#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/01/4510194.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_4510194
loop_
_publ_author_name
'Thuéry, Pierre'
'Harrowfield, Jack'
_publ_section_title
;
 Uranyl--Organic Frameworks with Polycarboxylates: Unusual Effects of a
 Coordinating Solvent
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1314
_journal_paper_doi               10.1021/cg4018163
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C39 H46 N3 O21.5 U3'
_chemical_formula_weight         1614.88
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 112.339(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6318(6)
_cell_length_b                   20.8012(5)
_cell_length_c                   17.6809(7)
_cell_measurement_reflns_used    179532
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.70
_cell_measurement_theta_min      2.54
_cell_volume                     4637.3(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Nonius Kappa-CCD area-detector diffractometer'
_diffrn_measurement_method
'two φ and six ω scans with 2° steps (497 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  0.1047
_diffrn_reflns_av_unetI/netI     0.1073
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            179532
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.535
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    2.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2996
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.202
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         11964
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0233P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0910
_reflns_number_gt                8387
_reflns_number_total             11964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4018163_si_001.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C39 H46 N3 O21.50 U3'
_cod_database_code               4510194
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
U1 U 0.908719(17) 0.597522(13) -0.105012(12) 0.03210(8) Uani 1 1 d .
U2 U 0.457469(16) 0.595845(12) -0.212043(11) 0.02583(7) Uani 1 1 d .
U3 U 0.746413(17) 0.093798(12) 0.085575(11) 0.02709(7) Uani 1 1 d .
O1 O 1.0284(3) 0.5864(2) -0.1196(2) 0.0456(13) Uani 1 1 d .
O2 O 0.7892(3) 0.6086(3) -0.0884(2) 0.0459(13) Uani 1 1 d .
O3 O 0.5782(3) 0.5906(2) -0.2267(2) 0.0413(13) Uani 1 1 d .
O4 O 0.3335(3) 0.5996(2) -0.2015(2) 0.0394(12) Uani 1 1 d .
O5 O 0.8771(3) 0.0908(2) 0.0862(2) 0.0401(12) Uani 1 1 d .
O6 O 0.6169(3) 0.0981(2) 0.0858(2) 0.0405(13) Uani 1 1 d .
O7 O 0.8876(4) 0.7024(2) -0.1717(2) 0.0415(12) Uani 1 1 d .
O8 O 0.9658(3) 0.7022(2) -0.0382(2) 0.0400(11) Uani 1 1 d .
O9 O 0.4992(3) 0.7020(2) -0.1523(2) 0.0440(12) Uani 1 1 d .
O10 O 0.4324(3) 0.7007(2) -0.2856(2) 0.0467(13) Uani 1 1 d .
O11 O 0.8627(3) 0.9313(2) 0.15043(19) 0.0306(10) Uani 1 1 d .
O12 O 0.7171(3) 0.9812(2) 0.0697(2) 0.0357(11) Uani 1 1 d .
O13 O 0.8722(4) 0.4872(3) -0.1146(2) 0.0543(15) Uani 1 1 d .
O14 O 1.0006(3) 0.4265(3) -0.0325(2) 0.0444(12) Uani 1 1 d .
O15 O 0.4682(3) 0.4817(2) -0.1950(2) 0.0382(11) Uani 1 1 d .
O16 O 0.3192(3) 0.4347(2) -0.27709(19) 0.0332(10) Uani 1 1 d .
O17 O 0.7217(4) 0.1980(2) 0.0218(2) 0.0470(13) Uani 1 1 d .
O18 O 0.7764(3) 0.1994(2) 0.1547(2) 0.0397(12) Uani 1 1 d .
O19 O 0.8202(3) 0.5817(3) -0.2457(2) 0.0415(11) Uani 1 1 d U
O20 O 0.5440(3) 0.5853(2) -0.0712(2) 0.0396(12) Uani 1 1 d .
