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

#######################################################################
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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_JK1190

# 5. CRYSTAL DATA

_chemical_compound_source        ?
_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_chemical_name_systematic        
; ?
;
_chemical_formula_sum            'C57 H66 N3 O1 S2 U1'
_chemical_formula_moiety         'C53 H56 N3 S2 U1,C4 H10 O1'
_chemical_formula_structural     ?
_chemical_formula_weight         1111.34
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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                   11.8172(4)
_cell_length_b                   19.4061(7)
_cell_length_c                   24.4379(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.239(3)
_cell_angle_gamma                90.00
_cell_volume                     5531.5(3)
_cell_measurement_reflns_used    9791
_cell_measurement_theta_min      2
_cell_measurement_theta_max      68
_cell_formula_units_z            4
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_diffrn_radiation_type           CU-K\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    9.251
_cell_measurement_temperature    150.0(2)
_exptl_crystal_F_000             2244

# 6. DATA COLLECTION

_diffrn_ambient_temperature      150.0(2)
_diffrn_measurement_device_type  Rigaku_Rapid_II
_diffrn_radiation_monochromator  'confocal optics'
_diffrn_measurement_method       ω
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.4723
_exptl_absorpt_correction_T_max  0.6297
_diffrn_reflns_number            51617
_diffrn_measured_fraction_theta_max 0.9550
_diffrn_reflns_theta_full        68.5
_diffrn_measured_fraction_theta_full 0.9550
_reflns_number_total             9730
_reflns_number_gt                8699
_reflns_threshold_expression     >2.0σ(I)
_diffrn_reflns_av_R_equivalents  0.0940
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         68.50
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_max       29
_diffrn_special_details          'mosaicity from Denzo/Scalepack is 0.74'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?
_diffrn_measurement_details      
;
Data were collected on a Rigaku Rapid which has a quarter 
chi circle and a 200 degree curved image plate at a fixed 
distance of 127.4mm.  Strategy was optimized using the 
CrystalClear software.  The completeness is the best 
that can be obtained with this geometry. The missing data are not cusp 
data but mostly high angle data.
Also the use of HKL2000/SCALEPACK lowers the number 
of observed data as inconsistent equivalents are removed 
from the data set and not included in the collected total
;

# 7. REFINEMENT DATA


_refine_special_details          
;
Residual electron density was adjusted using the SQUEEZE option in program 
PLATON (Spek, 2003).
 
Outlier data were removed using a local program based on the method of Prince
and Nicholson.


Refinement on F² for ALL reflections except for   0 with very negative F²
or flagged by the user for potential systematic errors.  Weighted R-factors
wR and all goodnesses of fit S are based on F², conventional R-factors R
are based on F, with F set to zero for negative F². The observed criterion
of F² > 2sigma(F²) is used only for calculating R_factor_obs 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_R_factor_all          0.069
_refine_ls_R_factor_gt           0.065
_refine_ls_wR_factor_ref         0.194
_refine_ls_wR_factor_gt          0.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9730
_refine_ls_number_parameters     588
_refine_ls_number_restraints     0
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_weighting_scheme      'calc '
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1458P)²+5.7493P] where P=(Fo²+2Fc²)/3'

_refine_ls_shift/su_max          0.001
_refine_diff_density_max         4.14
_refine_diff_density_min         -1.76
_refine_ls_extinction_method     none

# 8. COMPUTING DATA


_computing_data_collection       'CrystalClear(Rigaku, 2001)'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_structure_solution    
;
 PATTY (DIRDIF, Beurskins, 2008)
;
_computing_structure_refinement  'SHELX97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 2003)
;
_computing_publication_material  'SHELX97(Sheldrick, 2008) and local programs'
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 0.000 0.500 363 86 ' '
2 0.500 0.500 1.000 363 86 ' '
_platon_squeeze_details          
;                                                                       
;

# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS



loop_
_atom_site_label
_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 0.251985(17) 0.082016(10) 0.176987(9) 0.04562(14) Uani 1 1 d . . .
S5 0.47246(13) 0.11534(9) 0.22298(7) 0.0518(4) Uani 1 1 d . . .
S6 0.05373(14) 0.01198(9) 0.13864(7) 0.0512(4) Uani 1 1 d . . .
O913 0.6791(14) 0.3195(7) 0.1754(5) 0.175(6) Uani 1 1 d . . .
N2 0.2312(5) 0.0307(3) 0.2698(2) 0.0513(13) Uani 1 1 d . . .
N4 0.3348(4) 0.0385(3) 0.0966(2) 0.0461(12) Uani 1 1 d . . .
N31 0.3250(4) -0.0319(3) 0.1901(2) 0.0452(11) Uani 1 1 d . . .
C1 0.2223(7) 0.2175(4) 0.1343(3) 0.0549(16) Uani 1 1 d . . .
C2 0.2812(7) 0.2212(4) 0.1894(3) 0.0563(17) Uani 1 1 d . . .
C3 0.2054(7) 0.2024(4) 0.2254(3) 0.0589(18) Uani 1 1 d . . .
C4 0.0989(6) 0.1868(4) 0.1923(3) 0.0569(16) Uani 1 1 d . . .
C5 0.1073(6) 0.1970(3) 0.1363(3) 0.0506(15) Uani 1 1 d . . .
C10 0.0101(6) 0.2011(4) 0.0872(3) 0.0552(16) Uani 1 1 d . . .
C21 0.1992(8) 0.0716(4) 0.3152(4) 0.058(2) Uani 1 1 d . . .
C22 0.2859(8) 0.0942(4) 0.3571(3) 0.0600(19) Uani 1 1 d . . .
C23 0.2550(8) 0.1388(5) 0.3977(3) 0.072(2) Uani 1 1 d . . .
C24 0.1444(8) 0.1593(5) 0.3978(4) 0.080(2) Uani 1 1 d . . .
C25 0.0593(8) 0.1336(5) 0.3567(4) 0.077(2) Uani 1 1 d . . .
C26 0.0850(9) 0.0892(4) 0.3157(4) 0.067(2) Uani 1 1 d . . .
C27 0.4089(8) 0.0741(4) 0.3594(4) 0.065(2) Uani 1 1 d . . .
C28 0.1134(12) 0.2077(7) 0.4410(5) 0.110(4) Uani 1 1 d . . .
C29 -0.0150(7) 0.0597(6) 0.2764(4) 0.077(2) Uani 1 1 d . . .
C32 0.3826(6) -0.0611(4) 0.1512(3) 0.0508(15) Uani 1 1 d . . .
C33 0.4283(7) -0.1280(4) 0.1597(3) 0.0600(17) Uani 1 1 d . . .
C34 0.4128(7) -0.1654(4) 0.2052(3) 0.0614(18) Uani 1 1 d . . .
C35 0.3530(6) -0.1355(4) 0.2431(3) 0.0545(16) Uani 1 1 d . . .
C36 0.3117(6) -0.0696(4) 0.2363(3) 0.0513(15) Uani 1 1 d . . .
C37 0.2583(6) -0.0338(4) 0.2781(3) 0.0535(15) Uani 1 1 d . . .
C38 0.2363(8) -0.0734(4) 0.3286(4) 0.065(2) Uani 1 1 d . . .
C39 0.3879(6) -0.0217(4) 0.1013(3) 0.0506(15) Uani 1 1 d . . .
C3A 0.4529(8) -0.0506(5) 0.0588(3) 0.070(2) Uani 1 1 d . . .
C41 0.3203(7) 0.0750(3) 0.0435(3) 0.0459(16) Uani 1 1 d . . .
C42 0.2385(6) 0.0518(4) -0.0006(3) 0.0499(14) Uani 1 1 d . . .
C43 0.2194(7) 0.0903(4) -0.0492(3) 0.0572(18) Uani 1 1 d . . .
C44 0.2780(6) 0.1509(4) -0.0552(3) 0.0561(17) Uani 1 1 d . . .
C45 0.3618(6) 0.1704(4) -0.0118(3) 0.0538(16) Uani 1 1 d . . .
C46 0.3857(6) 0.1336(4) 0.0371(3) 0.0527(16) Uani 1 1 d . . .
C47 0.1705(7) -0.0125(4) 0.0036(3) 0.0636(19) Uani 1 1 d . . .
C48 0.2531(8) 0.1931(5) -0.1079(4) 0.078(2) Uani 1 1 d . . .
C49 0.4860(7) 0.1556(5) 0.0804(3) 0.069(2) Uani 1 1 d . . .
C51 0.5718(5) 0.0457(4) 0.2234(3) 0.0501(14) Uani 1 1 d . . .
C52 0.6549(7) 0.0473(5) 0.1893(3) 0.0675(19) Uani 1 1 d . . .
C53 0.7346(7) -0.0041(6) 0.1901(4) 0.079(3) Uani 1 1 d . . .
C54 0.7333(7) -0.0607(5) 0.2257(4) 0.074(2) Uani 1 1 d . . .
C55 0.6541(7) -0.0605(5) 0.2606(4) 0.069(2) Uani 1 1 d . . .
C56 0.5735(6) -0.0088(4) 0.2597(3) 0.0594(17) Uani 1 1 d . . .
C61 0.0649(6) -0.0777(3) 0.1537(3) 0.0474(15) Uani 1 1 d . . .
C62 0.1093(7) -0.1231(4) 0.1199(3) 0.0642(19) Uani 1 1 d . . .
C63 0.1094(8) -0.1944(4) 0.1305(4) 0.073(2) Uani 1 1 d . . .
C64 0.0660(7) -0.2194(5) 0.1760(4) 0.071(2) Uani 1 1 d . . .
C65 0.0209(7) -0.1736(5) 0.2101(4) 0.075(2) Uani 1 1 d . . .
C66 0.0200(7) -0.1030(5) 0.1997(4) 0.0607(18) Uani 1 1 d . . .
C101 -0.0043(6) 0.2784(4) 0.0729(3) 0.0585(18) Uani 1 1 d . . .
C102 -0.0484(9) 0.3236(5) 0.1074(5) 0.084(3) Uani 1 1 d . . .
C103 -0.0605(11) 0.3923(6) 0.0964(5) 0.099(3) Uani 1 1 d . . .
C104 -0.0258(15) 0.4196(4) 0.0502(5) 0.107(5) Uani 1 1 d . . .
C105 0.0242(13) 0.3766(6) 0.0169(4) 0.106(4) Uani 1 1 d . . .
C106 0.0340(12) 0.3073(5) 0.0274(4) 0.094(3) Uani 1 1 d . . .
C107 0.0397(7) 0.1591(4) 0.0376(3) 0.0599(18) Uani 1 1 d . . .
C108 -0.1023(6) 0.1722(4) 0.1007(3) 0.0637(18) Uani 1 1 d . . .
C911 0.579(4) 0.4124(13) 0.118(2) 0.31(2) Uani 1 1 d . . .
C912 0.597(2) 0.3398(9) 0.1262(7) 0.191(10) Uani 1 1 d . . .
C914 0.6781(11) 0.2499(7) 0.1877(5) 0.107(4) Uani 1 1 d . . .
C915 0.7590(13) 0.2325(9) 0.2406(7) 0.140(6) Uani 1 1 d . . .
H1 0.2540 0.2270 0.1018 0.066 Uiso 1 1 calc R . .
H2 0.3591 0.2342 0.2002 0.068 Uiso 1 1 calc R . .
H3 0.2224 0.2006 0.2647 0.071 Uiso 1 1 calc R . .
H4 0.0322 0.1717 0.2059 0.068 Uiso 1 1 calc R . .
H23 0.3132 0.1552 0.4260 0.086 Uiso 1 1 calc R . .
H25 -0.0181 0.1468 0.3568 0.093 Uiso 1 1 calc R . .
H33 0.4704 -0.1474 0.1335 0.072 Uiso 1 1 calc R . .
H34 0.4425 -0.2108 0.2107 0.074 Uiso 1 1 calc R . .
H35 0.3403 -0.1612 0.2746 0.065 Uiso 1 1 calc R . .
H43 0.1643 0.0745 -0.0792 0.069 Uiso 1 1 calc R . .
H45 0.4048 0.2109 -0.0158 0.065 Uiso 1 1 calc R . .
H52 0.6566 0.0851 0.1647 0.081 Uiso 1 1 calc R . .
H53 0.7910 -0.0014 0.1665 0.095 Uiso 1 1 calc R . .
H54 0.7857 -0.0978 0.2255 0.088 Uiso 1 1 calc R . .
H55 0.6544 -0.0971 0.2864 0.082 Uiso 1 1 calc R . .
H56 0.5188 -0.0108 0.2842 0.071 Uiso 1 1 calc R . .
H62 0.1404 -0.1063 0.0889 0.077 Uiso 1 1 calc R . .
H63 0.1394 -0.2255 0.1064 0.087 Uiso 1 1 calc R . .
H64 0.0671 -0.2674 0.1837 0.085 Uiso 1 1 calc R . .
H65 -0.0099 -0.1905 0.2411 0.090 Uiso 1 1 calc R . .
H66 -0.0108 -0.0720 0.2236 0.073 Uiso 1 1 calc R . .
H102 -0.0712 0.3062 0.1403 0.101 Uiso 1 1 calc R . .
H103 -0.0933 0.4214 0.1209 0.119 Uiso 1 1 calc R . .
H104 -0.0362 0.4671 0.0416 0.129 Uiso 1 1 calc R . .
H105 0.0527 0.3951 -0.0142 0.127 Uiso 1 1 calc R . .
H106 0.0678 0.2785 0.0030 0.113 Uiso 1 1 calc R . .
H10A 0.1132 0.1750 0.0284 0.090 Uiso 1 1 calc R . .
H10B -0.0206 0.1656 0.0055 0.090 Uiso 1 1 calc R . .
H10C 0.0454 0.1102 0.0475 0.090 Uiso 1 1 calc R . .
H10D -0.0932 0.1229 0.1090 0.096 Uiso 1 1 calc R . .
H10E -0.1632 0.1788 0.0688 0.096 Uiso 1 1 calc R . .
H10F -0.1226 0.1964 0.1330 0.096 Uiso 1 1 calc R . .
H27A 0.4566 0.1005 0.3886 0.097 Uiso 1 1 calc R . .
H27B 0.4328 0.0838 0.3236 0.097 Uiso 1 1 calc R . .
H27C 0.4176 0.0247 0.3676 0.097 Uiso 1 1 calc R . .
H28A 0.0890 0.1812 0.4711 0.165 Uiso 1 1 calc R . .
H28B 0.0508 0.2379 0.4242 0.165 Uiso 1 1 calc R . .
H28C 0.1804 0.2358 0.4558 0.165 Uiso 1 1 calc R . .
H29A -0.0310 0.0129 0.2881 0.116 Uiso 1 1 calc R . .
H29B 0.0040 0.0583 0.2388 0.116 Uiso 1 1 calc R . .
H29C -0.0827 0.0887 0.2767 0.116 Uiso 1 1 calc R . .
H38A 0.1960 -0.0437 0.3516 0.097 Uiso 1 1 calc R . .
H38B 0.3095 -0.0881 0.3501 0.097 Uiso 1 1 calc R . .
H38C 0.1891 -0.1139 0.3169 0.097 Uiso 1 1 calc R . .
H3A1 0.4366 -0.0233 0.0247 0.105 Uiso 1 1 calc R . .
H3A2 0.4295 -0.0985 0.0508 0.105 Uiso 1 1 calc R . .
H3A3 0.5353 -0.0490 0.0730 0.105 Uiso 1 1 calc R . .
H47A 0.2218 -0.0525 0.0066 0.095 Uiso 1 1 calc R . .
H47B 0.1123 -0.0171 -0.0296 0.095 Uiso 1 1 calc R . .
H47C 0.1330 -0.0100 0.0365 0.095 Uiso 1 1 calc R . .
H48A 0.2776 0.1674 -0.1385 0.117 Uiso 1 1 calc R . .
H48B 0.2951 0.2368 -0.1028 0.117 Uiso 1 1 calc R . .
H48C 0.1707 0.2024 -0.1166 0.117 Uiso 1 1 calc R . .
H49A 0.5492 0.1228 0.0808 0.103 Uiso 1 1 calc R . .
H49B 0.4620 0.1565 0.1169 0.103 Uiso 1 1 calc R . .
H49C 0.5115 0.2016 0.0714 0.103 Uiso 1 1 calc R . .
H91A 0.5263 0.4292 0.1419 0.469 Uiso 1 1 calc R . .
H91B 0.5463 0.4212 0.0790 0.469 Uiso 1 1 calc R . .
H91C 0.6526 0.4365 0.1269 0.469 Uiso 1 1 calc R . .
H91D 0.6231 0.3204 0.0930 0.229 Uiso 1 1 calc R . .
H91E 0.5218 0.3183 0.1289 0.229 Uiso 1 1 calc R . .
H91F 0.7007 0.2234 0.1566 0.128 Uiso 1 1 calc R . .
H91G 0.5993 0.2360 0.1917 0.128 Uiso 1 1 calc R . .
H91H 0.8314 0.2574 0.2413 0.210 Uiso 1 1 calc R . .
H91I 0.7737 0.1828 0.2421 0.210 Uiso 1 1 calc R . .
H91J 0.7240 0.2462 0.2727 0.210 Uiso 1 1 calc R . .


