#------------------------------------------------------------------------------
#$Date: 2020-06-25 04:43:42 +0300 (Thu, 25 Jun 2020) $
#$Revision: 253431 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/07/7240779.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_7240779
loop_
_publ_author_name
'Andreev, Grigory'
'Budantseva, Nina'
'Levtsova, Anastasiya'
_publ_section_title
;
 Variability of structural motifs in the crystal structure of U(VI)
 complexes with p-methoxybenzoic acid
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00681E
_journal_year                    2020
_chemical_formula_sum            'C90 H88 N4 O40 U4'
_chemical_formula_weight         2817.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-04-30 deposited with the CCDC.	2020-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                79.1990(10)
_cell_angle_beta                 83.7980(10)
_cell_angle_gamma                84.0170(10)
_cell_formula_units_Z            1
_cell_length_a                   9.6028(2)
_cell_length_b                   12.4495(3)
_cell_length_c                   20.1988(5)
_cell_measurement_reflns_used    9100
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.09
_cell_measurement_theta_min      3.34
_cell_volume                     2349.37(10)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            56365
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.138
_diffrn_reflns_theta_min         2.974
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    6.966
_exptl_absorpt_correction_T_max  0.588
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.992
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.065
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.741
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         17812
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0300P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0670
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13499
_reflns_number_total             17812
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ce00681e2.cif
_cod_data_source_block           u5_CCDC1
_cod_database_code               7240779
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.722
_shelx_estimated_absorpt_t_max   0.722
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 1.30492(2) 0.26341(2) 0.39914(2) 0.01974(3) Uani 1 1 d . . . . .
N1 N 0.6606(3) 0.2191(3) 0.52251(14) 0.0274(6) Uani 1 1 d . . . . .
H1 H 0.577754 0.252491 0.520014 0.033 Uiso 1 1 calc R U . . .
C1 C 1.2418(3) 0.2604(3) 0.61800(16) 0.0245(7) Uani 1 1 d . . . . .
O1 O 1.2207(2) 0.39851(19) 0.38607(11) 0.0249(5) Uani 1 1 d . . . . .
N2 N 0.8832(3) 0.1898(3) 0.52575(15) 0.0392(9) Uani 1 1 d . . . . .
H2A H 0.970294 0.200368 0.525675 0.047 Uiso 1 1 calc R U . . .
U2 U 0.39207(2) 0.31789(2) 0.06923(2) 0.01388(3) Uani 1 1 d . . . . .
C2 C 1.1083(3) 0.2553(3) 0.65206(16) 0.0265(7) Uani 1 1 d . . . . .
H2 H 1.031734 0.251798 0.628204 0.032 Uiso 1 1 calc R U . . .
O2 O 1.3894(2) 0.1283(2) 0.41332(12) 0.0298(5) Uani 1 1 d . . . . .
C19 C 0.8845(3) 0.0932(3) 0.21184(16) 0.0244(7) Uani 1 1 d . . . . .
H19 H 0.896718 0.081247 0.167409 0.029 Uiso 1 1 calc R U . . .
O18 O 0.5476(2) 0.51866(17) -0.09417(10) 0.0201(4) Uani 1 1 d . . . . .
C18 C 0.9914(3) 0.1314(3) 0.23862(15) 0.0205(6) Uani 1 1 d . . . . .
H18 H 1.073994 0.147649 0.211705 0.025 Uiso 1 1 calc R U . . .
O17 O 0.5532(2) 0.35645(18) -0.02518(10) 0.0199(4) Uani 1 1 d . . . . .
C17 C 0.9766(3) 0.1459(2) 0.30606(15) 0.0161(6) Uani 1 1 d . . . . .
O16 O 0.0365(2) -0.23563(18) -0.00064(12) 0.0236(5) Uani 1 1 d . . . . .
O15 O 0.2569(2) 0.15838(17) 0.10438(11) 0.0209(5) Uani 1 1 d . . . . .
C15 C 1.5512(3) 0.3426(3) 0.32514(16) 0.0213(6) Uani 1 1 d . . . . .
O14 O 0.3953(2) 0.16550(17) 0.00979(10) 0.0187(4) Uani 1 1 d . . . . .
