#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:20:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180473 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/42/7214293.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_7214293
loop_
_publ_author_name
'Thuéry, Pierre'
'Harrowfield, Jack'
_publ_section_title
;
 Chiral one- to three-dimensional uranyl--organic assemblies from
 (1R,3S)-(+)-camphoric acid
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2996
_journal_paper_doi               10.1039/c3ce42613k
_journal_volume                  16
_journal_year                    2014
_chemical_absolute_configuration syn
_chemical_formula_sum            'C30 H58 O29 U4'
_chemical_formula_weight         1834.88
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 105.241(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4579(16)
_cell_length_b                   19.1439(17)
_cell_length_c                   17.1090(10)
_cell_measurement_reflns_used    147323
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.68
_cell_measurement_theta_min      2.32
_cell_volume                     4884.9(7)
_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, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008); PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(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 six ω scans with 2° steps (473 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  0.0554
_diffrn_reflns_av_unetI/netI     0.0643
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            147323
_diffrn_reflns_theta_full        25.68
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    13.308
_exptl_absorpt_correction_T_max  0.345
_exptl_absorpt_correction_T_min  0.205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    2.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             3352
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.667
_refine_diff_density_min         -2.206
_refine_diff_density_rms         0.234
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.137(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1150
_refine_ls_number_reflns         18496
_refine_ls_number_restraints     509
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0851P)²+68.8343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1705
_refine_ls_wR_factor_ref         0.1863
_reflns_number_gt                12679
_reflns_number_total             18496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42613k1.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7214293
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
U1 U 0.34546(6) -0.03718(6) 0.36200(5) 0.0437(3) Uani 1 1 d .
U2 U 0.46000(7) -0.04940(6) 0.16498(6) 0.0500(3) Uani 1 1 d .
U3 U 0.40095(7) 0.45162(6) 0.13385(5) 0.0500(3) Uani 1 1 d .
U4 U 0.32555(7) 0.46379(6) 0.35399(6) 0.0520(3) Uani 1 1 d .
U5 U 0.08893(7) 0.47235(9) 0.86721(6) 0.0673(4) Uani 1 1 d .
U6 U 0.17222(6) 0.46985(5) 0.65183(5) 0.0444(2) Uani 1 1 d .
U7 U 0.15933(7) 0.96989(6) 0.63444(6) 0.0476(3) Uani 1 1 d .
U8 U 0.05117(7) 0.97232(7) 0.83542(6) 0.0522(3) Uani 1 1 d .
O1 O 0.4051(14) -0.0918(9) 0.4441(12) 0.067(6) Uani 1 1 d .
O2 O 0.2873(13) 0.0182(9) 0.2892(10) 0.050(5) Uani 1 1 d .
O3 O 0.5546(14) -0.1028(11) 0.1836(12) 0.065(6) Uani 1 1 d .
O4 O 0.3601(14) 0.0052(12) 0.1324(9) 0.071(6) Uani 1 1 d .
O5 O 0.5006(11) 0.5087(9) 0.1426(9) 0.058(4) Uani 1 1 d U
O6 O 0.3071(17) 0.3913(13) 0.1198(13) 0.062(4) Uani 1 1 d U
O7 O 0.4022(16) 0.5195(10) 0.4270(13) 0.078(7) Uani 1 1 d .
O8 O 0.2528(11) 0.4098(10) 0.2833(8) 0.047(5) Uani 1 1 d U
O9 O 0.0031(18) 0.4219(14) 0.8550(15) 0.111(9) Uani 1 1 d U
O10 O 0.1884(14) 0.5240(13) 0.8864(12) 0.070(6) Uani 1 1 d U
O11 O 0.1100(13) 0.4120(10) 0.5849(9) 0.055(5) Uani 1 1 d U
O12 O 0.2425(14) 0.5296(10) 0.7167(13) 0.064(6) Uani 1 1 d .
O13 O 0.0945(11) 1.0200(9) 0.5550(8) 0.046(4) Uani 1 1 d U
O14 O 0.2256(11) 0.9231(10) 0.7144(9) 0.050(5) Uani 1 1 d .
O15 O -0.0516(13) 1.0230(12) 0.8097(10) 0.064(6) Uani 1 1 d .
O16 O 0.1404(12) 0.9253(10) 0.8529(10) 0.062(6) Uani 1 1 d U
O17 O 0.4607(10) -0.0473(8) 0.3015(9) 0.046(4) Uani 1 1 d .
H17 H 0.5176 -0.0379 0.3296 0.055 Uiso 1 1 d R
O18 O 0.4141(10) 0.4605(9) 0.2683(8) 0.045(4) Uani 1 1 d U
H18 H 0.4611 0.4303 0.2870 0.054 Uiso 1 1 d R
O19 O 0.2980(13) -0.1346(9) 0.2714(11) 0.059(6) Uani 1 1 d .
O20 O 0.3703(14) -0.1438(10) 0.1766(10) 0.061(5) Uani 1 1 d .
O21 O 0.3018(18) -0.4582(12) 0.1435(14) 0.090(8) Uani 1 1 d .
O22 O 0.2735(15) -0.4435(10) 0.2591(13) 0.073(6) Uani 1 1 d U
O23 O 0.3321(11) 0.0510(9) 0.4660(9) 0.042(4) Uani 1 1 d .
O24 O 0.4417(12) 0.0627(9) 0.4124(12) 0.056(5) Uani 1 1 d .
O25 O 0.3309(15) 0.3805(12) 0.4739(11) 0.072(6) Uani 1 1 d .
O26 O 0.4303(11) 0.3632(9) 0.4012(8) 0.043(4) Uani 1 1 d .
O27 O 0.5388(13) 0.0353(10) 0.0967(11) 0.059(5) Uani 1 1 d .
O28 O 0.5417(12) 0.0541(10) 0.2211(8) 0.050(5) Uani 1 1 d .
O29 O 0.4746(13) 0.3596(9) 0.0673(10) 0.055(5) Uani 1 1 d .
O30 O 0.5025(12) 0.3580(10) 0.1970(9) 0.052(5) Uani 1 1 d .
O31 O 0.2062(12) -0.0626(10) 0.3950(9) 0.054(5) Uani 1 1 d .
O32 O 0.4288(12) -0.0902(10) 0.0310(8) 0.053(5) Uani 1 1 d .
H32A H 0.4143 -0.1294 0.0379 0.064 Uiso 1 1 d R
H32B H 0.3816 -0.0614 -0.0050 0.064 Uiso 1 1 d R
O33 O 0.3573(13) 0.4855(14) -0.0096(11) 0.084(6) Uani 1 1 d U
H33A H 0.4051 0.4904 -0.0262 0.100 Uiso 1 1 d R
H33B H 0.3397 0.4381 -0.0286 0.100 Uiso 1 1 d R
O34 O 0.1998(15) 0.4969(13) 0.4047(12) 0.090(8) Uani 1 1 d .
