#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:54:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180160 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/56/7105692.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_7105692
loop_
_publ_author_name
'Victor Mougel'
'Biplab Biswas'
'Jacques Pecaut'
'Marinella Mazzanti'
_publ_section_title
;
 New insights into the acid mediated disproportionation of pentavalent
 uranyl.
;
_journal_name_full               Chem.Commun.
_journal_page_first              8648
_journal_paper_doi               10.1039/c0cc03443f
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C113 H95 N7 O32 U6'
_chemical_formula_weight         3491.14
_chemical_name_systematic
;
?
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.4352(4)
_cell_length_b                   16.3250(2)
_cell_length_c                   28.7642(4)
_cell_measurement_reflns_used    23894
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.3654
_cell_measurement_theta_min      3.3151
_cell_volume                     12882.9(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9653
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
1 omega 50.00 75.50 0.7500 30.0000
omega____ theta____ kappa____ phi______ frames
- 25.2489 179.0000 30.0000 34

2 omega 33.00 90.75 0.7500 30.0000
omega____ theta____ kappa____ phi______ frames
- 25.2489 -139.0000 140.0000 77

3 omega 34.00 89.50 0.7500 30.0000
omega____ theta____ kappa____ phi______ frames
- 25.2489 -139.0000 -20.0000 74

4 omega 49.00 74.50 0.7500 30.0000
omega____ theta____ kappa____ phi______ frames
- 25.2489 179.0000 -180.0000 34

5 omega -90.00 -32.25 0.7500 30.0000
omega____ theta____ kappa____ phi______ frames
- -27.1239 179.0000 -90.0000 77

6 omega -49.00 18.50 0.7500 30.0000
omega____ theta____ kappa____ phi______ frames
- -27.1239 37.0000 -120.0000 90

7 omega -54.00 -25.50 0.7500 30.0000
omega____ theta____ kappa____ phi______ frames
- -27.1239 77.0000 -180.0000 38

8 omega -85.00 45.50 0.7500 30.0000
omega____ theta____ kappa____ phi______ frames
- -27.1239 0.0000 -180.0000 174

9 omega -97.00 -46.00 0.7500 30.0000
omega____ theta____ kappa____ phi______ frames
- -27.1239 -77.0000 120.0000 68

;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            66545
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    7.586
_exptl_absorpt_correction_T_max  0.4810
_exptl_absorpt_correction_T_min  0.1992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'monoclinic prism'
_exptl_crystal_F_000             6520
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         5.447
_refine_diff_density_min         -5.634
_refine_diff_density_rms         0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.143
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     465
_refine_ls_number_reflns         8304
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0865
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1353P)²+484.7964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2655
_refine_ls_wR_factor_ref         0.2725
_reflns_number_gt                5833
_reflns_number_total             8304
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03443F.TXT
_cod_data_source_block           vm197_3
_cod_database_code               7105692
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.569486(18) 0.38825(3) 0.816674(18) 0.03755(19) Uani 1 1 d . . .
U2 U 0.5000 0.22472(6) 0.7500 0.0380(3) Uani 1 4 d S . .
U3 U 0.5000 0.55524(6) 0.7500 0.0359(3) Uani 1 4 d S . .
O1U O 0.5568(5) 0.3189(8) 0.7500 0.041(3) Uani 1 2 d S . .
O2U O 0.5000 0.4553(9) 0.8041(5) 0.041(3) Uani 1 2 d S . .
O3U O 0.5000 0.2968(9) 0.8239(5) 0.038(3) Uani 1 2 d S . .
H3O H 0.5000 0.2611 0.8522 0.045 Uiso 1 2 calc SR . .
O4U O 0.4228(5) 0.4792(8) 0.7500 0.036(3) Uani 1 2 d S . .
H4O H 0.3929 0.5142 0.7500 0.043 Uiso 1 2 calc SR . .
O1 O 0.5545(4) 0.6166(7) 0.6925(4) 0.047(2) Uani 1 1 d . . .
O2 O 0.5984(4) 0.5205(6) 0.6559(4) 0.043(2) Uani 1 1 d . . .
C1 C 0.5866(5) 0.5929(12) 0.6647(5) 0.048(4) Uani 1 1 d . . .
