#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:19:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179624 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/88/4508833.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_4508833
loop_
_publ_author_name
'Borkowski, Lauren A.'
'Cahill, Christopher L.'
_publ_section_title
;
 Crystal Engineering with the Uranyl Cation I. Aliphatic Carboxylate
 Coordination Polymers:  Synthesis, Crystal Structures, and
 Fluorescent Properties
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2241
_journal_paper_doi               10.1021/cg060329h
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C20 H32 O12 U2, C10 H16 O6 U'
_chemical_formula_sum            'C30 H48 O18 U3'
_chemical_formula_weight         1410.77
_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                94.875(3)
_cell_angle_beta                 101.270(3)
_cell_angle_gamma                94.909(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4982(12)
_cell_length_b                   14.0112(19)
_cell_length_c                   15.3757(19)
_cell_measurement_temperature    100(2)
_cell_volume                     1988.5(4)
_computing_cell_refinement       'SAINTPLUS (Bruker AXS, 2005)'
_computing_data_collection       'APEX II (Bruker AXS, 2005)'
_computing_data_reduction        'SAINTPLUS (Bruker AXS, 2005)'
_computing_publication_material  'WINGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 2004)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'phi and omega 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  0.0987
_diffrn_reflns_av_sigmaI/netI    0.0885
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30139
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    12.256
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.641
_refine_diff_density_min         -3.115
_refine_diff_density_rms         0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.781
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         6998
_refine_ls_number_restraints     3184
_refine_ls_restrained_S_all      1.492
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0957
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0020P)²+100.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2419
_refine_ls_wR_factor_ref         0.2524
_reflns_number_gt                4551
_reflns_number_total             6998
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg060329hsup1.cif
_cod_data_source_block           4
_cod_database_code               4508833
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 1.22405(11) 0.99254(9) 0.01917(7) 0.0361(3) Uani 1 1 d U . .
O3 O 1.3113(17) 0.9596(17) -0.1112(11) 0.053(5) Uani 1 1 d DU . .
C1 C 1.4250(18) 0.972(2) -0.1418(12) 0.040(6) Uani 1 1 d DU . .
C2 C 1.421(3) 0.9317(17) -0.2358(12) 0.039(6) Uani 1 1 d DU . .
H2A H 1.4900 0.8822 -0.2339 0.047 Uiso 1 1 calc R . .
H2B H 1.3237 0.8986 -0.2606 0.047 Uiso 1 1 calc R . .
C3 C 1.456(3) 1.0010(17) -0.2992(11) 0.039(6) Uani 1 1 d DU . .
H3A H 1.5516 1.0373 -0.2732 0.047 Uiso 1 1 calc R . .
H3B H 1.3838 1.0479 -0.3051 0.047 Uiso 1 1 calc R . .
C4 C 1.461(3) 0.9559(17) -0.3902(10) 0.045(6) Uani 1 1 d DU . .
H4A H 1.5319 0.9080 -0.3839 0.053 Uiso 1 1 calc R . .
H4B H 1.3650 0.9204 -0.4162 0.053 Uiso 1 1 calc R . .
C5 C 1.498(4) 1.0232(13) -0.4547(8) 0.049(7) Uani 1 1 d DU . .
H5A H 1.5935 1.0589 -0.4288 0.059 Uiso 1 1 calc R . .
H5B H 1.4264 1.0709 -0.4615 0.059 Uiso 1 1 calc R . .
O6 O 1.2043(18) 1.0063(17) 0.1747(12) 0.053(5) Uani 1 1 d DU A .
C6 C 1.0700(19) 1.008(2) 0.1633(11) 0.048(6) Uani 1 1 d DU . .
C7 C 1.002(3) 1.017(8) 0.2435(15) 0.057(8) Uani 0.61(7) 1 d PDU A 1
H7A H 0.9430 1.0713 0.2396 0.069 Uiso 0.61(7) 1 calc PR A 1
H7B H 0.9376 0.9573 0.2433 0.069 Uiso 0.61(7) 1 calc PR A 1
C8 C 1.112(4) 1.032(6) 0.3293(14) 0.074(10) Uani 0.61(7) 1 d PDU A 1
H8A H 1.1526 0.9705 0.3408 0.088 Uiso 0.61(7) 1 calc PR A 1
H8B H 1.1912 1.0796 0.3230 0.088 Uiso 0.61(7) 1 calc PR A 1
C9 C 1.051(7) 1.066(3) 0.407(2) 0.085(11) Uani 0.61(7) 1 d PDU A 1
H9A H 0.9768 1.1096 0.3874 0.102 Uiso 0.61(7) 1 calc PR A 1
H9B H 1.1293 1.1046 0.4519 0.102 Uiso 0.61(7) 1 calc PR A 1
C10 C 0.986(7) 0.988(3) 0.4503(7) 0.098(13) Uani 0.61(7) 1 d PDU . 1
H10A H 1.0275 0.9270 0.4364 0.118 Uiso 0.61(7) 1 calc PR A 1
H10B H 0.8805 0.9773 0.4264 0.118 Uiso 0.61(7) 1 calc PR A 1
C7A C 0.998(4) 1.008(10) 0.241(2) 0.059(9) Uani 0.39(7) 1 d PDU A 2
H7C H 0.9120 1.0437 0.2288 0.071 Uiso 0.39(7) 1 calc PR A 2
H7D H 0.9639 0.9406 0.2481 0.071 Uiso 0.39(7) 1 calc PR A 2
C8A C 1.091(7) 1.051(8) 0.328(2) 0.070(10) Uani 0.39(7) 1 d PDU A 2
H8C H 1.1654 1.0080 0.3473 0.084 Uiso 0.39(7) 1 calc PR A 2
H8D H 1.1417 1.1133 0.3182 0.084 Uiso 0.39(7) 1 calc PR A 2
C9A C 1.009(10) 1.069(4) 0.400(3) 0.084(11) Uani 0.39(7) 1 d PDU A 2
H9C H 1.0167 1.1396 0.4173 0.101 Uiso 0.39(7) 1 calc PR A 2
H9D H 0.9063 1.0467 0.3768 0.101 Uiso 0.39(7) 1 calc PR A 2
C10A C 1.062(3) 1.021(8) 0.481(4) 0.094(13) Uani 0.39(7) 1 d PDU . 2
H10C H 1.1249 1.0680 0.5271 0.113 Uiso 0.39(7) 1 calc PR A 2
H10D H 1.1197 0.9688 0.4660 0.113 Uiso 0.39(7) 1 calc PR A 2
O1 O 1.251(2) 1.1157(15) 0.0309(14) 0.049(4) Uani 1 1 d U . .