O35 O 0.0721(11) 0.4607(8) 0.7302(7) 0.044(4) Uani 1 1 d .
H35 H 0.0130 0.4741 0.6943 0.053 Uiso 1 1 d R
O36 O 0.0458(12) 0.9728(11) 0.7031(10) 0.069(5) Uani 1 1 d U
H36 H -0.0086 0.9594 0.6756 0.082 Uiso 1 1 d R
O37 O 0.1823(16) 0.3759(14) 0.8564(12) 0.092(8) Uani 1 1 d .
O38 O 0.2246(13) 0.3776(9) 0.7411(10) 0.055(5) Uani 1 1 d .
O39 O 0.2002(14) 0.0678(11) 0.7187(11) 0.062(5) Uani 1 1 d .
O40 O 0.1436(13) 0.0658(11) 0.8248(11) 0.060(5) Uani 1 1 d .
O41 O 0.0203(15) 0.5572(15) 0.9369(11) 0.093(9) Uani 1 1 d .
O42 O -0.0167(14) 0.5616(12) 0.8024(10) 0.067(6) Uani 1 1 d .
O43 O -0.0220(14) 0.8914(11) 0.9102(10) 0.062(5) Uani 1 1 d .
O44 O -0.0344(15) 0.8662(10) 0.7815(13) 0.071(6) Uani 1 1 d .
O45 O 0.1697(11) 0.5479(8) 0.5399(8) 0.034(4) Uani 1 1 d .
O46 O 0.0664(13) 0.5657(10) 0.5993(11) 0.057(5) Uani 1 1 d .
O47 O 0.1745(12) 0.8812(9) 0.5333(10) 0.047(4) Uani 1 1 d .
O48 O 0.0628(11) 0.8694(10) 0.5909(9) 0.051(5) Uani 1 1 d .
O49 O 0.1348(15) 0.443(2) 1.0078(13) 0.128(10) Uani 1 1 d U
O50 O 0.2980(11) 0.4426(10) 0.6013(9) 0.056(4) Uani 1 1 d U
H50A H 0.3191 0.4168 0.5713 0.068 Uiso 1 1 d R
H50B H 0.3435 0.4629 0.6161 0.068 Uiso 1 1 d R
O51 O 0.2953(12) 0.9983(11) 0.5956(10) 0.057(5) Uani 1 1 d .
O52 O 0.0859(13) 1.0106(11) 0.9756(13) 0.082(7) Uani 1 1 d .
H52A H 0.1359 0.9849 1.0116 0.098 Uiso 1 1 d R
H52B H 0.1129 1.0501 0.9936 0.098 Uiso 1 1 d R
O53 O 0.6160(12) 0.0569(10) 0.3878(10) 0.059(5) Uani 1 1 d U
H53A H 0.5679 0.0579 0.4020 0.071 Uiso 1 1 d R
H53B H 0.6058 0.0652 0.3347 0.071 Uiso 1 1 d R
O54 O 0.5884(12) 0.3926(13) 0.3627(9) 0.075(7) Uani 1 1 d .
H54A H 0.5436 0.3750 0.3886 0.090 Uiso 1 1 d R
H54B H 0.6421 0.3756 0.3839 0.090 Uiso 1 1 d R
O55 O -0.0953(13) 0.5354(13) 0.6400(12) 0.080(7) Uani 1 1 d .
O56 O -0.1070(13) 0.8772(13) 0.6125(11) 0.081(7) Uani 1 1 d .
H56A H -0.1648 0.8652 0.5735 0.098 Uiso 1 1 d R
H56B H -0.0646 0.8741 0.5994 0.098 Uiso 1 1 d R
O57 O 0.1822(13) -0.0415(16) 0.1100(12) 0.096(8) Uani 1 1 d .
O58 O 0.6661(12) 0.4693(18) 0.1024(11) 0.101(8) Uani 1 1 d .
C1 C 0.252(2) -0.2254(18) 0.179(2) 0.077(3) Uani 1 1 d U
C2 C 0.3052(19) -0.2951(13) 0.1896(16) 0.077(3) Uani 1 1 d DU
C3 C 0.2315(18) -0.3496(13) 0.170(2) 0.077(3) Uani 1 1 d DU
H3 H 0.2049 -0.3511 0.1101 0.093 Uiso 1 1 calc R
C4 C 0.161(2) -0.3276(11) 0.2105(18) 0.077(3) Uani 1 1 d DU
H4A H 0.1676 -0.3525 0.2624 0.093 Uiso 1 1 calc R
H4B H 0.1002 -0.3352 0.1750 0.093 Uiso 1 1 calc R
C5 C 0.183(2) -0.2502(11) 0.2238(18) 0.077(3) Uani 1 1 d DU
H5A H 0.2065 -0.2412 0.2825 0.093 Uiso 1 1 calc R
H5B H 0.1268 -0.2228 0.2044 0.093 Uiso 1 1 calc R
C6 C 0.311(2) -0.1658(19) 0.213(2) 0.077(3) Uani 1 1 d U
C7 C 0.276(2) -0.4194(15) 0.198(2) 0.077(3) Uani 1 1 d DU
C8 C 0.351(2) -0.3011(16) 0.1210(18) 0.093(6) Uani 1 1 d DU
H8A H 0.3746 -0.2560 0.1109 0.140 Uiso 1 1 calc R
H8B H 0.3074 -0.3178 0.0716 0.140 Uiso 1 1 calc RD
H8C H 0.4003 -0.3353 0.1363 0.140 Uiso 1 1 calc R
C9 C 0.381(2) -0.3000(17) 0.2609(18) 0.083(6) Uani 1 1 d U
H9A H 0.3595 -0.3044 0.3095 0.124 Uiso 1 1 calc R
H9B H 0.4182 -0.2579 0.2650 0.124 Uiso 1 1 calc R
H9C H 0.4174 -0.3411 0.2561 0.124 Uiso 1 1 calc R
C10 C 0.215(2) -0.2104(17) 0.087(2) 0.096(6) Uani 1 1 d U
H10A H 0.2024 -0.1604 0.0786 0.145 Uiso 1 1 calc R
H10B H 0.1599 -0.2372 0.0656 0.145 Uiso 1 1 calc R
H10C H 0.2599 -0.2243 0.0585 0.145 Uiso 1 1 calc R
C11 C 0.4249(15) 0.1552(10) 0.5061(12) 0.039(5) Uani 1 1 d D
H11 H 0.4175 0.1488 0.5620 0.047 Uiso 1 1 calc R
C12 C 0.3694(16) 0.2152(13) 0.4685(12) 0.048(6) Uani 1 1 d .
C13 C 0.4198(17) 0.2778(13) 0.5025(13) 0.047(6) Uani 1 1 d .