O21 O 0.6726(3) 0.0784(2) -0.0565(2) 0.0378(11) Uani 1 1 d .
O22 O 0.7802(13) 0.2510(11) 0.2940(10) 0.177(8) Uani 0.50 1 d P
N1 N 0.6694(5) 0.5957(4) -0.3561(3) 0.0549(14) Uani 1 1 d U
N2 N 0.6913(5) 0.6056(4) 0.0379(3) 0.0582(14) Uani 1 1 d U
N3 N 0.5175(5) 0.1016(3) -0.1602(3) 0.0518(17) Uani 1 1 d U
C1 C 0.8040(5) 0.8182(3) -0.0946(3) 0.0365(15) Uani 1 1 d .
C2 C 0.7077(5) 0.8073(3) -0.1594(3) 0.0343(15) Uani 1 1 d .
H2 H 0.7073 0.7936 -0.2108 0.041 Uiso 1 1 calc R
C3 C 0.6139(5) 0.8160(3) -0.1493(3) 0.0350(15) Uani 1 1 d .
C4 C 0.6129(5) 0.8359(3) -0.0746(3) 0.0337(15) Uani 1 1 d .
H4 H 0.5476 0.8423 -0.0682 0.040 Uiso 1 1 calc R
C5 C 0.7099(5) 0.8465(3) -0.0085(3) 0.0308(14) Uani 1 1 d .
C6 C 0.8042(5) 0.8366(3) -0.0193(3) 0.0351(15) Uani 1 1 d .
H6 H 0.8698 0.8426 0.0254 0.042 Uiso 1 1 calc R
C7 C 0.9092(5) 0.8040(4) -0.1051(4) 0.0405(17) Uani 1 1 d .
H7A H 0.9073 0.8223 -0.1574 0.049 Uiso 1 1 calc R
H7B H 0.9692 0.8238 -0.0599 0.049 Uiso 1 1 calc R
C8 C 0.9230(5) 0.7339(4) -0.1047(3) 0.0335(15) Uani 1 1 d .
C9 C 0.5074(5) 0.7997(3) -0.2201(3) 0.0440(18) Uani 1 1 d .
H9A H 0.4508 0.8273 -0.2156 0.053 Uiso 1 1 calc R
H9B H 0.5136 0.8093 -0.2729 0.053 Uiso 1 1 calc R
C10 C 0.4776(5) 0.7322(4) -0.2191(3) 0.0375(17) Uani 1 1 d .
C11 C 0.7103(5) 0.8676(3) 0.0748(3) 0.0385(16) Uani 1 1 d .
H11A H 0.6364 0.8719 0.0714 0.046 Uiso 1 1 calc R
H11B H 0.7462 0.8346 0.1164 0.046 Uiso 1 1 calc R
C12 C 0.7676(4) 0.9315(3) 0.1000(3) 0.0252(13) Uani 1 1 d .
C13 C 0.7565(5) 0.3625(3) -0.1057(3) 0.0313(14) Uani 1 1 d .
C14 C 0.6518(5) 0.3733(3) -0.1581(3) 0.0381(17) Uani 1 1 d .
H14 H 0.6371 0.3892 -0.2117 0.046 Uiso 1 1 calc R
C15 C 0.5691(5) 0.3611(3) -0.1332(3) 0.0400(17) Uani 1 1 d .
C16 C 0.5934(5) 0.3389(3) -0.0535(3) 0.0378(16) Uani 1 1 d .
H16 H 0.5373 0.3310 -0.0353 0.045 Uiso 1 1 calc R
C17 C 0.6961(5) 0.3283(3) -0.0007(3) 0.0314(15) Uani 1 1 d .
C18 C 0.7761(5) 0.3389(3) -0.0272(3) 0.0327(14) Uani 1 1 d .
H18 H 0.8470 0.3301 0.0085 0.039 Uiso 1 1 calc R
C19 C 0.8497(5) 0.3750(4) -0.1321(3) 0.0392(17) Uani 1 1 d .
