Supplementary Material (ESI) for Chemical Communications
This journal is (C) The Royal Society of Chemistry 2001

data_global

_journal_coden_Cambridge      182

loop_
_publ_author_name
'Burns, Carol'
'Kiplinger, Jacqueline L.'
'Morris, David E.'
'Scott, Brian L.'
_chemical_name_systematic 
; 
? 
; 

_publ_requested_journal   'ChemComm'

#Compound 2

_publ_contact_author      'Carol J. Burns'
_publ_contact_author_address
;
Carol J. Burns
MS J515
Los Alamos National Laboratory
Los Alamos, New Mexico  87545
USA
;

_publ_contact_author_email  'cjb@lanl.gov'

_publ_section_title
;
Enhancing the reactivity of uranium(VI) organoimido complexes with 
diazoalkanes
;
data_ccd492

_database_code_CSD	172876

_audit_creation_method            SHELXL-97 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C51 H69 N3 U' 
_chemical_formula_weight          962.12 

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    'P 21/n' 

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                    12.407(4) 
_cell_length_b                    29.634(7) 
_cell_length_c                    12.836(4) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  103.484(5) 
_cell_angle_gamma                 90.00 
_cell_volume                      4590(2) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     203(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        irregular 
_exptl_crystal_colour             dark 
_exptl_crystal_size_max           0.24 
_exptl_crystal_size_mid           0.16 
_exptl_crystal_size_min           0.12 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.392 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1952 
_exptl_absorpt_coefficient_mu     3.572 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.4810 
_exptl_absorpt_correction_T_max   0.6738 
_exptl_absorpt_process_details    'SADABS (Sheldrick, 1996)' 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       203(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker P4/CCD' 
_diffrn_measurement_method        '\f scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         '< 2' 
_diffrn_reflns_number             19126 
_diffrn_reflns_av_R_equivalents   0.0661 
_diffrn_reflns_av_sigmaI/netI     0.0769 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -30 
_diffrn_reflns_limit_k_max        35 
_diffrn_reflns_limit_l_min        -15 
_diffrn_reflns_limit_l_max        11 
_diffrn_reflns_theta_min          1.77 
_diffrn_reflns_theta_max          25.35 
_reflns_number_total              8100 
_reflns_number_gt                 6237 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Bruker SMART 4.210' 
_computing_cell_refinement        'Bruker SAINT 4.05' 
_computing_data_reduction         'Bruker SAINT 4.05' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SHELXTL/NT 5.10' 
_computing_publication_material   'SHELXTL/NT 5.10' 

_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ 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/[\s^2^(Fo^2^)+(0.0437P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     noref 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          8100 
_refine_ls_number_parameters      496 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0872 
_refine_ls_R_factor_gt            0.0585 
_refine_ls_wR_factor_ref          0.1156 
_refine_ls_wR_factor_gt           0.1092 
_refine_ls_goodness_of_fit_ref    1.233 
_refine_ls_restrained_S_all       1.233 
_refine_ls_shift/su_max           0.002 
_refine_ls_shift/su_mean          0.000 

