#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:52:43 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179544 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/13/4501385.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_4501385
loop_
_publ_author_name
'Kerr, Andrew T.'
'Cahill, Christopher L.'
_publ_section_title
;
 Crystal Engineering with the Uranyl Cation III. Mixed Aliphatic
 Dicarboxylate/Aromatic Dipyridyl Coordination Polymers: Synthesis,
 Structures, and Speciation
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5634
_journal_paper_doi               10.1021/cg2011869
_journal_volume                  11
_journal_year                    2011
_chemical_formula_sum            'C39 H58 N2 O18 U2'
_chemical_formula_weight         1318.93
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 118.76
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.4837(8)
_cell_length_b                   15.9313(5)
_cell_length_c                   25.4808(11)
_cell_measurement_reflns_used    77054
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.499
_cell_measurement_theta_min      5.114
_cell_volume                     9068.8(6)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'Crystal Maker (Palmer, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Gualardi, 1993)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART, Bruker APEXII CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            75377
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.28
_diffrn_reflns_theta_min         1.57
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Siemens SMART'
_exptl_absorpt_coefficient_mu    7.208
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6588
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, G. Sheldrick (1999)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             5072
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         2.101
_refine_diff_density_min         -1.054
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         10187
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0263
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0219P)²+20.6863P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                8167
_reflns_number_total             10187
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg2011869_si_001.cif
_cod_data_source_block           Compound7
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4501385
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.6619(2) 0.8783(3) 0.3897(2) 0.0448(11) Uani 1 1 d .
C2 C 0.6336(2) 0.9114(3) 0.4257(2) 0.0453(11) Uani 1 1 d .
H2A H 0.6259 0.8646 0.4453 0.054 Uiso 1 1 calc R
H2B H 0.6620 0.9483 0.4567 0.054 Uiso 1 1 calc R
C3 C 0.5758(2) 0.9588(3) 0.3899(2) 0.0494(12) Uani 1 1 d .
H3A H 0.5478 0.9232 0.3577 0.059 Uiso 1 1 calc R
H3B H 0.5836 1.0077 0.3720 0.059 Uiso 1 1 calc R
C4 C 0.54732(19) 0.9871(3) 0.42732(19) 0.0443(11) Uani 1 1 d .
H4A H 0.5763 1.0193 0.4612 0.053 Uiso 1 1 calc R
H4B H 0.5367 0.9381 0.4428 0.053 Uiso 1 1 calc R
C5 C 0.4917(2) 1.0403(3) 0.39197(19) 0.0450(11) Uani 1 1 d .
H5A H 0.5023 1.0875 0.3749 0.054 Uiso 1 1 calc R
H5B H 0.4624 1.0069 0.3591 0.054 Uiso 1 1 calc R
C6 C 0.96302(19) 0.5735(3) 0.42783(19) 0.0430(11) Uani 1 1 d .
H6A H 0.9923 0.6061 0.4613 0.052 Uiso 1 1 calc R
H6B H 0.9511 0.5265 0.4440 0.052 Uiso 1 1 calc R
C7 C 0.90857(18) 0.6280(3) 0.39071(19) 0.0396(10) Uani 1 1 d .
H7A H 0.9202 0.6738 0.3734 0.048 Uiso 1 1 calc R
H7B H 0.8788 0.5947 0.3580 0.048 Uiso 1 1 calc R
C8 C 0.8807(2) 0.6638(3) 0.4265(2) 0.0505(13) Uani 1 1 d .
H8A H 0.8729 0.6181 0.4469 0.061 Uiso 1 1 calc R
H8B H 0.9096 0.7008 0.4569 0.061 Uiso 1 1 calc R
C9 C 0.82368(19) 0.7117(3) 0.3908(2) 0.0406(10) Uani 1 1 d .
C10 C 0.6670(2) 0.8317(3) 0.2007(2) 0.0460(11) Uani 1 1 d .
C11 C 0.6408(2) 0.8475(4) 0.1351(2) 0.0628(15) Uani 1 1 d .
H11A H 0.6108 0.8912 0.1234 0.075 Uiso 1 1 calc R
H11B H 0.6211 0.7968 0.1134 0.075 Uiso 1 1 calc R
C12 C 0.6880(2) 0.8739(4) 0.1176(2) 0.0624(15) Uani 1 1 d .