H19A H 0.8969 0.3370 -0.1189 0.047 Uiso 1 1 calc R
H19B H 0.8223 0.3815 -0.1920 0.047 Uiso 1 1 calc R
C20 C 0.9130(5) 0.4340(4) -0.0896(3) 0.0304(15) Uani 1 1 d .
C21 C 0.4539(5) 0.3663(4) -0.1921(4) 0.051(2) Uani 1 1 d .
H21A H 0.4443 0.3387 -0.2400 0.061 Uiso 1 1 calc R
H21B H 0.4087 0.3485 -0.1647 0.061 Uiso 1 1 calc R
C22 C 0.4140(5) 0.4326(3) -0.2227(3) 0.0306(14) Uani 1 1 d .
C23 C 0.7229(5) 0.2987(3) 0.0846(3) 0.0360(16) Uani 1 1 d .
H23A H 0.7875 0.3197 0.1237 0.043 Uiso 1 1 calc R
H23B H 0.6641 0.3076 0.1029 0.043 Uiso 1 1 calc R
C24 C 0.7406(5) 0.2298(4) 0.0865(3) 0.0370(17) Uani 1 1 d .
C25 C 0.7353(5) 0.5666(4) -0.3016(4) 0.0518(14) Uani 1 1 d DU
C26 C 0.6941(6) 0.4967(4) -0.3192(4) 0.0643(18) Uani 1 1 d DU
H26A H 0.7508 0.4672 -0.3197 0.077 Uiso 1 1 calc R
H26B H 0.6665 0.4816 -0.2780 0.077 Uiso 1 1 calc R
C27 C 0.6088(6) 0.5014(5) -0.4007(4) 0.075(2) Uani 1 1 d DU
H27A H 0.5477 0.4745 -0.4034 0.090 Uiso 1 1 calc R
H27B H 0.6344 0.4865 -0.4432 0.090 Uiso 1 1 calc R
C28 C 0.5760(6) 0.5726(4) -0.4143(4) 0.0605(17) Uani 1 1 d DU
H28A H 0.5642 0.5876 -0.4702 0.073 Uiso 1 1 calc R
H28B H 0.5132 0.5823 -0.4010 0.073 Uiso 1 1 calc R
C29 C 0.6789(7) 0.6692(4) -0.3522(5) 0.070(2) Uani 1 1 d U
H29A H 0.6124 0.6883 -0.3896 0.106 Uiso 1 1 calc R
H29B H 0.7371 0.6825 -0.3683 0.106 Uiso 1 1 calc R
H29C H 0.6931 0.6837 -0.2963 0.106 Uiso 1 1 calc R
C30 C 0.6266(6) 0.5731(4) -0.0124(4) 0.0540(16) Uani 1 1 d DU
C31 C 0.6645(5) 0.5035(4) 0.0131(4) 0.0599(17) Uani 1 1 d DU
H31A H 0.6082 0.4774 0.0207 0.072 Uiso 1 1 calc R
H31B H 0.6869 0.4824 -0.0280 0.072 Uiso 1 1 calc R
C32 C 0.7557(6) 0.5127(4) 0.0916(4) 0.0699(19) Uani 1 1 d DU
H32A H 0.8171 0.4870 0.0920 0.084 Uiso 1 1 calc R
H32B H 0.7367 0.4982 0.1377 0.084 Uiso 1 1 calc R
C33 C 0.7844(6) 0.5843(3) 0.1010(4) 0.0523(16) Uani 1 1 d DU
H33A H 0.7918 0.6015 0.1552 0.063 Uiso 1 1 calc R
H33B H 0.8489 0.5939 0.0902 0.063 Uiso 1 1 calc R
C34 C 0.6829(6) 0.6774(4) 0.0202(4) 0.061(2) Uani 1 1 d U
H34A H 0.7360 0.6899 -0.0019 0.092 Uiso 1 1 calc R
H34B H 0.6953 0.7012 0.0708 0.092 Uiso 1 1 calc R
H34C H 0.6118 0.6874 -0.0199 0.092 Uiso 1 1 calc R