loop_ 
_atom_site_label 
_atom_site_type_symbol 
_atom_site_fract_x 
_atom_site_fract_y 
_atom_site_fract_z 
_atom_site_U_iso_or_equiv 
_atom_site_adp_type 
_atom_site_occupancy 
_atom_site_symmetry_multiplicity 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
U1 U 0.14428(2) 0.108689(10) 0.78270(2) 0.02150(10) Uani 1 1 d . . . 
N1 N 0.2432(5) 0.1493(2) 0.7179(5) 0.0243(15) Uani 1 1 d . . . 
N2 N 0.3359(5) 0.1646(2) 0.6993(5) 0.0319(17) Uani 1 1 d . . . 
N3 N 0.0048(4) 0.1032(2) 0.6700(4) 0.0217(14) Uani 1 1 d . . . 
C1 C 0.2863(6) 0.0536(3) 0.7045(6) 0.0267(18) Uani 1 1 d . . . 
C2 C 0.3443(6) 0.0599(3) 0.8142(6) 0.030(2) Uani 1 1 d . . . 
C3 C 0.2872(6) 0.0363(3) 0.8794(6) 0.0282(19) Uani 1 1 d . . . 
C4 C 0.1945(6) 0.0153(3) 0.8127(6) 0.0296(19) Uani 1 1 d . . . 
C5 C 0.1929(6) 0.0257(3) 0.7058(6) 0.0254(18) Uani 1 1 d . . . 
C6 C 0.3284(6) 0.0652(3) 0.6075(6) 0.034(2) Uani 1 1 d . . . 
H6A H 0.3916 0.0847 0.6278 0.052 Uiso 1 1 calc R . . 
H6B H 0.2711 0.0802 0.5560 0.052 Uiso 1 1 calc R . . 
H6C H 0.3495 0.0381 0.5765 0.052 Uiso 1 1 calc R . . 
C7 C 0.4554(6) 0.0843(3) 0.8499(7) 0.039(2) Uani 1 1 d . . . 
H7A H 0.4755 0.0974 0.7886 0.058 Uiso 1 1 calc R . . 
H7B H 0.5114 0.0632 0.8836 0.058 Uiso 1 1 calc R . . 
H7C H 0.4491 0.1077 0.8999 0.058 Uiso 1 1 calc R . . 
C8 C 0.3308(7) 0.0248(3) 0.9955(6) 0.042(2) Uani 1 1 d . . . 
H8A H 0.2749 0.0089 1.0214 0.063 Uiso 1 1 calc R . . 
H8B H 0.3499 0.0521 1.0359 0.063 Uiso 1 1 calc R . . 
H8C H 0.3954 0.0062 1.0033 0.063 Uiso 1 1 calc R . . 
C9 C 0.1318(7) -0.0225(3) 0.8523(7) 0.041(2) Uani 1 1 d . . . 
H9A H 0.0717 -0.0323 0.7952 0.061 Uiso 1 1 calc R . . 
H9B H 0.1029 -0.0118 0.9110 0.061 Uiso 1 1 calc R . . 
H9C H 0.1811 -0.0474 0.8759 0.061 Uiso 1 1 calc R . . 
C10 C 0.1155(6) 0.0058(3) 0.6082(6) 0.0318(19) Uani 1 1 d . . . 
H10A H 0.1309 0.0187 0.5447 0.048 Uiso 1 1 calc R . . 
H10B H 0.0402 0.0122 0.6104 0.048 Uiso 1 1 calc R . . 
H10C H 0.1261 -0.0263 0.6075 0.048 Uiso 1 1 calc R . . 
C11 C 0.2044(6) 0.1822(3) 0.9223(6) 0.031(2) Uani 1 1 d . . . 
C12 C 0.2115(6) 0.1444(3) 0.9903(5) 0.0289(19) Uani 1 1 d . . . 
C13 C 0.1020(6) 0.1277(3) 0.9829(6) 0.0286(18) Uani 1 1 d . . . 
C14 C 0.0280(6) 0.1564(3) 0.9113(6) 0.0250(18) Uani 1 1 d . . . 
C15 C 0.0905(6) 0.1892(3) 0.8714(6) 0.0289(19) Uani 1 1 d . . . 
C16 C 0.2963(7) 0.2131(3) 0.9183(7) 0.042(2) Uani 1 1 d . . . 
H16A H 0.3648 0.2005 0.9582 0.063 Uiso 1 1 calc R . . 
H16B H 0.2838 0.2417 0.9490 0.063 Uiso 1 1 calc R . . 
H16C H 0.3003 0.2175 0.8452 0.063 Uiso 1 1 calc R . . 
C17 C 0.3135(7) 0.1321(3) 1.0726(7) 0.048(3) Uani 1 1 d . . . 
H17A H 0.2996 0.1054 1.1098 0.072 Uiso 1 1 calc R . . 
H17B H 0.3334 0.1564 1.1228 0.072 Uiso 1 1 calc R . . 
H17C H 0.3731 0.1265 1.0382 0.072 Uiso 1 1 calc R . . 
C18 C 0.0711(7) 0.0911(3) 1.0520(7) 0.045(2) Uani 1 1 d . . . 
H18A H 0.1372 0.0770 1.0927 0.067 Uiso 1 1 calc R . . 
H18B H 0.0258 0.0691 1.0074 0.067 Uiso 1 1 calc R . . 
H18C H 0.0307 0.1041 1.1000 0.067 Uiso 1 1 calc R . . 
C19 C -0.0959(7) 0.1577(3) 0.8931(8) 0.048(3) Uani 1 1 d . . . 
H19A H -0.1252 0.1802 0.8403 0.073 Uiso 1 1 calc R . . 
H19B H -0.1159 0.1649 0.9590 0.073 Uiso 1 1 calc R . . 
H19C H -0.1260 0.1287 0.8683 0.073 Uiso 1 1 calc R . . 
C20 C 0.0420(8) 0.2295(3) 0.8074(7) 0.048(3) Uani 1 1 d . . . 
H20A H -0.0366 0.2256 0.7826 0.073 Uiso 1 1 calc R . . 
H20B H 0.0748 0.2329 0.7471 0.073 Uiso 1 1 calc R . . 
H20C H 0.0567 0.2560 0.8515 0.073 Uiso 1 1 calc R . . 
C21 C 0.3544(6) 0.1996(3) 0.6435(6) 0.0302(19) Uani 1 1 d . . . 
C22 C 0.4713(6) 0.2069(3) 0.6356(6) 0.0285(19) Uani 1 1 d . . . 
C23 C 0.5464(6) 0.1728(3) 0.6450(6) 0.034(2) Uani 1 1 d . . . 
H23 H 0.5242 0.1436 0.6565 0.041 Uiso 1 1 calc R . . 
C24 C 0.6551(7) 0.1800(3) 0.6378(6) 0.039(2) Uani 1 1 d . . . 
H24 H 0.7039 0.1558 0.6434 0.047 Uiso 1 1 calc R . . 
C25 C 0.6905(7) 0.2226(3) 0.6227(6) 0.041(2) Uani 1 1 d . . . 
H25 H 0.7633 0.2277 0.6182 0.050 Uiso 1 1 calc R . . 
C26 C 0.6160(7) 0.2582(3) 0.6141(6) 0.040(2) Uani 1 1 d . . . 
H26 H 0.6393 0.2874 0.6051 0.048 Uiso 1 1 calc R . . 
C27 C 0.5069(6) 0.2502(3) 0.6189(6) 0.034(2) Uani 1 1 d . . . 
H27 H 0.4571 0.2742 0.6108 0.041 Uiso 1 1 calc R . . 
C28 C 0.2701(6) 0.2327(3) 0.5830(6) 0.0272(18) Uani 1 1 d . . . 
C29 C 0.2482(6) 0.2336(3) 0.4718(6) 0.036(2) Uani 1 1 d . . . 
H29 H 0.2821 0.2125 0.4362 0.044 Uiso 1 1 calc R . . 
C30 C 0.1778(7) 0.2650(4) 0.4133(7) 0.049(3) Uani 1 1 d . . . 
H30 H 0.1626 0.2644 0.3388 0.058 Uiso 1 1 calc R . . 
C31 C 0.1290(8) 0.2978(4) 0.4653(8) 0.053(3) Uani 1 1 d . . . 
H31 H 0.0832 0.3197 0.4262 0.064 Uiso 1 1 calc R . . 
C32 C 0.1497(8) 0.2971(3) 0.5754(8) 0.054(3) Uani 1 1 d . . . 
H32 H 0.1161 0.3182 0.6112 0.064 Uiso 1 1 calc R . . 
C33 C 0.2204(7) 0.2650(3) 0.6330(7) 0.041(2) Uani 1 1 d . . . 
H33 H 0.2347 0.2653 0.7074 0.049 Uiso 1 1 calc R . . 
C34 C -0.0963(6) 0.0967(2) 0.5934(5) 0.0220(17) Uani 1 1 d . . . 
C35 C -0.1842(6) 0.0705(3) 0.6149(6) 0.0237(17) Uani 1 1 d . . . 
C36 C -0.2836(6) 0.0668(2) 0.5362(6) 0.0247(17) Uani 1 1 d . . . 
H36 H -0.3395 0.0487 0.5506 0.030 Uiso 1 1 calc R . . 
C37 C -0.3029(6) 0.0885(3) 0.4391(6) 0.0276(18) Uani 1 1 d . . . 
C38 C -0.2167(6) 0.1139(3) 0.4180(6) 0.0275(18) Uani 1 1 d . . . 
H38 H -0.2281 0.1288 0.3525 0.033 Uiso 1 1 calc R . . 
C39 C -0.1137(6) 0.1186(3) 0.4896(6) 0.0257(18) Uani 1 1 d . . . 
C40 C -0.1839(6) 0.0418(3) 0.7162(6) 0.0305(19) Uani 1 1 d . . . 
C41 C -0.2834(6) 0.0558(3) 0.7640(6) 0.043(2) Uani 1 1 d . . . 
H41A H -0.2769 0.0871 0.7833 0.064 Uiso 1 1 calc R . . 
H41B H -0.2830 0.0379 0.8265 0.064 Uiso 1 1 calc R . . 
H41C H -0.3515 0.0509 0.7117 0.064 Uiso 1 1 calc R . . 
C42 C -0.1939(7) -0.0083(3) 0.6862(7) 0.040(2) Uani 1 1 d . . . 
H42A H -0.2580 -0.0128 0.6286 0.061 Uiso 1 1 calc R . . 
H42B H -0.2014 -0.0257 0.7472 0.061 Uiso 1 1 calc R . . 
H42C H -0.1288 -0.0177 0.6639 0.061 Uiso 1 1 calc R . . 
C43 C -0.0808(6) 0.0464(3) 0.8082(6) 0.032(2) Uani 1 1 d . . . 
H43A H -0.0712 0.0774 0.8298 0.048 Uiso 1 1 calc R . . 
H43B H -0.0168 0.0363 0.7847 0.048 Uiso 1 1 calc R . . 
H43C H -0.0897 0.0284 0.8677 0.048 Uiso 1 1 calc R . . 
C44 C -0.4144(7) 0.0882(3) 0.3550(6) 0.037(2) Uani 1 1 d . . . 
C45 C -0.5003(7) 0.0580(4) 0.3914(8) 0.062(3) Uani 1 1 d . . . 
H45A H -0.4734 0.0276 0.3999 0.093 Uiso 1 1 calc R . . 
H45B H -0.5691 0.0589 0.3384 0.093 Uiso 1 1 calc R . . 
H45C H -0.5118 0.0689 0.4584 0.093 Uiso 1 1 calc R . . 
C46 C -0.3984(7) 0.0707(4) 0.2481(6) 0.054(3) Uani 1 1 d . . . 
H46A H -0.3696 0.0405 0.2571 0.081 Uiso 1 1 calc R . . 
H46B H -0.3473 0.0898 0.2232 0.081 Uiso 1 1 calc R . . 
H46C H -0.4684 0.0706 0.1967 0.081 Uiso 1 1 calc R . . 
C47 C -0.4603(7) 0.1366(3) 0.3411(7) 0.050(3) Uani 1 1 d . . . 
H47A H -0.4709 0.1475 0.4084 0.075 Uiso 1 1 calc R . . 
H47B H -0.5298 0.1368 0.2891 0.075 Uiso 1 1 calc R . . 
H47C H -0.4086 0.1558 0.3170 0.075 Uiso 1 1 calc R . . 
C48 C -0.0251(6) 0.1484(3) 0.4578(6) 0.030(2) Uani 1 1 d . . . 
C49 C 0.0812(7) 0.1216(3) 0.4606(6) 0.035(2) Uani 1 1 d . . . 
H49A H 0.0645 0.0962 0.4131 0.052 Uiso 1 1 calc R . . 
H49B H 0.1116 0.1111 0.5322 0.052 Uiso 1 1 calc R . . 
H49C H 0.1342 0.1406 0.4382 0.052 Uiso 1 1 calc R . . 
C50 C -0.0060(6) 0.1897(3) 0.5310(6) 0.036(2) Uani 1 1 d . . . 
H50A H 0.0491 0.2088 0.5122 0.054 Uiso 1 1 calc R . . 
H50B H 0.0189 0.1802 0.6042 0.054 Uiso 1 1 calc R . . 
H50C H -0.0741 0.2062 0.5228 0.054 Uiso 1 1 calc R . . 
C51 C -0.0633(7) 0.1670(3) 0.3422(7) 0.051(3) Uani 1 1 d . . . 
H51A H -0.0767 0.1424 0.2924 0.076 Uiso 1 1 calc R . . 
H51B H -0.0067 0.1862 0.3267 0.076 Uiso 1 1 calc R . . 
H51C H -0.1303 0.1841 0.3360 0.076 Uiso 1 1 calc R . . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
U1 0.01779(14) 0.02599(17) 0.01856(14) 0.00073(15) -0.00015(9) -0.00037(16) 
N1 0.025(4) 0.018(4) 0.028(3) 0.005(3) 0.002(3) 0.002(3) 
N2 0.020(4) 0.035(5) 0.039(4) -0.008(3) 0.003(3) -0.005(3) 
N3 0.018(3) 0.018(4) 0.028(3) 0.000(3) 0.002(2) 0.000(3) 
C1 0.031(5) 0.027(5) 0.021(4) -0.008(3) 0.004(3) 0.001(4) 
C2 0.017(4) 0.035(5) 0.038(5) 0.002(4) 0.003(3) 0.005(4) 
C3 0.025(4) 0.029(5) 0.030(4) 0.008(4) 0.006(3) 0.009(4) 
C4 0.024(4) 0.033(5) 0.032(4) 0.010(4) 0.008(3) 0.013(4) 
C5 0.026(4) 0.019(5) 0.030(4) 0.000(3) 0.004(3) 0.003(3) 
C6 0.029(5) 0.041(6) 0.035(5) -0.004(4) 0.010(4) 0.000(4) 
C7 0.022(4) 0.045(6) 0.045(5) 0.005(5) 0.000(4) 0.003(4) 
C8 0.049(6) 0.034(6) 0.037(5) 0.010(4) -0.001(4) 0.008(4) 
C9 0.034(5) 0.022(5) 0.067(6) 0.008(4) 0.014(4) 0.006(4) 
C10 0.030(5) 0.020(5) 0.043(5) -0.013(4) 0.004(4) -0.010(4) 
C11 0.028(4) 0.040(6) 0.024(4) -0.014(4) 0.006(3) -0.007(4) 
C12 0.033(5) 0.034(5) 0.016(4) -0.011(3) -0.002(3) 0.003(4) 
C13 0.029(4) 0.036(5) 0.020(4) -0.008(3) 0.004(3) -0.005(4) 
C14 0.026(4) 0.017(4) 0.032(4) -0.015(3) 0.006(3) -0.003(3) 
C15 0.033(5) 0.026(5) 0.029(4) -0.007(4) 0.009(3) 0.004(4) 
C16 0.043(5) 0.043(6) 0.039(5) -0.016(4) 0.009(4) -0.023(5) 
C17 0.042(6) 0.062(7) 0.032(5) 0.000(5) -0.007(4) 0.003(5) 
C18 0.050(6) 0.048(6) 0.037(5) -0.001(4) 0.010(4) -0.009(5) 
C19 0.031(5) 0.039(6) 0.071(6) -0.032(5) 0.004(4) 0.000(4) 
C20 0.062(7) 0.037(6) 0.042(5) -0.002(5) 0.004(5) 0.004(5) 
C21 0.034(5) 0.031(5) 0.026(4) -0.006(4) 0.006(3) -0.004(4) 
C22 0.026(4) 0.036(5) 0.021(4) 0.001(4) 0.002(3) 0.000(4) 
C23 0.035(5) 0.029(5) 0.040(5) -0.004(4) 0.011(4) -0.007(4) 
C24 0.033(5) 0.044(6) 0.040(5) -0.004(4) 0.007(4) 0.003(5) 
C25 0.023(5) 0.063(7) 0.040(5) 0.003(5) 0.011(4) -0.010(5) 
C26 0.029(5) 0.047(6) 0.043(5) 0.017(4) 0.007(4) -0.007(4) 
C27 0.026(4) 0.044(6) 0.030(4) 0.007(4) 0.001(3) -0.004(4) 
C28 0.025(4) 0.021(5) 0.035(4) 0.003(4) 0.003(3) -0.003(4) 
C29 0.027(5) 0.048(6) 0.033(5) 0.000(4) 0.004(4) -0.010(4) 
C30 0.040(6) 0.061(8) 0.039(5) 0.024(5) -0.003(4) -0.012(5) 
C31 0.032(5) 0.049(7) 0.069(7) 0.029(6) -0.006(5) -0.002(5) 
C32 0.056(7) 0.036(6) 0.066(7) 0.002(5) 0.008(5) 0.010(5) 
C33 0.041(5) 0.040(6) 0.037(5) -0.001(4) -0.001(4) -0.001(5) 
C34 0.018(4) 0.021(5) 0.024(4) -0.001(3) -0.002(3) -0.003(3) 
C35 0.021(4) 0.019(5) 0.028(4) 0.000(3) 0.000(3) -0.001(3) 
C36 0.020(4) 0.015(4) 0.036(4) -0.004(3) 0.001(3) -0.003(3) 
C37 0.017(4) 0.033(5) 0.031(4) -0.004(4) 0.001(3) 0.003(4) 
C38 0.033(4) 0.022(5) 0.023(4) 0.005(3) -0.003(3) 0.003(4) 
C39 0.025(4) 0.024(5) 0.027(4) -0.006(3) 0.003(3) 0.001(3) 
C40 0.025(4) 0.043(6) 0.022(4) 0.004(4) 0.002(3) -0.006(4) 
C41 0.027(5) 0.069(7) 0.031(5) 0.008(5) 0.005(4) 0.001(5) 
C42 0.034(5) 0.046(6) 0.038(5) 0.006(4) 0.002(4) -0.005(4) 
C43 0.038(5) 0.033(5) 0.023(4) 0.007(4) 0.001(3) -0.004(4) 
C44 0.026(5) 0.049(6) 0.029(4) 0.001(4) -0.007(3) -0.001(4) 
C45 0.033(6) 0.074(9) 0.067(7) 0.013(6) -0.012(5) -0.014(5) 
C46 0.042(6) 0.074(8) 0.033(5) -0.009(5) -0.016(4) 0.002(5) 
C47 0.039(6) 0.063(8) 0.039(5) 0.000(5) -0.008(4) 0.020(5) 
C48 0.024(4) 0.045(6) 0.019(4) 0.010(4) -0.001(3) -0.005(4) 
C49 0.036(5) 0.033(6) 0.038(5) 0.002(4) 0.013(4) -0.002(4) 
C50 0.030(5) 0.034(6) 0.043(5) 0.007(4) 0.004(4) 0.001(4) 
C51 0.045(6) 0.062(7) 0.041(5) 0.019(5) 0.002(4) -0.008(5) 

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

loop_ 
_geom_bond_atom_site_label_1 
_geom_bond_atom_site_label_2 
_geom_bond_distance 
_geom_bond_site_symmetry_2 
_geom_bond_publ_flag 
U1 N3 1.987(5) . ? 
U1 N1 2.031(6) . ? 
U1 C1 2.757(8) . ? 
U1 C5 2.768(8) . ? 
U1 C15 2.790(8) . ? 
U1 C13 2.797(7) . ? 
U1 C11 2.808(8) . ? 
U1 C12 2.807(7) . ? 
U1 C14 2.814(7) . ? 
U1 C2 2.818(7) . ? 
U1 C4 2.844(8) . ? 
U1 C3 2.874(8) . ? 
N1 N2 1.308(8) . ? 
N2 C21 1.310(10) . ? 
N3 C34 1.415(8) . ? 
C1 C5 1.425(11) . ? 
C1 C2 1.436(10) . ? 
C1 C6 1.500(10) . ? 
C2 C3 1.403(10) . ? 
C2 C7 1.530(10) . ? 
C3 C4 1.409(11) . ? 
C3 C8 1.500(10) . ? 
C4 C5 1.403(10) . ? 
C4 C9 1.517(11) . ? 
C5 C10 1.510(10) . ? 
C11 C12 1.409(11) . ? 
C11 C15 1.427(10) . ? 
C11 C16 1.474(11) . ? 
C12 C13 1.429(10) . ? 
C12 C17 1.493(10) . ? 
C13 C14 1.420(11) . ? 
C13 C18 1.504(11) . ? 
C14 C15 1.412(11) . ? 
C14 C19 1.501(10) . ? 
C15 C20 1.496(11) . ? 
C21 C22 1.493(10) . ? 
C21 C28 1.510(11) . ? 
C22 C23 1.362(11) . ? 
C22 C27 1.391(11) . ? 
C23 C24 1.390(10) . ? 
C24 C25 1.364(12) . ? 
C25 C26 1.390(12) . ? 
C26 C27 1.389(10) . ? 
C28 C33 1.377(11) . ? 
C28 C29 1.389(10) . ? 
C29 C30 1.375(12) . ? 
C30 C31 1.394(14) . ? 
C31 C32 1.377(13) . ? 
C32 C33 1.384(12) . ? 
C34 C35 1.417(10) . ? 
C34 C39 1.452(10) . ? 
C35 C36 1.405(9) . ? 
C35 C40 1.554(10) . ? 
C36 C37 1.372(10) . ? 
C37 C38 1.386(11) . ? 
C37 C44 1.544(10) . ? 
C38 C39 1.396(10) . ? 
C39 C48 1.538(10) . ? 
C40 C42 1.530(12) . ? 
C40 C43 1.532(9) . ? 
C40 C41 1.557(11) . ? 
C44 C46 1.523(11) . ? 
C44 C47 1.539(13) . ? 
C44 C45 1.544(12) . ? 
C48 C50 1.529(11) . ? 
C48 C49 1.534(11) . ? 
C48 C51 1.550(10) . ? 