O2 O 1.195(2) 0.8639(16) 0.0169(16) 0.063(5) Uani 1 1 d U . .
O5 O 1.0018(17) 0.9938(16) -0.0854(10) 0.042(5) Uani 1 1 d U . .
O4 O 1.4565(18) 0.9911(19) 0.0941(11) 0.062(6) Uani 1 1 d U . .
U2 U 1.35982(11) 1.36376(10) 0.27182(8) 0.0423(3) Uani 1 1 d U . .
O21 O 1.336(3) 1.2453(19) 0.2589(17) 0.077(5) Uani 1 1 d U . .
O22 O 1.381(3) 1.4867(19) 0.2806(17) 0.074(5) Uani 1 1 d U . .
O23 O 1.0925(19) 1.3652(15) 0.2036(10) 0.045(4) Uani 1 1 d DU . .
C31 C 1.1164(19) 1.364(3) 0.1257(12) 0.054(5) Uani 1 1 d DU . .
C32 C 0.994(3) 1.359(4) 0.0474(13) 0.057(7) Uani 0.80(4) 1 d PDU . 1
H32A H 0.9469 1.4190 0.0511 0.069 Uiso 0.80(4) 1 calc PR . 1
H32B H 0.9224 1.3048 0.0512 0.069 Uiso 0.80(4) 1 calc PR . 1
C33 C 1.036(3) 1.346(4) -0.0416(13) 0.066(9) Uani 0.80(4) 1 d PDU . 1
H33A H 1.0806 1.2850 -0.0464 0.079 Uiso 0.80(4) 1 calc PR . 1
H33B H 1.1085 1.3993 -0.0455 0.079 Uiso 0.80(4) 1 calc PR . 1
C34 C 0.910(4) 1.343(4) -0.1182(14) 0.077(11) Uani 0.80(4) 1 d PDU . 1
H34A H 0.8238 1.3113 -0.1017 0.092 Uiso 0.80(4) 1 calc PR . 1
H34B H 0.8916 1.4103 -0.1283 0.092 Uiso 0.80(4) 1 calc PR . 1
C35 C 0.931(4) 1.293(4) -0.2029(15) 0.076(11) Uani 0.80(4) 1 d PDU . 1
H35A H 0.9439 1.2247 -0.1935 0.091 Uiso 0.80(4) 1 calc PR . 1
H35B H 1.0217 1.3220 -0.2169 0.091 Uiso 0.80(4) 1 calc PR . 1
C32A C 0.994(7) 1.371(11) 0.050(2) 0.058(10) Uani 0.20(4) 1 d PDU . 2
H32C H 0.9032 1.3441 0.0656 0.070 Uiso 0.20(4) 1 calc PR . 2
H32D H 0.9857 1.4395 0.0417 0.070 Uiso 0.20(4) 1 calc PR . 2
C33A C 1.007(11) 1.319(16) -0.037(4) 0.067(11) Uani 0.20(4) 1 d PDU . 2
H33C H 1.0225 1.2515 -0.0281 0.080 Uiso 0.20(4) 1 calc PR . 2
H33D H 1.0927 1.3493 -0.0556 0.080 Uiso 0.20(4) 1 calc PR . 2
C34A C 0.878(18) 1.320(13) -0.110(6) 0.072(12) Uani 0.20(4) 1 d PDU . 2
H34C H 0.7897 1.3113 -0.0854 0.087 Uiso 0.20(4) 1 calc PR . 2
H34D H 0.8809 1.3840 -0.1332 0.087 Uiso 0.20(4) 1 calc PR . 2
C35A C 0.868(15) 1.244(7) -0.186(4) 0.075(15) Uani 0.20(4) 1 d PDU . 2
H35C H 0.8422 1.1809 -0.1665 0.090 Uiso 0.20(4) 1 calc PR . 2
H35D H 0.9640 1.2433 -0.2019 0.090 Uiso 0.20(4) 1 calc PR . 2
O24 O 1.2442(19) 1.368(2) 0.1153(14) 0.067(6) Uani 1 1 d DU . .
O25 O 1.5300(19) 1.362(2) 0.4034(15) 0.084(8) Uani 1 1 d U . .
O34 O 1.546(2) 1.353(3) 0.2025(15) 0.114(10) Uani 1 1 d U . .
U3 U 0.93357(12) 1.36954(11) 0.30806(8) 0.0497(4) Uani 1 1 d U . .
O31 O 0.961(3) 1.492(2) 0.3263(17) 0.080(5) Uani 1 1 d U . .
O32 O 0.904(2) 1.2416(18) 0.2910(17) 0.069(5) Uani 1 1 d U . .