C35 C 0.5839(5) 0.0648(4) -0.1109(3) 0.0446(18) Uani 1 1 d U
C36 C 0.5413(6) -0.0029(5) -0.1305(4) 0.066(2) Uani 1 1 d U
H36A H 0.5958 -0.0322 -0.1351 0.079 Uiso 1 1 calc R
H36B H 0.5174 -0.0194 -0.0878 0.079 Uiso 1 1 calc R
C37 C 0.4516(7) 0.0035(5) -0.2092(4) 0.073(3) Uani 1 1 d DU
H37A H 0.3911 -0.0232 -0.2100 0.087 Uiso 1 1 calc R
H37B H 0.4723 -0.0103 -0.2547 0.087 Uiso 1 1 calc R
C38 C 0.4214(5) 0.0750(5) -0.2176(3) 0.061(3) Uani 1 1 d D
H38A H 0.4056 0.0911 -0.2737 0.074 Uiso 1 1 calc R
H38B H 0.3604 0.0837 -0.2018 0.074 Uiso 1 1 calc R
C39 C 0.5319(7) 0.1728(4) -0.1583(4) 0.063(2) Uani 1 1 d U
H39A H 0.5831 0.1857 -0.1045 0.095 Uiso 1 1 calc R
H39B H 0.4637 0.1939 -0.1687 0.095 Uiso 1 1 calc R
H39C H 0.5584 0.1855 -0.2005 0.095 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'
N N 0.0061 0.0033 '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 179.00(16) . .
O1 U1 O14 88.35(18) . 3_765
O2 U1 O14 90.66(17) . 3_765
O1 U1 O19 87.57(16) . .
O2 U1 O19 93.40(16) . .
O14 U1 O19 159.5(2) 3_765 .
O1 U1 O13 92.5(2) . .
O2 U1 O13 87.5(2) . .
O14 U1 O13 83.06(16) 3_765 .
O19 U1 O13 77.02(16) . .
O1 U1 O7 89.6(2) . .
O2 U1 O7 91.0(2) . .
O14 U1 O7 127.92(15) 3_765 .
O19 U1 O7 72.18(15) . .
O13 U1 O7 149.01(13) . .
O1 U1 O8 92.57(18) . .
O2 U1 O8 87.05(19) . .
O14 U1 O8 75.08(16) 3_765 .
O19 U1 O8 125.22(16) . .
O13 U1 O8 157.38(14) . .
O7 U1 O8 53.05(13) . .
O3 U2 O4 177.53(17) . .
O3 U2 O20 91.69(16) . .
O4 U2 O20 90.43(17) . .
O3 U2 O11 90.56(15) . 4_575
O4 U2 O11 87.02(16) . 4_575
O20 U2 O11 160.37(17) . 4_575
O3 U2 O15 86.62(19) . .
O4 U2 O15 92.58(19) . .
O20 U2 O15 77.85(14) . .
O11 U2 O15 82.82(14) 4_575 .
O3 U2 O9 92.48(18) . .
O4 U2 O9 89.41(18) . .
O20 U2 O9 71.28(15) . .
O11 U2 O9 128.10(14) 4_575 .
O15 U2 O9 149.08(12) . .
O3 U2 O10 85.91(19) . .
O4 U2 O10 93.98(18) . .
O20 U2 O10 123.62(14) . .
O11 U2 O10 75.99(14) 4_575 .
O15 U2 O10 157.43(13) . .
O9 U2 O10 52.64(13) . .
O6 U3 O5 179.0(2) . .
O6 U3 O16 92.29(16) . 4_666
O5 U3 O16 87.46(16) . 4_666
O6 U3 O21 89.29(16) . .
O5 U3 O21 91.31(16) . .
O16 U3 O21 157.37(17) 4_666 .