C14 C 1.6873(3) 0.4096(2) 0.21549(15) 0.0180(6) Uani 1 1 d . . . . .
H14 H 1.614161 0.394586 0.192934 0.022 Uiso 1 1 calc R U . . .
O13 O 0.5279(2) 0.24967(17) 0.11819(10) 0.0193(4) Uani 1 1 d . . . . .
C13 C 1.8056(3) 0.4538(2) 0.17866(15) 0.0175(6) Uani 1 1 d . . . . .
H13 H 1.810303 0.470594 0.131667 0.021 Uiso 1 1 calc R U . . .
O12 O 0.2549(2) 0.38989(18) 0.02202(11) 0.0204(4) Uani 1 1 d . . . . .
C12 C 1.9160(3) 0.4727(2) 0.21249(15) 0.0154(5) Uani 1 1 d . . . . .
O11 O 0.6588(2) 0.0385(2) 0.21754(12) 0.0317(6) Uani 1 1 d . . . . .
C11 C 1.9089(3) 0.4497(3) 0.28320(15) 0.0200(6) Uani 1 1 d . . . . .
H11 H 1.983356 0.462456 0.305730 0.024 Uiso 1 1 calc R U . . .
O10 O 1.0801(2) 0.18637(19) 0.39985(11) 0.0233(5) Uani 1 1 d . . . . .
C10 C 1.7902(3) 0.4079(3) 0.31907(16) 0.0216(6) Uani 1 1 d . . . . .
H10 H 1.784680 0.392758 0.366098 0.026 Uiso 1 1 calc R U . . .
O9 O 1.2009(2) 0.21960(18) 0.30099(10) 0.0204(4) Uani 1 1 d . . . . .
C9 C 1.6782(3) 0.3879(2) 0.28580(14) 0.0164(6) Uani 1 1 d . . . . .
C8 C 1.2847(3) 0.2486(3) 0.86565(17) 0.0269(7) Uani 1 1 d . . . . .
H8A H 1.350071 0.186806 0.859296 0.040 Uiso 1 1 calc R U . . .
H8B H 1.248450 0.240698 0.912345 0.040 Uiso 1 1 calc R U . . .
H8C H 1.331550 0.314821 0.852997 0.040 Uiso 1 1 calc R U . . .
O8 O 2.0395(2) 0.51295(18) 0.18125(11) 0.0213(5) Uani 1 1 d . . . . .
O7 O 1.4548(2) 0.31339(19) 0.29534(11) 0.0229(5) Uani 1 1 d . . . . .
C7 C 1.2624(3) 0.2581(3) 0.54509(16) 0.0262(7) Uani 1 1 d . . . . .
O6 O 1.5357(2) 0.3343(2) 0.38925(11) 0.0300(6) Uani 1 1 d . . . . .
C6 C 1.3537(3) 0.2684(3) 0.65447(17) 0.0323(8) Uani 1 1 d . . . . .
H6 H 1.442761 0.275488 0.631825 0.039 Uiso 1 1 calc R U . . .
O5 O 1.1709(2) 0.2537(2) 0.82428(11) 0.0238(5) Uani 1 1 d . . . . .
C5 C 1.3362(3) 0.2660(3) 0.72315(17) 0.0287(8) Uani 1 1 d . . . . .
H5 H 1.413017 0.269920 0.746735 0.034 Uiso 1 1 calc R U . . .
O4 O 1.3787(2) 0.2821(3) 0.51036(11) 0.0384(7) Uani 1 1 d . . . . .
C4 C 1.2028(3) 0.2578(3) 0.75703(15) 0.0207(6) Uani 1 1 d . . . . .
O3 O 1.1656(2) 0.2347(2) 0.51314(11) 0.0246(5) Uani 1 1 d . . . . .
C3 C 1.0876(3) 0.2552(3) 0.72062(17) 0.0286(8) Uani 1 1 d . . . . .
H3 H 0.997381 0.253476 0.742615 0.034 Uiso 1 1 calc R U . . .
O19 O 0.7596(2) 0.21049(18) -0.30780(10) 0.0218(5) Uani 1 1 d . . . . .
