#------------------------------------------------------------------------------
#$Date: 2019-09-17 18:41:57 +0300 (Tue, 17 Sep 2019) $
#$Revision: 218389 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/04/7200420.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_7200420
loop_
_publ_author_name
'Thuéry, Pierre'
_publ_section_title
;
 Two novel uranyl--organic frameworks with cyclohexane-1,3-dicarboxylate
 ligands
;
_journal_coden_ASTM              CRECF4
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              232
_journal_page_last               234
_journal_paper_doi               10.1039/b815481c
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C26 H48 O21 U2'
_chemical_formula_weight         1172.70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 93.096(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9445(3)
_cell_length_b                   22.9894(9)
_cell_length_c                   15.6684(7)
_cell_measurement_reflns_used    118808
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.20
_cell_volume                     3576.9(2)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 1999); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and seven ω scans with 2° steps (362 frames)'
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            118808
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    9.127
_exptl_absorpt_correction_T_max  0.578
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    2.178
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.944
_refine_diff_density_min         -1.442
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6764
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0464P)²+25.9292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                5772
_reflns_number_total             6764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B815481C.txt
_cod_data_source_block           2
_cod_depositor_comments
;
 Replaced the incorrect bibliographical reference to the original
 publication with a proper one.
 
 Antanas Vaitkus,
 2019-09-17 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7200420
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.77130(3) 0.838950(13) 0.362933(19) 0.03083(10) Uani 1 1 d . . .
U2 U 0.37599(3) 0.587056(12) 0.386878(18) 0.02553(9) Uani 1 1 d . . .
O1 O 0.7766(6) 0.8693(3) 0.4661(4) 0.0403(14) Uani 1 1 d . . .
O2 O 0.7663(6) 0.8096(3) 0.2589(4) 0.0418(14) Uani 1 1 d . . .
O3 O 0.5259(5) 0.5844(2) 0.3330(4) 0.0319(12) Uani 1 1 d . . .
O4 O 0.2247(6) 0.5942(2) 0.4386(4) 0.0345(13) Uani 1 1 d . . .
O5 O 0.6319(6) 0.9198(2) 0.3063(4) 0.0400(14) Uani 1 1 d . . .
O6 O 0.5253(5) 0.8460(2) 0.3587(4) 0.0369(13) Uani 1 1 d . . .
O7 O 0.0201(6) 0.8461(3) 0.3620(4) 0.0427(15) Uani 1 1 d . . .
O8 O -0.0974(6) 0.9209(3) 0.3144(5) 0.058(2) Uani 1 1 d . . .
O9 O 0.6625(5) 0.7481(2) 0.4098(4) 0.0390(14) Uani 1 1 d . . .
O10 O 0.8840(6) 0.7505(3) 0.4177(4) 0.0410(14) Uani 1 1 d . . .
O11 O 0.5095(6) 0.5868(2) 0.5141(4) 0.0354(13) Uani 1 1 d . . .
O12 O 0.6066(6) 0.5108(2) 0.5766(4) 0.0370(13) Uani 1 1 d . . .
O13 O 0.4162(5) 0.6899(2) 0.4199(4) 0.0331(12) Uani 1 1 d . . .
H13A H 0.4873 0.7132 0.4161 0.040 Uiso 1 1 d R . .
H13B H 0.3451 0.7197 0.4165 0.040 Uiso 1 1 d R . .
O14 O 0.2856(5) 0.6430(2) 0.2685(3) 0.0332(12) Uani 1 1 d . . .
H14A H 0.3430 0.6586 0.2354 0.040 Uiso 1 1 d R . .
H14B H 0.2077 0.6430 0.2465 0.040 Uiso 1 1 d R . .
O15 O 0.2639(6) 0.5256(2) 0.2736(4) 0.0390(14) Uani 1 1 d . . .
H15A H 0.2191 0.5404 0.2346 0.047 Uiso 1 1 d R . .
H15B H 0.2900 0.4891 0.2635 0.047 Uiso 1 1 d R . .
O16 O 0.4727(8) 0.6912(4) 0.1719(5) 0.079(2) Uani 1 1 d . . .