loop_ 
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle 
_geom_angle_site_symmetry_1 
_geom_angle_site_symmetry_3 
_geom_angle_publ_flag 
N3 U1 N1 104.9(2) . . ? 
N3 U1 C1 102.1(2) . . ? 
N1 U1 C1 72.7(2) . . ? 
N3 U1 C5 83.9(2) . . ? 
N1 U1 C5 100.2(2) . . ? 
C1 U1 C5 29.9(2) . . ? 
N3 U1 C15 96.6(2) . . ? 
N1 U1 C15 83.4(2) . . ? 
C1 U1 C15 152.7(2) . . ? 
C5 U1 C15 176.1(2) . . ? 
N3 U1 C13 111.5(2) . . ? 
N1 U1 C13 121.2(2) . . ? 
C1 U1 C13 136.6(2) . . ? 
C5 U1 C13 127.5(2) . . ? 
C15 U1 C13 48.7(2) . . ? 
N3 U1 C11 125.7(2) . . ? 
N1 U1 C11 72.9(2) . . ? 
C1 U1 C11 126.5(2) . . ? 
C5 U1 C11 150.3(2) . . ? 
C15 U1 C11 29.5(2) . . ? 
C13 U1 C11 48.5(2) . . ? 
N3 U1 C12 137.5(2) . . ? 
N1 U1 C12 95.2(2) . . ? 
C1 U1 C12 119.7(2) . . ? 
C5 U1 C12 129.2(2) . . ? 
C15 U1 C12 48.4(2) . . ? 
C13 U1 C12 29.5(2) . . ? 
C11 U1 C12 29.1(2) . . ? 
N3 U1 C14 89.4(2) . . ? 
N1 U1 C14 112.6(2) . . ? 
C1 U1 C14 165.8(2) . . ? 
C5 U1 C14 147.1(2) . . ? 
C15 U1 C14 29.2(2) . . ? 
C13 U1 C14 29.3(2) . . ? 
C11 U1 C14 48.1(2) . . ? 
C12 U1 C14 48.2(2) . . ? 
N3 U1 C2 130.7(2) . . ? 
N1 U1 C2 76.5(2) . . ? 
C1 U1 C2 29.8(2) . . ? 
C5 U1 C2 48.5(2) . . ? 
C15 U1 C2 131.8(2) . . ? 
C13 U1 C2 108.6(2) . . ? 
C11 U1 C2 102.2(2) . . ? 
C12 U1 C2 90.0(2) . . ? 
C14 U1 C2 136.7(2) . . ? 
N3 U1 C4 98.4(2) . . ? 
N1 U1 C4 119.9(2) . . ? 
C1 U1 C4 48.3(2) . . ? 
C5 U1 C4 28.9(2) . . ? 
C15 U1 C4 147.4(2) . . ? 
C13 U1 C4 98.8(2) . . ? 
C11 U1 C4 130.6(2) . . ? 
C12 U1 C4 103.4(2) . . ? 
C14 U1 C4 122.4(2) . . ? 
C2 U1 C4 47.4(2) . . ? 
N3 U1 C3 126.8(2) . . ? 
N1 U1 C3 104.4(2) . . ? 
C1 U1 C3 48.2(2) . . ? 
C5 U1 C3 47.7(2) . . ? 
C15 U1 C3 130.1(2) . . ? 
C13 U1 C3 89.0(2) . . ? 
C11 U1 C3 104.9(2) . . ? 
C12 U1 C3 81.6(2) . . ? 
C14 U1 C3 118.1(2) . . ? 
C2 U1 C3 28.5(2) . . ? 
C4 U1 C3 28.5(2) . . ? 
N2 N1 U1 157.1(5) . . ? 
N1 N2 C21 130.3(7) . . ? 
C34 N3 U1 176.1(5) . . ? 
C5 C1 C2 106.7(7) . . ? 
C5 C1 C6 125.7(6) . . ? 
C2 C1 C6 126.3(7) . . ? 
C5 C1 U1 75.5(4) . . ? 
C2 C1 U1 77.5(4) . . ? 
C6 C1 U1 122.9(5) . . ? 
C3 C2 C1 108.2(7) . . ? 
C3 C2 C7 127.1(7) . . ? 
C1 C2 C7 124.5(7) . . ? 
C3 C2 U1 77.9(4) . . ? 
C1 C2 U1 72.7(4) . . ? 
C7 C2 U1 120.2(5) . . ? 
C2 C3 C4 108.2(6) . . ? 
C2 C3 C8 126.1(7) . . ? 
C4 C3 C8 123.9(7) . . ? 
C2 C3 U1 73.5(4) . . ? 
C4 C3 U1 74.5(4) . . ? 
C8 C3 U1 129.9(5) . . ? 
C5 C4 C3 108.7(7) . . ? 
C5 C4 C9 126.8(8) . . ? 
C3 C4 C9 122.2(7) . . ? 
C5 C4 U1 72.5(4) . . ? 
C3 C4 U1 76.9(5) . . ? 
C9 C4 U1 130.6(5) . . ? 
C4 C5 C1 108.3(7) . . ? 
C4 C5 C10 125.9(7) . . ? 
C1 C5 C10 125.4(7) . . ? 
C4 C5 U1 78.6(5) . . ? 
C1 C5 U1 74.6(4) . . ? 
C10 C5 U1 119.6(5) . . ? 
C12 C11 C15 108.2(7) . . ? 
C12 C11 C16 125.3(7) . . ? 
C15 C11 C16 125.8(8) . . ? 
C12 C11 U1 75.5(4) . . ? 
C15 C11 U1 74.6(4) . . ? 
C16 C11 U1 123.6(5) . . ? 
C11 C12 C13 108.3(7) . . ? 
C11 C12 C17 123.7(8) . . ? 
C13 C12 C17 126.7(8) . . ? 
C11 C12 U1 75.5(4) . . ? 
C13 C12 U1 74.8(4) . . ? 
C17 C12 U1 126.5(5) . . ? 
C14 C13 C12 107.2(7) . . ? 
C14 C13 C18 126.7(7) . . ? 
C12 C13 C18 125.4(7) . . ? 
C14 C13 U1 76.0(4) . . ? 
C12 C13 U1 75.6(4) . . ? 
C18 C13 U1 121.7(5) . . ? 
C15 C14 C13 108.7(7) . . ? 
C15 C14 C19 123.7(7) . . ? 
C13 C14 C19 126.9(8) . . ? 
C15 C14 U1 74.5(4) . . ? 
C13 C14 U1 74.7(4) . . ? 
C19 C14 U1 124.6(5) . . ? 
C14 C15 C11 107.6(7) . . ? 
C14 C15 C20 124.4(7) . . ? 
C11 C15 C20 126.6(8) . . ? 
C14 C15 U1 76.3(4) . . ? 
C11 C15 U1 75.9(4) . . ? 
C20 C15 U1 124.3(5) . . ? 
N2 C21 C22 116.6(7) . . ? 
N2 C21 C28 127.3(7) . . ? 
C22 C21 C28 116.0(7) . . ? 
C23 C22 C27 117.6(7) . . ? 
C23 C22 C21 122.8(8) . . ? 
C27 C22 C21 119.5(7) . . ? 
C22 C23 C24 122.3(8) . . ? 
C25 C24 C23 120.2(8) . . ? 
C24 C25 C26 118.8(8) . . ? 
C27 C26 C25 120.3(9) . . ? 
C26 C27 C22 120.7(8) . . ? 
C33 C28 C29 117.7(8) . . ? 
C33 C28 C21 122.9(7) . . ? 
C29 C28 C21 119.2(7) . . ? 
C30 C29 C28 121.4(9) . . ? 
C29 C30 C31 120.1(9) . . ? 
C32 C31 C30 119.0(9) . . ? 
C31 C32 C33 120.1(10) . . ? 
C28 C33 C32 121.7(8) . . ? 
N3 C34 C35 122.5(6) . . ? 
N3 C34 C39 119.6(6) . . ? 
C35 C34 C39 117.9(6) . . ? 
C36 C35 C34 119.3(7) . . ? 
C36 C35 C40 112.9(6) . . ? 
C34 C35 C40 127.7(6) . . ? 
C37 C36 C35 123.7(7) . . ? 
C36 C37 C38 117.0(7) . . ? 
C36 C37 C44 124.8(7) . . ? 
C38 C37 C44 118.2(7) . . ? 
C37 C38 C39 123.7(7) . . ? 
C38 C39 C34 118.5(7) . . ? 
C38 C39 C48 118.9(7) . . ? 
C34 C39 C48 122.6(6) . . ? 
C42 C40 C43 106.6(7) . . ? 
C42 C40 C35 109.7(6) . . ? 
C43 C40 C35 115.7(6) . . ? 
C42 C40 C41 109.4(7) . . ? 
C43 C40 C41 105.6(6) . . ? 
C35 C40 C41 109.7(7) . . ? 
C46 C44 C47 109.6(7) . . ? 
C46 C44 C45 108.6(8) . . ? 
C47 C44 C45 108.2(8) . . ? 
C46 C44 C37 110.3(7) . . ? 
C47 C44 C37 108.9(7) . . ? 
C45 C44 C37 111.1(7) . . ? 
C50 C48 C49 113.1(6) . . ? 
C50 C48 C39 108.3(6) . . ? 
C49 C48 C39 111.1(7) . . ? 
C50 C48 C51 105.8(7) . . ? 
C49 C48 C51 106.1(7) . . ? 
C39 C48 C51 112.4(6) . . ? 

_refine_diff_density_max    1.718 
_refine_diff_density_min   -1.777 
_refine_diff_density_rms    0.134 

#===END

data_ccd494ad 

_database_code_CSD	172877


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 

#Compound 3
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C54 H75 N3 U' 
_chemical_formula_weight          1004.20 

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' 

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

_cell_length_a                    10.778(3) 
_cell_length_b                    21.982(7) 
_cell_length_c                    22.876(9) 
_cell_angle_alpha                 104.703(9) 
_cell_angle_beta                  98.253(6) 
_cell_angle_gamma                 102.868(7) 
_cell_volume                      4995(3) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     203(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        'rectangular block' 
_exptl_crystal_colour             dark 
_exptl_crystal_size_max           0.25 
_exptl_crystal_size_mid           0.21 
_exptl_crystal_size_min           0.16 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.335 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2048 
_exptl_absorpt_coefficient_mu     3.286 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    'DIFABS (Walker and Stuart, 1983)' 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       203(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker P4/CCD' 
_diffrn_measurement_method        '\f scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         '< 2' 
_diffrn_reflns_number             12181 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.0802 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -23 
_diffrn_reflns_limit_k_max        22 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        24 
_diffrn_reflns_theta_min          0.94 
_diffrn_reflns_theta_max          22.46 
_reflns_number_total              12181 
_reflns_number_gt                 9367 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Bruker SMART 4.210' 
_computing_cell_refinement        'Bruker SAINT 4.05' 
_computing_data_reduction         'Bruker SAINT 4.05' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SHELXTL/NT 5.10' 
_computing_publication_material   'SHELXTL/NT 5.10' 