C45 C 0.9129(7) 0.4442(6) 0.4906(4) 0.0314(18) Uiso 0.526(8) 1 d . . P A 1
H45A H 0.982261 0.418786 0.522138 0.047 Uiso 0.526(8) 1 calc R U P A 1
H45B H 0.892444 0.522058 0.487092 0.047 Uiso 0.526(8) 1 calc R U P A 1
H45C H 0.948274 0.427574 0.447026 0.047 Uiso 0.526(8) 1 calc R U P A 1
C46 C 0.6695(8) 0.4454(7) 0.5109(4) 0.032(2) Uiso 0.474(8) 1 d . . P A 2
H46A H 0.610406 0.423363 0.551633 0.049 Uiso 0.474(8) 1 calc R U P A 2
H46B H 0.625671 0.433136 0.472718 0.049 Uiso 0.474(8) 1 calc R U P A 2
H46C H 0.682897 0.521929 0.505914 0.049 Uiso 0.474(8) 1 calc R U P A 2
C44 C 0.7863(5) 0.3902(4) 0.5139(2) 0.0498(13) Uani 1 1 d . . . . .
C43 C 0.6909(4) 0.1079(3) 0.52964(17) 0.0293(8) Uani 1 1 d . . . . .
H43 H 0.627219 0.055479 0.532416 0.035 Uiso 1 1 calc R U . . .
C42 C 0.8324(4) 0.0890(4) 0.53188(19) 0.0366(9) Uani 1 1 d . . . . .
H42 H 0.884607 0.021217 0.536631 0.044 Uiso 1 1 calc R U . . .
C41 C 0.7791(4) 0.2681(3) 0.51999(17) 0.0328(9) Uani 1 1 d . . . . .
C40 C 0.8150(4) 0.0974(3) -0.29517(17) 0.0281(7) Uani 1 1 d . . . . .
H40A H 0.739230 0.051403 -0.280474 0.042 Uiso 1 1 calc R U . . .
H40B H 0.878893 0.086703 -0.260626 0.042 Uiso 1 1 calc R U . . .
H40C H 0.863919 0.078500 -0.336000 0.042 Uiso 1 1 calc R U . . .
C39 C 0.5690(3) 0.4153(2) -0.08375(15) 0.0154(6) Uani 1 1 d . . . . .
C38 C 0.6380(3) 0.2458(2) -0.13283(14) 0.0165(6) Uani 1 1 d . . . . .
H38 H 0.622579 0.204428 -0.089746 0.020 Uiso 1 1 calc R U . . .
C37 C 0.6833(3) 0.1937(2) -0.18742(15) 0.0173(6) Uani 1 1 d . . . . .
H37 H 0.696010 0.117510 -0.180950 0.021 Uiso 1 1 calc R U . . .
C36 C 0.7097(3) 0.2552(3) -0.25156(14) 0.0169(6) Uani 1 1 d . . . . .
C35 C 0.6870(3) 0.3697(2) -0.26207(14) 0.0168(6) Uani 1 1 d . . . . .
H35 H 0.702938 0.410728 -0.305231 0.020 Uiso 1 1 calc R U . . .
C34 C 0.6405(3) 0.4216(2) -0.20761(15) 0.0164(6) Uani 1 1 d . . . . .
H34 H 0.625796 0.497776 -0.214381 0.020 Uiso 1 1 calc R U . . .
C33 C 0.6155(3) 0.3602(2) -0.14246(14) 0.0146(5) Uani 1 1 d . . . . .
C32 C 0.0957(4) -0.2997(3) -0.05038(18) 0.0284(7) Uani 1 1 d . . . . .
H32A H 0.099784 -0.253993 -0.094350 0.043 Uiso 1 1 calc R U . . .
H32B H 0.038050 -0.358450 -0.049865 0.043 Uiso 1 1 calc R U . . .
H32C H 0.188812 -0.329577 -0.040290 0.043 Uiso 1 1 calc R U . . .
C31 C 0.2999(3) 0.1187(2) 0.05118(15) 0.0168(6) Uani 1 1 d . . . . .
