(5) 0.1334(5) 0.4965(3) 0.0509(13) Uani 1 1 d . . .
H33A H 0.0915 0.0849 0.5422 0.061 Uiso 1 1 calc R . .
C53 C 0.0075(5) 0.6534(5) 0.0319(3) 0.0502(13) Uani 1 1 d . . .
H53A H -0.0441 0.7061 -0.0031 0.060 Uiso 1 1 calc R . .
C44 C -0.0537(5) 0.6646(5) 0.2963(3) 0.0474(13) Uani 1 1 d . . .
H44A H -0.0883 0.7426 0.2706 0.057 Uiso 1 1 calc R . .
C151 C 0.3593(5) 0.4348(5) 0.4853(3) 0.0524(13) Uani 1 1 d . . .
H15A H 0.4457 0.3930 0.4856 0.079 Uiso 1 1 calc R . .
H15B H 0.2922 0.3734 0.4899 0.079 Uiso 1 1 calc R . .
H15C H 0.3473 0.4752 0.5260 0.079 Uiso 1 1 calc R . .
C231 C 0.6965(6) 0.2751(5) 0.3724(3) 0.0612(16) Uani 1 1 d . . .
H23A H 0.6661 0.3620 0.3556 0.092 Uiso 1 1 calc R . .
H23B H 0.7896 0.2669 0.3588 0.092 Uiso 1 1 calc R . .
H23C H 0.6823 0.2495 0.4252 0.092 Uiso 1 1 calc R . .
C18 C 0.6585(5) 0.5812(5) 0.2170(3) 0.0464(12) Uani 1 1 d . . .
H18A H 0.6422 0.6187 0.2587 0.070 Uiso 1 1 calc R . .
H18B H 0.7320 0.6210 0.1861 0.070 Uiso 1 1 calc R . .
H18C H 0.6791 0.4919 0.2339 0.070 Uiso 1 1 calc R . .
C32 C 0.0641(5) 0.2458(5) 0.4676(3) 0.0448(12) Uani 1 1 d . . .
H32A H -0.0074 0.2763 0.4938 0.054 Uiso 1 1 calc R . .
C131 C 0.1931(6) 0.8544(5) 0.3444(4) 0.0639(17) Uani 1 1 d . . .
H13A H 0.1182 0.8409 0.3798 0.096 Uiso 1 1 calc R . .
H13B H 0.1625 0.8875 0.2959 0.096 Uiso 1 1 calc R . .
H13C H 0.2502 0.9140 0.3560 0.096 Uiso 1 1 calc R . .
C251 C 0.5950(7) -0.1525(5) 0.3510(4) 0.0662(17) Uani 1 1 d . . .
H25A H 0.6809 -0.1720 0.3707 0.099 Uiso 1 1 calc R . .
H25B H 0.5901 -0.1904 0.3098 0.099 Uiso 1 1 calc R . .
H25C H 0.5272 -0.1856 0.3884 0.099 Uiso 1 1 calc R . .
O1S O 0.0000 0.0000 0.0000 0.089(2) Uani 1 2 d S . .
C2S C -0.1284(13) -0.0749(9) 0.1100(7) 0.135(4) Uani 1 1 d . . .
C1S C -0.1136(16) -0.0403(12) 0.0412(9) 0.075(4) Uani 0.50 1 d P . .
C1SA C -0.0176(15) -0.0229(12) 0.0720(9) 0.070(4) Uani 0.50 1 d 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
U N1 2.283(3) . ?
U N2 2.322(3) . ?
U N5 2.437(4) . ?
U N3 2.453(3) . ?
U N6 2.474(3) . ?
U N4 2.524(4) . ?
U C11 2.892(4) . ?
U C21 3.032(4) . ?
N3 C35 1.361(6) . ?
N3 C31 1.381(6) . ?
N4 C45 1.360(6) . ?
N4 C41 1.368(6) . ?
N6 C65 1.346(6) . ?
N6 C61 1.389(6) . ?
N1 C11 1.432(6) . ?
N1 C17 1.496(6) . ?
N5 C55 1.359(6) . ?
N5 C51 1.386(6) . ?
N2 C21 1.402(6) . ?
N2 C27 1.492(6) . ?
C45 C44 1.352(7) . ?
C45 H45A 0.9500 . ?
C21 C26 1.411(6) . ?
C21 C22 1.417(6) . ?
C11 C16 1.390(6) . ?
C11 C12 1.395(6) . ?
C17 C18 1.523(7) . ?
C17 C10 1.529(7) . ?
C17 C19 1.540(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C24 C23 1.386(7) . ?
C24 C25 1.394(7) . ?
C24 H24A 0.9500 . ?
C12 C13 1.377(7) . ?
C12 H12A 0.9500 . ?
C210 C27 1.546(7) . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
C16 C15 1.406(7) . ?
C16 H16A 0.9500 . ?
C27 C29 1.523(6) . ?
C27 C28 1.535(7) . ?
C22 C23 1.387(6) . ?
C22 H22A 0.9500 . ?
C26 C25 1.372(7) . ?
C26 H26A 0.9500 . ?
C62 C63 1.376(8) . ?
C62 C61 1.411(7) . ?
C62 H62A 0.9500 . ?
C23 C231 1.504(7) . ?
C55 C54 1.350(7) . ?
C55 H55A 0.9500 . ?
C13 C14 1.405(8) . ?
C13 C131 1.518(7) . ?
C35 C34 1.365(7) . ?
C35 H35A 0.9500 . ?
C51 C52 1.410(7) . ?
C51 C61 1.423(7) . ?
C25 C251 1.523(7) . ?
C64 C65 1.363(7) . ?
C64 C63 1.388(8) . ?
C64 H64A 0.9500 . ?
C41 C42 1.411(7) . ?
C41 C31 1.430(6) . ?
C15 C14 1.371(7) . ?
C15 C151 1.501(7) . ?
C63 H63A 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C42 C43 1.359(8) . ?
C42 H42A 0.9500 . ?
C14 H14A 0.9500 . ?
C43 C44 1.400(8) . ?
C43 H43A 0.9500 . ?
C31 C32 1.415(7) . ?
C65 H65A 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C54 C53 1.401(8) . ?
C54 H54A 0.9500 . ?
C34 C33 1.395(7) . ?
C34 H34A 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C52 C53 1.353(8) . ?
C52 H52A 0.9500 . ?
C33 C32 1.361(7) . ?
C33 H33A 0.9500 . ?
C53 H53A 0.9500 . ?
C44 H44A 0.9500 . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C231 H23A 0.9800 . ?
C231 H23B 0.9800 . ?
C231 H23C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C32 H32A 0.9500 . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C251 H25A 0.9800 . ?
C251 H25B 0.9800 . ?
C251 H25C 0.9800 . ?
O1S C1SA 1.336(16) . ?
O1S C1SA 1.336(16) 2 ?
O1S C1S 1.391(17) . ?
O1S C1S 1.391(17) 2 ?
C2S C1S 1.277(19) . ?
C2S C1SA 1.381(18) . ?
C1S C1SA 1.23(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
N1 U N2 104.88(12) . . ?
N1 U N5 90.16(12) . . ?
N2 U N5 104.19(12) . . ?
N1 U N3 119.39(12) . . ?
N2 U N3 103.86(12) . . ?
N5 U N3 131.41(12) . . ?
N1 U N6 154.73(13) . . ?
N2 U N6 86.76(12) . . ?
N5 U N6 65.02(12) . . ?
N3 U N6 77.91(12) . . ?
N1 U N4 95.37(12) . . ?
N2 U N4 159.73(12) . . ?
N5 U N4 76.04(12) . . ?
N3 U N4 64.37(11) . . ?
N6 U N4 74.88(12) . . ?
N1 U C11 29.23(13) . . ?
N2 U C11 127.60(12) . . ?
N5 U C11 99.94(12) . . ?
N3 U C11 93.26(12) . . ?
N6 U C11 145.59(12) . . ?
N4 U C11 71.37(12) . . ?
N1 U C21 99.19(12) . . ?
N2 U C21 26.32(12) . . ?
N5 U C21 130.36(12) . . ?
N3 U C21 85.02(11) . . ?
N6 U C21 100.69(12) . . ?
N4 U C21 149.38(11) . . ?
C11 U C21 111.71(12) . . ?
C35 N3 C31 116.8(4) . . ?
C35 N3 U 120.8(3) . . ?
C31 N3 U 122.2(3) . . ?
C45 N4 C41 116.6(4) . . ?
C45 N4 U 123.0(3) . . ?
C41 N4 U 120.4(3) . . ?
C65 N6 C61 117.5(4) . . ?
C65 N6 U 122.1(3) . . ?
C61 N6 U 120.2(3) . . ?
C11 N1 C17 117.5(3) . . ?
C11 N1 U 99.7(2) . . ?
C17 N1 U 142.2(3) . . ?
C55 N5 C51 116.5(4) . . ?
C55 N5 U 121.6(3) . . ?
C51 N5 U 121.7(3) . . ?
C21 N2 C27 119.2(3) . . ?
C21 N2 U 106.4(3) . . ?
C27 N2 U 133.6(3) . . ?
C44 C45 N4 125.3(5) . . ?
C44 C45 H45A 117.3 . . ?
N4 C45 H45A 117.3 . . ?
N2 C21 C26 126.9(4) . . ?
N2 C21 C22 117.1(4) . . ?
C26 C21 C22 115.9(4) . . ?
N2 C21 U 47.3(2) . . ?
C26 C21 U 143.2(3) . . ?
C22 C21 U 80.5(2) . . ?
C16 C11 C12 117.8(4) . . ?
C16 C11 N1 117.6(4) . . ?
C12 C11 N1 123.9(4) . . ?
C16 C11 U 86.9(3) . . ?
C12 C11 U 124.8(3) . . ?
N1 C11 U 51.12(19) . . ?
N1 C17 C18 111.0(4) . . ?
N1 C17 C10 106.3(4) . . ?
C18 C17 C10 108.8(4) . . ?
N1 C17 C19 112.7(4) . . ?
C18 C17 C19 107.6(4) . . ?
C10 C17 C19 110.3(4) . . ?
C17 C10 H10A 109.5 . . ?
C17 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C17 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C23 C24 C25 120.5(4) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
C13 C12 C11 121.9(5) . . ?
C13 C12 H12A 119.1 . . ?
C11 C12 H12A 119.1 . . ?
C27 C210 H21A 109.5 . . ?
C27 C210 H21B 109.5 . . ?
H21A C210 H21B 109.5 . . ?
C27 C210 H21C 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C11 C16 C15 122.0(4) . . ?
C11 C16 H16A 119.0 . . ?
C15 C16 H16A 119.0 . . ?
N2 C27 C29 106.2(3) . . ?
N2 C27 C28 110.5(4) . . ?
C29 C27 C28 108.6(4) . . ?
N2 C27 C210 114.6(4) . . ?
C29 C27 C210 106.8(4) . . ?
C28 C27 C210 109.8(4) . . ?
C23 C22 C21 122.7(4) . . ?
C23 C22 H22A 118.6 . . ?
C21 C22 H22A 118.6 . . ?
C25 C26 C21 122.0(4) . . ?
C25 C26 H26A 119.0 . . ?
C21 C26 H26A 119.0 . . ?
C63 C62 C61 120.3(5) . . ?
C63 C62 H62A 119.9 . . ?
C61 C62 H62A 119.9 . . ?
C24 C23 C22 118.7(4) . . ?
C24 C23 C231 120.0(4) . . ?
C22 C23 C231 121.1(4) . . ?
C54 C55 N5 125.1(5) . . ?
C54 C55 H55A 117.4 . . ?
N5 C55 H55A 117.4 . . ?
C12 C13 C14 118.5(5) . . ?
C12 C13 C131 120.5(5) . . ?
C14 C13 C131 120.9(5) . . ?
N3 C35 C34 124.8(4) . . ?
N3 C35 H35A 117.6 . . ?
C34 C35 H35A 117.6 . . ?
N5 C51 C52 119.8(4) . . ?
N5 C51 C61 115.8(4) . . ?
C52 C51 C61 124.4(4) . . ?
N6 C61 C62 119.8(4) . . ?
N6 C61 C51 116.2(4) . . ?
C62 C61 C51 124.0(4) . . ?
C26 C25 C24 120.1(4) . . ?
C26 C25 C251 120.8(5) . . ?
C24 C25 C251 119.1(5) . . ?
C65 C64 C63 118.7(5) . . ?
C65 C64 H64A 120.6 . . ?
C63 C64 H64A 120.6 . . ?
N4 C41 C42 120.4(4) . . ?
N4 C41 C31 116.2(4) . . ?
C42 C41 C31 123.4(4) . . ?
C14 C15 C16 117.8(4) . . ?
C14 C15 C151 122.2(5) . . ?
C16 C15 C151 119.9(5) . . ?
C62 C63 C64 119.1(5) . . ?
C62 C63 H63A 120.5 . . ?
C64 C63 H63A 120.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C43 C42 C41 120.8(5) . . ?
C43 C42 H42A 119.6 . . ?
C41 C42 H42A 119.6 . . ?
C15 C14 C13 121.9(5) . . ?
C15 C14 H14A 119.0 . . ?
C13 C14 H14A 119.0 . . ?
C42 C43 C44 118.8(5) . . ?
C42 C43 H43A 120.6 . . ?
C44 C43 H43A 120.6 . . ?
N3 C31 C32 120.0(4) . . ?
N3 C31 C41 116.6(4) . . ?
C32 C31 C41 123.5(4) . . ?
N6 C65 C64 124.5(5) . . ?
N6 C65 H65A 117.7 . . ?
C64 C65 H65A 117.7 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C55 C54 C53 118.6(5) . . ?
C55 C54 H54A 120.7 . . ?
C53 C54 H54A 120.7 . . ?
C35 C34 C33 118.5(5) . . ?
C35 C34 H34A 120.7 . . ?
C33 C34 H34A 120.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C53 C52 C51 121.4(5) . . ?
C53 C52 H52A 119.3 . . ?
C51 C52 H52A 119.3 . . ?
C32 C33 C34 118.7(4) . . ?
C32 C33 H33A 120.6 . . ?
C34 C33 H33A 120.6 . . ?
C52 C53 C54 118.5(5) . . ?
C52 C53 H53A 120.8 . . ?
C54 C53 H53A 120.8 . . ?
C45 C44 C43 118.1(5) . . ?
C45 C44 H44A 121.0 . . ?
C43 C44 H44A 121.0 . . ?
C15 C151 H15A 109.5 . . ?
C15 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C15 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C23 C231 H23A 109.5 . . ?
C23 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
C23 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C33 C32 C31 121.2(5) . . ?
C33 C32 H32A 119.4 . . ?
C31 C32 H32A 119.4 . . ?
C13 C131 H13A 109.5 . . ?
C13 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C13 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C25 C251 H25A 109.5 . . ?
C25 C251 H25B 109.5 . . ?
H25A C251 H25B 109.5 . . ?
C25 C251 H25C 109.5 . . ?
H25A C251 H25C 109.5 . . ?
H25B C251 H25C 109.5 . . ?
C1SA O1S C1SA 180.0(12) . 2 ?
C1SA O1S C1S 53.7(9) . . ?
C1SA O1S C1S 126.3(9) 2 . ?
C1SA O1S C1S 126.3(9) . 2 ?
C1SA O1S C1S 53.7(9) 2 2 ?
C1S O1S C1S 180(2) . 2 ?
C1S C2S C1SA 55.1(10) . . ?
C1SA C1S C2S 66.7(13) . . ?
C1SA C1S O1S 60.8(11) . . ?
C2S C1S O1S 127.2(15) . . ?
C1S C1SA O1S 65.4(12) . . ?
C1S C1SA C2S 58.1(12) . . ?
O1S C1SA C2S 123.2(14) . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        23.26
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         1.035
_refine_diff_density_min         -1.486
_refine_diff_density_rms         0.090
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_2-bipy
_database_code_depnum_ccdc_archive 'CCDC 1009350'
_audit_update_record             
;
2014-06-19 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C64 H80 N5 U), 2(C5 H12), C5 H10'
_chemical_formula_sum            'C143 H194 N10 U2'
_chemical_formula_weight         2529.14

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'
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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7236(15)
_cell_length_b                   13.1198(16)
_cell_length_c                   21.535(3)
_cell_angle_alpha                96.427(2)
_cell_angle_beta                 103.920(2)
_cell_angle_gamma                112.905(2)
_cell_volume                     3128.1(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    187(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1306
_exptl_absorpt_coefficient_mu    2.639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8368
_exptl_absorpt_correction_T_max  0.9491
_exptl_absorpt_process_details   'Twinabs (Bruker)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      187(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12729
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         23.30
_reflns_number_total             8818
_reflns_number_gt                8048
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0962P)²+12.2591P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8818
_refine_ls_number_parameters     692
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0625
_refine_ls_wR_factor_ref         0.1569
_refine_ls_wR_factor_gt          0.1523
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U U 0.41467(3) 0.26257(3) 0.235540(15) 0.02034(14) Uani 1 1 d . . .