# 10. MOLECULAR GEOMETRY


_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_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 N31 2.375(5) . . ?
U1 N4 2.480(5) . . ?
U1 N2 2.526(5) . . ?
U1 C3 2.715(6) . . ?
U1 C2 2.734(7) . . ?
U1 S6 2.7404(16) . . ?
U1 S5 2.7440(16) . . ?
U1 C4 2.786(7) . . ?
U1 C1 2.829(7) . . ?
U1 C5 2.888(7) . . ?
S5 C51 1.789(7) . . ?
S6 C61 1.780(6) . . ?
O913 C914 1.383(16) . . ?
O913 C912 1.47(2) . . ?
N2 C37 1.301(9) . . ?
N2 C21 1.460(10) . . ?
N4 C39 1.322(8) . . ?
N4 C41 1.464(9) . . ?
N31 C36 1.377(9) . . ?
N31 C32 1.378(9) . . ?
C1 C2 1.415(10) . . ?
C1 C5 1.424(10) . . ?
C1 H1 0.9500 . . ?
C2 C3 1.400(11) . . ?
C2 H2 0.9500 . . ?
C3 C4 1.416(11) . . ?
C3 H3 0.9500 . . ?
C4 C5 1.403(10) . . ?
C4 H4 0.9500 . . ?
C5 C10 1.524(10) . . ?
C10 C108 1.526(10) . . ?
C10 C101 1.544(10) . . ?
C10 C107 1.545(10) . . ?
C21 C26 1.394(13) . . ?
C21 C22 1.398(14) . . ?
C22 C23 1.408(11) . . ?
C22 C27 1.497(13) . . ?
C23 C24 1.366(13) . . ?
C23 H23 0.9500 . . ?
C24 C25 1.394(13) . . ?
C24 C28 1.501(13) . . ?
C25 C26 1.393(12) . . ?
C25 H25 0.9500 . . ?
C26 C29 1.511(14) . . ?
C27 H27A 0.9800 . . ?
C27 H27B 0.9800 . . ?
C27 H27C 0.9800 . . ?
C28 H28A 0.9800 . . ?
C28 H28B 0.9800 . . ?
C28 H28C 0.9800 . . ?
C29 H29A 0.9800 . . ?
C29 H29B 0.9800 . . ?
C29 H29C 0.9800 . . ?
C32 C33 1.409(10) . . ?
C32 C39 1.448(10) . . ?
C33 C34 1.363(11) . . ?
C33 H33 0.9500 . . ?
C34 C35 1.379(11) . . ?
C34 H34 0.9500 . . ?
C35 C36 1.370(10) . . ?
C35 H35 0.9500 . . ?
C36 C37 1.460(10) . . ?
C37 C38 1.509(11) . . ?
C38 H38A 0.9800 . . ?
C38 H38B 0.9800 . . ?
C38 H38C 0.9800 . . ?
C39 C3A 1.498(10) . . ?
C3A H3A1 0.9800 . . ?
C3A H3A2 0.9800 . . ?
C3A H3A3 0.9800 . . ?
C41 C46 1.398(10) . . ?
C41 C42 1.402(11) . . ?
C42 C43 1.390(11) . . ?
C42 C47 1.496(10) . . ?
C43 C44 1.385(11) . . ?
C43 H43 0.9500 . . ?
C44 C45 1.382(11) . . ?
C44 C48 1.515(10) . . ?
C45 C46 1.381(10) . . ?
C45 H45 0.9500 . . ?
C46 C49 1.518(10) . . ?
C47 H47A 0.9800 . . ?
C47 H47B 0.9800 . . ?
C47 H47C 0.9800 . . ?
C48 H48A 0.9800 . . ?
C48 H48B 0.9800 . . ?
C48 H48C 0.9800 . . ?
C49 H49A 0.9800 . . ?
C49 H49B 0.9800 . . ?
C49 H49C 0.9800 . . ?
C51 C56 1.379(10) . . ?
C51 C52 1.386(10) . . ?
C52 C53 1.371(12) . . ?
C52 H52 0.9500 . . ?
C53 C54 1.402(14) . . ?
C53 H53 0.9500 . . ?
C54 C55 1.363(13) . . ?
C54 H54 0.9500 . . ?
C55 C56 1.381(11) . . ?
C55 H55 0.9500 . . ?
C56 H56 0.9500 . . ?
C61 C62 1.369(11) . . ?
C61 C66 1.405(11) . . ?
C62 C63 1.408(11) . . ?
C62 H62 0.9500 . . ?
C63 C64 1.385(13) . . ?
C63 H63 0.9500 . . ?
C64 C65 1.382(13) . . ?
C64 H64 0.9500 . . ?
C65 C66 1.394(12) . . ?
C65 H65 0.9500 . . ?
C66 H66 0.9500 . . ?
C101 C102 1.376(12) . . ?
C101 C106 1.384(13) . . ?
C102 C103 1.364(14) . . ?
C102 H102 0.9500 . . ?
C103 C104 1.366(19) . . ?
C103 H103 0.9500 . . ?
C104 C105 1.365(19) . . ?
C104 H104 0.9500 . . ?
C105 C106 1.371(14) . . ?
C105 H105 0.9500 . . ?
C106 H106 0.9500 . . ?
C107 H10A 0.9800 . . ?
C107 H10B 0.9800 . . ?
C107 H10C 0.9800 . . ?
C108 H10D 0.9800 . . ?
C108 H10E 0.9800 . . ?
C108 H10F 0.9800 . . ?
C911 C912 1.44(3) . . ?
C911 H91A 0.9800 . . ?
C911 H91B 0.9800 . . ?
C911 H91C 0.9800 . . ?
C912 H91D 0.9900 . . ?
C912 H91E 0.9900 . . ?
C914 C915 1.52(2) . . ?
C914 H91F 0.9900 . . ?
C914 H91G 0.9900 . . ?
C915 H91H 0.9800 . . ?
C915 H91I 0.9800 . . ?
C915 H91J 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N31 U1 N4 66.97(17) . . . ?
N31 U1 N2 66.29(18) . . . ?
N4 U1 N2 133.25(19) . . . ?
N31 U1 C3 146.8(2) . . . ?
N4 U1 C3 140.5(2) . . . ?
N2 U1 C3 83.8(2) . . . ?
N31 U1 C2 150.2(2) . . . ?
N4 U1 C2 111.4(2) . . . ?
N2 U1 C2 108.6(2) . . . ?
C3 U1 C2 29.8(2) . . . ?
N31 U1 S6 81.77(13) . . . ?
N4 U1 S6 89.12(12) . . . ?
N2 U1 S6 84.86(13) . . . ?
C3 U1 S6 110.73(17) . . . ?
C2 U1 S6 127.87(17) . . . ?
N31 U1 S5 82.15(13) . . . ?
N4 U1 S5 86.29(13) . . . ?
N2 U1 S5 87.01(13) . . . ?
C3 U1 S5 82.19(17) . . . ?
C2 U1 S5 68.10(17) . . . ?
S6 U1 S5 163.82(5) . . . ?
N31 U1 C4 152.9(2) . . . ?
N4 U1 C4 134.6(2) . . . ?
N2 U1 C4 90.5(2) . . . ?
C3 U1 C4 29.8(2) . . . ?
C2 U1 C4 48.5(2) . . . ?
S6 U1 C4 82.53(16) . . . ?
S5 U1 C4 111.55(16) . . . ?
N31 U1 C1 159.2(2) . . . ?
N4 U1 C1 93.8(2) . . . ?
N2 U1 C1 132.3(2) . . . ?
C3 U1 C1 48.6(2) . . . ?
C2 U1 C1 29.4(2) . . . ?
S6 U1 C1 106.64(16) . . . ?
S5 U1 C1 89.16(16) . . . ?
C4 U1 C1 47.7(2) . . . ?
N31 U1 C5 161.29(18) . . . ?
N4 U1 C5 106.09(19) . . . ?
N2 U1 C5 118.45(19) . . . ?
C3 U1 C5 48.3(2) . . . ?
C2 U1 C5 48.1(2) . . . ?
S6 U1 C5 80.74(14) . . . ?
S5 U1 C5 115.44(14) . . . ?
C4 U1 C5 28.6(2) . . . ?
C1 U1 C5 28.8(2) . . . ?
C51 S5 U1 113.8(2) . . . ?
C61 S6 U1 112.5(2) . . . ?
C914 O913 C912 114.2(11) . . . ?
C37 N2 C21 119.5(6) . . . ?
C37 N2 U1 117.6(4) . . . ?
C21 N2 U1 122.8(5) . . . ?
C39 N4 C41 119.4(5) . . . ?
C39 N4 U1 118.3(4) . . . ?
C41 N4 U1 122.2(4) . . . ?
C36 N31 C32 118.8(6) . . . ?
C36 N31 U1 121.2(4) . . . ?
C32 N31 U1 120.0(4) . . . ?
C2 C1 C5 108.0(7) . . . ?
C2 C1 U1 71.6(4) . . . ?
C5 C1 U1 77.9(4) . . . ?
C2 C1 H1 126.00 . . . ?
C5 C1 H1 126.00 . . . ?
U1 C1 H1 116.60 . . . ?
C3 C2 C1 108.6(7) . . . ?
C3 C2 U1 74.4(4) . . . ?
C1 C2 U1 79.0(4) . . . ?
C3 C2 H2 125.70 . . . ?
C1 C2 H2 125.70 . . . ?
U1 C2 H2 113.20 . . . ?
C2 C3 C4 107.2(7) . . . ?
C2 C3 U1 75.8(4) . . . ?
C4 C3 U1 77.9(4) . . . ?
C2 C3 H3 126.40 . . . ?
C4 C3 H3 126.40 . . . ?
U1 C3 H3 112.50 . . . ?
C5 C4 C3 109.4(7) . . . ?
C5 C4 U1 79.8(4) . . . ?
C3 C4 U1 72.3(4) . . . ?
C5 C4 H4 125.30 . . . ?
C3 C4 H4 125.30 . . . ?
U1 C4 H4 114.60 . . . ?
C4 C5 C1 106.8(6) . . . ?
C4 C5 C10 127.8(6) . . . ?
C1 C5 C10 124.2(6) . . . ?
C4 C5 U1 71.7(4) . . . ?
C1 C5 U1 73.3(4) . . . ?
C10 C5 U1 129.9(4) . . . ?
C5 C10 C108 112.5(6) . . . ?
C5 C10 C101 105.7(6) . . . ?
C108 C10 C101 109.7(6) . . . ?
C5 C10 C107 110.7(6) . . . ?
C108 C10 C107 106.9(6) . . . ?
C101 C10 C107 111.4(6) . . . ?
C26 C21 C22 120.9(8) . . . ?
C26 C21 N2 120.6(8) . . . ?
C22 C21 N2 118.5(8) . . . ?
C21 C22 C23 117.8(8) . . . ?
C21 C22 C27 122.6(7) . . . ?
C23 C22 C27 119.6(8) . . . ?
C24 C23 C22 122.5(8) . . . ?
C24 C23 H23 118.70 . . . ?
C22 C23 H23 118.70 . . . ?
C23 C24 C25 118.3(8) . . . ?
C23 C24 C28 121.7(9) . . . ?
C25 C24 C28 120.0(9) . . . ?
C26 C25 C24 121.6(9) . . . ?
C26 C25 H25 119.20 . . . ?
C24 C25 H25 119.20 . . . ?
C25 C26 C21 118.8(9) . . . ?
C25 C26 C29 117.0(9) . . . ?
C21 C26 C29 124.1(8) . . . ?
C22 C27 H27A 109.50 . . . ?
C22 C27 H27B 109.50 . . . ?
H27A C27 H27B 109.50 . . . ?
C22 C27 H27C 109.50 . . . ?
H27A C27 H27C 109.50 . . . ?
H27B C27 H27C 109.50 . . . ?
C24 C28 H28A 109.50 . . . ?
C24 C28 H28B 109.50 . . . ?
H28A C28 H28B 109.50 . . . ?
C24 C28 H28C 109.50 . . . ?
H28A C28 H28C 109.50 . . . ?
H28B C28 H28C 109.50 . . . ?
C26 C29 H29A 109.50 . . . ?
C26 C29 H29B 109.50 . . . ?
H29A C29 H29B 109.50 . . . ?
C26 C29 H29C 109.50 . . . ?
H29A C29 H29C 109.50 . . . ?
H29B C29 H29C 109.50 . . . ?
N31 C32 C33 119.8(6) . . . ?
N31 C32 C39 117.1(6) . . . ?
C33 C32 C39 123.0(6) . . . ?
C34 C33 C32 120.9(7) . . . ?
C34 C33 H33 119.60 . . . ?
C32 C33 H33 119.60 . . . ?
C33 C34 C35 118.3(7) . . . ?
C33 C34 H34 120.90 . . . ?
C35 C34 H34 120.90 . . . ?
C36 C35 C34 121.5(7) . . . ?
C36 C35 H35 119.20 . . . ?
C34 C35 H35 119.20 . . . ?
C35 C36 N31 120.7(7) . . . ?
C35 C36 C37 123.0(7) . . . ?
N31 C36 C37 116.2(6) . . . ?
N2 C37 C36 118.2(6) . . . ?
N2 C37 C38 123.1(6) . . . ?
C36 C37 C38 118.7(7) . . . ?
C37 C38 H38A 109.50 . . . ?
C37 C38 H38B 109.50 . . . ?
H38A C38 H38B 109.50 . . . ?
C37 C38 H38C 109.50 . . . ?
H38A C38 H38C 109.50 . . . ?
H38B C38 H38C 109.50 . . . ?
N4 C39 C32 117.2(6) . . . ?
N4 C39 C3A 124.0(6) . . . ?
C32 C39 C3A 118.8(6) . . . ?
C39 C3A H3A1 109.50 . . . ?
C39 C3A H3A2 109.50 . . . ?
H3A1 C3A H3A2 109.50 . . . ?
C39 C3A H3A3 109.50 . . . ?
H3A1 C3A H3A3 109.50 . . . ?
H3A2 C3A H3A3 109.50 . . . ?
C46 C41 C42 120.1(7) . . . ?
C46 C41 N4 120.3(7) . . . ?
C42 C41 N4 119.6(6) . . . ?
C43 C42 C41 118.8(7) . . . ?
C43 C42 C47 119.4(6) . . . ?
C41 C42 C47 121.8(6) . . . ?
C44 C43 C42 122.1(7) . . . ?
C44 C43 H43 118.90 . . . ?
C42 C43 H43 118.90 . . . ?
C45 C44 C43 117.4(7) . . . ?
C45 C44 C48 121.5(7) . . . ?
C43 C44 C48 121.2(7) . . . ?
C46 C45 C44 122.9(7) . . . ?
C46 C45 H45 118.50 . . . ?
C44 C45 H45 118.50 . . . ?
C45 C46 C41 118.5(7) . . . ?
C45 C46 C49 119.1(6) . . . ?
C41 C46 C49 122.3(7) . . . ?
C42 C47 H47A 109.50 . . . ?
C42 C47 H47B 109.50 . . . ?
H47A C47 H47B 109.50 . . . ?
C42 C47 H47C 109.50 . . . ?
H47A C47 H47C 109.50 . . . ?
H47B C47 H47C 109.50 . . . ?
C44 C48 H48A 109.50 . . . ?
C44 C48 H48B 109.50 . . . ?
H48A C48 H48B 109.50 . . . ?
C44 C48 H48C 109.50 . . . ?
H48A C48 H48C 109.50 . . . ?
H48B C48 H48C 109.50 . . . ?
C46 C49 H49A 109.50 . . . ?
C46 C49 H49B 109.50 . . . ?
H49A C49 H49B 109.50 . . . ?
C46 C49 H49C 109.50 . . . ?
H49A C49 H49C 109.50 . . . ?
H49B C49 H49C 109.50 . . . ?
C56 C51 C52 117.8(7) . . . ?
C56 C51 S5 121.6(5) . . . ?
C52 C51 S5 120.5(6) . . . ?
C53 C52 C51 121.8(8) . . . ?
C53 C52 H52 119.10 . . . ?
C51 C52 H52 119.10 . . . ?
C52 C53 C54 120.2(8) . . . ?
C52 C53 H53 119.90 . . . ?
C54 C53 H53 119.90 . . . ?
C55 C54 C53 117.6(8) . . . ?
C55 C54 H54 121.20 . . . ?
C53 C54 H54 121.20 . . . ?
C54 C55 C56 122.2(9) . . . ?
C54 C55 H55 118.90 . . . ?
C56 C55 H55 118.90 . . . ?
C51 C56 C55 120.4(7) . . . ?
C51 C56 H56 119.80 . . . ?
C55 C56 H56 119.80 . . . ?
C62 C61 C66 119.3(7) . . . ?
C62 C61 S6 121.8(6) . . . ?
C66 C61 S6 118.8(6) . . . ?
C61 C62 C63 120.6(8) . . . ?
C61 C62 H62 119.70 . . . ?
C63 C62 H62 119.70 . . . ?
C64 C63 C62 120.2(8) . . . ?
C64 C63 H63 119.90 . . . ?
C62 C63 H63 119.90 . . . ?
C65 C64 C63 119.2(8) . . . ?
C65 C64 H64 120.40 . . . ?
C63 C64 H64 120.40 . . . ?
C64 C65 C66 121.0(8) . . . ?
C64 C65 H65 119.50 . . . ?
C66 C65 H65 119.50 . . . ?
C65 C66 C61 119.7(8) . . . ?
C65 C66 H66 120.20 . . . ?
C61 C66 H66 120.20 . . . ?
C102 C101 C106 116.1(9) . . . ?
C102 C101 C10 121.3(7) . . . ?
C106 C101 C10 122.4(8) . . . ?
C103 C102 C101 122.7(10) . . . ?
C103 C102 H102 118.70 . . . ?
C101 C102 H102 118.70 . . . ?
C102 C103 C104 120.4(10) . . . ?
C102 C103 H103 119.80 . . . ?
C104 C103 H103 119.80 . . . ?
C105 C104 C103 118.2(9) . . . ?
C105 C104 H104 120.90 . . . ?
C103 C104 H104 120.90 . . . ?
C104 C105 C106 121.3(11) . . . ?
C104 C105 H105 119.40 . . . ?
C106 C105 H105 119.40 . . . ?
C105 C106 C101 121.3(10) . . . ?
C105 C106 H106 119.40 . . . ?
C101 C106 H106 119.40 . . . ?
C10 C107 H10A 109.50 . . . ?
C10 C107 H10B 109.50 . . . ?
H10A C107 H10B 109.50 . . . ?
C10 C107 H10C 109.50 . . . ?
H10A C107 H10C 109.50 . . . ?
H10B C107 H10C 109.50 . . . ?
C10 C108 H10D 109.50 . . . ?
C10 C108 H10E 109.50 . . . ?
H10D C108 H10E 109.50 . . . ?
C10 C108 H10F 109.50 . . . ?
H10D C108 H10F 109.50 . . . ?
H10E C108 H10F 109.50 . . . ?
C912 C911 H91A 109.50 . . . ?
C912 C911 H91B 109.50 . . . ?
H91A C911 H91B 109.50 . . . ?
C912 C911 H91C 109.50 . . . ?
H91A C911 H91C 109.50 . . . ?
H91B C911 H91C 109.50 . . . ?
C911 C912 O913 116(2) . . . ?
C911 C912 H91D 108.30 . . . ?
O913 C912 H91D 108.30 . . . ?
C911 C912 H91E 108.30 . . . ?
O913 C912 H91E 108.30 . . . ?
H91D C912 H91E 107.40 . . . ?
O913 C914 C915 112.1(11) . . . ?
O913 C914 H91F 109.20 . . . ?
C915 C914 H91F 109.20 . . . ?
O913 C914 H91G 109.20 . . . ?
C915 C914 H91G 109.20 . . . ?
H91F C914 H91G 107.90 . . . ?
C914 C915 H91H 109.50 . . . ?
C914 C915 H91I 109.50 . . . ?
H91H C915 H91I 109.50 . . . ?
C914 C915 H91J 109.50 . . . ?
H91H C915 H91J 109.50 . . . ?
H91I C915 H91J 109.50 . . . ?

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
N31 U1 S5 C51 15.8(3) . . . . ?
N4 U1 S5 C51 -51.4(3) . . . . ?
N2 U1 S5 C51 82.3(3) . . . . ?
C3 U1 S5 C51 166.4(3) . . . . ?
C2 U1 S5 C51 -166.3(3) . . . . ?
S6 U1 S5 C51 22.4(3) . . . . ?
C4 U1 S5 C51 171.6(3) . . . . ?
C1 U1 S5 C51 -145.3(3) . . . . ?
C5 U1 S5 C51 -157.5(3) . . . . ?
N31 U1 S6 C61 11.4(3) . . . . ?
N4 U1 S6 C61 78.2(3) . . . . ?
N2 U1 S6 C61 -55.4(3) . . . . ?
C3 U1 S6 C61 -136.7(3) . . . . ?
C2 U1 S6 C61 -164.9(3) . . . . ?
S5 U1 S6 C61 4.8(4) . . . . ?
C4 U1 S6 C61 -146.5(3) . . . . ?
C1 U1 S6 C61 171.9(3) . . . . ?
C5 U1 S6 C61 -175.3(3) . . . . ?
N31 U1 N2 C37 -6.8(5) . . . . ?
N4 U1 N2 C37 -7.5(6) . . . . ?
C3 U1 N2 C37 -172.0(5) . . . . ?
C2 U1 N2 C37 -155.3(5) . . . . ?
S6 U1 N2 C37 76.4(5) . . . . ?
S5 U1 N2 C37 -89.6(5) . . . . ?
C4 U1 N2 C37 158.9(5) . . . . ?
C1 U1 N2 C37 -175.7(5) . . . . ?
C5 U1 N2 C37 153.0(5) . . . . ?
N31 U1 N2 C21 168.2(6) . . . . ?
N4 U1 N2 C21 167.5(5) . . . . ?
C3 U1 N2 C21 3.0(6) . . . . ?
C2 U1 N2 C21 19.8(6) . . . . ?
S6 U1 N2 C21 -108.5(6) . . . . ?
S5 U1 N2 C21 85.5(6) . . . . ?
C4 U1 N2 C21 -26.1(6) . . . . ?
C1 U1 N2 C21 -0.7(7) . . . . ?
C5 U1 N2 C21 -32.0(6) . . . . ?
N31 U1 N4 C39 -6.4(4) . . . . ?
N2 U1 N4 C39 -5.7(6) . . . . ?
C3 U1 N4 C39 149.6(5) . . . . ?
C2 U1 N4 C39 141.4(5) . . . . ?
S6 U1 N4 C39 -87.8(5) . . . . ?
S5 U1 N4 C39 76.7(5) . . . . ?
C4 U1 N4 C39 -166.4(5) . . . . ?
C1 U1 N4 C39 165.6(5) . . . . ?
C5 U1 N4 C39 -167.9(5) . . . . ?
N31 U1 N4 C41 169.6(5) . . . . ?
N2 U1 N4 C41 170.3(4) . . . . ?
C3 U1 N4 C41 -34.4(6) . . . . ?
C2 U1 N4 C41 -42.6(5) . . . . ?
S6 U1 N4 C41 88.2(5) . . . . ?
S5 U1 N4 C41 -107.4(5) . . . . ?
C4 U1 N4 C41 9.6(6) . . . . ?
C1 U1 N4 C41 -18.5(5) . . . . ?
C5 U1 N4 C41 8.1(5) . . . . ?
N4 U1 N31 C36 -174.8(5) . . . . ?
N2 U1 N31 C36 5.7(5) . . . . ?
C3 U1 N31 C36 33.3(7) . . . . ?
C2 U1 N31 C36 91.9(6) . . . . ?
S6 U1 N31 C36 -82.3(5) . . . . ?
S5 U1 N31 C36 95.9(5) . . . . ?
C4 U1 N31 C36 -27.1(7) . . . . ?
C1 U1 N31 C36 162.0(6) . . . . ?
C5 U1 N31 C36 -103.3(7) . . . . ?
N4 U1 N31 C32 5.6(5) . . . . ?
N2 U1 N31 C32 -173.9(5) . . . . ?
C3 U1 N31 C32 -146.3(5) . . . . ?
C2 U1 N31 C32 -87.7(6) . . . . ?
S6 U1 N31 C32 98.1(5) . . . . ?
S5 U1 N31 C32 -83.7(5) . . . . ?
C4 U1 N31 C32 153.3(5) . . . . ?
C1 U1 N31 C32 -17.6(8) . . . . ?
C5 U1 N31 C32 77.1(8) . . . . ?
N31 U1 C1 C2 -107.7(6) . . . . ?
N4 U1 C1 C2 -129.0(5) . . . . ?
N2 U1 C1 C2 42.4(6) . . . . ?
C3 U1 C1 C2 37.5(5) . . . . ?
S6 U1 C1 C2 140.8(4) . . . . ?
S5 U1 C1 C2 -42.8(5) . . . . ?
C4 U1 C1 C2 77.9(5) . . . . ?
C5 U1 C1 C2 113.8(6) . . . . ?
N31 U1 C1 C5 138.5(5) . . . . ?
N4 U1 C1 C5 117.2(4) . . . . ?
N2 U1 C1 C5 -71.4(5) . . . . ?
C3 U1 C1 C5 -76.3(4) . . . . ?
C2 U1 C1 C5 -113.8(6) . . . . ?
S6 U1 C1 C5 26.9(4) . . . . ?
S5 U1 C1 C5 -156.6(4) . . . . ?
C4 U1 C1 C5 -36.0(4) . . . . ?
C5 C1 C2 C3 0.9(8) . . . . ?
U1 C1 C2 C3 -69.2(5) . . . . ?
C5 C1 C2 U1 70.1(5) . . . . ?
N31 U1 C2 C3 -109.8(5) . . . . ?
N4 U1 C2 C3 169.4(4) . . . . ?
N2 U1 C2 C3 -35.3(5) . . . . ?
S6 U1 C2 C3 62.9(5) . . . . ?
S5 U1 C2 C3 -114.1(5) . . . . ?
C4 U1 C2 C3 38.1(4) . . . . ?
C1 U1 C2 C3 113.0(7) . . . . ?
C5 U1 C2 C3 76.7(5) . . . . ?
N31 U1 C2 C1 137.2(5) . . . . ?
N4 U1 C2 C1 56.4(5) . . . . ?
N2 U1 C2 C1 -148.3(4) . . . . ?
C3 U1 C2 C1 -113.0(7) . . . . ?
S6 U1 C2 C1 -50.1(5) . . . . ?
S5 U1 C2 C1 132.9(5) . . . . ?
C4 U1 C2 C1 -74.9(5) . . . . ?
C5 U1 C2 C1 -36.3(4) . . . . ?
C1 C2 C3 C4 0.2(8) . . . . ?
U1 C2 C3 C4 -72.2(5) . . . . ?
C1 C2 C3 U1 72.4(5) . . . . ?
N31 U1 C3 C2 121.3(5) . . . . ?
N4 U1 C3 C2 -15.6(6) . . . . ?
N2 U1 C3 C2 146.6(5) . . . . ?
S6 U1 C3 C2 -131.3(4) . . . . ?
S5 U1 C3 C2 58.8(4) . . . . ?
C4 U1 C3 C2 -111.5(6) . . . . ?
C1 U1 C3 C2 -37.0(4) . . . . ?
C5 U1 C3 C2 -75.8(5) . . . . ?
N31 U1 C3 C4 -127.2(4) . . . . ?
N4 U1 C3 C4 95.9(5) . . . . ?
N2 U1 C3 C4 -101.9(5) . . . . ?
C2 U1 C3 C4 111.5(6) . . . . ?
S6 U1 C3 C4 -19.8(5) . . . . ?
S5 U1 C3 C4 170.3(4) . . . . ?
C1 U1 C3 C4 74.5(5) . . . . ?
C5 U1 C3 C4 35.7(4) . . . . ?
C2 C3 C4 C5 -1.2(8) . . . . ?
U1 C3 C4 C5 -72.0(5) . . . . ?
C2 C3 C4 U1 70.8(5) . . . . ?
N31 U1 C4 C5 -139.3(4) . . . . ?
N4 U1 C4 C5 -3.0(5) . . . . ?
N2 U1 C4 C5 -169.1(4) . . . . ?
C3 U1 C4 C5 114.3(7) . . . . ?
C2 U1 C4 C5 76.2(5) . . . . ?
S6 U1 C4 C5 -84.4(4) . . . . ?
S5 U1 C4 C5 103.9(4) . . . . ?
C1 U1 C4 C5 36.3(4) . . . . ?
N31 U1 C4 C3 106.4(6) . . . . ?
N4 U1 C4 C3 -117.3(4) . . . . ?
N2 U1 C4 C3 76.6(5) . . . . ?
C2 U1 C4 C3 -38.1(4) . . . . ?
S6 U1 C4 C3 161.4(4) . . . . ?
S5 U1 C4 C3 -10.3(5) . . . . ?
C1 U1 C4 C3 -77.9(5) . . . . ?
C5 U1 C4 C3 -114.3(7) . . . . ?
C3 C4 C5 C1 1.7(8) . . . . ?
U1 C4 C5 C1 -65.3(5) . . . . ?
C3 C4 C5 C10 -166.2(6) . . . . ?
U1 C4 C5 C10 126.7(7) . . . . ?
C3 C4 C5 U1 67.0(5) . . . . ?
C2 C1 C5 C4 -1.6(7) . . . . ?
U1 C1 C5 C4 64.3(5) . . . . ?
C2 C1 C5 C10 166.9(6) . . . . ?
U1 C1 C5 C10 -127.2(6) . . . . ?
C2 C1 C5 U1 -65.8(5) . . . . ?
N31 U1 C5 C4 112.4(6) . . . . ?
N4 U1 C5 C4 177.7(4) . . . . ?
N2 U1 C5 C4 12.4(5) . . . . ?
C3 U1 C5 C4 -37.3(4) . . . . ?
C2 U1 C5 C4 -77.6(5) . . . . ?
S6 U1 C5 C4 91.4(4) . . . . ?
S5 U1 C5 C4 -88.7(4) . . . . ?
C1 U1 C5 C4 -114.7(6) . . . . ?
N31 U1 C5 C1 -132.8(6) . . . . ?
N4 U1 C5 C1 -67.5(4) . . . . ?
N2 U1 C5 C1 127.1(4) . . . . ?
C3 U1 C5 C1 77.4(5) . . . . ?
C2 U1 C5 C1 37.1(4) . . . . ?
S6 U1 C5 C1 -153.9(4) . . . . ?
S5 U1 C5 C1 26.1(4) . . . . ?
C4 U1 C5 C1 114.7(6) . . . . ?
N31 U1 C5 C10 -12.0(10) . . . . ?
N4 U1 C5 C10 53.3(6) . . . . ?
N2 U1 C5 C10 -112.0(6) . . . . ?
C3 U1 C5 C10 -161.7(7) . . . . ?
C2 U1 C5 C10 158.0(7) . . . . ?
S6 U1 C5 C10 -33.0(6) . . . . ?
S5 U1 C5 C10 146.9(6) . . . . ?
C4 U1 C5 C10 -124.4(8) . . . . ?
C1 U1 C5 C10 120.9(8) . . . . ?
C4 C5 C10 C108 -16.9(10) . . . . ?
C1 C5 C10 C108 177.1(6) . . . . ?
U1 C5 C10 C108 80.6(7) . . . . ?
C4 C5 C10 C101 102.9(8) . . . . ?
C1 C5 C10 C101 -63.2(8) . . . . ?
U1 C5 C10 C101 -159.7(5) . . . . ?
C4 C5 C10 C107 -136.3(7) . . . . ?
C1 C5 C10 C107 57.6(9) . . . . ?
U1 C5 C10 C107 -38.9(8) . . . . ?
C37 N2 C21 C26 -105.4(9) . . . . ?
U1 N2 C21 C26 79.7(9) . . . . ?
C37 N2 C21 C22 76.4(10) . . . . ?
U1 N2 C21 C22 -98.6(8) . . . . ?
C26 C21 C22 C23 -3.9(13) . . . . ?
N2 C21 C22 C23 174.3(7) . . . . ?
C26 C21 C22 C27 177.3(9) . . . . ?
N2 C21 C22 C27 -4.5(12) . . . . ?
C21 C22 C23 C24 1.1(14) . . . . ?
C27 C22 C23 C24 179.9(9) . . . . ?
C22 C23 C24 C25 1.4(15) . . . . ?
C22 C23 C24 C28 -179.0(10) . . . . ?
C23 C24 C25 C26 -1.2(16) . . . . ?
C28 C24 C25 C26 179.3(10) . . . . ?
C24 C25 C26 C21 -1.6(15) . . . . ?
C24 C25 C26 C29 174.7(9) . . . . ?
C22 C21 C26 C25 4.2(13) . . . . ?
N2 C21 C26 C25 -174.0(8) . . . . ?
C22 C21 C26 C29 -171.8(9) . . . . ?
N2 C21 C26 C29 10.0(14) . . . . ?
C36 N31 C32 C33 -1.2(10) . . . . ?
U1 N31 C32 C33 178.5(5) . . . . ?
C36 N31 C32 C39 175.7(6) . . . . ?
U1 N31 C32 C39 -4.6(8) . . . . ?
N31 C32 C33 C34 2.3(12) . . . . ?
C39 C32 C33 C34 -174.4(7) . . . . ?
C32 C33 C34 C35 -1.1(12) . . . . ?
C33 C34 C35 C36 -1.2(12) . . . . ?
C34 C35 C36 N31 2.4(11) . . . . ?
C34 C35 C36 C37 -173.6(7) . . . . ?
C32 N31 C36 C35 -1.1(10) . . . . ?
U1 N31 C36 C35 179.3(5) . . . . ?
C32 N31 C36 C37 175.2(6) . . . . ?
U1 N31 C36 C37 -4.5(8) . . . . ?
C21 N2 C37 C36 -167.9(7) . . . . ?
U1 N2 C37 C36 7.4(8) . . . . ?
C21 N2 C37 C38 12.6(11) . . . . ?
U1 N2 C37 C38 -172.2(5) . . . . ?
C35 C36 C37 N2 173.9(7) . . . . ?
N31 C36 C37 N2 -2.3(10) . . . . ?
C35 C36 C37 C38 -6.5(11) . . . . ?
N31 C36 C37 C38 177.3(6) . . . . ?
C41 N4 C39 C32 -169.6(6) . . . . ?
U1 N4 C39 C32 6.5(8) . . . . ?
C41 N4 C39 C3A 11.0(10) . . . . ?
U1 N4 C39 C3A -172.9(6) . . . . ?
N31 C32 C39 N4 -1.5(9) . . . . ?
C33 C32 C39 N4 175.3(7) . . . . ?
N31 C32 C39 C3A 178.0(7) . . . . ?
C33 C32 C39 C3A -5.2(11) . . . . ?
C39 N4 C41 C46 -106.9(8) . . . . ?
U1 N4 C41 C46 77.2(8) . . . . ?
C39 N4 C41 C42 74.7(9) . . . . ?
U1 N4 C41 C42 -101.2(6) . . . . ?
C46 C41 C42 C43 -3.7(10) . . . . ?
N4 C41 C42 C43 174.8(6) . . . . ?
C46 C41 C42 C47 177.1(7) . . . . ?
N4 C41 C42 C47 -4.5(10) . . . . ?
C41 C42 C43 C44 -0.4(11) . . . . ?
C47 C42 C43 C44 178.8(7) . . . . ?
C42 C43 C44 C45 3.3(11) . . . . ?
C42 C43 C44 C48 -178.2(7) . . . . ?
C43 C44 C45 C46 -2.3(11) . . . . ?
C48 C44 C45 C46 179.2(7) . . . . ?
C44 C45 C46 C41 -1.7(11) . . . . ?
C44 C45 C46 C49 174.8(7) . . . . ?
C42 C41 C46 C45 4.7(11) . . . . ?
N4 C41 C46 C45 -173.8(6) . . . . ?
C42 C41 C46 C49 -171.7(7) . . . . ?
N4 C41 C46 C49 9.9(11) . . . . ?
U1 S5 C51 C56 -74.0(6) . . . . ?
U1 S5 C51 C52 110.2(6) . . . . ?
C56 C51 C52 C53 1.7(12) . . . . ?
S5 C51 C52 C53 177.7(7) . . . . ?
C51 C52 C53 C54 0.5(14) . . . . ?
C52 C53 C54 C55 -3.0(14) . . . . ?
C53 C54 C55 C56 3.3(14) . . . . ?
C52 C51 C56 C55 -1.5(11) . . . . ?
S5 C51 C56 C55 -177.4(6) . . . . ?
C54 C55 C56 C51 -1.0(13) . . . . ?
U1 S6 C61 C62 -85.2(7) . . . . ?
U1 S6 C61 C66 99.0(6) . . . . ?
C66 C61 C62 C63 0.6(12) . . . . ?
S6 C61 C62 C63 -175.3(6) . . . . ?
C61 C62 C63 C64 -1.0(13) . . . . ?
C62 C63 C64 C65 1.1(13) . . . . ?
C63 C64 C65 C66 -0.8(13) . . . . ?
C64 C65 C66 C61 0.4(12) . . . . ?
C62 C61 C66 C65 -0.3(12) . . . . ?
S6 C61 C66 C65 175.7(6) . . . . ?
C5 C10 C101 C102 -70.2(9) . . . . ?
C108 C10 C101 C102 51.4(10) . . . . ?
C107 C10 C101 C102 169.6(7) . . . . ?
C5 C10 C101 C106 104.6(9) . . . . ?
C108 C10 C101 C106 -133.9(9) . . . . ?
C107 C10 C101 C106 -15.7(11) . . . . ?
C106 C101 C102 C103 3.8(15) . . . . ?
C10 C101 C102 C103 179.0(10) . . . . ?
C101 C102 C103 C104 -1.7(19) . . . . ?
C102 C103 C104 C105 -2(2) . . . . ?
C103 C104 C105 C106 3(2) . . . . ?
C104 C105 C106 C101 -1(2) . . . . ?
C102 C101 C106 C105 -2.3(16) . . . . ?
C10 C101 C106 C105 -177.4(10) . . . . ?
C914 O913 C912 C911 169(3) . . . . ?
C912 O913 C914 C915 -176.4(15) . . . . ?

