#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:44:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179987 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/81/7028172.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_7028172
loop_
_publ_author_name
'Beer, Paul D.'
'Drew, Michael G. B.'
'Hesek, Dusan'
'Kan, Mark'
'Nicholson, Graeme'
'Schmitt, Philippe'
'Sheen, Paul D.'
'Williams, Gareth'
_publ_contact_author             m.g.b.drew
_publ_section_title
;
 A neutral uranyl dimeric complex and remarkable extraction properties of
 a 1-acid 3-diethyl amide substituted calix[4]arene ligand
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2783
_journal_paper_doi               10.1039/a804816i
_journal_year                    1998
_chemical_formula_sum            'C63 H86 N6 O10 U'
_chemical_formula_weight         1325.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.643(10)
_cell_angle_beta                 97.523(10)
_cell_angle_gamma                110.143(10)
_cell_formula_units_Z            2
_cell_length_a                   12.350(9)
_cell_length_b                   12.765(12)
_cell_length_c                   23.67(3)
_cell_measurement_reflns_used    500
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.22
_cell_measurement_theta_min      2.69
_cell_volume                     3441(6)
_computing_cell_refinement       'XDS (Kabsch, 1988)'
_computing_data_collection       'Marresearch inhouse software'
_computing_data_reduction        'XDS (Kabsch, 1988)'
_computing_molecular_graphics    'PLATON98 (Spek, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Marresearch Image Plate'
_diffrn_measurement_method       '75 mm 95 frames 2 m 2 deg'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7941
_diffrn_reflns_theta_max         24.22
_diffrn_reflns_theta_min         2.69
_diffrn_standards_number         n/a
_exptl_absorpt_coefficient_mu    2.413
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         2.937
_refine_diff_density_min         -1.406
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment
;
fixed positions, thermal parameters *1.2 of those of the atom to which they 
were bonded
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         7941
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1093
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0872P)²+25.5566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.2030
_reflns_number_gt                5998
_reflns_number_total             7941
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            I804816sup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0872P)^2^+25.5566P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0872P)^2^+25.5566P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3441(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7028172
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_calc_flag
_atom_site_refinement_flags
U1 U 0.03156(4) 0.09881(4) 0.10689(2) 0.0584(2) Uani 1 d .
O1 O -0.1228(7) 0.0384(5) 0.0854(3) 0.056(2) Uani 1 d .
O2 O 0.1865(8) 0.1665(7) 0.1223(4) 0.075(3) Uani 1 d .
C11 C -0.1624(10) -0.2854(8) 0.1872(4) 0.046(2) Uani 1 d .
C12 C -0.1529(10) -0.3463(8) 0.2336(5) 0.054(3) Uani 1 d .
H12 H -0.2215 -0.3966 0.2423 0.065 Uiso 1 calc R
C13 C -0.0508(12) -0.3361(8) 0.2661(5) 0.052(3) Uani 1 d .
C14 C 0.0503(11) -0.2545(8) 0.2546(5) 0.052(3) Uani 1 d .
H14 H 0.1214 -0.2424 0.2778 0.063 Uiso 1 calc R
C15 C 0.0488(9) -0.1907(7) 0.2098(4) 0.043(2) Uani 1 d .
C16 C -0.0584(10) -0.2114(7) 0.1751(5) 0.045(2) Uani 1 d .
C17 C 0.1633(10) -0.0970(8) 0.2045(5) 0.049(3) Uani 1 d .
H17A H 0.1581 -0.0751 0.1663 0.059 Uiso 1 calc R
H17B H 0.2277 -0.1242 0.2105 0.059 Uiso 1 calc R
C21 C 0.1858(9) 0.0056(8) 0.2499(5) 0.046(2) Uani 1 d .
C22 C 0.2653(9) 0.0217(9) 0.2997(6) 0.056(3) Uani 1 d .
H22 H 0.3050 -0.0279 0.3043 0.067 Uiso 1 calc R
C23 C 0.2874(11) 0.1124(9) 0.3441(6) 0.061(3) Uani 1 d .
C24 C 0.2314(10) 0.1873(9) 0.3323(5) 0.053(3) Uani 1 d .
H24 H 0.2479 0.2501 0.3594 0.064 Uiso 1 calc R
C25 C 0.1498(10) 0.1739(7) 0.2812(4) 0.044(2) Uani 1 d .
C26 C 0.1263(8) 0.0788(7) 0.2404(4) 0.039(2) Uani 1 d .