C14 C 0.5154(17) 0.2571(14) 0.4999(15) 0.056(7) Uani 1 1 d .
H14A H 0.5602 0.2819 0.5430 0.067 Uiso 1 1 calc R
H14B H 0.5254 0.2699 0.4469 0.067 Uiso 1 1 calc R
C15 C 0.526(2) 0.1749(16) 0.513(2) 0.072(9) Uani 1 1 d U
H15A H 0.5483 0.1520 0.4708 0.087 Uiso 1 1 calc R
H15B H 0.5650 0.1631 0.5673 0.087 Uiso 1 1 calc R
C16 C 0.3990(17) 0.0873(10) 0.4597(12) 0.044(6) Uani 1 1 d DU
C17 C 0.3925(19) 0.3449(12) 0.4555(16) 0.049(7) Uani 1 1 d U
C18 C 0.284(2) 0.216(2) 0.487(2) 0.118(14) Uani 1 1 d U
H18A H 0.2478 0.1760 0.4616 0.177 Uiso 1 1 calc R
H18B H 0.2518 0.2595 0.4667 0.177 Uiso 1 1 calc R
H18C H 0.2927 0.2136 0.5461 0.177 Uiso 1 1 calc R
C19 C 0.355(3) 0.2123(18) 0.3718(16) 0.100(13) Uani 1 1 d .
H19A H 0.4100 0.2261 0.3584 0.150 Uiso 1 1 calc R
H19B H 0.3061 0.2443 0.3457 0.150 Uiso 1 1 calc R
H19C H 0.3384 0.1646 0.3525 0.150 Uiso 1 1 calc R
C20 C 0.4195(18) 0.2907(12) 0.5913(12) 0.057(7) Uani 1 1 d .
H20A H 0.3600 0.3068 0.5934 0.086 Uiso 1 1 calc R
H20B H 0.4643 0.3264 0.6148 0.086 Uiso 1 1 calc R
H20C H 0.4342 0.2472 0.6221 0.086 Uiso 1 1 calc R
C21 C 0.597(2) 0.1452(17) 0.1500(19) 0.080(4) Uani 1 1 d U
H21 H 0.6551 0.1451 0.1926 0.096 Uiso 1 1 calc R
C22 C 0.542(2) 0.2069(14) 0.1769(15) 0.083(4) Uani 1 1 d DU
C23 C 0.5794(17) 0.2673(12) 0.1371(13) 0.081(4) Uani 1 1 d DU
C24 C 0.582(2) 0.2411(15) 0.0534(14) 0.083(4) Uani 1 1 d DU
H24A H 0.5191 0.2346 0.0226 0.100 Uiso 1 1 d R
H24B H 0.6141 0.2682 0.0201 0.100 Uiso 1 1 d R
C25 C 0.623(2) 0.1643(17) 0.0717(17) 0.083(4) Uani 1 1 d U
H25A H 0.5963 0.1316 0.0271 0.099 Uiso 1 1 calc R
H25B H 0.6893 0.1644 0.0806 0.099 Uiso 1 1 calc R
C26 C 0.5577(15) 0.0756(12) 0.1585(13) 0.041(5) Uani 1 1 d .
C27 C 0.5156(14) 0.3330(12) 0.1307(12) 0.036(5) Uani 1 1 d .
C28 C 0.561(3) 0.2070(18) 0.269(2) 0.099(6) Uani 1 1 d U
H28A H 0.5401 0.2509 0.2874 0.148 Uiso 1 1 calc R
H28B H 0.6259 0.2023 0.2935 0.148 Uiso 1 1 calc RD
H28C H 0.5300 0.1677 0.2867 0.148 Uiso 1 1 calc R
C29 C 0.443(2) 0.1973(16) 0.1373(17) 0.074(6) Uani 1 1 d U
H29A H 0.4190 0.1608 0.1656 0.111 Uiso 1 1 d R
H29B H 0.4352 0.1837 0.0806 0.111 Uiso 1 1 d R
H29C H 0.4114 0.2413 0.1395 0.111 Uiso 1 1 d R
C30 C 0.6708(18) 0.2818(17) 0.1950(18) 0.093(6) Uani 1 1 d DU
H30A H 0.6629 0.3063 0.2429 0.140 Uiso 1 1 calc R
H30B H 0.7062 0.3109 0.1677 0.140 Uiso 1 1 calc R
H30C H 0.7022 0.2376 0.2115 0.140 Uiso 1 1 calc RD
C31 C 0.2628(17) 0.2807(10) 0.8322(12) 0.045(6) Uani 1 1 d .
H31 H 0.3261 0.2823 0.8280 0.054 Uiso 1 1 calc R
C32 C 0.2180(16) 0.2213(17) 0.7784(14) 0.082(4) Uani 1 1 d DU
C33 C 0.2527(18) 0.153(2) 0.821(2) 0.082(4) Uani 1 1 d DU
C34 C 0.254(3) 0.1772(17) 0.9121(18) 0.092(10) Uani 1 1 d U
H34C H 0.1965 0.1644 0.9237 0.110 Uiso 1 1 calc R
H34D H 0.3030 0.1531 0.9517 0.110 Uiso 1 1 calc R
C35 C 0.268(2) 0.2578(14) 0.9200(15) 0.085(9) Uani 1 1 d U
H35A H 0.2199 0.2802 0.9399 0.102 Uiso 1 1 calc R
H35B H 0.3268 0.2694 0.9571 0.102 Uiso 1 1 calc R
C36 C 0.2264(15) 0.3527(13) 0.8144(15) 0.045(6) Uani 1 1 d .
C37 C 0.1938(19) 0.0906(14) 0.7865(14) 0.053(6) Uani 1 1 d .