C2 C 0.6126(6) 0.6585(10) 0.6373(5) 0.049(3) Uani 1 1 d . . .
C3 C 0.6546(7) 0.6416(13) 0.6122(6) 0.060(4) Uani 1 1 d . . .
H3 H 0.6685 0.5883 0.6131 0.072 Uiso 1 1 calc R . .
C4 C 0.6761(8) 0.7022(14) 0.5862(7) 0.071(5) Uani 1 1 d . . .
H4 H 0.7050 0.6899 0.5694 0.085 Uiso 1 1 calc R . .
C5 C 0.6577(10) 0.7778(17) 0.5836(9) 0.089(7) Uani 1 1 d . . .
H5 H 0.6736 0.8187 0.5657 0.106 Uiso 1 1 calc R . .
C6 C 0.6165(10) 0.7953(16) 0.6068(11) 0.099(9) Uani 1 1 d . . .
H6 H 0.6026 0.8484 0.6042 0.119 Uiso 1 1 calc R . .
C7 C 0.5936(7) 0.7359(13) 0.6349(8) 0.074(6) Uani 1 1 d . . .
H7 H 0.5652 0.7495 0.6521 0.088 Uiso 1 1 calc R . .
O11 O 0.4441(4) 0.1520(7) 0.7999(4) 0.052(3) Uani 1 1 d . . .
O12 O 0.4008(4) 0.2506(8) 0.8371(5) 0.059(3) Uani 1 1 d . . .
C11 C 0.4087(6) 0.1796(10) 0.8254(8) 0.063(5) Uani 1 1 d . A .
C12 C 0.3655(15) 0.112(2) 0.8201(13) 0.057(9) Uani 0.50 1 d P A 1
C13 C 0.3713(14) 0.0361(18) 0.8027(15) 0.057(10) Uani 0.50 1 d P A 1
H13 H 0.4006 0.0227 0.7868 0.069 Uiso 0.50 1 calc PR A 1
C14 C 0.3366(16) -0.021(4) 0.8073(17) 0.090(16) Uani 0.50 1 d P A 1
H14 H 0.3429 -0.0752 0.7973 0.108 Uiso 0.50 1 calc PR A 1
C15 C 0.2923(14) -0.002(3) 0.8262(17) 0.077(13) Uani 0.50 1 d P A 1
H15 H 0.2660 -0.0404 0.8268 0.093 Uiso 0.50 1 calc PR A 1
C16 C 0.2886(14) 0.075(2) 0.8440(15) 0.066(10) Uani 0.50 1 d P A 1
H16 H 0.2591 0.0886 0.8595 0.079 Uiso 0.50 1 calc PR A 1
C17 C 0.3223(13) 0.131(3) 0.8415(14) 0.062(9) Uani 0.50 1 d P A 1
H17 H 0.3170 0.1836 0.8543 0.074 Uiso 0.50 1 calc PR A 1
C12B C 0.3780(12) 0.115(2) 0.8505(17) 0.058(9) Uani 0.50 1 d P A 2
C13B C 0.3731(9) 0.0427(13) 0.8324(10) 0.069(12) Uani 0.50 1 d P A 2
H13B H 0.3882 0.0315 0.8034 0.083 Uiso 0.50 1 calc PR A 2
C14B C 0.3465(9) -0.0189(13) 0.8541(10) 0.102(18) Uani 0.50 1 d PR A 2
H14B H 0.3449 -0.0719 0.8405 0.123 Uiso 0.50 1 calc PR A 2
C15B C 0.3223(9) -0.0031(13) 0.8956(10) 0.15(4) Uani 0.50 1 d PR A 2
H15B H 0.3042 -0.0452 0.9103 0.185 Uiso 0.50 1 calc PR A 2
C16B C 0.3247(9) 0.0745(13) 0.9154(10) 0.13(2) Uani 0.50 1 d PRU A 2
H16B H 0.3082 0.0853 0.9438 0.151 Uiso 0.50 1 calc PR A 2
C17B C 0.3513(9) 0.1361(13) 0.8938(10) 0.11(2) Uani 0.50 1 d PR A 2
H17B H 0.3523 0.1900 0.9063 0.135 Uiso 0.50 1 calc PR A 2
O21 O 0.6526(4) 0.3757(6) 0.7886(4) 0.047(2) Uani 1 1 d . . .