N1 N 0.2386(6) 0.1411(6) 0.2440(3) 0.0241(16) Uani 1 1 d . . .
C1S C -0.0398(14) 0.6645(18) 0.0462(8) 0.103(4) Uani 1 1 d D . .
H1SA H -0.0213 0.7455 0.0533 0.154 Uiso 1 1 calc R . .
H1SB H 0.0157 0.6524 0.0816 0.154 Uiso 1 1 calc R . .
H1SC H -0.1224 0.6209 0.0460 0.154 Uiso 1 1 calc R . .
C2S C -0.0279(15) 0.6287(17) -0.0136(8) 0.103(4) Uani 1 1 d D . .
H2SA H 0.0537 0.6759 -0.0149 0.123 Uiso 1 1 calc R . .
H2SB H -0.0868 0.6368 -0.0498 0.123 Uiso 1 1 calc R . .
N2 N 0.5188(6) 0.1689(6) 0.2018(4) 0.0252(16) Uani 1 1 d . . .
C3S C -0.049(3) 0.507(4) -0.0219(18) 0.103(4) Uani 0.50 1 d P . .
N3 N 0.5475(7) 0.3935(6) 0.3279(4) 0.0269(17) Uani 1 1 d . . .
N4 N 0.3902(7) 0.3305(6) 0.1327(4) 0.0285(17) Uani 1 1 d . . .
N5 N 0.3208(7) 0.3979(6) 0.2315(3) 0.0260(16) Uani 1 1 d . . .
C5S C 1.035(2) 0.685(2) 0.3012(15) 0.165(12) Uani 1 1 d . . .
H5SA H 1.0383 0.6135 0.3071 0.247 Uiso 1 1 calc R . .
H5SB H 1.1147 0.7420 0.3046 0.247 Uiso 1 1 calc R . .
H5SC H 0.9790 0.6729 0.2578 0.247 Uiso 1 1 calc R . .
C6S C 0.992(2) 0.726(2) 0.3525(13) 0.136(9) Uani 1 1 d . . .
H6SA H 1.0535 0.7449 0.3956 0.163 Uiso 1 1 calc R . .
H6SB H 0.9180 0.6628 0.3531 0.163 Uiso 1 1 calc R . .
C7S C 0.9665(13) 0.8308(14) 0.3453(8) 0.079(4) Uani 1 1 d . . .
H7SA H 1.0398 0.8924 0.3423 0.095 Uiso 1 1 calc R . .
H7SB H 0.9027 0.8104 0.3031 0.095 Uiso 1 1 calc R . .
C8S C 0.9300(16) 0.8760(19) 0.3973(9) 0.101(6) Uani 1 1 d . . .
H8SA H 0.8586 0.8142 0.4019 0.121 Uiso 1 1 calc R . .
H8SB H 0.9954 0.9010 0.4394 0.121 Uiso 1 1 calc R . .
C9S C 0.9016(17) 0.9713(18) 0.3857(10) 0.108(6) Uani 1 1 d . . .
H9SA H 0.8791 0.9977 0.4226 0.162 Uiso 1 1 calc R . .
H9SB H 0.8347 0.9466 0.3450 0.162 Uiso 1 1 calc R . .
H9SC H 0.9721 1.0334 0.3816 0.162 Uiso 1 1 calc R . .
C11 C 0.2520(7) 0.1085(7) 0.3060(4) 0.0234(19) Uani 1 1 d . . .
C12 C 0.2364(8) 0.1663(8) 0.3600(4) 0.027(2) Uani 1 1 d . . .
H12A H 0.2114 0.2250 0.3547 0.033 Uiso 1 1 calc R . .
C13 C 0.2572(8) 0.1385(8) 0.4207(5) 0.034(2) Uani 1 1 d . . .
C14 C 0.2978(9) 0.0543(8) 0.4282(5) 0.035(2) Uani 1 1 d . . .
H14A H 0.3130 0.0356 0.4697 0.042 Uiso 1 1 calc R . .
C15 C 0.3163(9) -0.0018(8) 0.3774(5) 0.034(2) Uani 1 1 d . . .
C16 C 0.2922(8) 0.0243(8) 0.3164(5) 0.030(2) Uani 1 1 d . . .
H16A H 0.3032 -0.0158 0.2808 0.036 Uiso 1 1 calc R . .
C17 C 0.1119(8) 0.0905(8) 0.1999(4) 0.0254(19) Uani 1 1 d . . .
C18 C 0.0300(8) 0.1258(9) 0.2307(5) 0.032(2) Uani 1 1 d . . .
H18A H 0.0635 0.2097 0.2426 0.039 Uiso 1 1 calc R . .
H18B H 0.0273 0.0977 0.2713 0.039 Uiso 1 1 calc R . .
C19 C 0.0567(8) -0.0408(8) 0.1829(5) 0.034(2) Uani 1 1 d . . .
H19A H 0.0544 -0.0689 0.2235 0.040 Uiso 1 1 calc R . .
H19B H 0.1073 -0.0665 0.1630 0.040 Uiso 1 1 calc R . .
C21 C 0.6479(9) 0.2305(8) 0.2197(5) 0.035(2) Uani 1 1 d . . .
C22 C 0.6993(9) 0.2986(8) 0.1800(6) 0.044(3) Uani 1 1 d . . .
H22A H 0.6472 0.3050 0.1424 0.053 Uiso 1 1 calc R . .
C23 C 0.8213(11) 0.3572(10) 0.1920(8) 0.062(4) Uani 1 1 d . . .
C24 C 0.8951(11) 0.3457(11) 0.2479(8) 0.065(4) Uani 1 1 d . . .
H24A H 0.9796 0.3838 0.2573 0.078 Uiso 1 1 calc R . .
C25 C 0.8484(10) 0.2794(11) 0.2912(6) 0.051(2) Uani 1 1 d . . .
C26 C 0.7221(9) 0.2220(10) 0.2718(6) 0.051(2) Uani 1 1 d . . .
H26A H 0.6873 0.1733 0.2980 0.061 Uiso 1 1 calc R . .
C27 C 0.4703(8) 0.0483(8) 0.1639(4) 0.0256(19) Uani 1 1 d . . .
C28 C 0.4855(8) -0.0312(7) 0.2084(4) 0.0261(19) Uani 1 1 d . . .
H28A H 0.4495 -0.0244 0.2437 0.031 Uiso 1 1 calc R . .
H28B H 0.5720 -0.0087 0.2293 0.031 Uiso 1 1 calc R . .
C29 C 0.4852(9) -0.1669(8) 0.1167(5) 0.036(2) Uani 1 1 d . . .
H29A H 0.4467 -0.2464 0.0907 0.044 Uiso 1 1 calc R . .
H29B H 0.5710 -0.1465 0.1383 0.044 Uiso 1 1 calc R . .
C31 C 0.5838(8) 0.5001(8) 0.3088(4) 0.029(2) Uani 1 1 d . . .
C32 C 0.6285(8) 0.5123(7) 0.2561(4) 0.027(2) Uani 1 1 d . . .
H32A H 0.6483 0.4550 0.2385 0.033 Uiso 1 1 calc R . .
C33 C 0.6455(8) 0.6067(8) 0.2280(5) 0.032(2) Uani 1 1 d . . .
C34 C 0.6237(8) 0.6934(8) 0.2561(4) 0.031(2) Uani 1 1 d . . .
H34A H 0.6365 0.7585 0.2381 0.038 Uiso 1 1 calc R . .
C35 C 0.5820(8) 0.6856(8) 0.3122(4) 0.030(2) Uani 1 1 d . . .
C36 C 0.5623(8) 0.5911(8) 0.3373(4) 0.030(2) Uani 1 1 d . . .
H36A H 0.5338 0.5858 0.3743 0.036 Uiso 1 1 calc R . .
C37 C 0.6096(8) 0.3880(8) 0.3943(4) 0.027(2) Uani 1 1 d . . .
C38 C 0.5658(9) 0.2630(8) 0.3972(4) 0.031(2) Uani 1 1 d . . .
H38A H 0.5796 0.2212 0.3611 0.037 Uiso 1 1 calc R . .
H38B H 0.4784 0.2295 0.3907 0.037 Uiso 1 1 calc R . .
C39 C 0.5849(9) 0.4490(9) 0.4508(5) 0.037(2) Uani 1 1 d . . .
H39A H 0.6132 0.5307 0.4506 0.044 Uiso 1 1 calc R . .
H39B H 0.4974 0.4165 0.4439 0.044 Uiso 1 1 calc R . .
C41 C 0.3515(8) 0.4159(8) 0.1271(4) 0.030(2) Uani 1 1 d . . .
C42 C 0.3475(9) 0.4595(9) 0.0700(5) 0.040(2) Uani 1 1 d . . .
H42A H 0.3253 0.5205 0.0673 0.047 Uiso 1 1 calc R . .
C43 C 0.3744(9) 0.4170(10) 0.0193(5) 0.045(3) Uani 1 1 d . . .
H43A H 0.3711 0.4475 -0.0187 0.054 Uiso 1 1 calc R . .
C44 C 0.4074(10) 0.3266(10) 0.0234(5) 0.046(3) Uani 1 1 d . . .
H44A H 0.4238 0.2931 -0.0124 0.056 Uiso 1 1 calc R . .
C45 C 0.4153(9) 0.2882(8) 0.0799(5) 0.036(2) Uani 1 1 d . . .
H45A H 0.4398 0.2286 0.0828 0.044 Uiso 1 1 calc R . .
C51 C 0.3178(7) 0.4535(7) 0.1804(4) 0.027(2) Uani 1 1 d . . .
C52 C 0.2799(9) 0.5420(8) 0.1840(5) 0.035(2) Uani 1 1 d . . .
H52A H 0.2808 0.5830 0.1503 0.042 Uiso 1 1 calc R . .
C53 C 0.2423(9) 0.5690(8) 0.2347(5) 0.037(2) Uani 1 1 d . . .
H53A H 0.2141 0.6262 0.2355 0.044 Uiso 1 1 calc R . .
C54 C 0.2457(8) 0.5115(8) 0.2860(5) 0.033(2) Uani 1 1 d . . .
H54A H 0.2212 0.5293 0.3225 0.040 Uiso 1 1 calc R . .
C55 C 0.2857(8) 0.4287(9) 0.2811(5) 0.034(2) Uani 1 1 d . . .
H55A H 0.2887 0.3902 0.3159 0.041 Uiso 1 1 calc R . .
C110 C 0.1120(8) 0.1326(9) 0.1357(4) 0.033(2) Uani 1 1 d . . .
H11A H 0.1622 0.1086 0.1146 0.040 Uiso 1 1 calc R . .
H11B H 0.1471 0.2167 0.1461 0.040 Uiso 1 1 calc R . .
C111 C -0.0988(9) 0.0767(10) 0.1821(5) 0.044(3) Uani 1 1 d . . .
H11C H -0.1497 0.1013 0.2031 0.053 Uiso 1 1 calc R . .
C112 C -0.0723(9) -0.0906(9) 0.1340(5) 0.045(3) Uani 1 1 d . . .
H11D H -0.1068 -0.1755 0.1236 0.054 Uiso 1 1 calc R . .
C113 C -0.0183(9) 0.0833(10) 0.0875(5) 0.040(2) Uani 1 1 d . . .
H11E H -0.0170 0.1113 0.0462 0.048 Uiso 1 1 calc R . .
C114 C -0.1521(9) -0.0523(11) 0.1650(6) 0.054(3) Uani 1 1 d . . .
H11F H -0.2342 -0.0837 0.1337 0.065 Uiso 1 1 calc R . .
H11G H -0.1571 -0.0812 0.2053 0.065 Uiso 1 1 calc R . .
C115 C -0.0699(9) -0.0493(11) 0.0711(5) 0.052(3) Uani 1 1 d . . .
H11H H -0.1521 -0.0829 0.0396 0.062 Uiso 1 1 calc R . .
H11I H -0.0191 -0.0734 0.0505 0.062 Uiso 1 1 calc R . .
C116 C -0.0958(9) 0.1205(11) 0.1200(5) 0.050(3) Uani 1 1 d . . .
H11J H -0.0623 0.2046 0.1310 0.060 Uiso 1 1 calc R . .
H11K H -0.1783 0.0902 0.0893 0.060 Uiso 1 1 calc R . .
C131 C 0.2373(11) 0.2003(10) 0.4773(5) 0.049(3) Uani 1 1 d . . .
H13A H 0.1569 0.1976 0.4633 0.074 Uiso 1 1 calc R . .
H13B H 0.2976 0.2797 0.4910 0.074 Uiso 1 1 calc R . .
H13C H 0.2447 0.1636 0.5143 0.074 Uiso 1 1 calc R . .
C151 C 0.3665(13) -0.0878(11) 0.3887(6) 0.061(3) Uani 1 1 d . . .
H15A H 0.3442 -0.1213 0.4247 0.091 Uiso 1 1 calc R . .
H15B H 0.4542 -0.0501 0.4001 0.091 Uiso 1 1 calc R . .
H15C H 0.3337 -0.1479 0.3485 0.091 Uiso 1 1 calc R . .
C210 C 0.5309(9) 0.0359(8) 0.1108(5) 0.031(2) Uani 1 1 d . . .
H21A H 0.5232 0.0865 0.0810 0.038 Uiso 1 1 calc R . .
H21B H 0.6175 0.0597 0.1323 0.038 Uiso 1 1 calc R . .
C211 C 0.4245(9) -0.1561(8) 0.1687(5) 0.034(2) Uani 1 1 d . . .
H21C H 0.4334 -0.2066 0.1990 0.041 Uiso 1 1 calc R . .
C212 C 0.3360(7) 0.0097(8) 0.1292(4) 0.027(2) Uani 1 1 d . . .
H21D H 0.3260 0.0602 0.0997 0.033 Uiso 1 1 calc R . .
H21E H 0.2954 0.0157 0.1624 0.033 Uiso 1 1 calc R . .
C213 C 0.2776(9) -0.1144(8) 0.0888(5) 0.035(2) Uani 1 1 d . . .
H21F H 0.1904 -0.1377 0.0665 0.043 Uiso 1 1 calc R . .
C214 C 0.4737(9) -0.0867(8) 0.0709(4) 0.031(2) Uani 1 1 d . . .
H21G H 0.5136 -0.0927 0.0368 0.038 Uiso 1 1 calc R . .
C215 C 0.2909(9) -0.1919(8) 0.1349(5) 0.036(2) Uani 1 1 d . . .
H21H H 0.2526 -0.2718 0.1096 0.043 Uiso 1 1 calc R . .
H21I H 0.2507 -0.1863 0.1683 0.043 Uiso 1 1 calc R . .
C216 C 0.3389(9) -0.1226(8) 0.0374(5) 0.038(2) Uani 1 1 d . . .
H21J H 0.3292 -0.0726 0.0075 0.046 Uiso 1 1 calc R . .
H21K H 0.3010 -0.2017 0.0110 0.046 Uiso 1 1 calc R . .
C231 C 0.8748(14) 0.4261(12) 0.1474(9) 0.089(5) Uani 1 1 d . . .
H23A H 0.8110 0.4153 0.1077 0.133 Uiso 1 1 calc R . .
H23B H 0.9321 0.4014 0.1352 0.133 Uiso 1 1 calc R . .
H23C H 0.9164 0.5067 0.1700 0.133 Uiso 1 1 calc R . .
C251 C 0.9301(12) 0.2657(16) 0.3489(8) 0.089(6) Uani 1 1 d . . .
H25A H 0.8946 0.1874 0.3540 0.133 Uiso 1 1 calc R . .
H25B H 0.9415 0.3182 0.3888 0.133 Uiso 1 1 calc R . .
H25C H 1.0079 0.2827 0.3419 0.133 Uiso 1 1 calc R . .
C310 C 0.7474(8) 0.4400(10) 0.4070(5) 0.038(2) Uani 1 1 d . . .
H31A H 0.7655 0.4011 0.3717 0.046 Uiso 1 1 calc R . .
H31B H 0.7775 0.5216 0.4062 0.046 Uiso 1 1 calc R . .
C311 C 0.6312(10) 0.2487(10) 0.4634(5) 0.045(3) Uani 1 1 d . . .
H31C H 0.6009 0.1660 0.4635 0.054 Uiso 1 1 calc R . .
C312 C 0.6490(10) 0.4360(9) 0.5178(5) 0.039(2) Uani 1 1 d . . .
H31D H 0.6320 0.4764 0.5536 0.047 Uiso 1 1 calc R . .
C313 C 0.8115(9) 0.4270(11) 0.4743(6) 0.051(3) Uani 1 1 d . . .
H31E H 0.9000 0.4606 0.4816 0.061 Uiso 1 1 calc R . .
C314 C 0.6049(9) 0.3105(10) 0.5188(5) 0.043(3) Uani 1 1 d . . .
H31F H 0.5176 0.2763 0.5125 0.051 Uiso 1 1 calc R . .
H31G H 0.6462 0.3022 0.5619 0.051 Uiso 1 1 calc R . .