_iucr_refine_instruction_details 
;
TITL xl in P2(1)/n
CELL 1.54178  11.8172  19.4061  24.4379  90.000  99.239  90.000
ZERR    4.00   0.0004   0.0007   0.0008   0.000   0.003   0.000
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC  C   H   N   S   U   O
UNIT  212  224  12   8   4   1
OMIT    10  16   0
OMIT    -6  19   1
OMIT    -4  22   3
OMIT    -2   2   4
OMIT     9   3   4
OMIT    -8  14   4
OMIT    -5  21   4
OMIT    -5  20   8
OMIT    -8  13  10
OMIT   -12   8  13
OMIT    -8  11  13
OMIT   -12   8  14
OMIT    -7   1  15
OMIT    -8  10  15
OMIT    -8   0  16
OMIT    -6  18  16
OMIT    -7   1  19
OMIT    -7   7  19
OMIT    -7  10  19
OMIT    -7  11  19
OMIT    -6  13  19
OMIT    -7   2  21
OMIT    -7   2  22
OMIT    -7   4  22
OMIT    -7   1  23
OMIT    -7   5  23
OMIT    -6   2  25
OMIT    -6   5  25
OMIT    -6   3  26
OMIT    -6   4  26
OMIT    -6   5  26
OMIT    -3   4   4
OMIT    -1   5   5
OMIT   -13   9   5
OMIT    -8  13   9
OMIT   -12  10  12
OMIT    -6  11  12
OMIT    -8  12  12
OMIT    -7   0  15
OMIT    -7   9  15
OMIT    -7   1  16
OMIT    -7   2  16
OMIT    -7  10  16
OMIT    -7  11  16
OMIT    -7   1  17
OMIT    -7   2  17
OMIT    -8   7  17
OMIT    -7  11  17
OMIT    -8   0  18
OMIT    -7   1  18
OMIT    -7   2  18
OMIT    -7  14  18
OMIT    -7   0  19
OMIT    -7   2  19
OMIT    -7   2  20
OMIT    -7   0  21
OMIT    -6   0  22
OMIT    -7   1  22
OMIT    -6   1  24
OMIT    -6   1  25
OMIT    -6   0  26
L.S. 5
PLAN  -20
SIZE 0.05 0.16 0.2
TEMP -123.15
BOND $H
CONF
FMAP 2
REM DFIX 1.48 o8 c7aa
ACTA
WGHT    0.145800    5.749300
FVAR       1.87675
U1    5    0.251985    0.082016    0.176987    11.00000    0.04276    0.04572 =
         0.04889   -0.00225    0.00887    0.00074
S5    4    0.472465    0.115336    0.222985    11.00000    0.04555    0.05668 =
         0.05320   -0.00053    0.00803   -0.00159
S6    4    0.053729    0.011975    0.138638    11.00000    0.04526    0.05290 =
         0.05497   -0.00023    0.00700   -0.00255
O913  6    0.679079    0.319479    0.175409    11.00000    0.26607    0.14076 =
         0.11350   -0.01478    0.01959   -0.10798
N2    3    0.231172    0.030696    0.269841    11.00000    0.05153    0.05505 =
         0.05068    0.00092    0.01866   -0.00350
N4    3    0.334818    0.038496    0.096585    11.00000    0.04512    0.05066 =
         0.04531   -0.00086    0.01540   -0.00371
N31   3    0.325040   -0.031855    0.190083    11.00000    0.03981    0.05123 =
         0.04577   -0.00173    0.01076   -0.00103
C1    1    0.222335    0.217473    0.134319    11.00000    0.06296    0.04477 =
         0.05698   -0.00070    0.00993    0.00140
AFIX  43
H1    2    0.253952    0.226975    0.101752    11.00000   -1.20000
AFIX   0
C2    1    0.281200    0.221196    0.189412    11.00000    0.05483    0.04460 =
         0.06598   -0.00253   -0.00106    0.00301
AFIX  43
H2    2    0.359077    0.234237    0.200186    11.00000   -1.20000
AFIX   0
C3    1    0.205433    0.202434    0.225403    11.00000    0.07585    0.05114 =
         0.04901   -0.01224    0.00789    0.01582
AFIX  43
H3    2    0.222355    0.200569    0.264713    11.00000   -1.20000
AFIX   0
C4    1    0.098915    0.186760    0.192303    11.00000    0.06189    0.05167 =
         0.05723   -0.00515    0.00940    0.00941
AFIX  43
H4    2    0.032169    0.171684    0.205910    11.00000   -1.20000
AFIX   0
C5    1    0.107339    0.196974    0.136267    11.00000    0.05259    0.04433 =
         0.05438   -0.00401    0.00711    0.00352
C10   1    0.010144    0.201087    0.087165    11.00000    0.05852    0.04894 =
         0.05630    0.00010    0.00341    0.00388
C21   1    0.199197    0.071584    0.315155    11.00000    0.05537    0.06646 =
         0.05553   -0.00449    0.02339    0.00630
C22   1    0.285905    0.094223    0.357064    11.00000    0.07441    0.06047 =
         0.04800   -0.00205    0.01868   -0.00068
C23   1    0.254978    0.138782    0.397677    11.00000    0.08948    0.07497 =
         0.05075   -0.00912    0.01250   -0.01091
AFIX  43
H23   2    0.313197    0.155210    0.426048    11.00000   -1.20000
AFIX   0
C24   1    0.144443    0.159285    0.397832    11.00000    0.07170    0.10201 =
         0.07073   -0.01866    0.02660    0.00791
C25   1    0.059324    0.133630    0.356748    11.00000    0.07495    0.08965 =
         0.07322   -0.01297    0.03127    0.01506
AFIX  43
H25   2   -0.018113    0.146766    0.356764    11.00000   -1.20000
AFIX   0
C26   1    0.085000    0.089202    0.315667    11.00000    0.06369    0.07741 =
         0.06328   -0.00580    0.02253   -0.00276
C27   1    0.408852    0.074060    0.359429    11.00000    0.06394    0.07333 =
         0.05664   -0.01060    0.01080    0.00355
AFIX 137
H27A  2    0.456605    0.100474    0.388606    11.00000   -1.50000
H27B  2    0.432844    0.083779    0.323642    11.00000   -1.50000
H27C  2    0.417605    0.024726    0.367586    11.00000   -1.50000
AFIX   0
C28   1    0.113449    0.207732    0.440991    11.00000    0.12134    0.12829 =
         0.08347   -0.03203    0.02871    0.01544
AFIX 137
H28A  2    0.088962    0.181168    0.471130    11.00000   -1.50000
H28B  2    0.050790    0.237862    0.424240    11.00000   -1.50000
H28C  2    0.180364    0.235784    0.455771    11.00000   -1.50000
AFIX   0
C29   1   -0.014955    0.059662    0.276359    11.00000    0.05839    0.10693 =
         0.06948   -0.00883    0.02002   -0.00498
AFIX 137
H29A  2   -0.030975    0.012870    0.288114    11.00000   -1.50000
H29B  2    0.003992    0.058282    0.238777    11.00000   -1.50000
H29C  2   -0.082723    0.088673    0.276687    11.00000   -1.50000
AFIX   0
C32   1    0.382635   -0.061102    0.151168    11.00000    0.04273    0.05657 =
         0.05410    0.00670    0.01107    0.00436
C33   1    0.428281   -0.128046    0.159738    11.00000    0.06209    0.05447 =
         0.06582   -0.00252    0.01740    0.01198
AFIX  43
H33   2    0.470364   -0.147403    0.133484    11.00000   -1.20000
AFIX   0
C34   1    0.412835   -0.165376    0.205199    11.00000    0.06569    0.05349 =
         0.06648    0.00683    0.01525    0.00912
AFIX  43
H34   2    0.442489   -0.210797    0.210650    11.00000   -1.20000
AFIX   0
C35   1    0.353046   -0.135518    0.243089    11.00000    0.05533    0.05573 =
         0.05325    0.01085    0.01134   -0.00324
AFIX  43
H35   2    0.340276   -0.161246    0.274603    11.00000   -1.20000
AFIX   0
C36   1    0.311659   -0.069608    0.236312    11.00000    0.04458    0.05748 =
         0.05273    0.00680    0.01094   -0.00596
C37   1    0.258255   -0.033843    0.278140    11.00000    0.04662    0.06538 =
         0.04988   -0.00325    0.01154    0.00191
C38   1    0.236290   -0.073354    0.328583    11.00000    0.07324    0.05520 =
         0.06878    0.00341    0.02207    0.00097
AFIX 137
H38A  2    0.195975   -0.043690    0.351588    11.00000   -1.50000
H38B  2    0.309500   -0.088133    0.350060    11.00000   -1.50000
H38C  2    0.189130   -0.113896    0.316856    11.00000   -1.50000
AFIX   0
C39   1    0.387864   -0.021702    0.101322    11.00000    0.04678    0.05734 =
         0.04855   -0.00527    0.01007    0.00759
C3A   1    0.452933   -0.050634    0.058797    11.00000    0.07747    0.07492 =
         0.06460    0.01133    0.03448    0.01436
AFIX 137
H3A1  2    0.436553   -0.023303    0.024723    11.00000   -1.50000
H3A2  2    0.429528   -0.098512    0.050829    11.00000   -1.50000
H3A3  2    0.535295   -0.049017    0.073013    11.00000   -1.50000
AFIX   0
C41   1    0.320345    0.074956    0.043479    11.00000    0.04634    0.04594 =
         0.04797   -0.00095    0.01520    0.00418
C42   1    0.238465    0.051773   -0.000602    11.00000    0.05227    0.05700 =
         0.04237   -0.00826    0.01340    0.00177
C43   1    0.219351    0.090277   -0.049153    11.00000    0.04660    0.08312 =
         0.04291   -0.00494    0.01012   -0.00145
AFIX  43
H43   2    0.164252    0.074519   -0.079180    11.00000   -1.20000
AFIX   0
C44   1    0.278021    0.150889   -0.055193    11.00000    0.05213    0.07283 =
         0.04519    0.00365    0.01384    0.00811
C45   1    0.361801    0.170386   -0.011798    11.00000    0.05613    0.06206 =
         0.04566    0.00458    0.01600   -0.00284
AFIX  43
H45   2    0.404845    0.210913   -0.015762    11.00000   -1.20000
AFIX   0
C46   1    0.385730    0.133582    0.037066    11.00000    0.04987    0.06360 =
         0.04685   -0.00370    0.01453   -0.01139
C47   1    0.170545   -0.012511    0.003561    11.00000    0.06193    0.07908 =
         0.05178   -0.01345    0.01510   -0.01759
AFIX 137
H47A  2    0.221835   -0.052491    0.006590    11.00000   -1.50000
H47B  2    0.112326   -0.017146   -0.029638    11.00000   -1.50000
H47C  2    0.132971   -0.010015    0.036457    11.00000   -1.50000
AFIX   0
C48   1    0.253148    0.193074   -0.107915    11.00000    0.07812    0.09245 =
         0.06157    0.02450    0.00418    0.00526
AFIX 137
H48A  2    0.277582    0.167385   -0.138513    11.00000   -1.50000
H48B  2    0.295076    0.236771   -0.102765    11.00000   -1.50000
H48C  2    0.170694    0.202356   -0.116571    11.00000   -1.50000
AFIX   0
C49   1    0.486006    0.155554    0.080381    11.00000    0.07134    0.07995 =
         0.05356    0.00885    0.00431   -0.02446
AFIX 137
H49A  2    0.549207    0.122760    0.080808    11.00000   -1.50000
H49B  2    0.462031    0.156460    0.116947    11.00000   -1.50000
H49C  2    0.511526    0.201628    0.071354    11.00000   -1.50000
AFIX   0
C51   1    0.571842    0.045714    0.223377    11.00000    0.03610    0.05987 =
         0.05464   -0.00441    0.00780    0.00484
C52   1    0.654890    0.047337    0.189283    11.00000    0.06073    0.08667 =
         0.05571    0.00572    0.01137    0.00195
AFIX  43
H52   2    0.656593    0.085105    0.164696    11.00000   -1.20000
AFIX   0
C53   1    0.734630   -0.004101    0.190095    11.00000    0.05290    0.11276 =
         0.07392    0.00397    0.01914    0.01715
AFIX  43
H53   2    0.790961   -0.001424    0.166472    11.00000   -1.20000
AFIX   0
C54   1    0.733302   -0.060662    0.225693    11.00000    0.05217    0.07557 =
         0.09334   -0.00815    0.01225    0.00570
AFIX  43
H54   2    0.785672   -0.097771    0.225511    11.00000   -1.20000
AFIX   0
C55   1    0.654098   -0.060454    0.260579    11.00000    0.05574    0.06612 =
         0.08375    0.00879    0.00972   -0.00593
AFIX  43
H55   2    0.654389   -0.097102    0.286374    11.00000   -1.20000
AFIX   0
C56   1    0.573477   -0.008789    0.259691    11.00000    0.04635    0.05902 =
         0.07358    0.00296    0.01143    0.00327
AFIX  43
H56   2    0.518841   -0.010808    0.284235    11.00000   -1.20000
AFIX   0
C61   1    0.064871   -0.077741    0.153745    11.00000    0.03856    0.04949 =
         0.05368    0.00429    0.00641   -0.00141
C62   1    0.109320   -0.123121    0.119895    11.00000    0.06972    0.05801 =
         0.06619    0.00959    0.01494   -0.01049
AFIX  43
H62   2    0.140381   -0.106325    0.088937    11.00000   -1.20000
AFIX   0
C63   1    0.109433   -0.194413    0.130523    11.00000    0.08682    0.05552 =
         0.07238   -0.00129    0.00364    0.00223
AFIX  43
H63   2    0.139418   -0.225472    0.106430    11.00000   -1.20000
AFIX   0
C64   1    0.065960   -0.219395    0.175996    11.00000    0.06594    0.06324 =
         0.07800    0.01427   -0.00649   -0.00254
AFIX  43
H64   2    0.067073   -0.267407    0.183655    11.00000   -1.20000
AFIX   0
C65   1    0.020930   -0.173602    0.210099    11.00000    0.06146    0.08944 =
         0.07484    0.03127    0.01149   -0.01206
AFIX  43
H65   2   -0.009876   -0.190525    0.241090    11.00000   -1.20000
AFIX   0
C66   1    0.020027   -0.102965    0.199714    11.00000    0.05018    0.07155 =
         0.06268    0.01456    0.01635    0.00183
AFIX  43
H66   2   -0.010773   -0.072017    0.223613    11.00000   -1.20000
AFIX   0
C101  1   -0.004341    0.278398    0.072873    11.00000    0.06517    0.05420 =
         0.05180   -0.00244   -0.00388    0.00356
C102  1   -0.048383    0.323576    0.107425    11.00000    0.09625    0.06735 =
         0.09240   -0.00614    0.02765    0.01304
AFIX  43
H102  2   -0.071243    0.306190    0.140314    11.00000   -1.20000
AFIX   0
C103  1   -0.060545    0.392319    0.096360    11.00000    0.11976    0.07037 =
         0.10807   -0.00667    0.02417    0.02668
AFIX  43
H103  2   -0.093348    0.421420    0.120870    11.00000   -1.20000
AFIX   0
C104  1   -0.025832    0.419563    0.050241    11.00000    0.16456    0.06012 =
         0.07678    0.00035   -0.04432    0.00450
AFIX  43
H104  2   -0.036198    0.467111    0.041622    11.00000   -1.20000
AFIX   0
C105  1    0.024167    0.376584    0.016874    11.00000    0.18295    0.07739 =
         0.05450    0.01378    0.00757   -0.00370
AFIX  43
H105  2    0.052674    0.395070   -0.014238    11.00000   -1.20000
AFIX   0
C106  1    0.034025    0.307283    0.027400    11.00000    0.14979    0.06654 =
         0.06386    0.00135    0.00814    0.00422
AFIX  43
H106  2    0.067834    0.278522    0.003022    11.00000   -1.20000
AFIX   0
C107  1    0.039736    0.159138    0.037606    11.00000    0.06582    0.05559 =
         0.05777   -0.00514    0.00876    0.00174
AFIX 137
H10A  2    0.113152    0.175034    0.028441    11.00000   -1.50000
H10B  2   -0.020582    0.165605    0.005483    11.00000   -1.50000
H10C  2    0.045406    0.110169    0.047464    11.00000   -1.50000
AFIX   0
C108  1   -0.102276    0.172207    0.100701    11.00000    0.05410    0.07086 =
         0.06596   -0.01113    0.00877   -0.00020
AFIX 137
H10D  2   -0.093233    0.122916    0.108983    11.00000   -1.50000
H10E  2   -0.163156    0.178800    0.068838    11.00000   -1.50000
H10F  2   -0.122622    0.196360    0.132974    11.00000   -1.50000
AFIX   0
C911  1    0.579065    0.412413    0.117843    11.00000    0.34507    0.16409 =
         0.41583   -0.01256    0.01875   -0.00149
AFIX 137
H91A  2    0.526252    0.429237    0.141925    11.00000   -1.50000
H91B  2    0.546346    0.421153    0.079025    11.00000   -1.50000
H91C  2    0.652612    0.436468    0.126873    11.00000   -1.50000
AFIX   0
C912  1    0.596615    0.339754    0.126198    11.00000    0.32359    0.12656 =
         0.09516    0.01055   -0.04895   -0.09371
AFIX  23
H91D  2    0.623088    0.320406    0.092962    11.00000   -1.20000
H91E  2    0.521751    0.318252    0.128920    11.00000   -1.20000
AFIX   0
C914  1    0.678122    0.249914    0.187670    11.00000    0.10012    0.13190 =
         0.09535   -0.05006    0.03570   -0.02720
AFIX  23
H91F  2    0.700706    0.223368    0.156552    11.00000   -1.20000
H91G  2    0.599278    0.235959    0.191660    11.00000   -1.20000
AFIX   0
C915  1    0.758985    0.232543    0.240626    11.00000    0.12751    0.16195 =
         0.14083   -0.07464    0.05079   -0.03131
AFIX 133
H91H  2    0.831415    0.257359    0.241278    11.00000   -1.50000
H91I  2    0.773736    0.182829    0.242072    11.00000   -1.50000
H91J  2    0.724005    0.246226    0.272715    11.00000   -1.50000
 
HKLF 4
 
REM  xl in P2(1)/n
REM R1 =  0.0649 for   8699 Fo > 4sig(Fo)  and  0.0691 for all   9730 data
REM    588 parameters refined using      0 restraints
 
END  
     
WGHT      0.1458      5.7493 
REM Highest difference peak  4.144,  deepest hole -1.764,  1-sigma level  0.185
Q1    1   0.3226  0.0902  0.1825  11.00000  0.05    4.14
Q2    1   0.1774  0.0824  0.1713  11.00000  0.05    3.88
Q3    1   0.2435  0.0845  0.1420  11.00000  0.05    2.26
Q4    1   0.2564  0.0682  0.1469  11.00000  0.05    2.04
Q5    1   0.2599  0.0412  0.1906  11.00000  0.05    1.88
Q6    1   0.2539  0.0632  0.2087  11.00000  0.05    1.81
Q7    1   0.2465  0.1134  0.1966  11.00000  0.05    1.79
Q8    1   0.2522  0.1002  0.2116  11.00000  0.05    1.77
Q9    1   0.2401  0.1359  0.1646  11.00000  0.05    1.75
Q10   1   0.4045  0.0930  0.2249  11.00000  0.05    0.83
Q11   1  -0.0206  0.0167  0.1291  11.00000  0.05    0.74
Q12   1   0.5442  0.1243  0.2287  11.00000  0.05    0.74
Q13   1   0.2065  0.0000  0.2307  11.00000  0.05    0.66
Q14   1   0.4795  0.0848  0.2504  11.00000  0.05    0.66
Q15   1   0.1037  0.0781  0.1272  11.00000  0.05    0.66
Q16   1   0.1303  0.0189  0.1410  11.00000  0.05    0.65
Q17   1   0.3528  0.0999  0.0413  11.00000  0.05    0.61
Q18   1   0.1534  0.1593  0.1885  11.00000  0.05    0.60
Q19   1   0.2348  0.0798 -0.0117  11.00000  0.05    0.56
Q20   1   0.0659 -0.0207  0.1565  11.00000  0.05    0.56
;
_database_code_depnum_ccdc_archive 'CCDC 1000462'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_JK5151
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H46 Cl2 N3 U1,C4 H10 O1'
_chemical_formula_sum            'C45 H56 Cl2 N3 O U'
_chemical_formula_weight         963.85

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   8.22010(10)
_cell_length_b                   24.8482(5)
_cell_length_c                   20.3997(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.7080(10)
_cell_angle_gamma                90
_cell_volume                     4162.08(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    36296
_cell_measurement_theta_min      1.292
_cell_measurement_theta_max      28.293
_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             1924
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    4.065
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.138
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus tube'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36296
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.292
_diffrn_reflns_theta_max         28.293
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_special_details          'crystal mosaicity 0.45'
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10180
_reflns_number_gt                6451
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged in SCALEPACK in HKL2000

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
;