O17 O 0.3513(11) 0.6026(4) 0.0665(6) 0.062(2) Uani 1 1 d . . .
O18 O 0.1146(10) 0.5654(4) 0.1341(6) 0.085(3) Uani 1 1 d . . .
O19 O 0.0331(9) 0.6717(5) 0.2077(6) 0.090(3) Uani 1 1 d . . .
O20 O 0.2201(17) 0.7570(6) 0.1900(9) 0.057(4) Uani 1 1 d . . .
O21 O 0.1862(7) 0.7521(3) 0.4233(5) 0.0584(19) Uani 1 1 d . . .
H21A H 0.1776 0.7891 0.4066 0.070 Uiso 1 1 d R . .
H21B H 0.0928 0.7419 0.4324 0.070 Uiso 1 1 d R . .
C1 C 0.3945(10) 0.9271(5) 0.3073(8) 0.063(3) Uani 1 1 d D . .
H1 H 0.3993 0.9594 0.3482 0.076 Uiso 1 1 calc R . .
C2 C 0.2704(8) 0.8939(4) 0.3290(7) 0.047(2) Uani 1 1 d . . .
H2A H 0.2788 0.8823 0.3886 0.057 Uiso 1 1 calc R . .
H2B H 0.2639 0.8588 0.2946 0.057 Uiso 1 1 calc R . .
C3 C 0.1421(11) 0.9293(6) 0.3137(8) 0.072(3) Uani 1 1 d D . .
H3 H 0.1478 0.9599 0.3573 0.087 Uiso 1 1 calc R . .
C4 C 0.1343(14) 0.9607(7) 0.2311(9) 0.088(4) Uani 1 1 d D . .
H4A H 0.0570 0.9865 0.2293 0.106 Uiso 1 1 calc R . .
H4B H 0.1207 0.9328 0.1850 0.106 Uiso 1 1 calc R . .
C5 C 0.2578(12) 0.9955(6) 0.2169(10) 0.083(4) Uani 1 1 d . . .
H5A H 0.2675 1.0259 0.2597 0.099 Uiso 1 1 calc R . .
H5B H 0.2495 1.0138 0.1611 0.099 Uiso 1 1 calc R . .
C6 C 0.3840(13) 0.9558(7) 0.2224(8) 0.089(4) Uani 1 1 d D . .
H6A H 0.3769 0.9266 0.1777 0.106 Uiso 1 1 calc R . .
H6B H 0.4641 0.9788 0.2145 0.106 Uiso 1 1 calc R . .
C7 C 0.5224(9) 0.8955(4) 0.3238(6) 0.041(2) Uani 1 1 d . . .
C8 C 0.0160(9) 0.8970(4) 0.3297(7) 0.052(3) Uani 1 1 d . . .
C9 C 0.7761(8) 0.6607(3) 0.4587(5) 0.0339(18) Uani 1 1 d . . .
H9 H 0.7125 0.6381 0.4220 0.041 Uiso 1 1 calc R . .
C10 C 0.7242(9) 0.6616(4) 0.5485(6) 0.0380(19) Uani 1 1 d . . .
H10A H 0.6336 0.6774 0.5460 0.046 Uiso 1 1 calc R . .
H10B H 0.7808 0.6870 0.5844 0.046 Uiso 1 1 calc R . .
C11 C 0.7226(9) 0.6007(4) 0.5888(6) 0.039(2) Uani 1 1 d . . .
H11 H 0.7099 0.6068 0.6497 0.047 Uiso 1 1 calc R . .
C12 C 0.8600(10) 0.5721(4) 0.5838(8) 0.062(3) Uani 1 1 d . . .
H12A H 0.9252 0.5932 0.6203 0.075 Uiso 1 1 calc R . .
H12B H 0.8554 0.5327 0.6053 0.075 Uiso 1 1 calc R . .
C13 C 0.9076(10) 0.5708(4) 0.4942(9) 0.063(3) Uani 1 1 d . . .
H13C H 0.8468 0.5470 0.4586 0.076 Uiso 1 1 calc R . .
H13D H 0.9963 0.5532 0.4948 0.076 Uiso 1 1 calc R . .