C315 C 0.7653(10) 0.2989(11) 0.4740(5) 0.048(3) Uani 1 1 d . . .
H31H H 0.7821 0.2593 0.4384 0.058 Uiso 1 1 calc R . .
H31I H 0.8070 0.2890 0.5164 0.058 Uiso 1 1 calc R . .
C316 C 0.7860(10) 0.4882(10) 0.5286(5) 0.051(3) Uani 1 1 d . . .
H31J H 0.8158 0.5700 0.5286 0.061 Uiso 1 1 calc R . .
H31K H 0.8281 0.4809 0.5718 0.061 Uiso 1 1 calc R . .
C331 C 0.6859(10) 0.6118(10) 0.1679(5) 0.046(3) Uani 1 1 d . . .
H33A H 0.6461 0.6473 0.1389 0.069 Uiso 1 1 calc R . .
H33B H 0.6650 0.5346 0.1446 0.069 Uiso 1 1 calc R . .
H33C H 0.7731 0.6568 0.1811 0.069 Uiso 1 1 calc R . .
C351 C 0.5575(10) 0.7817(9) 0.3414(5) 0.042(3) Uani 1 1 d . . .
H35A H 0.4774 0.7503 0.3467 0.063 Uiso 1 1 calc R . .
H35B H 0.5613 0.8339 0.3119 0.063 Uiso 1 1 calc R . .
H35C H 0.6178 0.8228 0.3843 0.063 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U N1 2.253(7) . ?
U N3 2.263(8) . ?
U N2 2.307(7) . ?
U N4 2.474(7) . ?
U N5 2.494(7) . ?
U C31 2.979(9) . ?
N1 C11 1.438(11) . ?
N1 C17 1.494(11) . ?
C1S C2S 1.384(16) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S C3S 1.50(5) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
N2 C21 1.446(12) . ?
N2 C27 1.503(11) . ?
C3S C3S 1.45(7) 2_565 ?
N3 C31 1.434(12) . ?
N3 C37 1.483(11) . ?
N4 C45 1.370(12) . ?
N4 C41 1.394(12) . ?
N5 C55 1.335(12) . ?
N5 C51 1.387(11) . ?
C5S C6S 1.48(3) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?
C6S C7S 1.55(3) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.46(2) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C8S C9S 1.46(3) . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
C11 C16 1.406(13) . ?
C11 C12 1.412(12) . ?
C12 C13 1.389(13) . ?
C12 H12A 0.9500 . ?
C13 C14 1.398(14) . ?
C13 C131 1.515(14) . ?
C14 C15 1.369(14) . ?
C14 H14A 0.9500 . ?
C15 C16 1.387(14) . ?
C15 C151 1.513(14) . ?
C16 H16A 0.9500 . ?
C17 C18 1.542(12) . ?
C17 C110 1.544(12) . ?
C17 C19 1.545(13) . ?
C18 C111 1.549(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C112 1.552(14) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C21 C26 1.327(16) . ?
C21 C22 1.395(15) . ?
C22 C23 1.378(16) . ?
C22 H22A 0.9500 . ?
C23 C24 1.40(2) . ?
C23 C231 1.50(2) . ?
C24 C25 1.423(19) . ?
C24 H24A 0.9500 . ?
C25 C26 1.411(16) . ?
C25 C251 1.494(19) . ?
C26 H26A 0.9500 . ?
C27 C28 1.529(12) . ?
C27 C212 1.537(12) . ?
C27 C210 1.552(12) . ?
C28 C211 1.547(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C211 1.529(14) . ?
C29 C214 1.545(14) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C31 C32 1.384(13) . ?
C31 C36 1.432(13) . ?
C32 C33 1.404(13) . ?
C32 H32A 0.9500 . ?
C33 C34 1.383(14) . ?
C33 C331 1.500(14) . ?
C34 C35 1.430(13) . ?
C34 H34A 0.9500 . ?
C35 C36 1.366(13) . ?
C35 C351 1.518(13) . ?
C36 H36A 0.9500 . ?
C37 C38 1.528(13) . ?
C37 C39 1.542(13) . ?
C37 C310 1.553(12) . ?
C38 C311 1.540(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C312 1.540(13) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C41 C42 1.411(13) . ?
C41 C51 1.421(13) . ?
C42 C43 1.346(15) . ?
C42 H42A 0.9500 . ?
C43 C44 1.409(16) . ?
C43 H43A 0.9500 . ?
C44 C45 1.365(14) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C51 C52 1.422(13) . ?
C52 C53 1.356(14) . ?
C52 H52A 0.9500 . ?
C53 C54 1.409(14) . ?
C53 H53A 0.9500 . ?
C54 C55 1.371(14) . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9500 . ?
C110 C113 1.560(13) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C116 1.516(16) . ?
C111 C114 1.519(17) . ?
C111 H11C 1.0000 . ?
C112 C115 1.518(16) . ?
C112 C114 1.541(15) . ?
C112 H11D 1.0000 . ?
C113 C116 1.527(15) . ?
C113 C115 1.564(17) . ?
C113 H11E 1.0000 . ?
C114 H11F 0.9900 . ?
C114 H11G 0.9900 . ?
C115 H11H 0.9900 . ?
C115 H11I 0.9900 . ?
C116 H11J 0.9900 . ?
C116 H11K 0.9900 . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C210 C214 1.528(13) . ?
C210 H21A 0.9900 . ?
C210 H21B 0.9900 . ?
C211 C215 1.531(14) . ?
C211 H21C 1.0000 . ?
C212 C213 1.546(13) . ?
C212 H21D 0.9900 . ?
C212 H21E 0.9900 . ?
C213 C216 1.516(14) . ?
C213 C215 1.526(14) . ?
C213 H21F 1.0000 . ?
C214 C216 1.543(14) . ?
C214 H21G 1.0000 . ?
C215 H21H 0.9900 . ?
C215 H21I 0.9900 . ?
C216 H21J 0.9900 . ?
C216 H21K 0.9900 . ?
C231 H23A 0.9800 . ?
C231 H23B 0.9800 . ?
C231 H23C 0.9800 . ?
C251 H25A 0.9800 . ?
C251 H25B 0.9800 . ?
C251 H25C 0.9800 . ?
C310 C313 1.546(14) . ?
C310 H31A 0.9900 . ?
C310 H31B 0.9900 . ?
C311 C315 1.518(15) . ?
C311 C314 1.542(16) . ?
C311 H31C 1.0000 . ?
C312 C314 1.524(15) . ?
C312 C316 1.549(16) . ?
C312 H31D 1.0000 . ?
C313 C316 1.514(17) . ?
C313 C315 1.548(17) . ?
C313 H31E 1.0000 . ?
C314 H31F 0.9900 . ?
C314 H31G 0.9900 . ?
C315 H31H 0.9900 . ?
C315 H31I 0.9900 . ?
C316 H31J 0.9900 . ?
C316 H31K 0.9900 . ?
C331 H33A 0.9800 . ?
C331 H33B 0.9800 . ?
C331 H33C 0.9800 . ?
C351 H35A 0.9800 . ?
C351 H35B 0.9800 . ?
C351 H35C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 U N3 116.8(2) . . ?
N1 U N2 112.0(3) . . ?
N3 U N2 104.6(3) . . ?
N1 U N4 112.5(2) . . ?
N3 U N4 116.5(2) . . ?
N2 U N4 90.9(3) . . ?
N1 U N5 84.0(2) . . ?
N3 U N5 82.7(2) . . ?
N2 U N5 155.4(3) . . ?
N4 U N5 65.2(2) . . ?
N1 U C31 131.8(3) . . ?
N3 U C31 27.7(3) . . ?
N2 U C31 110.1(3) . . ?
N4 U C31 89.0(2) . . ?
N5 U C31 66.2(2) . . ?
C11 N1 C17 114.0(7) . . ?
C11 N1 U 112.4(5) . . ?
C17 N1 U 133.6(5) . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C1S C2S C3S 109(2) . . ?
C1S C2S H2SA 109.9 . . ?
C3S C2S H2SA 109.9 . . ?
C1S C2S H2SB 109.9 . . ?
C3S C2S H2SB 109.9 . . ?
H2SA C2S H2SB 108.3 . . ?
C21 N2 C27 113.8(6) . . ?
C21 N2 U 117.8(5) . . ?
C27 N2 U 128.4(5) . . ?
C3S C3S C2S 112(4) 2_565 . ?
C31 N3 C37 119.6(7) . . ?
C31 N3 U 105.2(5) . . ?
C37 N3 U 134.6(6) . . ?
C45 N4 C41 117.4(8) . . ?
C45 N4 U 122.2(6) . . ?
C41 N4 U 120.4(6) . . ?
C55 N5 C51 118.3(8) . . ?
C55 N5 U 121.6(6) . . ?
C51 N5 U 119.7(6) . . ?
C6S C5S H5SA 109.5 . . ?
C6S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
C6S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C5S C6S C7S 116(2) . . ?
C5S C6S H6SA 108.3 . . ?
C7S C6S H6SA 108.3 . . ?
C5S C6S H6SB 108.3 . . ?
C7S C6S H6SB 108.3 . . ?
H6SA C6S H6SB 107.4 . . ?
C8S C7S C6S 117.0(17) . . ?
C8S C7S H7SA 108.0 . . ?
C6S C7S H7SA 108.0 . . ?
C8S C7S H7SB 108.0 . . ?
C6S C7S H7SB 108.0 . . ?
H7SA C7S H7SB 107.3 . . ?
C9S C8S C7S 114.0(16) . . ?
C9S C8S H8SA 108.8 . . ?
C7S C8S H8SA 108.8 . . ?
C9S C8S H8SB 108.8 . . ?
C7S C8S H8SB 108.8 . . ?
H8SA C8S H8SB 107.7 . . ?
C8S C9S H9SA 109.5 . . ?
C8S C9S H9SB 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
C8S C9S H9SC 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
C16 C11 C12 117.6(8) . . ?
C16 C11 N1 120.3(8) . . ?
C12 C11 N1 121.8(8) . . ?
C13 C12 C11 121.1(9) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C12 C13 C14 118.6(9) . . ?
C12 C13 C131 119.8(9) . . ?
C14 C13 C131 121.5(9) . . ?
C15 C14 C13 122.0(9) . . ?
C15 C14 H14A 119.0 . . ?
C13 C14 H14A 119.0 . . ?
C14 C15 C16 119.0(9) . . ?
C14 C15 C151 120.1(9) . . ?
C16 C15 C151 120.9(9) . . ?
C15 C16 C11 121.7(9) . . ?
C15 C16 H16A 119.2 . . ?
C11 C16 H16A 119.2 . . ?
N1 C17 C18 112.5(7) . . ?
N1 C17 C110 107.9(7) . . ?
C18 C17 C110 108.4(8) . . ?
N1 C17 C19 111.6(7) . . ?
C18 C17 C19 107.4(7) . . ?
C110 C17 C19 108.9(7) . . ?
C17 C18 C111 110.9(8) . . ?
C17 C18 H18A 109.5 . . ?
C111 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C111 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C17 C19 C112 110.3(8) . . ?
C17 C19 H19A 109.6 . . ?
C112 C19 H19A 109.6 . . ?
C17 C19 H19B 109.6 . . ?
C112 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
C26 C21 C22 117.2(10) . . ?
C26 C21 N2 122.9(10) . . ?
C22 C21 N2 119.8(10) . . ?
C23 C22 C21 123.8(13) . . ?
C23 C22 H22A 118.1 . . ?
C21 C22 H22A 118.1 . . ?
C22 C23 C24 116.4(13) . . ?
C22 C23 C231 123.1(15) . . ?
C24 C23 C231 120.5(12) . . ?
C23 C24 C25 122.6(11) . . ?
C23 C24 H24A 118.7 . . ?
C25 C24 H24A 118.7 . . ?
C26 C25 C24 114.7(12) . . ?
C26 C25 C251 124.1(13) . . ?
C24 C25 C251 120.9(12) . . ?
C21 C26 C25 125.1(13) . . ?
C21 C26 H26A 117.4 . . ?
C25 C26 H26A 117.4 . . ?
N2 C27 C28 112.3(7) . . ?
N2 C27 C212 106.7(7) . . ?
C28 C27 C212 109.4(7) . . ?
N2 C27 C210 113.1(7) . . ?
C28 C27 C210 107.0(7) . . ?
C212 C27 C210 108.3(7) . . ?
C27 C28 C211 110.8(7) . . ?
C27 C28 H28A 109.5 . . ?
C211 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C211 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C211 C29 C214 109.2(7) . . ?
C211 C29 H29A 109.8 . . ?
C214 C29 H29A 109.8 . . ?
C211 C29 H29B 109.8 . . ?
C214 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
C32 C31 C36 117.9(8) . . ?
C32 C31 N3 119.6(8) . . ?
C36 C31 N3 122.1(8) . . ?
C32 C31 U 87.9(5) . . ?
C36 C31 U 130.9(6) . . ?
N3 C31 U 47.1(4) . . ?
C31 C32 C33 122.0(9) . . ?
C31 C32 H32A 119.0 . . ?
C33 C32 H32A 119.0 . . ?
C34 C33 C32 119.0(8) . . ?
C34 C33 C331 121.1(9) . . ?
C32 C33 C331 119.9(9) . . ?
C33 C34 C35 120.3(9) . . ?
C33 C34 H34A 119.8 . . ?
C35 C34 H34A 119.8 . . ?
C36 C35 C34 119.6(9) . . ?
C36 C35 C351 121.4(9) . . ?
C34 C35 C351 119.0(9) . . ?
C35 C36 C31 121.0(9) . . ?
C35 C36 H36A 119.5 . . ?
C31 C36 H36A 119.5 . . ?
N3 C37 C38 107.9(7) . . ?
N3 C37 C39 114.3(7) . . ?
C38 C37 C39 107.4(7) . . ?
N3 C37 C310 110.4(7) . . ?
C38 C37 C310 108.5(8) . . ?
C39 C37 C310 108.1(8) . . ?
C37 C38 C311 111.6(8) . . ?
C37 C38 H38A 109.3 . . ?
C311 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
C311 C38 H38B 109.3 . . ?
H38A C38 H38B 108.0 . . ?
C312 C39 C37 111.0(8) . . ?
C312 C39 H39A 109.4 . . ?
C37 C39 H39A 109.4 . . ?
C312 C39 H39B 109.4 . . ?
C37 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
N4 C41 C42 119.3(9) . . ?
N4 C41 C51 116.8(8) . . ?
C42 C41 C51 123.9(9) . . ?
C43 C42 C41 121.8(10) . . ?
C43 C42 H42A 119.1 . . ?
C41 C42 H42A 119.1 . . ?
C42 C43 C44 119.1(9) . . ?
C42 C43 H43A 120.5 . . ?
C44 C43 H43A 120.5 . . ?
C45 C44 C43 118.5(10) . . ?
C45 C44 H44A 120.8 . . ?
C43 C44 H44A 120.8 . . ?
C44 C45 N4 123.9(10) . . ?
C44 C45 H45A 118.1 . . ?
N4 C45 H45A 118.1 . . ?
N5 C51 C41 116.9(8) . . ?
N5 C51 C52 118.6(8) . . ?
C41 C51 C52 124.5(8) . . ?
C53 C52 C51 121.3(9) . . ?
C53 C52 H52A 119.4 . . ?
C51 C52 H52A 119.4 . . ?
C52 C53 C54 119.3(9) . . ?
C52 C53 H53A 120.3 . . ?
C54 C53 H53A 120.3 . . ?
C55 C54 C53 117.2(9) . . ?
C55 C54 H54A 121.4 . . ?
C53 C54 H54A 121.4 . . ?
N5 C55 C54 125.2(9) . . ?
N5 C55 H55A 117.4 . . ?
C54 C55 H55A 117.4 . . ?
C17 C110 C113 110.6(8) . . ?
C17 C110 H11A 109.5 . . ?
C113 C110 H11A 109.5 . . ?
C17 C110 H11B 109.5 . . ?
C113 C110 H11B 109.5 . . ?
H11A C110 H11B 108.1 . . ?
C116 C111 C114 109.7(10) . . ?
C116 C111 C18 109.8(9) . . ?
C114 C111 C18 109.7(9) . . ?
C116 C111 H11C 109.2 . . ?
C114 C111 H11C 109.2 . . ?
C18 C111 H11C 109.2 . . ?
C115 C112 C114 108.9(10) . . ?
C115 C112 C19 110.2(8) . . ?
C114 C112 C19 109.9(8) . . ?
C115 C112 H11D 109.3 . . ?
C114 C112 H11D 109.3 . . ?
C19 C112 H11D 109.3 . . ?
C116 C113 C110 109.6(8) . . ?
C116 C113 C115 109.9(9) . . ?
C110 C113 C115 108.2(8) . . ?
C116 C113 H11E 109.7 . . ?
C110 C113 H11E 109.7 . . ?
C115 C113 H11E 109.7 . . ?
C111 C114 C112 109.4(9) . . ?
C111 C114 H11F 109.8 . . ?
C112 C114 H11F 109.8 . . ?