C21 C 0.6707(7) 0.3638(13) 0.7500 0.048(5) Uani 1 2 d S . .
C22 C 0.7233(8) 0.3299(15) 0.7500 0.057(6) Uani 1 2 d S . .
C23 C 0.7465(8) 0.3144(16) 0.7908(8) 0.089(8) Uani 1 1 d . . .
H23 H 0.7311 0.3269 0.8195 0.107 Uiso 1 1 calc R . .
C24 C 0.7933(7) 0.2800(18) 0.7904(10) 0.096(9) Uani 1 1 d . . .
H24 H 0.8094 0.2665 0.8187 0.115 Uiso 1 1 calc R . .
C25 C 0.8144(10) 0.2667(15) 0.7500 0.078(10) Uani 1 2 d S . .
H25 H 0.8468 0.2463 0.7500 0.093 Uiso 1 2 calc SR . .
O31 O 0.5407(4) 0.3968(7) 0.8957(4) 0.048(2) Uani 1 1 d . . .
C31 C 0.5000 0.3959(14) 0.9159(7) 0.042(4) Uani 1 2 d S . .
C32 C 0.5000 0.3925(15) 0.9678(8) 0.050(5) Uani 1 2 d S . .
C33 C 0.5409(8) 0.394(2) 0.9921(7) 0.104(11) Uani 1 1 d . . .
H33 H 0.5710 0.3969 0.9759 0.125 Uiso 1 1 calc R . .
C34 C 0.5417(9) 0.391(2) 1.0399(7) 0.107(11) Uani 1 1 d . . .
H34 H 0.5718 0.3937 1.0562 0.128 Uiso 1 1 calc R . .
C35 C 0.5000 0.385(2) 1.0631(10) 0.084(10) Uani 1 2 d S . .
H35 H 0.5000 0.3754 1.0957 0.101 Uiso 1 2 calc SR . .
N2 N 0.5000 0.726(2) 0.7500 0.061(8) Uani 1 4 d SU . 1
C51 C 0.4609(10) 0.7733(16) 0.7500 0.060(6) Uani 1 2 d SU B 1
H51 H 0.4305 0.7453 0.7500 0.072 Uiso 1 2 calc SR B 1
C52 C 0.4576(15) 0.8583(17) 0.7500 0.082(10) Uani 1 2 d S B 1
H52 H 0.4269 0.8851 0.7500 0.099 Uiso 1 2 calc SR B 1
C53 C 0.5000 0.9017(8) 0.7500 0.066(11) Uani 1 4 d S . 1
H53 H 0.5000 0.9599 0.7500 0.080 Uiso 1 4 calc SR . 1
N1 N 0.6398 0.3751(8) 0.8869 0.046(6) Uani 0.50 1 d PR . 1
C41 C 0.6840 0.4157(8) 0.8822 0.050(7) Uani 0.50 1 d PR . 1
H41 H 0.6884 0.4543 0.8579 0.060 Uiso 0.50 1 calc PR . 1
C42 C 0.7218 0.3999(8) 0.9132 0.076(13) Uani 0.50 1 d PR . 1
H42 H 0.7520 0.4277 0.9099 0.091 Uiso 0.50 1 calc PR . 1
C43 C 0.7153 0.3434(8) 0.9488 0.079(15) Uani 0.50 1 d PR . 1
H43 H 0.7411 0.3326 0.9699 0.095 Uiso 0.50 1 calc PR . 1
C44 C 0.6711 0.3028(8) 0.9535 0.068(10) Uani 0.50 1 d PR . 1
H44 H 0.6667 0.2642 0.9779 0.082 Uiso 0.50 1 calc PR . 1
C45 C 0.6333 0.3186(8) 0.9226 0.051(7) Uani 0.50 1 d PR . 1
H45 H 0.6031 0.2908 0.9258 0.062 Uiso 0.50 1 calc PR . 1
N3 N 0.1727(9) 0.0652(16) 0.7500 0.076(7) Uani 1 2 d S . 2
C61 C 0.2070(14) 0.079(3) 0.7651(13) 0.073(12) Uani 0.50 1 d P . 2