O33 O 1.2007(19) 1.3650(16) 0.3754(11) 0.047(4) Uani 1 1 d DU . .
O26 O 0.746(2) 1.381(3) 0.3775(14) 0.112(8) Uani 1 1 d DU . .
C40 C 0.6641(19) 1.377(3) 0.4320(15) 0.077(8) Uani 1 1 d DU . .
C39 C 0.728(4) 1.369(2) 0.5280(14) 0.066(8) Uani 0.80(4) 1 d PDU . 1
H42A H 0.8243 1.4066 0.5434 0.079 Uiso 0.80(4) 1 calc PR . 1
H42B H 0.6663 1.3993 0.5653 0.079 Uiso 0.80(4) 1 calc PR . 1
C38 C 0.743(4) 1.269(2) 0.5504(17) 0.077(10) Uani 0.80(4) 1 d PDU . 1
H43A H 0.6480 1.2391 0.5577 0.093 Uiso 0.80(4) 1 calc PR . 1
H43B H 0.7695 1.2310 0.4996 0.093 Uiso 0.80(4) 1 calc PR . 1
C37 C 0.852(4) 1.260(3) 0.6326(15) 0.074(10) Uani 0.80(4) 1 d PDU . 1
H44A H 0.9438 1.2968 0.6286 0.088 Uiso 0.80(4) 1 calc PR . 1
H44B H 0.8698 1.1915 0.6344 0.088 Uiso 0.80(4) 1 calc PR . 1
C36 C 0.812(4) 1.295(4) 0.7180(14) 0.075(11) Uani 0.80(4) 1 d PDU . 1
H45A H 0.7257 1.2534 0.7258 0.090 Uiso 0.80(4) 1 calc PR . 1
H45B H 0.7852 1.3612 0.7148 0.090 Uiso 0.80(4) 1 calc PR . 1
C39A C 0.727(7) 1.395(5) 0.5299(16) 0.069(11) Uani 0.20(4) 1 d PDU . 2
H42C H 0.8234 1.4306 0.5384 0.082 Uiso 0.20(4) 1 calc PR . 2
H42D H 0.6651 1.4362 0.5579 0.082 Uiso 0.20(4) 1 calc PR . 2
C38A C 0.74(2) 1.306(6) 0.577(3) 0.074(11) Uani 0.20(4) 1 d PDU . 2
H43C H 0.7939 1.2617 0.5460 0.089 Uiso 0.20(4) 1 calc PR . 2
H43D H 0.6425 1.2735 0.5742 0.089 Uiso 0.20(4) 1 calc PR . 2
C37A C 0.815(15) 1.325(11) 0.673(5) 0.073(13) Uani 0.20(4) 1 d PDU . 2
H44C H 0.9196 1.3198 0.6771 0.088 Uiso 0.20(4) 1 calc PR . 2
H44D H 0.8043 1.3918 0.6951 0.088 Uiso 0.20(4) 1 calc PR . 2
C36A C 0.760(12) 1.258(9) 0.732(3) 0.076(15) Uani 0.20(4) 1 d PDU . 2
H45C H 0.6749 1.2827 0.7505 0.091 Uiso 0.20(4) 1 calc PR . 2
H45D H 0.7282 1.1943 0.6974 0.091 Uiso 0.20(4) 1 calc PR . 2
O35 O 0.763(2) 1.378(2) 0.1799(14) 0.081(7) Uani 1 1 d DU . .
C50 C 0.630(2) 1.374(3) 0.1517(14) 0.078(8) Uani 1 1 d DU . .
C49 C 0.573(4) 1.392(3) 0.0574(16) 0.090(10) Uani 0.78(4) 1 d PDU . 1
H52A H 0.4949 1.4342 0.0561 0.108 Uiso 0.78(4) 1 calc PR . 1
H52B H 0.6516 1.4259 0.0343 0.108 Uiso 0.78(4) 1 calc PR . 1
C48 C 0.517(5) 1.301(3) -0.0025(17) 0.091(11) Uani 0.78(4) 1 d PDU . 1
H53A H 0.4461 1.2633 0.0239 0.109 Uiso 0.78(4) 1 calc PR . 1
H53B H 0.5974 1.2622 -0.0073 0.109 Uiso 0.78(4) 1 calc PR . 1
C47 C 0.446(6) 1.322(3) -0.0936(19) 0.107(12) Uani 0.78(4) 1 d PDU . 1
H54A H 0.3532 1.3486 -0.0900 0.128 Uiso 0.78(4) 1 calc PR . 1
H54B H 0.5081 1.3726 -0.1136 0.128 Uiso 0.78(4) 1 calc PR . 1
C46 C 0.416(5) 1.237(3) -0.1615(15) 0.115(15) Uani 0.78(4) 1 d PDU . 1
H55A H 0.3858 1.1798 -0.1336 0.139 Uiso 0.78(4) 1 calc PR . 1
H55B H 0.5069 1.2252 -0.1816 0.139 Uiso 0.78(4) 1 calc PR . 1
C49A C 0.570(7) 1.393(6) 0.058(2) 0.088(11) Uani 0.22(4) 1 d PDU . 2
H52C H 0.4655 1.3979 0.0517 0.105 Uiso 0.22(4) 1 calc PR . 2
H52D H 0.6155 1.4568 0.0484 0.105 Uiso 0.22(4) 1 calc PR . 2
C48A C 0.593(16) 1.320(11) -0.013(3) 0.097(12) Uani 0.22(4) 1 d PDU . 2
H53C H 0.5400 1.2578 -0.0067 0.116 Uiso 0.22(4) 1 calc PR . 2
H53D H 0.6967 1.3113 -0.0035 0.116 Uiso 0.22(4) 1 calc PR . 2
C47A C 0.544(13) 1.346(12) -0.105(2) 0.102(15) Uani 0.22(4) 1 d PDU . 2
H54C H 0.5184 1.4132 -0.1020 0.123 Uiso 0.22(4) 1 calc PR . 2
H54D H 0.6247 1.3435 -0.1371 0.123 Uiso 0.22(4) 1 calc PR . 2
C46A C 0.417(15) 1.282(11) -0.158(4) 0.108(16) Uani 0.22(4) 1 d PDU . 2
H55C H 0.3482 1.2681 -0.1192 0.129 Uiso 0.22(4) 1 calc PR . 2
H55D H 0.4502 1.2203 -0.1779 0.129 Uiso 0.22(4) 1 calc PR . 2
O36 O 1.051(2) 1.363(2) 0.4600(14) 0.078(6) Uani 1 1 d DU . .