H12A H 0.7171 0.8290 0.1280 0.075 Uiso 1 1 calc R
H12B H 0.6687 0.8812 0.0745 0.075 Uiso 1 1 calc R
C13 C 0.7203(3) 0.9530(4) 0.1469(3) 0.0672(15) Uani 1 1 d .
H13A H 0.7390 0.9456 0.1899 0.081 Uiso 1 1 calc R
H13B H 0.6911 0.9977 0.1362 0.081 Uiso 1 1 calc R
C14 C 0.7685(2) 0.9811(4) 0.1309(3) 0.0657(15) Uani 1 1 d .
H14A H 0.7498 0.9919 0.0882 0.079 Uiso 1 1 calc R
H14B H 0.7860 1.0333 0.1515 0.079 Uiso 1 1 calc R
C15 C 0.8173(2) 0.9174(3) 0.1472(2) 0.0542(12) Uani 1 1 d .
H15A H 0.8016 0.8711 0.1192 0.065 Uiso 1 1 calc R
H15B H 0.8281 0.8955 0.1867 0.065 Uiso 1 1 calc R
C16 C 0.8739(2) 0.9496(3) 0.1478(2) 0.0575(13) Uani 1 1 d .
H16A H 0.8999 0.9024 0.1528 0.069 Uiso 1 1 calc R
H16B H 0.8630 0.9751 0.1093 0.069 Uiso 1 1 calc R
C17 C 0.9081(2) 1.0128(3) 0.19638(19) 0.0475(11) Uani 1 1 d .
H17A H 0.8843 1.0635 0.1884 0.057 Uiso 1 1 calc R
H17B H 0.9448 1.0273 0.1959 0.057 Uiso 1 1 calc R
C18 C 0.92322(18) 0.9803(3) 0.25759(18) 0.0386(10) Uani 1 1 d .
C19 C 1.03872(19) 0.7882(3) 0.4273(2) 0.0395(10) Uani 1 1 d .
C20 C 1.09413(19) 0.7351(3) 0.4612(2) 0.0438(11) Uani 1 1 d .
H20A H 1.0828 0.6833 0.4732 0.053 Uiso 1 1 calc R
H20B H 1.1215 0.7646 0.4975 0.053 Uiso 1 1 calc R
C21 C 1.12679(19) 0.7134(3) 0.4266(2) 0.0434(11) Uani 1 1 d .
H21A H 1.1374 0.7649 0.4137 0.052 Uiso 1 1 calc R
H21B H 1.1001 0.6819 0.3911 0.052 Uiso 1 1 calc R
C22 C 1.18328(18) 0.6621(3) 0.46327(19) 0.0398(10) Uani 1 1 d .
H22A H 1.2095 0.6934 0.4991 0.048 Uiso 1 1 calc R
H22B H 1.1724 0.6104 0.4757 0.048 Uiso 1 1 calc R
C23 C 1.21733(19) 0.6407(3) 0.42984(19) 0.0431(11) Uani 1 1 d .
H23A H 1.1906 0.6111 0.3934 0.052 Uiso 1 1 calc R
H23B H 1.2292 0.6925 0.4185 0.052 Uiso 1 1 calc R
C24 C 0.77231(18) 1.0876(3) 0.46509(19) 0.0416(10) Uani 1 1 d .
H24A H 0.7604 1.0358 0.4765 0.050 Uiso 1 1 calc R
H24B H 0.7990 1.1172 0.5016 0.050 Uiso 1 1 calc R
C25 C 0.80628(18) 1.0662(3) 0.43179(18) 0.0392(10) Uani 1 1 d .
H25A H 0.7785 1.0433 0.3929 0.047 Uiso 1 1 calc R
H25B H 0.8231 1.1173 0.4253 0.047 Uiso 1 1 calc R
C26 C 0.85588(19) 1.0040(3) 0.46465(19) 0.0473(12) Uani 1 1 d .
H26A H 0.8833 1.0276 0.5034 0.057 Uiso 1 1 calc R
H26B H 0.8387 0.9538 0.4717 0.057 Uiso 1 1 calc R
C27 C 0.89128(18) 0.9790(3) 0.43417(18) 0.0395(10) Uani 1 1 d .