C111 C114 H11G 109.8 . . ?
C112 C114 H11G 109.8 . . ?
H11F C114 H11G 108.2 . . ?
C112 C115 C113 109.1(9) . . ?
C112 C115 H11H 109.9 . . ?
C113 C115 H11H 109.9 . . ?
C112 C115 H11I 109.9 . . ?
C113 C115 H11I 109.9 . . ?
H11H C115 H11I 108.3 . . ?
C111 C116 C113 109.6(9) . . ?
C111 C116 H11J 109.8 . . ?
C113 C116 H11J 109.8 . . ?
C111 C116 H11K 109.8 . . ?
C113 C116 H11K 109.8 . . ?
H11J C116 H11K 108.2 . . ?
C13 C131 H13A 109.5 . . ?
C13 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C13 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C15 C151 H15A 109.5 . . ?
C15 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C15 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C214 C210 C27 111.2(8) . . ?
C214 C210 H21A 109.4 . . ?
C27 C210 H21A 109.4 . . ?
C214 C210 H21B 109.4 . . ?
C27 C210 H21B 109.4 . . ?
H21A C210 H21B 108.0 . . ?
C29 C211 C215 109.4(8) . . ?
C29 C211 C28 109.1(8) . . ?
C215 C211 C28 110.3(7) . . ?
C29 C211 H21C 109.3 . . ?
C215 C211 H21C 109.3 . . ?
C28 C211 H21C 109.3 . . ?
C27 C212 C213 110.7(7) . . ?
C27 C212 H21D 109.5 . . ?
C213 C212 H21D 109.5 . . ?
C27 C212 H21E 109.5 . . ?
C213 C212 H21E 109.5 . . ?
H21D C212 H21E 108.1 . . ?
C216 C213 C215 110.1(8) . . ?
C216 C213 C212 109.3(8) . . ?
C215 C213 C212 109.2(8) . . ?
C216 C213 H21F 109.4 . . ?
C215 C213 H21F 109.4 . . ?
C212 C213 H21F 109.4 . . ?
C210 C214 C216 108.9(8) . . ?
C210 C214 C29 110.1(7) . . ?
C216 C214 C29 108.1(8) . . ?
C210 C214 H21G 109.9 . . ?
C216 C214 H21G 109.9 . . ?
C29 C214 H21G 109.9 . . ?
C213 C215 C211 109.2(8) . . ?
C213 C215 H21H 109.8 . . ?
C211 C215 H21H 109.8 . . ?
C213 C215 H21I 109.8 . . ?
C211 C215 H21I 109.8 . . ?
H21H C215 H21I 108.3 . . ?
C213 C216 C214 110.2(8) . . ?
C213 C216 H21J 109.6 . . ?
C214 C216 H21J 109.6 . . ?
C213 C216 H21K 109.6 . . ?
C214 C216 H21K 109.6 . . ?
H21J C216 H21K 108.1 . . ?
C23 C231 H23A 109.5 . . ?
C23 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
C23 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
C25 C251 H25A 109.5 . . ?
C25 C251 H25B 109.5 . . ?
H25A C251 H25B 109.5 . . ?
C25 C251 H25C 109.5 . . ?
H25A C251 H25C 109.5 . . ?
H25B C251 H25C 109.5 . . ?
C313 C310 C37 110.4(8) . . ?
C313 C310 H31A 109.6 . . ?
C37 C310 H31A 109.6 . . ?
C313 C310 H31B 109.6 . . ?
C37 C310 H31B 109.6 . . ?
H31A C310 H31B 108.1 . . ?
C315 C311 C38 110.1(9) . . ?
C315 C311 C314 109.9(9) . . ?
C38 C311 C314 108.6(8) . . ?
C315 C311 H31C 109.4 . . ?
C38 C311 H31C 109.4 . . ?
C314 C311 H31C 109.4 . . ?
C314 C312 C39 109.8(8) . . ?
C314 C312 C316 109.1(9) . . ?
C39 C312 C316 109.2(9) . . ?
C314 C312 H31D 109.6 . . ?
C39 C312 H31D 109.6 . . ?
C316 C312 H31D 109.6 . . ?
C316 C313 C310 109.8(9) . . ?
C316 C313 C315 110.2(10) . . ?
C310 C313 C315 108.8(9) . . ?
C316 C313 H31E 109.3 . . ?
C310 C313 H31E 109.3 . . ?
C315 C313 H31E 109.3 . . ?
C312 C314 C311 109.3(8) . . ?
C312 C314 H31F 109.8 . . ?
C311 C314 H31F 109.8 . . ?
C312 C314 H31G 109.8 . . ?
C311 C314 H31G 109.8 . . ?
H31F C314 H31G 108.3 . . ?
C311 C315 C313 109.0(9) . . ?
C311 C315 H31H 109.9 . . ?
C313 C315 H31H 109.9 . . ?
C311 C315 H31I 109.9 . . ?
C313 C315 H31I 109.9 . . ?
H31H C315 H31I 108.3 . . ?
C313 C316 C312 109.5(8) . . ?
C313 C316 H31J 109.8 . . ?
C312 C316 H31J 109.8 . . ?
C313 C316 H31K 109.8 . . ?
C312 C316 H31K 109.8 . . ?
H31J C316 H31K 108.2 . . ?
C33 C331 H33A 109.5 . . ?
C33 C331 H33B 109.5 . . ?
H33A C331 H33B 109.5 . . ?
C33 C331 H33C 109.5 . . ?
H33A C331 H33C 109.5 . . ?
H33B C331 H33C 109.5 . . ?
C35 C351 H35A 109.5 . . ?
C35 C351 H35B 109.5 . . ?
H35A C351 H35B 109.5 . . ?
C35 C351 H35C 109.5 . . ?
H35A C351 H35C 109.5 . . ?
H35B C351 H35C 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
N3 U N1 C11 -36.8(6) . . . . ?
N2 U N1 C11 83.8(6) . . . . ?
N4 U N1 C11 -175.5(5) . . . . ?
N5 U N1 C11 -115.5(6) . . . . ?
C31 U N1 C11 -65.3(7) . . . . ?
N3 U N1 C17 141.1(7) . . . . ?
N2 U N1 C17 -98.2(7) . . . . ?
N4 U N1 C17 2.5(8) . . . . ?
N5 U N1 C17 62.5(7) . . . . ?
C31 U N1 C17 112.7(7) . . . . ?
N1 U N2 C21 -154.6(6) . . . . ?
N3 U N2 C21 -27.2(7) . . . . ?
N4 U N2 C21 90.6(7) . . . . ?
N5 U N2 C21 77.6(9) . . . . ?
C31 U N2 C21 1.3(7) . . . . ?
N1 U N2 C27 23.7(8) . . . . ?
N3 U N2 C27 151.2(7) . . . . ?
N4 U N2 C27 -91.1(7) . . . . ?
N5 U N2 C27 -104.0(8) . . . . ?
C31 U N2 C27 179.6(6) . . . . ?
C1S C2S C3S C3S -71(4) . . . 2_565 ?
N1 U N3 C31 -130.1(5) . . . . ?
N2 U N3 C31 105.4(6) . . . . ?
N4 U N3 C31 6.9(6) . . . . ?
N5 U N3 C31 -50.7(5) . . . . ?
N1 U N3 C37 59.3(8) . . . . ?
N2 U N3 C37 -65.2(8) . . . . ?
N4 U N3 C37 -163.7(7) . . . . ?
N5 U N3 C37 138.7(8) . . . . ?
C31 U N3 C37 -170.6(11) . . . . ?
N1 U N4 C45 -102.3(7) . . . . ?
N3 U N4 C45 118.9(7) . . . . ?
N2 U N4 C45 12.0(7) . . . . ?
N5 U N4 C45 -173.8(8) . . . . ?
C31 U N4 C45 122.1(7) . . . . ?
N1 U N4 C41 78.8(7) . . . . ?
N3 U N4 C41 -60.0(7) . . . . ?
N2 U N4 C41 -166.9(6) . . . . ?
N5 U N4 C41 7.2(6) . . . . ?
C31 U N4 C41 -56.8(6) . . . . ?
N1 U N5 C55 60.8(7) . . . . ?
N3 U N5 C55 -57.2(7) . . . . ?
N2 U N5 C55 -166.7(7) . . . . ?
N4 U N5 C55 179.1(8) . . . . ?
C31 U N5 C55 -80.4(7) . . . . ?
N1 U N5 C51 -127.1(6) . . . . ?
N3 U N5 C51 114.8(6) . . . . ?
N2 U N5 C51 5.4(10) . . . . ?
N4 U N5 C51 -8.9(6) . . . . ?
C31 U N5 C51 91.7(6) . . . . ?
C5S C6S C7S C8S -177.2(19) . . . . ?
C6S C7S C8S C9S -177.2(17) . . . . ?
C17 N1 C11 C16 101.6(9) . . . . ?
U N1 C11 C16 -80.0(9) . . . . ?
C17 N1 C11 C12 -84.4(10) . . . . ?
U N1 C11 C12 94.0(8) . . . . ?
C16 C11 C12 C13 -1.7(13) . . . . ?
N1 C11 C12 C13 -175.8(8) . . . . ?
C11 C12 C13 C14 2.1(13) . . . . ?
C11 C12 C13 C131 -178.8(9) . . . . ?
C12 C13 C14 C15 -0.7(14) . . . . ?
C131 C13 C14 C15 -179.8(10) . . . . ?
C13 C14 C15 C16 -1.1(15) . . . . ?
C13 C14 C15 C151 176.8(10) . . . . ?
C14 C15 C16 C11 1.5(14) . . . . ?
C151 C15 C16 C11 -176.4(10) . . . . ?
C12 C11 C16 C15 -0.1(13) . . . . ?
N1 C11 C16 C15 174.1(8) . . . . ?
C11 N1 C17 C18 60.6(10) . . . . ?
U N1 C17 C18 -117.4(8) . . . . ?
C11 N1 C17 C110 -179.9(7) . . . . ?
U N1 C17 C110 2.2(11) . . . . ?
C11 N1 C17 C19 -60.3(9) . . . . ?
U N1 C17 C19 121.8(7) . . . . ?
N1 C17 C18 C111 177.1(8) . . . . ?
C110 C17 C18 C111 57.8(10) . . . . ?
C19 C17 C18 C111 -59.8(10) . . . . ?
N1 C17 C19 C112 -176.9(7) . . . . ?
C18 C17 C19 C112 59.3(9) . . . . ?
C110 C17 C19 C112 -57.9(9) . . . . ?
C27 N2 C21 C26 -82.0(11) . . . . ?
U N2 C21 C26 96.5(10) . . . . ?
C27 N2 C21 C22 95.1(10) . . . . ?
U N2 C21 C22 -86.3(9) . . . . ?
C26 C21 C22 C23 -0.4(15) . . . . ?
N2 C21 C22 C23 -177.8(9) . . . . ?
C21 C22 C23 C24 -0.1(16) . . . . ?
C21 C22 C23 C231 177.5(11) . . . . ?
C22 C23 C24 C25 -1.2(18) . . . . ?
C231 C23 C24 C25 -178.8(11) . . . . ?
C23 C24 C25 C26 2.8(17) . . . . ?
C23 C24 C25 C251 177.6(12) . . . . ?
C22 C21 C26 C25 2.3(16) . . . . ?
N2 C21 C26 C25 179.6(9) . . . . ?
C24 C25 C26 C21 -3.4(16) . . . . ?
C251 C25 C26 C21 -178.1(11) . . . . ?
C21 N2 C27 C28 79.1(9) . . . . ?
U N2 C27 C28 -99.3(8) . . . . ?
C21 N2 C27 C212 -161.1(8) . . . . ?
U N2 C27 C212 20.5(10) . . . . ?
C21 N2 C27 C210 -42.1(10) . . . . ?
U N2 C27 C210 139.5(6) . . . . ?
N2 C27 C28 C211 174.9(7) . . . . ?
C212 C27 C28 C211 56.6(9) . . . . ?
C210 C27 C28 C211 -60.5(9) . . . . ?
C37 N3 C31 C32 118.2(9) . . . . ?
U N3 C31 C32 -54.2(9) . . . . ?
C37 N3 C31 C36 -69.4(11) . . . . ?
U N3 C31 C36 118.3(8) . . . . ?
C37 N3 C31 U 172.3(9) . . . . ?
N1 U C31 C32 -158.6(5) . . . . ?
N3 U C31 C32 135.1(9) . . . . ?
N2 U C31 C32 51.9(6) . . . . ?
N4 U C31 C32 -38.7(6) . . . . ?
N5 U C31 C32 -101.9(6) . . . . ?
N1 U C31 C36 -32.6(10) . . . . ?
N3 U C31 C36 -98.8(10) . . . . ?
N2 U C31 C36 177.9(8) . . . . ?
N4 U C31 C36 87.3(8) . . . . ?
N5 U C31 C36 24.1(8) . . . . ?
N1 U C31 N3 66.2(6) . . . . ?
N2 U C31 N3 -83.3(6) . . . . ?
N4 U C31 N3 -173.8(6) . . . . ?
N5 U C31 N3 123.0(6) . . . . ?
C36 C31 C32 C33 -4.2(13) . . . . ?
N3 C31 C32 C33 168.6(8) . . . . ?
U C31 C32 C33 132.1(8) . . . . ?
C31 C32 C33 C34 4.0(14) . . . . ?
C31 C32 C33 C331 -175.7(9) . . . . ?
C32 C33 C34 C35 -1.4(14) . . . . ?
C331 C33 C34 C35 178.2(9) . . . . ?
C33 C34 C35 C36 -0.8(13) . . . . ?
C33 C34 C35 C351 -179.2(9) . . . . ?
C34 C35 C36 C31 0.6(14) . . . . ?
C351 C35 C36 C31 178.9(9) . . . . ?
C32 C31 C36 C35 1.9(14) . . . . ?
N3 C31 C36 C35 -170.7(8) . . . . ?
U C31 C36 C35 -112.0(9) . . . . ?
C31 N3 C37 C38 -171.7(8) . . . . ?
U N3 C37 C38 -2.1(11) . . . . ?
C31 N3 C37 C39 69.0(10) . . . . ?
U N3 C37 C39 -121.5(8) . . . . ?
C31 N3 C37 C310 -53.2(11) . . . . ?
U N3 C37 C310 116.4(8) . . . . ?
N3 C37 C38 C311 176.8(8) . . . . ?
C39 C37 C38 C311 -59.6(10) . . . . ?
C310 C37 C38 C311 57.1(10) . . . . ?
N3 C37 C39 C312 178.1(8) . . . . ?
C38 C37 C39 C312 58.4(10) . . . . ?
C310 C37 C39 C312 -58.5(11) . . . . ?
C45 N4 C41 C42 -4.0(12) . . . . ?
U N4 C41 C42 174.9(7) . . . . ?
C45 N4 C41 C51 175.8(8) . . . . ?
U N4 C41 C51 -5.2(10) . . . . ?
N4 C41 C42 C43 3.4(15) . . . . ?
C51 C41 C42 C43 -176.4(9) . . . . ?
C41 C42 C43 C44 -0.1(16) . . . . ?
C42 C43 C44 C45 -2.4(16) . . . . ?
C43 C44 C45 N4 1.7(17) . . . . ?
C41 N4 C45 C44 1.6(14) . . . . ?
U N4 C45 C44 -177.4(8) . . . . ?
C55 N5 C51 C41 -177.7(8) . . . . ?
U N5 C51 C41 9.9(10) . . . . ?
C55 N5 C51 C52 1.3(12) . . . . ?
U N5 C51 C52 -171.0(6) . . . . ?
N4 C41 C51 N5 -3.1(12) . . . . ?
C42 C41 C51 N5 176.7(8) . . . . ?
N4 C41 C51 C52 177.9(8) . . . . ?
C42 C41 C51 C52 -2.3(14) . . . . ?
N5 C51 C52 C53 -2.8(13) . . . . ?
C41 C51 C52 C53 176.1(9) . . . . ?
C51 C52 C53 C54 2.6(14) . . . . ?
C52 C53 C54 C55 -1.0(14) . . . . ?
C51 N5 C55 C54 0.3(14) . . . . ?
U N5 C55 C54 172.5(7) . . . . ?
C53 C54 C55 N5 -0.5(15) . . . . ?
N1 C17 C110 C113 -179.6(7) . . . . ?
C18 C17 C110 C113 -57.5(10) . . . . ?
C19 C17 C110 C113 59.1(10) . . . . ?
C17 C18 C111 C116 -59.9(12) . . . . ?
C17 C18 C111 C114 60.8(11) . . . . ?
C17 C19 C112 C115 59.9(11) . . . . ?
C17 C19 C112 C114 -60.0(11) . . . . ?
C17 C110 C113 C116 59.4(11) . . . . ?
C17 C110 C113 C115 -60.4(10) . . . . ?
C116 C111 C114 C112 61.7(11) . . . . ?
C18 C111 C114 C112 -59.1(12) . . . . ?
C115 C112 C114 C111 -61.6(11) . . . . ?