O6 U3 O12 85.81(19) . 1_545
O5 U3 O12 95.13(18) . 1_545
O16 U3 O12 81.82(14) 4_666 1_545
O21 U3 O12 75.78(15) . 1_545
O6 U3 O17 89.64(19) . .
O5 U3 O17 89.78(19) . .
O16 U3 O17 130.32(14) 4_666 .
O21 U3 O17 72.23(15) . .
O12 U3 O17 147.74(12) 1_545 .
O6 U3 O18 86.07(18) . .
O5 U3 O18 92.92(18) . .
O16 U3 O18 77.60(14) 4_666 .
O21 U3 O18 125.03(15) . .
O12 U3 O18 157.52(13) 1_545 .
O17 U3 O18 53.02(13) . .
C8 O7 U1 94.4(4) . .
C8 O8 U1 93.7(4) . .
C10 O9 U2 96.5(4) . .
C10 O10 U2 92.6(4) . .
C12 O11 U2 138.2(4) . 4_676
C12 O12 U3 136.7(4) . 1_565
C20 O13 U1 142.5(4) . .
C20 O14 U1 147.0(4) . 3_765
C22 O15 U2 140.0(4) . .
C22 O16 U3 133.0(4) . 4_565
C24 O17 U3 95.9(4) . .
C24 O18 U3 92.3(4) . .
C25 O19 U1 145.9(4) . .
C30 O20 U2 148.3(5) . .
C35 O21 U3 138.2(4) . .
C25 N1 C28 128.1(8) . .
C25 N1 C29 116.2(7) . .
C28 N1 C29 114.7(7) . .
C30 N2 C33 127.0(7) . .
C30 N2 C34 115.1(6) . .
C33 N2 C34 116.6(6) . .
C35 N3 C38 118.9(7) . .
C35 N3 C39 122.5(6) . .
C38 N3 C39 118.5(6) . .
C6 C1 C2 119.6(6) . .
C6 C1 C7 120.4(5) . .
C2 C1 C7 119.8(5) . .
C3 C2 C1 120.4(5) . .
C3 C2 H2 119.8 . .
C1 C2 H2 119.8 . .
C2 C3 C4 120.7(5) . .
C2 C3 C9 120.0(6) . .
C4 C3 C9 119.2(6) . .
C3 C4 C5 119.4(6) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C6 C5 C4 119.3(5) . .
C6 C5 C11 120.7(5) . .
C4 C5 C11 120.0(6) . .
C1 C6 C5 120.7(5) . .
C1 C6 H6 119.6 . .
C5 C6 H6 119.6 . .
C8 C7 C1 108.2(6) . .
C8 C7 H7A 110.1 . .
C1 C7 H7A 110.1 . .
C8 C7 H7B 110.1 . .
C1 C7 H7B 110.1 . .
H7A C7 H7B 108.4 . .
O7 C8 O8 117.9(7) . .
O7 C8 C7 120.1(6) . .
O8 C8 C7 121.9(5) . .
C10 C9 C3 112.3(5) . .
C10 C9 H9A 109.1 . .
C3 C9 H9A 109.1 . .
C10 C9 H9B 109.1 . .
C3 C9 H9B 109.1 . .
H9A C9 H9B 107.9 . .
O9 C10 O10 117.5(6) . .
O9 C10 C9 121.2(5) . .
O10 C10 C9 121.2(5) . .
C12 C11 C5 110.2(5) . .
C12 C11 H11A 109.6 . .
C5 C11 H11A 109.6 . .
C12 C11 H11B 109.6 . .
C5 C11 H11B 109.6 . .
H11A C11 H11B 108.1 . .
O12 C12 O11 123.8(6) . .
O12 C12 C11 117.5(5) . .
O11 C12 C11 118.6(6) . .
C14 C13 C18 118.5(6) . .
C14 C13 C19 121.9(5) . .
C18 C13 C19 119.6(5) . .