_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ 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/[\s^2^(Fo^2^)+(0.0089P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    noref 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          12181 
_refine_ls_number_parameters      1015 
_refine_ls_number_restraints      12 
_refine_ls_R_factor_all           0.1247 
_refine_ls_R_factor_gt            0.0951 
_refine_ls_wR_factor_ref          0.1176 
_refine_ls_wR_factor_gt           0.1153 
_refine_ls_goodness_of_fit_ref    2.314 
_refine_ls_restrained_S_all       2.313 
_refine_ls_shift/su_max           0.003 
_refine_ls_shift/su_mean          0.000 

loop_ 
_atom_site_label 
_atom_site_type_symbol 
_atom_site_fract_x 
_atom_site_fract_y 
_atom_site_fract_z 
_atom_site_U_iso_or_equiv 
_atom_site_adp_type 
_atom_site_occupancy 
_atom_site_symmetry_multiplicity 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
U1 U 0.34898(5) 0.28346(3) 0.05067(2) 0.02564(18) Uani 1 1 d . . . 
U2 U 1.06716(6) 0.79324(3) 0.57661(3) 0.0332(2) Uani 1 1 d . . . 
N1 N 0.3126(10) 0.2779(5) -0.0530(4) 0.019(3) Uani 1 1 d . . . 
N2 N 0.5410(11) 0.3478(5) 0.0512(5) 0.029(3) Uani 1 1 d . . . 
N3 N 0.5597(11) 0.3609(5) 0.1139(5) 0.026(3) Uani 1 1 d . . . 
N4 N 1.0365(10) 0.7792(5) 0.4737(5) 0.029(3) Uani 1 1 d . . . 
N5 N 0.9285(11) 0.8540(5) 0.5682(5) 0.033(3) Uani 1 1 d . . . 
N6 N 0.9609(12) 0.8716(5) 0.6308(5) 0.031(3) Uani 1 1 d . . . 
C1 C 0.4794(17) 0.2082(7) 0.1060(7) 0.042(4) Uani 1 1 d . . . 
C2 C 0.4924(14) 0.1934(6) 0.0440(7) 0.032(4) Uani 1 1 d . . . 
C3 C 0.3726(15) 0.1588(6) 0.0044(6) 0.034(4) Uani 1 1 d . . . 
C4 C 0.2805(13) 0.1530(6) 0.0414(7) 0.029(4) Uani 1 1 d U . . 
C5 C 0.3451(15) 0.1838(6) 0.1061(7) 0.036(4) Uani 1 1 d . . . 
C6 C 0.5938(16) 0.2328(7) 0.1622(7) 0.069(6) Uani 1 1 d . . . 
H6A H 0.5610 0.2397 0.1995 0.103 Uiso 1 1 calc R . . 
H6B H 0.6496 0.2733 0.1616 0.103 Uiso 1 1 calc R . . 
H6C H 0.6424 0.2010 0.1606 0.103 Uiso 1 1 calc R . . 
C7 C 0.6272(13) 0.2070(7) 0.0245(6) 0.046(4) Uani 1 1 d . . . 
H7A H 0.6944 0.2324 0.0602 0.068 Uiso 1 1 calc R . . 
H7B H 0.6243 0.2306 -0.0054 0.068 Uiso 1 1 calc R . . 
H7C H 0.6455 0.1663 0.0068 0.068 Uiso 1 1 calc R . . 
C8 C 0.3490(14) 0.1234(6) -0.0629(6) 0.049(4) Uani 1 1 d . . . 
H8A H 0.4274 0.1349 -0.0777 0.073 Uiso 1 1 calc R . . 
H8B H 0.2808 0.1355 -0.0853 0.073 Uiso 1 1 calc R . . 
H8C H 0.3239 0.0772 -0.0690 0.073 Uiso 1 1 calc R . . 
C9 C 0.1381(15) 0.1129(6) 0.0204(7) 0.057(5) Uani 1 1 d . . . 
H9A H 0.0964 0.1186 0.0550 0.086 Uiso 1 1 calc R . . 
H9B H 0.1339 0.0675 0.0040 0.086 Uiso 1 1 calc R . . 
H9C H 0.0947 0.1273 -0.0111 0.086 Uiso 1 1 calc R . . 
C10 C 0.2921(16) 0.1808(7) 0.1624(7) 0.066(5) Uani 1 1 d . . . 
H10A H 0.1994 0.1624 0.1507 0.099 Uiso 1 1 calc R . . 
H10B H 0.3118 0.2241 0.1904 0.099 Uiso 1 1 calc R . . 
H10C H 0.3309 0.1540 0.1823 0.099 Uiso 1 1 calc R . . 
C11 C 0.1838(14) 0.3634(7) 0.0408(6) 0.029(4) Uani 1 1 d . . . 
C12 C 0.2573(14) 0.3871(7) 0.1022(7) 0.032(4) Uani 1 1 d . . . 
C13 C 0.2097(13) 0.3414(7) 0.1327(6) 0.031(4) Uani 1 1 d . . . 
C14 C 0.1064(14) 0.2895(7) 0.0888(7) 0.035(4) Uani 1 1 d . . . 
C15 C 0.0967(14) 0.3051(7) 0.0347(7) 0.032(4) Uani 1 1 d . . . 
C16 C 0.1841(14) 0.4021(6) -0.0048(6) 0.044(4) Uani 1 1 d . . . 
H16A H 0.1284 0.3752 -0.0436 0.066 Uiso 1 1 calc R . . 
H16B H 0.2712 0.4164 -0.0106 0.066 Uiso 1 1 calc R . . 
H16C H 0.1530 0.4395 0.0107 0.066 Uiso 1 1 calc R . . 
C17 C 0.3535(14) 0.4531(6) 0.1337(6) 0.048(5) Uani 1 1 d . . . 
H17A H 0.3866 0.4561 0.1759 0.072 Uiso 1 1 calc R . . 
H17B H 0.3108 0.4869 0.1326 0.072 Uiso 1 1 calc R . . 
H17C H 0.4242 0.4582 0.1126 0.072 Uiso 1 1 calc R . . 
C18 C 0.2267(14) 0.3519(8) 0.2024(6) 0.060(5) Uani 1 1 d . . . 
H18A H 0.2989 0.3892 0.2239 0.090 Uiso 1 1 calc R . . 
H18B H 0.2429 0.3139 0.2119 0.090 Uiso 1 1 calc R . . 
H18C H 0.1488 0.3592 0.2152 0.090 Uiso 1 1 calc R . . 
C19 C 0.0127(14) 0.2381(7) 0.1058(7) 0.060(5) Uani 1 1 d . . . 
H19A H 0.0435 0.2397 0.1478 0.090 Uiso 1 1 calc R . . 
H19B H 0.0065 0.1958 0.0788 0.090 Uiso 1 1 calc R . . 
H19C H -0.0716 0.2462 0.1015 0.090 Uiso 1 1 calc R . . 
C20 C -0.0155(15) 0.2668(7) -0.0234(6) 0.057(5) Uani 1 1 d . . . 
H20A H -0.0018 0.2850 -0.0567 0.086 Uiso 1 1 calc R . . 
H20B H -0.0975 0.2704 -0.0133 0.086 Uiso 1 1 calc R . . 
H20C H -0.0158 0.2216 -0.0357 0.086 Uiso 1 1 calc R . . 
C21 C 0.3819(12) 0.2623(6) -0.0997(6) 0.021(3) Uani 1 1 d . . . 
C22 C 0.3190(14) 0.2157(6) -0.1586(6) 0.026(4) Uani 1 1 d . . . 
C23 C 0.3964(14) 0.1866(7) -0.1948(6) 0.037(4) Uani 1 1 d . . . 
H23 H 0.3566 0.1551 -0.2324 0.045 Uiso 1 1 calc R . . 
C24 C 0.5293(14) 0.2033(6) -0.1763(6) 0.032(4) Uani 1 1 d U . . 
C25 C 0.5875(13) 0.2577(6) -0.1282(6) 0.033(4) Uani 1 1 d . . . 
H25 H 0.6778 0.2729 -0.1196 0.039 Uiso 1 1 calc R . . 
C26 C 0.5188(12) 0.2919(6) -0.0909(6) 0.023(3) Uani 1 1 d . . . 
C27 C 0.1737(13) 0.2015(7) -0.1866(6) 0.029(4) Uani 1 1 d . . . 
C28 C 0.1341(13) 0.2646(6) -0.1804(6) 0.039(4) Uani 1 1 d . . . 
H28A H 0.1536 0.2894 -0.1376 0.059 Uiso 1 1 calc R . . 
H28B H 0.0424 0.2546 -0.1968 0.059 Uiso 1 1 calc R . . 
H28C H 0.1813 0.2896 -0.2030 0.059 Uiso 1 1 calc R . . 
C29 C 0.0906(14) 0.1570(7) -0.1554(6) 0.052(5) Uani 1 1 d . . . 
H29A H 0.1167 0.1173 -0.1602 0.078 Uiso 1 1 calc R . . 
H29B H 0.0002 0.1469 -0.1745 0.078 Uiso 1 1 calc R . . 
H29C H 0.1036 0.1794 -0.1122 0.078 Uiso 1 1 calc R . . 
C30 C 0.1364(14) 0.1641(8) -0.2564(6) 0.067(6) Uani 1 1 d . . . 
H30A H 0.1592 0.1234 -0.2630 0.101 Uiso 1 1 calc R . . 
H30B H 0.1825 0.1899 -0.2787 0.101 Uiso 1 1 calc R . . 
H30C H 0.0444 0.1556 -0.2710 0.101 Uiso 1 1 calc R . . 
C31 C 0.6082(14) 0.1630(8) -0.2140(7) 0.046(4) Uani 1 1 d . . . 
C32 C 0.750(2) 0.1945(12) -0.1972(11) 0.180(14) Uani 1 1 d . . . 
H32A H 0.7652 0.2390 -0.1979 0.270 Uiso 1 1 calc R . . 
H32B H 0.7915 0.1714 -0.2264 0.270 Uiso 1 1 calc R . . 
H32C H 0.7840 0.1935 -0.1565 0.270 Uiso 1 1 calc R . . 
C33 C 0.571(2) 0.1597(10) -0.2839(9) 0.139(11) Uani 1 1 d . . . 
H33A H 0.5930 0.2031 -0.2877 0.209 Uiso 1 1 calc R . . 
H33B H 0.4796 0.1399 -0.2992 0.209 Uiso 1 1 calc R . . 
H33C H 0.6188 0.1341 -0.3074 0.209 Uiso 1 1 calc R . . 
C34 C 0.572(2) 0.0954(10) -0.2129(11) 0.169(14) Uani 1 1 d . . . 
H34A H 0.4789 0.0796 -0.2209 0.253 Uiso 1 1 calc R . . 
H34B H 0.6088 0.0930 -0.1730 0.253 Uiso 1 1 calc R . . 
H34C H 0.6047 0.0690 -0.2441 0.253 Uiso 1 1 calc R . . 
C35 C 0.5866(14) 0.3618(6) -0.0494(6) 0.033(4) Uani 1 1 d . . . 
C36 C 0.4989(11) 0.4074(6) -0.0531(6) 0.029(4) Uani 1 1 d . . . 
H36A H 0.4651 0.4027 -0.0957 0.044 Uiso 1 1 calc R . . 
H36B H 0.5487 0.4518 -0.0327 0.044 Uiso 1 1 calc R . . 
H36C H 0.4281 0.3964 -0.0332 0.044 Uiso 1 1 calc R . . 
C37 C 0.7111(13) 0.3893(6) -0.0728(6) 0.037(4) Uani 1 1 d . . . 
H37A H 0.6868 0.3867 -0.1156 0.056 Uiso 1 1 calc R . . 
H37B H 0.7718 0.3640 -0.0682 0.056 Uiso 1 1 calc R . . 
H37C H 0.7508 0.4340 -0.0489 0.056 Uiso 1 1 calc R . . 
C38 C 0.6410(13) 0.3696(6) 0.0185(6) 0.033(4) Uani 1 1 d . . . 
H38A H 0.7046 0.3448 0.0205 0.040 Uiso 1 1 calc R . . 
H38B H 0.6855 0.4152 0.0393 0.040 Uiso 1 1 calc R . . 
C39 C 0.6603(15) 0.4011(7) 0.1571(7) 0.033(4) Uani 1 1 d . . . 
C40 C 0.6481(15) 0.4060(7) 0.2221(6) 0.031(4) Uani 1 1 d . . . 
C41 C 0.5422(16) 0.3707(8) 0.2387(7) 0.059(5) Uani 1 1 d . . . 
H41 H 0.4743 0.3412 0.2077 0.070 Uiso 1 1 calc R . . 
C42 C 0.5346(18) 0.3777(9) 0.2986(8) 0.067(6) Uani 1 1 d . . . 
H42 H 0.4612 0.3540 0.3080 0.080 Uiso 1 1 calc R . . 
C43 C 0.635(2) 0.4199(9) 0.3457(7) 0.063(6) Uani 1 1 d . . . 
H43 H 0.6312 0.4240 0.3868 0.076 Uiso 1 1 calc R . . 
C44 C 0.7413(18) 0.4558(8) 0.3311(7) 0.054(5) Uani 1 1 d . . . 
H44 H 0.8086 0.4850 0.3626 0.065 Uiso 1 1 calc R . . 
C45 C 0.7491(15) 0.4490(7) 0.2706(7) 0.044(4) Uani 1 1 d . . . 
H45 H 0.8224 0.4731 0.2615 0.053 Uiso 1 1 calc R . . 
C46 C 0.7747(13) 0.4420(7) 0.1471(6) 0.030(4) Uani 1 1 d . . . 
C47 C 0.7838(15) 0.5044(6) 0.1448(6) 0.036(4) Uani 1 1 d . . . 