C28 C 0.0818(2) 0.1828(3) 0.4277(2) 0.0560(13) Uani 1 1 d .
H28 H 0.1221 0.1798 0.4558 0.067 Uiso 1 1 calc R
C29 C -0.0176(3) 0.1733(3) 0.4060(2) 0.0597(14) Uani 1 1 d .
H29 H -0.0455 0.1633 0.4190 0.072 Uiso 1 1 calc R
C30 C -0.0363(2) 0.1929(3) 0.3478(2) 0.0521(12) Uani 1 1 d .
H30 H -0.0769 0.1979 0.3212 0.063 Uiso 1 1 calc R
C31 C 0.0651(2) 0.2020(3) 0.3696(2) 0.0520(12) Uani 1 1 d .
H31 H 0.0940 0.2127 0.3581 0.062 Uiso 1 1 calc R
C32 C 0.0050(2) 0.2053(3) 0.3279(2) 0.0465(11) Uani 1 1 d .
C33 C -0.0169(2) 0.2130(3) 0.2632(2) 0.0515(12) Uani 1 1 d .
H33 H -0.0580 0.2183 0.2387 0.062 Uiso 1 1 calc R
C34 C 0.3351(3) 0.0703(3) 0.2291(2) 0.0653(16) Uani 1 1 d .
H34 H 0.3148 0.0201 0.2249 0.078 Uiso 1 1 calc R
C35 C 0.33654(19) 0.2147(3) 0.23620(19) 0.0417(10) Uani 1 1 d .
H35 H 0.3176 0.2641 0.2372 0.050 Uiso 1 1 calc R
C36 C 0.3922(2) 0.2172(3) 0.24084(19) 0.0458(11) Uani 1 1 d .
H36 H 0.4110 0.2686 0.2445 0.055 Uiso 1 1 calc R
C37 C 0.3902(3) 0.0689(4) 0.2340(2) 0.075(2) Uani 1 1 d .
H37 H 0.4077 0.0181 0.2331 0.090 Uiso 1 1 calc R
C38 C 0.4206(2) 0.1436(4) 0.24016(19) 0.0595(15) Uani 1 1 d .
C39 C 0.4814(2) 0.1470(7) 0.2461(3) 0.159(4) Uani 1 1 d .
N1 N 0.0405(2) 0.1685(3) 0.44426(18) 0.0584(11) Uani 1 1 d .
H1 H 0.0518 0.1558 0.4810 0.070 Uiso 1 1 calc R
N2 N 0.30976(16) 0.1416(3) 0.23028(15) 0.0447(9) Uani 1 1 d .
H2 H 0.2746 0.1406 0.2271 0.054 Uiso 1 1 calc R
O1 O 0.75835(14) 0.89892(19) 0.33565(15) 0.0527(8) Uani 1 1 d .
O2 O 0.67446(14) 0.71444(19) 0.31597(15) 0.0499(8) Uani 1 1 d .
O3 O 0.79762(12) 0.71321(18) 0.33484(13) 0.0393(7) Uani 1 1 d .
O4 O 0.80145(15) 0.7511(2) 0.41861(14) 0.0602(10) Uani 1 1 d .
O5 O 0.71062(15) 0.8390(2) 0.41658(14) 0.0646(11) Uani 1 1 d .
O6 O 0.63742(14) 0.8866(2) 0.33429(14) 0.0530(9) Uani 1 1 d .
O7 O 0.64097(14) 0.8597(2) 0.22846(13) 0.0521(8) Uani 1 1 d .
O8 O 0.71402(15) 0.7889(2) 0.22871(14) 0.0550(9) Uani 1 1 d .
O9 O 1.01176(12) 0.98541(19) 0.40583(13) 0.0460(8) Uani 1 1 d .
O10 O 0.89035(13) 0.84579(19) 0.33632(13) 0.0451(7) Uani 1 1 d .
O11 O 0.92610(14) 0.9170(2) 0.45389(13) 0.0502(8) Uani 1 1 d .
O12 O 0.88669(12) 1.01719(19) 0.38907(13) 0.0412(7) Uani 1 1 d .
O13 O 0.90345(13) 1.0165(2) 0.28841(13) 0.0465(8) Uani 1 1 d .
O14 O 0.95518(13) 0.9157(2) 0.27812(13) 0.0446(7) Uani 1 1 d .