C30 C 0.1225(3) -0.0178(2) 0.07850(15) 0.0165(6) Uani 1 1 d . . . . .
H30 H 0.088781 0.013903 0.115939 0.020 Uiso 1 1 calc R U . . .
C16 C 2.0400(3) 0.5664(3) 0.11138(16) 0.0248(7) Uani 1 1 d . . . . .
H16A H 2.046134 0.512014 0.082957 0.037 Uiso 1 1 calc R U . . .
H16B H 2.119254 0.609434 0.099572 0.037 Uiso 1 1 calc R U . . .
H16C H 1.954768 0.613348 0.105114 0.037 Uiso 1 1 calc R U . . .
C29 C 0.0585(3) -0.1035(2) 0.06518(15) 0.0192(6) Uani 1 1 d . . . . .
H29 H -0.018613 -0.129687 0.093191 0.023 Uiso 1 1 calc R U . . .
C28 C 0.1100(3) -0.1518(2) 0.00893(16) 0.0180(6) Uani 1 1 d . . . . .
C27 C 0.2266(3) -0.1140(2) -0.03274(15) 0.0182(6) Uani 1 1 d . . . . .
H27 H 0.261919 -0.147349 -0.069328 0.022 Uiso 1 1 calc R U . . .
C26 C 0.2892(3) -0.0262(2) -0.01901(15) 0.0167(6) Uani 1 1 d . . . . .
H26 H 0.365973 0.000316 -0.047068 0.020 Uiso 1 1 calc R U . . .
C25 C 0.2378(3) 0.0228(2) 0.03671(15) 0.0165(6) Uani 1 1 d . . . . .
C24 C 0.5178(4) 0.0402(4) 0.2487(2) 0.0430(10) Uani 1 1 d . . . . .
H24A H 0.455727 0.027076 0.217435 0.064 Uiso 1 1 calc R U . . .
H24B H 0.490534 0.110571 0.261272 0.064 Uiso 1 1 calc R U . . .
H24C H 0.512486 -0.015947 0.288378 0.064 Uiso 1 1 calc R U . . .
H24 H 0.173(4) 0.397(3) 0.177(2) 0.066(15) Uiso 1 1 d D . . . .
C23 C 1.0902(3) 0.1859(3) 0.33666(16) 0.0187(6) Uani 1 1 d . . . . .
C22 C 0.8506(3) 0.1224(3) 0.34487(16) 0.0234(7) Uani 1 1 d . . . . .
H22 H 0.840213 0.130794 0.389979 0.028 Uiso 1 1 calc R U . . .
C21 C 0.7404(3) 0.0868(3) 0.31800(17) 0.0253(7) Uani 1 1 d . . . . .
H21 H 0.656419 0.073023 0.344343 0.030 Uiso 1 1 calc R U . . .
C20 C 0.7578(3) 0.0722(3) 0.25079(17) 0.0229(7) Uani 1 1 d . . . . .
O20 O 0.2430(2) 0.33835(19) 0.17334(11) 0.0208(5) Uani 1 1 d D . . . .
H23 H 0.232(5) 0.293(3) 0.2178(14) 0.069(16) Uiso 1 1 d D . . . .
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
O1 U1 O2 179.26(10) . . ?
O1 U1 O7 88.86(9) . . ?
O2 U1 O7 91.64(9) . . ?
O1 U1 O6 91.24(9) . . ?
O2 U1 O6 88.61(10) . . ?
O7 U1 O6 53.52(7) . . ?
O1 U1 O10 90.74(9) . . ?
O2 U1 O10 89.46(9) . . ?
O7 U1 O10 121.94(7) . . ?
O6 U1 O10 175.00(7) . . ?
O1 U1 O4 92.48(10) . . ?
O2 U1 O4 86.80(11) . . ?
O7 U1 O4 120.97(7) . . ?
O6 U1 O4 67.45(7) . . ?
O10 U1 O4 117.05(7) . . ?
O1 U1 O9 91.44(9) . . ?
O2 U1 O9 89.25(10) . . ?
O7 U1 O9 69.29(7) . . ?
O6 U1 O9 122.66(7) . . ?
O10 U1 O9 52.68(7) . . ?