C19 C112 C114 C111 59.1(12) . . . . ?
C114 C112 C115 C113 59.6(10) . . . . ?
C19 C112 C115 C113 -60.9(11) . . . . ?
C116 C113 C115 C112 -58.8(11) . . . . ?
C110 C113 C115 C112 60.8(10) . . . . ?
C114 C111 C116 C113 -60.3(11) . . . . ?
C18 C111 C116 C113 60.4(12) . . . . ?
C110 C113 C116 C111 -60.1(12) . . . . ?
C115 C113 C116 C111 58.6(11) . . . . ?
N2 C27 C210 C214 -176.5(7) . . . . ?
C28 C27 C210 C214 59.3(9) . . . . ?
C212 C27 C210 C214 -58.5(9) . . . . ?
C214 C29 C211 C215 61.5(10) . . . . ?
C214 C29 C211 C28 -59.2(10) . . . . ?
C27 C28 C211 C29 62.2(9) . . . . ?
C27 C28 C211 C215 -58.0(10) . . . . ?
N2 C27 C212 C213 -179.8(7) . . . . ?
C28 C27 C212 C213 -58.1(10) . . . . ?
C210 C27 C212 C213 58.1(10) . . . . ?
C27 C212 C213 C216 -60.0(10) . . . . ?
C27 C212 C213 C215 60.4(10) . . . . ?
C27 C210 C214 C216 59.2(10) . . . . ?
C27 C210 C214 C29 -59.2(10) . . . . ?
C211 C29 C214 C210 58.4(10) . . . . ?
C211 C29 C214 C216 -60.4(10) . . . . ?
C216 C213 C215 C211 59.5(10) . . . . ?
C212 C213 C215 C211 -60.4(10) . . . . ?
C29 C211 C215 C213 -60.4(10) . . . . ?
C28 C211 C215 C213 59.5(10) . . . . ?
C215 C213 C216 C214 -59.8(10) . . . . ?
C212 C213 C216 C214 60.1(10) . . . . ?
C210 C214 C216 C213 -59.9(10) . . . . ?
C29 C214 C216 C213 59.7(10) . . . . ?
N3 C37 C310 C313 -176.2(8) . . . . ?
C38 C37 C310 C313 -58.0(11) . . . . ?
C39 C37 C310 C313 58.1(11) . . . . ?
C37 C38 C311 C315 -59.3(11) . . . . ?
C37 C38 C311 C314 61.0(11) . . . . ?
C37 C39 C312 C314 -59.8(11) . . . . ?
C37 C39 C312 C316 59.7(11) . . . . ?
C37 C310 C313 C316 -60.3(12) . . . . ?
C37 C310 C313 C315 60.4(11) . . . . ?
C39 C312 C314 C311 59.5(11) . . . . ?
C316 C312 C314 C311 -60.2(10) . . . . ?
C315 C311 C314 C312 60.9(11) . . . . ?
C38 C311 C314 C312 -59.5(11) . . . . ?
C38 C311 C315 C313 60.1(12) . . . . ?
C314 C311 C315 C313 -59.5(11) . . . . ?
C316 C313 C315 C311 59.5(11) . . . . ?
C310 C313 C315 C311 -61.0(11) . . . . ?
C310 C313 C316 C312 60.3(12) . . . . ?
C315 C313 C316 C312 -59.5(11) . . . . ?
C314 C312 C316 C313 60.1(11) . . . . ?
C39 C312 C316 C313 -59.9(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        23.30
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         2.583
_refine_diff_density_min         -2.615
_refine_diff_density_rms         0.160
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_3-(bipy)2
_database_code_depnum_ccdc_archive 'CCDC 1009351'
_audit_update_record             
;
2014-06-19 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H76 N7 U'
_chemical_formula_sum            'C62 H76 N7 U'
_chemical_formula_weight         1157.33

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   15.989(2)
_cell_length_b                   17.136(2)
_cell_length_c                   25.732(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.460(2)
_cell_angle_gamma                90.00
_cell_volume                     6973.8(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2356
_exptl_absorpt_coefficient_mu    2.363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3565
_exptl_absorpt_correction_T_max  0.8712
_exptl_absorpt_process_details   'Twinabs (Bruker)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28057
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.50
_diffrn_reflns_theta_max         23.32
_reflns_number_total             10025
_reflns_number_gt                7962
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0476P)²+4.8567P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10025
_refine_ls_number_parameters     644
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0889
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U U 0.986691(11) 0.657854(10) 0.153780(7) 0.03571(8) Uani 1 1 d . . .
N1 N 0.8588(3) 0.6305(3) 0.17532(18) 0.0543(12) Uani 1 1 d . . .
N2 N 0.9300(3) 0.7529(2) 0.09805(16) 0.0454(10) Uani 1 1 d . . .
N3 N 1.0700(3) 0.6218(2) 0.22884(16) 0.0443(10) Uani 1 1 d . . .
N4 N 1.1203(3) 0.7473(2) 0.15405(16) 0.0434(10) Uani 1 1 d . . .
N5 N 0.9998(3) 0.7812(2) 0.21276(16) 0.0460(10) Uani 1 1 d . . .
N6 N 1.0066(3) 0.5128(2) 0.14174(16) 0.0455(10) Uani 1 1 d . . .
N7 N 1.0424(2) 0.6135(2) 0.07199(16) 0.0436(10) Uani 1 1 d . . .
C11 C 0.7878(3) 0.6136(3) 0.1881(2) 0.0520(14) Uani 1 1 d . A .
C12 C 0.7609(4) 0.6479(3) 0.2375(3) 0.0602(16) Uani 1 1 d . . .
C13 C 0.7131(4) 0.7175(4) 0.2340(3) 0.0698(17) Uani 1 1 d . . .
C14 C 0.6927(5) 0.7493(5) 0.2798(4) 0.091(2) Uani 1 1 d . . .
H14A H 0.6596 0.7955 0.2777 0.109 Uiso 1 1 calc R . .
C15 C 0.7175(5) 0.7180(6) 0.3270(3) 0.102(3) Uani 1 1 d . . .
C16 C 0.7646(5) 0.6489(5) 0.3299(3) 0.097(2) Uani 1 1 d . . .
H16A H 0.7810 0.6253 0.3632 0.117 Uiso 1 1 calc R . .
C17 C 0.7880(4) 0.6140(4) 0.2861(3) 0.0705(17) Uani 1 1 d . . .
C18 C 0.7283(5) 0.5540(4) 0.1561(3) 0.0848(14) Uani 1 1 d . . .
C21 C 0.9005(3) 0.8130(3) 0.0729(2) 0.0463(13) Uani 1 1 d . . .
C22 C 0.9325(3) 0.8948(3) 0.0892(2) 0.0483(13) Uani 1 1 d . . .
C23 C 0.8925(4) 0.9373(3) 0.1244(2) 0.0595(15) Uani 1 1 d . . .
C24 C 0.9235(5) 1.0113(4) 0.1392(3) 0.0756(19) Uani 1 1 d . . .
H24A H 0.8950 1.0411 0.1623 0.091 Uiso 1 1 calc R . .
C25 C 0.9933(5) 1.0431(4) 0.1219(3) 0.082(2) Uani 1 1 d . . .
C26 C 1.0315(4) 0.9988(4) 0.0875(3) 0.0742(19) Uani 1 1 d . . .
H26A H 1.0800 1.0195 0.0750 0.089 Uiso 1 1 calc R . .
C27 C 1.0030(4) 0.9256(3) 0.0702(2) 0.0568(15) Uani 1 1 d . . .
C28 C 0.8294(4) 0.8062(3) 0.0247(2) 0.0606(15) Uani 1 1 d . . .
C29 C 0.8028(5) 0.8841(4) 0.0012(3) 0.103(3) Uani 1 1 d . . .
H29A H 0.8514 0.9098 -0.0106 0.155 Uiso 1 1 calc R . .
H29B H 0.7815 0.9167 0.0277 0.155 Uiso 1 1 calc R . .
H29C H 0.7581 0.8767 -0.0288 0.155 Uiso 1 1 calc R . .
C31 C 1.1330(4) 0.6144(3) 0.2642(2) 0.0467(13) Uani 1 1 d . . .
C32 C 1.2198(3) 0.6347(3) 0.2527(2) 0.0484(13) Uani 1 1 d . . .
C33 C 1.2624(3) 0.5829(3) 0.2235(2) 0.0538(14) Uani 1 1 d . . .
C34 C 1.3393(4) 0.6037(4) 0.2098(2) 0.0671(17) Uani 1 1 d . . .
H34A H 1.3684 0.5674 0.1911 0.080 Uiso 1 1 calc R . .
C35 C 1.3759(4) 0.6763(4) 0.2227(3) 0.0730(18) Uani 1 1 d . . .
C36 C 1.3330(4) 0.7270(4) 0.2513(2) 0.0676(17) Uani 1 1 d . . .
H36A H 1.3565 0.7770 0.2604 0.081 Uiso 1 1 calc R . .
C37 C 1.2571(3) 0.7069(3) 0.2671(2) 0.0534(14) Uani 1 1 d . . .
C38 C 1.1243(4) 0.5823(3) 0.3196(2) 0.0584(15) Uani 1 1 d . . .
C39 C 1.0626(5) 0.6348(4) 0.3443(3) 0.091(2) Uani 1 1 d . . .
H39A H 1.0881 0.6864 0.3517 0.137 Uiso 1 1 calc R . .
H39B H 1.0506 0.6112 0.3771 0.137 Uiso 1 1 calc R . .
H39C H 1.0098 0.6403 0.3198 0.137 Uiso 1 1 calc R . .
C41 C 1.1208(3) 0.8207(3) 0.1737(2) 0.0467(13) Uani 1 1 d . . .
C42 C 1.1828(4) 0.8736(4) 0.1647(2) 0.0653(17) Uani 1 1 d . . .
H42A H 1.1809 0.9255 0.1774 0.078 Uiso 1 1 calc R . .
C43 C 1.2458(4) 0.8523(4) 0.1380(3) 0.079(2) Uani 1 1 d . . .
H43A H 1.2872 0.8890 0.1310 0.094 Uiso 1 1 calc R . .
C44 C 1.2488(4) 0.7760(4) 0.1211(2) 0.0697(17) Uani 1 1 d . . .
H44A H 1.2940 0.7582 0.1040 0.084 Uiso 1 1 calc R . .
C45 C 1.1843(3) 0.7264(3) 0.1297(2) 0.0511(13) Uani 1 1 d . . .
H45A H 1.1858 0.6742 0.1174 0.061 Uiso 1 1 calc R . .
C51 C 1.0555(3) 0.8384(3) 0.2067(2) 0.0475(13) Uani 1 1 d . . .
C52 C 1.0538(4) 0.9086(3) 0.2342(3) 0.0666(17) Uani 1 1 d . . .
H52A H 1.0927 0.9489 0.2294 0.080 Uiso 1 1 calc R . .
C53 C 0.9966(4) 0.9194(4) 0.2676(3) 0.079(2) Uani 1 1 d . . .
H53A H 0.9947 0.9672 0.2861 0.094 Uiso 1 1 calc R . .
C54 C 0.9412(5) 0.8598(4) 0.2743(3) 0.080(2) Uani 1 1 d . . .
H54A H 0.9015 0.8655 0.2981 0.096 Uiso 1 1 calc R . .
C55 C 0.9442(3) 0.7917(3) 0.2459(2) 0.0579(15) Uani 1 1 d . . .
H55A H 0.9054 0.7511 0.2502 0.069 Uiso 1 1 calc R . .
C61 C 1.0457(3) 0.4827(3) 0.1028(2) 0.0482(13) Uani 1 1 d . . .
C62 C 1.0676(4) 0.4021(3) 0.1028(2) 0.0650(17) Uani 1 1 d . . .
H62A H 1.0965 0.3821 0.0760 0.078 Uiso 1 1 calc R . .
C63 C 1.0479(4) 0.3545(3) 0.1403(3) 0.0696(18) Uani 1 1 d . . .
H63A H 1.0623 0.3007 0.1400 0.084 Uiso 1 1 calc R . .
C64 C 1.0056(4) 0.3846(3) 0.1801(3) 0.0710(18) Uani 1 1 d . . .
H64A H 0.9906 0.3520 0.2071 0.085 Uiso 1 1 calc R . .
C65 C 0.9867(3) 0.4630(3) 0.1784(2) 0.0554(14) Uani 1 1 d . . .
H65A H 0.9576 0.4833 0.2051 0.066 Uiso 1 1 calc R . .
C71 C 1.0641(3) 0.5361(3) 0.0640(2) 0.0480(13) Uani 1 1 d . . .
C72 C 1.0996(4) 0.5167(4) 0.0187(2) 0.0652(17) Uani 1 1 d . . .
H72A H 1.1145 0.4640 0.0133 0.078 Uiso 1 1 calc R . .
C73 C 1.1130(4) 0.5711(4) -0.0175(2) 0.0714(18) Uani 1 1 d . . .
H73A H 1.1367 0.5568 -0.0479 0.086 Uiso 1 1 calc R . .
C74 C 1.0913(4) 0.6490(4) -0.0090(2) 0.0623(16) Uani 1 1 d . . .
H74A H 1.1005 0.6887 -0.0333 0.075 Uiso 1 1 calc R . .
C75 C 1.0569(3) 0.6658(3) 0.0345(2) 0.0527(14) Uani 1 1 d . . .
H75A H 1.0414 0.7186 0.0394 0.063 Uiso 1 1 calc R . .
C131 C 0.6829(5) 0.7574(4) 0.1833(3) 0.094(2) Uani 1 1 d . . .
H13A H 0.6749 0.8131 0.1897 0.141 Uiso 1 1 calc R . .
H13B H 0.6290 0.7344 0.1674 0.141 Uiso 1 1 calc R . .
H13C H 0.7248 0.7509 0.1594 0.141 Uiso 1 1 calc R . .
C151 C 0.6917(7) 0.7526(7) 0.3773(4) 0.169(5) Uani 1 1 d . . .
H15A H 0.6415 0.7855 0.3683 0.254 Uiso 1 1 calc R . .
H15B H 0.7382 0.7842 0.3953 0.254 Uiso 1 1 calc R . .
H15C H 0.6789 0.7103 0.4005 0.254 Uiso 1 1 calc R . .
C171 C 0.8429(4) 0.5425(4) 0.2918(3) 0.091(2) Uani 1 1 d . . .
H17A H 0.8677 0.5361 0.3287 0.137 Uiso 1 1 calc R . .
H17B H 0.8881 0.5481 0.2702 0.137 Uiso 1 1 calc R . .
H17C H 0.8086 0.4965 0.2803 0.137 Uiso 1 1 calc R . .
C210 C 0.8576(5) 0.7532(6) -0.0158(3) 0.130(4) Uani 1 1 d . . .
H21A H 0.9056 0.7769 -0.0297 0.195 Uiso 1 1 calc R . .
H21B H 0.8109 0.7454 -0.0445 0.195 Uiso 1 1 calc R . .
H21C H 0.8748 0.7028 0.0003 0.195 Uiso 1 1 calc R . .
C211 C 0.7515(5) 0.7685(5) 0.0437(3) 0.106(3) Uani 1 1 d . . .
H21D H 0.7079 0.7586 0.0135 0.159 Uiso 1 1 calc R . .
H21E H 0.7290 0.8038 0.0682 0.159 Uiso 1 1 calc R . .
H21F H 0.7680 0.7191 0.0615 0.159 Uiso 1 1 calc R . .
C231 C 0.8172(4) 0.9059(4) 0.1469(3) 0.0781(19) Uani 1 1 d . . .
H23A H 0.8246 0.8498 0.1534 0.117 Uiso 1 1 calc R . .
H23B H 0.7657 0.9148 0.1219 0.117 Uiso 1 1 calc R . .
H23C H 0.8126 0.9327 0.1800 0.117 Uiso 1 1 calc R . .
C251 C 1.0277(6) 1.1230(4) 0.1402(4) 0.121(3) Uani 1 1 d . . .
H25A H 1.0652 1.1177 0.1737 0.181 Uiso 1 1 calc R . .
H25B H 0.9805 1.1577 0.1447 0.181 Uiso 1 1 calc R . .
H25C H 1.0593 1.1451 0.1138 0.181 Uiso 1 1 calc R . .
C271 C 1.0499(4) 0.8830(4) 0.0326(3) 0.0721(18) Uani 1 1 d . . .
H27A H 1.0099 0.8528 0.0080 0.108 Uiso 1 1 calc R . .
H27B H 1.0913 0.8476 0.0523 0.108 Uiso 1 1 calc R . .
H27C H 1.0793 0.9207 0.0131 0.108 Uiso 1 1 calc R . .
C310 C 1.2085(4) 0.5753(4) 0.3554(2) 0.0768(19) Uani 1 1 d . . .
H31A H 1.2469 0.5426 0.3386 0.115 Uiso 1 1 calc R . .
H31B H 1.1994 0.5515 0.3888 0.115 Uiso 1 1 calc R . .
H31C H 1.2333 0.6273 0.3621 0.115 Uiso 1 1 calc R . .