C38 C 0.2410(19) 0.2240(16) 0.6970(14) 0.082(4) Uani 1 1 d DU
H38A H 0.2089 0.1866 0.6619 0.122 Uiso 1 1 calc R
H38B H 0.3057 0.2176 0.7055 0.122 Uiso 1 1 calc RD
H38C H 0.2231 0.2693 0.6713 0.122 Uiso 1 1 calc R
C39 C 0.1171(15) 0.2287(19) 0.7602(18) 0.082(4) Uani 1 1 d DU
H39A H 0.0979 0.2703 0.7266 0.122 Uiso 1 1 calc R
H39B H 0.0997 0.2335 0.8110 0.122 Uiso 1 1 calc R
H39C H 0.0883 0.1872 0.7310 0.122 Uiso 1 1 calc R
C40 C 0.3467(18) 0.1430(16) 0.8119(18) 0.082(4) Uani 1 1 d DU
H40A H 0.3766 0.1884 0.8136 0.123 Uiso 1 1 d R
H40B H 0.3436 0.1202 0.7599 0.123 Uiso 1 1 d RD
H40C H 0.3808 0.1136 0.8562 0.123 Uiso 1 1 d R
C41 C -0.0739(18) 0.6498(13) 0.8671(15) 0.110(5) Uani 1 1 d DU
H41 H -0.1348 0.6402 0.8306 0.132 Uiso 1 1 calc RD
C42 C -0.0335(12) 0.7182(12) 0.8325(11) 0.079(4) Uani 1 1 d DU
C43 C -0.0875(14) 0.7782(10) 0.8551(13) 0.079(4) Uani 1 1 d DU
C44 C -0.078(2) 0.7552(11) 0.9463(14) 0.110(5) Uani 1 1 d DU
H44A H -0.0186 0.7703 0.9806 0.132 Uiso 1 1 calc R
H44B H -0.1249 0.7780 0.9668 0.132 Uiso 1 1 calc RD
C45 C -0.086(3) 0.6760(11) 0.9511(18) 0.110(5) Uani 1 1 d DU
H45A H -0.1457 0.6626 0.9578 0.132 Uiso 1 1 calc R
H45B H -0.0390 0.6566 0.9968 0.132 Uiso 1 1 calc R
C46 C -0.018(3) 0.5883(15) 0.867(2) 0.110(5) Uani 1 1 d DU
C47 C -0.048(2) 0.8500(11) 0.8502(18) 0.079(4) Uani 1 1 d DU
C48 C 0.0654(13) 0.7270(15) 0.8756(14) 0.079(4) Uani 1 1 d DU
H48A H 0.0877 0.7670 0.8517 0.137 Uiso 1 1 d R
H48B H 0.0715 0.7323 0.9296 0.137 Uiso 1 1 d R
H48C H 0.0971 0.6859 0.8636 0.137 Uiso 1 1 d RD
C49 C -0.0419(18) 0.7073(13) 0.7414(12) 0.080(4) Uani 1 1 d DU
H49C H -0.1032 0.7061 0.7063 0.119 Uiso 1 1 d RD
H49D H -0.0105 0.6643 0.7340 0.119 Uiso 1 1 d R
H49E H -0.0102 0.7477 0.7272 0.119 Uiso 1 1 d RD
C50 C -0.1834(14) 0.7728(15) 0.8091(19) 0.158(18) Uani 1 1 d DU
H50C H -0.2208 0.7688 0.8471 0.238 Uiso 1 1 calc RD
H50D H -0.1919 0.7315 0.7742 0.238 Uiso 1 1 calc RD
H50E H -0.2007 0.8147 0.7757 0.238 Uiso 1 1 calc R
C51 C 0.0753(15) 0.6501(12) 0.4992(14) 0.058(4) Uani 1 1 d DU
H51 H 0.0861 0.6418 0.4448 0.070 Uiso 1 1 calc R
C52 C 0.1351(11) 0.7172(11) 0.5379(11) 0.058(3) Uani 1 1 d DU
C53 C 0.0825(14) 0.7799(9) 0.4960(10) 0.058(4) Uani 1 1 d DU
C54 C -0.0159(14) 0.7550(10) 0.4922(15) 0.060(4) Uani 1 1 d DU
H54C H -0.0316 0.7698 0.5422 0.072 Uiso 1 1 calc R
H54D H -0.0585 0.7775 0.4456 0.072 Uiso 1 1 calc R
C55 C -0.0247(15) 0.6760(10) 0.4837(16) 0.061(4) Uani 1 1 d DU
H55C H -0.0605 0.6627 0.4288 0.073 Uiso 1 1 calc R
H55D H -0.0532 0.6561 0.5242 0.073 Uiso 1 1 calc R
C56 C 0.1027(16) 0.5868(13) 0.5465(13) 0.054(8) Uani 1 1 d D
C57 C 0.1056(17) 0.8485(9) 0.5408(14) 0.048(7) Uani 1 1 d D
C58 C 0.2273(11) 0.7132(12) 0.5215(13) 0.062(5) Uani 1 1 d DU
H58C H 0.2433 0.7591 0.5043 0.093 Uiso 1 1 calc R
H58D H 0.2259 0.6789 0.4787 0.093 Uiso 1 1 calc R
H58E H 0.2718 0.6989 0.5711 0.093 Uiso 1 1 calc R
C59 C 0.1501(16) 0.7157(13) 0.6307(11) 0.056(5) Uani 1 1 d DU
H59A H 0.1707 0.6692 0.6513 0.085 Uiso 1 1 calc R
H59B H 0.0937 0.7265 0.6441 0.085 Uiso 1 1 calc R
H59C H 0.1955 0.7505 0.6557 0.085 Uiso 1 1 calc R
C60 C 0.0885(15) 0.7831(12) 0.4100(9) 0.081(9) Uani 1 1 d D
H60A H 0.1477 0.8006 0.4088 0.121 Uiso 1 1 calc R
H60B H 0.0420 0.8145 0.3789 0.121 Uiso 1 1 calc R
H60C H 0.0797 0.7362 0.3862 0.121 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
O2 U1 O1 176.0(8) . .
O2 U1 O17 92.7(6) . .
O1 U1 O17 90.2(6) . .
O2 U1 O19 89.9(8) . .
O1 U1 O19 93.4(8) . .
O17 U1 O19 77.6(6) . .
O2 U1 O31 88.0(7) . .
O1 U1 O31 90.3(7) . .
O17 U1 O31 159.3(6) . .
O19 U1 O31 81.7(6) . .
O2 U1 O24 85.8(8) . .
O1 U1 O24 92.3(8) . .
O17 U1 O24 75.6(6) . .
O19 U1 O24 152.6(5) . .
O31 U1 O24 125.0(6) . .
O2 U1 O23 88.5(7) . .
O1 U1 O23 87.6(6) . .
O17 U1 O23 126.7(6) . .
O19 U1 O23 155.7(5) . .
O31 U1 O23 74.0(5) . .
O24 U1 O23 51.3(5) . .
O3 U2 O4 173.0(8) . .
O3 U2 O20 91.1(8) . .
O4 U2 O20 89.7(8) . .
O3 U2 O17 92.5(7) . .
O4 U2 O17 94.4(6) . .
O20 U2 O17 76.9(6) . .
O3 U2 O32 86.0(8) . .
O4 U2 O32 87.3(7) . .
O20 U2 O32 81.4(6) . .
O17 U2 O32 158.2(6) . .
O3 U2 O28 94.8(8) . .
O4 U2 O28 87.9(8) . .
O20 U2 O28 150.4(5) . .
O17 U2 O28 73.9(5) . .
O32 U2 O28 127.9(5) . .
O3 U2 O27 88.7(8) . .
O4 U2 O27 87.9(7) . .
O20 U2 O27 157.4(6) . .
O17 U2 O27 125.7(6) . .
O32 U2 O27 76.1(6) . .
O28 U2 O27 51.9(5) . .
O6 U3 O5 175.3(8) . .
O6 U3 O18 92.2(7) . .