C41 C 1.179(2) 1.356(3) 0.4526(12) 0.055(5) Uani 1 1 d DU . .
C42 C 1.293(2) 1.340(4) 0.5300(17) 0.057(7) Uani 0.78(4) 1 d PDU . 1
H62A H 1.3527 1.2914 0.5094 0.068 Uiso 0.78(4) 1 calc PR . 1
H62B H 1.3567 1.4006 0.5498 0.068 Uiso 0.78(4) 1 calc PR . 1
C43 C 1.240(3) 1.306(4) 0.6083(17) 0.056(8) Uani 0.78(4) 1 d PDU . 1
H63A H 1.1821 1.2430 0.5899 0.067 Uiso 0.78(4) 1 calc PR . 1
H63B H 1.1748 1.3522 0.6266 0.067 Uiso 0.78(4) 1 calc PR . 1
C44 C 1.356(3) 1.297(4) 0.6871(19) 0.064(9) Uani 0.78(4) 1 d PDU . 1
H64A H 1.4298 1.2592 0.6670 0.076 Uiso 0.78(4) 1 calc PR . 1
H64B H 1.4039 1.3617 0.7117 0.076 Uiso 0.78(4) 1 calc PR . 1
C45 C 1.303(4) 1.249(3) 0.7592(15) 0.069(11) Uani 0.78(4) 1 d PDU . 1
H65A H 1.2537 1.1845 0.7339 0.083 Uiso 0.78(4) 1 calc PR . 1
H65B H 1.2298 1.2870 0.7794 0.083 Uiso 0.78(4) 1 calc PR . 1
C42A C 1.295(4) 1.368(7) 0.536(3) 0.057(10) Uani 0.22(4) 1 d PDU . 2
H62C H 1.3900 1.3729 0.5180 0.068 Uiso 0.22(4) 1 calc PR . 2
H62D H 1.2881 1.4302 0.5700 0.068 Uiso 0.22(4) 1 calc PR . 2
C43A C 1.290(14) 1.290(8) 0.595(4) 0.061(10) Uani 0.22(4) 1 d PDU . 2
H63C H 1.3034 1.2287 0.5620 0.073 Uiso 0.22(4) 1 calc PR . 2
H63D H 1.1927 1.2825 0.6096 0.073 Uiso 0.22(4) 1 calc PR . 2
C44A C 1.400(10) 1.306(14) 0.680(5) 0.065(13) Uani 0.22(4) 1 d PDU . 2
H64C H 1.4556 1.2496 0.6853 0.078 Uiso 0.22(4) 1 calc PR . 2
H64D H 1.4685 1.3628 0.6769 0.078 Uiso 0.22(4) 1 calc PR . 2
C45A C 1.339(13) 1.323(13) 0.762(5) 0.066(13) Uani 0.22(4) 1 d PDU . 2
H65C H 1.3389 1.3929 0.7760 0.080 Uiso 0.22(4) 1 calc PR . 2
H65D H 1.2370 1.2940 0.7480 0.080 Uiso 0.22(4) 1 calc PR . 2
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
O1 U1 O2 175.0(10) . .
O1 U1 O4 88.5(9) . .
O2 U1 O4 90.3(10) . .
O1 U1 O3 99.9(9) . .
O2 U1 O3 84.9(9) . .
O4 U1 O3 86.4(6) . .
O1 U1 O5 91.3(9) . .
O2 U1 O5 90.8(9) . .
O4 U1 O5 168.4(5) . .
O3 U1 O5 82.3(6) . .
O1 U1 O6 86.2(9) . .
O2 U1 O6 88.8(9) . .
O4 U1 O6 76.5(6) . .
O3 U1 O6 161.7(6) . .
O5 U1 O6 115.1(5) . .
O1 U1 O5 88.0(8) . 2_775
O2 U1 O5 88.9(8) . 2_775
O4 U1 O5 127.7(6) . 2_775
O3 U1 O5 145.4(5) . 2_775
O5 U1 O5 63.8(6) . 2_775
O6 U1 O5 51.2(5) . 2_775
O1 U1 C6 87.5(9) . .
O2 U1 C6 88.0(10) . .
O4 U1 C6 102.0(5) . .
O3 U1 C6 169.1(7) . .
O5 U1 C6 89.6(5) . .
O6 U1 C6 25.5(3) . .
O5 U1 C6 25.7(3) 2_775 .
C1 O3 U1 141.0(14) . .
O4 C1 O3 122.4(18) 2_875 .
O4 C1 C2 118.9(18) 2_875 .
O3 C1 C2 118.3(16) . .
C3 C2 C1 117.3(17) . .