C311 C 1.0852(4) 0.5000(3) 0.3128(2) 0.0677(17) Uani 1 1 d . . .
H31D H 1.1232 0.4654 0.2970 0.101 Uiso 1 1 calc R . .
H31E H 1.0305 0.5028 0.2900 0.101 Uiso 1 1 calc R . .
H31F H 1.0770 0.4794 0.3472 0.101 Uiso 1 1 calc R . .
C331 C 1.2251(4) 0.5045(3) 0.2058(2) 0.0667(17) Uani 1 1 d . . .
H33A H 1.2232 0.4711 0.2365 0.100 Uiso 1 1 calc R . .
H33B H 1.2602 0.4798 0.1823 0.100 Uiso 1 1 calc R . .
H33C H 1.1677 0.5119 0.1871 0.100 Uiso 1 1 calc R . .
C351 C 1.4593(4) 0.7002(5) 0.2054(3) 0.115(3) Uani 1 1 d . . .
H35A H 1.4628 0.7572 0.2042 0.172 Uiso 1 1 calc R . .
H35B H 1.4625 0.6787 0.1704 0.172 Uiso 1 1 calc R . .
H35C H 1.5064 0.6799 0.2305 0.172 Uiso 1 1 calc R . .
C371 C 1.2155(4) 0.7655(3) 0.2990(2) 0.0624(16) Uani 1 1 d . . .
H37A H 1.2293 0.8185 0.2887 0.094 Uiso 1 1 calc R . .
H37B H 1.2361 0.7578 0.3364 0.094 Uiso 1 1 calc R . .
H37C H 1.1540 0.7581 0.2926 0.094 Uiso 1 1 calc R . .
C11A C 0.7707(13) 0.5347(13) 0.1083(8) 0.0848(14) Uani 0.352(6) 1 d P A 1
H11A H 0.8287 0.5171 0.1199 0.127 Uiso 0.352(6) 1 calc PR A 1
H11B H 0.7717 0.5815 0.0864 0.127 Uiso 0.352(6) 1 calc PR A 1
H11C H 0.7389 0.4933 0.0878 0.127 Uiso 0.352(6) 1 calc PR A 1
C11D C 0.6411(12) 0.5862(12) 0.1465(9) 0.0848(14) Uani 0.352(6) 1 d P A 1
H11D H 0.6282 0.6117 0.1784 0.127 Uiso 0.352(6) 1 calc PR A 1
H11E H 0.6007 0.5438 0.1368 0.127 Uiso 0.352(6) 1 calc PR A 1
H11F H 0.6369 0.6244 0.1178 0.127 Uiso 0.352(6) 1 calc PR A 1
C19B C 0.7327(12) 0.4772(12) 0.1902(8) 0.0848(14) Uani 0.352(6) 1 d P A 1
H19A H 0.7920 0.4637 0.2021 0.127 Uiso 0.352(6) 1 calc PR A 1
H19B H 0.7052 0.4344 0.1689 0.127 Uiso 0.352(6) 1 calc PR A 1
H19C H 0.7038 0.4857 0.2207 0.127 Uiso 0.352(6) 1 calc PR A 1
C11B C 0.7096(7) 0.5748(7) 0.0966(4) 0.0848(14) Uani 0.648(6) 1 d P A 2
H11G H 0.7630 0.5851 0.0834 0.127 Uiso 0.648(6) 1 calc PR A 2
H11H H 0.6738 0.6214 0.0919 0.127 Uiso 0.648(6) 1 calc PR A 2
H11I H 0.6804 0.5311 0.0772 0.127 Uiso 0.648(6) 1 calc PR A 2
C11C C 0.6443(7) 0.5427(7) 0.1778(5) 0.0848(14) Uani 0.648(6) 1 d P A 2
H11J H 0.6560 0.5277 0.2149 0.127 Uiso 0.648(6) 1 calc PR A 2
H11K H 0.6111 0.5017 0.1578 0.127 Uiso 0.648(6) 1 calc PR A 2
H11L H 0.6123 0.5917 0.1744 0.127 Uiso 0.648(6) 1 calc PR A 2
C19A C 0.7687(7) 0.4716(6) 0.1542(5) 0.0848(14) Uani 0.648(6) 1 d P A 2
H19G H 0.8226 0.4759 0.1406 0.127 Uiso 0.648(6) 1 calc PR A 2
H19H H 0.7303 0.4376 0.1311 0.127 Uiso 0.648(6) 1 calc PR A 2
H19I H 0.7785 0.4493 0.1897 0.127 Uiso 0.648(6) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U N1 2.245(4) . ?
U N3 2.264(4) . ?
U N2 2.269(4) . ?
U N7 2.520(4) . ?
U N6 2.531(4) . ?
U N5 2.593(4) . ?
U N4 2.628(4) . ?
N1 C11 1.262(6) . ?
N2 C21 1.270(6) . ?
N3 C31 1.261(6) . ?
N4 C45 1.326(6) . ?
N4 C41 1.355(6) . ?
N5 C55 1.331(6) . ?
N5 C51 1.348(6) . ?
N6 C65 1.345(7) . ?
N6 C61 1.358(6) . ?
N7 C75 1.362(6) . ?
N7 C71 1.393(6) . ?
C11 C12 1.519(8) . ?
C11 C18 1.549(9) . ?
C12 C17 1.388(9) . ?
C12 C13 1.412(8) . ?
C13 C14 1.381(9) . ?
C13 C131 1.490(9) . ?
C14 C15 1.332(10) . ?
C14 H14A 0.9500 . ?
C15 C16 1.400(11) . ?
C15 C151 1.535(11) . ?
C16 C17 1.375(9) . ?
C16 H16A 0.9500 . ?
C17 C171 1.502(9) . ?
C18 C11D 1.49(2) . ?
C18 C11A 1.53(2) . ?
C18 C11C 1.539(12) . ?
C18 C19A 1.556(13) . ?
C18 C11B 1.558(13) . ?
C18 C19B 1.58(2) . ?
C21 C22 1.531(7) . ?
C21 C28 1.557(7) . ?
C22 C23 1.388(8) . ?
C22 C27 1.398(7) . ?
C23 C24 1.394(8) . ?
C23 C231 1.509(8) . ?
C24 C25 1.374(10) . ?
C24 H24A 0.9500 . ?
C25 C26 1.374(10) . ?
C25 C251 1.525(9) . ?
C26 C27 1.386(8) . ?
C26 H26A 0.9500 . ?
C27 C271 1.497(8) . ?
C28 C210 1.501(9) . ?
C28 C29 1.501(9) . ?
C28 C211 1.546(9) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.501(7) . ?
C31 C38 1.553(7) . ?
C32 C37 1.400(7) . ?
C32 C33 1.402(7) . ?
C33 C34 1.374(8) . ?
C33 C331 1.513(8) . ?
C34 C35 1.395(9) . ?
C34 H34A 0.9500 . ?
C35 C36 1.385(9) . ?
C35 C351 1.522(9) . ?
C36 C37 1.379(8) . ?
C36 H36A 0.9500 . ?
C37 C371 1.512(7) . ?
C38 C310 1.521(8) . ?
C38 C39 1.540(8) . ?
C38 C311 1.543(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 C42 1.388(8) . ?
C41 C51 1.471(8) . ?
C42 C43 1.350(9) . ?
C42 H42A 0.9500 . ?
C43 C44 1.381(8) . ?
C43 H43A 0.9500 . ?
C44 C45 1.379(7) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C51 C52 1.399(7) . ?
C52 C53 1.358(9) . ?
C52 H52A 0.9500 . ?
C53 C54 1.378(9) . ?
C53 H53A 0.9500 . ?
C54 C55 1.382(8) . ?
C54 H54A 0.9500 . ?
C55 H55A 0.9500 . ?
C61 C71 1.418(7) . ?
C61 C62 1.424(7) . ?
C62 C63 1.336(8) . ?
C62 H62A 0.9500 . ?
C63 C64 1.406(9) . ?
C63 H63A 0.9500 . ?
C64 C65 1.376(8) . ?
C64 H64A 0.9500 . ?
C65 H65A 0.9500 . ?
C71 C72 1.409(7) . ?
C72 C73 1.357(9) . ?
C72 H72A 0.9500 . ?
C73 C74 1.404(8) . ?
C73 H73A 0.9500 . ?
C74 C75 1.350(8) . ?
C74 H74A 0.9500 . ?
C75 H75A 0.9500 . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
C211 H21D 0.9800 . ?
C211 H21E 0.9800 . ?
C211 H21F 0.9800 . ?
C231 H23A 0.9800 . ?
C231 H23B 0.9800 . ?
C231 H23C 0.9800 . ?
C251 H25A 0.9800 . ?
C251 H25B 0.9800 . ?
C251 H25C 0.9800 . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C310 H31A 0.9800 . ?
C310 H31B 0.9800 . ?
C310 H31C 0.9800 . ?
C311 H31D 0.9800 . ?
C311 H31E 0.9800 . ?
C311 H31F 0.9800 . ?
C331 H33A 0.9800 . ?
C331 H33B 0.9800 . ?
C331 H33C 0.9800 . ?
C351 H35A 0.9800 . ?
C351 H35B 0.9800 . ?
C351 H35C 0.9800 . ?
C371 H37A 0.9800 . ?
C371 H37B 0.9800 . ?
C371 H37C 0.9800 . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C11D H11D 0.9800 . ?
C11D H11E 0.9800 . ?
C11D H11F 0.9800 . ?
C19B H19A 0.9800 . ?
C19B H19B 0.9800 . ?
C19B H19C 0.9800 . ?
C11B H11G 0.9800 . ?
C11B H11H 0.9800 . ?
C11B H11I 0.9800 . ?
C11C H11J 0.9800 . ?
C11C H11K 0.9800 . ?
C11C H11L 0.9800 . ?
C19A H19G 0.9800 . ?
C19A H19H 0.9800 . ?
C19A H19I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 U N3 100.08(16) . . ?
N1 U N2 90.68(15) . . ?
N3 U N2 149.87(14) . . ?
N1 U N7 126.16(15) . . ?
N3 U N7 113.22(14) . . ?
N2 U N7 81.16(14) . . ?
N1 U N6 87.76(15) . . ?
N3 U N6 76.58(13) . . ?
N2 U N6 132.32(14) . . ?
N7 U N6 62.31(13) . . ?
N1 U N5 91.35(15) . . ?
N3 U N5 74.72(13) . . ?
N2 U N5 77.00(14) . . ?
N7 U N5 136.60(13) . . ?
N6 U N5 150.66(13) . . ?
N1 U N4 152.90(15) . . ?
N3 U N4 77.36(14) . . ?
N2 U N4 80.34(13) . . ?
N7 U N4 77.94(13) . . ?
N6 U N4 117.16(13) . . ?
N5 U N4 61.79(13) . . ?
C11 N1 U 178.5(4) . . ?
C21 N2 U 171.2(4) . . ?
C31 N3 U 161.8(4) . . ?
C45 N4 C41 117.6(4) . . ?
C45 N4 U 121.7(3) . . ?
C41 N4 U 120.2(3) . . ?
C55 N5 C51 119.4(5) . . ?
C55 N5 U 118.8(4) . . ?
C51 N5 U 121.5(3) . . ?
C65 N6 C61 117.3(5) . . ?
C65 N6 U 119.4(3) . . ?
C61 N6 U 122.9(3) . . ?
C75 N7 C71 116.8(4) . . ?
C75 N7 U 120.7(3) . . ?
C71 N7 U 122.4(3) . . ?
N1 C11 C12 120.5(5) . . ?
N1 C11 C18 121.3(5) . . ?
C12 C11 C18 118.2(5) . . ?
C17 C12 C13 120.3(6) . . ?
C17 C12 C11 120.2(5) . . ?
C13 C12 C11 119.3(6) . . ?
C14 C13 C12 118.2(7) . . ?
C14 C13 C131 118.7(7) . . ?
C12 C13 C131 123.1(6) . . ?
C15 C14 C13 122.9(7) . . ?
C15 C14 H14A 118.6 . . ?
C13 C14 H14A 118.6 . . ?
C14 C15 C16 118.3(7) . . ?
C14 C15 C151 122.1(9) . . ?
C16 C15 C151 119.5(9) . . ?
C17 C16 C15 122.3(8) . . ?
C17 C16 H16A 118.9 . . ?
C15 C16 H16A 118.9 . . ?
C16 C17 C12 118.0(7) . . ?
C16 C17 C171 120.0(7) . . ?
C12 C17 C171 122.0(6) . . ?
C11D C18 C11A 117.5(13) . . ?
C11D C18 C11C 42.3(8) . . ?
C11A C18 C11C 141.2(10) . . ?
C11D C18 C11 109.4(9) . . ?
C11A C18 C11 105.1(8) . . ?
C11C C18 C11 113.0(7) . . ?
C11D C18 C19A 135.7(10) . . ?
C11A C18 C19A 62.8(10) . . ?
C11C C18 C19A 106.6(7) . . ?
C11 C18 C19A 113.0(7) . . ?
C11D C18 C11B 73.2(10) . . ?
C11A C18 C11B 45.6(9) . . ?
C11C C18 C11B 109.5(8) . . ?
C11 C18 C11B 112.6(6) . . ?
C19A C18 C11B 101.4(8) . . ?
C11D C18 C19B 111.6(12) . . ?
C11A C18 C19B 106.2(12) . . ?
C11C C18 C19B 70.4(9) . . ?
C11 C18 C19B 106.4(9) . . ?
C19A C18 C19B 43.6(8) . . ?
C11B C18 C19B 136.4(10) . . ?
N2 C21 C22 121.3(5) . . ?
N2 C21 C28 121.2(5) . . ?
C22 C21 C28 117.6(4) . . ?
C23 C22 C27 120.3(5) . . ?
C23 C22 C21 119.5(5) . . ?
C27 C22 C21 120.2(5) . . ?
C22 C23 C24 118.4(6) . . ?
C22 C23 C231 122.2(5) . . ?
C24 C23 C231 119.4(6) . . ?
C25 C24 C23 123.0(7) . . ?
C25 C24 H24A 118.5 . . ?
C23 C24 H24A 118.5 . . ?
C24 C25 C26 116.7(6) . . ?
C24 C25 C251 122.0(8) . . ?
C26 C25 C251 121.3(8) . . ?
C25 C26 C27 123.4(7) . . ?
C25 C26 H26A 118.3 . . ?
C27 C26 H26A 118.3 . . ?
C26 C27 C22 118.2(6) . . ?
C26 C27 C271 118.5(6) . . ?
C22 C27 C271 123.3(5) . . ?
C210 C28 C29 110.8(6) . . ?
C210 C28 C211 107.8(6) . . ?
C29 C28 C211 107.8(6) . . ?
C210 C28 C21 109.9(5) . . ?
C29 C28 C21 112.6(5) . . ?
C211 C28 C21 107.9(5) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C31 C32 119.9(5) . . ?
N3 C31 C38 121.8(5) . . ?
C32 C31 C38 118.3(5) . . ?
C37 C32 C33 118.7(5) . . ?
C37 C32 C31 121.5(5) . . ?
C33 C32 C31 119.7(5) . . ?
C34 C33 C32 119.7(5) . . ?
C34 C33 C331 118.7(5) . . ?
C32 C33 C331 121.5(5) . . ?
C33 C34 C35 122.1(6) . . ?
C33 C34 H34A 119.0 . . ?
C35 C34 H34A 119.0 . . ?
C36 C35 C34 117.5(6) . . ?
C36 C35 C351 120.7(7) . . ?
C34 C35 C351 121.7(7) . . ?
C37 C36 C35 121.7(6) . . ?
C37 C36 H36A 119.1 . . ?
C35 C36 H36A 119.1 . . ?
C36 C37 C32 120.2(5) . . ?
C36 C37 C371 118.1(5) . . ?
C32 C37 C371 121.7(5) . . ?
C310 C38 C39 111.0(5) . . ?
C310 C38 C311 107.7(5) . . ?
C39 C38 C311 107.9(5) . . ?
C310 C38 C31 113.2(5) . . ?
C39 C38 C31 108.8(5) . . ?
C311 C38 C31 108.1(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N4 C41 C42 120.6(5) . . ?
N4 C41 C51 116.1(4) . . ?
C42 C41 C51 123.2(5) . . ?
C43 C42 C41 120.8(6) . . ?
C43 C42 H42A 119.6 . . ?
C41 C42 H42A 119.6 . . ?
C42 C43 C44 118.7(6) . . ?
C42 C43 H43A 120.7 . . ?
C44 C43 H43A 120.7 . . ?
C45 C44 C43 118.1(6) . . ?
C45 C44 H44A 121.0 . . ?
C43 C44 H44A 121.0 . . ?
N4 C45 C44 123.9(5) . . ?
N4 C45 H45A 118.1 . . ?
C44 C45 H45A 118.1 . . ?
N5 C51 C52 120.2(5) . . ?
N5 C51 C41 117.1(4) . . ?
C52 C51 C41 122.5(5) . . ?
C53 C52 C51 120.2(6) . . ?