O5 U3 O18 91.3(6) . .
O6 U3 O21 87.9(10) . 1_565
O5 U3 O21 96.0(9) . 1_565
O18 U3 O21 76.0(7) . 1_565
O6 U3 O30 89.4(10) . .
O5 U3 O30 88.5(7) . .
O18 U3 O30 74.3(6) . .
O21 U3 O30 150.1(6) 1_565 .
O6 U3 O33 92.0(9) . .
O5 U3 O33 86.0(7) . .
O18 U3 O33 157.6(7) . .
O21 U3 O33 82.1(7) 1_565 .
O30 U3 O33 127.8(6) . .
O6 U3 O29 86.3(8) . .
O5 U3 O29 89.1(7) . .
O18 U3 O29 125.5(6) . .
O21 U3 O29 157.9(7) 1_565 .
O30 U3 O29 51.2(5) . .
O33 U3 O29 76.8(6) . .
O8 U4 O7 179.4(9) . .
O8 U4 O18 85.7(6) . .
O7 U4 O18 93.8(8) . .
O8 U4 O22 85.9(8) . 1_565
O7 U4 O22 94.2(9) . 1_565
O18 U4 O22 74.5(6) . 1_565
O8 U4 O34 88.4(8) . .
O7 U4 O34 92.2(9) . .
O18 U4 O34 157.8(7) . .
O22 U4 O34 83.7(7) 1_565 .
O8 U4 O26 90.7(7) . .
O7 U4 O26 88.9(7) . .
O18 U4 O26 74.8(6) . .
O22 U4 O26 149.3(6) 1_565 .
O34 U4 O26 126.8(6) . .
O8 U4 O25 93.7(7) . .
O7 U4 O25 86.4(8) . .
O18 U4 O25 127.0(7) . .
O22 U4 O25 158.4(7) 1_565 .
O34 U4 O25 74.8(7) . .
O26 U4 O25 52.2(6) . .
O9 U5 O10 175.8(12) . .
O9 U5 O35 86.6(9) . .
O10 U5 O35 95.9(7) . .
O9 U5 O37 91.2(10) . .
O10 U5 O37 86.2(9) . .
O35 U5 O37 75.8(6) . .
O9 U5 O49 90.4(12) . .
O10 U5 O49 86.0(10) . .
O35 U5 O49 158.1(9) . .
O37 U5 O49 82.7(9) . .
O9 U5 O41 90.8(9) . .
O10 U5 O41 90.3(9) . .
O35 U5 O41 128.4(7) . .
O37 U5 O41 155.9(7) . .
O49 U5 O41 73.3(9) . .
O9 U5 O42 86.0(10) . .
O10 U5 O42 97.9(9) . .
O35 U5 O42 73.8(6) . .
O37 U5 O42 149.5(6) . .
O49 U5 O42 127.7(9) . .
O41 U5 O42 54.6(7) . .
O9 U5 C46 90.5(10) . .
O11 U6 O12 175.7(9) . .
O11 U6 O35 89.7(7) . .
O12 U6 O35 94.6(7) . .
O11 U6 O38 89.1(8) . .
O12 U6 O38 91.6(7) . .
O35 U6 O38 74.5(6) . .
O11 U6 O50 89.1(7) . .
O12 U6 O50 86.8(7) . .
O35 U6 O50 158.5(6) . .
O38 U6 O50 84.0(7) . .
O11 U6 O45 88.9(7) . .
O12 U6 O45 88.7(7) . .
O35 U6 O45 129.3(5) . .
O38 U6 O45 156.1(6) . .
O50 U6 O45 72.1(6) . .
O11 U6 O46 92.1(8) . .
O12 U6 O46 89.2(8) . .
O35 U6 O46 77.7(5) . .
O38 U6 O46 152.1(6) . .
O50 U6 O46 123.9(5) . .
O45 U6 O46 51.8(5) . .
O14 U7 O13 177.9(8) . .
O14 U7 O39 85.4(7) . 1_565
O13 U7 O39 92.6(7) . 1_565
O14 U7 O36 88.9(8) . .
O13 U7 O36 91.4(8) . .
O39 U7 O36 77.9(6) 1_565 .
O14 U7 O51 87.6(7) . .
O13 U7 O51 91.4(7) . .
O39 U7 O51 82.9(7) 1_565 .
O36 U7 O51 160.7(6) . .
O14 U7 O48 91.2(7) . .
O13 U7 O48 90.9(7) . .
O39 U7 O48 149.9(6) 1_565 .
O36 U7 O48 72.1(5) . .
O51 U7 O48 126.9(6) . .
O14 U7 O47 93.0(7) . .
O13 U7 O47 88.5(7) . .
O39 U7 O47 156.3(6) 1_565 .
O36 U7 O47 125.7(6) . .
O51 U7 O47 73.4(6) . .
O48 U7 O47 53.6(5) . .
O16 U8 O15 176.5(8) . .
O16 U8 O36 89.5(8) . .
O15 U8 O36 87.5(7) . .
O16 U8 O40 86.0(8) . 1_565
O15 U8 O40 94.9(9) . 1_565
O36 U8 O40 77.2(6) . 1_565
O16 U8 O52 91.7(8) . .
O15 U8 O52 91.7(8) . .
O36 U8 O52 159.2(7) . .
O40 U8 O52 82.2(6) 1_565 .
O16 U8 O43 92.3(8) . .
O15 U8 O43 88.3(8) . .
O36 U8 O43 128.7(6) . .
O40 U8 O43 154.0(6) 1_565 .
O52 U8 O43 71.9(6) . .
O16 U8 O44 87.6(7) . .
O15 U8 O44 90.0(8) . .
O36 U8 O44 75.6(6) . .
O40 U8 O44 152.1(6) 1_565 .
O52 U8 O44 125.1(6) . .
O43 U8 O44 53.3(6) . .
U1 O17 U2 130.8(7) . .
U1 O17 H17 120.5 . .
U2 O17 H17 106.4 . .
U4 O18 U3 139.1(7) . .
U4 O18 H18 110.6 . .
U3 O18 H18 99.1 . .
C6 O19 U1 144(2) . .
C6 O20 U2 144(2) . .
C7 O21 U3 141(2) . 1_545
C7 O22 U4 146(2) . 1_545
C16 O23 U1 95.0(13) . .
C16 O24 U1 98.4(13) . .
C17 O25 U4 90.3(15) . .
C17 O26 U4 93.8(15) . .
C26 O27 U2 92.1(14) . .
C26 O28 U2 97.5(13) . .
C27 O29 U3 94.7(13) . .
C27 O30 U3 96.5(13) . .
U2 O32 H32A 99.3 . .
U2 O32 H32B 110.5 . .
H32A O32 H32B 115.0 . .
U3 O33 H33A 108.8 . .
U3 O33 H33B 93.7 . .
H33A O33 H33B 100.4 . .