C62 C 0.2635(10) 0.0857(16) 0.7845(9) 0.12(2) Uani 0.50 1 d P . 2
N1B N 0.7367(10) 0.3543(16) 0.9734(9) 0.118(17) Uani 0.50 1 d PRU . 2
C41B C 0.7228(10) 0.4261(16) 0.9954(9) 0.102(16) Uani 0.50 1 d PR . 2
H41B H 0.7408 0.4456 1.0214 0.122 Uiso 0.50 1 calc PR . 2
C42B C 0.6824(10) 0.4695(16) 0.9797(9) 0.13(2) Uani 0.50 1 d PR . 2
C43B C 0.6560(10) 0.4411(16) 0.9418(9) 0.12(2) Uani 0.50 1 d PR . 2
H43B H 0.6284 0.4707 0.9311 0.144 Uiso 0.50 1 calc PR . 2
C44B C 0.6699(10) 0.3694(16) 0.9197(9) 0.13(3) Uani 0.50 1 d PR . 2
H44B H 0.6519 0.3499 0.8938 0.154 Uiso 0.50 1 calc PR . 2
C45B C 0.7103(10) 0.3261(16) 0.9355(9) 0.14(3) Uani 0.50 1 d PRU . 2
H45B H 0.7198 0.2770 0.9203 0.170 Uiso 0.50 1 calc PR . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O2U U1 O1U 88.7(5) . . ?
O2U U1 O31 81.0(4) . . ?
O1U U1 O31 141.4(4) . . ?
O2U U1 O21 142.3(4) . . ?
O1U U1 O21 79.6(4) . . ?
O31 U1 O21 128.8(4) . . ?
O2U U1 O3U 69.2(4) . . ?
O1U U1 O3U 69.1(5) . . ?
O31 U1 O3U 72.4(4) . . ?
O21 U1 O3U 135.6(4) . . ?
O2U U1 O2 84.0(4) . 10_557 ?
O1U U1 O2 140.6(4) . 10_557 ?
O31 U1 O2 75.5(4) . 10_557 ?
O21 U1 O2 82.9(4) . 10_557 ?
O3U U1 O2 140.6(4) . 10_557 ?
O2U U1 O4U 69.3(5) . 3_656 ?
O1U U1 O4U 69.5(4) . 3_656 ?
O31 U1 O4U 137.4(4) . 3_656 ?
O21 U1 O4U 73.0(4) . 3_656 ?
O3U U1 O4U 120.7(4) . 3_656 ?
O2 U1 O4U 71.7(4) 10_557 3_656 ?
O2U U1 O12 140.4(4) . 12_655 ?
O1U U1 O12 78.2(4) . 12_655 ?
O31 U1 O12 86.3(4) . 12_655 ?
O21 U1 O12 72.1(4) . 12_655 ?
O3U U1 O12 71.2(4) . 12_655 ?
O2 U1 O12 128.7(4) 10_557 12_655 ?
O4U U1 O12 135.8(4) 3_656 12_655 ?
O2U U1 N1 138.0(4) . . ?
O1U U1 N1 133.0(4) . . ?
O31 U1 N1 63.2(3) . . ?
O21 U1 N1 65.6(3) . . ?
O3U U1 N1 115.5(4) . . ?
O2 U1 N1 67.0(4) 10_557 . ?
O4U U1 N1 123.8(3) 3_656 . ?
O12 U1 N1 61.9(4) 12_655 . ?
O2U U1 U2 80.5(3) . . ?
O1U U1 U2 30.7(3) . . ?
O31 U1 U2 110.6(3) . . ?
O21 U1 U2 104.1(3) . . ?
O3U U1 U2 38.6(3) . . ?
O2 U1 U2 162.0(2) 10_557 . ?
O4U U1 U2 94.3(3) 3_656 . ?
O12 U1 U2 69.2(3) 12_655 . ?
N1 U1 U2 130.9(3) . . ?
O2U U1 U1 31.2(3) . 12_655 ?
O1U U1 U1 81.1(3) . 12_655 ?
O31 U1 U1 70.9(3) . 12_655 ?
O21 U1 U1 160.0(3) . 12_655 ?
O3U U1 U1 38.3(3) . 12_655 ?
O2 U1 U1 109.0(2) 10_557 12_655 ?
O4U U1 U1 95.0(3) 3_656 12_655 ?