C53 C52 H52A 119.9 . . ?
C51 C52 H52A 119.9 . . ?
C52 C53 C54 118.8(6) . . ?
C52 C53 H53A 120.6 . . ?
C54 C53 H53A 120.6 . . ?
C53 C54 C55 119.2(6) . . ?
C53 C54 H54A 120.4 . . ?
C55 C54 H54A 120.4 . . ?
N5 C55 C54 122.1(6) . . ?
N5 C55 H55A 119.0 . . ?
C54 C55 H55A 119.0 . . ?
N6 C61 C71 116.1(4) . . ?
N6 C61 C62 120.6(5) . . ?
C71 C61 C62 123.4(5) . . ?
C63 C62 C61 120.5(6) . . ?
C63 C62 H62A 119.7 . . ?
C61 C62 H62A 119.7 . . ?
C62 C63 C64 119.4(6) . . ?
C62 C63 H63A 120.3 . . ?
C64 C63 H63A 120.3 . . ?
C65 C64 C63 117.6(6) . . ?
C65 C64 H64A 121.2 . . ?
C63 C64 H64A 121.2 . . ?
N6 C65 C64 124.6(6) . . ?
N6 C65 H65A 117.7 . . ?
C64 C65 H65A 117.7 . . ?
N7 C71 C72 119.1(5) . . ?
N7 C71 C61 115.4(4) . . ?
C72 C71 C61 125.5(5) . . ?
C73 C72 C71 121.9(6) . . ?
C73 C72 H72A 119.0 . . ?
C71 C72 H72A 119.0 . . ?
C72 C73 C74 118.6(6) . . ?
C72 C73 H73A 120.7 . . ?
C74 C73 H73A 120.7 . . ?
C75 C74 C73 118.2(6) . . ?
C75 C74 H74A 120.9 . . ?
C73 C74 H74A 120.9 . . ?
C74 C75 N7 125.4(5) . . ?
C74 C75 H75A 117.3 . . ?
N7 C75 H75A 117.3 . . ?
C13 C131 H13A 109.5 . . ?
C13 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C13 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C15 C151 H15A 109.5 . . ?
C15 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C15 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C17 C171 H17A 109.5 . . ?
C17 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C17 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C28 C210 H21A 109.5 . . ?
C28 C210 H21B 109.5 . . ?
H21A C210 H21B 109.5 . . ?
C28 C210 H21C 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C28 C211 H21D 109.5 . . ?
C28 C211 H21E 109.5 . . ?
H21D C211 H21E 109.5 . . ?
C28 C211 H21F 109.5 . . ?
H21D C211 H21F 109.5 . . ?
H21E C211 H21F 109.5 . . ?
C23 C231 H23A 109.5 . . ?
C23 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
C23 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
C25 C251 H25A 109.5 . . ?
C25 C251 H25B 109.5 . . ?
H25A C251 H25B 109.5 . . ?
C25 C251 H25C 109.5 . . ?
H25A C251 H25C 109.5 . . ?
H25B C251 H25C 109.5 . . ?
C27 C271 H27A 109.5 . . ?
C27 C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C27 C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
C38 C310 H31A 109.5 . . ?
C38 C310 H31B 109.5 . . ?
H31A C310 H31B 109.5 . . ?
C38 C310 H31C 109.5 . . ?
H31A C310 H31C 109.5 . . ?
H31B C310 H31C 109.5 . . ?
C38 C311 H31D 109.5 . . ?
C38 C311 H31E 109.5 . . ?
H31D C311 H31E 109.5 . . ?
C38 C311 H31F 109.5 . . ?
H31D C311 H31F 109.5 . . ?
H31E C311 H31F 109.5 . . ?
C33 C331 H33A 109.5 . . ?
C33 C331 H33B 109.5 . . ?
H33A C331 H33B 109.5 . . ?
C33 C331 H33C 109.5 . . ?
H33A C331 H33C 109.5 . . ?
H33B C331 H33C 109.5 . . ?
C35 C351 H35A 109.5 . . ?
C35 C351 H35B 109.5 . . ?
H35A C351 H35B 109.5 . . ?
C35 C351 H35C 109.5 . . ?
H35A C351 H35C 109.5 . . ?
H35B C351 H35C 109.5 . . ?
C37 C371 H37A 109.5 . . ?
C37 C371 H37B 109.5 . . ?
H37A C371 H37B 109.5 . . ?
C37 C371 H37C 109.5 . . ?
H37A C371 H37C 109.5 . . ?
H37B C371 H37C 109.5 . . ?
C18 C11A H11A 109.5 . . ?
C18 C11A H11B 109.5 . . ?
C18 C11A H11C 109.5 . . ?
C18 C11D H11D 109.5 . . ?
C18 C11D H11E 109.4 . . ?
C18 C11D H11F 109.5 . . ?
C18 C19B H19A 109.5 . . ?
C18 C19B H19B 109.5 . . ?
C18 C19B H19C 109.5 . . ?
C18 C11B H11G 109.5 . . ?
C18 C11B H11H 109.5 . . ?
H11G C11B H11H 109.5 . . ?
C18 C11B H11I 109.5 . . ?
H11G C11B H11I 109.5 . . ?
H11H C11B H11I 109.5 . . ?
C18 C11C H11J 109.5 . . ?
C18 C11C H11K 109.5 . . ?
H11J C11C H11K 109.5 . . ?
C18 C11C H11L 109.5 . . ?
H11J C11C H11L 109.5 . . ?
H11K C11C H11L 109.5 . . ?
C18 C19A H19G 109.5 . . ?
C18 C19A H19H 109.5 . . ?
H19G C19A H19H 109.5 . . ?
C18 C19A H19I 109.5 . . ?
H19G C19A H19I 109.5 . . ?
H19H C19A H19I 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        23.32
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.076

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.009 0.500 958 99 ' '
2 0.500 0.861 1.000 958 99 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_3-I-bipy
_database_code_depnum_ccdc_archive 'CCDC 1009352'
_audit_update_record             
;
2014-06-19 deposited with the CCDC.
2014-12-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H68 I N5 U'
_chemical_formula_sum            'C52 H68 I N5 U'
_chemical_formula_weight         1128.04

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   12.987(3)
_cell_length_b                   21.245(4)
_cell_length_c                   19.761(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.038(3)
_cell_angle_gamma                90.00
_cell_volume                     5410.9(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2240
_exptl_absorpt_coefficient_mu    3.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3489
_exptl_absorpt_correction_T_max  0.4318
_exptl_absorpt_process_details   'Twinabs (Bruker)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      183(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21176
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         23.27
_reflns_number_total             7764
_reflns_number_gt                6655
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0360P)²+2.6683P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7764
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0625
_refine_ls_wR_factor_gt          0.0604
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U U 0.182104(10) 0.132640(6) 0.249467(7) 0.02768(6) Uani 1 1 d . . .
I I 0.09467(3) 0.173188(19) 0.381070(16) 0.06673(11) Uani 1 1 d . . .
N1 N 0.2547(2) 0.03890(15) 0.25941(16) 0.0347(8) Uani 1 1 d . . .
N3 N 0.3303(3) 0.18407(16) 0.27139(17) 0.0397(8) Uani 1 1 d . . .
C31 C 0.4036(3) 0.22291(18) 0.2702(2) 0.0348(9) Uani 1 1 d . . .
N42 N 0.2115(2) 0.13974(15) 0.12368(16) 0.0334(8) Uani 1 1 d . . .
C12 C 0.3403(3) -0.04150(17) 0.2025(2) 0.0333(9) Uani 1 1 d . . .
N41 N 0.1237(3) 0.23550(16) 0.18478(17) 0.0393(8) Uani 1 1 d . . .
C15 C 0.4052(3) -0.0785(2) 0.0771(2) 0.0423(11) Uani 1 1 d . . .
C410 C 0.2551(3) 0.0906(2) 0.0948(2) 0.0415(10) Uani 1 1 d . . .
H41A H 0.2744 0.0547 0.1221 0.050 Uiso 1 1 calc R . .
C23 C -0.1502(3) 0.1992(2) 0.1404(2) 0.0512(12) Uani 1 1 d . . .
C27 C -0.0764(3) 0.1415(2) 0.0520(2) 0.0418(11) Uani 1 1 d . . .
C36 C 0.3438(4) 0.3637(2) 0.1531(3) 0.0634(15) Uani 1 1 d . . .
H36A H 0.3115 0.4037 0.1539 0.076 Uiso 1 1 calc R . .
C37 C 0.3531(3) 0.3268(2) 0.2121(2) 0.0449(11) Uani 1 1 d . . .
C13 C 0.4390(3) -0.02442(18) 0.1863(2) 0.0361(9) Uani 1 1 d . . .
C46 C 0.1849(3) 0.1909(2) 0.0850(2) 0.0383(10) Uani 1 1 d . . .
C32 C 0.4011(3) 0.26769(19) 0.2102(2) 0.0351(9) Uani 1 1 d . . .
C47 C 0.2028(4) 0.1933(2) 0.0172(2) 0.0531(12) Uani 1 1 d . . .
H47A H 0.1848 0.2298 -0.0094 0.064 Uiso 1 1 calc R . .
C41 C 0.0794(3) 0.2818(2) 0.2174(2) 0.0487(11) Uani 1 1 d . . .
H41B H 0.0725 0.2767 0.2644 0.058 Uiso 1 1 calc R . .
C48 C 0.2469(4) 0.1423(3) -0.0111(2) 0.0591(14) Uani 1 1 d . . .
H48A H 0.2593 0.1434 -0.0575 0.071 Uiso 1 1 calc R . .
C231 C -0.1723(4) 0.2065(3) 0.2135(3) 0.0707(16) Uani 1 1 d . . .
H23A H -0.1127 0.1913 0.2444 0.106 Uiso 1 1 calc R . .
H23B H -0.2340 0.1820 0.2205 0.106 Uiso 1 1 calc R . .
H23C H -0.1845 0.2510 0.2229 0.106 Uiso 1 1 calc R . .
C42 C 0.0439(4) 0.3364(2) 0.1852(3) 0.0643(15) Uani 1 1 d . . .
H42A H 0.0133 0.3685 0.2096 0.077 Uiso 1 1 calc R . .
C17 C 0.2755(3) -0.0784(2) 0.1561(2) 0.0399(10) Uani 1 1 d . . .
C310 C 0.5798(3) 0.2717(2) 0.3132(2) 0.0534(12) Uani 1 1 d . . .
H31A H 0.6051 0.2594 0.2704 0.080 Uiso 1 1 calc R . .
H31B H 0.6373 0.2705 0.3503 0.080 Uiso 1 1 calc R . .
H31C H 0.5513 0.3144 0.3089 0.080 Uiso 1 1 calc R . .
C38 C 0.4952(3) 0.2260(2) 0.3290(2) 0.0429(11) Uani 1 1 d . . .
C26 C -0.1037(4) 0.1910(2) 0.0075(2) 0.0537(13) Uani 1 1 d . . .
H26A H -0.0865 0.1886 -0.0378 0.064 Uiso 1 1 calc R . .
C39 C 0.5405(4) 0.1598(2) 0.3399(3) 0.0697(16) Uani 1 1 d . . .
H39A H 0.5751 0.1479 0.3004 0.105 Uiso 1 1 calc R . .
H39B H 0.4846 0.1299 0.3451 0.105 Uiso 1 1 calc R . .
H39C H 0.5908 0.1593 0.3811 0.105 Uiso 1 1 calc R . .
C16 C 0.3086(3) -0.0953(2) 0.0942(2) 0.0431(10) Uani 1 1 d . . .
H16A H 0.2634 -0.1192 0.0626 0.052 Uiso 1 1 calc R . .
C44 C 0.0996(4) 0.2977(2) 0.0835(3) 0.0570(13) Uani 1 1 d . . .
H44A H 0.1074 0.3026 0.0366 0.068 Uiso 1 1 calc R . .
C45 C 0.1350(3) 0.24359(19) 0.1186(2) 0.0397(10) Uani 1 1 d . . .
C34 C 0.4264(4) 0.2865(3) 0.0939(2) 0.0643(15) Uani 1 1 d . . .
H34A H 0.4513 0.2722 0.0533 0.077 Uiso 1 1 calc R . .
C18 C 0.3116(3) -0.05039(19) 0.3334(2) 0.0394(10) Uani 1 1 d . . .
C371 C 0.3133(4) 0.3514(2) 0.2756(3) 0.0601(13) Uani 1 1 d . . .
H37A H 0.2816 0.3168 0.2986 0.090 Uiso 1 1 calc R . .
H37B H 0.2613 0.3842 0.2632 0.090 Uiso 1 1 calc R . .
H37C H 0.3710 0.3691 0.3064 0.090 Uiso 1 1 calc R . .
C24 C -0.1794(4) 0.2460(2) 0.0933(3) 0.0622(14) Uani 1 1 d . . .
H24A H -0.2175 0.2810 0.1070 0.075 Uiso 1 1 calc R . .
C11 C 0.2992(3) -0.01403(18) 0.2651(2) 0.0331(9) Uani 1 1 d . . .
C111 C 0.3796(4) -0.0115(3) 0.3863(2) 0.0683(15) Uani 1 1 d . . .
H11A H 0.3509 0.0310 0.3881 0.103 Uiso 1 1 calc R . .
H11B H 0.4501 -0.0091 0.3736 0.103 Uiso 1 1 calc R . .
H11C H 0.3816 -0.0315 0.4311 0.103 Uiso 1 1 calc R . .
C271 C -0.0234(4) 0.0847(2) 0.0261(2) 0.0541(12) Uani 1 1 d . . .
H27A H 0.0269 0.0678 0.0627 0.081 Uiso 1 1 calc R . .
H27B H 0.0127 0.0970 -0.0126 0.081 Uiso 1 1 calc R . .
H27C H -0.0753 0.0524 0.0115 0.081 Uiso 1 1 calc R . .
C171 C 0.1698(4) -0.0994(3) 0.1726(3) 0.0692(15) Uani 1 1 d . . .
H17A H 0.1437 -0.0691 0.2037 0.104 Uiso 1 1 calc R . .
H17B H 0.1758 -0.1410 0.1942 0.104 Uiso 1 1 calc R . .
H17C H 0.1217 -0.1017 0.1304 0.104 Uiso 1 1 calc R . .
C49 C 0.2730(3) 0.0898(2) 0.0277(2) 0.0496(12) Uani 1 1 d . . .
H49A H 0.3026 0.0540 0.0088 0.059 Uiso 1 1 calc R . .
C33 C 0.4390(3) 0.2479(2) 0.1506(2) 0.0466(11) Uani 1 1 d . . .
C151 C 0.4387(4) -0.0991(3) 0.0103(2) 0.0596(13) Uani 1 1 d . . .
H15A H 0.3850 -0.1259 -0.0140 0.089 Uiso 1 1 calc R . .
H15B H 0.5038 -0.1227 0.0188 0.089 Uiso 1 1 calc R . .
H15C H 0.4492 -0.0619 -0.0176 0.089 Uiso 1 1 calc R . .
C14 C 0.4689(3) -0.0430(2) 0.1244(2) 0.0434(11) Uani 1 1 d . . .
H14A H 0.5357 -0.0311 0.1138 0.052 Uiso 1 1 calc R . .
C251 C -0.1855(5) 0.2978(3) -0.0224(3) 0.100(2) Uani 1 1 d . . .
H25A H -0.2530 0.3148 -0.0142 0.149 Uiso 1 1 calc R . .
H25B H -0.1898 0.2822 -0.0693 0.149 Uiso 1 1 calc R . .
H25C H -0.1329 0.3311 -0.0155 0.149 Uiso 1 1 calc R . .
C43 C 0.0532(5) 0.3437(2) 0.1178(3) 0.0713(16) Uani 1 1 d . . .
H43A H 0.0276 0.3807 0.0945 0.086 Uiso 1 1 calc R . .
C110 C 0.3603(4) -0.1150(2) 0.3273(2) 0.0544(13) Uani 1 1 d . . .
H11D H 0.3157 -0.1404 0.2942 0.082 Uiso 1 1 calc R . .
H11E H 0.3678 -0.1359 0.3718 0.082 Uiso 1 1 calc R . .
H11F H 0.4287 -0.1102 0.3118 0.082 Uiso 1 1 calc R . .
C25 C -0.1553(4) 0.2438(2) 0.0272(3) 0.0635(15) Uani 1 1 d . . .
C131 C 0.5116(4) 0.0147(2) 0.2352(3) 0.0578(13) Uani 1 1 d . . .
H13A H 0.4727 0.0490 0.2533 0.087 Uiso 1 1 calc R . .
H13B H 0.5668 0.0322 0.2112 0.087 Uiso 1 1 calc R . .
H13C H 0.5424 -0.0120 0.2729 0.087 Uiso 1 1 calc R . .
C19 C 0.2041(4) -0.0574(3) 0.3568(3) 0.0633(14) Uani 1 1 d . . .
H19A H 0.1731 -0.0157 0.3605 0.095 Uiso 1 1 calc R . .