C27 C 0.0921(10) 0.2547(8) 0.2712(5) 0.052(3) Uani 1 d .
H27A H 0.0780 0.2594 0.2304 0.062 Uiso 1 calc R
H27B H 0.1423 0.3287 0.2908 0.062 Uiso 1 calc R
C31 C -0.0270(9) 0.2167(7) 0.2944(4) 0.043(2) Uani 1 d .
C32 C -0.0314(12) 0.2256(8) 0.3525(5) 0.059(3) Uani 1 d .
H32 H 0.0393 0.2619 0.3773 0.071 Uiso 1 calc R
C33 C -0.1296(11) 0.1863(10) 0.3773(5) 0.057(3) Uani 1 d .
C34 C -0.2367(11) 0.1276(10) 0.3383(6) 0.060(3) Uani 1 d .
H34 H -0.3056 0.0969 0.3527 0.073 Uiso 1 calc R
C35 C -0.2395(10) 0.1157(8) 0.2790(5) 0.051(3) Uani 1 d .
C36 C -0.1359(9) 0.1626(7) 0.2569(5) 0.044(2) Uani 1 d .
C37 C -0.3548(10) 0.0434(9) 0.2397(6) 0.056(3) Uani 1 d .
H37A H -0.4191 0.0569 0.2545 0.067 Uiso 1 calc R
H37B H -0.3537 0.0663 0.2016 0.067 Uiso 1 calc R
C41 C -0.3757(9) -0.0811(9) 0.2351(5) 0.054(3) Uani 1 d .
C42 C -0.4471(10) -0.1488(10) 0.2704(6) 0.063(3) Uani 1 d .
H42 H -0.4809 -0.1159 0.2961 0.076 Uiso 1 calc R
C43 C -0.4680(11) -0.2664(10) 0.2672(6) 0.068(4) Uani 1 d .
C44 C -0.4168(10) -0.3111(9) 0.2296(6) 0.061(3) Uani 1 d .
H44 H -0.4304 -0.3877 0.2273 0.073 Uiso 1 calc R
C45 C -0.3456(10) -0.2494(9) 0.1946(5) 0.053(3) Uani 1 d .
C46 C -0.3249(10) -0.1331(9) 0.1985(5) 0.053(3) Uani 1 d .
C47 C -0.2836(10) -0.2989(9) 0.1560(5) 0.056(3) Uani 1 d .
H47A H -0.2761 -0.2614 0.1219 0.067 Uiso 1 calc R
H47B H -0.3290 -0.3782 0.1439 0.067 Uiso 1 calc R
O150 O -0.0593(7) -0.1560(5) 0.1268(3) 0.0453(16) Uani 1 d .
C151 C -0.0618(11) -0.2223(8) 0.0739(5) 0.059(3) Uani 1 d .
H15A H -0.1412 -0.2732 0.0592 0.070 Uiso 1 calc R
H15B H -0.0133 -0.2672 0.0813 0.070 Uiso 1 calc R
C152 C -0.0180(10) -0.1476(9) 0.0304(6) 0.054(3) Uani 1 d .
O153 O -0.0487(9) -0.1902(7) -0.0218(4) 0.072(2) Uani 1 d .
O154 O 0.0513(9) -0.0463(6) 0.0484(4) 0.069(3) Uani 1 d .
O250 O 0.0435(7) 0.0607(6) 0.1942(3) 0.0503(18) Uani 1 d .
O350 O -0.1396(6) 0.1534(5) 0.1976(3) 0.0445(16) Uani 1 d .
C351 C -0.1764(11) 0.2322(9) 0.1690(5) 0.054(3) Uani 1 d .
H35A H -0.1927 0.2826 0.1967 0.065 Uiso 1 calc R
H35B H -0.2475 0.1928 0.1414 0.065 Uiso 1 calc R
C352 C -0.0785(13) 0.3006(8) 0.1375(5) 0.059(3) Uani 1 d .
O353 O 0.0046(7) 0.2705(6) 0.1338(3) 0.0562(19) Uani 1 d .
N354 N -0.0865(11) 0.3890(8) 0.1148(5) 0.070(3) Uani 1 d .
C355 C 0.008(2) 0.4523(15) 0.0843(9) 0.116(7) Uani 1 d .
H35C H 0.0368 0.4004 0.0642 0.139 Uiso 1 calc R
H35D H -0.0219 0.4909 0.0561 0.139 Uiso 1 calc R
C356 C 0.105(3) 0.5350(18) 0.1261(14) 0.183(14) Uani 1 d .