_computing_data_collection       'Nonius Collect (Nonius, 1998)'
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'local programs'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         10180
_refine_ls_number_parameters     481
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0990
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.35788(2) 0.13532(2) 0.34667(2) 0.02686(7) Uani 1 1 d . . . . .
Cl1 Cl 0.19600(12) 0.03995(5) 0.36022(6) 0.0272(3) Uani 1 1 d . . . . .
Cl2 Cl 0.60150(14) 0.20358(6) 0.35623(6) 0.0348(3) Uani 1 1 d . . . . .
O1 O 0.9074(5) 0.4341(2) 0.4024(2) 0.0576(12) Uani 1 1 d . . . . .
N1 N 0.5385(4) 0.08038(17) 0.27788(19) 0.0277(10) Uani 1 1 d . . . . .
N2 N 0.5513(4) 0.08145(17) 0.40945(19) 0.0259(9) Uani 1 1 d . . . . .
N3 N 0.3431(4) 0.14578(16) 0.46515(19) 0.0254(10) Uani 1 1 d . . . . .
C1 C 0.7811(6) 0.0234(3) 0.2698(3) 0.0441(15) Uani 1 1 d . . . . .
H1A H 0.7558 -0.0143 0.2699 0.066 Uiso 1 1 calc R U . . .
H1B H 0.8877 0.0290 0.2899 0.066 Uiso 1 1 calc R U . . .
H1C H 0.7786 0.0364 0.2254 0.066 Uiso 1 1 calc R U . . .
C2 C 0.6591(6) 0.0532(2) 0.3072(2) 0.0296(12) Uani 1 1 d . . . . .
C3 C 0.6658(5) 0.0516(2) 0.3782(2) 0.0284(11) Uani 1 1 d . . . . .
C4 C 0.7749(5) 0.0191(2) 0.4147(3) 0.0319(12) Uani 1 1 d . . . . .
H4 H 0.8553 0.0003 0.3937 0.038 Uiso 1 1 calc R U . . .
C5 C 0.7643(5) 0.0145(2) 0.4818(2) 0.0318(12) Uani 1 1 d . . . . .
H5 H 0.8347 -0.0081 0.5059 0.038 Uiso 1 1 calc R U . . .
C6 C 0.6482(5) 0.0440(2) 0.5128(2) 0.0288(12) Uani 1 1 d . . . . .
H6 H 0.6397 0.0410 0.5579 0.035 Uiso 1 1 calc R U . . .
C7 C 0.5435(5) 0.0781(2) 0.4769(2) 0.0256(11) Uani 1 1 d . . . . .
C8 C 0.4288(5) 0.1138(2) 0.5055(2) 0.0290(12) Uani 1 1 d . . . . .
C9 C 0.4118(6) 0.1156(2) 0.5787(2) 0.0371(13) Uani 1 1 d . . . . .
H9A H 0.5035 0.1341 0.5989 0.056 Uiso 1 1 calc R U . . .
H9B H 0.4079 0.0795 0.5955 0.056 Uiso 1 1 calc R U . . .
H9C H 0.3133 0.1342 0.5882 0.056 Uiso 1 1 calc R U . . .
C10 C 0.5151(6) 0.0760(2) 0.2074(2) 0.0298(12) Uani 1 1 d . . . . .
C11 C 0.4307(6) 0.0318(2) 0.1812(3) 0.0391(14) Uani 1 1 d . . . . .
C12 C 0.3949(7) 0.0298(2) 0.1148(3) 0.0418(14) Uani 1 1 d . . . . .
H12 H 0.3356 0.0009 0.0974 0.050 Uiso 1 1 calc R U . . .
C13 C 0.4449(6) 0.0699(2) 0.0730(3) 0.0394(14) Uani 1 1 d . . . . .
C14 C 0.5368(6) 0.1110(2) 0.1000(3) 0.0349(13) Uani 1 1 d . . . . .
H14 H 0.5752 0.1374 0.0724 0.042 Uiso 1 1 calc R U . . .
C15 C 0.5747(6) 0.1150(2) 0.1663(2) 0.0306(12) Uani 1 1 d . . . . .
C16 C 0.2547(5) 0.1904(2) 0.4919(2) 0.0283(12) Uani 1 1 d . . . . .
C17 C 0.0835(6) 0.1880(2) 0.4925(2) 0.0347(13) Uani 1 1 d . . . . .
C18 C 0.0031(6) 0.2339(2) 0.5139(3) 0.0379(14) Uani 1 1 d . . . . .
H18 H -0.1101 0.2336 0.5135 0.045 Uiso 1 1 calc R U . . .
C19 C 0.0847(6) 0.2800(2) 0.5357(3) 0.0359(13) Uani 1 1 d . . . . .
C20 C 0.2515(6) 0.2795(2) 0.5360(2) 0.0322(12) Uani 1 1 d . . . . .
H20 H 0.3080 0.3098 0.5513 0.039 Uiso 1 1 calc R U . . .
C21 C 0.3400(5) 0.2358(2) 0.5145(2) 0.0294(12) Uani 1 1 d . . . . .
C23 C 0.2358(6) 0.1822(2) 0.2301(2) 0.0333(13) Uani 1 1 d . . . . .
H23 H 0.3084 0.1841 0.1965 0.040 Uiso 1 1 calc R U . . .
C24 C 0.1373(6) 0.1378(2) 0.2440(3) 0.0383(14) Uani 1 1 d . . . . .
H24 H 0.1326 0.1054 0.2212 0.046 Uiso 1 1 calc R U . . .
C25 C 0.0483(6) 0.1511(2) 0.2978(3) 0.0363(14) Uani 1 1 d . . . . .
H25 H -0.0278 0.1292 0.3171 0.044 Uiso 1 1 calc R U . . .
C26 C 0.0918(5) 0.2027(2) 0.3181(2) 0.0311(12) Uani 1 1 d . . . . .
H26 H 0.0519 0.2207 0.3540 0.037 Uiso 1 1 calc R U . . .
C27 C 0.2067(5) 0.2233(2) 0.2753(2) 0.0266(11) Uani 1 1 d . . . . .
C28 C 0.2545(6) 0.2822(2) 0.2697(3) 0.0313(12) Uani 1 1 d . . . . .
C29 C 0.4078(6) 0.2890(2) 0.2297(3) 0.0432(15) Uani 1 1 d . . . . .
H29A H 0.4926 0.2658 0.2473 0.065 Uiso 1 1 calc R U . . .
H29B H 0.4438 0.3257 0.2322 0.065 Uiso 1 1 calc R U . . .
H29C H 0.3825 0.2796 0.1847 0.065 Uiso 1 1 calc R U . . .
C30 C 0.2882(7) 0.3072(2) 0.3382(3) 0.0437(15) Uani 1 1 d . . . . .
H30A H 0.1936 0.3033 0.3637 0.065 Uiso 1 1 calc R U . . .
H30B H 0.3134 0.3447 0.3337 0.065 Uiso 1 1 calc R U . . .
H30C H 0.3788 0.2891 0.3600 0.065 Uiso 1 1 calc R U . . .
C31 C 0.1113(6) 0.3129(2) 0.2327(3) 0.0330(12) Uani 1 1 d . . . . .
C32 C -0.0286(7) 0.2874(3) 0.2086(3) 0.0478(16) Uani 1 1 d . . . . .
H32 H -0.0398 0.2505 0.2145 0.057 Uiso 1 1 calc R U . . .
C33 C -0.1522(7) 0.3159(3) 0.1760(3) 0.0599(19) Uani 1 1 d . . . . .
H33 H -0.2451 0.2979 0.1601 0.072 Uiso 1 1 calc R U . . .
C34 C -0.1393(7) 0.3699(3) 0.1669(3) 0.0497(16) Uani 1 1 d . . . . .
H34 H -0.2227 0.3888 0.1447 0.060 Uiso 1 1 calc R U . . .
C35 C -0.0048(7) 0.3959(3) 0.1903(3) 0.0528(17) Uani 1 1 d . . . . .
H35 H 0.0038 0.4329 0.1854 0.063 Uiso 1 1 calc R U . . .
C36 C 0.1217(7) 0.3668(2) 0.2219(3) 0.0455(15) Uani 1 1 d . . . . .
H36 H 0.2160 0.3850 0.2360 0.055 Uiso 1 1 calc R U . . .
C37 C 0.7325(9) 0.3583(3) 0.4009(4) 0.080(2) Uani 1 1 d . . . . .
H37A H 0.7267 0.3604 0.4478 0.119 Uiso 1 1 calc R U . . .
H37B H 0.7230 0.3214 0.3873 0.119 Uiso 1 1 calc R U . . .
H37C H 0.6453 0.3788 0.3804 0.119 Uiso 1 1 calc R U . . .
C38 C 0.8888(9) 0.3799(3) 0.3816(4) 0.067(2) Uani 1 1 d . . . . .
H38A H 0.9769 0.3584 0.4010 0.081 Uiso 1 1 calc R U . . .
H38B H 0.8944 0.3781 0.3343 0.081 Uiso 1 1 calc R U . . .
C39 C 1.0453(8) 0.4602(4) 0.3788(3) 0.072(2) Uani 1 1 d . . . . .
H39A H 1.0365 0.4614 0.3312 0.086 Uiso 1 1 calc R U . . .
H39B H 1.1425 0.4399 0.3917 0.086 Uiso 1 1 calc R U . . .
C40 C 1.0603(9) 0.5168(3) 0.4055(4) 0.077(2) Uani 1 1 d . . . . .
H40A H 0.9730 0.5385 0.3870 0.115 Uiso 1 1 calc R U . . .
H40B H 1.1627 0.5319 0.3941 0.115 Uiso 1 1 calc R U . . .
H40C H 1.0547 0.5160 0.4524 0.115 Uiso 1 1 calc R U . . .
C11A C 0.3770(8) -0.0148(3) 0.2233(3) 0.0598(19) Uani 1 1 d . . . . .
H11A H 0.2987 -0.0363 0.1986 0.090 Uiso 1 1 calc R U . . .
H11B H 0.3286 -0.0011 0.2618 0.090 Uiso 1 1 calc R U . . .
H11C H 0.4698 -0.0366 0.2360 0.090 Uiso 1 1 calc R U . . .
C13A C 0.4006(8) 0.0687(3) 0.0000(3) 0.0619(19) Uani 1 1 d . . . . .
H13A H 0.3320 0.0989 -0.0114 0.093 Uiso 1 1 calc R U . . .
H13B H 0.3436 0.0359 -0.0108 0.093 Uiso 1 1 calc R U . . .
H13C H 0.4980 0.0706 -0.0241 0.093 Uiso 1 1 calc R U . . .
C15A C 0.6778(6) 0.1613(2) 0.1928(3) 0.0375(13) Uani 1 1 d . . . . .
H15A H 0.7870 0.1490 0.2024 0.056 Uiso 1 1 calc R U . . .
H15B H 0.6328 0.1749 0.2321 0.056 Uiso 1 1 calc R U . . .
H15C H 0.6790 0.1895 0.1605 0.056 Uiso 1 1 calc R U . . .
C17A C -0.0104(6) 0.1385(2) 0.4753(3) 0.0443(15) Uani 1 1 d . . . . .
H17A H -0.0274 0.1182 0.5145 0.067 Uiso 1 1 calc R U . . .
H17B H 0.0492 0.1171 0.4456 0.067 Uiso 1 1 calc R U . . .
H17C H -0.1138 0.1483 0.4549 0.067 Uiso 1 1 calc R U . . .
C19A C -0.0061(7) 0.3282(3) 0.5587(3) 0.0532(17) Uani 1 1 d . . . . .
H19A H 0.0146 0.3326 0.6051 0.080 Uiso 1 1 calc R U . . .
H19B H -0.1207 0.3231 0.5495 0.080 Uiso 1 1 calc R U . . .
H19C H 0.0297 0.3597 0.5363 0.080 Uiso 1 1 calc R U . . .
C21A C 0.5245(5) 0.2392(2) 0.5184(3) 0.0377(14) Uani 1 1 d . . . . .
H21A H 0.5692 0.2074 0.4996 0.057 Uiso 1 1 calc R U . . .
H21B H 0.5625 0.2422 0.5635 0.057 Uiso 1 1 calc R U . . .
H21C H 0.5585 0.2702 0.4945 0.057 Uiso 1 1 calc R U . . .


_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 2.402(4) . ?
U1 N3 2.440(4) . ?
U1 N1 2.497(4) . ?
U1 Cl2 2.6246(13) . ?
U1 C24 2.706(5) . ?
U1 C25 2.718(5) . ?
U1 Cl1 2.7382(12) . ?
U1 C23 2.792(5) . ?
U1 C26 2.794(5) . ?
U1 C27 2.876(5) . ?
O1 C39 1.412(7) . ?
O1 C38 1.417(8) . ?
N1 C2 1.320(6) . ?
N1 C10 1.446(6) . ?
N2 C3 1.378(6) . ?
N2 C7 1.383(6) . ?
N3 C8 1.324(6) . ?
N3 C16 1.448(6) . ?
C1 C2 1.486(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.447(7) . ?
C3 C4 1.396(7) . ?
C4 C5 1.380(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.379(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.438(7) . ?
C8 C9 1.506(7) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C15 1.386(7) . ?
C10 C11 1.392(7) . ?
C11 C12 1.374(7) . ?
C11 C11A 1.521(8) . ?
C12 C13 1.385(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.371(8) . ?
C13 C13A 1.518(8) . ?
C14 C15 1.376(7) . ?
C14 H14 0.9300 . ?
C15 C15A 1.514(7) . ?
C16 C21 1.394(7) . ?
C16 C17 1.409(6) . ?
C17 C18 1.398(8) . ?
C17 C17A 1.485(7) . ?
C18 C19 1.391(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.371(7) . ?
C19 C19A 1.497(8) . ?
C20 C21 1.390(7) . ?
C20 H20 0.9300 . ?
C21 C21A 1.517(6) . ?
C23 C27 1.404(7) . ?
C23 C24 1.405(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.389(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.388(7) . ?
C25 H25 0.9300 . ?
C26 C27 1.412(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.520(7) . ?
C28 C29 1.543(7) . ?
C28 C30 1.545(7) . ?
C28 C31 1.566(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C36 1.362(8) . ?
C31 C32 1.383(7) . ?
C32 C33 1.383(8) . ?
C32 H32 0.9300 . ?
C33 C34 1.360(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.348(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.397(8) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.465(9) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.512(10) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 U1 N3 66.03(13) . . ?
N2 U1 N1 66.34(13) . . ?
N3 U1 N1 132.36(13) . . ?
N2 U1 Cl2 80.61(10) . . ?
N3 U1 Cl2 86.05(9) . . ?
N1 U1 Cl2 85.60(9) . . ?
N2 U1 C24 145.92(16) . . ?
N3 U1 C24 134.56(15) . . ?
N1 U1 C24 88.39(15) . . ?
Cl2 U1 C24 121.58(13) . . ?
N2 U1 C25 149.45(15) . . ?
N3 U1 C25 104.97(15) . . ?
N1 U1 C25 116.38(15) . . ?
Cl2 U1 C25 129.19(12) . . ?
C24 U1 C25 29.67(16) . . ?
N2 U1 Cl1 77.09(9) . . ?
N3 U1 Cl1 86.85(10) . . ?
N1 U1 Cl1 83.58(10) . . ?
Cl2 U1 Cl1 157.60(4) . . ?
C24 U1 Cl1 77.70(13) . . ?
C25 U1 Cl1 73.20(12) . . ?
N2 U1 C23 152.76(14) . . ?
N3 U1 C23 140.06(14) . . ?
N1 U1 C23 87.07(14) . . ?
Cl2 U1 C23 92.05(12) . . ?
C24 U1 C23 29.57(16) . . ?
C25 U1 C23 48.29(16) . . ?
Cl1 U1 C23 106.88(12) . . ?
N2 U1 C26 159.59(14) . . ?
N3 U1 C26 93.87(14) . . ?
N1 U1 C26 133.70(14) . . ?
Cl2 U1 C26 102.44(11) . . ?
C24 U1 C26 48.35(16) . . ?
C25 U1 C26 29.13(15) . . ?
Cl1 U1 C26 99.22(11) . . ?
C23 U1 C26 47.62(15) . . ?
N2 U1 C27 162.35(13) . . ?
N3 U1 C27 112.33(14) . . ?
N1 U1 C27 112.67(13) . . ?
Cl2 U1 C27 81.74(10) . . ?
C24 U1 C27 48.16(16) . . ?
C25 U1 C27 47.91(15) . . ?
Cl1 U1 C27 120.56(10) . . ?
C23 U1 C27 28.63(14) . . ?
C26 U1 C27 28.80(13) . . ?
C39 O1 C38 114.3(5) . . ?
C2 N1 C10 118.3(4) . . ?
C2 N1 U1 118.6(3) . . ?
C10 N1 U1 123.0(3) . . ?
C3 N2 C7 119.5(4) . . ?
C3 N2 U1 120.2(3) . . ?
C7 N2 U1 120.2(3) . . ?
C8 N3 C16 119.2(4) . . ?
C8 N3 U1 120.2(3) . . ?
C16 N3 U1 120.3(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 117.4(4) . . ?
N1 C2 C1 122.2(5) . . ?
C3 C2 C1 120.4(4) . . ?
N2 C3 C4 120.0(5) . . ?
N2 C3 C2 117.0(4) . . ?
C4 C3 C2 122.9(5) . . ?
C5 C4 C3 120.5(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 119.2(5) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 120.5(5) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
N2 C7 C6 120.2(4) . . ?
N2 C7 C8 115.4(4) . . ?
C6 C7 C8 124.3(5) . . ?
N3 C8 C7 117.2(4) . . ?
N3 C8 C9 121.9(5) . . ?
C7 C8 C9 120.9(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 120.2(5) . . ?
C15 C10 N1 121.0(5) . . ?
C11 C10 N1 118.8(5) . . ?
C12 C11 C10 119.2(5) . . ?
C12 C11 C11A 118.3(5) . . ?
C10 C11 C11A 122.5(5) . . ?
C11 C12 C13 121.6(5) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 117.6(5) . . ?
C14 C13 C13A 120.8(6) . . ?
C12 C13 C13A 121.7(5) . . ?
C13 C14 C15 122.9(5) . . ?
C13 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
C14 C15 C10 118.3(5) . . ?
C14 C15 C15A 120.1(5) . . ?
C10 C15 C15A 121.5(4) . . ?
C21 C16 C17 121.2(5) . . ?
C21 C16 N3 119.4(4) . . ?
C17 C16 N3 119.3(5) . . ?
C18 C17 C16 117.1(5) . . ?
C18 C17 C17A 120.0(5) . . ?
C16 C17 C17A 122.8(5) . . ?
C19 C18 C17 123.0(5) . . ?
C19 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
C20 C19 C18 117.5(5) . . ?
C20 C19 C19A 121.3(5) . . ?
C18 C19 C19A 121.3(5) . . ?
C19 C20 C21 122.9(5) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C20 C21 C16 118.3(4) . . ?
C20 C21 C21A 118.5(5) . . ?
C16 C21 C21A 123.2(5) . . ?
C27 C23 C24 108.7(5) . . ?
C27 C23 U1 79.0(3) . . ?
C24 C23 U1 71.8(3) . . ?
C27 C23 H23 125.6 . . ?
C24 C23 H23 125.6 . . ?
U1 C23 H23 115.5 . . ?
C25 C24 C23 107.6(5) . . ?
C25 C24 U1 75.6(3) . . ?
C23 C24 U1 78.6(3) . . ?
C25 C24 H24 126.2 . . ?
C23 C24 H24 126.2 . . ?
U1 C24 H24 112.2 . . ?
C26 C25 C24 108.5(5) . . ?
C26 C25 U1 78.5(3) . . ?
C24 C25 U1 74.7(3) . . ?
C26 C25 H25 125.7 . . ?
C24 C25 H25 125.7 . . ?
U1 C25 H25 113.4 . . ?
C25 C26 C27 108.7(5) . . ?
C25 C26 U1 72.4(3) . . ?
C27 C26 U1 78.8(3) . . ?
C25 C26 H26 125.6 . . ?
C27 C26 H26 125.6 . . ?
U1 C26 H26 115.2 . . ?
C23 C27 C26 106.4(5) . . ?
C23 C27 C28 126.7(5) . . ?
C26 C27 C28 125.4(5) . . ?
C23 C27 U1 72.3(3) . . ?
C26 C27 U1 72.4(3) . . ?
C28 C27 U1 131.5(3) . . ?
C27 C28 C29 111.5(4) . . ?
C27 C28 C30 110.8(4) . . ?
C29 C28 C30 108.6(4) . . ?
C27 C28 C31 108.3(4) . . ?
C29 C28 C31 107.8(4) . . ?
C30 C28 C31 109.8(4) . . ?
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 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C31 C32 116.9(5) . . ?
C36 C31 C28 120.4(5) . . ?
C32 C31 C28 122.7(5) . . ?
C31 C32 C33 121.0(6) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C34 C33 C32 120.7(6) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C33 119.5(5) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 119.8(6) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C35 122.1(5) . . ?
C31 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 C37 110.6(6) . . ?
O1 C38 H38A 109.5 . . ?
C37 C38 H38A 109.5 . . ?
O1 C38 H38B 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
O1 C39 C40 110.9(6) . . ?
O1 C39 H39A 109.5 . . ?
C40 C39 H39A 109.5 . . ?
O1 C39 H39B 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 108.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C11 C11A H11A 109.5 . . ?
C11 C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C11 C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C13 C13A H13A 109.5 . . ?
C13 C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C13 C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C15 C15A H15A 109.5 . . ?
C15 C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C15 C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C17 C17A H17A 109.5 . . ?
C17 C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C17 C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C19 C19A H19A 109.5 . . ?
C19 C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C19 C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C21 C21A H21A 109.5 . . ?
C21 C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C21 C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 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
C10 N1 C2 C3 -171.0(4) . . . . ?
U1 N1 C2 C3 7.7(6) . . . . ?
C10 N1 C2 C1 6.8(7) . . . . ?
U1 N1 C2 C1 -174.4(4) . . . . ?
C7 N2 C3 C4 -1.3(7) . . . . ?
U1 N2 C3 C4 -178.1(4) . . . . ?
C7 N2 C3 C2 174.9(4) . . . . ?
U1 N2 C3 C2 -2.0(6) . . . . ?
N1 C2 C3 N2 -4.0(7) . . . . ?
C1 C2 C3 N2 178.2(5) . . . . ?
N1 C2 C3 C4 172.0(5) . . . . ?
C1 C2 C3 C4 -5.8(8) . . . . ?
N2 C3 C4 C5 3.1(7) . . . . ?
C2 C3 C4 C5 -172.8(5) . . . . ?
C3 C4 C5 C6 -2.2(8) . . . . ?
C4 C5 C6 C7 -0.4(7) . . . . ?
C3 N2 C7 C6 -1.4(7) . . . . ?
U1 N2 C7 C6 175.4(3) . . . . ?
C3 N2 C7 C8 175.4(4) . . . . ?
U1 N2 C7 C8 -7.8(5) . . . . ?
C5 C6 C7 N2 2.2(7) . . . . ?
C5 C6 C7 C8 -174.3(5) . . . . ?
C16 N3 C8 C7 -165.9(4) . . . . ?
U1 N3 C8 C7 7.5(6) . . . . ?
C16 N3 C8 C9 12.1(7) . . . . ?
U1 N3 C8 C9 -174.4(3) . . . . ?
N2 C7 C8 N3 0.1(6) . . . . ?
C6 C7 C8 N3 176.7(5) . . . . ?
N2 C7 C8 C9 -178.0(4) . . . . ?
C6 C7 C8 C9 -1.3(7) . . . . ?
C2 N1 C10 C15 -98.2(6) . . . . ?
U1 N1 C10 C15 83.1(5) . . . . ?
C2 N1 C10 C11 81.9(6) . . . . ?
U1 N1 C10 C11 -96.7(5) . . . . ?
C15 C10 C11 C12 -5.7(8) . . . . ?
N1 C10 C11 C12 174.1(4) . . . . ?
C15 C10 C11 C11A 173.8(5) . . . . ?
N1 C10 C11 C11A -6.3(8) . . . . ?
C10 C11 C12 C13 2.0(8) . . . . ?
C11A C11 C12 C13 -177.6(6) . . . . ?
C11 C12 C13 C14 2.2(8) . . . . ?
C11 C12 C13 C13A -177.9(5) . . . . ?
C12 C13 C14 C15 -2.7(8) . . . . ?
C13A C13 C14 C15 177.4(5) . . . . ?
C13 C14 C15 C10 -1.0(8) . . . . ?
C13 C14 C15 C15A 179.6(5) . . . . ?
C11 C10 C15 C14 5.2(8) . . . . ?
N1 C10 C15 C14 -174.6(4) . . . . ?
C11 C10 C15 C15A -175.3(5) . . . . ?
N1 C10 C15 C15A 4.8(8) . . . . ?
C8 N3 C16 C21 74.4(6) . . . . ?
U1 N3 C16 C21 -99.0(5) . . . . ?
C8 N3 C16 C17 -107.8(5) . . . . ?
U1 N3 C16 C17 78.7(5) . . . . ?
C21 C16 C17 C18 2.8(8) . . . . ?
N3 C16 C17 C18 -174.9(5) . . . . ?
C21 C16 C17 C17A -173.6(5) . . . . ?
N3 C16 C17 C17A 8.7(8) . . . . ?
C16 C17 C18 C19 -1.8(8) . . . . ?
C17A C17 C18 C19 174.7(5) . . . . ?
C17 C18 C19 C20 -0.2(8) . . . . ?
C17 C18 C19 C19A -179.5(5) . . . . ?
C18 C19 C20 C21 1.3(8) . . . . ?
C19A C19 C20 C21 -179.5(5) . . . . ?
C19 C20 C21 C16 -0.3(8) . . . . ?
C19 C20 C21 C21A -178.8(5) . . . . ?
C17 C16 C21 C20 -1.9(8) . . . . ?
N3 C16 C21 C20 175.8(4) . . . . ?
C17 C16 C21 C21A 176.6(5) . . . . ?
N3 C16 C21 C21A -5.7(7) . . . . ?
C27 C23 C24 C25 -0.4(5) . . . . ?
U1 C23 C24 C25 70.7(3) . . . . ?
C27 C23 C24 U1 -71.2(3) . . . . ?
C23 C24 C25 C26 -0.9(6) . . . . ?
U1 C24 C25 C26 71.9(4) . . . . ?
C23 C24 C25 U1 -72.8(3) . . . . ?
C24 C25 C26 C27 1.8(6) . . . . ?
U1 C25 C26 C27 71.2(3) . . . . ?
C24 C25 C26 U1 -69.4(3) . . . . ?
C24 C23 C27 C26 1.5(5) . . . . ?
U1 C23 C27 C26 -64.8(3) . . . . ?
C24 C23 C27 C28 -164.6(4) . . . . ?
U1 C23 C27 C28 129.1(4) . . . . ?
C24 C23 C27 U1 66.4(3) . . . . ?
C25 C26 C27 C23 -2.1(5) . . . . ?
U1 C26 C27 C23 64.8(3) . . . . ?
C25 C26 C27 C28 164.3(4) . . . . ?
U1 C26 C27 C28 -128.8(4) . . . . ?
C25 C26 C27 U1 -66.9(3) . . . . ?
C23 C27 C28 C29 -28.6(6) . . . . ?
C26 C27 C28 C29 167.8(4) . . . . ?
U1 C27 C28 C29 70.2(5) . . . . ?
C23 C27 C28 C30 -149.7(5) . . . . ?
C26 C27 C28 C30 46.8(6) . . . . ?
U1 C27 C28 C30 -50.8(6) . . . . ?
C23 C27 C28 C31 89.8(5) . . . . ?
C26 C27 C28 C31 -73.8(6) . . . . ?
U1 C27 C28 C31 -171.3(3) . . . . ?
C27 C28 C31 C36 179.0(5) . . . . ?
C29 C28 C31 C36 -60.3(7) . . . . ?
C30 C28 C31 C36 57.8(6) . . . . ?
C27 C28 C31 C32 -2.1(7) . . . . ?
C29 C28 C31 C32 118.7(6) . . . . ?
C30 C28 C31 C32 -123.2(6) . . . . ?
C36 C31 C32 C33 -0.8(9) . . . . ?
C28 C31 C32 C33 -179.7(6) . . . . ?
C31 C32 C33 C34 -0.2(10) . . . . ?
C32 C33 C34 C35 -0.3(11) . . . . ?
C33 C34 C35 C36 1.9(10) . . . . ?
C32 C31 C36 C35 2.4(9) . . . . ?
C28 C31 C36 C35 -178.7(5) . . . . ?
C34 C35 C36 C31 -3.0(10) . . . . ?
C39 O1 C38 C37 -172.5(6) . . . . ?
C38 O1 C39 C40 -177.6(6) . . . . ?