H47 H 0.7141 0.5222 0.1501 0.044 Uiso 1 1 calc R . . 
C48 C 0.8991(19) 0.5423(8) 0.1342(6) 0.059(5) Uani 1 1 d . . . 
H48 H 0.9038 0.5842 0.1315 0.071 Uiso 1 1 calc R . . 
C49 C 1.0048(17) 0.5164(10) 0.1280(8) 0.065(6) Uani 1 1 d . . . 
H49 H 1.0801 0.5415 0.1214 0.078 Uiso 1 1 calc R . . 
C50 C 1.0001(16) 0.4552(10) 0.1313(8) 0.071(6) Uani 1 1 d . . . 
H50 H 1.0724 0.4391 0.1279 0.085 Uiso 1 1 calc R . . 
C51 C 0.8874(15) 0.4166(7) 0.1399(6) 0.044(4) Uani 1 1 d . . . 
H51 H 0.8837 0.3743 0.1410 0.053 Uiso 1 1 calc R . . 
C52 C 1.2912(14) 0.8756(8) 0.5629(7) 0.040(4) Uani 1 1 d . . . 
C53 C 1.3307(15) 0.8188(8) 0.5603(7) 0.049(5) Uani 1 1 d . . . 
C54 C 1.3437(14) 0.8092(8) 0.6191(7) 0.041(4) Uani 1 1 d . . . 
C55 C 1.3142(15) 0.8605(8) 0.6570(8) 0.046(5) Uani 1 1 d . . . 
C56 C 1.2812(13) 0.9025(8) 0.6240(7) 0.044(4) Uani 1 1 d . . . 
C57 C 1.2910(16) 0.9103(7) 0.5133(7) 0.074(6) Uani 1 1 d . . . 
H57A H 1.3003 0.8819 0.4756 0.112 Uiso 1 1 calc R . . 
H57B H 1.3623 0.9492 0.5266 0.112 Uiso 1 1 calc R . . 
H57C H 1.2105 0.9218 0.5062 0.112 Uiso 1 1 calc R . . 
C58 C 1.3790(14) 0.7792(7) 0.5062(7) 0.059(5) Uani 1 1 d . . . 
H58A H 1.3567 0.7923 0.4700 0.089 Uiso 1 1 calc R . . 
H58B H 1.3384 0.7334 0.4977 0.089 Uiso 1 1 calc R . . 
H58C H 1.4718 0.7872 0.5172 0.089 Uiso 1 1 calc R . . 
C59 C 1.4065(14) 0.7603(8) 0.6406(7) 0.068(5) Uani 1 1 d . . . 
H59A H 1.4190 0.7295 0.6053 0.101 Uiso 1 1 calc R . . 
H59B H 1.3506 0.7374 0.6617 0.101 Uiso 1 1 calc R . . 
H59C H 1.4891 0.7832 0.6681 0.101 Uiso 1 1 calc R . . 
C60 C 1.3477(14) 0.8781(8) 0.7280(6) 0.072(6) Uani 1 1 d . . . 
H60A H 1.3172 0.9151 0.7456 0.108 Uiso 1 1 calc R . . 
H60B H 1.4403 0.8886 0.7421 0.108 Uiso 1 1 calc R . . 
H60C H 1.3064 0.8416 0.7407 0.108 Uiso 1 1 calc R . . 
C61 C 1.2509(15) 0.9694(7) 0.6491(7) 0.065(5) Uani 1 1 d . . . 
H61A H 1.2472 0.9768 0.6920 0.097 Uiso 1 1 calc R . . 
H61B H 1.1687 0.9687 0.6260 0.097 Uiso 1 1 calc R . . 
H61C H 1.3182 1.0039 0.6449 0.097 Uiso 1 1 calc R . . 
C62 C 1.0107(16) 0.7007(7) 0.6400(7) 0.038(4) Uani 1 1 d . . . 
C63 C 0.9101(18) 0.7244(7) 0.6391(7) 0.045(5) Uani 1 1 d . . . 
C64 C 0.8396(14) 0.7060(7) 0.5776(8) 0.034(4) Uani 1 1 d . . . 
C65 C 0.9067(17) 0.6667(7) 0.5401(7) 0.045(4) Uani 1 1 d . . . 
C66 C 1.0145(15) 0.6667(7) 0.5800(8) 0.037(4) Uani 1 1 d . . . 
C67 C 1.1082(16) 0.7045(7) 0.6993(6) 0.069(6) Uani 1 1 d . . . 
H67A H 1.1735 0.6833 0.6875 0.103 Uiso 1 1 calc R . . 
H67B H 1.0619 0.6831 0.7245 0.103 Uiso 1 1 calc R . . 
H67C H 1.1490 0.7494 0.7222 0.103 Uiso 1 1 calc R . . 
C68 C 0.8545(16) 0.7518(7) 0.6931(7) 0.062(5) Uani 1 1 d . . . 
H68A H 0.7802 0.7656 0.6789 0.094 Uiso 1 1 calc R . . 
H68B H 0.9192 0.7885 0.7220 0.094 Uiso 1 1 calc R . . 
H68C H 0.8285 0.7188 0.7129 0.094 Uiso 1 1 calc R . . 
C69 C 0.7035(13) 0.7110(7) 0.5541(7) 0.050(5) Uani 1 1 d . . . 
H69A H 0.6771 0.7388 0.5868 0.075 Uiso 1 1 calc R . . 
H69B H 0.6433 0.6683 0.5407 0.075 Uiso 1 1 calc R . . 
H69C H 0.7045 0.7290 0.5200 0.075 Uiso 1 1 calc R . . 
C70 C 0.8546(15) 0.6230(7) 0.4741(6) 0.058(5) Uani 1 1 d . . . 
H70A H 0.7803 0.6344 0.4559 0.087 Uiso 1 1 calc R . . 
H70B H 0.8294 0.5782 0.4739 0.087 Uiso 1 1 calc R . . 
H70C H 0.9211 0.6288 0.4506 0.087 Uiso 1 1 calc R . . 
C71 C 1.1059(17) 0.6251(8) 0.5591(8) 0.084(6) Uani 1 1 d . . . 
H71A H 1.1731 0.6302 0.5938 0.126 Uiso 1 1 calc R . . 
H71B H 1.1445 0.6390 0.5277 0.126 Uiso 1 1 calc R . . 
H71C H 1.0572 0.5800 0.5426 0.126 Uiso 1 1 calc R . . 
C72 C 0.9324(14) 0.7566(6) 0.4247(7) 0.028(4) Uani 1 1 d . . . 
C73 C 0.9223(13) 0.7041(7) 0.3707(7) 0.025(4) Uani 1 1 d . . . 
C74 C 0.8001(14) 0.6697(6) 0.3313(6) 0.033(4) Uani 1 1 d . . . 
H74 H 0.7976 0.6361 0.2966 0.039 Uiso 1 1 calc R . . 
C75 C 0.6805(14) 0.6831(7) 0.3412(6) 0.036(4) Uani 1 1 d . . . 
C76 C 0.6961(15) 0.7419(7) 0.3877(6) 0.035(4) Uani 1 1 d . . . 
H76 H 0.6221 0.7558 0.3935 0.042 Uiso 1 1 calc R . . 
C77 C 0.8147(14) 0.7806(7) 0.4257(6) 0.031(4) Uani 1 1 d . . . 
C78 C 1.0437(14) 0.6868(7) 0.3505(6) 0.036(4) Uani 1 1 d . . . 
C79 C 1.1388(14) 0.7475(7) 0.3479(6) 0.054(5) Uani 1 1 d . . . 
H79A H 1.1609 0.7800 0.3875 0.081 Uiso 1 1 calc R . . 
H79B H 1.0997 0.7642 0.3171 0.081 Uiso 1 1 calc R . . 
H79C H 1.2162 0.7370 0.3375 0.081 Uiso 1 1 calc R . . 
C80 C 1.1073(13) 0.6546(7) 0.3934(6) 0.049(4) Uani 1 1 d . . . 
H80A H 1.1304 0.6833 0.4349 0.074 Uiso 1 1 calc R . . 
H80B H 1.1843 0.6459 0.3806 0.074 Uiso 1 1 calc R . . 
H80C H 1.0475 0.6144 0.3916 0.074 Uiso 1 1 calc R . . 
C81 C 1.0104(15) 0.6369(7) 0.2849(6) 0.053(5) Uani 1 1 d . . . 
H81A H 0.9706 0.6547 0.2554 0.080 Uiso 1 1 calc R . . 
H81B H 0.9513 0.5971 0.2848 0.080 Uiso 1 1 calc R . . 
H81C H 1.0888 0.6280 0.2742 0.080 Uiso 1 1 calc R . . 
C82 C 0.5524(16) 0.6402(8) 0.3034(7) 0.044(4) Uani 1 1 d . . . 
C83 C 0.5366(17) 0.5709(8) 0.3077(8) 0.093(7) Uani 1 1 d . . . 
H83A H 0.6087 0.5556 0.2957 0.139 Uiso 1 1 calc R . . 
H83B H 0.4569 0.5427 0.2806 0.139 Uiso 1 1 calc R . . 
H83C H 0.5344 0.5707 0.3495 0.139 Uiso 1 1 calc R . . 
C84 C 0.5416(18) 0.6344(9) 0.2356(8) 0.106(8) Uani 1 1 d . . . 
H84A H 0.6138 0.6205 0.2221 0.159 Uiso 1 1 calc R . . 
H84B H 0.5425 0.6760 0.2294 0.159 Uiso 1 1 calc R . . 
H84C H 0.4617 0.6029 0.2123 0.159 Uiso 1 1 calc R . . 
C85 C 0.4377(17) 0.6624(9) 0.3227(9) 0.124(9) Uani 1 1 d . . . 
H85A H 0.3583 0.6325 0.2968 0.186 Uiso 1 1 calc R . . 
H85B H 0.4432 0.7053 0.3186 0.186 Uiso 1 1 calc R . . 
H85C H 0.4386 0.6636 0.3650 0.186 Uiso 1 1 calc R . . 
C86 C 0.8215(14) 0.8510(7) 0.4602(6) 0.032(4) Uani 1 1 d . . . 
C87 C 0.7095(14) 0.8741(6) 0.4339(6) 0.043(4) Uani 1 1 d . . . 
H87A H 0.7038 0.8669 0.3903 0.065 Uiso 1 1 calc R . . 
H87B H 0.7242 0.9199 0.4539 0.065 Uiso 1 1 calc R . . 
H87C H 0.6297 0.8502 0.4408 0.065 Uiso 1 1 calc R . . 
C88 C 0.9444(14) 0.8963(6) 0.4519(6) 0.049(4) Uani 1 1 d . . . 
H88A H 0.9470 0.8864 0.4088 0.074 Uiso 1 1 calc R . . 
H88B H 1.0202 0.8898 0.4745 0.074 Uiso 1 1 calc R . . 
H88C H 0.9427 0.9409 0.4673 0.074 Uiso 1 1 calc R . . 
C89 C 0.8192(13) 0.8671(7) 0.5300(6) 0.036(4) Uani 1 1 d . . . 
H89A H 0.8221 0.9129 0.5456 0.043 Uiso 1 1 calc R . . 
H89B H 0.7375 0.8416 0.5347 0.043 Uiso 1 1 calc R . . 
C90 C 0.9224(14) 0.9116(7) 0.6712(6) 0.031(4) Uani 1 1 d . . . 
C91 C 0.9783(16) 0.9230(7) 0.7376(7) 0.036(4) Uani 1 1 d . . . 
C92 C 1.0622(15) 0.8912(8) 0.7564(7) 0.048(5) Uani 1 1 d . . . 
H92 H 1.0868 0.8614 0.7268 0.057 Uiso 1 1 calc R . . 
C93 C 1.1135(17) 0.9015(8) 0.8189(8) 0.064(5) Uani 1 1 d . . . 
H93 H 1.1706 0.8785 0.8306 0.077 Uiso 1 1 calc R . . 
C94 C 1.0775(18) 0.9470(9) 0.8637(8) 0.064(6) Uani 1 1 d . . . 
H94 H 1.1132 0.9560 0.9055 0.077 Uiso 1 1 calc R . . 
C95 C 0.9907(18) 0.9772(8) 0.8453(7) 0.059(5) Uani 1 1 d . . . 
H95 H 0.9605 1.0048 0.8744 0.071 Uiso 1 1 calc R . . 
C96 C 0.9465(16) 0.9674(7) 0.7833(7) 0.051(5) Uani 1 1 d . . . 
H96 H 0.8926 0.9918 0.7716 0.061 Uiso 1 1 calc R . . 
C97 C 0.8301(14) 0.9505(7) 0.6557(6) 0.031(4) Uani 1 1 d . . . 
C98 C 0.6951(16) 0.9258(8) 0.6495(6) 0.045(4) Uani 1 1 d . . . 
H98 H 0.6623 0.8864 0.6571 0.055 Uiso 1 1 calc R . . 
C99 C 0.6120(16) 0.9603(9) 0.6320(7) 0.054(5) Uani 1 1 d . . . 
H99 H 0.5227 0.9445 0.6279 0.064 Uiso 1 1 calc R . . 
C100 C 0.6614(18) 1.0179(8) 0.6206(7) 0.051(5) Uani 1 1 d . . . 
H100 H 0.6046 1.0399 0.6068 0.062 Uiso 1 1 calc R . . 
C101 C 0.7916(16) 1.0437(7) 0.6291(7) 0.045(4) Uani 1 1 d . . . 
H101 H 0.8241 1.0839 0.6230 0.054 Uiso 1 1 calc R . . 
C102 C 0.8750(15) 1.0095(7) 0.6470(6) 0.038(4) Uani 1 1 d . . . 
H102 H 0.9643 1.0273 0.6532 0.046 Uiso 1 1 calc R . . 
C103 C 0.441(2) -0.0084(11) 0.0115(10) 0.105(7) Uiso 1 1 d . . . 
C104 C 0.452(3) 0.0196(13) 0.0785(13) 0.159(11) Uiso 1 1 d . . . 
C105 C 0.332(4) 0.0012(16) 0.0961(15) 0.232(15) Uiso 1 1 d . . . 
C106 C 0.437(3) 0.5014(17) 0.4736(14) 0.207(15) Uiso 1 1 d . . . 
C107 C 0.319(4) 0.5034(17) 0.4395(17) 0.212(15) Uiso 1 1 d . . . 
C108 C 0.232(4) 0.4767(16) 0.3850(16) 0.223(16) Uiso 1 1 d . . . 