U5 O35 U6 132.2(7) . .
U5 O35 H35 116.4 . .
U6 O35 H35 105.6 . .
U8 O36 U7 131.9(8) . .
U8 O36 H36 108.1 . .
U7 O36 H36 117.2 . .
C36 O37 U5 141.8(19) . .
C36 O38 U6 143.3(17) . .
C37 O39 U7 139.9(18) . 1_545
C37 O40 U8 145.3(18) . 1_545
C46 O41 U5 90.3(17) . .
C46 O42 U5 93(2) . .
C47 O43 U8 93.5(13) . .
C47 O44 U8 93.2(16) . .
C56 O45 U6 97.6(14) . .
C56 O46 U6 97.1(15) . .
C57 O47 U7 91.8(11) . .
C57 O48 U7 93.9(13) . .
U6 O50 H50A 146.8 . .
U6 O50 H50B 121.5 . .
H50A O50 H50B 91.7 . .
U8 O52 H52A 113.5 . .
U8 O52 H52B 124.5 . .
H52A O52 H52B 89.4 . .
H53A O53 H53B 110.9 . .
H54A O54 H54B 113.0 . .
H56A O56 H56B 118.9 . .
C6 C1 C10 106(3) . .
C6 C1 C5 119(3) . .
C10 C1 C5 116(3) . .
C6 C1 C2 111(3) . .
C10 C1 C2 109(3) . .
C5 C1 C2 95(2) . .
C9 C2 C3 122(3) . .
C9 C2 C8 102(2) . .
C3 C2 C8 105(2) . .
C9 C2 C1 116(3) . .
C3 C2 C1 103(2) . .
C8 C2 C1 108(2) . .
C4 C3 C2 107(2) . .
C4 C3 C7 115(2) . .
C2 C3 C7 106(2) . .
C4 C3 H3 109.3 . .
C2 C3 H3 109.3 . .
C7 C3 H3 109.3 . .
C3 C4 C5 101(2) . .
C3 C4 H4A 111.6 . .
C5 C4 H4A 111.6 . .
C3 C4 H4B 111.6 . .
C5 C4 H4B 111.6 . .
H4A C4 H4B 109.4 . .
C4 C5 C1 112(2) . .
C4 C5 H5A 109.2 . .
C1 C5 H5A 109.2 . .
C4 C5 H5B 109.2 . .
C1 C5 H5B 109.2 . .
H5A C5 H5B 107.9 . .
O19 C6 O20 121(3) . .
O19 C6 C1 118(3) . .
O20 C6 C1 120(3) . .
O22 C7 O21 120(3) . .
O22 C7 C3 121(3) . .
O21 C7 C3 117(3) . .
C2 C8 H8A 109.5 . .
C2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C2 C9 H9A 109.5 . .
C2 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C2 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C1 C10 H10A 109.5 . .
C1 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C1 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C12 C11 C16 113.3(18) . .
C12 C11 C15 107(2) . .
C16 C11 C15 111.3(19) . .
C12 C11 H11 108.3 . .
C16 C11 H11 108.3 . .
C15 C11 H11 108.3 . .
C18 C12 C13 109(2) . .
C18 C12 C11 112(2) . .
C13 C12 C11 106.1(17) . .
C18 C12 C19 110(2) . .
C13 C12 C19 111(2) . .
C11 C12 C19 109(2) . .
C12 C13 C17 116(2) . .
C12 C13 C20 112.6(19) . .
C17 C13 C20 108.3(19) . .
C12 C13 C14 101(2) . .
C17 C13 C14 109.7(19) . .
C20 C13 C14 109(2) . .
C13 C14 C15 108(2) . .
C13 C14 H14A 110.1 . .
C15 C14 H14A 110.1 . .
C13 C14 H14B 110.1 . .
C15 C14 H14B 110.1 . .
H14A C14 H14B 108.4 . .
C11 C15 C14 100(2) . .
C11 C15 H15A 111.8 . .
C14 C15 H15A 111.8 . .
C11 C15 H15B 111.8 . .
C14 C15 H15B 111.8 . .
H15A C15 H15B 109.6 . .
O24 C16 O23 115.1(17) . .
O24 C16 C11 123(2) . .
O23 C16 C11 122(2) . .
O26 C17 O25 123(2) . .
O26 C17 C13 120(2) . .
O25 C17 C13 116(2) . .
C12 C18 H18A 109.5 . .
C12 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C12 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C12 C19 H19A 109.5 . .
C12 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C12 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C13 C20 H20A 109.5 . .
C13 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C13 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C26 C21 C25 120(3) . .
C26 C21 C22 112(2) . .
C25 C21 C22 111(2) . .
C26 C21 H21 103.8 . .
C25 C21 H21 103.8 . .
C22 C21 H21 103.8 . .
C29 C22 C28 111(2) . .
C29 C22 C23 110(2) . .
C28 C22 C23 118(2) . .
C29 C22 C21 109(3) . .
C28 C22 C21 109(2) . .
C23 C22 C21 98.0(19) . .
C30 C23 C22 104(2) . .
C30 C23 C24 115(2) . .
C22 C23 C24 106.1(9) . .
C30 C23 C27 110.8(19) . .
C22 C23 C27 109(2) . .
C24 C23 C27 111(2) . .
C23 C24 C25 103.0(19) . .
C23 C24 H24A 105.7 . .
C25 C24 H24A 105.8 . .
C23 C24 H24B 120.6 . .
C25 C24 H24B 111.4 . .
H24A C24 H24B 109.3 . .
C21 C25 C24 102(2) . .
C21 C25 H25A 111.4 . .
C24 C25 H25A 111.4 . .
C21 C25 H25B 111.4 . .
C24 C25 H25B 111.4 . .
H25A C25 H25B 109.3 . .
O28 C26 O27 118(2) . .
O28 C26 C21 124(2) . .
O27 C26 C21 118(2) . .
O29 C27 O30 117(2) . .
O29 C27 C23 124.4(18) . .
O30 C27 C23 118.0(18) . .
C22 C28 H28A 109.5 . .
C22 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C22 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C22 C29 H29A 109.8 . .
C22 C29 H29B 109.0 . .
H29A C29 H29B 109.5 . .
C22 C29 H29C 109.6 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C23 C30 H30A 109.5 . .
C23 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C23 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C36 C31 C32 119(2) . .
C36 C31 C35 112(2) . .
C32 C31 C35 106(2) . .
C36 C31 H31 106.2 . .
C32 C31 H31 106.2 . .
C35 C31 H31 106.2 . .
C31 C32 C39 110(2) . .
C31 C32 C33 108(2) . .
C39 C32 C33 113(2) . .
C31 C32 C38 111(2) . .
C39 C32 C38 106(2) . .
C33 C32 C38 109(2) . .
C40 C33 C32 107(2) . .
C40 C33 C37 111(3) . .