C3 C2 H2A 108.0 . .
C1 C2 H2A 108.0 . .
C3 C2 H2B 108.0 . .
C1 C2 H2B 108.0 . .
H2A C2 H2B 107.2 . .
C2 C3 C4 114.8(16) . .
C2 C3 H3A 108.6 . .
C4 C3 H3A 108.6 . .
C2 C3 H3B 108.6 . .
C4 C3 H3B 108.6 . .
H3A C3 H3B 107.5 . .
C5 C4 C3 116.1(17) . .
C5 C4 H4A 108.3 . .
C3 C4 H4A 108.3 . .
C5 C4 H4B 108.3 . .
C3 C4 H4B 108.3 . .
H4A C4 H4B 107.4 . .
C4 C5 C5 115.4(19) . 2_874
C4 C5 H5A 108.4 . .
C5 C5 H5A 108.4 2_874 .
C4 C5 H5B 108.4 . .
C5 C5 H5B 108.4 2_874 .
H5A C5 H5B 107.5 . .
C6 O6 U1 98.2(12) . .
O5 C6 O6 118.8(18) 2_775 .
O5 C6 C7A 121(3) 2_775 .
O6 C6 C7A 120(2) . .
O5 C6 C7 122.4(19) 2_775 .
O6 C6 C7 118.8(16) . .
C7A C6 C7 5(8) . .
O5 C6 U1 62.5(10) 2_775 .
O6 C6 U1 56.3(10) . .
C7A C6 U1 175(5) . .
C7 C6 U1 175.1(14) . .
C8 C7 C6 112.8(17) . .
C8 C7 H7A 109.0 . .
C6 C7 H7A 109.0 . .
C8 C7 H7B 109.0 . .
C6 C7 H7B 109.0 . .
H7A C7 H7B 107.8 . .
C9 C8 C7 113(2) . .
C9 C8 H8A 108.9 . .
C7 C8 H8A 108.9 . .
C9 C8 H8B 108.9 . .
C7 C8 H8B 108.9 . .
H8A C8 H8B 107.7 . .
C8 C9 C10 114(2) . .
C8 C9 H9A 108.8 . .
C10 C9 H9A 108.8 . .
C8 C9 H9B 108.8 . .
C10 C9 H9B 108.8 . .
H9A C9 H9B 107.7 . .
C9 C10 C10 110(2) . 2_776
C9 C10 H10A 109.6 . .
C10 C10 H10A 109.6 2_776 .
C9 C10 H10B 109.6 . .
C10 C10 H10B 109.6 2_776 .
H10A C10 H10B 108.1 . .
C8A C7A C6 115(2) . .
C8A C7A H7C 108.6 . .
C6 C7A H7C 108.6 . .
C8A C7A H7D 108.6 . .
C6 C7A H7D 108.6 . .
H7C C7A H7D 107.6 . .
C9A C8A C7A 113(2) . .
C9A C8A H8C 108.9 . .
C7A C8A H8C 108.9 . .
C9A C8A H8D 108.9 . .
C7A C8A H8D 108.9 . .
H8C C8A H8D 107.7 . .
C10A C9A C8A 114(2) . .
C10A C9A H9C 108.8 . .
C8A C9A H9C 108.8 . .
C10A C9A H9D 108.8 . .
C8A C9A H9D 108.8 . .
H9C C9A H9D 107.7 . .
C9A C10A C10A 111(2) . 2_776
C9A C10A H10C 109.4 . .
C10A C10A H10C 109.4 2_776 .
C9A C10A H10D 109.4 . .
C10A C10A H10D 109.4 2_776 .
H10C C10A H10D 108.0 . .
C6 O5 U1 152.1(14) 2_775 .
C6 O5 U1 91.8(12) 2_775 2_775
U1 O5 U1 116.2(6) . 2_775
C1 O4 U1 155(2) 2_875 .
O21 U2 O22 177.5(12) . .
O21 U2 O34 87.3(13) . .
O22 U2 O34 92.3(13) . .
O21 U2 O25 91.0(12) . .
O22 U2 O25 91.4(11) . .
O34 U2 O25 85.7(8) . .
O21 U2 O33 89.8(11) . .
O22 U2 O33 91.2(10) . .
O34 U2 O33 166.4(8) . .
O25 U2 O33 81.1(7) . .
O21 U2 O24 90.1(11) . .
O22 U2 O24 87.4(10) . .
O34 U2 O24 77.7(7) . .
O25 U2 O24 163.4(6) . .
O33 U2 O24 115.5(6) . .
O21 U2 O23 88.7(10) . .
O22 U2 O23 89.6(10) . .
O34 U2 O23 128.8(7) . .
O25 U2 O23 145.4(6) . .
O33 U2 O23 64.4(5) . .
O24 U2 O23 51.2(5) . .
O21 U2 C31 88.4(11) . .
O22 U2 C31 89.3(11) . .
O34 U2 C31 103.0(7) . .
O25 U2 C31 171.2(6) . .
O33 U2 C31 90.2(5) . .
O24 U2 C31 25.4(3) . .
O23 U2 C31 25.8(3) . .
C31 O23 U3 152.1(14) . .
C31 O23 U2 92.3(12) . .
U3 O23 U2 115.6(6) . .
O24 C31 O23 118.9(19) . .
O24 C31 C32 120.6(18) . .
O23 C31 C32 120.5(17) . .
O24 C31 C32A 122(3) . .
O23 C31 C32A 119(2) . .
C32 C31 C32A 6(7) . .
O24 C31 U2 57.1(12) . .
O23 C31 U2 61.9(11) . .
C32 C31 U2 176(3) . .
