#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/04/7010464.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7010464
loop_
_publ_author_name
'Thuéry, Pierre'
'Nierlich, Martine'
'Vicens, Jacques'
'Masci, Bernardo'
_publ_section_title
;
 Uranyl ion complexation by medium and large homooxacalixarenes: from
 mono- to poly-uranate complexes
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              867
_journal_paper_doi               10.1039/b009364p
_journal_year                    2001
_chemical_formula_sum            'C53.5 H57.5 N3.5 O14 U2'
_chemical_formula_weight         1449.59
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.454(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2810(4)
_cell_length_b                   25.6482(16)
_cell_length_c                   17.9607(11)
_cell_measurement_reflns_used    33418
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.56
_cell_volume                     5140.2(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD software (Nonius B.V., 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'φ scans'
_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  0.1033
_diffrn_reflns_av_sigmaI/netI    0.0830
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33418
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    6.364
_exptl_absorpt_correction_T_max  0.225
_exptl_absorpt_correction_T_min  0.180
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'program MULABS from PLATON (Spek, 1997)'
_exptl_crystal_colour            'translucent orange'
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_meas      ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2796
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.708
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         8887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0611P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                5945
_reflns_number_total             8887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009364p.txt
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C53.50 H57.50 N3.50 O14 U2'
_cod_database_code               7010464
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'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 1.26225(3) 0.214503(16) 0.890422(18) 0.02410(11) Uani 1 1 d . . .
U2 U 1.54839(3) 0.214783(16) 0.788707(18) 0.02355(11) Uani 1 1 d . . .
O1 O 1.2094(6) 0.2950(3) 0.9222(4) 0.0318(17) Uani 1 1 d . . .
O2 O 1.0249(5) 0.2191(3) 0.8808(4) 0.0295(15) Uani 1 1 d . . .
O3 O 1.1866(5) 0.1333(3) 0.8945(4) 0.0307(16) Uani 1 1 d . . .
O4 O 1.3012(5) 0.0777(3) 0.7443(4) 0.0323(16) Uani 1 1 d . . .
O5 O 1.5821(5) 0.1347(3) 0.7438(3) 0.0271(15) Uani 1 1 d . . .
O6 O 1.6463(6) 0.2237(3) 0.6618(4) 0.0296(16) Uani 1 1 d . . .
O7 O 1.6312(5) 0.2931(3) 0.7849(4) 0.0292(15) Uani 1 1 d . . .
O8 O 1.3698(5) 0.3706(3) 0.7931(3) 0.0296(16) Uani 1 1 d . . .
O9 O 1.3209(5) 0.2056(3) 0.9880(4) 0.0325(17) Uani 1 1 d . . .
O10 O 1.2118(5) 0.2231(2) 0.7929(3) 0.0226(14) Uani 1 1 d . . .
O11 O 1.6666(5) 0.1998(3) 0.8645(3) 0.0305(16) Uani 1 1 d . . .
O12 O 1.4261(5) 0.2278(3) 0.7158(3) 0.0277(15) Uani 1 1 d . . .
O13 O 1.4387(5) 0.2569(3) 0.8719(4) 0.0386(18) Uani 1 1 d . . .
O14 O 1.4100(5) 0.1548(3) 0.8443(4) 0.0397(18) Uani 1 1 d . . .
C1 C 1.1336(8) 0.3255(4) 0.8741(5) 0.031(2) Uani 1 1 d . . .
C2 C 1.1788(8) 0.3693(4) 0.8395(5) 0.030(2) Uani 1 1 d . . .
C3 C 1.1010(8) 0.3987(4) 0.7899(6) 0.035(2) Uani 1 1 d . . .
H3 H 1.1303 0.4276 0.7672 0.042 Uiso 1 1 calc R . .
C4 C 0.9777(9) 0.3862(4) 0.7726(5) 0.033(2) Uani 1 1 d . . .
C5 C 0.9378(8) 0.3434(4) 0.8086(6) 0.029(2) Uani 1 1 d . . .