O15 O 1.02062(13) 0.8068(2) 0.37344(14) 0.0476(8) Uani 1 1 d .
O16 O 1.01213(14) 0.8165(2) 0.45446(13) 0.0502(8) Uani 1 1 d .
OW1 O 0.20256(19) 0.0922(3) 0.2174(2) 0.0935(15) Uani 1 1 d .
OW2 O 0.2156(2) 0.1448(3) 0.46009(19) 0.0961(14) Uani 1 1 d .
U1 U 0.717526(7) 0.806114(10) 0.326219(7) 0.03290(5) Uani 1 1 d .
U2 U 0.951172(6) 0.915068(9) 0.371473(6) 0.02986(4) Uani 1 1 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'
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'
H H 0.0000 0.0000 '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
O6 C1 O5 119.6(4) .
O6 C1 C2 121.7(4) .
O5 C1 C2 118.7(4) .
O6 C1 U1 61.0(2) .
O5 C1 U1 58.6(2) .
C2 C1 U1 176.4(3) .
C3 C2 C1 114.9(4) .
C3 C2 H2A 108.5 .
C1 C2 H2A 108.5 .
C3 C2 H2B 108.5 .
C1 C2 H2B 108.5 .
H2A C2 H2B 107.5 .
C2 C3 C4 113.1(3) .
C2 C3 H3A 109.0 .
C4 C3 H3A 109.0 .
C2 C3 H3B 109.0 .
C4 C3 H3B 109.0 .
H3A C3 H3B 107.8 .
C3 C4 C5 112.6(3) .
C3 C4 H4A 109.1 .
C5 C4 H4A 109.1 .
C3 C4 H4B 109.1 .
C5 C4 H4B 109.1 .
H4A C4 H4B 107.8 .
C6 C5 C4 114.9(3) 3_455
C6 C5 H5A 108.6 3_455
C4 C5 H5A 108.6 .
C6 C5 H5B 108.6 3_455
C4 C5 H5B 108.6 .
H5A C5 H5B 107.5 .
C5 C6 C7 112.7(3) 3_545
C5 C6 H6A 109.1 3_545
C7 C6 H6A 109.1 .
C5 C6 H6B 109.1 3_545
C7 C6 H6B 109.1 .
H6A C6 H6B 107.8 .
C8 C7 C6 113.2(3) .
C8 C7 H7A 108.9 .
C6 C7 H7A 108.9 .
C8 C7 H7B 108.9 .
C6 C7 H7B 108.9 .
H7A C7 H7B 107.8 .
C9 C8 C7 115.2(4) .
C9 C8 H8A 108.5 .
C7 C8 H8A 108.5 .
C9 C8 H8B 108.5 .
C7 C8 H8B 108.5 .
H8A C8 H8B 107.5 .
O3 C9 O4 119.6(4) .
O3 C9 C8 122.0(4) .
O4 C9 C8 118.5(4) .
O3 C9 U1 59.5(2) .
O4 C9 U1 60.1(2) .
C8 C9 U1 178.2(4) .
O8 C10 O7 119.1(4) .
O8 C10 C11 121.1(4) .
O7 C10 C11 119.8(5) .
O8 C10 U1 59.5(2) .
O7 C10 U1 59.7(2) .
C11 C10 U1 178.5(4) .
C10 C11 C12 112.5(4) .
C10 C11 H11A 109.1 .
C12 C11 H11A 109.1 .
C10 C11 H11B 109.1 .
C12 C11 H11B 109.1 .
H11A C11 H11B 107.8 .
C13 C12 C11 114.0(5) .
C13 C12 H12A 108.7 .
C11 C12 H12A 108.7 .
C13 C12 H12B 108.7 .
C11 C12 H12B 108.7 .
H12A C12 H12B 107.6 .
C12 C13 C14 115.6(5) .
C12 C13 H13A 108.4 .
C14 C13 H13A 108.4 .
C12 C13 H13B 108.4 .
C14 C13 H13B 108.4 .
H13A C13 H13B 107.4 .
C15 C14 C13 113.0(5) .
C15 C14 H14A 109.0 .
C13 C14 H14A 109.0 .
C15 C14 H14B 109.0 .
C13 C14 H14B 109.0 .
H14A C14 H14B 107.8 .