H35E H 0.1616 0.5820 0.1059 0.220 Uiso 1 calc R
H35F H 0.1415 0.4961 0.1507 0.220 Uiso 1 calc R
H35G H 0.0749 0.5807 0.1489 0.220 Uiso 1 calc R
C357 C -0.181(2) 0.4345(14) 0.1204(8) 0.102(6) Uani 1 d .
H35H H -0.2234 0.4018 0.1503 0.122 Uiso 1 calc R
H35I H -0.1472 0.5155 0.1313 0.122 Uiso 1 calc R
C358 C -0.261(3) 0.408(3) 0.0662(11) 0.161(11) Uani 1 d .
H35J H -0.3295 0.4238 0.0719 0.194 Uiso 1 calc R
H35K H -0.2826 0.3297 0.0520 0.194 Uiso 1 calc R
H35L H -0.2230 0.4531 0.0388 0.194 Uiso 1 calc R
O450 O -0.2601(8) -0.0771(6) 0.1598(4) 0.075(3) Uani 1 d .
H450 H -0.2308 -0.0097 0.1720 0.091 Uiso 1 calc R
C100 C -0.0394(12) -0.4084(10) 0.3151(6) 0.063(3) Uani 1 d .
C101 C 0.039(3) -0.3417(18) 0.3678(8) 0.188(15) Uani 1 d .
H10A H 0.0066 -0.2897 0.3837 0.226 Uiso 1 calc R
H10B H 0.1144 -0.3007 0.3588 0.226 Uiso 1 calc R
H10C H 0.0468 -0.3911 0.3953 0.226 Uiso 1 calc R
C102 C 0.002(3) -0.4967(16) 0.2918(9) 0.156(11) Uani 1 d .
H10D H -0.0633 -0.5594 0.2712 0.187 Uiso 1 calc R
H10E H 0.0412 -0.5214 0.3229 0.187 Uiso 1 calc R
H10F H 0.0559 -0.4662 0.2662 0.187 Uiso 1 calc R
C103 C -0.163(2) -0.470(3) 0.3295(14) 0.223(19) Uani 1 d .
H10G H -0.1601 -0.5272 0.3528 0.267 Uiso 1 calc R
H10H H -0.2174 -0.5035 0.2945 0.267 Uiso 1 calc R
H10I H -0.1876 -0.4164 0.3501 0.267 Uiso 1 calc R
C200 C 0.3712(14) 0.1292(12) 0.3993(7) 0.083(4) Uani 1 d .
C201 C 0.4744(17) 0.2419(17) 0.4055(11) 0.139(9) Uani 1 d .
H20A H 0.5219 0.2383 0.3769 0.167 Uiso 1 calc R
H20B H 0.5207 0.2563 0.4431 0.167 Uiso 1 calc R
H20C H 0.4449 0.3016 0.4003 0.167 Uiso 1 calc R
C202 C 0.4159(18) 0.0331(16) 0.4070(9) 0.117(7) Uani 1 d .
H20D H 0.3523 -0.0376 0.3954 0.141 Uiso 1 calc R
H20E H 0.4484 0.0380 0.4467 0.141 Uiso 1 calc R
H20F H 0.4752 0.0382 0.3838 0.141 Uiso 1 calc R
C203 C 0.301(2) 0.133(2) 0.4483(9) 0.147(9) Uani 1 d .
H20G H 0.2339 0.0643 0.4433 0.177 Uiso 1 calc R
H20H H 0.2762 0.1959 0.4474 0.177 Uiso 1 calc R
H20I H 0.3497 0.1394 0.4845 0.177 Uiso 1 calc R
C300 C -0.1264(15) 0.2056(13) 0.4421(6) 0.079(4) Uani 1 d .
C301 C -0.098(3) 0.3301(19) 0.4604(8) 0.190(15) Uani 1 d .
H30A H -0.0316 0.3733 0.4445 0.228 Uiso 1 calc R
H30B H -0.0802 0.3459 0.5016 0.228 Uiso 1 calc R
H30C H -0.1640 0.3500 0.4467 0.228 Uiso 1 calc R
C302 C -0.2407(18) 0.141(3) 0.4615(8) 0.156(11) Uani 1 d .