C14 C 0.9138(9) 0.6320(4) 0.4561(7) 0.050(3) Uani 1 1 d . . .
H14C H 0.9803 0.6551 0.4886 0.061 Uiso 1 1 calc R . .
H14D H 0.9403 0.6298 0.3976 0.061 Uiso 1 1 calc R . .
C15 C 0.7746(8) 0.7222(4) 0.4269(6) 0.038(2) Uani 1 1 d . . .
C16 C 0.6049(8) 0.5636(3) 0.5557(5) 0.0318(17) Uani 1 1 d . . .
C17 C 0.5248(16) 0.6725(9) 0.0954(10) 0.105(5) Uani 1 1 d . . .
H17A H 0.6217 0.6778 0.0976 0.126 Uiso 1 1 calc R . .
H17B H 0.4859 0.6950 0.0478 0.126 Uiso 1 1 calc R . .
C18 C 0.4899(17) 0.6082(9) 0.0835(12) 0.091(6) Uani 1 1 d . . .
H18A H 0.5377 0.5923 0.0364 0.109 Uiso 1 1 calc R . .
H18B H 0.5170 0.5867 0.1349 0.109 Uiso 1 1 calc R . .
C19 C 0.2939(17) 0.5439(6) 0.0612(8) 0.093(5) Uani 1 1 d D . .
H19A H 0.3249 0.5211 0.1105 0.112 Uiso 1 1 calc R . .
H19B H 0.3213 0.5244 0.0100 0.112 Uiso 1 1 calc R . .
C20 C 0.1427(17) 0.5501(9) 0.0586(12) 0.088(6) Uani 1 1 d D . .
H20A H 0.1128 0.5794 0.0172 0.105 Uiso 1 1 calc R . .
H20B H 0.0995 0.5135 0.0433 0.105 Uiso 1 1 calc R . .
C21 C -0.0247(16) 0.5924(7) 0.1422(13) 0.122(6) Uani 1 1 d D . .
H21C H -0.0894 0.5732 0.1031 0.146 Uiso 1 1 calc R . .
H21D H -0.0533 0.5868 0.1999 0.146 Uiso 1 1 calc R . .
C22 C -0.0212(18) 0.6566(7) 0.1222(12) 0.096(7) Uani 1 1 d D . .
H22A H 0.0393 0.6661 0.0777 0.115 Uiso 1 1 calc R . .
H22B H -0.1098 0.6729 0.1089 0.115 Uiso 1 1 calc R . .
C23 C -0.018(3) 0.7251(10) 0.2373(15) 0.102(12) Uani 1 1 d D . .
H23A H 0.0054 0.7331 0.2970 0.122 Uiso 1 1 calc R . .
H23B H -0.1142 0.7302 0.2247 0.122 Uiso 1 1 calc R . .
C24 C 0.0685(13) 0.7562(7) 0.1762(10) 0.083(5) Uani 1 1 d D . .
H24A H 0.0389 0.7964 0.1739 0.099 Uiso 1 1 calc R . .
H24B H 0.0480 0.7398 0.1200 0.099 Uiso 1 1 calc R . .
C25 C 0.3050(14) 0.7753(8) 0.1610(11) 0.095(8) Uani 1 1 d D . .
H25A H 0.3010 0.8166 0.1738 0.114 Uiso 1 1 calc R . .
H25B H 0.2841 0.7720 0.1000 0.114 Uiso 1 1 calc R . .
C26 C 0.4502(14) 0.7599(7) 0.1726(11) 0.093(5) Uani 1 1 d D . .
H26A H 0.4865 0.7757 0.2265 0.112 Uiso 1 1 calc R . .
H26B H 0.4989 0.7775 0.1272 0.112 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'
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
O1 U1 O2 179.2(3) . . ?
O1 U1 O8 89.5(3) . 1_655 ?
O2 U1 O8 89.8(3) . 1_655 ?
O1 U1 O6 88.8(2) . . ?
O2 U1 O6 91.3(2) . . ?
O8 U1 O6 119.44(19) 1_655 . ?
O1 U1 O10 91.0(2) . . ?
O2 U1 O10 89.7(2) . . ?