O12 U1 U1 109.3(3) 12_655 12_655 ?
N1 U1 U1 133.49(2) . 12_655 ?
U2 U1 U1 59.888(10) . 12_655 ?
O2U U1 U1 80.7(4) . 10_557 ?
O1U U1 U1 31.7(3) . 10_557 ?
O31 U1 U1 160.6(3) . 10_557 ?
O21 U1 U1 70.6(3) . 10_557 ?
O3U U1 U1 94.9(3) . 10_557 ?
O2 U1 U1 108.9(2) 10_557 10_557 ?
O4U U1 U1 38.0(2) 3_656 10_557 ?
O12 U1 U1 103.8(3) 12_655 10_557 ?
N1 U1 U1 136.17(3) . 10_557 ?
U2 U1 U1 59.690(10) . 10_557 ?
U1 U1 U1 90.0 12_655 10_557 ?
O1U U2 O1U 90.8(7) 3_656 . ?
O1U U2 O11 143.0(3) 3_656 3_656 ?
O1U U2 O11 83.9(4) . 3_656 ?
O1U U2 O11 83.9(4) 3_656 . ?
O1U U2 O11 143.0(3) . . ?
O11 U2 O11 121.0(6) 3_656 . ?
O1U U2 O11 143.0(3) 3_656 12_655 ?
O1U U2 O11 83.9(4) . 12_655 ?
O11 U2 O11 73.0(6) 3_656 12_655 ?
O11 U2 O11 79.0(6) . 12_655 ?
O1U U2 O11 83.9(4) 3_656 10_557 ?
O1U U2 O11 143.0(3) . 10_557 ?
O11 U2 O11 79.0(6) 3_656 10_557 ?
O11 U2 O11 73.0(6) . 10_557 ?
O11 U2 O11 121.0(6) 12_655 10_557 ?
O1U U2 O3U 70.1(2) 3_656 10_557 ?
O1U U2 O3U 70.1(3) . 10_557 ?
O11 U2 O3U 73.6(4) 3_656 10_557 ?
O11 U2 O3U 139.3(3) . 10_557 ?
O11 U2 O3U 139.3(3) 12_655 10_557 ?
O11 U2 O3U 73.6(4) 10_557 10_557 ?
O1U U2 O3U 70.1(2) 3_656 . ?
O1U U2 O3U 70.1(3) . . ?
O11 U2 O3U 139.3(3) 3_656 . ?
O11 U2 O3U 73.6(4) . . ?
O11 U2 O3U 73.6(4) 12_655 . ?
O11 U2 O3U 139.3(3) 10_557 . ?
O3U U2 O3U 122.1(7) 10_557 . ?
O1U U2 U1 82.2(3) 3_656 . ?
O1U U2 U1 31.73(10) . . ?
O11 U2 U1 109.1(3) 3_656 . ?
O11 U2 U1 111.4(3) . . ?
O11 U2 U1 74.1(3) 12_655 . ?
O11 U2 U1 164.8(3) 10_557 . ?
O3U U2 U1 95.8(3) 10_557 . ?
O3U U2 U1 38.6(2) . . ?
O1U U2 U1 31.73(10) 3_656 12_655 ?
O1U U2 U1 82.2(3) . 12_655 ?
O11 U2 U1 164.8(3) 3_656 12_655 ?
O11 U2 U1 74.1(3) . 12_655 ?
O11 U2 U1 111.4(3) 12_655 12_655 ?
O11 U2 U1 109.1(3) 10_557 12_655 ?
O3U U2 U1 95.8(3) 10_557 12_655 ?
O3U U2 U1 38.6(2) . 12_655 ?
U1 U2 U1 60.22(2) . 12_655 ?
O1U U2 U1 31.72(10) 3_656 3_656 ?
O1U U2 U1 82.2(3) . 3_656 ?
O11 U2 U1 111.4(3) 3_656 3_656 ?
O11 U2 U1 109.1(3) . 3_656 ?
O11 U2 U1 164.8(3) 12_655 3_656 ?
O11 U2 U1 74.1(3) 10_557 3_656 ?
O3U U2 U1 38.6(2) 10_557 3_656 ?
O3U U2 U1 95.8(3) . 3_656 ?