H19B H 0.2107 -0.0783 0.4013 0.095 Uiso 1 1 calc R . .
H19C H 0.1599 -0.0828 0.3235 0.095 Uiso 1 1 calc R . .
N2 N 0.0276(2) 0.09874(16) 0.20313(16) 0.0383(8) Uani 1 1 d . . .
C22 C -0.0989(3) 0.1456(2) 0.1192(2) 0.0431(11) Uani 1 1 d . . .
C21 C -0.0620(3) 0.0950(2) 0.1707(2) 0.0377(10) Uani 1 1 d . . .
C28 C -0.1349(3) 0.0386(2) 0.1811(2) 0.0526(12) Uani 1 1 d . . .
C311 C 0.4529(4) 0.2463(3) 0.3941(2) 0.0694(16) Uani 1 1 d . . .
H31D H 0.3916 0.2210 0.4003 0.104 Uiso 1 1 calc R . .
H31E H 0.4337 0.2909 0.3908 0.104 Uiso 1 1 calc R . .
H31F H 0.5062 0.2400 0.4331 0.104 Uiso 1 1 calc R . .
C331 C 0.4916(4) 0.1854(2) 0.1472(3) 0.0661(15) Uani 1 1 d . . .
H33A H 0.4620 0.1554 0.1772 0.099 Uiso 1 1 calc R . .
H33B H 0.5661 0.1902 0.1619 0.099 Uiso 1 1 calc R . .
H33C H 0.4812 0.1697 0.1002 0.099 Uiso 1 1 calc R . .
C35 C 0.3797(5) 0.3441(3) 0.0935(3) 0.0694(17) Uani 1 1 d . . .
C211 C -0.2366(4) 0.0423(3) 0.1342(3) 0.0802(18) Uani 1 1 d . . .
H21A H -0.2226 0.0410 0.0866 0.120 Uiso 1 1 calc R . .
H21B H -0.2723 0.0816 0.1426 0.120 Uiso 1 1 calc R . .
H21C H -0.2807 0.0065 0.1431 0.120 Uiso 1 1 calc R . .
C210 C -0.0797(5) -0.0227(3) 0.1666(4) 0.096(2) Uani 1 1 d . . .
H21D H -0.0116 -0.0241 0.1942 0.144 Uiso 1 1 calc R . .
H21E H -0.0706 -0.0246 0.1182 0.144 Uiso 1 1 calc R . .
H21F H -0.1215 -0.0586 0.1782 0.144 Uiso 1 1 calc R . .
C351 C 0.3664(6) 0.3862(3) 0.0303(3) 0.112(3) Uani 1 1 d . . .
H35A H 0.3596 0.4301 0.0442 0.168 Uiso 1 1 calc R . .
H35B H 0.3040 0.3735 0.0005 0.168 Uiso 1 1 calc R . .
H35C H 0.4272 0.3819 0.0057 0.168 Uiso 1 1 calc R . .
C29 C -0.1581(6) 0.0389(4) 0.2542(3) 0.105(3) Uani 1 1 d . . .
H29A H -0.0928 0.0399 0.2849 0.158 Uiso 1 1 calc R . .
H29B H -0.1968 0.0007 0.2630 0.158 Uiso 1 1 calc R . .
H29C H -0.1996 0.0760 0.2621 0.158 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U N1 2.202(3) . ?
U N3 2.209(3) . ?
U N2 2.221(3) . ?
U N42 2.565(3) . ?
U N41 2.597(3) . ?
U I 3.0851(6) . ?
N1 C11 1.263(5) . ?
N3 C31 1.262(5) . ?
C31 C32 1.518(6) . ?
C31 C38 1.558(6) . ?
N42 C410 1.347(5) . ?
N42 C46 1.350(5) . ?
C12 C17 1.405(6) . ?
C12 C13 1.407(6) . ?
C12 C11 1.522(5) . ?
N41 C41 1.344(5) . ?
N41 C45 1.345(5) . ?
C15 C16 1.386(6) . ?
C15 C14 1.391(6) . ?
C15 C151 1.506(6) . ?
C410 C49 1.374(6) . ?
C410 H41A 0.9500 . ?
C23 C24 1.384(7) . ?
C23 C22 1.409(6) . ?
C23 C231 1.514(7) . ?
C27 C26 1.388(6) . ?
C27 C22 1.398(6) . ?
C27 C271 1.509(6) . ?
C36 C35 1.382(8) . ?
C36 C37 1.398(7) . ?
C36 H36A 0.9500 . ?
C37 C32 1.405(6) . ?
C37 C371 1.508(7) . ?
C13 C14 1.385(6) . ?
C13 C131 1.514(6) . ?
C46 C47 1.389(6) . ?
C46 C45 1.489(6) . ?
C32 C33 1.396(6) . ?
C47 C48 1.376(7) . ?
C47 H47A 0.9500 . ?
C41 C42 1.374(7) . ?
C41 H41B 0.9500 . ?
C48 C49 1.371(7) . ?
C48 H48A 0.9500 . ?
C231 H23A 0.9800 . ?
C231 H23B 0.9800 . ?
C231 H23C 0.9800 . ?
C42 C43 1.361(8) . ?
C42 H42A 0.9500 . ?
C17 C16 1.392(6) . ?
C17 C171 1.516(6) . ?
C310 C38 1.526(6) . ?
C310 H31A 0.9800 . ?
C310 H31B 0.9800 . ?
C310 H31C 0.9800 . ?
C38 C311 1.522(7) . ?
C38 C39 1.529(6) . ?
C26 C25 1.388(7) . ?
C26 H26A 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C16 H16A 0.9500 . ?
C44 C43 1.370(8) . ?
C44 C45 1.392(6) . ?
C44 H44A 0.9500 . ?
C34 C35 1.366(8) . ?
C34 C33 1.382(7) . ?
C34 H34A 0.9500 . ?
C18 C110 1.522(6) . ?
C18 C111 1.526(6) . ?
C18 C19 1.530(6) . ?
C18 C11 1.547(6) . ?
C371 H37A 0.9800 . ?
C371 H37B 0.9800 . ?
C371 H37C 0.9800 . ?
C24 C25 1.381(8) . ?
C24 H24A 0.9500 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C271 H27A 0.9800 . ?
C271 H27B 0.9800 . ?
C271 H27C 0.9800 . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C49 H49A 0.9500 . ?
C33 C331 1.499(7) . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C14 H14A 0.9500 . ?
C251 C25 1.528(7) . ?
C251 H25A 0.9800 . ?
C251 H25B 0.9800 . ?
C251 H25C 0.9800 . ?
C43 H43A 0.9500 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N2 C21 1.261(5) . ?
C22 C21 1.516(6) . ?
C21 C28 1.556(6) . ?
C28 C29 1.511(7) . ?
C28 C211 1.521(7) . ?
C28 C210 1.530(7) . ?
C311 H31D 0.9800 . ?
C311 H31E 0.9800 . ?
C311 H31F 0.9800 . ?
C331 H33A 0.9800 . ?
C331 H33B 0.9800 . ?
C331 H33C 0.9800 . ?
C35 C351 1.529(8) . ?
C211 H21A 0.9800 . ?
C211 H21B 0.9800 . ?
C211 H21C 0.9800 . ?
C210 H21D 0.9800 . ?
C210 H21E 0.9800 . ?
C210 H21F 0.9800 . ?
C351 H35A 0.9800 . ?
C351 H35B 0.9800 . ?
C351 H35C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 U N3 94.39(12) . . ?
N1 U N2 95.68(12) . . ?
N3 U N2 164.25(13) . . ?
N1 U N42 91.52(11) . . ?
N3 U N42 86.06(11) . . ?
N2 U N42 81.60(11) . . ?
N1 U N41 154.27(11) . . ?
N3 U N41 82.83(11) . . ?
N2 U N41 82.84(11) . . ?
N42 U N41 62.80(10) . . ?
N1 U I 112.04(8) . . ?
N3 U I 95.65(9) . . ?
N2 U I 91.77(8) . . ?
N42 U I 156.11(7) . . ?
N41 U I 93.70(8) . . ?
C11 N1 U 178.2(3) . . ?
C31 N3 U 163.9(3) . . ?
N3 C31 C32 118.7(3) . . ?
N3 C31 C38 121.5(4) . . ?
C32 C31 C38 119.8(3) . . ?
C410 N42 C46 118.5(4) . . ?
C410 N42 U 119.0(3) . . ?
C46 N42 U 122.5(3) . . ?
C17 C12 C13 119.0(4) . . ?
C17 C12 C11 120.2(3) . . ?
C13 C12 C11 120.5(3) . . ?
C41 N41 C45 118.5(4) . . ?
C41 N41 U 119.8(3) . . ?
C45 N41 U 121.7(3) . . ?
C16 C15 C14 117.2(4) . . ?
C16 C15 C151 120.5(4) . . ?
C14 C15 C151 122.3(4) . . ?
N42 C410 C49 123.2(4) . . ?
N42 C410 H41A 118.4 . . ?
C49 C410 H41A 118.4 . . ?
C24 C23 C22 118.8(5) . . ?
C24 C23 C231 120.0(5) . . ?
C22 C23 C231 121.2(5) . . ?
C26 C27 C22 119.2(4) . . ?
C26 C27 C271 118.9(4) . . ?
C22 C27 C271 122.0(4) . . ?
C35 C36 C37 122.6(5) . . ?
C35 C36 H36A 118.7 . . ?
C37 C36 H36A 118.7 . . ?
C36 C37 C32 118.2(5) . . ?
C36 C37 C371 119.9(5) . . ?
C32 C37 C371 122.0(4) . . ?
C14 C13 C12 119.3(4) . . ?
C14 C13 C131 120.1(4) . . ?
C12 C13 C131 120.6(4) . . ?
N42 C46 C47 120.9(4) . . ?
N42 C46 C45 116.7(4) . . ?
C47 C46 C45 122.5(4) . . ?
C33 C32 C37 119.6(4) . . ?
C33 C32 C31 119.7(4) . . ?
C37 C32 C31 120.5(4) . . ?
C48 C47 C46 119.4(4) . . ?
C48 C47 H47A 120.3 . . ?
C46 C47 H47A 120.3 . . ?
N41 C41 C42 122.4(5) . . ?
N41 C41 H41B 118.8 . . ?
C42 C41 H41B 118.8 . . ?
C49 C48 C47 119.9(4) . . ?
C49 C48 H48A 120.0 . . ?
C47 C48 H48A 120.0 . . ?
C23 C231 H23A 109.5 . . ?
C23 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
C23 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
C43 C42 C41 118.9(5) . . ?
C43 C42 H42A 120.5 . . ?
C41 C42 H42A 120.5 . . ?
C16 C17 C12 119.5(4) . . ?
C16 C17 C171 119.8(4) . . ?
C12 C17 C171 120.7(4) . . ?
C38 C310 H31A 109.5 . . ?
C38 C310 H31B 109.5 . . ?
H31A C310 H31B 109.5 . . ?
C38 C310 H31C 109.5 . . ?
H31A C310 H31C 109.5 . . ?
H31B C310 H31C 109.5 . . ?
C311 C38 C310 109.6(4) . . ?
C311 C38 C39 108.3(4) . . ?
C310 C38 C39 109.8(4) . . ?
C311 C38 C31 108.7(4) . . ?
C310 C38 C31 112.2(4) . . ?
C39 C38 C31 108.2(3) . . ?
C27 C26 C25 122.0(5) . . ?
C27 C26 H26A 119.0 . . ?
C25 C26 H26A 119.0 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C15 C16 C17 122.3(4) . . ?
C15 C16 H16A 118.9 . . ?
C17 C16 H16A 118.9 . . ?
C43 C44 C45 118.7(5) . . ?
C43 C44 H44A 120.7 . . ?
C45 C44 H44A 120.7 . . ?
N41 C45 C44 121.5(4) . . ?
N41 C45 C46 116.3(3) . . ?
C44 C45 C46 122.2(4) . . ?
C35 C34 C33 122.9(5) . . ?
C35 C34 H34A 118.5 . . ?
C33 C34 H34A 118.5 . . ?
C110 C18 C111 109.4(4) . . ?
C110 C18 C19 109.9(4) . . ?
C111 C18 C19 108.6(4) . . ?
C110 C18 C11 112.3(3) . . ?
C111 C18 C11 108.5(3) . . ?
C19 C18 C11 108.1(3) . . ?
C37 C371 H37A 109.5 . . ?
C37 C371 H37B 109.5 . . ?
H37A C371 H37B 109.5 . . ?
C37 C371 H37C 109.5 . . ?
H37A C371 H37C 109.5 . . ?
H37B C371 H37C 109.5 . . ?
C25 C24 C23 122.4(5) . . ?
C25 C24 H24A 118.8 . . ?
C23 C24 H24A 118.8 . . ?
N1 C11 C12 118.1(3) . . ?
N1 C11 C18 121.3(4) . . ?
C12 C11 C18 120.6(3) . . ?
C18 C111 H11A 109.5 . . ?
C18 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C18 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C27 C271 H27A 109.5 . . ?
C27 C271 H27B 109.5 . . ?
H27A C271 H27B 109.5 . . ?
C27 C271 H27C 109.5 . . ?
H27A C271 H27C 109.5 . . ?
H27B C271 H27C 109.5 . . ?
C17 C171 H17A 109.5 . . ?
C17 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
C17 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
C48 C49 C410 118.1(4) . . ?
C48 C49 H49A 121.0 . . ?
C410 C49 H49A 121.0 . . ?
C34 C33 C32 119.2(5) . . ?
C34 C33 C331 119.9(5) . . ?
C32 C33 C331 120.9(4) . . ?
C15 C151 H15A 109.5 . . ?
C15 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
C15 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
C13 C14 C15 122.6(4) . . ?
C13 C14 H14A 118.7 . . ?
C15 C14 H14A 118.7 . . ?
C25 C251 H25A 109.5 . . ?
C25 C251 H25B 109.5 . . ?
H25A C251 H25B 109.5 . . ?
C25 C251 H25C 109.5 . . ?
H25A C251 H25C 109.5 . . ?
H25B C251 H25C 109.5 . . ?
C42 C43 C44 120.0(5) . . ?
C42 C43 H43A 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C18 C110 H11D 109.5 . . ?
C18 C110 H11E 109.5 . . ?
H11D C110 H11E 109.5 . . ?
C18 C110 H11F 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C24 C25 C26 117.8(5) . . ?
C24 C25 C251 120.8(5) . . ?
C26 C25 C251 121.5(6) . . ?
C13 C131 H13A 109.5 . . ?
C13 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C13 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 N2 U 164.0(3) . . ?
C27 C22 C23 119.6(4) . . ?
C27 C22 C21 120.5(4) . . ?
C23 C22 C21 119.7(4) . . ?
N2 C21 C22 119.5(4) . . ?
N2 C21 C28 121.3(4) . . ?
C22 C21 C28 119.2(3) . . ?
C29 C28 C211 108.8(5) . . ?
C29 C28 C210 109.6(5) . . ?
C211 C28 C210 108.8(5) . . ?
C29 C28 C21 108.7(4) . . ?
C211 C28 C21 112.1(4) . . ?
C210 C28 C21 108.9(4) . . ?
C38 C311 H31D 109.5 . . ?
C38 C311 H31E 109.5 . . ?
H31D C311 H31E 109.5 . . ?
C38 C311 H31F 109.5 . . ?
H31D C311 H31F 109.5 . . ?
H31E C311 H31F 109.5 . . ?
C33 C331 H33A 109.5 . . ?
C33 C331 H33B 109.5 . . ?
H33A C331 H33B 109.5 . . ?
C33 C331 H33C 109.5 . . ?
H33A C331 H33C 109.5 . . ?
H33B C331 H33C 109.5 . . ?
C34 C35 C36 117.5(5) . . ?
C34 C35 C351 122.2(6) . . ?
C36 C35 C351 120.3(7) . . ?
C28 C211 H21A 109.5 . . ?
C28 C211 H21B 109.5 . . ?
H21A C211 H21B 109.5 . . ?
C28 C211 H21C 109.5 . . ?
H21A C211 H21C 109.5 . . ?
H21B C211 H21C 109.5 . . ?
C28 C210 H21D 109.5 . . ?
C28 C210 H21E 109.5 . . ?
H21D C210 H21E 109.5 . . ?
C28 C210 H21F 109.5 . . ?
H21D C210 H21F 109.5 . . ?
H21E C210 H21F 109.5 . . ?
C35 C351 H35A 109.5 . . ?
C35 C351 H35B 109.5 . . ?
H35A C351 H35B 109.5 . . ?
C35 C351 H35C 109.5 . . ?
H35A C351 H35C 109.5 . . ?
H35B C351 H35C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        23.27
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.074

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 218 24 ' '
2 0.000 0.000 0.500 218 24 ' '
3 0.057 0.334 0.376 14 1 ' '
4 0.057 0.166 0.876 14 1 ' '
5 0.943 0.834 0.124 14 1 ' '
6 0.943 0.666 0.624 14 1 ' '
_platon_squeeze_details          
;
;


#===END