C14 C15 C16 115.4(4) .
C14 C15 H15A 108.4 .
C16 C15 H15A 108.4 .
C14 C15 H15B 108.4 .
C16 C15 H15B 108.4 .
H15A C15 H15B 107.5 .
C17 C16 C15 113.8(4) .
C17 C16 H16A 108.8 .
C15 C16 H16A 108.8 .
C17 C16 H16B 108.8 .
C15 C16 H16B 108.8 .
H16A C16 H16B 107.7 .
C16 C17 C18 112.4(4) .
C16 C17 H17A 109.1 .
C18 C17 H17A 109.1 .
C16 C17 H17B 109.1 .
C18 C17 H17B 109.1 .
H17A C17 H17B 107.9 .
O13 C18 O14 119.3(4) .
O13 C18 C17 120.5(4) .
O14 C18 C17 120.2(4) .
O13 C18 U2 60.5(2) .
O14 C18 U2 58.7(2) .
C17 C18 U2 178.5(3) .
O15 C19 O16 120.2(4) .
O15 C19 C20 120.5(4) .
O16 C19 C20 119.2(4) .
O15 C19 U2 59.8(2) .
O16 C19 U2 61.3(2) .
C20 C19 U2 168.5(3) .
C19 C20 C21 114.7(4) .
C19 C20 H20A 108.6 .
C21 C20 H20A 108.6 .
C19 C20 H20B 108.6 .
C21 C20 H20B 108.6 .
H20A C20 H20B 107.6 .
C20 C21 C22 112.7(3) .
C20 C21 H21A 109.0 .
C22 C21 H21A 109.0 .
C20 C21 H21B 109.0 .
C22 C21 H21B 109.0 .
H21A C21 H21B 107.8 .
C23 C22 C21 113.8(3) .
C23 C22 H22A 108.8 .
C21 C22 H22A 108.8 .
C23 C22 H22B 108.8 .
C21 C22 H22B 108.8 .
H22A C22 H22B 107.7 .
C24 C23 C22 114.2(3) 3_545
C24 C23 H23A 108.7 3_545
C22 C23 H23A 108.7 .
C24 C23 H23B 108.7 3_545
C22 C23 H23B 108.7 .
H23A C23 H23B 107.6 .
C23 C24 C25 114.2(4) 3_455
C23 C24 H24A 108.7 3_455
C25 C24 H24A 108.7 .
C23 C24 H24B 108.7 3_455
C25 C24 H24B 108.7 .
H24A C24 H24B 107.6 .
C26 C25 C24 113.0(3) .
C26 C25 H25A 109.0 .
C24 C25 H25A 109.0 .
C26 C25 H25B 109.0 .
C24 C25 H25B 109.0 .
H25A C25 H25B 107.8 .
C27 C26 C25 116.1(4) .
C27 C26 H26A 108.2 .
C25 C26 H26A 108.2 .
C27 C26 H26B 108.2 .
C25 C26 H26B 108.2 .
H26A C26 H26B 107.4 .
O12 C27 O11 118.9(4) .
O12 C27 C26 122.1(4) .
O11 C27 C26 119.1(4) .
O12 C27 U2 60.23(19) .
O11 C27 U2 58.9(2) .
C26 C27 U2 173.8(3) .
N1 C28 C31 120.2(5) .
N1 C28 H28 119.9 .
C31 C28 H28 119.9 .
N1 C29 C30 119.7(5) .
N1 C29 H29 120.1 .
C30 C29 H29 120.1 .
C29 C30 C32 120.3(5) .
C29 C30 H30 119.9 .
C32 C30 H30 119.9 .
C28 C31 C32 119.5(5) .
C28 C31 H31 120.2 .
C32 C31 H31 120.2 .
C31 C32 C30 118.0(4) .
C31 C32 C33 123.2(4) .
C30 C32 C33 118.5(4) .
C33 C33 C32 125.5(6) 2
C33 C33 H33 117.2 2
C32 C33 H33 117.2 .
N2 C34 C37 120.9(5) .
N2 C34 H34 119.6 .
C37 C34 H34 119.6 .
N2 C35 C36 119.6(4) .
N2 C35 H35 120.2 .
C36 C35 H35 120.2 .
C35 C36 C38 120.2(5) .
C35 C36 H36 119.9 .