H5 H 0.8568 0.3351 0.7987 0.034 Uiso 1 1 calc R . .
C6 C 1.0129(7) 0.3118(4) 0.8593(5) 0.025(2) Uani 1 1 d . . .
C7 C 0.8958(9) 0.4182(4) 0.7171(7) 0.044(3) Uani 1 1 d . . .
H7A H 0.8967 0.4048 0.6673 0.066 Uiso 1 1 calc R . .
H7B H 0.9224 0.4537 0.7194 0.066 Uiso 1 1 calc R . .
H7C H 0.8158 0.4164 0.7292 0.066 Uiso 1 1 calc R . .
C8 C 0.9690(9) 0.2672(4) 0.8996(6) 0.038(3) Uani 1 1 d . . .
H8A H 0.9866 0.2731 0.9534 0.046 Uiso 1 1 calc R . .
H8B H 0.8828 0.2643 0.8862 0.046 Uiso 1 1 calc R . .
C9 C 0.9591(8) 0.1727(4) 0.8979(5) 0.027(2) Uani 1 1 d . . .
H9A H 0.8742 0.1806 0.8927 0.032 Uiso 1 1 calc R . .
H9B H 0.9855 0.1621 0.9495 0.032 Uiso 1 1 calc R . .
C10 C 0.9793(8) 0.1295(4) 0.8463(5) 0.028(2) Uani 1 1 d . . .
C11 C 1.0982(8) 0.1097(4) 0.8469(5) 0.030(2) Uani 1 1 d . . .
C12 C 1.1175(7) 0.0691(4) 0.7987(5) 0.024(2) Uani 1 1 d . . .
C13 C 1.0215(8) 0.0474(4) 0.7533(5) 0.029(2) Uani 1 1 d . . .
H13 H 1.0354 0.0205 0.7210 0.035 Uiso 1 1 calc R . .
C14 C 0.9041(8) 0.0641(4) 0.7538(6) 0.033(2) Uani 1 1 d . . .
C15 C 0.8866(8) 0.1059(4) 0.7995(6) 0.030(2) Uani 1 1 d . . .
H15 H 0.8092 0.1186 0.7986 0.036 Uiso 1 1 calc R . .
C16 C 0.8003(9) 0.0367(4) 0.7061(7) 0.044(3) Uani 1 1 d . . .
H16A H 0.8200 0.0007 0.7005 0.066 Uiso 1 1 calc R . .
H16B H 0.7853 0.0529 0.6574 0.066 Uiso 1 1 calc R . .
H16C H 0.7300 0.0393 0.7301 0.066 Uiso 1 1 calc R . .
C17 C 1.2423(8) 0.0488(4) 0.7990(5) 0.027(2) Uani 1 1 d . . .
H17A H 1.2879 0.0527 0.8489 0.033 Uiso 1 1 calc R . .
H17B H 1.2393 0.0121 0.7862 0.033 Uiso 1 1 calc R . .
C18 C 1.4084(9) 0.0520(4) 0.7282(6) 0.035(2) Uani 1 1 d . . .
H18A H 1.3910 0.0155 0.7170 0.042 Uiso 1 1 calc R . .
H18B H 1.4695 0.0536 0.7722 0.042 Uiso 1 1 calc R . .
C19 C 1.4546(8) 0.0765(4) 0.6635(6) 0.031(2) Uani 1 1 d . . .
C20 C 1.5404(8) 0.1170(4) 0.6760(5) 0.026(2) Uani 1 1 d . . .
C21 C 1.5864(8) 0.1374(4) 0.6132(5) 0.027(2) Uani 1 1 d . . .
C22 C 1.5470(8) 0.1184(4) 0.5417(5) 0.025(2) Uani 1 1 d . . .
H22 H 1.5792 0.1322 0.5011 0.030 Uiso 1 1 calc R . .
C23 C 1.4598(9) 0.0789(4) 0.5285(6) 0.034(2) Uani 1 1 d . . .
C24 C 1.4190(9) 0.0591(4) 0.5915(5) 0.031(2) Uani 1 1 d . . .