loop_ 
_atom_site_aniso_label 
_atom_site_aniso_U_11 
_atom_site_aniso_U_22 
_atom_site_aniso_U_33 
_atom_site_aniso_U_23 
_atom_site_aniso_U_13 
_atom_site_aniso_U_12 
U1 0.0246(4) 0.0219(4) 0.0305(4) 0.0080(3) 0.0059(3) 0.0062(3) 
U2 0.0299(4) 0.0406(5) 0.0286(4) 0.0100(4) 0.0049(4) 0.0100(4) 
N1 0.023(7) 0.016(7) 0.015(6) -0.001(5) 0.009(6) 0.000(5) 
N2 0.047(9) 0.012(7) 0.039(8) 0.010(6) 0.033(7) 0.012(6) 
N3 0.029(8) 0.043(8) 0.028(8) 0.026(7) 0.022(7) 0.025(7) 
N4 0.012(7) 0.035(8) 0.033(8) 0.003(6) 0.003(6) 0.000(6) 
N5 0.029(8) 0.032(8) 0.041(9) 0.007(7) 0.016(7) 0.012(7) 
N6 0.049(9) 0.026(8) 0.011(7) 0.002(6) 0.007(7) 0.003(7) 
C1 0.062(13) 0.029(10) 0.042(11) 0.015(9) 0.008(10) 0.025(10) 
C2 0.029(10) 0.014(9) 0.049(11) 0.004(8) 0.003(9) 0.011(8) 
C3 0.056(12) 0.021(9) 0.025(9) 0.009(8) 0.016(9) 0.002(8) 
C4 0.007(8) 0.021(8) 0.043(9) -0.002(7) -0.010(8) -0.006(7) 
C5 0.058(12) 0.015(9) 0.046(11) 0.019(8) 0.025(10) 0.014(8) 
C6 0.080(15) 0.066(14) 0.057(13) 0.024(11) -0.026(11) 0.033(12) 
C7 0.026(10) 0.051(11) 0.071(12) 0.027(10) 0.006(9) 0.026(9) 
C8 0.063(13) 0.033(10) 0.049(11) 0.009(9) 0.002(9) 0.021(9) 
C9 0.074(14) 0.026(10) 0.070(12) 0.016(9) 0.012(11) 0.010(9) 
C10 0.090(15) 0.056(12) 0.063(13) 0.035(10) 0.030(12) 0.011(11) 
C11 0.037(10) 0.026(9) 0.028(9) 0.008(8) 0.007(8) 0.016(8) 
C12 0.035(10) 0.031(10) 0.032(10) 0.010(8) 0.009(9) 0.013(8) 
C13 0.030(10) 0.039(10) 0.027(9) 0.012(8) 0.006(8) 0.015(8) 
C14 0.033(10) 0.042(11) 0.038(10) 0.018(9) 0.014(9) 0.016(9) 
C15 0.027(10) 0.030(10) 0.032(10) 0.000(8) 0.001(8) 0.008(8) 
C16 0.062(12) 0.033(10) 0.054(11) 0.022(9) 0.027(9) 0.029(9) 
C17 0.055(12) 0.039(11) 0.040(10) -0.008(9) 0.006(9) 0.016(9) 
C18 0.028(11) 0.106(15) 0.036(10) 0.014(10) 0.001(9) 0.014(10) 
C19 0.051(12) 0.047(11) 0.089(14) 0.027(11) 0.033(11) 0.006(9) 
C20 0.076(14) 0.043(11) 0.057(12) 0.010(10) 0.012(11) 0.030(10) 
C21 0.011(8) 0.008(8) 0.033(9) 0.000(7) -0.007(7) -0.004(7) 
C22 0.039(10) 0.006(8) 0.032(9) 0.004(7) 0.006(8) 0.007(8) 
C23 0.036(11) 0.031(10) 0.038(10) 0.000(8) 0.000(9) 0.010(9) 
C24 0.035(9) 0.023(8) 0.022(8) -0.020(7) 0.001(7) 0.012(7) 
C25 0.029(9) 0.032(10) 0.035(9) 0.004(8) 0.014(8) 0.005(8) 
C26 0.027(9) 0.016(8) 0.035(9) 0.007(7) 0.019(8) 0.016(7) 
C27 0.018(9) 0.027(9) 0.038(10) 0.002(8) 0.000(8) 0.004(8) 
C28 0.032(10) 0.040(10) 0.039(10) 0.008(8) -0.001(8) 0.009(8) 
C29 0.042(12) 0.050(11) 0.058(12) 0.009(10) -0.001(10) 0.015(9) 
C30 0.033(12) 0.099(15) 0.040(11) -0.024(10) -0.010(9) 0.022(11) 
C31 0.024(10) 0.044(11) 0.055(12) -0.019(9) 0.001(9) 0.020(9) 
C32 0.074(19) 0.21(3) 0.18(3) -0.10(2) 0.030(19) 0.08(2) 
C33 0.25(3) 0.13(2) 0.105(19) 0.050(17) 0.13(2) 0.12(2) 
C34 0.29(4) 0.11(2) 0.25(3) 0.14(2) 0.23(3) 0.15(2) 
C35 0.051(11) 0.017(9) 0.025(9) 0.003(7) 0.019(9) -0.003(8) 
C36 0.011(8) 0.039(10) 0.034(9) 0.014(8) -0.006(7) 0.004(7) 
C37 0.046(11) 0.022(9) 0.031(9) -0.001(7) 0.012(8) -0.008(8) 
C38 0.029(10) 0.021(9) 0.045(10) 0.007(8) 0.017(9) -0.009(7) 
C39 0.027(10) 0.023(10) 0.045(11) 0.008(9) -0.009(9) 0.013(8) 
C40 0.041(11) 0.035(10) 0.016(9) 0.007(8) 0.006(9) 0.013(9) 
C41 0.042(12) 0.092(15) 0.044(12) 0.010(11) 0.024(10) 0.022(11) 
C42 0.063(14) 0.115(17) 0.043(12) 0.031(12) 0.030(12) 0.044(13) 
C43 0.091(17) 0.088(16) 0.016(10) 0.001(11) 0.002(11) 0.055(14) 
C44 0.072(15) 0.057(13) 0.027(11) 0.002(9) 0.001(10) 0.023(11) 
C45 0.042(12) 0.049(12) 0.035(11) 0.006(9) 0.000(9) 0.013(10) 
C46 0.016(9) 0.038(10) 0.021(8) -0.011(8) -0.007(7) 0.008(8) 
C47 0.058(12) 0.013(9) 0.036(9) 0.004(8) 0.000(9) 0.015(8) 
C48 0.076(15) 0.041(12) 0.027(10) 0.006(9) -0.015(11) -0.027(11) 
C49 0.036(13) 0.097(18) 0.055(13) 0.037(13) 0.007(11) -0.010(12) 
C50 0.022(11) 0.100(17) 0.094(16) 0.039(14) 0.020(11) 0.004(12) 
C51 0.045(12) 0.035(10) 0.047(11) 0.004(9) 0.000(9) 0.016(9) 
C52 0.034(11) 0.037(11) 0.050(12) 0.025(10) 0.001(9) 0.003(9) 
C53 0.031(11) 0.063(13) 0.034(11) 0.006(10) -0.010(9) -0.007(10) 
C54 0.032(11) 0.040(11) 0.042(11) 0.006(9) 0.004(9) -0.001(9) 
C55 0.038(11) 0.047(12) 0.065(13) 0.031(11) 0.012(10) 0.018(10) 
C56 0.014(9) 0.070(13) 0.035(11) 0.018(10) -0.003(8) -0.008(9) 
C57 0.079(15) 0.074(13) 0.066(13) 0.044(11) 0.021(12) -0.020(11) 
C58 0.021(10) 0.077(14) 0.058(12) -0.008(11) 0.003(9) 0.005(10) 
C59 0.029(11) 0.086(15) 0.092(14) 0.038(12) -0.006(10) 0.022(11) 
C60 0.026(11) 0.121(17) 0.045(12) 0.010(11) -0.013(9) 0.001(11) 
C61 0.048(12) 0.039(11) 0.095(15) 0.011(11) 0.007(11) 0.002(9) 
C62 0.038(11) 0.038(11) 0.027(10) 0.003(9) 0.004(9) -0.002(9) 
C63 0.068(14) 0.038(11) 0.034(11) 0.008(9) 0.025(11) 0.015(10) 
C64 0.027(10) 0.019(9) 0.064(13) 0.019(9) 0.026(10) 0.002(8) 
C65 0.075(14) 0.018(9) 0.028(10) 0.004(8) 0.003(10) -0.006(9) 
C66 0.030(10) 0.033(10) 0.048(11) 0.012(9) 0.002(9) 0.012(9) 
C67 0.094(16) 0.074(13) 0.037(11) 0.028(10) -0.004(11) 0.018(12) 
C68 0.085(15) 0.043(12) 0.075(13) 0.029(10) 0.040(12) 0.020(11) 
C69 0.022(10) 0.044(11) 0.077(12) 0.022(10) -0.012(9) 0.006(9) 
C70 0.073(14) 0.046(11) 0.050(12) 0.008(9) 0.023(10) 0.008(10) 
C71 0.104(17) 0.068(14) 0.099(16) 0.033(12) 0.036(14) 0.043(13) 
C72 0.033(10) 0.021(9) 0.045(10) 0.017(8) 0.033(9) 0.012(8) 
C73 0.017(9) 0.031(10) 0.032(10) 0.011(8) 0.007(8) 0.011(8) 
C74 0.045(11) 0.030(9) 0.025(9) 0.001(8) 0.011(9) 0.021(9) 
C75 0.027(10) 0.049(11) 0.029(10) 0.003(9) 0.008(8) 0.009(9) 
C76 0.045(12) 0.036(10) 0.034(10) 0.008(9) 0.013(9) 0.028(9) 
C77 0.039(11) 0.034(10) 0.018(9) 0.003(8) 0.012(8) 0.009(9) 
C78 0.037(11) 0.038(10) 0.031(10) 0.007(9) 0.008(8) 0.011(9) 
C79 0.052(12) 0.070(13) 0.046(11) 0.018(10) 0.021(10) 0.022(11) 
C80 0.031(10) 0.080(13) 0.037(10) 0.014(10) 0.008(8) 0.019(10) 
C81 0.056(12) 0.065(12) 0.042(11) 0.006(10) 0.009(9) 0.035(10) 
C82 0.048(13) 0.044(11) 0.036(11) 0.007(9) 0.007(10) 0.010(10) 
C83 0.078(16) 0.077(16) 0.118(18) 0.039(14) 0.003(14) 0.007(13) 
C84 0.068(17) 0.14(2) 0.068(15) 0.009(14) -0.010(13) -0.022(14) 
C85 0.026(13) 0.111(19) 0.16(2) -0.063(16) -0.015(14) 0.021(13) 
C86 0.034(10) 0.025(10) 0.025(9) -0.008(8) 0.002(8) 0.005(8) 
C87 0.077(13) 0.033(10) 0.023(9) 0.003(8) 0.004(9) 0.030(9) 
C88 0.043(11) 0.041(10) 0.057(11) 0.010(9) 0.006(9) 0.005(9) 
C89 0.026(10) 0.031(10) 0.048(11) 0.000(8) 0.002(8) 0.020(8) 
C90 0.033(10) 0.030(10) 0.021(9) 0.003(8) 0.003(8) -0.005(8) 
C91 0.061(13) 0.023(10) 0.027(10) 0.002(9) 0.016(9) 0.017(9) 
C92 0.054(12) 0.057(12) 0.021(10) 0.004(9) -0.003(9) 0.009(10) 
C93 0.068(14) 0.074(15) 0.049(13) 0.012(11) 0.014(11) 0.021(12) 
C94 0.075(16) 0.060(14) 0.033(12) 0.008(11) 0.001(11) -0.016(11) 
C95 0.075(15) 0.060(14) 0.032(12) 0.010(10) 0.013(11) 0.002(11) 
C96 0.063(13) 0.033(11) 0.048(12) 0.017(10) 0.004(10) -0.003(9) 
C97 0.034(10) 0.029(10) 0.025(9) -0.005(8) 0.007(8) 0.013(9) 
C98 0.042(12) 0.045(11) 0.041(10) 0.004(9) 0.017(10) 0.001(10) 
C99 0.026(11) 0.062(14) 0.057(13) -0.009(11) 0.013(10) 0.010(11) 
C100 0.063(14) 0.058(13) 0.032(10) 0.001(10) 0.000(10) 0.034(11) 
C101 0.040(12) 0.034(11) 0.055(12) 0.005(9) 0.006(10) 0.008(10) 
C102 0.039(11) 0.029(10) 0.037(10) -0.003(8) 0.010(9) 0.002(9) 