C38 C36 H36 119.9 .
C34 C37 C38 119.8(5) .
C34 C37 H37 120.1 .
C38 C37 H37 120.1 .
C36 C38 C37 117.4(5) .
C36 C38 C39 119.8(7) .
C37 C38 C39 122.8(7) .
C39 C39 C38 173.4(11) 2_655
C29 N1 C28 122.1(4) .
C29 N1 H1 119.0 .
C28 N1 H1 119.0 .
C34 N2 C35 122.1(4) .
C34 N2 H2 118.9 .
C35 N2 H2 118.9 .
C9 O3 U1 94.4(2) .
C9 O4 U1 93.3(3) .
C1 O5 U1 95.4(3) .
C1 O6 U1 93.2(2) .
C10 O7 U1 94.1(3) .
C10 O8 U1 94.3(3) .
C27 O11 U2 95.2(2) .
C27 O12 U2 94.0(2) .
C18 O13 U2 93.1(3) .
C18 O14 U2 94.9(2) .
C19 O15 U2 94.0(2) .
C19 O16 U2 92.3(3) .
O1 U1 O2 178.31(14) .
O1 U1 O3 94.78(12) .
O2 U1 O3 86.86(12) .
O1 U1 O5 89.83(15) .
O2 U1 O5 89.74(14) .
O3 U1 O5 118.68(10) .
O1 U1 O4 89.08(14) .
O2 U1 O4 92.24(14) .
O3 U1 O4 52.68(9) .
O5 U1 O4 66.35(10) .
O1 U1 O8 87.90(14) .
O2 U1 O8 92.31(13) .
O3 U1 O8 69.25(10) .
O5 U1 O8 171.92(10) .
O4 U1 O8 121.33(10) .
O1 U1 O7 88.60(14) .
O2 U1 O7 90.20(13) .
O3 U1 O7 121.44(10) .
O5 U1 O7 119.77(10) .
O4 U1 O7 173.44(10) .
O8 U1 O7 52.44(10) .
O1 U1 O6 90.59(13) .
O2 U1 O6 87.86(13) .
O3 U1 O6 169.20(10) .
O5 U1 O6 51.85(10) .
O4 U1 O6 118.20(10) .
O8 U1 O6 120.40(10) .
O7 U1 O6 67.97(10) .
O1 U1 C9 91.74(14) .
O2 U1 C9 89.91(14) .
O3 U1 C9 26.14(10) .
O5 U1 C9 92.78(11) .
O4 U1 C9 26.55(10) .
O8 U1 C9 95.04(11) .
O7 U1 C9 147.45(11) .
O6 U1 C9 144.54(11) .
O1 U1 C10 87.20(14) .
O2 U1 C10 92.25(14) .
O3 U1 C10 95.41(12) .
O5 U1 C10 145.90(12) .
O4 U1 C10 147.42(12) .
O8 U1 C10 26.21(11) .
O7 U1 C10 26.25(11) .
O6 U1 C10 94.20(12) .
C9 U1 C10 121.25(13) .
O1 U1 C1 90.35(14) .
O2 U1 C1 88.54(14) .
O3 U1 C1 144.45(11) .
O5 U1 C1 26.01(11) .
O4 U1 C1 92.36(11) .
O8 U1 C1 146.21(12) .
O7 U1 C1 93.79(12) .
O6 U1 C1 25.84(11) .
C9 U1 C1 118.75(13) .
C10 U1 C1 120.00(14) .
O10 U2 O9 179.21(14) .
O10 U2 O14 86.89(12) .
O9 U2 O14 92.54(12) .
O10 U2 O15 91.12(13) .
O9 U2 O15 89.19(12) .
O14 U2 O15 69.70(10) .
O10 U2 O13 91.40(12) .
O9 U2 O13 87.82(12) .
O14 U2 O13 52.67(10) .
O15 U2 O13 122.04(10) .
O10 U2 O11 85.15(12) .
O9 U2 O11 95.34(13) .
O14 U2 O11 168.97(10) .
O15 U2 O11 118.03(10) .
O13 U2 O11 119.88(9) .
O10 U2 O16 94.23(13) .
O9 U2 O16 86.53(13) .
O14 U2 O16 122.11(9) .
O15 U2 O16 52.41(9) .