C32A C31 U2 176(6) . .
C31 C32 C33 115.1(18) . .
C31 C32 H32A 108.5 . .
C33 C32 H32A 108.5 . .
C31 C32 H32B 108.5 . .
C33 C32 H32B 108.5 . .
H32A C32 H32B 107.5 . .
C32 C33 C34 113.3(18) . .
C32 C33 H33A 108.9 . .
C34 C33 H33A 108.9 . .
C32 C33 H33B 108.9 . .
C34 C33 H33B 108.9 . .
H33A C33 H33B 107.7 . .
C35 C34 C33 114.5(19) . .
C35 C34 H34A 108.6 . .
C33 C34 H34A 108.6 . .
C35 C34 H34B 108.6 . .
C33 C34 H34B 108.6 . .
H34A C34 H34B 107.6 . .
C34 C35 C36 115.6(19) . 1_554
C34 C35 H35A 108.4 . .
C36 C35 H35A 108.4 1_554 .
C34 C35 H35B 108.4 . .
C36 C35 H35B 108.4 1_554 .
H35A C35 H35B 107.4 . .
C33A C32A C31 115(2) . .
C33A C32A H32C 108.6 . .
C31 C32A H32C 108.6 . .
C33A C32A H32D 108.6 . .
C31 C32A H32D 108.6 . .
H32C C32A H32D 107.5 . .
C32A C33A C34A 114(2) . .
C32A C33A H33C 108.7 . .
C34A C33A H33C 108.7 . .
C32A C33A H33D 108.7 . .
C34A C33A H33D 108.7 . .
H33C C33A H33D 107.6 . .
C35A C34A C33A 114(2) . .
C35A C34A H34C 108.7 . .
C33A C34A H34C 108.7 . .
C35A C34A H34D 108.7 . .
C33A C34A H34D 108.7 . .
H34C C34A H34D 107.6 . .
C34A C35A C36A 114(2) . 1_554
C34A C35A H35C 108.6 . .
C36A C35A H35C 108.6 1_554 .
C34A C35A H35D 108.7 . .
C36A C35A H35D 108.6 1_554 .
H35C C35A H35D 107.6 . .
C31 O24 U2 97.5(14) . .
C40 O25 U2 139.9(18) 1_655 .
C50 O34 U2 159(3) 1_655 .
O31 U3 O32 178.9(12) . .
O31 U3 O26 86.1(13) . .
O32 U3 O26 93.0(12) . .
O31 U3 O35 90.9(12) . .
O32 U3 O35 89.8(11) . .
O26 U3 O35 84.3(8) . .
O31 U3 O36 88.5(11) . .
O32 U3 O36 90.6(11) . .
O26 U3 O36 79.3(7) . .
O35 U3 O36 163.6(7) . .
O31 U3 O23 92.1(10) . .
O32 U3 O23 88.9(9) . .
O26 U3 O23 166.3(7) . .
O35 U3 O23 82.1(7) . .
O36 U3 O23 114.3(6) . .
O31 U3 O33 88.3(10) . .
O32 U3 O33 91.7(8) . .
O26 U3 O33 129.3(7) . .
O35 U3 O33 146.2(6) . .
O36 U3 O33 50.2(5) . .
O23 U3 O33 64.2(5) . .
O31 U3 C41 89.8(11) . .
O32 U3 C41 89.7(10) . .
O26 U3 C41 104.1(6) . .
O35 U3 C41 171.6(6) . .
O36 U3 C41 24.8(3) . .
O23 U3 C41 89.5(5) . .
O33 U3 C41 25.4(3) . .
C41 O33 U2 150.0(15) . .
C41 O33 U3 93.8(13) . .
U2 O33 U3 115.9(6) . .
C40 O26 U3 164(2) . .
O26 C40 O25 119(2) . 1_455
O26 C40 C39A 120(3) . .
O25 C40 C39A 121(3) 1_455 .
O26 C40 C39 119.1(19) . .
O25 C40 C39 121(2) 1_455 .
C39A C40 C39 14(3) . .
C38 C39 C40 114(2) . .
C38 C39 H42A 108.7 . .
C40 C39 H42A 108.7 . .
C38 C39 H42B 108.7 . .
C40 C39 H42B 108.7 . .
H42A C39 H42B 107.6 . .
C37 C38 C39 114.7(17) . .
C37 C38 H43A 108.6 . .
C39 C38 H43A 108.6 . .
C37 C38 H43B 108.6 . .
C39 C38 H43B 108.6 . .
H43A C38 H43B 107.6 . .
C38 C37 C36 115.2(17) . .
C38 C37 H44A 108.5 . .
C36 C37 H44A 108.5 . .
C38 C37 H44B 108.5 . .
C36 C37 H44B 108.5 . .
H44A C37 H44B 107.5 . .
C37 C36 C35 112.4(19) . 1_556
C37 C36 H45A 109.1 . .
C35 C36 H45A 109.1 1_556 .
C37 C36 H45B 109.1 . .
C35 C36 H45B 109.1 1_556 .
H45A C36 H45B 107.8 . .
C38A C39A C40 115(2) . .
C38A C39A H42C 108.5 . .
C40 C39A H42C 108.5 . .
C38A C39A H42D 108.5 . .
C40 C39A H42D 108.5 . .
H42C C39A H42D 107.5 . .
C39A C38A C37A 114.2(18) . .
C39A C38A H43C 108.7 . .
C37A C38A H43C 108.7 . .
C39A C38A H43D 108.7 . .
C37A C38A H43D 108.7 . .
H43C C38A H43D 107.6 . .
C36A C37A C38A 114.0(18) . .