C15 C14 C13 120.9(5) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C14 C15 C16 118.2(5) . .
C14 C15 C21 121.6(6) . .
C16 C15 C21 120.0(6) . .
C17 C16 C15 121.9(6) . .
C17 C16 H16 119.1 . .
C15 C16 H16 119.1 . .
C18 C17 C16 118.9(5) . .
C18 C17 C23 118.7(5) . .
C16 C17 C23 122.2(6) . .
C17 C18 C13 121.6(5) . .
C17 C18 H18 119.2 . .
C13 C18 H18 119.2 . .
C20 C19 C13 111.5(5) . .
C20 C19 H19A 109.3 . .
C13 C19 H19A 109.3 . .
C20 C19 H19B 109.3 . .
C13 C19 H19B 109.3 . .
H19A C19 H19B 108.0 . .
O13 C20 O14 124.1(7) . .
O13 C20 C19 116.6(5) . .
O14 C20 C19 119.3(7) . .
C22 C21 C15 116.7(6) . .
C22 C21 H21A 108.1 . .
C15 C21 H21A 108.1 . .
C22 C21 H21B 108.1 . .
C15 C21 H21B 108.1 . .
H21A C21 H21B 107.3 . .
O15 C22 O16 122.8(6) . .
O15 C22 C21 122.0(5) . .
O16 C22 C21 115.1(6) . .
C24 C23 C17 113.2(5) . .
C24 C23 H23A 108.9 . .
C17 C23 H23A 108.9 . .
C24 C23 H23B 108.9 . .
C17 C23 H23B 108.9 . .
H23A C23 H23B 107.8 . .
O17 C24 O18 118.0(7) . .
O17 C24 C23 121.5(5) . .
O18 C24 C23 120.6(6) . .
N1 C25 O19 134.1(8) . .
N1 C25 C26 102.0(6) . .
O19 C25 C26 123.7(7) . .
C27 C26 C25 103.1(7) . .
C27 C26 H26A 111.1 . .
C25 C26 H26A 111.1 . .
C27 C26 H26B 111.1 . .
C25 C26 H26B 111.1 . .
H26A C26 H26B 109.1 . .
C26 C27 C28 106.9(7) . .
C26 C27 H27A 110.3 . .
C28 C27 H27A 110.3 . .
C26 C27 H27B 110.3 . .
C28 C27 H27B 110.3 . .
H27A C27 H27B 108.6 . .
N1 C28 C27 95.0(6) . .
N1 C28 H28A 112.7 . .
C27 C28 H28A 112.7 . .
N1 C28 H28B 112.7 . .
C27 C28 H28B 112.7 . .
H28A C28 H28B 110.2 . .
N1 C29 H29A 109.5 . .
N1 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N1 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
N2 C30 O20 133.6(8) . .
N2 C30 C31 104.0(6) . .
O20 C30 C31 122.4(7) . .
C32 C31 C30 102.8(6) . .
C32 C31 H31A 111.2 . .
C30 C31 H31A 111.2 . .
C32 C31 H31B 111.2 . .
C30 C31 H31B 111.2 . .
H31A C31 H31B 109.1 . .
C31 C32 C33 108.4(6) . .
C31 C32 H32A 110.0 . .
C33 C32 H32A 110.0 . .
C31 C32 H32B 110.0 . .
C33 C32 H32B 110.0 . .
H32A C32 H32B 108.4 . .
N2 C33 C32 95.9(6) . .
N2 C33 H33A 112.6 . .
C32 C33 H33A 112.6 . .
N2 C33 H33B 112.6 . .
C32 C33 H33B 112.6 . .
H33A C33 H33B 110.1 . .
N2 C34 H34A 109.5 . .
N2 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
N2 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N3 C35 O21 128.7(8) . .
N3 C35 C36 107.3(6) . .
O21 C35 C36 124.0(7) . .
C37 C36 C35 104.0(7) . .