O13 U2 O16 172.11(10) .
O11 U2 O16 66.20(9) .
O10 U2 O12 90.31(12) .
O9 U2 O12 89.51(12) .
O14 U2 O12 120.91(10) .
O15 U2 O12 169.36(9) .
O13 U2 O12 68.45(9) .
O11 U2 O12 51.62(9) .
O16 U2 O12 116.96(9) .
O10 U2 C18 89.02(13) .
O9 U2 C18 90.22(13) .
O14 U2 C18 26.32(11) .
O15 U2 C18 95.86(12) .
O13 U2 C18 26.35(11) .
O11 U2 C18 145.66(11) .
O16 U2 C18 148.10(11) .
O12 U2 C18 94.70(11) .
O10 U2 C19 95.53(14) .
O9 U2 C19 85.07(13) .
O14 U2 C19 95.77(11) .
O15 U2 C19 26.23(10) .
O13 U2 C19 147.30(11) .
O11 U2 C19 92.58(11) .
O16 U2 C19 26.41(10) .
O12 U2 C19 143.14(11) .
C18 U2 C19 121.69(13) .
O10 U2 C27 86.09(13) .
O9 U2 C27 94.08(13) .
O14 U2 C27 145.72(11) .
O15 U2 C27 143.91(11) .
O13 U2 C27 94.02(11) .
O11 U2 C27 25.88(10) .
O16 U2 C27 91.87(11) .
O12 U2 C27 25.81(10) .
C18 U2 C27 120.02(13) .
C19 U2 C27 118.28(12) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O6 1.247(5) .
C1 O5 1.258(5) .
C1 C2 1.508(5) .
C1 U1 2.857(4) .
C2 C3 1.508(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.518(5) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.519(5) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.515(5) 3_455
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 C5 1.515(5) 3_545
C6 C7 1.520(5) .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.511(5) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.501(6) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 O3 1.250(5) .
C9 O4 1.267(5) .
C9 U1 2.829(4) .
C10 O8 1.260(5) .
C10 O7 1.262(5) .
C10 C11 1.493(6) .
C10 U1 2.845(5) .
C11 C12 1.530(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.494(7) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.536(7) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.500(7) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.524(7) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.505(7) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
C17 C18 1.507(6) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 O13 1.259(5) .
C18 O14 1.260(5) .
C18 U2 2.832(4) .
C19 O15 1.255(5) .
C19 O16 1.262(5) .
C19 C20 1.511(6) .
C19 U2 2.834(4) .
C20 C21 1.516(5) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.523(5) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.519(5) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.507(5) 3_545
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C23 1.507(5) 3_455
C24 C25 1.514(5) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.504(5) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 C27 1.500(5) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 O12 1.255(5) .
C27 O11 1.260(5) .
C27 U2 2.875(4) .
C28 N1 1.327(6) .
C28 C31 1.363(6) .
C28 H28 0.9300 .
C29 N1 1.327(7) .
C29 C30 1.358(7) .
C29 H29 0.9300 .
C30 C32 1.384(6) .
C30 H30 0.9300 .
C31 C32 1.383(6) .
C31 H31 0.9300 .
C32 C33 1.471(6) .
C33 C33 1.322(9) 2
C33 H33 0.9300 .
C34 N2 1.315(7) .
C34 C37 1.347(8) .
C34 H34 0.9300 .
C35 N2 1.322(5) .
C35 C36 1.365(6) .
C35 H35 0.9300 .
C36 C38 1.383(7) .
C36 H36 0.9300 .
C37 C38 1.388(9) .
C37 H37 0.9300 .
C38 C39 1.483(7) .
C39 C39 0.869(10) 2_655
N1 H1 0.8600 .
N2 H2 0.8600 .
O1 U1 1.757(3) .
O2 U1 1.769(3) .
O3 U1 2.444(3) .
O4 U1 2.457(3) .
O5 U1 2.449(3) .
O6 U1 2.502(3) .
O7 U1 2.462(3) .
O8 U1 2.458(3) .
O9 U2 1.762(3) .
O10 U2 1.757(3) .
O11 U2 2.472(3) .
O12 U2 2.502(3) .
O13 U2 2.469(3) .
O14 U2 2.430(3) .
O15 U2 2.454(3) .
O16 U2 2.487(3) .