C32 C33 C37 113(2) . .
C40 C33 C34 112(3) . .
C32 C33 C34 97(2) . .
C37 C33 C34 117(3) . .
C35 C34 C33 109(2) . .
C35 C34 H34C 109.8 . .
C33 C34 H34C 109.8 . .
C35 C34 H34D 109.8 . .
C33 C34 H34D 109.8 . .
H34C C34 H34D 108.3 . .
C31 C35 C34 103(2) . .
C31 C35 H35A 111.1 . .
C34 C35 H35A 111.1 . .
C31 C35 H35B 111.1 . .
C34 C35 H35B 111.1 . .
H35A C35 H35B 109.1 . .
O37 C36 O38 124(2) . .
O37 C36 C31 118(2) . .
O38 C36 C31 116(2) . .
O40 C37 O39 124(3) . .
O40 C37 C33 119(2) . .
O39 C37 C33 116(3) . .
C32 C38 H38A 109.5 . .
C32 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C32 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C32 C39 H39A 109.5 . .
C32 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C32 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C33 C40 H40A 109.9 . .
C33 C40 H40B 109.3 . .
H40A C40 H40B 109.5 . .
C33 C40 H40C 109.2 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C46 C41 C45 118(2) . .
C46 C41 C42 111(2) . .
C45 C41 C42 103.0(14) . .
C46 C41 H41 107.9 . .
C45 C41 H41 107.9 . .
C42 C41 H41 107.9 . .
C43 C42 C48 109.9(15) . .
C43 C42 C49 116.8(15) . .
C48 C42 C49 108.1(13) . .
C43 C42 C41 103.0(14) . .
C48 C42 C41 110.2(15) . .
C49 C42 C41 108.7(15) . .
C50 C43 C42 110.4(13) . .
C50 C43 C47 113.3(18) . .
C42 C43 C47 114.2(17) . .
C50 C43 C44 109.0(17) . .
C42 C43 C44 97.0(14) . .
C47 C43 C44 111.7(16) . .
C45 C44 C43 110.0(17) . .
C45 C44 H44A 109.7 . .
C43 C44 H44A 109.7 . .
C45 C44 H44B 109.7 . .
C43 C44 H44B 109.7 . .
H44A C44 H44B 108.2 . .
C44 C45 C41 103.5(17) . .
C44 C45 H45A 111.1 . .
C41 C45 H45A 111.1 . .
C44 C45 H45B 111.1 . .
C41 C45 H45B 111.1 . .
H45A C45 H45B 109.0 . .
O42 C46 O41 121(3) . .
O42 C46 C41 120(3) . .
O41 C46 C41 119(3) . .
O43 C47 O44 120(2) . .
O43 C47 C43 124(2) . .
O44 C47 C43 116(2) . .
C42 C48 H48A 108.0 . .
C42 C48 H48B 109.0 . .
H48A C48 H48B 113.0 . .
C42 C48 H48C 108.0 . .
H48A C48 H48C 107.0 . .
H48B C48 H48C 112.0 . .
C42 C49 H49C 115.6 . .
C42 C49 H49D 109.4 . .
H49C C49 H49D 109.5 . .
C42 C49 H49E 103.2 . .
H49C C49 H49E 109.5 . .
H49D C49 H49E 109.5 . .
C43 C50 H50C 109.5 . .
C43 C50 H50D 109.5 . .
H50C C50 H50D 109.5 . .
C43 C50 H50E 109.5 . .
H50C C50 H50E 109.5 . .
H50D C50 H50E 109.5 . .
C56 C51 C55 119.0(19) . .
C56 C51 C52 112.4(18) . .
C55 C51 C52 104.3(14) . .
C56 C51 H51 106.8 . .
C55 C51 H51 106.8 . .
C52 C51 H51 106.8 . .
C53 C52 C58 111.3(14) . .
C53 C52 C59 114.6(14) . .
C58 C52 C59 107.0(14) . .
C53 C52 C51 104.9(14) . .
C58 C52 C51 110.2(15) . .
C59 C52 C51 108.8(14) . .
C60 C53 C52 109.3(12) . .
C60 C53 C57 113.2(16) . .
C52 C53 C57 114.9(16) . .
C60 C53 C54 106.2(13) . .
C52 C53 C54 99.8(13) . .
C57 C53 C54 112.3(15) . .
C55 C54 C53 111.4(16) . .
C55 C54 H54C 109.3 . .
C53 C54 H54C 109.3 . .
C55 C54 H54D 109.3 . .
C53 C54 H54D 109.3 . .
H54C C54 H54D 108.0 . .
C54 C55 C51 103.7(17) . .
C54 C55 H55C 111.0 . .
C51 C55 H55C 111.0 . .
C54 C55 H55D 111.0 . .
C51 C55 H55D 111.0 . .
H55C C55 H55D 109.0 . .
O46 C56 O45 113(2) . .
O46 C56 C51 123(2) . .
O45 C56 C51 123(2) . .
O47 C57 O48 120.6(18) . .
O47 C57 C53 118.0(19) . .
O48 C57 C53 121.0(19) . .
C52 C58 H58C 109.5 . .
C52 C58 H58D 109.5 . .
H58C C58 H58D 109.5 . .
C52 C58 H58E 109.5 . .
H58C C58 H58E 109.5 . .
H58D C58 H58E 109.5 . .
C52 C59 H59A 109.5 . .
C52 C59 H59B 109.5 . .
H59A C59 H59B 109.5 . .
C52 C59 H59C 109.5 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
C53 C60 H60A 109.5 . .
C53 C60 H60B 109.5 . .
H60A C60 H60B 109.5 . .
C53 C60 H60C 109.5 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O2 1.701(18) .
U1 O1 1.80(2) .
U1 O17 2.291(13) .
U1 O19 2.413(15) .
U1 O31 2.414(16) .
U1 O24 2.437(16) .
U1 O23 2.501(17) .
U2 O3 1.74(2) .
U2 O4 1.83(2) .
U2 O20 2.318(18) .
U2 O17 2.334(14) .
U2 O32 2.348(14) .
U2 O28 2.410(15) .
U2 O27 2.496(17) .
U3 O6 1.82(2) .
U3 O5 1.862(14) .
U3 O18 2.262(13) .
U3 O21 2.343(19) 1_565
U3 O30 2.440(18) .
U3 O33 2.456(18) .
U3 O29 2.525(16) .
U4 O8 1.756(16) .
U4 O7 1.82(2) .
U4 O18 2.254(13) .
U4 O22 2.40(2) 1_565
U4 O34 2.413(18) .
U4 O26 2.508(16) .
U4 O25 2.582(19) .
U5 O9 1.61(3) .
U5 O10 1.78(2) .
U5 O35 2.301(12) .
U5 O37 2.38(2) .
U5 O49 2.39(2) .
U5 O41 2.42(3) .