_refine_diff_density_max         1.757
_refine_diff_density_min         -1.594
_refine_diff_density_rms         0.162

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 1000463'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_JK5150

_vrf_PLAT043_I                   
;
PROBLEM:  Calculated and Reported Mol. Weight Differ by .. 54.07 Check
RFESPONSE: Co-crystallized solvent lies in special position, mass different
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H51 Cl1 N3 Se1 U1,0.5(C3 H6 O1)'
_chemical_formula_sum            'C47 H51 Cl N3 O0.12 Se U'
_chemical_formula_weight         1012.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -4.3638 13.4090 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   42.342(2)
_cell_length_b                   8.3362(4)
_cell_length_c                   24.4297(12)
_cell_angle_alpha                90
_cell_angle_beta                 101.179(4)
_cell_angle_gamma                90
_cell_volume                     8459.5(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    42978
_cell_measurement_theta_min      3.688
_cell_measurement_theta_max      67.877
_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_F_000             3984
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    12.630
_shelx_estimated_absorpt_T_min   0.571
_shelx_estimated_absorpt_T_max   0.703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.037
_exptl_absorpt_correction_T_max  0.685
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'microfocus source'
_diffrn_measurement_device_type  'Rigaku Rapid II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42978
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_av_R_equivalents  0.064
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.688
_diffrn_reflns_theta_max         67.877
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_special_details          'crystal mosaicity 0.47'
_diffrn_measurement_details      
;
Data were collected on a Rigaku Rapid which has a quarter 
chi circle and a 200 degree curved image plate at a fixed 
distance of 127.4mm.  Strategy was optimized using the 
CrystalClear software.  The completeness is the best 
that can be obtained with this geometry. The missing data are not 
cusp data but mostly high angle data.
Also the use of HKL2000/SCALEPACK lowers the number 
of observed data as inconsistent equivalents are removed 
from the data set and not included in the collected total.
;
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             7389
_reflns_number_gt                5742
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged in SCALEPACK in HKL2000

 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
;

_computing_data_collection       'Crystal Clear(Rigaku 2001)'
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_solution    'DIRDIF/PATTY (Burskens, et. al,. 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'local programs'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0074P)²+261.2250P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     heavy
_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         7389
_refine_ls_number_parameters     508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1038
_refine_ls_wR_factor_gt          0.0942
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.13652(2) 0.05764(4) 0.03043(2) 0.02812(9) Uani 1 1 d . . . . .
Se1 Se 0.17591(2) 0.25207(12) -0.02663(4) 0.0362(2) Uani 1 1 d . . . . .
Cl1 Cl 0.10127(5) -0.1826(3) 0.05324(10) 0.0377(5) Uani 1 1 d . . . . .
O1 O 0.5000 0.5251(18) 0.2500 0.100(5) Uani 1 2 d S T P . .
N1 N 0.18386(15) -0.1203(9) 0.0599(3) 0.0265(16) Uani 1 1 d . . . . .
N2 N 0.14499(15) -0.1208(8) -0.0407(3) 0.0248(16) Uani 1 1 d . . . . .
N3 N 0.09575(16) 0.0809(9) -0.0576(3) 0.0301(17) Uani 1 1 d . . . . .
C1 C 0.2150(2) -0.3564(11) 0.0413(4) 0.038(2) Uani 1 1 d . . . . .
H1A H 0.2354 -0.3098 0.0385 0.057 Uiso 1 1 calc R U . . .
H1B H 0.2108 -0.4468 0.0166 0.057 Uiso 1 1 calc R U . . .
H1C H 0.2156 -0.3909 0.0790 0.057 Uiso 1 1 calc R U . . .
C2 C 0.1890(2) -0.2342(11) 0.0255(4) 0.034(2) Uani 1 1 d . . . . .
C3 C 0.1691(2) -0.2348(10) -0.0304(4) 0.032(2) Uani 1 1 d . . . . .
C4 C 0.1747(2) -0.3387(11) -0.0717(4) 0.034(2) Uani 1 1 d . . . . .
H4 H 0.1910 -0.4153 -0.0636 0.041 Uiso 1 1 calc R U . . .
C5 C 0.1563(2) -0.3285(11) -0.1249(4) 0.035(2) Uani 1 1 d . . . . .
H5 H 0.1602 -0.3961 -0.1531 0.042 Uiso 1 1 calc R U . . .
C6 C 0.1318(2) -0.2158(11) -0.1354(4) 0.035(2) Uani 1 1 d . . . . .
H6 H 0.1188 -0.2096 -0.1708 0.042 Uiso 1 1 calc R U . . .
C7 C 0.1263(2) -0.1121(11) -0.0938(4) 0.032(2) Uani 1 1 d . . . . .
C8 C 0.1002(2) -0.0002(11) -0.1019(4) 0.032(2) Uani 1 1 d . . . . .
C9 C 0.0790(2) 0.0199(12) -0.1588(4) 0.041(3) Uani 1 1 d . . . . .
H9A H 0.0675 -0.0780 -0.1694 0.062 Uiso 1 1 calc R U . . .
H9B H 0.0921 0.0452 -0.1856 0.062 Uiso 1 1 calc R U . . .
H9C H 0.0639 0.1052 -0.1576 0.062 Uiso 1 1 calc R U . . .
C10 C 0.2061(2) -0.1154(11) 0.1143(4) 0.031(2) Uani 1 1 d . . . . .
C11 C 0.2355(2) -0.0306(11) 0.1183(4) 0.033(2) Uani 1 1 d . . . . .
C12 C 0.2570(2) -0.0372(12) 0.1692(4) 0.040(2) Uani 1 1 d . . . . .
H12 H 0.2762 0.0198 0.1728 0.049 Uiso 1 1 calc R U . . .
C13 C 0.2514(2) -0.1237(11) 0.2145(4) 0.037(2) Uani 1 1 d . . . . .
C14 C 0.2222(2) -0.2018(11) 0.2089(4) 0.038(2) Uani 1 1 d . . . . .
H14 H 0.2177 -0.2575 0.2395 0.046 Uiso 1 1 calc R U . . .
C15 C 0.1990(2) -0.2012(10) 0.1595(4) 0.031(2) Uani 1 1 d . . . . .
C16 C 0.0658(2) 0.1701(11) -0.0610(4) 0.031(2) Uani 1 1 d . . . . .
C17 C 0.0373(2) 0.0837(11) -0.0590(4) 0.034(2) Uani 1 1 d . . . . .
C18 C 0.0092(2) 0.1678(12) -0.0601(4) 0.039(2) Uani 1 1 d . . . . .
H18 H -0.0095 0.1115 -0.0578 0.047 Uiso 1 1 calc R U . . .
C19 C 0.0078(2) 0.3354(13) -0.0646(5) 0.046(3) Uani 1 1 d . . . . .
C20 C 0.0360(2) 0.4147(12) -0.0660(4) 0.044(3) Uani 1 1 d . . . . .
H20 H 0.0354 0.5261 -0.0682 0.053 Uiso 1 1 calc R U . . .
C21 C 0.0653(2) 0.3393(11) -0.0645(4) 0.033(2) Uani 1 1 d . . . . .
C22 C 0.1627(2) 0.1995(13) -0.1453(4) 0.043(3) Uani 1 1 d . . . . .
H22 H 0.1469 0.2772 -0.1458 0.052 Uiso 1 1 calc R U . . .
C23 C 0.1674(3) 0.1298(13) -0.1943(4) 0.048(3) Uani 1 1 d . . . . .
H23 H 0.1549 0.1625 -0.2281 0.058 Uiso 1 1 calc R U . . .
C24 C 0.1902(3) 0.0129(13) -0.1941(4) 0.046(3) Uani 1 1 d . . . . .
H24 H 0.1922 -0.0374 -0.2272 0.055 Uiso 1 1 calc R U . . .
C25 C 0.2101(2) -0.0299(13) -0.1453(4) 0.047(3) Uani 1 1 d . . . . .
H25 H 0.2263 -0.1047 -0.1456 0.057 Uiso 1 1 calc R U . . .
C26 C 0.2060(2) 0.0380(12) -0.0952(4) 0.040(2) Uani 1 1 d . . . . .
H26 H 0.2192 0.0074 -0.0619 0.047 Uiso 1 1 calc R U . . .
C27 C 0.1819(2) 0.1525(11) -0.0952(4) 0.035(2) Uani 1 1 d . . . . .
C28 C 0.1669(2) 0.2631(13) 0.1104(4) 0.042(2) Uani 1 1 d . . . . .
H28 H 0.1892 0.2638 0.1144 0.050 Uiso 1 1 calc R U . . .
C29 C 0.1450(2) 0.3582(12) 0.0733(4) 0.041(2) Uani 1 1 d . . . . .
H29 H 0.1505 0.4307 0.0477 0.049 Uiso 1 1 calc R U . . .
C30 C 0.1140(2) 0.3262(11) 0.0812(4) 0.035(2) Uani 1 1 d . . . . .
H30 H 0.0952 0.3750 0.0623 0.042 Uiso 1 1 calc R U . . .
C31 C 0.1157(2) 0.2061(10) 0.1231(3) 0.028(2) Uani 1 1 d . . . . .
C32 C 0.1488(2) 0.1669(11) 0.1402(4) 0.035(2) Uani 1 1 d . . . . .
H32 H 0.1571 0.0902 0.1668 0.042 Uiso 1 1 calc R U . . .
C33 C 0.0878(2) 0.1593(11) 0.1515(4) 0.034(2) Uani 1 1 d . . . . .
C34 C 0.0955(2) 0.0017(11) 0.1846(4) 0.042(2) Uani 1 1 d . . . . .
H34A H 0.0991 -0.0825 0.1597 0.062 Uiso 1 1 calc R U . . .
H34B H 0.0776 -0.0264 0.2017 0.062 Uiso 1 1 calc R U . . .
H34C H 0.1144 0.0159 0.2129 0.062 Uiso 1 1 calc R U . . .
C35 C 0.0566(2) 0.1391(13) 0.1076(4) 0.044(3) Uani 1 1 d . . . . .
H35A H 0.0518 0.2376 0.0874 0.065 Uiso 1 1 calc R U . . .
H35B H 0.0392 0.1123 0.1260 0.065 Uiso 1 1 calc R U . . .
H35C H 0.0594 0.0548 0.0822 0.065 Uiso 1 1 calc R U . . .
C36 C 0.0832(2) 0.2911(12) 0.1935(4) 0.038(2) Uani 1 1 d . . . . .
C37 C 0.0580(3) 0.2785(13) 0.2226(4) 0.046(3) Uani 1 1 d . . . . .
H37 H 0.0437 0.1928 0.2154 0.056 Uiso 1 1 calc R U . . .
C38 C 0.0539(3) 0.3939(14) 0.2627(5) 0.055(3) Uani 1 1 d . . . . .
H38 H 0.0369 0.3844 0.2815 0.066 Uiso 1 1 calc R U . . .
C39 C 0.0748(3) 0.5194(15) 0.2741(5) 0.056(3) Uani 1 1 d . . . . .
H39 H 0.0722 0.5944 0.3011 0.068 Uiso 1 1 calc R U . . .
C40 C 0.0999(3) 0.5351(14) 0.2457(5) 0.062(3) Uani 1 1 d . . . . .
H40 H 0.1139 0.6219 0.2527 0.074 Uiso 1 1 calc R U . . .
C41 C 0.1039(3) 0.4198(13) 0.2067(5) 0.052(3) Uani 1 1 d . . . . .
H41 H 0.1213 0.4293 0.1887 0.063 Uiso 1 1 calc R U . . .
C11A C 0.2441(2) 0.0605(13) 0.0706(4) 0.042(2) Uani 1 1 d . . . . .
H11A H 0.2282 0.1417 0.0587 0.063 Uiso 1 1 calc R U . . .
H11B H 0.2448 -0.0117 0.0403 0.063 Uiso 1 1 calc R U . . .
H11C H 0.2648 0.1099 0.0823 0.063 Uiso 1 1 calc R U . . .
C13A C 0.2757(2) -0.1354(13) 0.2683(4) 0.051(3) Uani 1 1 d . . . . .
H13A H 0.2969 -0.1169 0.2611 0.077 Uiso 1 1 calc R U . . .
H13B H 0.2747 -0.2404 0.2840 0.077 Uiso 1 1 calc R U . . .
H13C H 0.2709 -0.0563 0.2941 0.077 Uiso 1 1 calc R U . . .
C15A C 0.1682(2) -0.2914(11) 0.1559(4) 0.038(2) Uani 1 1 d . . . . .
H15A H 0.1505 -0.2177 0.1487 0.057 Uiso 1 1 calc R U . . .
H15B H 0.1683 -0.3462 0.1904 0.057 Uiso 1 1 calc R U . . .
H15C H 0.1661 -0.3681 0.1261 0.057 Uiso 1 1 calc R U . . .
C17A C 0.0364(2) -0.0988(11) -0.0604(4) 0.043(3) Uani 1 1 d . . . . .
H17A H 0.0174 -0.1358 -0.0482 0.064 Uiso 1 1 calc R U . . .
H17B H 0.0552 -0.1405 -0.0361 0.064 Uiso 1 1 calc R U . . .
H17C H 0.0360 -0.1351 -0.0978 0.064 Uiso 1 1 calc R U . . .
C19A C -0.0238(2) 0.4219(14) -0.0688(5) 0.060(3) Uani 1 1 d . . . . .
H19A H -0.0203 0.5231 -0.0499 0.090 Uiso 1 1 calc R U . . .
H19B H -0.0382 0.3579 -0.0519 0.090 Uiso 1 1 calc R U . . .
H19C H -0.0331 0.4397 -0.1074 0.090 Uiso 1 1 calc R U . . .
C21A C 0.0941(2) 0.4379(11) -0.0676(4) 0.038(2) Uani 1 1 d . . . . .
H21A H 0.0878 0.5288 -0.0914 0.057 Uiso 1 1 calc R U . . .
H21B H 0.1093 0.3744 -0.0827 0.057 Uiso 1 1 calc R U . . .
H21C H 0.1038 0.4742 -0.0309 0.057 Uiso 1 1 calc R U . . .
C998 C 0.5000 0.378(3) 0.2500 0.060(5) Uani 1 2 d S T P . .
C999 C 0.5083(3) 0.2869(18) 0.2033(5) 0.083(4) Uani 1 1 d . . . . .
H99A H 0.5116 0.3596 0.1745 0.125 Uiso 1 1 calc R U . . .
H99B H 0.4910 0.2148 0.1887 0.125 Uiso 1 1 calc R U . . .
H99C H 0.5276 0.2266 0.2162 0.125 Uiso 1 1 calc R U . . .


_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 2.367(7) . ?
U1 N1 2.485(6) . ?
U1 N3 2.491(7) . ?
U1 Cl1 2.621(2) . ?
U1 C29 2.713(10) . ?
U1 C28 2.726(10) . ?
U1 C32 2.784(9) . ?
U1 C30 2.814(9) . ?
U1 C31 2.865(8) . ?
U1 Se1 2.8729(11) . ?
Se1 C27 1.931(9) . ?
O1 C998 1.22(2) . ?
N1 C2 1.314(11) . ?
N1 C10 1.475(10) . ?
N2 C3 1.381(10) . ?
N2 C7 1.384(11) . ?
N3 C8 1.319(11) . ?
N3 C16 1.459(11) . ?
C1 C2 1.495(12) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.459(12) . ?
C3 C4 1.386(12) . ?
C4 C5 1.384(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.389(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.431(12) . ?
C8 C9 1.510(12) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C15 1.395(12) . ?
C10 C11 1.416(12) . ?
C11 C12 1.394(12) . ?
C11 C11A 1.493(13) . ?
C12 C13 1.380(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(13) . ?
C13 C13A 1.506(12) . ?
C14 C15 1.402(12) . ?
C14 H14 0.9300 . ?
C15 C15A 1.493(12) . ?
C16 C21 1.413(13) . ?
C16 C17 1.414(12) . ?
C17 C18 1.378(12) . ?
C17 C17A 1.522(13) . ?
C18 C19 1.402(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.369(13) . ?
C19 C19A 1.506(13) . ?
C20 C21 1.386(12) . ?
C20 H20 0.9300 . ?
C21 C21A 1.485(12) . ?
C22 C23 1.379(14) . ?
C22 C27 1.387(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.366(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.388(13) . ?
C25 H25 0.9300 . ?
C26 C27 1.397(13) . ?
C26 H26 0.9300 . ?
C28 C32 1.408(13) . ?
C28 C29 1.408(14) . ?
C28 H28 0.9300 . ?
C29 C30 1.393(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.423(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.422(12) . ?
C31 C33 1.529(12) . ?
C32 H32 0.9300 . ?
C33 C36 1.541(13) . ?
C33 C35 1.542(12) . ?
C33 C34 1.543(13) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C41 1.386(14) . ?
C36 C37 1.394(13) . ?
C37 C38 1.407(14) . ?
C37 H37 0.9300 . ?
C38 C39 1.363(16) . ?
C38 H38 0.9300 . ?
C39 C40 1.384(16) . ?
C39 H39 0.9300 . ?
C40 C41 1.387(14) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C13A H13A 0.9600 . ?
C13A H13B 0.9600 . ?
C13A H13C 0.9600 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C998 C999 1.469(16) 2_655 ?
C998 C999 1.469(16) . ?
C999 H99A 0.9600 . ?
C999 H99B 0.9600 . ?
C999 H99C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 U1 N1 67.0(2) . . ?
N2 U1 N3 66.0(2) . . ?
N1 U1 N3 132.9(2) . . ?
N2 U1 Cl1 81.35(17) . . ?
N1 U1 Cl1 86.75(17) . . ?
N3 U1 Cl1 85.14(17) . . ?
N2 U1 C29 146.7(3) . . ?
N1 U1 C29 113.6(3) . . ?
N3 U1 C29 106.2(3) . . ?
Cl1 U1 C29 131.5(2) . . ?
N2 U1 C28 143.4(3) . . ?
N1 U1 C28 85.7(3) . . ?
N3 U1 C28 136.2(3) . . ?
Cl1 U1 C28 122.5(2) . . ?
C29 U1 C28 30.0(3) . . ?
N2 U1 C32 152.4(3) . . ?
N1 U1 C32 85.8(2) . . ?
N3 U1 C32 140.8(2) . . ?
Cl1 U1 C32 93.0(2) . . ?
C29 U1 C32 48.7(3) . . ?
C28 U1 C32 29.6(3) . . ?
N2 U1 C30 159.4(3) . . ?
N1 U1 C30 132.1(3) . . ?
N3 U1 C30 94.7(3) . . ?
Cl1 U1 C30 104.95(18) . . ?
C29 U1 C30 29.1(3) . . ?
C28 U1 C30 48.6(3) . . ?
C32 U1 C30 48.0(3) . . ?
N2 U1 C31 164.8(2) . . ?
N1 U1 C31 112.6(2) . . ?
N3 U1 C31 112.4(2) . . ?
Cl1 U1 C31 83.48(18) . . ?
C29 U1 C31 48.3(3) . . ?
C28 U1 C31 48.5(3) . . ?
C32 U1 C31 29.1(2) . . ?
C30 U1 C31 29.0(2) . . ?
N2 U1 Se1 79.24(16) . . ?
N1 U1 Se1 88.01(16) . . ?
N3 U1 Se1 84.69(17) . . ?
Cl1 U1 Se1 160.43(6) . . ?
C29 U1 Se1 67.7(2) . . ?
C28 U1 Se1 75.8(2) . . ?
C32 U1 Se1 105.39(19) . . ?
C30 U1 Se1 92.50(18) . . ?
C31 U1 Se1 115.88(17) . . ?
C27 Se1 U1 111.4(3) . . ?
C2 N1 C10 116.1(7) . . ?
C2 N1 U1 118.1(5) . . ?
C10 N1 U1 125.7(5) . . ?
C3 N2 C7 118.4(7) . . ?
C3 N2 U1 120.7(5) . . ?
C7 N2 U1 120.9(5) . . ?
C8 N3 C16 118.3(7) . . ?
C8 N3 U1 119.0(6) . . ?
C16 N3 U1 122.5(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 117.5(8) . . ?
N1 C2 C1 122.2(8) . . ?
C3 C2 C1 120.2(8) . . ?
N2 C3 C4 121.5(8) . . ?
N2 C3 C2 116.2(8) . . ?
C4 C3 C2 122.2(8) . . ?
C5 C4 C3 120.0(9) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 118.8(9) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C7 120.7(8) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
N2 C7 C6 120.5(8) . . ?
N2 C7 C8 116.8(8) . . ?
C6 C7 C8 122.5(8) . . ?
N3 C8 C7 116.6(8) . . ?
N3 C8 C9 123.0(8) . . ?
C7 C8 C9 120.4(8) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 121.5(8) . . ?
C15 C10 N1 120.1(8) . . ?
C11 C10 N1 118.3(8) . . ?
C12 C11 C10 117.1(9) . . ?
C12 C11 C11A 119.9(8) . . ?
C10 C11 C11A 122.9(8) . . ?
C13 C12 C11 123.4(9) . . ?
C13 C12 H12 118.3 . . ?
C11 C12 H12 118.3 . . ?
C12 C13 C14 117.2(9) . . ?
C12 C13 C13A 122.6(9) . . ?
C14 C13 C13A 120.2(9) . . ?
C13 C14 C15 123.2(9) . . ?
C13 C14 H14 118.4 . . ?
C15 C14 H14 118.4 . . ?
C10 C15 C14 117.5(9) . . ?
C10 C15 C15A 122.1(8) . . ?
C14 C15 C15A 120.4(9) . . ?
C21 C16 C17 120.5(8) . . ?
C21 C16 N3 121.1(8) . . ?
C17 C16 N3 118.4(8) . . ?
C18 C17 C16 118.7(9) . . ?
C18 C17 C17A 119.3(9) . . ?
C16 C17 C17A 121.8(8) . . ?
C17 C18 C19 122.1(9) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
C20 C19 C18 117.4(9) . . ?
C20 C19 C19A 122.3(10) . . ?
C18 C19 C19A 120.3(9) . . ?
C19 C20 C21 124.0(9) . . ?
C19 C20 H20 118.0 . . ?
C21 C20 H20 118.0 . . ?
C20 C21 C16 117.3(9) . . ?
C20 C21 C21A 119.2(9) . . ?
C16 C21 C21A 123.5(8) . . ?
C23 C22 C27 119.3(10) . . ?
C23 C22 H22 120.4 . . ?
C27 C22 H22 120.4 . . ?
C24 C23 C22 121.0(10) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C25 C24 C23 120.2(10) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.1(10) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C27 119.6(9) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C22 C27 C26 119.7(9) . . ?
C22 C27 Se1 119.4(8) . . ?
C26 C27 Se1 120.8(7) . . ?
C32 C28 C29 107.3(8) . . ?
C32 C28 U1 77.5(6) . . ?
C29 C28 U1 74.5(5) . . ?
C32 C28 H28 126.4 . . ?
C29 C28 H28 126.4 . . ?
U1 C28 H28 114.1 . . ?
C30 C29 C28 108.9(9) . . ?
C30 C29 U1 79.5(6) . . ?
C28 C29 U1 75.5(6) . . ?
C30 C29 H29 125.5 . . ?
C28 C29 H29 125.5 . . ?
U1 C29 H29 111.8 . . ?
C29 C30 C31 108.5(9) . . ?
C29 C30 U1 71.4(6) . . ?
C31 C30 U1 77.5(5) . . ?
C29 C30 H30 125.7 . . ?
C31 C30 H30 125.7 . . ?
U1 C30 H30 117.3 . . ?
C32 C31 C30 106.4(8) . . ?
C32 C31 C33 127.6(8) . . ?
C30 C31 C33 124.8(8) . . ?
C32 C31 U1 72.3(5) . . ?
C30 C31 U1 73.5(5) . . ?
C33 C31 U1 129.1(6) . . ?
C28 C32 C31 108.8(8) . . ?
C28 C32 U1 72.9(6) . . ?
C31 C32 U1 78.6(5) . . ?
C28 C32 H32 125.6 . . ?
C31 C32 H32 125.6 . . ?
U1 C32 H32 114.9 . . ?
C31 C33 C36 109.3(8) . . ?
C31 C33 C35 110.1(7) . . ?
C36 C33 C35 109.7(8) . . ?
C31 C33 C34 110.7(8) . . ?
C36 C33 C34 107.4(7) . . ?
C35 C33 C34 109.6(8) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 C36 C37 116.9(9) . . ?
C41 C36 C33 123.3(9) . . ?
C37 C36 C33 119.7(9) . . ?
C36 C37 C38 120.9(11) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C39 C38 C37 120.3(11) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 120.0(11) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C41 119.1(11) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C36 C41 C40 122.7(10) . . ?
C36 C41 H41 118.6 . . ?
C40 C41 H41 118.6 . . ?
C11 C11A H11A 109.5 . . ?
C11 C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C11 C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C13 C13A H13A 109.5 . . ?
C13 C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C13 C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C15 C15A H15A 109.5 . . ?
C15 C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C15 C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C17 C17A H17A 109.5 . . ?
C17 C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C17 C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C19 C19A H19A 109.5 . . ?
C19 C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C19 C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C21 C21A H21A 109.5 . . ?
C21 C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C21 C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
O1 C998 C999 121.2(9) . 2_655 ?
O1 C998 C999 121.2(9) . . ?
C999 C998 C999 117.6(19) 2_655 . ?
C998 C999 H99A 109.5 . . ?
C998 C999 H99B 109.5 . . ?
H99A C999 H99B 109.5 . . ?
C998 C999 H99C 109.5 . . ?
H99A C999 H99C 109.5 . . ?
H99B C999 H99C 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
C10 N1 C2 C3 -175.2(8) . . . . ?
U1 N1 C2 C3 7.9(11) . . . . ?
C10 N1 C2 C1 2.5(13) . . . . ?
U1 N1 C2 C1 -174.4(7) . . . . ?
C7 N2 C3 C4 0.1(13) . . . . ?
U1 N2 C3 C4 -179.0(7) . . . . ?
C7 N2 C3 C2 177.4(8) . . . . ?
U1 N2 C3 C2 -1.7(11) . . . . ?
N1 C2 C3 N2 -4.3(13) . . . . ?
C1 C2 C3 N2 178.0(8) . . . . ?
N1 C2 C3 C4 173.0(9) . . . . ?
C1 C2 C3 C4 -4.7(14) . . . . ?
N2 C3 C4 C5 0.7(14) . . . . ?
C2 C3 C4 C5 -176.4(9) . . . . ?
C3 C4 C5 C6 -1.6(14) . . . . ?
C4 C5 C6 C7 1.6(14) . . . . ?
C3 N2 C7 C6 0.0(12) . . . . ?
U1 N2 C7 C6 179.1(6) . . . . ?
C3 N2 C7 C8 175.8(8) . . . . ?
U1 N2 C7 C8 -5.1(10) . . . . ?
C5 C6 C7 N2 -0.8(14) . . . . ?
C5 C6 C7 C8 -176.4(9) . . . . ?
C16 N3 C8 C7 -167.3(8) . . . . ?
U1 N3 C8 C7 7.7(11) . . . . ?
C16 N3 C8 C9 12.1(13) . . . . ?
U1 N3 C8 C9 -172.9(7) . . . . ?
N2 C7 C8 N3 -2.0(12) . . . . ?
C6 C7 C8 N3 173.8(8) . . . . ?
N2 C7 C8 C9 178.6(8) . . . . ?
C6 C7 C8 C9 -5.6(14) . . . . ?
C2 N1 C10 C15 -90.1(10) . . . . ?
U1 N1 C10 C15 86.5(9) . . . . ?
C2 N1 C10 C11 85.9(10) . . . . ?
U1 N1 C10 C11 -97.5(8) . . . . ?
C15 C10 C11 C12 0.3(13) . . . . ?
N1 C10 C11 C12 -175.7(8) . . . . ?
C15 C10 C11 C11A 179.0(9) . . . . ?
N1 C10 C11 C11A 3.1(13) . . . . ?
C10 C11 C12 C13 1.4(14) . . . . ?
C11A C11 C12 C13 -177.4(9) . . . . ?
C11 C12 C13 C14 -2.7(14) . . . . ?
C11 C12 C13 C13A 177.1(9) . . . . ?
C12 C13 C14 C15 2.3(14) . . . . ?
C13A C13 C14 C15 -177.5(9) . . . . ?
C11 C10 C15 C14 -0.6(13) . . . . ?
N1 C10 C15 C14 175.3(8) . . . . ?
C11 C10 C15 C15A -179.9(8) . . . . ?
N1 C10 C15 C15A -4.0(13) . . . . ?
C13 C14 C15 C10 -0.8(14) . . . . ?
C13 C14 C15 C15A 178.6(9) . . . . ?
C8 N3 C16 C21 -107.0(10) . . . . ?
U1 N3 C16 C21 78.1(10) . . . . ?
C8 N3 C16 C17 75.0(11) . . . . ?
U1 N3 C16 C17 -99.8(8) . . . . ?
C21 C16 C17 C18 -0.4(13) . . . . ?
N3 C16 C17 C18 177.6(8) . . . . ?
C21 C16 C17 C17A 174.5(9) . . . . ?
N3 C16 C17 C17A -7.5(13) . . . . ?
C16 C17 C18 C19 1.6(14) . . . . ?
C17A C17 C18 C19 -173.4(9) . . . . ?
C17 C18 C19 C20 -2.1(16) . . . . ?
C17 C18 C19 C19A 176.6(10) . . . . ?
C18 C19 C20 C21 1.4(17) . . . . ?
C19A C19 C20 C21 -177.3(10) . . . . ?
C19 C20 C21 C16 -0.2(16) . . . . ?
C19 C20 C21 C21A 178.6(10) . . . . ?
C17 C16 C21 C20 -0.3(14) . . . . ?
N3 C16 C21 C20 -178.3(8) . . . . ?
C17 C16 C21 C21A -179.1(8) . . . . ?
N3 C16 C21 C21A 3.0(14) . . . . ?
C27 C22 C23 C24 1.3(16) . . . . ?
C22 C23 C24 C25 -3.8(16) . . . . ?
C23 C24 C25 C26 3.8(16) . . . . ?
C24 C25 C26 C27 -1.3(15) . . . . ?
C23 C22 C27 C26 1.2(15) . . . . ?
C23 C22 C27 Se1 179.1(8) . . . . ?
C25 C26 C27 C22 -1.3(14) . . . . ?
C25 C26 C27 Se1 -179.1(7) . . . . ?
C32 C28 C29 C30 2.1(11) . . . . ?
U1 C28 C29 C30 73.3(7) . . . . ?
C32 C28 C29 U1 -71.2(7) . . . . ?
C28 C29 C30 C31 -1.3(11) . . . . ?
U1 C29 C30 C31 69.3(6) . . . . ?
C28 C29 C30 U1 -70.6(7) . . . . ?
C29 C30 C31 C32 0.1(10) . . . . ?
U1 C30 C31 C32 65.3(6) . . . . ?
C29 C30 C31 C33 168.2(8) . . . . ?
U1 C30 C31 C33 -126.6(8) . . . . ?
C29 C30 C31 U1 -65.2(7) . . . . ?
C29 C28 C32 C31 -2.0(11) . . . . ?
U1 C28 C32 C31 -71.2(7) . . . . ?
C29 C28 C32 U1 69.1(7) . . . . ?
C30 C31 C32 C28 1.2(10) . . . . ?
C33 C31 C32 C28 -166.5(9) . . . . ?
U1 C31 C32 C28 67.4(7) . . . . ?
C30 C31 C32 U1 -66.1(6) . . . . ?
C33 C31 C32 U1 126.2(9) . . . . ?
C32 C31 C33 C36 91.1(11) . . . . ?
C30 C31 C33 C36 -74.5(10) . . . . ?
U1 C31 C33 C36 -171.4(6) . . . . ?
C32 C31 C33 C35 -148.4(9) . . . . ?
C30 C31 C33 C35 46.0(12) . . . . ?
U1 C31 C33 C35 -50.9(10) . . . . ?
C32 C31 C33 C34 -27.1(12) . . . . ?
C30 C31 C33 C34 167.3(8) . . . . ?
U1 C31 C33 C34 70.5(9) . . . . ?
C31 C33 C36 C41 -7.0(13) . . . . ?
C35 C33 C36 C41 -127.8(10) . . . . ?
C34 C33 C36 C41 113.1(11) . . . . ?
C31 C33 C36 C37 176.8(9) . . . . ?
C35 C33 C36 C37 56.0(12) . . . . ?
C34 C33 C36 C37 -63.0(11) . . . . ?
C41 C36 C37 C38 1.1(15) . . . . ?
C33 C36 C37 C38 177.5(9) . . . . ?
C36 C37 C38 C39 -0.7(16) . . . . ?
C37 C38 C39 C40 0.9(17) . . . . ?
C38 C39 C40 C41 -1.6(18) . . . . ?
C37 C36 C41 C40 -1.8(17) . . . . ?
C33 C36 C41 C40 -178.1(10) . . . . ?
C39 C40 C41 C36 2.1(18) . . . . ?