H24 H 1.3636 0.0320 0.5847 0.038 Uiso 1 1 calc R . .
C25 C 1.4143(10) 0.0599(5) 0.4514(6) 0.046(3) Uani 1 1 d . . .
H25A H 1.3414 0.0778 0.4324 0.068 Uiso 1 1 calc R . .
H25B H 1.3990 0.0231 0.4530 0.068 Uiso 1 1 calc R . .
H25C H 1.4731 0.0664 0.4189 0.068 Uiso 1 1 calc R . .
C26 C 1.6863(9) 0.1771(4) 0.6254(5) 0.033(2) Uani 1 1 d . . .
H26A H 1.7553 0.1622 0.6568 0.040 Uiso 1 1 calc R . .
H26B H 1.7100 0.1866 0.5774 0.040 Uiso 1 1 calc R . .
C27 C 1.7252(9) 0.2687(4) 0.6551(6) 0.032(2) Uani 1 1 d . . .
H27A H 1.7543 0.2677 0.6069 0.038 Uiso 1 1 calc R . .
H27B H 1.7938 0.2674 0.6946 0.038 Uiso 1 1 calc R . .
C28 C 1.6573(7) 0.3172(4) 0.6616(5) 0.026(2) Uani 1 1 d . . .
C29 C 1.6118(8) 0.3282(4) 0.7296(5) 0.027(2) Uani 1 1 d . . .
C30 C 1.5476(7) 0.3757(4) 0.7344(5) 0.024(2) Uani 1 1 d . . .
C31 C 1.5330(7) 0.4087(4) 0.6753(5) 0.027(2) Uani 1 1 d . . .
H31 H 1.4917 0.4396 0.6796 0.032 Uiso 1 1 calc R . .
C32 C 1.5768(8) 0.3988(4) 0.6081(6) 0.030(2) Uani 1 1 d . . .
C33 C 1.6382(8) 0.3527(4) 0.6021(5) 0.030(2) Uani 1 1 d . . .
H33 H 1.6674 0.3452 0.5576 0.036 Uiso 1 1 calc R . .
C34 C 1.5606(10) 0.4390(4) 0.5435(6) 0.039(3) Uani 1 1 d . . .
H34A H 1.6315 0.4399 0.5198 0.059 Uiso 1 1 calc R . .
H34B H 1.5469 0.4729 0.5633 0.059 Uiso 1 1 calc R . .
H34C H 1.4932 0.4293 0.5071 0.059 Uiso 1 1 calc R . .
C35 C 1.4957(7) 0.3866(4) 0.8048(6) 0.031(2) Uani 1 1 d . . .
H35A H 1.5395 0.3675 0.8466 0.038 Uiso 1 1 calc R . .
H35B H 1.5018 0.4236 0.8165 0.038 Uiso 1 1 calc R . .
C36 C 1.3103(8) 0.3846(4) 0.8563(5) 0.032(2) Uani 1 1 d . . .
H36A H 1.3171 0.4219 0.8651 0.038 Uiso 1 1 calc R . .
H36B H 1.3480 0.3668 0.9012 0.038 Uiso 1 1 calc R . .
N1 N 1.2504(7) 0.3115(4) 0.6738(5) 0.043(2) Uani 1 1 d . . .
C37 C 1.3029(8) 0.3158(4) 0.6134(5) 0.029(2) Uani 1 1 d . . .
H37 H 1.3854 0.3208 0.6187 0.035 Uiso 1 1 calc R . .
C38 C 1.2390(8) 0.3132(4) 0.5441(6) 0.037(3) Uani 1 1 d . . .
H38 H 1.2755 0.3167 0.5012 0.044 Uiso 1 1 calc R . .
C39 C 1.1173(10) 0.3050(5) 0.5390(6) 0.045(3) Uani 1 1 d . . .
H39 H 1.0710 0.3020 0.4919 0.054 Uiso 1 1 calc R . .