O4 U1 O9 169.08(7) . . ?
O1 U1 O3 86.80(9) . . ?
O2 U1 O3 92.63(9) . . ?
O7 U1 O3 171.16(7) . . ?
O6 U1 O3 118.84(7) . . ?
O10 U1 O3 65.86(7) . . ?
O4 U1 O3 51.63(7) . . ?
O9 U1 O3 118.49(7) . . ?
O1 U1 C15 89.83(10) . . ?
O2 U1 C15 90.36(10) . . ?
O7 U1 C15 26.77(8) . . ?
O6 U1 C15 26.75(8) . . ?
O10 U1 C15 148.69(8) . . ?
O4 U1 C15 94.20(8) . . ?
O9 U1 C15 96.01(8) . . ?
O3 U1 C15 145.39(8) . . ?
O1 U1 C23 90.94(9) . . ?
O2 U1 C23 89.56(10) . . ?
O7 U1 C23 95.75(8) . . ?
O6 U1 C23 149.13(8) . . ?
O10 U1 C23 26.20(7) . . ?
O4 U1 C23 143.17(8) . . ?
O9 U1 C23 26.48(7) . . ?
O3 U1 C23 92.02(8) . . ?
C15 U1 C23 122.49(9) . . ?
O1 U1 C7 89.33(10) . . ?
O2 U1 C7 89.95(10) . . ?
O7 U1 C7 146.62(8) . . ?
O6 U1 C7 93.21(8) . . ?
O10 U1 C7 91.40(8) . . ?
O4 U1 C7 25.91(7) . . ?
O9 U1 C7 144.08(7) . . ?
O3 U1 C7 25.73(7) . . ?
C15 U1 C7 119.91(9) . . ?
C23 U1 C7 117.60(8) . . ?
C41 N1 C43 109.8(3) . . ?
C6 C1 C2 118.3(3) . . ?
C6 C1 C7 121.4(3) . . ?
C2 C1 C7 120.3(3) . . ?
C41 N2 C42 110.2(3) . . ?
O13 U2 O12 177.96(9) . . ?
O13 U2 O18 87.50(9) . 2_665 ?
O12 U2 O18 90.75(9) . 2_665 ?
O13 U2 O17 90.81(9) . . ?
O12 U2 O17 90.05(9) . . ?
O18 U2 O17 84.16(7) 2_665 . ?
O13 U2 O14 91.64(8) . . ?
O12 U2 O14 90.37(9) . . ?
O18 U2 O14 158.89(7) 2_665 . ?
O17 U2 O14 74.76(7) . . ?
O13 U2 O15 89.73(9) . . ?
O12 U2 O15 91.18(9) . . ?
O18 U2 O15 147.23(7) 2_665 . ?
O17 U2 O15 128.54(7) . . ?
O14 U2 O15 53.79(7) . . ?
O13 U2 O20 89.83(8) . . ?
O12 U2 O20 88.75(9) . . ?
O18 U2 O20 76.43(7) 2_665 . ?
O17 U2 O20 160.53(7) . . ?
O14 U2 O20 124.67(7) . . ?
O15 U2 O20 70.92(7) . . ?
O13 U2 C31 92.48(9) . . ?
O12 U2 C31 89.16(9) . . ?
O18 U2 C31 174.11(8) 2_665 . ?
O17 U2 C31 101.72(8) . . ?
O14 U2 C31 26.99(7) . . ?
O15 U2 C31 26.90(7) . . ?
O20 U2 C31 97.69(8) . . ?
C3 C2 C1 121.0(3) . . ?
C18 C19 C20 120.6(3) . . ?
C39 O18 U2 146.3(2) . 2_665 ?
C19 C18 C17 120.4(3) . . ?
C39 O17 U2 143.09(19) . . ?
C22 C17 C18 118.5(3) . . ?
C22 C17 C23 119.8(3) . . ?
C18 C17 C23 121.7(2) . . ?
C28 O16 C32 117.7(2) . . ?
C31 O15 U2 93.29(17) . . ?
O6 C15 O7 118.9(3) . . ?
O6 C15 C9 120.4(3) . . ?
O7 C15 C9 120.7(3) . . ?