U1 U2 U1 90.74(3) . 3_656 ?
U1 U2 U1 60.62(2) 12_655 3_656 ?
O1U U2 U1 82.2(3) 3_656 10_557 ?
O1U U2 U1 31.73(10) . 10_557 ?
O11 U2 U1 74.1(3) 3_656 10_557 ?
O11 U2 U1 164.8(3) . 10_557 ?
O11 U2 U1 109.1(3) 12_655 10_557 ?
O11 U2 U1 111.4(3) 10_557 10_557 ?
O3U U2 U1 38.6(2) 10_557 10_557 ?
O3U U2 U1 95.8(3) . 10_557 ?
U1 U2 U1 60.62(2) . 10_557 ?
U1 U2 U1 90.74(3) 12_655 10_557 ?
U1 U2 U1 60.22(2) 3_656 10_557 ?
O2U U3 O2U 87.4(7) . 10_557 ?
O2U U3 O1 80.2(4) . 3_656 ?
O2U U3 O1 139.8(3) 10_557 3_656 ?
O2U U3 O1 80.2(4) . 10_557 ?
O2U U3 O1 139.8(3) 10_557 10_557 ?
O1 U3 O1 75.4(5) 3_656 10_557 ?
O2U U3 O1 139.8(3) . 12_655 ?
O2U U3 O1 80.2(4) 10_557 12_655 ?
O1 U3 O1 85.2(6) 3_656 12_655 ?
O1 U3 O1 131.6(5) 10_557 12_655 ?
O2U U3 O1 139.8(3) . . ?
O2U U3 O1 80.2(4) 10_557 . ?
O1 U3 O1 131.6(5) 3_656 . ?
O1 U3 O1 85.2(6) 10_557 . ?
O1 U3 O1 75.4(5) 12_655 . ?
O2U U3 O4U 68.5(2) . . ?
O2U U3 O4U 68.5(2) 10_557 . ?
O1 U3 O4U 71.3(3) 3_656 . ?
O1 U3 O4U 137.3(3) 10_557 . ?
O1 U3 O4U 71.3(3) 12_655 . ?
O1 U3 O4U 137.3(3) . . ?
O2U U3 O4U 68.5(2) . 3_656 ?
O2U U3 O4U 68.5(2) 10_557 3_656 ?
O1 U3 O4U 137.3(3) 3_656 3_656 ?
O1 U3 O4U 71.3(3) 10_557 3_656 ?
O1 U3 O4U 137.3(3) 12_655 3_656 ?
O1 U3 O4U 71.3(3) . 3_656 ?
O4U U3 O4U 119.2(6) . 3_656 ?
O2U U3 N2 136.3(3) . . ?
O2U U3 N2 136.3(3) 10_557 . ?
O1 U3 N2 65.8(3) 3_656 . ?
O1 U3 N2 65.8(3) 10_557 . ?
O1 U3 N2 65.8(3) 12_655 . ?
O1 U3 N2 65.8(3) . . ?
O4U U3 N2 120.4(3) . . ?
O4U U3 N2 120.4(3) 3_656 . ?
O2U U3 U1 30.86(9) . 12_655 ?
O2U U3 U1 80.3(3) 10_557 12_655 ?
O1 U3 U1 69.5(3) 3_656 12_655 ?
O1 U3 U1 104.9(3) 10_557 12_655 ?
O1 U3 U1 109.0(3) 12_655 12_655 ?
O1 U3 U1 158.8(3) . 12_655 ?
O4U U3 U1 38.06(18) . 12_655 ?
O4U U3 U1 94.0(3) 3_656 12_655 ?
N2 U3 U1 135.231(14) . 12_655 ?
O2U U3 U1 30.86(9) . . ?
O2U U3 U1 80.3(3) 10_557 . ?
O1 U3 U1 104.9(3) 3_656 . ?
O1 U3 U1 69.5(3) 10_557 . ?
O1 U3 U1 158.8(3) 12_655 . ?
O1 U3 U1 109.0(3) . . ?
O4U U3 U1 94.0(3) . . ?
O4U U3 U1 38.06(18) 3_656 . ?
N2 U3 U1 135.231(14) . . ?
U1 U3 U1 59.54(2) 12_655 . ?
O2U U3 U1 80.3(3) . 3_656 ?