C40 C 1.0633(9) 0.3014(4) 0.6029(6) 0.036(3) Uani 1 1 d . . .
H40 H 0.9808 0.2970 0.5993 0.043 Uiso 1 1 calc R . .
C41 C 1.1320(8) 0.3044(4) 0.6704(6) 0.034(2) Uani 1 1 d . . .
H41 H 1.0978 0.3016 0.7143 0.041 Uiso 1 1 calc R . .
N2 N 1.5523(7) 0.3135(4) 0.9884(5) 0.041(2) Uani 1 1 d . . .
C42 C 1.6699(8) 0.3156(5) 0.9969(6) 0.037(3) Uani 1 1 d . . .
H42 H 1.7090 0.3100 0.9555 0.044 Uiso 1 1 calc R . .
C43 C 1.7373(10) 0.3261(4) 1.0669(6) 0.040(3) Uani 1 1 d . . .
H43 H 1.8204 0.3279 1.0717 0.048 Uiso 1 1 calc R . .
C44 C 1.6801(9) 0.3337(4) 1.1294(6) 0.039(3) Uani 1 1 d . . .
H44 H 1.7236 0.3398 1.1767 0.047 Uiso 1 1 calc R . .
C45 C 1.5573(10) 0.3320(5) 1.1190(7) 0.043(3) Uani 1 1 d . . .
H45 H 1.5162 0.3373 1.1596 0.052 Uiso 1 1 calc R . .
C46 C 1.4933(9) 0.3222(4) 1.0473(6) 0.036(3) Uani 1 1 d . . .
H46 H 1.4100 0.3217 1.0404 0.043 Uiso 1 1 calc R . .
N3 N 1.5317(8) 0.0888(4) 0.9386(5) 0.042(2) Uani 1 1 d . . .
C47 C 1.6333(9) 0.0759(5) 0.9163(6) 0.042(3) Uani 1 1 d . . .
H47 H 1.6449 0.0846 0.8676 0.051 Uiso 1 1 calc R . .
C48 C 1.7243(11) 0.0498(5) 0.9617(8) 0.060(4) Uani 1 1 d . . .
H48 H 1.7946 0.0409 0.9436 0.072 Uiso 1 1 calc R . .
C49 C 1.7089(11) 0.0375(6) 1.0339(8) 0.069(4) Uani 1 1 d . . .
H49 H 1.7695 0.0210 1.0661 0.082 Uiso 1 1 calc R . .
C50 C 1.6003(11) 0.0503(6) 1.0581(7) 0.063(4) Uani 1 1 d . . .
H50 H 1.5874 0.0425 1.1068 0.076 Uiso 1 1 calc R . .
C51 C 1.5126(10) 0.0747(5) 1.0085(6) 0.049(3) Uani 1 1 d . . .
H51 H 1.4387 0.0817 1.0235 0.059 Uiso 1 1 calc R . .
C52 C 1.3830(13) 0.4944(7) 1.0036(10) 0.079(5) Uani 1 1 d . . .
H52 H 1.3014 0.4898 1.0045 0.095 Uiso 1 1 calc R . .
C53 C 1.4612(13) 0.4609(5) 1.0397(8) 0.061(4) Uani 1 1 d . . .
H53 H 1.4342 0.4346 1.0686 0.073 Uiso 1 1 calc R . .
C54 C 1.5776(14) 0.4644(7) 1.0351(10) 0.082(5) Uani 1 1 d . . .
H54 H 1.6312 0.4395 1.0577 0.099 Uiso 1 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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O10 U1 O9 177.1(3) . . ?
O10 U1 O1 94.5(3) . . ?
O9 U1 O1 86.7(3) . . ?
O10 U1 O3 94.5(2) . . ?
O9 U1 O3 86.4(3) . . ?
O1 U1 O3 136.4(2) . . ?
O10 U1 O13 87.6(2) . . ?
O9 U1 O13 89.9(3) . . ?
O1 U1 O13 82.6(3) . . ?
O3 U1 O13 140.3(3) . . ?
O10 U1 O14 83.2(2) . . ?