_refine_diff_density_max         0.980
_refine_diff_density_min         -1.375
_refine_diff_density_rms         0.174

_shelxl_version_number           2014-3

_database_code_depnum_ccdc_archive 'CCDC 1000464'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_JK449

# 5. CRYSTAL DATA

_chemical_compound_source        ?
_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.17
_chemical_name_systematic        
; ?
;
_chemical_formula_sum            'C61 H72 N3 O2 Se2 U1'
_chemical_formula_moiety         'C53 H56 N3 Se2 U1,2(C4 H8 O1)'
_chemical_formula_structural     ?
_chemical_formula_weight         1275.22
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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                   11.7186(2)
_cell_length_b                   26.9121(4)
_cell_length_c                   17.5708(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.6420(10)
_cell_angle_gamma                90.00
_cell_volume                     5446.03(15)
_cell_measurement_reflns_used    49413
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27
_cell_formula_units_z            4
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'

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'
Se Se -0.0929 2.2259 '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'

_diffrn_radiation_type           MO-K\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    4.362
_cell_measurement_temperature    150.00(2)
_exptl_crystal_F_000             2540

# 6. DATA COLLECTION

_diffrn_ambient_temperature      150.00(2)
_diffrn_measurement_device_type  Nonius_KappaCCD
_diffrn_radiation_monochromator  'graphite 002'
_diffrn_measurement_method       ω
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.4133
_exptl_absorpt_correction_T_max  0.4661
_diffrn_reflns_number            49413
_diffrn_measured_fraction_theta_max 0.9910
_diffrn_reflns_theta_full        27.9
_diffrn_measured_fraction_theta_full 0.9910
_reflns_number_total             12859
_reflns_number_gt                8039
_reflns_threshold_expression     >2.0σ(I)
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         27.86
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_max       22
_diffrn_special_details          'mosaicity from Denzo/Scalepack is 0.73'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        ?

# 7. REFINEMENT DATA


_refine_special_details          
;
Outlier data were removed using a local program based on the method of Prince 
 and Nicholson.


Refinement on F² for ALL reflections except for   0 with very negative F²
or flagged by the user for potential systematic errors.  Weighted R-factors
wR and all goodnesses of fit S are based on F², conventional R-factors R
are based on F, with F set to zero for negative F². The observed criterion
of F² > 2sigma(F²) is used only for calculating R_factor_obs 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_R_factor_all          0.085
_refine_ls_R_factor_gt           0.037
_refine_ls_wR_factor_ref         0.073
_refine_ls_wR_factor_gt          0.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12859
_refine_ls_number_parameters     632
_refine_ls_number_restraints     10
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_weighting_scheme      'calc '
_refine_ls_weighting_details     
' w=1/[σ²(Fo²)+(0.0265P)²+0.0000P] where P=(Fo²+2Fc²)/'

_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.07
_refine_diff_density_min         -1.16
_refine_ls_extinction_method     none

# 8. COMPUTING DATA


_computing_data_collection       'Collect (Nonius, 1998)'
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1996)'
_computing_structure_solution    
;
 PATTY (DIRDIF, Beurskins, 2008)
;
_computing_structure_refinement  'SHELX97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
    ORTEP (Johnson, 1976)
    PLATON (Spek, 2003)
;
_computing_publication_material  'SHELX97(Sheldrick, 2008) and local programs'

# 9. ATOMIC COORDINATES AND THERMAL PARAMETERS



loop_
_atom_site_label
_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 0.020236(13) 0.181980(6) 0.088282(8) 0.02834(5) Uani 1 1 d . . .
Se1 0.04756(4) 0.118300(15) -0.03810(2) 0.03361(11) Uani 1 1 d . . .
Se2 -0.06045(4) 0.250781(17) 0.19410(2) 0.03905(12) Uani 1 1 d . . .
O1 0.2115(3) 0.10952(13) 0.4706(2) 0.0733(11) Uani 1 1 d D . .
O2 0.4109(10) 0.1113(4) 0.8884(5) 0.199(4) Uani 1 1 d D . .
N1 0.0153(3) 0.25311(12) -0.00634(18) 0.0323(8) Uani 1 1 d . . .
N2 -0.1661(3) 0.19581(11) 0.01423(18) 0.0288(8) Uani 1 1 d . . .
N3 -0.1331(3) 0.12361(11) 0.12093(18) 0.0292(8) Uani 1 1 d . . .
C1 -0.0953(4) 0.29478(17) -0.1222(3) 0.0497(13) Uani 1 1 d . . .
C2 -0.0836(4) 0.25926(15) -0.0559(2) 0.0346(10) Uani 1 1 d . . .
C3 -0.1821(4) 0.23009(15) -0.0460(2) 0.0329(10) Uani 1 1 d . . .
C4 -0.2914(4) 0.23741(16) -0.0910(2) 0.0381(11) Uani 1 1 d . . .
C5 -0.3858(4) 0.21151(17) -0.0759(3) 0.0454(12) Uani 1 1 d . . .
C6 -0.3717(4) 0.17799(15) -0.0157(2) 0.0384(11) Uani 1 1 d . . .
C7 -0.2624(4) 0.16996(15) 0.0282(2) 0.0330(10) Uani 1 1 d . . .
C8 -0.2416(3) 0.13233(15) 0.0881(2) 0.0317(10) Uani 1 1 d . . .
C9 -0.3420(3) 0.10538(16) 0.1101(3) 0.0428(12) Uani 1 1 d . . .
C27 -0.0797(4) 0.12948(14) -0.1245(2) 0.0303(10) Uani 1 1 d . . .
C28 -0.1890(4) 0.11113(16) -0.1248(2) 0.0415(11) Uani 1 1 d . . .
C29 -0.2767(4) 0.11999(18) -0.1877(3) 0.0519(13) Uani 1 1 d . . .
C30 -0.2554(4) 0.14705(17) -0.2500(3) 0.0476(13) Uani 1 1 d . . .
C31 -0.1468(4) 0.16477(17) -0.2499(3) 0.0474(13) Uani 1 1 d . . .
C32 -0.0581(4) 0.15645(16) -0.1867(2) 0.0407(11) Uani 1 1 d . . .
C33 -0.2257(4) 0.25763(15) 0.1627(2) 0.0372(11) Uani 1 1 d . . .
C34 -0.3019(4) 0.23401(16) 0.2035(3) 0.0460(12) Uani 1 1 d . . .
C35 -0.4207(4) 0.23903(18) 0.1818(3) 0.0537(13) Uani 1 1 d . . .
C36 -0.4659(4) 0.26617(18) 0.1178(3) 0.0488(13) Uani 1 1 d . . .
C37 -0.3927(4) 0.29060(17) 0.0768(3) 0.0476(12) Uani 1 1 d . . .
C38 -0.2733(4) 0.28618(16) 0.0994(3) 0.0426(12) Uani 1 1 d . . .
C39 0.1085(3) 0.28830(15) -0.0091(2) 0.0320(10) Uani 1 1 d . . .
C40 0.1045(4) 0.33512(15) 0.0261(2) 0.0327(10) Uani 1 1 d . . .
C41 0.1968(4) 0.36700(15) 0.0283(2) 0.0357(11) Uani 1 1 d . . .
C42 0.2913(4) 0.35540(16) -0.0043(2) 0.0368(11) Uani 1 1 d . . .
C43 0.2917(4) 0.31008(15) -0.0411(2) 0.0357(11) Uani 1 1 d . . .
C44 0.2007(4) 0.27641(14) -0.0448(2) 0.0325(10) Uani 1 1 d . . .
C45 -0.1092(3) 0.08036(15) 0.1696(2) 0.0324(10) Uani 1 1 d . . .
C46 -0.0818(4) 0.08427(16) 0.2504(2) 0.0379(11) Uani 1 1 d . . .
C47 -0.0499(4) 0.04159(16) 0.2937(2) 0.0427(12) Uani 1 1 d . . .
C48 -0.0458(4) -0.00484(16) 0.2607(3) 0.0402(11) Uani 1 1 d . . .
C49 -0.0778(4) -0.00774(16) 0.1807(2) 0.0376(11) Uani 1 1 d . . .
C50 -0.1099(3) 0.03305(15) 0.1350(2) 0.0329(10) Uani 1 1 d . . .
C51 0.1936(4) 0.20843(16) 0.2057(3) 0.0407(12) Uani 1 1 d . . .
C52 0.1915(3) 0.15677(16) 0.2151(2) 0.0357(11) Uani 1 1 d . . .
C53 0.2384(3) 0.13484(15) 0.1549(2) 0.0323(10) Uani 1 1 d . . .
C54 0.2639(3) 0.17391(16) 0.1077(3) 0.0390(11) Uani 1 1 d . . .
C55 0.2374(4) 0.21950(17) 0.1392(3) 0.0434(12) Uani 1 1 d . . .
C56 0.2751(4) 0.08054(16) 0.1517(2) 0.0382(11) Uani 1 1 d . . .
C57 0.1712(4) 0.04602(16) 0.1496(3) 0.0460(12) Uani 1 1 d . . .
C58 0.3285(4) 0.07056(17) 0.0798(3) 0.0477(13) Uani 1 1 d . . .
C59 0.3712(4) 0.07047(18) 0.2240(3) 0.0484(13) Uani 1 1 d . . .
C60 0.4563(4) 0.10553(19) 0.2488(3) 0.0507(13) Uani 1 1 d . . .
C61 0.5467(4) 0.0975(2) 0.3096(3) 0.0686(17) Uani 1 1 d . . .
C62 0.5505(6) 0.0531(3) 0.3500(4) 0.095(3) Uani 1 1 d . . .
C63 0.4652(6) 0.0164(2) 0.3282(3) 0.091(2) Uani 1 1 d . . .
C64 0.3738(5) 0.0249(2) 0.2649(3) 0.0703(17) Uani 1 1 d . . .
C65 0.2497(6) 0.07526(19) 0.4186(3) 0.0745(18) Uani 1 1 d D . .
C66 0.2563(6) 0.0251(2) 0.4569(4) 0.092(2) Uani 1 1 d D . .
C67 0.1912(6) 0.0327(2) 0.5224(4) 0.0833(19) Uani 1 1 d D . .
C68 0.2130(5) 0.0848(2) 0.5415(3) 0.0749(17) Uani 1 1 d D . .
C69 0.3294(9) 0.1185(3) 0.8143(8) 0.172(5) Uani 1 1 d D . .
C70 0.3634(8) 0.0763(4) 0.7685(4) 0.145(4) Uani 1 1 d D . .
C71 0.3967(7) 0.0380(3) 0.8300(7) 0.137(3) Uani 1 1 d D . .
C72 0.4392(11) 0.0650(5) 0.8936(6) 0.164(5) Uani 1 1 d D . .
C401 0.0015(4) 0.35133(16) 0.0596(3) 0.0418(11) Uani 1 1 d . . .
C421 0.3920(4) 0.39109(17) 0.0005(3) 0.0509(13) Uani 1 1 d . . .
C441 0.2058(4) 0.22889(16) -0.0896(3) 0.0510(13) Uani 1 1 d . . .
C461 -0.0893(5) 0.13259(16) 0.2926(2) 0.0562(14) Uani 1 1 d . . .
C462 -0.0071(5) -0.04999(17) 0.3093(3) 0.0632(15) Uani 1 1 d . . .
C463 -0.1435(4) 0.02638(15) 0.0486(2) 0.0389(11) Uani 1 1 d . . .
H4 -0.3009 0.2605 -0.1326 0.046 Uiso 1 1 calc R . .
H5 -0.4604 0.2167 -0.1068 0.054 Uiso 1 1 calc R . .
H6 -0.4368 0.1604 -0.0043 0.046 Uiso 1 1 calc R . .
H1A -0.0197 0.3098 -0.1238 0.075 Uiso 1 1 calc R . .
H1B -0.1510 0.3209 -0.1156 0.075 Uiso 1 1 calc R . .
H1C -0.1231 0.2770 -0.1707 0.075 Uiso 1 1 calc R . .
H28 -0.2044 0.0924 -0.0819 0.050 Uiso 1 1 calc R . .
H29 -0.3524 0.1072 -0.1879 0.062 Uiso 1 1 calc R . .
H30 -0.3162 0.1533 -0.2927 0.057 Uiso 1 1 calc R . .
H31 -0.1313 0.1829 -0.2933 0.057 Uiso 1 1 calc R . .
H32 0.0174 0.1694 -0.1866 0.049 Uiso 1 1 calc R . .
H34 -0.2714 0.2141 0.2471 0.055 Uiso 1 1 calc R . .
H35 -0.4709 0.2236 0.2114 0.064 Uiso 1 1 calc R . .
H36 -0.5477 0.2683 0.1013 0.059 Uiso 1 1 calc R . .
H37 -0.4241 0.3104 0.0332 0.057 Uiso 1 1 calc R . .
H38 -0.2236 0.3030 0.0710 0.051 Uiso 1 1 calc R . .
H41 0.1952 0.3982 0.0533 0.043 Uiso 1 1 calc R . .
H43 0.3560 0.3016 -0.0645 0.043 Uiso 1 1 calc R . .
H47 -0.0301 0.0445 0.3484 0.051 Uiso 1 1 calc R . .
H49 -0.0773 -0.0393 0.1566 0.045 Uiso 1 1 calc R . .
H51 0.1690 0.2321 0.2394 0.049 Uiso 1 1 calc R . .
H52 0.1635 0.1395 0.2551 0.043 Uiso 1 1 calc R . .
H54 0.2944 0.1701 0.0616 0.047 Uiso 1 1 calc R . .
H55 0.2474 0.2516 0.1190 0.052 Uiso 1 1 calc R . .
H60 0.4522 0.1366 0.2227 0.061 Uiso 1 1 calc R . .
H61 0.6054 0.1219 0.3237 0.082 Uiso 1 1 calc R . .
H62 0.6115 0.0473 0.3928 0.114 Uiso 1 1 calc R . .
H63 0.4690 -0.0140 0.3561 0.109 Uiso 1 1 calc R . .
H64 0.3153 0.0005 0.2500 0.084 Uiso 1 1 calc R . .
H9A -0.3148 0.0850 0.1561 0.064 Uiso 1 1 calc R . .
H9B -0.3779 0.0840 0.0672 0.064 Uiso 1 1 calc R . .
H9C -0.3993 0.1295 0.1214 0.064 Uiso 1 1 calc R . .
H40A 0.0145 0.3851 0.0802 0.063 Uiso 1 1 calc R . .
H40B -0.0089 0.3286 0.1014 0.063 Uiso 1 1 calc R . .
H40C -0.0682 0.3508 0.0191 0.063 Uiso 1 1 calc R . .
H42A 0.3643 0.4225 -0.0244 0.076 Uiso 1 1 calc R . .
H42B 0.4509 0.3767 -0.0259 0.076 Uiso 1 1 calc R . .
H42C 0.4260 0.3972 0.0550 0.076 Uiso 1 1 calc R . .
H44A 0.1736 0.2016 -0.0633 0.076 Uiso 1 1 calc R . .
H44B 0.2867 0.2215 -0.0927 0.076 Uiso 1 1 calc R . .
H44C 0.1604 0.2327 -0.1420 0.076 Uiso 1 1 calc R . .
H46A -0.0804 0.1604 0.2582 0.084 Uiso 1 1 calc R . .
H46B -0.0274 0.1339 0.3384 0.084 Uiso 1 1 calc R . .
H46C -0.1649 0.1349 0.3086 0.084 Uiso 1 1 calc R . .
H46D 0.0725 -0.0586 0.3043 0.095 Uiso 1 1 calc R . .
H46E -0.0589 -0.0779 0.2915 0.095 Uiso 1 1 calc R . .
H46F -0.0096 -0.0428 0.3636 0.095 Uiso 1 1 calc R . .
H46G -0.1285 -0.0080 0.0350 0.058 Uiso 1 1 calc R . .
H46H -0.0975 0.0490 0.0225 0.058 Uiso 1 1 calc R . .
H46I -0.2262 0.0338 0.0321 0.058 Uiso 1 1 calc R . .
H57A 0.1401 0.0501 0.1973 0.069 Uiso 1 1 calc R . .
H57B 0.1959 0.0115 0.1453 0.069 Uiso 1 1 calc R . .
H57C 0.1110 0.0543 0.1049 0.069 Uiso 1 1 calc R . .
H58A 0.2704 0.0769 0.0331 0.072 Uiso 1 1 calc R . .
H58B 0.3538 0.0359 0.0800 0.072 Uiso 1 1 calc R . .
H58C 0.3953 0.0925 0.0803 0.072 Uiso 1 1 calc R . .
H65A 0.3269 0.0851 0.4084 0.089 Uiso 1 1 calc R . .
H65B 0.1942 0.0745 0.3687 0.089 Uiso 1 1 calc R . .
H66A 0.3379 0.0154 0.4767 0.110 Uiso 1 1 calc R . .
H66B 0.2188 -0.0007 0.4205 0.110 Uiso 1 1 calc R . .
H67A 0.1072 0.0262 0.5056 0.100 Uiso 1 1 calc R . .
H67B 0.2219 0.0110 0.5671 0.100 Uiso 1 1 calc R . .
H68A 0.1521 0.0983 0.5680 0.090 Uiso 1 1 calc R . .
H68B 0.2894 0.0889 0.5760 0.090 Uiso 1 1 calc R . .
H69A 0.3414 0.1509 0.7904 0.206 Uiso 1 1 calc R . .
H69B 0.2475 0.1157 0.8210 0.206 Uiso 1 1 calc R . .
H70A 0.4297 0.0852 0.7435 0.174 Uiso 1 1 calc R . .
H70B 0.2976 0.0650 0.7285 0.174 Uiso 1 1 calc R . .
H71A 0.3283 0.0183 0.8377 0.164 Uiso 1 1 calc R . .
H71B 0.4564 0.0152 0.8168 0.164 Uiso 1 1 calc R . .
H72A 0.4112 0.0505 0.9385 0.197 Uiso 1 1 calc R . .
H72B 0.5250 0.0625 0.9039 0.197 Uiso 1 1 calc R . .