H30D H -0.2776 0.1929 0.4727 0.187 Uiso 1 calc R
H30E H -0.2251 0.1042 0.4935 0.187 Uiso 1 calc R
H30F H -0.2916 0.0863 0.4304 0.187 Uiso 1 calc R
C303 C -0.037(2) 0.166(2) 0.4721(8) 0.138(9) Uani 1 d .
H30G H -0.0536 0.1505 0.5097 0.166 Uiso 1 calc R
H30H H 0.0393 0.2227 0.4755 0.166 Uiso 1 calc R
H30I H -0.0389 0.0981 0.4503 0.166 Uiso 1 calc R
C400 C -0.5469(14) -0.3356(13) 0.3065(8) 0.091(5) Uani 1 d .
C401 C -0.583(3) -0.274(2) 0.3466(16) 0.25(2) Uani 1 d .
H40A H -0.6562 -0.3208 0.3559 0.297 Uiso 1 calc R
H40B H -0.5931 -0.2103 0.3306 0.297 Uiso 1 calc R
H40C H -0.5252 -0.2478 0.3809 0.297 Uiso 1 calc R
C402 C -0.491(3) -0.411(2) 0.3340(13) 0.181(13) Uani 1 d .
H40D H -0.5405 -0.4527 0.3589 0.218 Uiso 1 calc R
H40E H -0.4162 -0.3656 0.3561 0.218 Uiso 1 calc R
H40F H -0.4817 -0.4618 0.3047 0.218 Uiso 1 calc R
C403 C -0.658(2) -0.417(2) 0.2685(14) 0.195(15) Uani 1 d .
H40G H -0.7017 -0.4708 0.2909 0.234 Uiso 1 calc R
H40H H -0.6373 -0.4564 0.2376 0.234 Uiso 1 calc R
H40I H -0.7043 -0.3764 0.2529 0.234 Uiso 1 calc R
C73 C -0.0833(17) -0.0755(13) 0.3277(7) 0.091(5) Uani 1 d .
H73A H -0.1248 -0.1095 0.2897 0.109 Uiso 1 calc R
H73B H -0.0076 -0.0819 0.3326 0.109 Uiso 1 calc R
H73C H -0.0743 0.0027 0.3327 0.109 Uiso 1 calc R
C72 C -0.1466(18) -0.1305(16) 0.3687(11) 0.109(6) Uani 1 d .
N71 N -0.192(2) -0.171(2) 0.4042(13) 0.195(12) Uani 1 d .
N74 N 0.263(3) 0.463(2) 0.4300(11) 0.190(12) Uani 1 d .
C75 C 0.291(2) 0.4570(19) 0.4754(11) 0.122(7) Uani 1 d .
C76 C 0.312(3) 0.442(2) 0.5332(13) 0.206(16) Uani 1 d .
H76A H 0.3950 0.4626 0.5457 0.247 Uiso 1 calc R
H76B H 0.2731 0.3646 0.5374 0.247 Uiso 1 calc R
H76C H 0.2837 0.4889 0.5561 0.247 Uiso 1 calc R
N77 N -0.214(2) 0.228(2) -0.0530(13) 0.172(10) Uani 1 d .
C78 C -0.303(2) 0.2122(18) -0.0765(12) 0.138(10) Uani 1 d .
C79 C -0.417(3) 0.198(3) -0.1068(17) 0.25(2) Uani 1 d .
H79A H -0.4485 0.2461 -0.0864 0.302 Uiso 1 calc R
H79B H -0.4679 0.1213 -0.1096 0.302 Uiso 1 calc R
H79C H -0.4105 0.2187 -0.1448 0.302 Uiso 1 calc R
N80 N 0.590(3) 0.382(2) 0.1997(14) 0.237(17) Uani 1 d .
C81 C 0.5209(16) 0.3129(16) 0.2089(9) 0.109(6) Uani 1 d .
C82 C 0.427(2) 0.224(2) 0.2179(12) 0.169(12) Uani 1 d .
H82A H 0.3836 0.2502 0.2425 0.203 Uiso 1 calc R
H82B H 0.4549 0.1707 0.2358 0.203 Uiso 1 calc R
H82C H 0.3780 0.1878 0.1818 0.203 Uiso 1 calc R
N83 N 0.526(3) 0.104(3) 0.0821(16) 0.237(15) Uani 1 d .
C84 C 0.436(2) 0.090(2) 0.0524(15) 0.169(13) Uani 1 d .
C85 C 0.336(2) 0.064(2) 0.0134(13) 0.183(13) Uani 1 d .