O9 U1 O14 94.5(3) . . ?
O1 U1 O14 149.8(2) . . ?
O3 U1 O14 73.6(2) . . ?
O13 U1 O14 67.2(3) . . ?
O10 U1 O2 75.9(2) . . ?
O9 U1 O2 107.0(2) . . ?
O1 U1 O2 70.9(2) . . ?
O3 U1 O2 70.2(2) . . ?
O13 U1 O2 147.3(2) . . ?
O14 U1 O2 136.2(2) . . ?
O10 U1 U2 72.99(18) . . ?
O9 U1 U2 104.13(19) . . ?
O1 U1 U2 112.50(17) . . ?
O3 U1 U2 110.90(16) . . ?
O13 U1 U2 32.70(18) . . ?
O14 U1 U2 38.07(17) . . ?
O2 U1 U2 148.87(14) . . ?
O12 U2 O11 177.2(3) . . ?
O12 U2 O7 95.2(3) . . ?
O11 U2 O7 87.0(3) . . ?
O12 U2 O5 93.5(3) . . ?
O11 U2 O5 86.1(3) . . ?
O7 U2 O5 135.9(2) . . ?
O12 U2 O13 87.6(3) . . ?
O11 U2 O13 91.0(3) . . ?
O7 U2 O13 82.3(3) . . ?
O5 U2 O13 141.3(3) . . ?
O12 U2 O14 87.0(3) . . ?
O11 U2 O14 90.2(3) . . ?
O7 U2 O14 149.1(2) . . ?
O5 U2 O14 74.4(2) . . ?
O13 U2 O14 67.0(3) . . ?
O12 U2 O6 74.5(2) . . ?
O11 U2 O6 108.0(2) . . ?
O7 U2 O6 70.7(2) . . ?
O5 U2 O6 70.3(2) . . ?
O13 U2 O6 145.6(2) . . ?
O14 U2 O6 138.6(2) . . ?
O12 U2 U1 75.1(2) . . ?
O11 U2 U1 102.4(2) . . ?
O7 U2 U1 113.15(17) . . ?
O5 U2 U1 110.89(15) . . ?
O13 U2 U1 32.60(18) . . ?
O14 U2 U1 37.91(16) . . ?
O6 U2 U1 149.56(14) . . ?
C1 O1 U1 122.0(6) . . ?
C8 O2 C9 113.2(7) . . ?
C8 O2 U1 119.4(6) . . ?
C9 O2 U1 119.2(5) . . ?
C11 O3 U1 129.6(6) . . ?
C18 O4 C17 112.2(7) . . ?
C20 O5 U2 125.9(6) . . ?
C26 O6 C27 112.0(7) . . ?
C26 O6 U2 120.1(5) . . ?
C27 O6 U2 117.7(5) . . ?
C29 O7 U2 127.6(6) . . ?
C36 O8 C35 111.7(7) . . ?
C36 O8 N1 120.5(5) . . ?
C35 O8 N1 127.5(5) . . ?
U1 O10 N1 134.0(3) . . ?
U2 O12 N1 137.9(4) . . ?
U1 O13 U2 114.7(3) . . ?
U1 O13 N2 117.2(3) . . ?
U2 O13 N2 120.4(3) . . ?
U1 O14 U2 104.0(3) . . ?
U1 O14 N3 119.5(3) . . ?
U2 O14 N3 110.8(3) . . ?
O1 C1 C6 118.6(9) . . ?
O1 C1 C2 119.9(8) . . ?
C6 C1 C2 121.4(9) . . ?
C3 C2 C1 118.8(9) . . ?
C3 C2 C36 119.7(10) . . ?
C1 C2 C36 121.5(9) . . ?
C2 C3 C4 121.9(10) . . ?
C5 C4 C3 117.0(9) . . ?
C5 C4 C7 122.3(9) . . ?
C3 C4 C7 120.8(10) . . ?
C4 C5 C6 123.7(9) . . ?
C1 C6 C5 117.2(9) . . ?