O6 C15 U1 59.79(14) . . ?
O7 C15 U1 59.09(14) . . ?
C9 C15 U1 178.1(2) . . ?
C31 O14 U2 93.82(16) . . ?
C13 C14 C9 120.3(3) . . ?
C12 C13 C14 119.5(3) . . ?
O8 C12 C13 124.5(3) . . ?
O8 C12 C11 114.8(3) . . ?
C13 C12 C11 120.7(2) . . ?
C20 O11 C24 117.3(3) . . ?
C10 C11 C12 119.2(3) . . ?
C23 O10 U1 95.51(16) . . ?
C11 C10 C9 120.9(3) . . ?
C23 O9 U1 93.60(18) . . ?
C14 C9 C10 119.4(3) . . ?
C14 C9 C15 120.4(3) . . ?
C10 C9 C15 120.3(3) . . ?
C12 O8 C16 117.5(2) . . ?
C15 O7 U1 94.14(17) . . ?
O3 C7 O4 116.9(3) . . ?
O3 C7 C1 121.9(3) . . ?
O4 C7 C1 121.2(3) . . ?
O3 C7 U1 59.18(15) . . ?
O4 C7 U1 57.72(16) . . ?
C1 C7 U1 177.6(3) . . ?
C15 O6 U1 93.46(17) . . ?
C5 C6 C1 121.7(3) . . ?
C4 O5 C8 117.9(2) . . ?
C6 C5 C4 119.4(3) . . ?
C7 O4 U1 96.37(19) . . ?
O5 C4 C5 125.6(3) . . ?
O5 C4 C3 114.7(3) . . ?
C5 C4 C3 119.7(3) . . ?
C7 O3 U1 95.09(17) . . ?
C2 C3 C4 119.7(3) . . ?
C36 O19 C40 116.0(2) . . ?
C46 C44 C41 114.4(5) . . ?
C45 C44 C41 123.2(5) . . ?
C42 C43 N1 106.5(3) . . ?
C43 C42 N2 106.5(4) . . ?
N2 C41 N1 107.0(3) . . ?
N2 C41 C44 128.2(3) . . ?
N1 C41 C44 124.8(4) . . ?
O18 C39 O17 122.9(3) . . ?
O18 C39 C33 118.5(3) . . ?
O17 C39 C33 118.6(3) . . ?
C37 C38 C33 120.2(3) . . ?
C36 C37 C38 120.1(3) . . ?
O19 C36 C37 123.9(3) . . ?
O19 C36 C35 115.8(3) . . ?
C37 C36 C35 120.3(3) . . ?
C34 C35 C36 119.5(3) . . ?
C35 C34 C33 120.5(3) . . ?
C38 C33 C34 119.3(3) . . ?
C38 C33 C39 119.9(3) . . ?
C34 C33 C39 120.8(3) . . ?
O15 C31 O14 118.7(3) . . ?
O15 C31 C25 120.6(2) . . ?
O14 C31 C25 120.7(2) . . ?
O15 C31 U2 59.80(14) . . ?
O14 C31 U2 59.19(14) . . ?
C25 C31 U2 172.7(2) . . ?
C29 C30 C25 120.9(3) . . ?
C30 C29 C28 119.5(3) . . ?
O16 C28 C27 124.6(3) . . ?
O16 C28 C29 114.8(3) . . ?
C27 C28 C29 120.6(3) . . ?
C26 C27 C28 119.2(3) . . ?
C27 C26 C25 120.6(3) . . ?
C30 C25 C26 119.2(3) . . ?
C30 C25 C31 119.2(3) . . ?
C26 C25 C31 121.6(2) . . ?
O10 C23 O9 118.2(3) . . ?
O10 C23 C17 120.2(2) . . ?
O9 C23 C17 121.6(3) . . ?
O10 C23 U1 58.30(15) . . ?
O9 C23 U1 59.92(15) . . ?
C17 C23 U1 178.4(2) . . ?
C21 C22 C17 121.8(3) . . ?
C22 C21 C20 118.8(3) . . ?
O11 C20 C19 114.7(3) . . ?
O11 C20 C21 125.3(3) . . ?