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

loop_ 
_geom_bond_atom_site_label_1 
_geom_bond_atom_site_label_2 
_geom_bond_distance 
_geom_bond_site_symmetry_2 
_geom_bond_publ_flag 
U1 N2 2.228(10) . ? 
U1 N1 2.315(9) . ? 
U1 N3 2.496(12) . ? 
U1 C4 2.742(13) . ? 
U1 C12 2.744(13) . ? 
U1 C3 2.758(13) . ? 
U1 C2 2.759(13) . ? 
U1 C11 2.790(13) . ? 
U1 C5 2.791(12) . ? 
U1 C13 2.801(13) . ? 
U1 C1 2.811(14) . ? 
U1 C15 2.851(14) . ? 
U2 N5 2.235(11) . ? 
U2 N4 2.261(11) . ? 
U2 N6 2.454(12) . ? 
U2 C66 2.736(14) . ? 
U2 C64 2.763(13) . ? 
U2 C56 2.785(15) . ? 
U2 C65 2.773(14) . ? 
U2 C52 2.786(14) . ? 
U2 C62 2.794(14) . ? 
U2 C63 2.801(15) . ? 
U2 C55 2.849(17) . ? 
U2 C53 2.867(16) . ? 
N1 C21 1.404(14) . ? 
N2 N3 1.364(13) . ? 
N2 C38 1.461(14) . ? 
N3 C39 1.325(16) . ? 
N4 C72 1.367(16) . ? 
N5 N6 1.357(14) . ? 
N5 C89 1.489(15) . ? 
N6 C90 1.287(15) . ? 
C1 C2 1.406(18) . ? 
C1 C5 1.428(19) . ? 
C1 C6 1.536(19) . ? 
C2 C3 1.394(18) . ? 
C2 C7 1.569(17) . ? 
C3 C4 1.398(17) . ? 
C3 C8 1.495(16) . ? 
C4 C5 1.455(18) . ? 
C4 C9 1.528(18) . ? 
C5 C10 1.492(16) . ? 
C11 C15 1.371(17) . ? 
C11 C12 1.412(17) . ? 
C11 C16 1.505(15) . ? 
C12 C13 1.411(16) . ? 
C12 C17 1.511(17) . ? 
C13 C14 1.442(18) . ? 
C13 C18 1.530(16) . ? 
C14 C15 1.361(17) . ? 
C14 C19 1.509(17) . ? 
C15 C20 1.566(18) . ? 
C21 C22 1.433(16) . ? 
C21 C26 1.437(16) . ? 
C22 C23 1.398(16) . ? 
C22 C27 1.534(18) . ? 
C23 C24 1.370(18) . ? 
C24 C25 1.354(16) . ? 
C24 C31 1.552(17) . ? 
C25 C26 1.395(15) . ? 
C26 C35 1.535(17) . ? 
C27 C28 1.517(16) . ? 
C27 C30 1.546(17) . ? 
C27 C29 1.555(17) . ? 
C31 C34 1.46(2) . ? 
C31 C32 1.47(2) . ? 
C31 C33 1.57(2) . ? 
C35 C38 1.530(17) . ? 
C35 C36 1.532(16) . ? 
C35 C37 1.569(16) . ? 
C39 C46 1.440(18) . ? 
C39 C40 1.491(17) . ? 
C40 C41 1.389(18) . ? 
C40 C45 1.403(18) . ? 
C41 C42 1.355(18) . ? 
C42 C43 1.38(2) . ? 
C43 C44 1.37(2) . ? 
C44 C45 1.372(17) . ? 
C46 C47 1.368(16) . ? 
C46 C51 1.459(17) . ? 
C47 C48 1.422(19) . ? 
C48 C49 1.39(2) . ? 
C49 C50 1.36(2) . ? 
C50 C51 1.388(19) . ? 
C52 C56 1.401(18) . ? 
C52 C53 1.395(19) . ? 
C52 C57 1.521(17) . ? 
C53 C54 1.406(18) . ? 
C53 C58 1.551(18) . ? 
C54 C55 1.365(19) . ? 
C54 C59 1.534(18) . ? 
C55 C56 1.404(18) . ? 
C55 C60 1.540(19) . ? 
C56 C61 1.562(19) . ? 
C62 C63 1.303(19) . ? 
C62 C66 1.398(18) . ? 
C62 C67 1.564(18) . ? 
C63 C64 1.41(2) . ? 
C63 C68 1.498(18) . ? 
C64 C65 1.443(19) . ? 
C64 C69 1.526(18) . ? 
C65 C66 1.370(19) . ? 
C65 C70 1.516(17) . ? 
C66 C71 1.532(19) . ? 
C72 C73 1.433(17) . ? 
C72 C77 1.479(17) . ? 
C73 C74 1.410(18) . ? 
C73 C78 1.542(18) . ? 
C74 C75 1.421(17) . ? 
C75 C76 1.409(17) . ? 
C75 C82 1.485(19) . ? 
C76 C77 1.391(18) . ? 
C77 C86 1.528(17) . ? 
C78 C79 1.511(17) . ? 
C78 C80 1.520(17) . ? 
C78 C81 1.554(17) . ? 
C82 C84 1.508(18) . ? 
C82 C85 1.51(2) . ? 
C82 C83 1.525(19) . ? 
C86 C89 1.550(16) . ? 
C86 C88 1.536(17) . ? 
C86 C87 1.517(17) . ? 
C90 C91 1.487(18) . ? 
C90 C97 1.508(18) . ? 
C91 C92 1.346(18) . ? 
C91 C96 1.377(18) . ? 
C92 C93 1.398(18) . ? 
C93 C94 1.40(2) . ? 
C94 C95 1.34(2) . ? 
C95 C96 1.375(18) . ? 
C97 C102 1.355(17) . ? 
C97 C98 1.408(19) . ? 
C98 C99 1.376(19) . ? 
C99 C100 1.363(19) . ? 
C100 C101 1.36(2) . ? 
C101 C102 1.375(18) . ? 
C103 C103 1.45(3) 2_655 ? 
C103 C104 1.48(3) . ? 
C104 C105 1.41(4) . ? 
C106 C107 1.41(4) . ? 
C106 C106 1.71(6) 2_666 ? 
C107 C108 1.35(4) . ? 