O8 U1 O10 120.50(19) 1_655 . ?
O6 U1 O10 120.05(18) . . ?
O1 U1 O5 91.2(2) . . ?
O2 U1 O5 88.2(2) . . ?
O8 U1 O5 66.67(19) 1_655 . ?
O6 U1 O5 52.86(18) . . ?
O10 U1 O5 172.54(19) . . ?
O1 U1 O7 89.9(2) . 1_655 ?
O2 U1 O7 89.9(3) . 1_655 ?
O8 U1 O7 52.8(2) 1_655 1_655 ?
O6 U1 O7 172.17(19) . 1_655 ?
O10 U1 O7 67.69(19) . 1_655 ?
O5 U1 O7 119.46(19) . 1_655 ?
O1 U1 O9 93.1(2) . . ?
O2 U1 O9 87.7(2) . . ?
O8 U1 O9 172.95(19) 1_655 . ?
O6 U1 O9 67.23(18) . . ?
O10 U1 O9 52.92(18) . . ?
O5 U1 O9 119.80(18) . . ?
O7 U1 O9 120.56(18) 1_655 . ?
O3 U2 O4 176.4(2) . . ?
O3 U2 O12 91.8(2) . 3_666 ?
O4 U2 O12 91.8(2) . 3_666 ?
O3 U2 O11 87.2(2) . . ?
O4 U2 O11 93.9(2) . . ?
O12 U2 O11 75.88(19) 3_666 . ?
O3 U2 O14 86.5(2) . . ?
O4 U2 O14 90.7(2) . . ?
O12 U2 O14 136.98(19) 3_666 . ?
O11 U2 O14 146.70(19) . . ?
O3 U2 O13 90.1(2) . . ?
O4 U2 O13 86.9(2) . . ?
O12 U2 O13 150.79(19) 3_666 . ?
O11 U2 O13 75.11(18) . . ?
O14 U2 O13 72.23(18) . . ?
O3 U2 O15 89.8(2) . . ?
O4 U2 O15 91.2(2) . . ?
O12 U2 O15 69.57(19) 3_666 . ?
O11 U2 O15 145.21(18) . . ?
O14 U2 O15 67.44(19) . . ?
O13 U2 O15 139.60(18) . . ?
C7 O5 U1 93.7(5) . . ?
C7 O6 U1 94.1(5) . . ?
C8 O7 U1 93.0(5) . 1_455 ?
C8 O8 U1 95.3(5) . 1_455 ?
C15 O9 U1 93.8(5) . . ?
C15 O10 U1 94.9(5) . . ?
C16 O11 U2 146.3(5) . . ?
C16 O12 U2 176.4(6) . 3_666 ?
U2 O13 H13A 133.3 . . ?
U2 O13 H13B 123.6 . . ?
H13A O13 H13B 98.5 . . ?
U2 O14 H14A 116.9 . . ?
U2 O14 H14B 128.6 . . ?
H14A O14 H14B 112.4 . . ?
U2 O15 H15A 120.5 . . ?
U2 O15 H15B 122.4 . . ?
H15A O15 H15B 114.3 . . ?
C17 O16 C26 111.7(11) . . ?
C18 O17 C19 118.3(13) . . ?
C20 O18 C21 115.7(13) . . ?
C23 O19 C22 112.6(14) . . ?
C25 O20 C24 138.6(18) . . ?
H21A O21 H21B 101.3 . . ?
C7 C1 C6 113.2(10) . . ?
C7 C1 C2 114.9(8) . . ?
C6 C1 C2 114.1(10) . . ?
C7 C1 H1 104.3 . . ?
C6 C1 H1 104.3 . . ?
C2 C1 H1 104.3 . . ?
C1 C2 C3 112.5(8) . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
C3 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 C8 112.7(10) . . ?
C4 C3 C2 113.8(10) . . ?
C8 C3 C2 114.3(9) . . ?
C4 C3 H3 105.0 . . ?
C8 C3 H3 105.0 . . ?
C2 C3 H3 105.0 . . ?
C3 C4 C5 112.7(11) . . ?