H85A H 0.3240 0.1322 0.0057 0.219 Uiso 1 calc R
H85B H 0.2710 0.0167 0.0287 0.219 Uiso 1 calc R
H85C H 0.3431 0.0251 -0.0216 0.219 Uiso 1 calc R
O87 O 0.355(4) 0.427(4) 0.0696(18) 0.328(17) Uiso 1 d .
H87 H 0.3911 0.4212 0.1002 0.393 Uiso 1 calc R
C88 C 0.405(4) 0.364(3) 0.0092(18) 0.258(19) Uiso 1 d .
H88A H 0.4414 0.3140 0.0229 0.310 Uiso 1 calc R
H88B H 0.4597 0.4232 -0.0064 0.310 Uiso 1 calc R
H88C H 0.3385 0.3237 -0.0201 0.310 Uiso 1 calc R
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'
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'
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_3
O1 U1 O2 174.4(4) .
O1 U1 O250 99.0(3) .
O2 U1 O250 86.4(4) .
O1 U1 O154 89.7(3) .
O2 U1 O154 90.1(4) .
O250 U1 O154 108.3(3) .
O1 U1 O353 86.8(3) .
O2 U1 O353 91.5(4) .
O250 U1 O353 92.6(3) .
O154 U1 O353 159.1(3) .
O1 U1 O153 90.4(3) 2
O2 U1 O153 84.0(4) 2
O250 U1 O153 165.0(3) 2
O154 U1 O153 83.3(3) 2
O353 U1 O153 76.1(3) 2
C16 C11 C12 116.5(11) .
C16 C11 C47 124.2(10) .
C12 C11 C47 119.2(10) .
C13 C12 C11 124.2(10) .
C12 C13 C14 116.7(10) .
C12 C13 C100 124.3(11) .
C14 C13 C100 119.0(12) .
C15 C14 C13 122.7(12) .
C16 C15 C14 117.6(9) .
C16 C15 C17 124.4(9) .
C14 C15 C17 117.9(10) .
C15 C16 C11 121.9(10) .
C15 C16 O150 118.1(9) .
C11 C16 O150 120.0(10) .
C15 C17 C21 109.4(9) .
C22 C21 C26 121.3(10) .
C22 C21 C17 118.5(10) .
C26 C21 C17 120.1(9) .
C21 C22 C23 121.5(11) .
C24 C23 C22 115.9(11) .
C24 C23 C200 121.9(12) .
C22 C23 C200 122.2(12) .
C23 C24 C25 124.0(10) .
C26 C25 C24 117.3(10) .
C26 C25 C27 120.9(10) .
C24 C25 C27 121.8(9) .
O250 C26 C21 122.2(9) .
O250 C26 C25 118.0(9) .
C21 C26 C25 119.8(9) .
C25 C27 C31 109.7(8) .
C32 C31 C36 116.1(10) .
C32 C31 C27 121.9(10) .
C36 C31 C27 121.8(9) .
C33 C32 C31 126.6(11) .
C32 C33 C34 115.6(11) .
C32 C33 C300 122.7(12) .
C34 C33 C300 121.7(12) .
C35 C34 C33 121.3(11) .
C34 C35 C36 119.6(10) .
C34 C35 C37 118.7(11) .
C36 C35 C37 121.5(11) .
O350 C36 C35 119.5(9) .
O350 C36 C31 119.8(9) .
C35 C36 C31 120.7(10) .
C41 C37 C35 112.6(9) .
C46 C41 C42 117.3(10) .
C46 C41 C37 122.8(10) .
C42 C41 C37 119.8(12) .
C41 C42 C43 121.2(12) .
C44 C43 C42 117.8(11) .
C44 C43 C400 123.4(12) .
C42 C43 C400 118.8(13) .
C43 C44 C45 123.8(11) .
C44 C45 C46 117.8(11) .
C44 C45 C47 122.9(10) .
C46 C45 C47 119.1(9) .
O450 C46 C41 122.1(10) .
O450 C46 C45 115.5(10) .
C41 C46 C45 122.1(10) .
C45 C47 C11 110.5(10) .
C16 O150 C151 114.1(7) .
O150 C151 C152 110.2(9) .
O153 C152 O154 124.6(11) .
O153 C152 C151 117.3(10) .
O154 C152 C151 118.1(12) .
C152 O153 U1 129.4(7) 2
C152 O154 U1 132.0(7) .
C26 O250 U1 138.4(7) .
C36 O350 C351 116.1(8) .
O350 C351 C352 109.2(10) .