loop_ 
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle 
_geom_angle_site_symmetry_1 
_geom_angle_site_symmetry_3 
_geom_angle_publ_flag 
N2 U1 N1 81.9(4) . . ? 
N2 U1 N3 32.9(3) . . ? 
N1 U1 N3 114.5(3) . . ? 
N2 U1 C4 129.4(4) . . ? 
N1 U1 C4 100.2(4) . . ? 
N3 U1 C4 123.4(4) . . ? 
N2 U1 C12 93.1(4) . . ? 
N1 U1 C12 102.5(4) . . ? 
N3 U1 C12 81.3(4) . . ? 
C4 U1 C12 134.1(4) . . ? 
N2 U1 C3 103.9(4) . . ? 
N1 U1 C3 82.3(4) . . ? 
N3 U1 C3 112.0(4) . . ? 
C4 U1 C3 29.5(3) . . ? 
C12 U1 C3 162.9(4) . . ? 
N2 U1 C2 81.3(4) . . ? 
N1 U1 C2 97.3(4) . . ? 
N3 U1 C2 82.9(4) . . ? 
C4 U1 C2 48.2(4) . . ? 
C12 U1 C2 158.5(4) . . ? 
C3 U1 C2 29.3(4) . . ? 
N2 U1 C11 102.1(4) . . ? 
N1 U1 C11 76.1(4) . . ? 
N3 U1 C11 104.1(4) . . ? 
C4 U1 C11 127.7(4) . . ? 
C12 U1 C11 29.6(4) . . ? 
C3 U1 C11 143.2(5) . . ? 
C2 U1 C11 171.9(4) . . ? 
N2 U1 C5 118.5(4) . . ? 
N1 U1 C5 129.8(4) . . ? 
N3 U1 C5 98.4(4) . . ? 
C4 U1 C5 30.5(4) . . ? 
C12 U1 C5 119.8(4) . . ? 
C3 U1 C5 49.6(4) . . ? 
C2 U1 C5 48.7(4) . . ? 
C11 U1 C5 132.7(4) . . ? 
N2 U1 C13 114.9(4) . . ? 
N1 U1 C13 123.0(4) . . ? 
N3 U1 C13 91.5(4) . . ? 
C4 U1 C13 105.9(4) . . ? 
C12 U1 C13 29.5(3) . . ? 
C3 U1 C13 135.3(4) . . ? 
C2 U1 C13 137.4(4) . . ? 
C11 U1 C13 47.8(4) . . ? 
C5 U1 C13 91.1(4) . . ? 
N2 U1 C1 89.3(4) . . ? 
N1 U1 C1 126.4(4) . . ? 
N3 U1 C1 74.6(4) . . ? 
C4 U1 C1 48.8(4) . . ? 
C12 U1 C1 130.8(4) . . ? 
C3 U1 C1 48.8(4) . . ? 
C2 U1 C1 29.2(4) . . ? 
C11 U1 C1 156.5(4) . . ? 
C5 U1 C1 29.5(4) . . ? 
C13 U1 C1 108.7(4) . . ? 
N2 U1 C15 130.0(4) . . ? 
N1 U1 C15 79.8(4) . . ? 
N3 U1 C15 128.6(4) . . ? 
C4 U1 C15 99.6(4) . . ? 
C12 U1 C15 47.4(4) . . ? 
C3 U1 C15 119.0(4) . . ? 
C2 U1 C15 146.9(4) . . ? 
C11 U1 C15 28.1(4) . . ? 
C5 U1 C15 108.9(4) . . ? 
C13 U1 C15 46.7(4) . . ? 
C1 U1 C15 138.0(4) . . ? 
N5 U2 N4 80.9(4) . . ? 
N5 U2 N6 33.2(3) . . ? 
N4 U2 N6 113.7(4) . . ? 
N5 U2 C66 128.5(4) . . ? 
N4 U2 C66 101.4(4) . . ? 
N6 U2 C66 122.3(4) . . ? 
N5 U2 C64 80.5(4) . . ? 
N4 U2 C64 98.6(4) . . ? 
N6 U2 C64 81.4(4) . . ? 
C66 U2 C64 48.1(4) . . ? 
N5 U2 C56 92.7(5) . . ? 
N4 U2 C56 102.6(4) . . ? 
N6 U2 C56 80.7(4) . . ? 
C66 U2 C56 135.0(5) . . ? 
C64 U2 C56 156.5(5) . . ? 
N5 U2 C65 103.7(5) . . ? 
N4 U2 C65 83.4(4) . . ? 
N6 U2 C65 111.4(5) . . ? 
C66 U2 C65 28.8(4) . . ? 
C64 U2 C65 30.2(4) . . ? 
C56 U2 C65 163.4(5) . . ? 
N5 U2 C52 99.7(4) . . ? 
N4 U2 C52 75.9(4) . . ? 
N6 U2 C52 101.9(4) . . ? 
C66 U2 C52 131.1(5) . . ? 
C64 U2 C52 174.3(5) . . ? 
C56 U2 C52 29.1(4) . . ? 
C65 U2 C52 145.7(5) . . ? 
N5 U2 C62 117.5(4) . . ? 
N4 U2 C62 129.4(4) . . ? 
N6 U2 C62 97.9(4) . . ? 
C66 U2 C62 29.3(4) . . ? 
C64 U2 C62 46.8(4) . . ? 
C56 U2 C62 121.4(4) . . ? 
C65 U2 C62 47.6(4) . . ? 
C52 U2 C62 136.2(5) . . ? 
N5 U2 C63 90.6(5) . . ? 
N4 U2 C63 127.6(5) . . ? 
N6 U2 C63 75.2(4) . . ? 
C66 U2 C63 47.1(4) . . ? 
C64 U2 C63 29.4(4) . . ? 
C56 U2 C63 129.6(5) . . ? 
C65 U2 C63 48.5(4) . . ? 
C52 U2 C63 155.9(5) . . ? 
C62 U2 C63 26.9(4) . . ? 
N5 U2 C55 115.5(5) . . ? 
N4 U2 C55 121.4(4) . . ? 
N6 U2 C55 92.5(4) . . ? 
C66 U2 C55 106.8(5) . . ? 
C64 U2 C55 138.0(5) . . ? 
C56 U2 C55 28.8(4) . . ? 
C65 U2 C55 135.6(5) . . ? 
C52 U2 C55 47.0(4) . . ? 
C62 U2 C55 93.9(4) . . ? 
C63 U2 C55 108.9(5) . . ? 
N5 U2 C53 127.8(5) . . ? 
N4 U2 C53 78.9(4) . . ? 
N6 U2 C53 127.4(4) . . ? 
C66 U2 C53 102.6(5) . . ? 
C64 U2 C53 149.9(5) . . ? 
C56 U2 C53 47.0(5) . . ? 
C65 U2 C53 120.9(5) . . ? 
C52 U2 C53 28.5(4) . . ? 
C62 U2 C53 112.5(5) . . ? 
C63 U2 C53 138.8(5) . . ? 
C55 U2 C53 45.6(4) . . ? 
C21 N1 U1 133.2(8) . . ? 
N3 N2 C38 124.5(12) . . ? 
N3 N2 U1 84.4(7) . . ? 
C38 N2 U1 150.2(9) . . ? 
C39 N3 N2 128.9(12) . . ? 
C39 N3 U1 168.3(9) . . ? 
N2 N3 U1 62.7(7) . . ? 
C72 N4 U2 136.2(8) . . ? 
N6 N5 C89 126.7(11) . . ? 
N6 N5 U2 82.3(8) . . ? 
C89 N5 U2 148.9(9) . . ? 
C90 N6 N5 129.6(13) . . ? 
C90 N6 U2 165.9(10) . . ? 
N5 N6 U2 64.5(7) . . ? 
C2 C1 C5 107.6(14) . . ? 
C2 C1 C6 124.6(15) . . ? 
C5 C1 C6 126.7(14) . . ? 
C2 C1 U1 73.3(8) . . ? 
C5 C1 U1 74.5(8) . . ? 
C6 C1 U1 127.5(9) . . ? 
C3 C2 C1 110.5(13) . . ? 
C3 C2 C7 125.8(14) . . ? 
C1 C2 C7 123.3(14) . . ? 
C3 C2 U1 75.3(8) . . ? 
C1 C2 U1 77.4(8) . . ? 
C7 C2 U1 120.2(8) . . ? 
C2 C3 C4 107.0(13) . . ? 
C2 C3 C8 126.9(14) . . ? 
C4 C3 C8 125.1(15) . . ? 
C2 C3 U1 75.4(8) . . ? 
C4 C3 U1 74.7(8) . . ? 
C8 C3 U1 124.3(9) . . ? 
C3 C4 C5 109.3(12) . . ? 
C3 C4 C9 126.8(14) . . ? 
C5 C4 C9 123.3(13) . . ? 
C3 C4 U1 75.9(8) . . ? 
C5 C4 U1 76.6(7) . . ? 
C9 C4 U1 120.8(9) . . ? 
C1 C5 C4 105.6(12) . . ? 
C1 C5 C10 124.9(15) . . ? 
C4 C5 C10 128.6(14) . . ? 
C1 C5 U1 76.0(7) . . ? 
C4 C5 U1 72.9(7) . . ? 
C10 C5 U1 124.7(9) . . ? 
C15 C11 C12 107.8(12) . . ? 
C15 C11 C16 126.2(14) . . ? 
C12 C11 C16 124.9(13) . . ? 
C15 C11 U1 78.4(8) . . ? 
C12 C11 U1 73.4(8) . . ? 
C16 C11 U1 123.4(9) . . ? 
C11 C12 C13 106.8(13) . . ? 
C11 C12 C17 127.9(12) . . ? 
C13 C12 C17 124.7(14) . . ? 
C11 C12 U1 77.0(8) . . ? 
C13 C12 U1 77.5(8) . . ? 
C17 C12 U1 118.8(9) . . ? 
C12 C13 C14 107.7(12) . . ? 
C12 C13 C18 127.7(14) . . ? 
C14 C13 C18 121.8(12) . . ? 
C12 C13 U1 73.0(8) . . ? 
C14 C13 U1 78.9(8) . . ? 
C18 C13 U1 129.2(9) . . ? 
C15 C14 C13 106.1(12) . . ? 
C15 C14 C19 128.3(15) . . ? 
C13 C14 C19 124.4(13) . . ? 
C15 C14 U1 74.6(8) . . ? 
C13 C14 U1 71.8(8) . . ? 
C19 C14 U1 128.4(9) . . ? 
C14 C15 C11 111.5(14) . . ? 
C14 C15 C20 123.4(14) . . ? 
C11 C15 C20 124.4(13) . . ? 
C14 C15 U1 78.0(9) . . ? 
C11 C15 U1 73.5(8) . . ? 
C20 C15 U1 124.0(9) . . ? 
N1 C21 C22 121.5(11) . . ? 
N1 C21 C26 122.0(11) . . ? 
C22 C21 C26 116.6(12) . . ? 
C23 C22 C21 118.2(13) . . ? 
C23 C22 C27 118.5(13) . . ? 
C21 C22 C27 123.1(12) . . ? 
C24 C23 C22 121.9(13) . . ? 
C25 C24 C23 118.1(13) . . ? 
C25 C24 C31 122.4(13) . . ? 
C23 C24 C31 119.4(13) . . ? 
C24 C25 C26 123.3(13) . . ? 
C25 C26 C21 117.1(12) . . ? 
C25 C26 C35 119.5(12) . . ? 
C21 C26 C35 123.0(11) . . ? 
C28 C27 C22 110.9(11) . . ? 
C28 C27 C30 106.0(11) . . ? 
C22 C27 C30 113.3(11) . . ? 
C28 C27 C29 110.9(11) . . ? 
C22 C27 C29 110.2(11) . . ? 
C30 C27 C29 105.4(12) . . ? 
C34 C31 C32 114.5(17) . . ? 
C34 C31 C24 110.7(14) . . ? 
C32 C31 C24 113.2(13) . . ? 
C34 C31 C33 105.4(15) . . ? 
C32 C31 C33 103.1(16) . . ? 
C24 C31 C33 109.4(13) . . ? 
C38 C35 C36 109.5(11) . . ? 
C38 C35 C26 116.5(11) . . ? 
C36 C35 C26 111.4(12) . . ? 
C38 C35 C37 103.0(12) . . ? 
C36 C35 C37 106.8(10) . . ? 
C26 C35 C37 108.9(10) . . ? 
N2 C38 C35 113.3(12) . . ? 
N3 C39 C46 126.4(13) . . ? 
N3 C39 C40 115.5(13) . . ? 
C46 C39 C40 118.0(13) . . ? 
C41 C40 C45 116.7(14) . . ? 
C41 C40 C39 124.3(15) . . ? 
C45 C40 C39 118.9(14) . . ? 
C42 C41 C40 122.2(17) . . ? 
C41 C42 C43 120.3(17) . . ? 
C42 C43 C44 119.2(16) . . ? 
C45 C44 C43 120.6(17) . . ? 
C44 C45 C40 120.9(15) . . ? 
C47 C46 C51 117.9(14) . . ? 
C47 C46 C39 123.1(13) . . ? 
C51 C46 C39 119.0(13) . . ? 
C46 C47 C48 120.5(15) . . ? 
C49 C48 C47 119.8(16) . . ? 
C50 C49 C48 121.3(17) . . ? 
C49 C50 C51 120.0(17) . . ? 
C50 C51 C46 120.5(14) . . ? 
C56 C52 C53 107.5(14) . . ? 
C56 C52 C57 125.4(15) . . ? 
C53 C52 C57 125.7(16) . . ? 
C56 C52 U2 75.4(8) . . ? 
C53 C52 U2 79.0(8) . . ? 
C57 C52 U2 122.9(9) . . ? 
C52 C53 C54 109.2(15) . . ? 
C52 C53 C58 126.4(15) . . ? 
C54 C53 C58 123.5(16) . . ? 
C52 C53 U2 72.5(9) . . ? 
C54 C53 U2 77.7(9) . . ? 
C58 C53 U2 125.2(9) . . ? 
C55 C54 C53 106.3(15) . . ? 
C55 C54 C59 125.5(15) . . ? 
C53 C54 C59 127.1(15) . . ? 
C55 C54 U2 73.7(9) . . ? 
C53 C54 U2 74.1(9) . . ? 
C59 C54 U2 127.1(9) . . ? 
C54 C55 C56 110.7(15) . . ? 
C54 C55 C60 123.0(14) . . ? 
C56 C55 C60 124.5(16) . . ? 
C54 C55 U2 78.9(10) . . ? 
C56 C55 U2 73.1(9) . . ? 
C60 C55 U2 127.4(10) . . ? 
C52 C56 C55 106.4(15) . . ? 
C52 C56 C61 124.9(14) . . ? 
C55 C56 C61 128.5(15) . . ? 
C52 C56 U2 75.4(9) . . ? 
C55 C56 U2 78.1(9) . . ? 
C61 C56 U2 116.3(9) . . ? 
C63 C62 C66 110.2(15) . . ? 
C63 C62 C67 125.7(16) . . ? 
C66 C62 C67 124.0(15) . . ? 
C63 C62 U2 76.8(10) . . ? 
C66 C62 U2 73.1(8) . . ? 
C67 C62 U2 120.4(9) . . ? 
C62 C63 C64 108.9(14) . . ? 
C62 C63 C68 127.4(16) . . ? 
C64 C63 C68 122.1(16) . . ? 
C62 C63 U2 76.2(10) . . ? 
C64 C63 U2 73.8(8) . . ? 
C68 C63 U2 127.8(10) . . ? 
C63 C64 C65 106.6(14) . . ? 
C63 C64 C69 128.6(15) . . ? 
C65 C64 C69 123.5(16) . . ? 
C63 C64 U2 76.8(9) . . ? 
C65 C64 U2 75.3(8) . . ? 
C69 C64 U2 124.0(8) . . ? 
C66 C65 C64 105.6(13) . . ? 
C66 C65 C70 126.4(16) . . ? 
C64 C65 C70 126.8(16) . . ? 
C66 C65 U2 74.1(9) . . ? 
C64 C65 U2 74.5(8) . . ? 
C70 C65 U2 126.0(9) . . ? 
C65 C66 C62 108.7(14) . . ? 
C65 C66 C71 121.9(16) . . ? 
C62 C66 C71 128.7(16) . . ? 
C65 C66 U2 77.1(8) . . ? 
C62 C66 U2 77.7(9) . . ? 
C71 C66 U2 119.7(10) . . ? 
N4 C72 C73 123.4(12) . . ? 
N4 C72 C77 122.3(13) . . ? 
C73 C72 C77 114.0(14) . . ? 
C74 C73 C72 120.5(13) . . ? 
C74 C73 C78 117.5(13) . . ? 
C72 C73 C78 121.8(13) . . ? 
C75 C74 C73 124.3(13) . . ? 
C74 C75 C76 113.6(14) . . ? 
C74 C75 C82 122.4(14) . . ? 
C76 C75 C82 124.0(14) . . ? 
C77 C76 C75 124.4(14) . . ? 
C76 C77 C72 120.1(13) . . ? 
C76 C77 C86 117.3(13) . . ? 
C72 C77 C86 122.0(14) . . ? 
C79 C78 C80 111.0(13) . . ? 
C79 C78 C81 106.8(12) . . ? 
C80 C78 C81 105.4(12) . . ? 
C79 C78 C73 109.8(12) . . ? 
C80 C78 C73 111.2(11) . . ? 
C81 C78 C73 112.5(13) . . ? 
C75 C82 C84 112.0(13) . . ? 
C75 C82 C85 113.7(14) . . ? 
C84 C82 C85 107.6(15) . . ? 
C75 C82 C83 109.8(14) . . ? 
C84 C82 C83 105.5(14) . . ? 
C85 C82 C83 107.8(15) . . ? 
C77 C86 C89 117.7(11) . . ? 
C77 C86 C88 108.4(11) . . ? 
C89 C86 C88 108.9(12) . . ? 
C77 C86 C87 113.1(12) . . ? 
C89 C86 C87 103.0(11) . . ? 
C88 C86 C87 105.0(11) . . ? 
N5 C89 C86 114.0(11) . . ? 
N6 C90 C91 117.7(14) . . ? 
N6 C90 C97 124.5(13) . . ? 
C91 C90 C97 117.7(13) . . ? 
C92 C91 C96 116.5(15) . . ? 
C92 C91 C90 122.5(14) . . ? 
C96 C91 C90 121.0(15) . . ? 
C91 C92 C93 122.4(16) . . ? 
C94 C93 C92 118.9(17) . . ? 
C95 C94 C93 118.9(17) . . ? 
C94 C95 C96 120.0(17) . . ? 
C91 C96 C95 123.1(16) . . ? 
C102 C97 C98 118.6(14) . . ? 
C102 C97 C90 120.9(14) . . ? 
C98 C97 C90 120.5(14) . . ? 
C99 C98 C97 119.6(15) . . ? 
C100 C99 C98 119.6(16) . . ? 
C101 C100 C99 121.4(16) . . ? 
C100 C101 C102 119.1(15) . . ? 
C97 C102 C101 121.6(15) . . ? 
C103 C103 C104 116(3) 2_655 . ? 
C105 C104 C103 112(3) . . ? 
C107 C106 C106 168(4) . 2_666 ? 
C106 C107 C108 144(4) . . ? 

_refine_diff_density_max    1.721 
_refine_diff_density_min   -2.592 
_refine_diff_density_rms    0.160 

#===END