C3 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 C6 110.3(11) . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C6 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
C1 C6 C5 109.2(11) . . ?
C1 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C1 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
O6 C7 O5 119.4(8) . . ?
O6 C7 C1 121.2(8) . . ?
O5 C7 C1 119.3(8) . . ?
O8 C8 O7 118.9(8) . . ?
O8 C8 C3 120.0(8) . . ?
O7 C8 C3 121.0(8) . . ?
C15 C9 C14 113.1(7) . . ?
C15 C9 C10 107.2(7) . . ?
C14 C9 C10 112.4(8) . . ?
C15 C9 H9 108.0 . . ?
C14 C9 H9 108.0 . . ?
C10 C9 H9 108.0 . . ?
C9 C10 C11 112.2(7) . . ?
C9 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C16 C11 C12 114.7(8) . . ?
C16 C11 C10 113.4(7) . . ?
C12 C11 C10 110.1(7) . . ?
C16 C11 H11 106.0 . . ?
C12 C11 H11 106.0 . . ?
C10 C11 H11 106.0 . . ?
C13 C12 C11 112.6(8) . . ?
C13 C12 H12A 109.1 . . ?
C11 C12 H12A 109.1 . . ?
C13 C12 H12B 109.1 . . ?
C11 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 C14 111.4(9) . . ?
C12 C13 H13C 109.3 . . ?
C14 C13 H13C 109.3 . . ?
C12 C13 H13D 109.3 . . ?
C14 C13 H13D 109.3 . . ?
H13C C13 H13D 108.0 . . ?
C9 C14 C13 109.4(7) . . ?
C9 C14 H14C 109.8 . . ?
C13 C14 H14C 109.8 . . ?
C9 C14 H14D 109.8 . . ?
C13 C14 H14D 109.8 . . ?
H14C C14 H14D 108.2 . . ?
O9 C15 O10 118.3(7) . . ?
O9 C15 C9 120.2(7) . . ?
O10 C15 C9 121.5(7) . . ?
O11 C16 O12 123.4(8) . . ?
O11 C16 C11 119.4(7) . . ?
O12 C16 C11 117.1(7) . . ?
O16 C17 C18 108.0(12) . . ?
O16 C17 H17A 110.1 . . ?
C18 C17 H17A 110.1 . . ?
O16 C17 H17B 110.1 . . ?
C18 C17 H17B 110.1 . . ?
H17A C17 H17B 108.4 . . ?
O17 C18 C17 109.1(13) . . ?
O17 C18 H18A 109.9 . . ?
C17 C18 H18A 109.9 . . ?
O17 C18 H18B 109.9 . . ?
C17 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
O17 C19 C20 107.4(12) . . ?
O17 C19 H19A 110.2 . . ?
C20 C19 H19A 110.2 . . ?
O17 C19 H19B 110.2 . . ?
C20 C19 H19B 110.2 . . ?
H19A C19 H19B 108.5 . . ?
O18 C20 C19 105.6(13) . . ?
O18 C20 H20A 110.6 . . ?
C19 C20 H20A 110.6 . . ?
O18 C20 H20B 110.6 . . ?
C19 C20 H20B 110.6 . . ?
H20A C20 H20B 108.8 . . ?
C22 C21 O18 110.4(13) . . ?
C22 C21 H21C 109.6 . . ?
O18 C21 H21C 109.6 . . ?
C22 C21 H21D 109.6 . . ?
O18 C21 H21D 109.6 . . ?
H21C C21 H21D 108.1 . . ?
O19 C22 C21 93.1(14) . . ?
O19 C22 H22A 113.1 . . ?
C21 C22 H22A 113.1 . . ?
O19 C22 H22B 113.1 . . ?
C21 C22 H22B 113.1 . . ?
H22A C22 H22B 110.5 . . ?
O19 C23 C24 88.5(14) . . ?
O19 C23 H23A 113.9 . . ?
C24 C23 H23A 113.9 . . ?
O19 C23 H23B 113.9 . . ?
C24 C23 H23B 113.9 . . ?
H23A C23 H23B 111.1 . . ?
C23 C24 O20 121.2(18) . . ?
C23 C24 H24A 107.0 . . ?