U5 O42 2.42(2) .
U6 O11 1.698(18) .
U6 O12 1.76(2) .
U6 O35 2.305(14) .
U6 O38 2.336(17) .
U6 O50 2.384(16) .
U6 O45 2.420(13) .
U6 O46 2.47(2) .
U7 O14 1.729(18) .
U7 O13 1.748(14) .
U7 O39 2.35(2) 1_565
U7 O36 2.354(15) .
U7 O51 2.426(16) .
U7 O48 2.43(2) .
U7 O47 2.478(16) .
U8 O16 1.61(2) .
U8 O15 1.814(18) .
U8 O36 2.244(15) .
U8 O40 2.327(19) 1_565
U8 O52 2.43(2) .
U8 O43 2.466(18) .
U8 O44 2.47(2) .
O17 H17 0.9030 .
O18 H18 0.9179 .
O19 C6 1.23(4) .
O20 C6 1.30(3) .
O21 C7 1.34(4) .
O21 U3 2.343(19) 1_545
O22 C7 1.15(3) .
O22 U4 2.40(2) 1_545
O23 C16 1.27(3) .
O24 C16 1.26(3) .
O25 C17 1.28(3) .
O26 C17 1.27(3) .
O27 C26 1.28(3) .
O28 C26 1.23(3) .
O29 C27 1.21(3) .
O30 C27 1.30(2) .
O32 H32A 0.8021 .
O32 H32B 0.9901 .
O33 H33A 0.8631 .
O33 H33B 0.9778 .
O35 H35 0.9909 .
O36 H36 0.8871 .
O37 C36 1.20(3) .
O38 C36 1.33(3) .
O39 C37 1.27(3) .
O39 U7 2.35(2) 1_545
O40 C37 1.23(3) .
O40 U8 2.327(19) 1_545
O41 C46 1.33(4) .
O42 C46 1.22(4) .
O43 C47 1.27(3) .
O44 C47 1.28(3) .
O45 C56 1.31(3) .
O46 C56 1.25(3) .
O47 C57 1.27(3) .
O48 C57 1.28(3) .
O50 H50A 0.8374 .
O50 H50B 0.7841 .
O52 H52A 0.9844 .
O52 H52B 0.8784 .
O53 H53A 0.8415 .
O53 H53B 0.8958 .
O54 H54A 0.9762 .
O54 H54B 0.8759 .
O56 H56A 0.9910 .
O56 H56B 0.7498 .
C1 C6 1.48(5) .
C1 C10 1.55(4) .
C1 C5 1.55(4) .
C1 C2 1.55(4) .
C2 C9 1.46(4) .
C2 C3 1.516(10) .
C2 C8 1.525(10) .
C3 C4 1.49(4) .
C3 C7 1.524(10) .
C3 H3 1.0000 .
C4 C5 1.523(10) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.48(3) .
C11 C16 1.521(10) .
C11 C15 1.57(3) .
C11 H11 1.0000 .
C12 C18 1.45(4) .
C12 C13 1.46(3) .
C12 C19 1.61(3) .
C13 C17 1.52(3) .
C13 C20 1.54(3) .
C13 C14 1.54(3) .
C14 C15 1.59(4) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C26 1.49(4) .
C21 C25 1.55(4) .
C21 C22 1.59(4) .
C21 H21 1.0000 .
C22 C29 1.51(4) .
C22 C28 1.53(4) .
C22 C23 1.531(10) .
C23 C30 1.522(10) .
C23 C24 1.530(10) .
C23 C27 1.58(3) .
C24 C25 1.60(4) .
C24 H24A 0.9899 .
C24 H24B 0.9896 .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9798 .
C29 H29B 0.9801 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C36 1.49(3) .
C31 C32 1.51(3) .
C31 C35 1.55(3) .
C31 H31 1.0000 .
C32 C39 1.516(10) .
C32 C33 1.52(4) .
C32 C38 1.526(10) .
C33 C40 1.515(10) .
C33 C37 1.53(4) .
C33 C34 1.62(4) .
C34 C35 1.56(4) .
C34 H34C 0.9900 .
C34 H34D 0.9900 .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9801 .
C40 H40B 0.9801 .
C40 H40C 0.9800 .
C41 C46 1.46(3) .
C41 C45 1.58(3) .
C41 C42 1.63(3) .
C41 H41 1.0000 .
C42 C43 1.53(2) .
C42 C48 1.523(8) .
C42 C49 1.54(2) .
C43 C50 1.487(13) .
C43 C47 1.519(8) .
C43 C44 1.59(3) .
C44 C45 1.526(8) .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C48 H48A 0.9700 .
C48 H48B 0.9100 .
C48 H48C 0.9799 .
C49 H49C 0.9800 .
C49 H49D 0.9794 .
C49 H49E 0.9802 .
C50 H50C 0.9800 .
C50 H50D 0.9800 .
C50 H50E 0.9800 .
C51 C56 1.46(3) .
C51 C55 1.58(3) .
C51 C52 1.62(3) .
C51 H51 1.0000 .
C52 C53 1.52(2) .
C52 C58 1.525(8) .
C52 C59 1.54(2) .
C53 C60 1.499(9) .
C53 C57 1.515(8) .
C53 C54 1.58(2) .
C54 C55 1.523(8) .
C54 H54C 0.9900 .
C54 H54D 0.9900 .
C55 H55C 0.9900 .
C55 H55D 0.9900 .
C58 H58C 0.9800 .
C58 H58D 0.9800 .
C58 H58E 0.9800 .
C59 H59A 0.9800 .
C59 H59B 0.9800 .
C59 H59C 0.9800 .
C60 H60A 0.9800 .
C60 H60B 0.9800 .
C60 H60C 0.9800 .
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
O17 H17 O53 0.90 2.41 3.17(3) 142.3 .
O18 H18 O54 0.92 2.17 3.04(3) 157.8 .
O32 H32A O20 0.80 2.65 3.04(2) 112.1 .
O32 H32B O58 0.99 1.74 2.63(3) 147.3 2_645
O33 H33A O27 0.86 1.87 2.64(3) 147.5 2_655
O35 H35 O55 0.99 2.06 3.00(3) 159.4 .
O36 H36 O56 0.89 2.26 3.07(3) 151.8 .
O50 H50A O25 0.84 1.86 2.65(2) 156.3 .
O50 H50B O53 0.78 1.91 2.54(3) 136.8 2_656
O52 H52A O57 0.98 1.72 2.59(3) 144.5 1_566
O53 H53A O24 0.84 2.01 2.84(2) 168.7 .
O53 H53B O28 0.90 1.95 2.78(2) 154.5 .
O54 H54A O26 0.98 1.83 2.75(2) 155.5 .
O56 H56A O25 0.99 2.50 3.39(3) 149.1 2_556
O56 H56B O48 0.75 2.01 2.75(2) 167.0 .