C37 C36 H36A 111.0 . .
C35 C36 H36A 111.0 . .
C37 C36 H36B 111.0 . .
C35 C36 H36B 111.0 . .
H36A C36 H36B 109.0 . .
C36 C37 C38 105.9(7) . .
C36 C37 H37A 110.6 . .
C38 C37 H37A 110.6 . .
C36 C37 H37B 110.6 . .
C38 C37 H37B 110.6 . .
H37A C37 H37B 108.7 . .
N3 C38 C37 99.6(6) . .
N3 C38 H38A 111.8 . .
C37 C38 H38A 111.8 . .
N3 C38 H38B 111.8 . .
C37 C38 H38B 111.8 . .
H38A C38 H38B 109.6 . .
N3 C39 H39A 109.5 . .
N3 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
N3 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 O1 1.761(4) .
U1 O2 1.777(4) .
U1 O14 2.324(3) 3_765
U1 O19 2.339(3) .
U1 O13 2.341(5) .
U1 O7 2.445(5) .
U1 O8 2.459(4) .
U2 O3 1.764(4) .
U2 O4 1.771(4) .
U2 O20 2.325(3) .
U2 O11 2.348(3) 4_575
U2 O15 2.390(5) .
U2 O9 2.420(5) .
U2 O10 2.496(5) .
U3 O6 1.770(4) .
U3 O5 1.778(4) .
U3 O16 2.324(3) 4_666
U3 O21 2.346(3) .
U3 O12 2.374(5) 1_545
U3 O17 2.408(5) .
U3 O18 2.472(4) .
O7 C8 1.277(7) .
O8 C8 1.279(7) .
O9 C10 1.270(7) .
O10 C10 1.281(7) .
O11 C12 1.264(6) .
O11 U2 2.348(3) 4_676
O12 C12 1.245(7) .
O12 U3 2.374(5) 1_565
O13 C20 1.243(8) .
O14 C20 1.246(6) .
O14 U1 2.324(3) 3_765
O15 C22 1.248(8) .
O16 C22 1.286(6) .
O16 U3 2.324(3) 4_565
O17 C24 1.260(7) .
O18 C24 1.282(7) .
O19 C25 1.243(7) .
O20 C30 1.234(7) .
O21 C35 1.259(7) .
N1 C25 1.203(9) .
N1 C28 1.384(9) .
N1 C29 1.532(10) .
N2 C30 1.195(9) .
N2 C33 1.405(8) .
N2 C34 1.522(9) .
N3 C35 1.251(9) .
N3 C38 1.428(8) .
N3 C39 1.493(9) .
C1 C6 1.384(8) .
C1 C2 1.394(7) .
C1 C7 1.544(9) .
C2 C3 1.369(9) .
C2 H2 0.9500 .
C3 C4 1.388(8) .
C3 C9 1.551(7) .
C4 C5 1.410(7) .
C4 H4 0.9500 .
C5 C6 1.385(8) .
C5 C11 1.534(8) .
C6 H6 0.9500 .
C7 C8 1.470(10) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C9 C10 1.464(9) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C11 C12 1.520(9) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C13 C14 1.394(8) .
C13 C18 1.400(7) .
C13 C19 1.532(9) .
C14 C15 1.380(9) .
C14 H14 0.9500 .
C15 C16 1.398(8) .
C15 C21 1.522(8) .
C16 C17 1.373(7) .
C16 H16 0.9500 .
C17 C18 1.359(8) .
C17 C23 1.539(7) .
C18 H18 0.9500 .
C19 C20 1.523(9) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C21 C22 1.505(10) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C23 C24 1.451(10) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C25 C26 1.547(8) .
C26 C27 1.471(7) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.539(5) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.546(5) .
C31 C32 1.482(5) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.534(5) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 C36 1.512(11) .
C36 C37 1.469(9) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 C38 1.537(8) .
C37 H37A 0.9900 .
C37 H37B 0.9900 .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