O2U U3 U1 30.87(9) 10_557 3_656 ?
O1 U3 U1 109.0(3) 3_656 3_656 ?
O1 U3 U1 158.9(3) 10_557 3_656 ?
O1 U3 U1 69.5(3) 12_655 3_656 ?
O1 U3 U1 104.9(3) . 3_656 ?
O4U U3 U1 38.06(18) . 3_656 ?
O4U U3 U1 94.0(3) 3_656 3_656 ?
N2 U3 U1 135.230(14) . 3_656 ?
U1 U3 U1 59.93(2) 12_655 3_656 ?
U1 U3 U1 89.54(3) . 3_656 ?
U2 O1U U1 117.5(4) . . ?
U2 O1U U1 117.5(4) . 10_557 ?
U1 O1U U1 116.6(6) . 10_557 ?
U1 O2U U1 117.7(7) 12_655 . ?
U1 O2U U3 117.9(4) 12_655 . ?
U1 O2U U3 117.9(4) . . ?
U1 O3U U1 103.4(5) . 12_655 ?
U1 O3U U2 102.8(4) . . ?
U1 O3U U2 102.8(4) 12_655 . ?
U1 O4U U1 103.9(5) 12_655 3_656 ?
U1 O4U U3 103.5(4) 12_655 . ?
U1 O4U U3 103.5(4) 3_656 . ?
C1 O1 U3 137.5(11) . . ?
C1 O2 U1 133.6(10) . 10_557 ?
O2 C1 O1 127.0(15) . . ?
O2 C1 C2 116.4(13) . . ?
O1 C1 C2 116.6(16) . . ?
C7 C2 C3 118.3(17) . . ?
C7 C2 C1 120.2(16) . . ?
C3 C2 C1 121.5(16) . . ?
C4 C3 C2 120(2) . . ?
C5 C4 C3 122(2) . . ?
C4 C5 C6 119(2) . . ?
C5 C6 C7 121(2) . . ?
C2 C7 C6 120(2) . . ?
C11 O11 U2 129.9(10) . . ?
C11 O12 U1 137.7(12) . 12_655 ?
O12 C11 O11 127.9(15) . . ?
O12 C11 C12B 115(2) . . ?
O11 C11 C12B 116(2) . . ?
O12 C11 C12 122.6(18) . . ?
O11 C11 C12 105.0(19) . . ?
C12B C11 C12 34.5(19) . . ?
C13 C12 C17 118(4) . . ?
C13 C12 C11 125(3) . . ?
C17 C12 C11 116(3) . . ?
C14 C13 C12 121(4) . . ?
C13 C14 C15 121(4) . . ?
C16 C15 C14 115(4) . . ?
C17 C16 C15 125(4) . . ?
C16 C17 C12 119(4) . . ?
C13B C12B C17B 120(3) . . ?
C13B C12B C11 120(3) . . ?
C17B C12B C11 120(3) . . ?
C12B C13B C14B 122(2) . . ?
C13B C14B C15B 120.0 . . ?
C16B C15B C14B 120.0 . . ?
C17B C16B C15B 120.0 . . ?
C16B C17B C12B 117.7(15) . . ?
C21 O21 U1 133.7(11) . . ?
O21 C21 O21 129(2) . 10_557 ?
O21 C21 C22 115.6(10) . . ?
O21 C21 C22 115.6(10) 10_557 . ?
C23 C22 C23 119(2) . 10_557 ?
C23 C22 C21 120.2(12) . . ?
C23 C22 C21 120.3(12) 10_557 . ?
C22 C23 C24 120(2) . . ?
C25 C24 C23 118(2) . . ?
C24 C25 C24 124(3) . 10_557 ?
C31 O31 U1 136.4(11) . . ?
O31 C31 O31 125.1(19) . 12_655 ?
O31 C31 C32 117.5(10) . . ?
O31 C31 C32 117.5(10) 12_655 . ?
C33 C32 C33 116(2) . 12_655 ?
C33 C32 C31 121.9(12) . . ?
C33 C32 C31 121.9(12) 12_655 . ?
C32 C33 C34 123(2) . . ?
C35 C34 C33 119(2) . . ?
C34 C35 C34 119(3) . 12_655 ?