C19 C20 C21 120.0(3) . . ?
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 1.775(2) . ?
U1 O2 1.776(2) . ?
U1 O7 2.429(2) . ?
U1 O6 2.445(2) . ?
U1 O10 2.449(2) . ?
U1 O4 2.485(2) . ?
U1 O9 2.484(2) . ?
U1 O3 2.519(2) . ?
U1 C15 2.824(3) . ?
U1 C23 2.865(3) . ?
U1 C7 2.921(3) . ?
N1 C41 1.338(4) . ?
N1 C43 1.369(5) . ?
C1 C6 1.388(4) . ?
C1 C2 1.390(4) . ?
C1 C7 1.470(4) . ?
N2 C41 1.321(5) . ?
N2 C42 1.372(5) . ?
U2 O13 1.770(2) . ?
U2 O12 1.775(2) . ?
U2 O18 2.329(2) 2_665 ?
U2 O17 2.3312(19) . ?
U2 O14 2.424(2) . ?
U2 O15 2.438(2) . ?
U2 O20 2.452(2) . ?
U2 C31 2.816(3) . ?
C2 C3 1.377(4) . ?
C19 C18 1.375(4) . ?
C19 C20 1.397(4) . ?
O18 C39 1.263(4) . ?
C18 C17 1.398(4) . ?
O17 C39 1.272(4) . ?
C17 C22 1.396(4) . ?
C17 C23 1.481(4) . ?
O16 C28 1.373(3) . ?
O16 C32 1.432(4) . ?
O15 C31 1.276(3) . ?
C15 O6 1.273(4) . ?
C15 O7 1.275(4) . ?
C15 C9 1.484(4) . ?
O14 C31 1.281(3) . ?
C14 C13 1.393(4) . ?
C14 C9 1.390(4) . ?
C13 C12 1.384(4) . ?
C12 O8 1.378(3) . ?
C12 C11 1.399(4) . ?
O11 C20 1.362(4) . ?
O11 C24 1.430(4) . ?
C11 C10 1.378(4) . ?
O10 C23 1.271(4) . ?
C10 C9 1.394(4) . ?
O9 C23 1.280(3) . ?
C8 O5 1.435(4) . ?
O8 C16 1.443(4) . ?
C7 O3 1.273(4) . ?
C7 O4 1.284(3) . ?
C6 C5 1.374(5) . ?
O5 C4 1.352(4) . ?
C5 C4 1.390(4) . ?
C4 C3 1.400(4) . ?
O19 C36 1.376(3) . ?
O19 C40 1.439(4) . ?
C45 C44 1.442(8) . ?
C46 C44 1.254(9) . ?
C44 C41 1.510(6) . ?
C43 C42 1.359(5) . ?
C39 C33 1.484(4) . ?
C38 C37 1.390(4) . ?
C38 C33 1.397(4) . ?
C37 C36 1.388(4) . ?
C36 C35 1.399(4) . ?
C35 C34 1.389(4) . ?
C34 C33 1.403(4) . ?
C31 C25 1.478(4) . ?
C30 C29 1.368(4) . ?
C30 C25 1.396(4) . ?
C29 C28 1.403(4) . ?
C28 C27 1.393(4) . ?
C27 C26 1.385(4) . ?
C26 C25 1.399(4) . ?
C22 C21 1.386(4) . ?
C21 C20 1.393(4) . ?
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
_geom_hbond_publ_flag
N1 H1 O4 0.86 1.93 2.763(4) 161.7 1_455 yes
O20 H23 O9 0.968(18) 1.77(2) 2.733(3) 175(4) 1_455 yes
N2 H2A O3 0.86 1.95 2.801(3) 172.3 . yes
C8 H8B O14 0.96 2.52 3.160(4) 123.7 1_656 yes
C43 H43 O2 0.93 2.36 3.095(4) 136.0 2_756 yes
C16 H16C O5 0.96 2.51 3.222(4) 130.5 2_866 yes
C27 H27 O13 0.93 2.48 3.282(3) 143.9 2_655 yes
O20 H24 O8 0.949(18) 1.834(19) 2.783(3) 178(4) 1_355 yes