C36A C37A H44C 108.8 . .
C38A C37A H44C 108.7 . .
C36A C37A H44D 108.8 . .
C38A C37A H44D 108.8 . .
H44C C37A H44D 107.6 . .
C35A C36A C37A 114(2) 1_556 .
C35A C36A H45C 108.7 1_556 .
C37A C36A H45C 108.7 . .
C35A C36A H45D 108.7 1_556 .
C37A C36A H45D 108.7 . .
H45C C36A H45D 107.6 . .
C50 O35 U3 141.7(17) . .
O34 C50 O35 119(2) 1_455 .
O34 C50 C49A 120(3) 1_455 .
O35 C50 C49A 120(3) . .
O34 C50 C49 121(2) 1_455 .
O35 C50 C49 119(2) . .
C49A C50 C49 2(3) . .
C48 C49 C50 113(2) . .
C48 C49 H52A 109.0 . .
C50 C49 H52A 109.0 . .
C48 C49 H52B 109.0 . .
C50 C49 H52B 109.0 . .
H52A C49 H52B 107.8 . .
C49 C48 C47 111.6(19) . .
C49 C48 H53A 109.3 . .
C47 C48 H53A 109.3 . .
C49 C48 H53B 109.3 . .
C47 C48 H53B 109.3 . .
H53A C48 H53B 108.0 . .
C46 C47 C48 114(2) . .
C46 C47 H54A 108.7 . .
C48 C47 H54A 108.7 . .
C46 C47 H54B 108.7 . .
C48 C47 H54B 108.7 . .
H54A C47 H54B 107.6 . .
C47 C46 C45 113(2) . 1_454
C47 C46 H55A 109.0 . .
C45 C46 H55A 109.0 1_454 .
C47 C46 H55B 109.0 . .
C45 C46 H55B 109.0 1_454 .
H55A C46 H55B 107.8 . .
C48A C49A C50 115(2) . .
C48A C49A H52C 108.4 . .
C50 C49A H52C 108.5 . .
C48A C49A H52D 108.5 . .
C50 C49A H52D 108.5 . .
H52C C49A H52D 107.5 . .
C49A C48A C47A 114(2) . .
C49A C48A H53C 108.8 . .
C47A C48A H53C 108.8 . .
C49A C48A H53D 108.8 . .
C47A C48A H53D 108.8 . .
H53C C48A H53D 107.7 . .
C46A C47A C48A 114(2) . .
C46A C47A H54C 108.7 . .
C48A C47A H54C 108.8 . .
C46A C47A H54D 108.8 . .
C48A C47A H54D 108.8 . .
H54C C47A H54D 107.7 . .
C47A C46A C45A 115(2) . 1_454
C47A C46A H55C 108.6 . .
C45A C46A H55C 108.6 1_454 .
C47A C46A H55D 108.6 . .
C45A C46A H55D 108.6 1_454 .
H55C C46A H55D 107.6 . .
C41 O36 U3 101.6(14) . .
O36 C41 O33 114.1(19) . .
O36 C41 C42 121.6(16) . .
O33 C41 C42 124.3(18) . .
O36 C41 C42A 119(2) . .
O33 C41 C42A 125(3) . .
C42 C41 C42A 15(4) . .
O36 C41 U3 53.5(11) . .
O33 C41 U3 60.8(11) . .
C42 C41 U3 173(2) . .
C42A C41 U3 168(3) . .
C43 C42 C41 115.6(16) . .
C43 C42 H62A 108.4 . .
C41 C42 H62A 108.4 . .
C43 C42 H62B 108.4 . .
C41 C42 H62B 108.4 . .
H62A C42 H62B 107.4 . .
C42 C43 C44 114.4(16) . .
C42 C43 H63A 108.7 . .
C44 C43 H63A 108.7 . .
C42 C43 H63B 108.7 . .
C44 C43 H63B 108.7 . .
H63A C43 H63B 107.6 . .
C45 C44 C43 113.5(17) . .
C45 C44 H64A 108.9 . .
C43 C44 H64A 108.9 . .
C45 C44 H64B 108.9 . .
C43 C44 H64B 108.9 . .
H64A C44 H64B 107.7 . .
C44 C45 C46 115(2) . 1_656
C44 C45 H65A 108.5 . .
C46 C45 H65A 108.5 1_656 .
C44 C45 H65B 108.5 . .
C46 C45 H65B 108.5 1_656 .
H65A C45 H65B 107.5 . .
C43A C42A C41 115(2) . .
C43A C42A H62C 108.5 . .
C41 C42A H62C 108.5 . .
C43A C42A H62D 108.5 . .
C41 C42A H62D 108.5 . .
H62C C42A H62D 107.5 . .
C42A C43A C44A 114.4(18) . .
C42A C43A H63C 108.7 . .
C44A C43A H63C 108.7 . .
C42A C43A H63D 108.7 . .
C44A C43A H63D 108.7 . .
H63C C43A H63D 107.6 . .
C45A C44A C43A 114.2(19) . .
C45A C44A H64C 108.7 . .
C43A C44A H64C 108.7 . .
C45A C44A H64D 108.7 . .
C43A C44A H64D 108.7 . .
H64C C44A H64D 107.6 . .
C46A C45A C44A 115(2) 1_656 .
C46A C45A H65C 108.6 1_656 .
C44A C45A H65C 108.6 . .
C46A C45A H65D 108.5 1_656 .
C44A C45A H65D 108.6 . .
H65C C45A H65D 107.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.71(2) .
U1 O2 1.80(2) .
U1 O4 2.285(17) .
U1 O3 2.340(15) .