O20 C24 H24A 107.0 . . ?
C23 C24 H24B 107.0 . . ?
O20 C24 H24B 107.0 . . ?
H24A C24 H24B 106.8 . . ?
O20 C25 C26 130(2) . . ?
O20 C25 H25A 104.9 . . ?
C26 C25 H25A 104.9 . . ?
O20 C25 H25B 104.9 . . ?
C26 C25 H25B 104.9 . . ?
H25A C25 H25B 105.8 . . ?
C25 C26 O16 111.7(11) . . ?
C25 C26 H26A 109.3 . . ?
O16 C26 H26A 109.3 . . ?
C25 C26 H26B 109.3 . . ?
O16 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
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 O1 1.759(6) . ?
U1 O2 1.762(6) . ?
U1 O8 2.436(6) 1_655 ?
U1 O6 2.449(5) . ?
U1 O10 2.455(5) . ?
U1 O5 2.455(5) . ?
U1 O7 2.480(6) 1_655 ?
U1 O9 2.481(5) . ?
U2 O3 1.754(5) . ?
U2 O4 1.755(5) . ?
U2 O12 2.325(5) 3_666 ?
U2 O11 2.335(5) . ?
U2 O14 2.392(5) . ?
U2 O13 2.449(5) . ?
U2 O15 2.484(5) . ?
O5 C7 1.266(10) . ?
O6 C7 1.262(10) . ?
O7 C8 1.274(10) . ?
O7 U1 2.480(6) 1_455 ?
O8 C8 1.266(11) . ?
O8 U1 2.436(6) 1_455 ?
O9 C15 1.280(10) . ?
O10 C15 1.282(10) . ?
O11 C16 1.242(10) . ?
O12 C16 1.258(9) . ?
O12 U2 2.325(5) 3_666 ?
O13 H13A 0.8917 . ?
O13 H13B 0.9841 . ?
O14 H14A 0.8684 . ?
O14 H14B 0.8311 . ?
O15 H15A 0.8107 . ?
O15 H15B 0.8963 . ?
O16 C17 1.399(16) . ?
O16 C26 1.595(18) . ?
O17 C18 1.40(2) . ?
O17 C19 1.466(17) . ?
O18 C20 1.28(2) . ?
O18 C21 1.530(19) . ?
O19 C23 1.42(2) . ?
O19 C22 1.459(19) . ?
O20 C25 1.067(19) . ?
O20 C24 1.511(19) . ?
O21 H21A 0.8925 . ?
O21 H21B 0.9758 . ?
C1 C7 1.475(13) . ?
C1 C6 1.483(9) . ?
C1 C2 1.506(13) . ?
C1 H1 0.9800 . ?
C2 C3 1.522(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.480(19) . ?
C3 C8 1.491(14) . ?
C3 H3 0.9800 . ?
C4 C5 1.492(17) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.551(18) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C9 C15 1.500(11) . ?
C9 C14 1.522(11) . ?
C9 C10 1.524(12) . ?
C9 H9 0.9800 . ?
C10 C11 1.535(11) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.518(12) . ?
C11 C12 1.522(14) . ?
C11 H11 0.9800 . ?
C12 C13 1.506(17) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.531(13) . ?
C13 H13C 0.9700 . ?
C13 H13D 0.9700 . ?
C14 H14C 0.9700 . ?
C14 H14D 0.9700 . ?
C17 C18 1.53(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.508(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.51(2) . ?
C21 H21C 0.9700 . ?
C21 H21D 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.50(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.489(10) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O13 H13A O9 0.89 1.93 2.804(8) 167.7 .
O13 H13B O21 0.98 1.76 2.700(8) 159.8 .
O14 H14A O16 0.87 1.83 2.700(9) 176.0 .
O14 H14B O19 0.83 1.92 2.718(10) 159.3 .
O15 H15A O18 0.81 1.93 2.733(10) 172.2 .
O15 H15B O5 0.90 2.11 2.951(8) 156.9 2_645
O21 H21A O7 0.89 2.13 2.854(9) 137.6 .
O21 H21B O10 0.98 2.09 3.003(9) 155.6 1_455