# 10. MOLECULAR GEOMETRY


_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_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
U1 N2 2.356(3) . . ?
U1 N1 2.529(3) . . ?
U1 N3 2.531(3) . . ?
U1 C51 2.710(4) . . ?
U1 C55 2.730(4) . . ?
U1 C52 2.794(4) . . ?
U1 C54 2.821(4) . . ?
U1 Se1 2.8694(4) . . ?
U1 C53 2.900(4) . . ?
U1 Se2 2.9032(5) . . ?
Se1 C27 1.945(4) . . ?
Se2 C33 1.922(4) . . ?
N1 C2 1.325(5) . . ?
N1 C39 1.453(5) . . ?
N2 C7 1.386(5) . . ?
N2 C3 1.390(5) . . ?
N3 C8 1.316(5) . . ?
N3 C45 1.441(5) . . ?
C1 C2 1.493(5) . . ?
C1 H1A 0.9800 . . ?
C1 H1B 0.9800 . . ?
C1 H1C 0.9800 . . ?
C2 C3 1.434(6) . . ?
C3 C4 1.389(5) . . ?
C4 C5 1.375(6) . . ?
C4 H4 0.9500 . . ?
C5 C6 1.376(6) . . ?
C5 H5 0.9500 . . ?
C6 C7 1.384(5) . . ?
C6 H6 0.9500 . . ?
C7 C8 1.448(5) . . ?
C8 C9 1.492(5) . . ?
C9 H9A 0.9800 . . ?
C9 H9B 0.9800 . . ?
C9 H9C 0.9800 . . ?
C27 C28 1.372(6) . . ?
C27 C32 1.374(6) . . ?
C28 C29 1.385(6) . . ?
C28 H28 0.9500 . . ?
C29 C30 1.375(6) . . ?
C29 H29 0.9500 . . ?
C30 C31 1.360(6) . . ?
C30 H30 0.9500 . . ?
C31 C32 1.392(6) . . ?
C31 H31 0.9500 . . ?
C32 H32 0.9500 . . ?
C33 C38 1.382(6) . . ?
C33 C34 1.398(6) . . ?
C34 C35 1.380(6) . . ?
C34 H34 0.9500 . . ?
C35 C36 1.363(6) . . ?
C35 H35 0.9500 . . ?
C36 C37 1.384(6) . . ?
C36 H36 0.9500 . . ?
C37 C38 1.387(6) . . ?
C37 H37 0.9500 . . ?
C38 H38 0.9500 . . ?
C39 C44 1.384(6) . . ?
C39 C40 1.409(6) . . ?
C40 C41 1.376(5) . . ?
C40 C401 1.502(6) . . ?
C41 C42 1.374(6) . . ?
C41 H41 0.9500 . . ?
C42 C43 1.380(6) . . ?
C42 C421 1.511(6) . . ?
C43 C44 1.391(5) . . ?
C43 H43 0.9500 . . ?
C44 C441 1.509(5) . . ?
C45 C46 1.399(5) . . ?
C45 C50 1.410(5) . . ?
C46 C47 1.390(6) . . ?
C46 C461 1.508(6) . . ?
C47 C48 1.382(6) . . ?
C47 H47 0.9500 . . ?
C48 C49 1.389(6) . . ?
C48 C462 1.506(6) . . ?
C49 C50 1.371(5) . . ?
C49 H49 0.9500 . . ?
C50 C463 1.506(5) . . ?
C51 C55 1.393(6) . . ?
C51 C52 1.401(6) . . ?
C51 H51 0.9500 . . ?
C52 C53 1.410(6) . . ?
C52 H52 0.9500 . . ?
C53 C54 1.404(6) . . ?
C53 C56 1.527(5) . . ?
C54 C55 1.404(6) . . ?
C54 H54 0.9500 . . ?
C55 H55 0.9500 . . ?
C56 C57 1.527(6) . . ?
C56 C58 1.533(6) . . ?
C56 C59 1.558(6) . . ?
C57 H57A 0.9800 . . ?
C57 H57B 0.9800 . . ?
C57 H57C 0.9800 . . ?
C58 H58A 0.9800 . . ?
C58 H58B 0.9800 . . ?
C58 H58C 0.9800 . . ?
C59 C60 1.384(6) . . ?
C59 C64 1.420(7) . . ?
C60 C61 1.375(6) . . ?
C60 H60 0.9500 . . ?
C61 C62 1.387(8) . . ?
C61 H61 0.9500 . . ?
C62 C63 1.406(9) . . ?
C62 H62 0.9500 . . ?
C63 C64 1.413(7) . . ?
C63 H63 0.9500 . . ?
C64 H64 0.9500 . . ?
O1 C68 1.410(6) . . ?
O1 C65 1.427(6) . . ?
C65 C66 1.504(7) . . ?
C65 H65A 0.9900 . . ?
C65 H65B 0.9900 . . ?
C66 C67 1.509(7) . . ?
C66 H66A 0.9900 . . ?
C66 H66B 0.9900 . . ?
C67 C68 1.453(7) . . ?
C67 H67A 0.9900 . . ?
C67 H67B 0.9900 . . ?
C68 H68A 0.9900 . . ?
C68 H68B 0.9900 . . ?
O2 C72 1.287(10) . . ?
O2 C69 1.478(10) . . ?
C69 C70 1.488(9) . . ?
C69 H69A 0.9900 . . ?
C69 H69B 0.9900 . . ?
C70 C71 1.493(9) . . ?
C70 H70A 0.9900 . . ?
C70 H70B 0.9900 . . ?
C71 C72 1.350(10) . . ?
C71 H71A 0.9900 . . ?
C71 H71B 0.9900 . . ?
C72 H72A 0.9900 . . ?
C72 H72B 0.9900 . . ?
C401 H40A 0.9800 . . ?
C401 H40B 0.9800 . . ?
C401 H40C 0.9800 . . ?
C421 H42A 0.9800 . . ?
C421 H42B 0.9800 . . ?
C421 H42C 0.9800 . . ?
C441 H44A 0.9800 . . ?
C441 H44B 0.9800 . . ?
C441 H44C 0.9800 . . ?
C461 H46A 0.9800 . . ?
C461 H46B 0.9800 . . ?
C461 H46C 0.9800 . . ?
C462 H46D 0.9800 . . ?
C462 H46E 0.9800 . . ?
C462 H46F 0.9800 . . ?
C463 H46G 0.9800 . . ?
C463 H46H 0.9800 . . ?
C463 H46I 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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 U1 N1 67.11(11) . . . ?
N2 U1 N3 66.34(10) . . . ?
N1 U1 N3 133.44(10) . . . ?
N2 U1 C51 150.13(12) . . . ?
N1 U1 C51 102.98(12) . . . ?
N3 U1 C51 117.02(13) . . . ?
N2 U1 C55 146.63(12) . . . ?
N1 U1 C55 80.91(12) . . . ?
N3 U1 C55 144.41(12) . . . ?
C51 U1 C55 29.68(13) . . . ?
N2 U1 C52 159.25(12) . . . ?
N1 U1 C52 129.35(12) . . . ?
N3 U1 C52 95.98(12) . . . ?
C51 U1 C52 29.44(12) . . . ?
C55 U1 C52 48.67(13) . . . ?
N2 U1 C54 153.29(12) . . . ?
N1 U1 C54 92.16(12) . . . ?
N3 U1 C54 132.07(11) . . . ?
C51 U1 C54 47.80(13) . . . ?
C55 U1 C54 29.24(12) . . . ?
C52 U1 C54 47.36(13) . . . ?
N2 U1 Se1 83.76(8) . . . ?
N1 U1 Se1 86.31(8) . . . ?
N3 U1 Se1 89.44(7) . . . ?
C51 U1 Se1 124.83(10) . . . ?
C55 U1 Se1 104.11(11) . . . ?
C52 U1 Se1 107.82(9) . . . ?
C54 U1 Se1 78.03(9) . . . ?
N2 U1 C53 161.82(11) . . . ?
N1 U1 C53 120.51(11) . . . ?
N3 U1 C53 104.31(11) . . . ?
C51 U1 C53 47.68(12) . . . ?
C55 U1 C53 47.99(12) . . . ?
C52 U1 C53 28.59(11) . . . ?
C54 U1 C53 28.37(11) . . . ?
Se1 U1 C53 80.49(8) . . . ?
N2 U1 Se2 82.81(8) . . . ?
N1 U1 Se2 88.15(8) . . . ?
N3 U1 Se2 85.51(7) . . . ?
C51 U1 Se2 68.40(10) . . . ?
C55 U1 Se2 87.05(11) . . . ?
C52 U1 Se2 85.12(9) . . . ?
C54 U1 Se2 114.44(9) . . . ?
Se1 U1 Se2 166.564(13) . . . ?
C53 U1 Se2 112.82(8) . . . ?
C27 Se1 U1 109.43(12) . . . ?
C33 Se2 U1 107.90(12) . . . ?
C2 N1 C39 117.9(3) . . . ?
C2 N1 U1 116.0(3) . . . ?
C39 N1 U1 126.1(2) . . . ?
C7 N2 C3 117.9(3) . . . ?
C7 N2 U1 121.7(2) . . . ?
C3 N2 U1 120.4(3) . . . ?
C8 N3 C45 118.1(3) . . . ?
C8 N3 U1 117.3(2) . . . ?
C45 N3 U1 124.5(2) . . . ?
C2 C1 H1A 109.50 . . . ?
C2 C1 H1B 109.50 . . . ?
H1A C1 H1B 109.50 . . . ?
C2 C1 H1C 109.50 . . . ?
H1A C1 H1C 109.50 . . . ?
H1B C1 H1C 109.50 . . . ?
N1 C2 C3 118.5(4) . . . ?
N1 C2 C1 122.4(4) . . . ?
C3 C2 C1 119.0(4) . . . ?
C4 C3 N2 120.6(4) . . . ?
C4 C3 C2 122.1(4) . . . ?
N2 C3 C2 117.2(3) . . . ?
C5 C4 C3 120.5(4) . . . ?
C5 C4 H4 119.70 . . . ?
C3 C4 H4 119.70 . . . ?
C4 C5 C6 119.6(4) . . . ?
C4 C5 H5 120.20 . . . ?
C6 C5 H5 120.20 . . . ?
C5 C6 C7 119.9(4) . . . ?
C5 C6 H6 120.10 . . . ?
C7 C6 H6 120.10 . . . ?
C6 C7 N2 121.5(4) . . . ?
C6 C7 C8 121.9(4) . . . ?
N2 C7 C8 116.5(3) . . . ?
N3 C8 C7 117.5(4) . . . ?
N3 C8 C9 123.0(4) . . . ?
C7 C8 C9 119.5(4) . . . ?
C8 C9 H9A 109.50 . . . ?
C8 C9 H9B 109.50 . . . ?
H9A C9 H9B 109.50 . . . ?
C8 C9 H9C 109.50 . . . ?
H9A C9 H9C 109.50 . . . ?
H9B C9 H9C 109.50 . . . ?
C28 C27 C32 119.8(4) . . . ?
C28 C27 Se1 121.9(3) . . . ?
C32 C27 Se1 118.4(3) . . . ?
C27 C28 C29 119.7(4) . . . ?
C27 C28 H28 120.10 . . . ?
C29 C28 H28 120.10 . . . ?
C30 C29 C28 120.6(4) . . . ?
C30 C29 H29 119.70 . . . ?
C28 C29 H29 119.70 . . . ?
C31 C30 C29 119.5(4) . . . ?
C31 C30 H30 120.20 . . . ?
C29 C30 H30 120.20 . . . ?
C30 C31 C32 120.4(4) . . . ?
C30 C31 H31 119.80 . . . ?
C32 C31 H31 119.80 . . . ?
C27 C32 C31 119.9(4) . . . ?
C27 C32 H32 120.00 . . . ?
C31 C32 H32 120.00 . . . ?
C38 C33 C34 117.6(4) . . . ?
C38 C33 Se2 121.4(3) . . . ?
C34 C33 Se2 121.0(3) . . . ?
C35 C34 C33 121.4(5) . . . ?
C35 C34 H34 119.30 . . . ?
C33 C34 H34 119.30 . . . ?
C36 C35 C34 119.9(5) . . . ?
C36 C35 H35 120.00 . . . ?
C34 C35 H35 120.00 . . . ?
C35 C36 C37 120.0(5) . . . ?
C35 C36 H36 120.00 . . . ?
C37 C36 H36 120.00 . . . ?
C36 C37 C38 120.0(5) . . . ?
C36 C37 H37 120.00 . . . ?
C38 C37 H37 120.00 . . . ?
C33 C38 C37 121.0(4) . . . ?
C33 C38 H38 119.50 . . . ?
C37 C38 H38 119.50 . . . ?
C44 C39 C40 119.9(4) . . . ?
C44 C39 N1 121.3(4) . . . ?
C40 C39 N1 118.8(4) . . . ?
C41 C40 C39 118.7(4) . . . ?
C41 C40 C401 119.5(4) . . . ?
C39 C40 C401 121.8(4) . . . ?
C42 C41 C40 122.5(4) . . . ?
C42 C41 H41 118.70 . . . ?
C40 C41 H41 118.70 . . . ?
C41 C42 C43 117.9(4) . . . ?
C41 C42 C421 120.9(4) . . . ?
C43 C42 C421 121.2(4) . . . ?
C42 C43 C44 122.0(4) . . . ?
C42 C43 H43 119.00 . . . ?
C44 C43 H43 119.00 . . . ?
C39 C44 C43 118.9(4) . . . ?
C39 C44 C441 122.8(4) . . . ?
C43 C44 C441 118.2(4) . . . ?
C46 C45 C50 119.2(4) . . . ?
C46 C45 N3 121.6(4) . . . ?
C50 C45 N3 119.2(4) . . . ?
C47 C46 C45 118.7(4) . . . ?
C47 C46 C461 118.5(4) . . . ?
C45 C46 C461 122.7(4) . . . ?
C48 C47 C46 123.0(4) . . . ?
C48 C47 H47 118.50 . . . ?
C46 C47 H47 118.50 . . . ?
C47 C48 C49 116.8(4) . . . ?
C47 C48 C462 121.5(4) . . . ?
C49 C48 C462 121.7(4) . . . ?
C50 C49 C48 122.8(4) . . . ?
C50 C49 H49 118.60 . . . ?
C48 C49 H49 118.60 . . . ?
C49 C50 C45 119.4(4) . . . ?
C49 C50 C463 119.1(4) . . . ?
C45 C50 C463 121.5(4) . . . ?
C55 C51 C52 109.2(4) . . . ?
C55 C51 U1 76.0(2) . . . ?
C52 C51 U1 78.6(2) . . . ?
C55 C51 H51 125.40 . . . ?
C52 C51 H51 125.40 . . . ?
U1 C51 H51 112.30 . . . ?
C51 C52 C53 108.0(4) . . . ?
C51 C52 U1 72.0(2) . . . ?
C53 C52 U1 79.9(2) . . . ?
C51 C52 H52 126.00 . . . ?
C53 C52 H52 126.00 . . . ?
U1 C52 H52 114.40 . . . ?
C54 C53 C52 106.5(4) . . . ?
C54 C53 C56 127.1(4) . . . ?
C52 C53 C56 125.4(4) . . . ?
C54 C53 U1 72.7(2) . . . ?
C52 C53 U1 71.5(2) . . . ?
C56 C53 U1 129.6(2) . . . ?
C55 C54 C53 109.6(4) . . . ?
C55 C54 U1 71.8(2) . . . ?
C53 C54 U1 79.0(2) . . . ?
C55 C54 H54 125.20 . . . ?
C53 C54 H54 125.20 . . . ?
U1 C54 H54 115.90 . . . ?
C51 C55 C54 106.6(4) . . . ?
C51 C55 U1 74.3(2) . . . ?
C54 C55 U1 79.0(2) . . . ?
C51 C55 H55 126.70 . . . ?
C54 C55 H55 126.70 . . . ?
U1 C55 H55 112.70 . . . ?
C57 C56 C53 110.8(3) . . . ?
C57 C56 C58 108.6(4) . . . ?
C53 C56 C58 111.0(4) . . . ?
C57 C56 C59 111.5(4) . . . ?
C53 C56 C59 107.6(3) . . . ?
C58 C56 C59 107.3(3) . . . ?
C56 C57 H57A 109.50 . . . ?
C56 C57 H57B 109.50 . . . ?
H57A C57 H57B 109.50 . . . ?
C56 C57 H57C 109.50 . . . ?
H57A C57 H57C 109.50 . . . ?
H57B C57 H57C 109.50 . . . ?
C56 C58 H58A 109.50 . . . ?
C56 C58 H58B 109.50 . . . ?
H58A C58 H58B 109.50 . . . ?
C56 C58 H58C 109.50 . . . ?
H58A C58 H58C 109.50 . . . ?
H58B C58 H58C 109.50 . . . ?
C60 C59 C64 118.8(4) . . . ?
C60 C59 C56 120.6(4) . . . ?
C64 C59 C56 120.5(4) . . . ?
C61 C60 C59 123.0(5) . . . ?
C61 C60 H60 118.50 . . . ?
C59 C60 H60 118.50 . . . ?
C60 C61 C62 118.7(6) . . . ?
C60 C61 H61 120.70 . . . ?
C62 C61 H61 120.70 . . . ?
C61 C62 C63 120.8(5) . . . ?
C61 C62 H62 119.60 . . . ?
C63 C62 H62 119.60 . . . ?
C62 C63 C64 119.9(6) . . . ?
C62 C63 H63 120.10 . . . ?
C64 C63 H63 120.10 . . . ?
C63 C64 C59 118.7(6) . . . ?
C63 C64 H64 120.60 . . . ?
C59 C64 H64 120.60 . . . ?
C68 O1 C65 107.9(4) . . . ?
O1 C65 C66 106.8(5) . . . ?
O1 C65 H65A 110.40 . . . ?
C66 C65 H65A 110.40 . . . ?
O1 C65 H65B 110.40 . . . ?
C66 C65 H65B 110.40 . . . ?
H65A C65 H65B 108.60 . . . ?
C65 C66 C67 103.2(5) . . . ?
C65 C66 H66A 111.10 . . . ?
C67 C66 H66A 111.10 . . . ?
C65 C66 H66B 111.10 . . . ?
C67 C66 H66B 111.10 . . . ?
H66A C66 H66B 109.10 . . . ?
C68 C67 C66 102.4(5) . . . ?
C68 C67 H67A 111.30 . . . ?
C66 C67 H67A 111.30 . . . ?
C68 C67 H67B 111.30 . . . ?
C66 C67 H67B 111.30 . . . ?
H67A C67 H67B 109.20 . . . ?
O1 C68 C67 106.2(5) . . . ?
O1 C68 H68A 110.50 . . . ?
C67 C68 H68A 110.50 . . . ?
O1 C68 H68B 110.50 . . . ?
C67 C68 H68B 110.50 . . . ?
H68A C68 H68B 108.70 . . . ?
C72 O2 C69 107.8(8) . . . ?
O2 C69 C70 100.5(7) . . . ?
O2 C69 H69A 111.70 . . . ?
C70 C69 H69A 111.70 . . . ?
O2 C69 H69B 111.70 . . . ?
C70 C69 H69B 111.70 . . . ?
H69A C69 H69B 109.40 . . . ?
C69 C70 C71 101.2(7) . . . ?
C69 C70 H70A 111.50 . . . ?
C71 C70 H70A 111.50 . . . ?
C69 C70 H70B 111.50 . . . ?
C71 C70 H70B 111.50 . . . ?
H70A C70 H70B 109.30 . . . ?
C72 C71 C70 103.5(8) . . . ?
C72 C71 H71A 111.10 . . . ?
C70 C71 H71A 111.10 . . . ?
C72 C71 H71B 111.10 . . . ?
C70 C71 H71B 111.10 . . . ?
H71A C71 H71B 109.00 . . . ?
O2 C72 C71 114.3(10) . . . ?
O2 C72 H72A 108.70 . . . ?
C71 C72 H72A 108.70 . . . ?
O2 C72 H72B 108.70 . . . ?
C71 C72 H72B 108.70 . . . ?
H72A C72 H72B 107.60 . . . ?
C40 C401 H40A 109.50 . . . ?
C40 C401 H40B 109.50 . . . ?
H40A C401 H40B 109.50 . . . ?
C40 C401 H40C 109.50 . . . ?
H40A C401 H40C 109.50 . . . ?
H40B C401 H40C 109.50 . . . ?
C42 C421 H42A 109.50 . . . ?
C42 C421 H42B 109.50 . . . ?
H42A C421 H42B 109.50 . . . ?
C42 C421 H42C 109.50 . . . ?
H42A C421 H42C 109.50 . . . ?
H42B C421 H42C 109.50 . . . ?
C44 C441 H44A 109.50 . . . ?
C44 C441 H44B 109.50 . . . ?
H44A C441 H44B 109.50 . . . ?
C44 C441 H44C 109.50 . . . ?
H44A C441 H44C 109.50 . . . ?
H44B C441 H44C 109.50 . . . ?
C46 C461 H46A 109.50 . . . ?
C46 C461 H46B 109.50 . . . ?
H46A C461 H46B 109.50 . . . ?
C46 C461 H46C 109.50 . . . ?
H46A C461 H46C 109.50 . . . ?
H46B C461 H46C 109.50 . . . ?
C48 C462 H46D 109.50 . . . ?
C48 C462 H46E 109.50 . . . ?
H46D C462 H46E 109.50 . . . ?
C48 C462 H46F 109.50 . . . ?
H46D C462 H46F 109.50 . . . ?
H46E C462 H46F 109.50 . . . ?
C50 C463 H46G 109.50 . . . ?
C50 C463 H46H 109.50 . . . ?
H46G C463 H46H 109.50 . . . ?
C50 C463 H46I 109.50 . . . ?
H46G C463 H46I 109.50 . . . ?
H46H C463 H46I 109.50 . . . ?

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
N2 U1 Se1 C27 11.62(15) . . . . ?
N1 U1 Se1 C27 -55.73(15) . . . . ?
N3 U1 Se1 C27 77.88(15) . . . . ?
C51 U1 Se1 C27 -158.99(18) . . . . ?
C55 U1 Se1 C27 -135.40(16) . . . . ?
C52 U1 Se1 C27 173.98(16) . . . . ?
C54 U1 Se1 C27 -148.73(16) . . . . ?
C53 U1 Se1 C27 -177.51(15) . . . . ?
Se2 U1 Se1 C27 10.08(15) . . . . ?
N2 U1 Se2 C33 13.72(16) . . . . ?
N1 U1 Se2 C33 80.88(16) . . . . ?
N3 U1 Se2 C33 -52.96(16) . . . . ?
C51 U1 Se2 C33 -174.38(18) . . . . ?
C55 U1 Se2 C33 161.87(17) . . . . ?
C52 U1 Se2 C33 -149.37(17) . . . . ?
C54 U1 Se2 C33 172.41(17) . . . . ?
Se1 U1 Se2 C33 15.26(16) . . . . ?
C53 U1 Se2 C33 -156.61(17) . . . . ?
N2 U1 N1 C2 -7.5(3) . . . . ?
N3 U1 N1 C2 -8.4(4) . . . . ?
C51 U1 N1 C2 -157.8(3) . . . . ?
C55 U1 N1 C2 -177.7(3) . . . . ?
C52 U1 N1 C2 -172.6(3) . . . . ?
C54 U1 N1 C2 155.2(3) . . . . ?
Se1 U1 N1 C2 77.3(3) . . . . ?
C53 U1 N1 C2 154.0(3) . . . . ?
Se2 U1 N1 C2 -90.4(3) . . . . ?
N2 U1 N1 C39 170.2(3) . . . . ?
N3 U1 N1 C39 169.2(3) . . . . ?
C51 U1 N1 C39 19.9(3) . . . . ?
C55 U1 N1 C39 -0.1(3) . . . . ?
C52 U1 N1 C39 5.0(4) . . . . ?
C54 U1 N1 C39 -27.2(3) . . . . ?
Se1 U1 N1 C39 -105.1(3) . . . . ?
C53 U1 N1 C39 -28.4(4) . . . . ?
Se2 U1 N1 C39 87.2(3) . . . . ?
N1 U1 N2 C7 -174.2(3) . . . . ?
N3 U1 N2 C7 5.1(3) . . . . ?
C51 U1 N2 C7 -98.4(4) . . . . ?
C55 U1 N2 C7 -156.6(3) . . . . ?
C52 U1 N2 C7 -28.3(5) . . . . ?
C54 U1 N2 C7 144.2(3) . . . . ?
Se1 U1 N2 C7 97.2(3) . . . . ?
C53 U1 N2 C7 67.1(5) . . . . ?
Se2 U1 N2 C7 -83.2(3) . . . . ?
N1 U1 N2 C3 6.6(3) . . . . ?
N3 U1 N2 C3 -174.2(3) . . . . ?
C51 U1 N2 C3 82.3(4) . . . . ?
C55 U1 N2 C3 24.2(4) . . . . ?
C52 U1 N2 C3 152.5(3) . . . . ?
C54 U1 N2 C3 -35.0(4) . . . . ?
Se1 U1 N2 C3 -82.0(3) . . . . ?
C53 U1 N2 C3 -112.1(4) . . . . ?
Se2 U1 N2 C3 97.6(3) . . . . ?
N2 U1 N3 C8 -7.1(3) . . . . ?
N1 U1 N3 C8 -6.2(3) . . . . ?
C51 U1 N3 C8 139.9(3) . . . . ?
C55 U1 N3 C8 155.5(3) . . . . ?
C52 U1 N3 C8 161.6(3) . . . . ?
C54 U1 N3 C8 -163.8(3) . . . . ?
Se1 U1 N3 C8 -90.6(3) . . . . ?
C53 U1 N3 C8 -170.6(3) . . . . ?
Se2 U1 N3 C8 77.0(3) . . . . ?
N2 U1 N3 C45 169.6(3) . . . . ?
N1 U1 N3 C45 170.5(3) . . . . ?
C51 U1 N3 C45 -43.3(3) . . . . ?
C55 U1 N3 C45 -27.7(4) . . . . ?
C52 U1 N3 C45 -21.7(3) . . . . ?
C54 U1 N3 C45 12.9(4) . . . . ?
Se1 U1 N3 C45 86.2(3) . . . . ?
C53 U1 N3 C45 6.1(3) . . . . ?
Se2 U1 N3 C45 -106.3(3) . . . . ?
C39 N1 C2 C3 -170.1(4) . . . . ?
U1 N1 C2 C3 7.8(5) . . . . ?
C39 N1 C2 C1 10.9(6) . . . . ?
U1 N1 C2 C1 -171.3(3) . . . . ?
C7 N2 C3 C4 -0.9(6) . . . . ?
U1 N2 C3 C4 178.3(3) . . . . ?
C7 N2 C3 C2 175.3(4) . . . . ?
U1 N2 C3 C2 -5.5(5) . . . . ?
N1 C2 C3 C4 174.1(4) . . . . ?
C1 C2 C3 C4 -6.8(6) . . . . ?
N1 C2 C3 N2 -2.0(6) . . . . ?
C1 C2 C3 N2 177.0(4) . . . . ?
N2 C3 C4 C5 1.2(7) . . . . ?
C2 C3 C4 C5 -174.8(4) . . . . ?
C3 C4 C5 C6 -0.2(7) . . . . ?
C4 C5 C6 C7 -1.1(7) . . . . ?
C5 C6 C7 N2 1.4(6) . . . . ?
C5 C6 C7 C8 -175.1(4) . . . . ?
C3 N2 C7 C6 -0.4(6) . . . . ?
U1 N2 C7 C6 -179.6(3) . . . . ?
C3 N2 C7 C8 176.3(3) . . . . ?
U1 N2 C7 C8 -3.0(5) . . . . ?
C45 N3 C8 C7 -168.5(3) . . . . ?
U1 N3 C8 C7 8.5(5) . . . . ?
C45 N3 C8 C9 11.6(6) . . . . ?
U1 N3 C8 C9 -171.5(3) . . . . ?
C6 C7 C8 N3 172.6(4) . . . . ?
N2 C7 C8 N3 -4.0(6) . . . . ?
C6 C7 C8 C9 -7.4(6) . . . . ?
N2 C7 C8 C9 175.9(4) . . . . ?
U1 Se1 C27 C28 -75.9(4) . . . . ?
U1 Se1 C27 C32 104.3(3) . . . . ?
C32 C27 C28 C29 -0.1(7) . . . . ?
Se1 C27 C28 C29 -179.9(3) . . . . ?
C27 C28 C29 C30 -0.1(7) . . . . ?
C28 C29 C30 C31 0.7(7) . . . . ?
C29 C30 C31 C32 -1.2(7) . . . . ?
C28 C27 C32 C31 -0.4(6) . . . . ?
Se1 C27 C32 C31 179.4(3) . . . . ?
C30 C31 C32 C27 1.1(7) . . . . ?
U1 Se2 C33 C38 -76.5(4) . . . . ?
U1 Se2 C33 C34 103.8(3) . . . . ?
C38 C33 C34 C35 -0.2(7) . . . . ?
Se2 C33 C34 C35 179.5(3) . . . . ?
C33 C34 C35 C36 2.2(7) . . . . ?
C34 C35 C36 C37 -3.1(7) . . . . ?
C35 C36 C37 C38 2.0(7) . . . . ?
C34 C33 C38 C37 -0.8(7) . . . . ?
Se2 C33 C38 C37 179.5(3) . . . . ?
C36 C37 C38 C33 0.0(7) . . . . ?
C2 N1 C39 C44 -101.4(5) . . . . ?
U1 N1 C39 C44 81.0(4) . . . . ?
C2 N1 C39 C40 79.2(5) . . . . ?
U1 N1 C39 C40 -98.3(4) . . . . ?
C44 C39 C40 C41 -4.0(6) . . . . ?
N1 C39 C40 C41 175.4(3) . . . . ?
C44 C39 C40 C401 174.8(4) . . . . ?
N1 C39 C40 C401 -5.9(5) . . . . ?
C39 C40 C41 C42 1.7(6) . . . . ?
C401 C40 C41 C42 -177.1(4) . . . . ?
C40 C41 C42 C43 0.6(6) . . . . ?
C40 C41 C42 C421 -178.9(4) . . . . ?
C41 C42 C43 C44 -0.7(6) . . . . ?
C421 C42 C43 C44 178.8(4) . . . . ?
C40 C39 C44 C43 3.9(6) . . . . ?
N1 C39 C44 C43 -175.5(3) . . . . ?
C40 C39 C44 C441 -174.6(4) . . . . ?
N1 C39 C44 C441 6.1(6) . . . . ?
C42 C43 C44 C39 -1.5(6) . . . . ?
C42 C43 C44 C441 177.0(4) . . . . ?
C8 N3 C45 C46 -105.9(5) . . . . ?
U1 N3 C45 C46 77.4(5) . . . . ?
C8 N3 C45 C50 76.0(5) . . . . ?
U1 N3 C45 C50 -100.7(4) . . . . ?
C50 C45 C46 C47 3.5(6) . . . . ?
N3 C45 C46 C47 -174.6(4) . . . . ?
C50 C45 C46 C461 -174.4(4) . . . . ?
N3 C45 C46 C461 7.5(7) . . . . ?
C45 C46 C47 C48 -1.1(7) . . . . ?
C461 C46 C47 C48 176.9(4) . . . . ?
C46 C47 C48 C49 -1.4(7) . . . . ?
C46 C47 C48 C462 177.9(5) . . . . ?
C47 C48 C49 C50 1.3(7) . . . . ?
C462 C48 C49 C50 -178.0(4) . . . . ?
C48 C49 C50 C45 1.1(7) . . . . ?
C48 C49 C50 C463 -179.9(4) . . . . ?
C46 C45 C50 C49 -3.6(6) . . . . ?
N3 C45 C50 C49 174.6(4) . . . . ?
C46 C45 C50 C463 177.5(4) . . . . ?
N3 C45 C50 C463 -4.4(6) . . . . ?
N2 U1 C51 C55 -109.4(3) . . . . ?
N1 U1 C51 C55 -43.0(3) . . . . ?
N3 U1 C51 C55 161.6(3) . . . . ?
C52 U1 C51 C55 113.3(4) . . . . ?
C54 U1 C51 C55 38.0(3) . . . . ?
Se1 U1 C51 C55 51.6(3) . . . . ?
C53 U1 C51 C55 76.7(3) . . . . ?
Se2 U1 C51 C55 -125.7(3) . . . . ?
N2 U1 C51 C52 137.3(3) . . . . ?
N1 U1 C51 C52 -156.3(3) . . . . ?
N3 U1 C51 C52 48.3(3) . . . . ?
C55 U1 C51 C52 -113.3(4) . . . . ?
C54 U1 C51 C52 -75.3(3) . . . . ?
Se1 U1 C51 C52 -61.7(3) . . . . ?
C53 U1 C51 C52 -36.6(2) . . . . ?
Se2 U1 C51 C52 121.0(3) . . . . ?
C55 C51 C52 C53 1.9(4) . . . . ?
U1 C51 C52 C53 72.6(3) . . . . ?
C55 C51 C52 U1 -70.6(3) . . . . ?
N2 U1 C52 C51 -107.6(4) . . . . ?
N1 U1 C52 C51 30.5(3) . . . . ?
N3 U1 C52 C51 -138.1(3) . . . . ?
C55 U1 C52 C51 37.3(3) . . . . ?
C54 U1 C52 C51 76.9(3) . . . . ?
Se1 U1 C52 C51 130.6(3) . . . . ?
C53 U1 C52 C51 112.9(4) . . . . ?
Se2 U1 C52 C51 -53.1(3) . . . . ?
N2 U1 C52 C53 139.5(3) . . . . ?
N1 U1 C52 C53 -82.4(3) . . . . ?
N3 U1 C52 C53 109.1(3) . . . . ?
C51 U1 C52 C53 -112.9(4) . . . . ?
C55 U1 C52 C53 -75.6(3) . . . . ?
C54 U1 C52 C53 -35.9(2) . . . . ?
Se1 U1 C52 C53 17.8(3) . . . . ?
Se2 U1 C52 C53 -165.9(2) . . . . ?
C51 C52 C53 C54 -2.4(4) . . . . ?
U1 C52 C53 C54 64.7(3) . . . . ?
C51 C52 C53 C56 167.0(3) . . . . ?
U1 C52 C53 C56 -125.9(4) . . . . ?
C51 C52 C53 U1 -67.1(3) . . . . ?
N2 U1 C53 C54 112.7(4) . . . . ?
N1 U1 C53 C54 2.4(3) . . . . ?
N3 U1 C53 C54 169.4(2) . . . . ?
C51 U1 C53 C54 -77.0(3) . . . . ?
C55 U1 C53 C54 -36.5(2) . . . . ?
C52 U1 C53 C54 -114.7(4) . . . . ?
Se1 U1 C53 C54 82.4(2) . . . . ?
Se2 U1 C53 C54 -99.5(2) . . . . ?
N2 U1 C53 C52 -132.5(4) . . . . ?
N1 U1 C53 C52 117.2(3) . . . . ?
N3 U1 C53 C52 -75.9(3) . . . . ?
C51 U1 C53 C52 37.8(3) . . . . ?
C55 U1 C53 C52 78.2(3) . . . . ?
C54 U1 C53 C52 114.7(4) . . . . ?
Se1 U1 C53 C52 -162.9(3) . . . . ?
Se2 U1 C53 C52 15.2(3) . . . . ?
N2 U1 C53 C56 -11.4(6) . . . . ?
N1 U1 C53 C56 -121.7(4) . . . . ?
N3 U1 C53 C56 45.2(4) . . . . ?
C51 U1 C53 C56 158.9(5) . . . . ?
C55 U1 C53 C56 -160.7(4) . . . . ?
C52 U1 C53 C56 121.1(5) . . . . ?
C54 U1 C53 C56 -124.2(5) . . . . ?
Se1 U1 C53 C56 -41.8(4) . . . . ?
Se2 U1 C53 C56 136.3(3) . . . . ?
C52 C53 C54 C55 2.0(4) . . . . ?
C56 C53 C54 C55 -167.1(4) . . . . ?
U1 C53 C54 C55 66.0(3) . . . . ?
C52 C53 C54 U1 -63.9(3) . . . . ?
C56 C53 C54 U1 126.9(4) . . . . ?
N2 U1 C54 C55 104.7(3) . . . . ?
N1 U1 C54 C55 67.0(3) . . . . ?
N3 U1 C54 C55 -129.1(3) . . . . ?
C51 U1 C54 C55 -38.6(3) . . . . ?
C52 U1 C54 C55 -78.9(3) . . . . ?
Se1 U1 C54 C55 152.8(3) . . . . ?
C53 U1 C54 C55 -115.1(4) . . . . ?
Se2 U1 C54 C55 -22.0(3) . . . . ?
N2 U1 C54 C53 -140.2(3) . . . . ?
N1 U1 C54 C53 -177.9(2) . . . . ?
N3 U1 C54 C53 -14.0(3) . . . . ?
C51 U1 C54 C53 76.5(3) . . . . ?
C55 U1 C54 C53 115.1(4) . . . . ?
C52 U1 C54 C53 36.2(2) . . . . ?
Se1 U1 C54 C53 -92.1(2) . . . . ?
Se2 U1 C54 C53 93.2(2) . . . . ?
C52 C51 C55 C54 -0.7(5) . . . . ?
U1 C51 C55 C54 -73.1(3) . . . . ?
C52 C51 C55 U1 72.4(3) . . . . ?
C53 C54 C55 C51 -0.9(4) . . . . ?
U1 C54 C55 C51 69.8(3) . . . . ?
C53 C54 C55 U1 -70.7(3) . . . . ?
N2 U1 C55 C51 121.3(3) . . . . ?
N1 U1 C55 C51 137.7(3) . . . . ?
N3 U1 C55 C51 -28.9(4) . . . . ?
C52 U1 C55 C51 -36.9(2) . . . . ?
C54 U1 C55 C51 -110.9(4) . . . . ?
Se1 U1 C55 C51 -138.4(2) . . . . ?
C53 U1 C55 C51 -75.5(3) . . . . ?
Se2 U1 C55 C51 49.1(3) . . . . ?
N2 U1 C55 C54 -127.8(3) . . . . ?
N1 U1 C55 C54 -111.3(3) . . . . ?
N3 U1 C55 C54 82.0(3) . . . . ?
C51 U1 C55 C54 110.9(4) . . . . ?
C52 U1 C55 C54 74.0(3) . . . . ?
Se1 U1 C55 C54 -27.5(3) . . . . ?
C53 U1 C55 C54 35.4(2) . . . . ?
Se2 U1 C55 C54 160.1(3) . . . . ?
C54 C53 C56 C57 -130.4(4) . . . . ?
C52 C53 C56 C57 62.4(5) . . . . ?
U1 C53 C56 C57 -32.4(5) . . . . ?
C54 C53 C56 C58 -9.7(5) . . . . ?
C52 C53 C56 C58 -176.9(4) . . . . ?
U1 C53 C56 C58 88.4(4) . . . . ?
C54 C53 C56 C59 107.5(5) . . . . ?
C52 C53 C56 C59 -59.7(5) . . . . ?
U1 C53 C56 C59 -154.4(3) . . . . ?
C57 C56 C59 C60 -161.9(4) . . . . ?
C53 C56 C59 C60 -40.2(6) . . . . ?
C58 C56 C59 C60 79.3(5) . . . . ?
C57 C56 C59 C64 19.0(6) . . . . ?
C53 C56 C59 C64 140.7(4) . . . . ?
C58 C56 C59 C64 -99.8(5) . . . . ?
C64 C59 C60 C61 2.8(8) . . . . ?
C56 C59 C60 C61 -176.3(4) . . . . ?
C59 C60 C61 C62 -2.7(8) . . . . ?
C60 C61 C62 C63 1.4(9) . . . . ?
C61 C62 C63 C64 -0.5(10) . . . . ?
C62 C63 C64 C59 0.6(9) . . . . ?
C60 C59 C64 C63 -1.7(8) . . . . ?
C56 C59 C64 C63 177.4(5) . . . . ?
C68 O1 C65 C66 9.2(6) . . . . ?
O1 C65 C66 C67 13.7(7) . . . . ?
C65 C66 C67 C68 -30.5(7) . . . . ?
C65 O1 C68 C67 -29.7(6) . . . . ?
C66 C67 C68 O1 37.4(6) . . . . ?
C72 O2 C69 C70 -25.3(13) . . . . ?
O2 C69 C70 C71 33.6(10) . . . . ?
C69 C70 C71 C72 -31.8(11) . . . . ?
C69 O2 C72 C71 5.2(16) . . . . ?
C70 C71 C72 O2 17.4(15) . . . . ?