U1 O5 2.393(16) .
U1 O6 2.428(17) .
U1 O5 2.563(16) 2_775
U1 C6 2.888(18) .
O3 C1 1.264(13) .
C1 O4 1.259(13) 2_875
C1 C2 1.499(19) .
C2 C3 1.496(14) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.496(14) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.496(15) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C5 1.496(15) 2_874
C5 H5A 0.9900 .
C5 H5B 0.9900 .
O6 C6 1.256(13) .
C6 O5 1.255(13) 2_775
C6 C7A 1.49(2) .
C6 C7 1.498(19) .
C7 C8 1.496(15) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.488(15) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.488(16) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C10 1.504(16) 2_776
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C7A C8A 1.493(16) .
C7A H7C 0.9900 .
C7A H7D 0.9900 .
C8A C9A 1.492(16) .
C8A H8C 0.9900 .
C8A H8D 0.9900 .
C9A C10A 1.492(16) .
C9A H9C 0.9900 .
C9A H9D 0.9900 .
C10A C10A 1.500(16) 2_776
C10A H10C 0.9900 .
C10A H10D 0.9900 .
O5 C6 1.255(13) 2_775
O5 U1 2.563(16) 2_775
O4 C1 1.259(13) 2_875
U2 O21 1.65(3) .
U2 O22 1.71(3) .
U2 O34 2.248(19) .
U2 O25 2.33(2) .
U2 O33 2.400(16) .
U2 O24 2.45(2) .
U2 O23 2.553(17) .
U2 C31 2.892(19) .
O23 C31 1.261(13) .
O23 U3 2.410(16) .
C31 O24 1.252(13) .
C31 C32 1.492(19) .
C31 C32A 1.50(2) .
C32 C33 1.495(15) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.496(15) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.485(15) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.497(15) 1_554
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C32A C33A 1.493(16) .
C32A H32C 0.9900 .
C32A H32D 0.9900 .
C33A C34A 1.494(16) .
C33A H33C 0.9900 .
C33A H33D 0.9900 .
C34A C35A 1.492(16) .
C34A H34C 0.9900 .
C34A H34D 0.9900 .
C35A C36A 1.492(16) 1_554
C35A H35C 0.9900 .
C35A H35D 0.9900 .
O25 C40 1.257(14) 1_655
O34 C50 1.247(14) 1_655
U3 O31 1.70(3) .
U3 O32 1.78(3) .
U3 O26 2.261(19) .
U3 O35 2.313(18) .
U3 O36 2.40(2) .
U3 O33 2.555(18) .
U3 C41 2.92(2) .
O33 C41 1.257(13) .
O26 C40 1.251(14) .
C40 O25 1.257(14) 1_455
C40 C39A 1.50(2) .
C40 C39 1.498(19) .
C39 C38 1.494(13) .
C39 H42A 0.9900 .
C39 H42B 0.9900 .
C38 C37 1.490(13) .
C38 H43A 0.9900 .
C38 H43B 0.9900 .
C37 C36 1.492(13) .
C37 H44A 0.9900 .
C37 H44B 0.9900 .
C36 C35 1.497(15) 1_556
C36 H45A 0.9900 .
C36 H45B 0.9900 .
C39A C38A 1.493(13) .
C39A H42C 0.9900 .
C39A H42D 0.9900 .
C38A C37A 1.493(13) .
C38A H43C 0.9900 .
C38A H43D 0.9900 .
C37A C36A 1.493(13) .
C37A H44C 0.9900 .
C37A H44D 0.9900 .
C36A C35A 1.492(16) 1_556
C36A H45C 0.9900 .
C36A H45D 0.9900 .
O35 C50 1.250(14) .
C50 O34 1.247(14) 1_455
C50 C49A 1.50(2) .
C50 C49 1.50(2) .
C49 C48 1.494(15) .
C49 H52A 0.9900 .
C49 H52B 0.9900 .
C48 C47 1.497(16) .
C48 H53A 0.9900 .
C48 H53B 0.9900 .
C47 C46 1.487(16) .
C47 H54A 0.9900 .
C47 H54B 0.9900 .
C46 C45 1.493(15) 1_454
C46 H55A 0.9900 .
C46 H55B 0.9900 .
C49A C48A 1.492(16) .
C49A H52C 0.9900 .
C49A H52D 0.9900 .
C48A C47A 1.495(16) .
C48A H53C 0.9900 .
C48A H53D 0.9900 .
C47A C46A 1.491(16) .
C47A H54C 0.9900 .
C47A H54D 0.9900 .
C46A C45A 1.492(16) 1_454
C46A H55C 0.9900 .
C46A H55D 0.9900 .
O36 C41 1.252(13) .
C41 C42 1.493(19) .
C41 C42A 1.50(2) .
C42 C43 1.490(13) .
C42 H62A 0.9900 .
C42 H62B 0.9900 .
C43 C44 1.496(13) .
C43 H63A 0.9900 .
C43 H63B 0.9900 .
C44 C45 1.492(13) .
C44 H64A 0.9900 .
C44 H64B 0.9900 .
C45 C46 1.493(15) 1_656
C45 H65A 0.9900 .
C45 H65B 0.9900 .
C42A C43A 1.492(13) .
C42A H62C 0.9900 .
C42A H62D 0.9900 .
C43A C44A 1.493(13) .
C43A H63C 0.9900 .
C43A H63D 0.9900 .
C44A C45A 1.492(13) .
C44A H64C 0.9900 .
C44A H64D 0.9900 .
C45A C46A 1.492(16) 1_656
C45A H65C 0.9900 .
C45A H65D 0.9900 .