C1 C6 C8 119.4(9) . . ?
C5 C6 C8 123.4(9) . . ?
O2 C8 C6 110.9(8) . . ?
O2 C9 C10 110.4(7) . . ?
C15 C10 C11 118.3(9) . . ?
C15 C10 C9 122.4(8) . . ?
C11 C10 C9 119.3(9) . . ?
O3 C11 C12 123.9(8) . . ?
O3 C11 C10 116.6(9) . . ?
C12 C11 C10 119.5(9) . . ?
C13 C12 C11 119.4(8) . . ?
C13 C12 C17 121.2(9) . . ?
C11 C12 C17 119.4(8) . . ?
C12 C13 C14 122.6(10) . . ?
C15 C14 C13 117.5(9) . . ?
C15 C14 C16 121.8(9) . . ?
C13 C14 C16 120.6(10) . . ?
C14 C15 C10 122.6(9) . . ?
O4 C17 C12 109.9(7) . . ?
O4 C18 C19 111.3(8) . . ?
C24 C19 C20 119.1(9) . . ?
C24 C19 C18 120.9(10) . . ?
C20 C19 C18 119.9(9) . . ?
O5 C20 C21 119.2(9) . . ?
O5 C20 C19 122.7(8) . . ?
C21 C20 C19 117.9(9) . . ?
C22 C21 C20 120.5(9) . . ?
C22 C21 C26 120.2(8) . . ?
C20 C21 C26 119.1(9) . . ?
C21 C22 C23 122.0(8) . . ?
C24 C23 C22 115.9(9) . . ?
C24 C23 C25 122.1(10) . . ?
C22 C23 C25 122.0(9) . . ?
C19 C24 C23 124.5(10) . . ?
O6 C26 C21 110.1(7) . . ?
O6 C27 C28 109.1(7) . . ?
C33 C28 C29 119.6(9) . . ?
C33 C28 C27 120.9(8) . . ?
C29 C28 C27 119.5(9) . . ?
O7 C29 C28 117.8(9) . . ?
O7 C29 C30 124.1(8) . . ?
C28 C29 C30 118.1(9) . . ?
C31 C30 C29 119.6(9) . . ?
C31 C30 C35 122.0(9) . . ?
C29 C30 C35 118.4(9) . . ?
C30 C31 C32 123.3(10) . . ?
C33 C32 C31 117.9(9) . . ?
C33 C32 C34 121.3(9) . . ?
C31 C32 C34 120.7(9) . . ?
C32 C33 C28 121.5(9) . . ?
O8 C35 C30 108.6(7) . . ?
O8 C36 C2 109.3(7) . . ?
C37 N1 C41 122.7(9) . . ?
C37 N1 O8 111.2(7) . . ?
C41 N1 O8 118.2(7) . . ?
C37 N1 O12 84.5(6) . . ?
C41 N1 O12 122.8(8) . . ?
O8 N1 O12 88.2(3) . . ?
C37 N1 O10 137.3(8) . . ?
C41 N1 O10 72.6(6) . . ?
O8 N1 O10 88.3(3) . . ?
O12 N1 O10 57.5(2) . . ?
N1 C37 C38 120.9(9) . . ?
C37 C38 C39 117.5(10) . . ?
C38 C39 C40 120.8(10) . . ?
C41 C40 C39 118.7(10) . . ?
N1 C41 C40 119.3(10) . . ?
C42 N2 C46 120.6(9) . . ?
C42 N2 O13 117.8(7) . . ?
C46 N2 O13 117.6(7) . . ?
N2 C42 C43 121.2(10) . . ?
C44 C43 C42 120.0(10) . . ?
C45 C44 C43 117.7(10) . . ?
C44 C45 C46 120.2(10) . . ?
N2 C46 C45 120.2(10) . . ?
C47 N3 C51 118.8(9) . . ?
C47 N3 O14 111.2(7) . . ?
C51 N3 O14 128.9(7) . . ?
N3 C47 C48 123.1(10) . . ?