_iucr_refine_instruction_details 
;
TITL xl in P2(1)/n
CELL 0.71073  11.7186  26.9121  17.5708  90.000 100.642  90.000
ZERR    4.00   0.0002   0.0004   0.0003   0.000   0.001   0.000
LATT  1
SYMM 0.5-X, 0.5+Y, 0.5-Z
SFAC        C       H       N       SE      U  O
UNIT 212 224 12 8 4  8
OMIT     1   1   0
OMIT    -4   1   1
OMIT    -1   1   1
OMIT     0   1   1
OMIT     0   2   1
OMIT     0   1   2
OMIT    -3   1   3
OMIT    -1   2   3
OMIT     1   2   4
TEMP -123.15
SIZE 0.175 0.313 0.50
L.S.  5
ACTA
BOND $H
CONF
PLAN -20
WGHT    0.026500
FVAR       0.15378
U1    5    0.020236    0.181980    0.088282    11.00000    0.02778    0.03048 =
         0.02382   -0.00106   -0.00296    0.00041
SE1   4    0.047557    0.118300   -0.038100    11.00000    0.03659    0.03391 =
         0.02736   -0.00327   -0.00186    0.00028
SE2   4   -0.060447    0.250781    0.194099    11.00000    0.04281    0.03815 =
         0.03371   -0.00529    0.00058    0.00705
 
N1    3    0.015298    0.253107   -0.006340    11.00000    0.03457    0.02829 =
         0.03030    0.00507   -0.00383   -0.00622
N2    3   -0.166087    0.195807    0.014226    11.00000    0.03031    0.02815 =
         0.02602    0.00371    0.00006    0.00100
N3    3   -0.133145    0.123614    0.120934    11.00000    0.03201    0.02702 =
         0.02801    0.00109    0.00412    0.00262
C1    1   -0.095333    0.294781   -0.122211    11.00000    0.04709    0.05473 =
         0.03993    0.01451   -0.01140   -0.01065
AFIX 137
H1A   2   -0.019654    0.309816   -0.123838    11.00000   -1.50000
H1B   2   -0.150990    0.320877   -0.115567    11.00000   -1.50000
H1C   2   -0.123073    0.276954   -0.170735    11.00000   -1.50000
AFIX   0
C2    1   -0.083569    0.259264   -0.055910    11.00000    0.03451    0.03419 =
         0.03142    0.00372   -0.00392   -0.00407
C3    1   -0.182130    0.230094   -0.045964    11.00000    0.03800    0.03539 =
         0.02386   -0.00230    0.00165   -0.00262
C4    1   -0.291356    0.237414   -0.091008    11.00000    0.03554    0.04568 =
         0.02853    0.00934   -0.00560   -0.00046
AFIX  43
H4    2   -0.300882    0.260500   -0.132604    11.00000   -1.20000
AFIX   0
C5    1   -0.385799    0.211506   -0.075860    11.00000    0.03370    0.05293 =
         0.04344    0.00416   -0.00859    0.00126
AFIX  43
H5    2   -0.460356    0.216708   -0.106757    11.00000   -1.20000
AFIX   0
C6    1   -0.371699    0.177991   -0.015675    11.00000    0.02863    0.03950 =
         0.04472    0.00315    0.00099   -0.00267
AFIX  43
H6    2   -0.436813    0.160408   -0.004295    11.00000   -1.20000
AFIX   0
C7    1   -0.262445    0.169958    0.028240    11.00000    0.03271    0.03458 =
         0.03009   -0.00161    0.00138   -0.00039
C8    1   -0.241646    0.132332    0.088149    11.00000    0.02850    0.03407 =
         0.03326   -0.00001    0.00751   -0.00558
C9    1   -0.342047    0.105380    0.110119    11.00000    0.02982    0.04802 =
         0.05086    0.01043    0.00799    0.00327
AFIX 137
H9A   2   -0.314845    0.085013    0.156128    11.00000   -1.50000
H9B   2   -0.377883    0.083950    0.067213    11.00000   -1.50000
H9C   2   -0.399344    0.129479    0.121445    11.00000   -1.50000
AFIX   0
C27   1   -0.079727    0.129481   -0.124508    11.00000    0.03626    0.02776 =
         0.02489    0.00375    0.00018    0.00548
C28   1   -0.189008    0.111128   -0.124771    11.00000    0.04118    0.04828 =
         0.03243    0.00339   -0.00013   -0.00702
AFIX  43
H28   2   -0.204438    0.092421   -0.081950    11.00000   -1.20000
AFIX   0
C29   1   -0.276732    0.119990   -0.187735    11.00000    0.04497    0.06108 =
         0.04266   -0.00231   -0.01016   -0.00972
AFIX  43
H29   2   -0.352382    0.107246   -0.187917    11.00000   -1.20000
AFIX   0
C30   1   -0.255422    0.147048   -0.249979    11.00000    0.04792    0.05346 =
         0.03417    0.00114   -0.01106    0.00792
AFIX  43
H30   2   -0.316195    0.153321   -0.292736    11.00000   -1.20000
AFIX   0
C31   1   -0.146759    0.164768   -0.249920    11.00000    0.05747    0.05235 =
         0.03029    0.00561    0.00249    0.00764
AFIX  43
H31   2   -0.131288    0.182929   -0.293255    11.00000   -1.20000
AFIX   0
C32   1   -0.058067    0.156451   -0.186734    11.00000    0.03819    0.04034 =
         0.04085   -0.00164    0.00038   -0.00255
AFIX  43
H32   2    0.017380    0.169404   -0.186611    11.00000   -1.20000
AFIX   0
C33   1   -0.225673    0.257627    0.162712    11.00000    0.04388    0.03359 =
         0.03442   -0.00191    0.00803    0.00225
C34   1   -0.301949    0.234008    0.203511    11.00000    0.06388    0.03750 =
         0.03841   -0.00304    0.01387    0.00679
AFIX  43
H34   2   -0.271387    0.214071    0.247143    11.00000   -1.20000
AFIX   0
C35   1   -0.420730    0.239031    0.181768    11.00000    0.04942    0.05832 =
         0.05744   -0.00219    0.02056   -0.00045
AFIX  43
H35   2   -0.470933    0.223585    0.211373    11.00000   -1.20000
AFIX   0
C36   1   -0.465944    0.266174    0.117773    11.00000    0.03754    0.05515 =
         0.05405   -0.01288    0.00948    0.00695
AFIX  43
H36   2   -0.547698    0.268325    0.101313    11.00000   -1.20000
AFIX   0
C37   1   -0.392678    0.290596    0.076790    11.00000    0.04087    0.04669 =
         0.05445    0.00426    0.00703    0.00622
AFIX  43
H37   2   -0.424149    0.310379    0.033170    11.00000   -1.20000
AFIX   0
C38   1   -0.273340    0.286179    0.099421    11.00000    0.03575    0.04382 =
         0.04769    0.00161    0.00637    0.00052
AFIX  43
H38   2   -0.223602    0.303032    0.070992    11.00000   -1.20000
AFIX   0
C39   1    0.108457    0.288296   -0.009116    11.00000    0.02941    0.03911 =
         0.02301    0.01023   -0.00651   -0.00264
C40   1    0.104476    0.335123    0.026112    11.00000    0.03231    0.03152 =
         0.03054    0.00384   -0.00424    0.00550
C41   1    0.196826    0.367004    0.028274    11.00000    0.03856    0.02936 =
         0.03662   -0.00431    0.00059   -0.00324
AFIX  43
H41   2    0.195153    0.398226    0.053271    11.00000   -1.20000
AFIX   0
C42   1    0.291346    0.355402   -0.004338    11.00000    0.03718    0.03719 =
         0.03354    0.00633   -0.00024   -0.00320
C43   1    0.291700    0.310082   -0.041058    11.00000    0.03694    0.04010 =
         0.02892    0.00254    0.00287   -0.00584
AFIX  43
H43   2    0.355975    0.301625   -0.064454    11.00000   -1.20000
AFIX   0
C44   1    0.200739    0.276414   -0.044831    11.00000    0.03867    0.03047 =
         0.02591   -0.00234   -0.00070   -0.00310
C45   1   -0.109152    0.080360    0.169612    11.00000    0.03099    0.03497 =
         0.03090    0.00488    0.00458    0.00250
C46   1   -0.081787    0.084273    0.250351    11.00000    0.04703    0.03490 =
         0.03130   -0.00246    0.00563    0.00587
C47   1   -0.049933    0.041593    0.293673    11.00000    0.05562    0.04129 =
         0.03045    0.00689    0.00626    0.00373
AFIX  43
H47   2   -0.030121    0.044479    0.348411    11.00000   -1.20000
AFIX   0
C48   1   -0.045790   -0.004841    0.260696    11.00000    0.04762    0.03339 =
         0.03979    0.00632    0.00837    0.00530
C49   1   -0.077773   -0.007740    0.180689    11.00000    0.04417    0.02980 =
         0.03872   -0.00005    0.00710   -0.00144
AFIX  43
H49   2   -0.077347   -0.039324    0.156597    11.00000   -1.20000
AFIX   0
C50   1   -0.109947    0.033050    0.134975    11.00000    0.03118    0.03380 =
         0.03314   -0.00080    0.00462   -0.00084
C51   1    0.193599    0.208433    0.205714    11.00000    0.03966    0.03622 =
         0.03587   -0.01109   -0.01980    0.00990
AFIX  43
H51   2    0.169041    0.232150    0.239357    11.00000   -1.20000
AFIX   0
C52   1    0.191539    0.156775    0.215133    11.00000    0.03168    0.04401 =
         0.02585    0.00021   -0.00907    0.00573
AFIX  43
H52   2    0.163459    0.139546    0.255127    11.00000   -1.20000
AFIX   0
C53   1    0.238445    0.134836    0.154854    11.00000    0.02664    0.03744 =
         0.02783   -0.00275   -0.00810   -0.00078
C54   1    0.263886    0.173907    0.107719    11.00000    0.02591    0.05122 =
         0.03505   -0.00329   -0.00665   -0.00284
AFIX  43
H54   2    0.294382    0.170069    0.061584    11.00000   -1.20000
AFIX   0
C55   1    0.237392    0.219502    0.139156    11.00000    0.03610    0.03939 =
         0.04592    0.00372   -0.01503   -0.01160
AFIX  43
H55   2    0.247374    0.251637    0.118986    11.00000   -1.20000
AFIX   0
C56   1    0.275103    0.080543    0.151664    11.00000    0.03217    0.04204 =
         0.03629   -0.00494   -0.00456    0.00627
C57   1    0.171206    0.046023    0.149636    11.00000    0.04542    0.04135 =
         0.04818    0.00246    0.00082    0.00404
AFIX 137
H57A  2    0.140082    0.050085    0.197338    11.00000   -1.50000
H57B  2    0.195874    0.011503    0.145337    11.00000   -1.50000
H57C  2    0.110967    0.054323    0.104932    11.00000   -1.50000
AFIX   0
C58   1    0.328471    0.070563    0.079784    11.00000    0.03089    0.05962 =
         0.05076   -0.02081    0.00241    0.00354
AFIX 137
H58A  2    0.270359    0.076928    0.033068    11.00000   -1.50000
H58B  2    0.353845    0.035857    0.080007    11.00000   -1.50000
H58C  2    0.395324    0.092524    0.080327    11.00000   -1.50000
AFIX   0
C59   1    0.371187    0.070473    0.223973    11.00000    0.05239    0.04593 =
         0.04161   -0.01161   -0.00507    0.01869
C60   1    0.456347    0.105529    0.248842    11.00000    0.03303    0.06780 =
         0.04756   -0.00862   -0.00237    0.01178
AFIX  43
H60   2    0.452159    0.136572    0.222733    11.00000   -1.20000
AFIX   0
C61   1    0.546739    0.097487    0.309606    11.00000    0.04854    0.08662 =
         0.05869   -0.02034   -0.02152    0.02509
AFIX  43
H61   2    0.605424    0.121890    0.323658    11.00000   -1.20000
AFIX   0
C62   1    0.550540    0.053051    0.349967    11.00000    0.08244    0.10436 =
         0.07789   -0.04333   -0.04073    0.05004
AFIX  43
H62   2    0.611513    0.047305    0.392812    11.00000   -1.20000
AFIX   0
C63   1    0.465231    0.016399    0.328234    11.00000    0.11723    0.07883 =
         0.06553    0.00327   -0.01296    0.04851
AFIX  43
H63   2    0.469028   -0.013999    0.356075    11.00000   -1.20000
AFIX   0
C64   1    0.373818    0.024863    0.264890    11.00000    0.07231    0.06425 =
         0.06771   -0.00591   -0.00422    0.02429
AFIX  43
H64   2    0.315273    0.000510    0.249979    11.00000   -1.20000
AFIX   0
O1    6    0.211526    0.109520    0.470582    11.00000    0.07519    0.05635 =
         0.08829    0.01349    0.01498    0.00092
C65   1    0.249713    0.075257    0.418574    11.00000    0.09765    0.05827 =
         0.06075   -0.00062   -0.00300   -0.01884
AFIX  23
H65A  2    0.326892    0.085104    0.408382    11.00000   -1.20000
H65B  2    0.194204    0.074464    0.368733    11.00000   -1.20000
AFIX   0
C66   1    0.256337    0.025100    0.456901    11.00000    0.13694    0.05118 =
         0.09732    0.00689    0.04602    0.00316
AFIX  23
H66A  2    0.337921    0.015398    0.476652    11.00000   -1.20000
H66B  2    0.218778   -0.000696    0.420534    11.00000   -1.20000
AFIX   0
C67   1    0.191168    0.032693    0.522449    11.00000    0.09910    0.05874 =
         0.08996    0.00972    0.01234   -0.00329
AFIX  23
H67A  2    0.107157    0.026168    0.505589    11.00000   -1.20000
H67B  2    0.221901    0.011016    0.567056    11.00000   -1.20000
AFIX   0
C68   1    0.213002    0.084794    0.541526    11.00000    0.07028    0.07060 =
         0.08651    0.01816    0.02126   -0.00815
AFIX  23
H68A  2    0.152077    0.098267    0.567993    11.00000   -1.20000
H68B  2    0.289369    0.088922    0.576011    11.00000   -1.20000
AFIX   0
SAME o1 > c68
O2    6    0.410862    0.111292    0.888407    11.00000    0.25154    0.17359 =
         0.18620   -0.08957    0.07418   -0.11537
C69   1    0.329362    0.118480    0.814340    11.00000    0.15397    0.10080 =
         0.27116   -0.04438    0.06819    0.02487
AFIX  23
H69A  2    0.341419    0.150916    0.790448    11.00000   -1.20000
H69B  2    0.247520    0.115739    0.820969    11.00000   -1.20000
AFIX   0
C70   1    0.363392    0.076316    0.768474    11.00000    0.13754    0.19839 =
         0.09046   -0.02854   -0.00074    0.03980
AFIX  23
H70A  2    0.429702    0.085202    0.743470    11.00000   -1.20000
H70B  2    0.297615    0.065028    0.728485    11.00000   -1.20000
AFIX   0
C71   1    0.396655    0.037988    0.830011    11.00000    0.09552    0.12911 =
         0.18407   -0.00124    0.02165    0.01747
AFIX  23
H71A  2    0.328323    0.018318    0.837747    11.00000   -1.20000
H71B  2    0.456396    0.015206    0.816786    11.00000   -1.20000
AFIX   0
 
C72   1    0.439213    0.065042    0.893624    11.00000    0.21792    0.17544 =
         0.10336   -0.03778    0.03972   -0.00685
AFIX  23
H72A  2    0.411183    0.050479    0.938540    11.00000   -1.20000
H72B  2    0.524962    0.062478    0.903867    11.00000   -1.20000
AFIX   0
C401  1    0.001524    0.351330    0.059628    11.00000    0.03657    0.03277 =
         0.05389   -0.00201    0.00248    0.00221
AFIX 137
H40A  2    0.014479    0.385116    0.080216    11.00000   -1.50000
H40B  2   -0.008877    0.328650    0.101448    11.00000   -1.50000
H40C  2   -0.068217    0.350799    0.019094    11.00000   -1.50000
AFIX   0
C421  1    0.391983    0.391089    0.000493    11.00000    0.04794    0.04842 =
         0.05664   -0.01173    0.01046   -0.01689
AFIX 137
H42A  2    0.364324    0.422527   -0.024441    11.00000   -1.50000
H42B  2    0.450928    0.376703   -0.025901    11.00000   -1.50000
H42C  2    0.425966    0.397179    0.054954    11.00000   -1.50000
AFIX   0
C441  1    0.205840    0.228891   -0.089624    11.00000    0.06548    0.04317 =
         0.05009   -0.01061    0.02578   -0.01502
AFIX 137
H44A  2    0.173639    0.201597   -0.063296    11.00000   -1.50000
H44B  2    0.286746    0.221457   -0.092653    11.00000   -1.50000
H44C  2    0.160448    0.232749   -0.142019    11.00000   -1.50000
AFIX   0
C461  1   -0.089287    0.132595    0.292572    11.00000    0.09510    0.04688 =
         0.02653    0.00128    0.01064    0.01659
AFIX 137
H46A  2   -0.080409    0.160428    0.258175    11.00000   -1.50000
H46B  2   -0.027400    0.133878    0.338423    11.00000   -1.50000
H46C  2   -0.164928    0.134887    0.308560    11.00000   -1.50000
AFIX   0
C462  1   -0.007054   -0.049993    0.309269    11.00000    0.09263    0.04713 =
         0.04505    0.00683    0.00016    0.01748
AFIX 137
H46D  2    0.072486   -0.058637    0.304321    11.00000   -1.50000
H46E  2   -0.058878   -0.077898    0.291476    11.00000   -1.50000
H46F  2   -0.009561   -0.042827    0.363620    11.00000   -1.50000
AFIX   0
C463  1   -0.143489    0.026375    0.048628    11.00000    0.04600    0.03085 =
         0.03785   -0.00332    0.00288   -0.00567
AFIX 137
H46G  2   -0.128542   -0.008025    0.035017    11.00000   -1.50000
H46H  2   -0.097539    0.048958    0.022549    11.00000   -1.50000
H46I  2   -0.226211    0.033849    0.032132    11.00000   -1.50000
 
HKLF      4
 
REM  xl in P2(1)/n
REM R1 =  0.0372 for   8039 Fo > 4sig(Fo)  and  0.0849 for all  12859 data
REM    632 parameters refined using     10 restraints
 
END  
     
WGHT      0.0265      0.0000 
REM Highest difference peak  1.065,  deepest hole -1.160,  1-sigma level  0.112
Q1    1  -0.0659  0.1832 -0.2641  11.00000  0.05    1.06
Q2    1   0.4860 -0.0490  0.4160  11.00000  0.05    0.74
Q3    1   0.0821  0.1775  0.1623  11.00000  0.05    0.74
Q4    1  -0.0385  0.1154  0.2050  11.00000  0.05    0.68
Q5    1  -0.0426  0.1821  0.0176  11.00000  0.05    0.66
Q6    1  -0.0377  0.1708  0.1194  11.00000  0.05    0.63
Q7    1   0.4613  0.0379  0.2225  11.00000  0.05    0.62
Q8    1   0.0356  0.1908  0.1039  11.00000  0.05    0.60
Q9    1   0.5362 -0.0182  0.4614  11.00000  0.05    0.55
Q10   1   0.0176  0.1720  0.0648  11.00000  0.05    0.54
Q11   1   0.4543  0.0876  0.8043  11.00000  0.05    0.54
Q12   1   0.4446  0.1173  0.6962  11.00000  0.05    0.53
Q13   1   0.0137  0.1908  0.0686  11.00000  0.05    0.53
Q14   1   0.4346  0.1010  0.9034  11.00000  0.05    0.51
Q15   1   0.5657  0.0320  0.2615  11.00000  0.05    0.51
Q16   1  -0.1443  0.1994  0.2574  11.00000  0.05    0.49
Q17   1  -0.0155  0.1164 -0.0035  11.00000  0.05    0.49
Q18   1  -0.0777  0.1137 -0.1408  11.00000  0.05    0.48
Q19   1   0.1046  0.1755  0.0775  11.00000  0.05    0.48
Q20   1   0.3619  0.0581  0.2213  11.00000  0.05    0.47
;
_database_code_depnum_ccdc_archive 'CCDC 1000465'