O353 C352 N354 121.3(11) .
O353 C352 C351 119.1(10) .
N354 C352 C351 119.6(12) .
C352 O353 U1 136.6(7) .
C352 N354 C357 124.4(12) .
C352 N354 C355 118.4(13) .
C357 N354 C355 117.1(12) .
C356 C355 N354 109.6(18) .
C358 C357 N354 109.8(16) .
C101 C100 C102 111.1(19) .
C101 C100 C103 109(2) .
C102 C100 C103 107.2(19) .
C101 C100 C13 113.2(12) .
C102 C100 C13 107.3(12) .
C103 C100 C13 108.7(12) .
C23 C200 C202 114.4(13) .
C23 C200 C201 110.6(14) .
C202 C200 C201 110.4(16) .
C23 C200 C203 106.1(15) .
C202 C200 C203 105.9(16) .
C201 C200 C203 109.1(18) .
C303 C300 C302 105.9(16) .
C303 C300 C301 111(2) .
C302 C300 C301 107.7(19) .
C303 C300 C33 109.0(13) .
C302 C300 C33 114.2(14) .
C301 C300 C33 108.7(12) .
C401 C400 C402 112(2) .
C401 C400 C403 106(2) .
C402 C400 C403 104(2) .
C401 C400 C43 115.7(14) .
C402 C400 C43 110.1(15) .
C403 C400 C43 107.9(17) .
N71 C72 C73 176(3) .
N74 C75 C76 173(3) .
N77 C78 C79 177(3) .
N80 C81 C82 177(3) .
N83 C84 C85 173(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.777(8) .
U1 O2 1.780(9) .
U1 O250 2.160(7) .
U1 O154 2.322(8) .
U1 O353 2.377(8) .
U1 O153 2.405(8) 2
C11 C16 1.389(14) .
C11 C12 1.411(16) .
C11 C47 1.526(16) .
C12 C13 1.348(17) .
C13 C14 1.400(16) .
C13 C100 1.560(16) .
C14 C15 1.390(15) .
C15 C16 1.391(15) .
C15 C17 1.534(14) .
C16 O150 1.392(12) .
C17 C21 1.545(15) .
C21 C22 1.384(16) .
C21 C26 1.388(15) .
C22 C23 1.424(17) .
C23 C24 1.386(17) .
C23 C200 1.508(18) .
C24 C25 1.427(16) .
C25 C26 1.409(13) .
C25 C27 1.458(16) .
C26 O250 1.342(12) .
C27 C31 1.568(15) .
C31 C32 1.382(15) .
C31 C36 1.422(15) .
C32 C33 1.372(17) .
C33 C34 1.432(18) .
C33 C300 1.527(18) .
C34 C35 1.394(16) .
C35 C36 1.403(15) .
C35 C37 1.534(16) .
C36 O350 1.393(13) .
C37 C41 1.512(16) .
C41 C46 1.385(17) .
C41 C42 1.417(16) .
C42 C43 1.427(17) .
C43 C44 1.354(19) .
C43 C400 1.539(17) .
C44 C45 1.378(16) .
C45 C46 1.410(16) .
C45 C47 1.498(17) .
C46 O450 1.376(13) .
O150 C151 1.445(13) .
C151 C152 1.487(16) .
C152 O153 1.263(14) .
C152 O154 1.279(14) .
O153 U1 2.405(8) 2
O350 C351 1.422(12) .
C351 C352 1.546(16) .
C352 O353 1.224(15) .
C352 N354 1.316(15) .
N354 C357 1.49(2) .
N354 C355 1.49(2) .
C355 C356 1.47(3) .
C357 C358 1.45(3) .
C100 C101 1.47(2) .
C100 C102 1.49(2) .
C100 C103 1.55(2) .
C200 C202 1.52(2) .
C200 C201 1.54(2) .
C200 C203 1.54(3) .
C300 C303 1.49(2) .
C300 C302 1.52(2) .
C300 C301 1.52(2) .
C400 C401 1.40(3) .
C400 C402 1.50(3) .
C400 C403 1.52(3) .
C73 C72 1.41(3) .
C72 N71 1.13(3) .
N74 C75 1.10(3) .
C75 C76 1.40(3) .
N77 C78 1.11(3) .
C78 C79 1.44(4) .
N80 C81 1.06(2) .
C81 C82 1.37(2) .
N83 C84 1.18(4) .
C84 C85 1.36(3) .
O87 C88 1.85(5) .