C49 C48 C47 118.9(11) . . ?
C48 C49 C50 118.7(11) . . ?
C51 C50 C49 118.9(11) . . ?
N3 C51 C50 121.5(11) . . ?
C53 C52 C54 120.1(15) . 3_867 ?
C52 C53 C54 121.2(15) . . ?
C53 C54 C52 118.5(14) . 3_867 ?
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 O10 1.774(6) . ?
U1 O9 1.795(6) . ?
U1 O1 2.245(7) . ?
U1 O3 2.256(7) . ?
U1 O13 2.334(7) . ?
U1 O14 2.492(7) . ?
U1 O2 2.661(6) . ?
U1 U2 3.9359(4) . ?
U2 O12 1.789(6) . ?
U2 O11 1.801(6) . ?
U2 O7 2.221(7) . ?
U2 O5 2.260(7) . ?
U2 O13 2.340(7) . ?
U2 O14 2.502(7) . ?
U2 O6 2.685(6) . ?
O1 C1 1.368(11) . ?
O2 C8 1.447(12) . ?
O2 C9 1.459(11) . ?
O3 C11 1.356(12) . ?
O4 C18 1.444(11) . ?
O4 C17 1.466(11) . ?
O5 C20 1.319(11) . ?
O6 C26 1.464(11) . ?
O6 C27 1.474(11) . ?
O7 C29 1.334(11) . ?
O8 C36 1.446(11) . ?
O8 C35 1.464(10) . ?
O8 N1 2.802(11) . ?
O10 N1 3.191(11) . ?
O12 N1 2.944(11) . ?
O13 N2 2.709(11) . ?
O14 N3 2.635(11) . ?
C1 C6 1.393(13) . ?
C1 C2 1.415(15) . ?
C2 C3 1.379(14) . ?
C2 C36 1.522(13) . ?
C3 C4 1.416(13) . ?
C4 C5 1.382(14) . ?
C4 C7 1.499(13) . ?
C5 C6 1.406(13) . ?
C6 C8 1.478(14) . ?
C9 C10 1.483(13) . ?
C10 C15 1.382(13) . ?
C10 C11 1.432(13) . ?
C11 C12 1.391(14) . ?
C12 C13 1.375(13) . ?
C12 C17 1.500(12) . ?
C13 C14 1.392(13) . ?
C14 C15 1.381(15) . ?
C14 C16 1.518(13) . ?
C18 C19 1.480(13) . ?
C19 C24 1.371(14) . ?
C19 C20 1.416(14) . ?
C20 C21 1.410(12) . ?
C21 C22 1.383(13) . ?
C21 C26 1.512(14) . ?
C22 C23 1.408(14) . ?
C23 C24 1.381(13) . ?
C23 C25 1.487(13) . ?
C27 C28 1.474(13) . ?
C28 C33 1.396(13) . ?
C28 C29 1.421(13) . ?
C29 C30 1.426(13) . ?
C30 C31 1.348(13) . ?
C30 C35 1.497(13) . ?
C31 C32 1.393(13) . ?
C32 C33 1.381(14) . ?
C32 C34 1.544(14) . ?
N1 C37 1.315(12) . ?
N1 C41 1.340(13) . ?
C37 C38 1.346(13) . ?
C38 C39 1.379(14) . ?
C39 C40 1.380(15) . ?
C40 C41 1.341(14) . ?
N2 C42 1.314(12) . ?
N2 C46 1.348(12) . ?
C42 C43 1.397(14) . ?
C43 C44 1.388(15) . ?
C44 C45 1.372(15) . ?
C45 C46 1.403(15) . ?
N3 C47 1.312(13) . ?
N3 C51 1.353(13) . ?
C47 C48 1.385(15) . ?
C48 C49 1.369(16) . ?
C49 C50 1.398(17) . ?
C50 C51 1.380(15) . ?
C52 C53 1.329(18) . ?
C52 C54 1.38(2) 3_867 ?
C53 C54 1.33(2) . ?
C54 C52 1.38(2) 3_867 ?