C51 N2 C51 108(3) . 3_656 ?
C51 N2 U3 126.0(17) . . ?
C51 N2 U3 126.0(17) 3_656 . ?
N2 C51 C52 130(3) . . ?
C53 C52 C51 118(3) . . ?
C52 C53 C52 117(3) 3_656 . ?
C45 N1 C41 120.0 . . ?
C45 N1 U1 119.7(2) . . ?
C41 N1 U1 119.60(17) . . ?
N1 C41 C42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C44 C43 C42 120.0 . . ?
C43 C44 C45 120.0 . . ?
N1 C45 C44 120.0 . . ?
C61 N3 C61 48(4) 10_557 . ?
C61 C61 N3 66(2) 10_557 . ?
C61 C61 C62 109.7(16) 10_557 . ?
N3 C61 C62 170(5) . . ?
C61 C62 C62 70.3(16) . 10_557 ?
C41B N1B C45B 119.7 . . ?
N1B C41B C42B 120.0 . . ?
C43B C42B C41B 120.1 . . ?
C43B C42B C42B 144.5(9) . 4_567 ?
C41B C42B C42B 94.7(12) . 4_567 ?
C44B C43B C42B 119.9 . . ?
C43B C44B C45B 120.0 . . ?
N1B C45B C44B 120.3 . . ?
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 O2U 2.228(8) . ?
U1 O1U 2.254(7) . ?
U1 O31 2.411(11) . ?
U1 O21 2.429(10) . ?
U1 O3U 2.430(9) . ?
U1 O2 2.432(10) 10_557 ?
U1 O4U 2.435(8) 3_656 ?
U1 O12 2.461(12) 12_655 ?
U1 N1 2.8015(12) . ?
U1 U2 3.7999(9) . ?
U1 U1 3.8128(10) 12_655 ?
U1 U1 3.8357(10) 10_557 ?
U2 O1U 2.190(14) 3_656 ?
U2 O1U 2.190(14) . ?
U2 O11 2.412(11) 3_656 ?
U2 O11 2.412(11) . ?
U2 O11 2.412(11) 12_655 ?
U2 O11 2.413(11) 10_557 ?
U2 O3U 2.431(13) 10_557 ?
U2 O3U 2.431(13) . ?
U2 U1 3.7999(9) 12_655 ?
U2 U1 3.8000(9) 3_656 ?
U2 U1 3.8000(9) 10_557 ?
U3 O2U 2.255(15) . ?
U3 O2U 2.255(15) 10_557 ?
U3 O1 2.443(11) 3_656 ?
U3 O1 2.443(11) 10_557 ?
U3 O1 2.443(11) 12_655 ?
U3 O1 2.443(11) . ?
U3 O4U 2.454(13) . ?
U3 O4U 2.454(13) 3_656 ?
U3 N2 2.78(3) . ?
U3 U1 3.8397(9) 12_655 ?
U3 U1 3.8398(9) 3_656 ?
O1U U1 2.254(7) 10_557 ?
O2U U1 2.228(8) 12_655 ?
O3U U1 2.430(9) 12_655 ?
O4U U1 2.435(8) 12_655 ?
O4U U1 2.435(8) 3_656 ?
O1 C1 1.253(19) . ?
O2 C1 1.25(2) . ?
O2 U1 2.432(10) 10_557 ?
C1 C2 1.51(2) . ?
C2 C7 1.37(2) . ?
C2 C3 1.39(2) . ?
C3 C4 1.37(3) . ?
C4 C5 1.33(3) . ?
C5 C6 1.34(3) . ?
C6 C7 1.41(3) . ?
O11 C11 1.30(2) . ?
O12 C11 1.23(2) . ?
O12 U1 2.461(12) 12_655 ?
C11 C12B 1.53(3) . ?
C11 C12 1.63(5) . ?
C12 C13 1.35(5) . ?
C12 C17 1.37(5) . ?
C13 C14 1.34(6) . ?
C14 C15 1.36(5) . ?
C15 C16 1.36(6) . ?
C16 C17 1.30(5) . ?
C12B C13B 1.30(5) . ?
C12B C17B 1.48(5) . ?
C13B C14B 1.3899 . ?
C14B C15B 1.3902 . ?
C15B C16B 1.3899 . ?
C16B C17B 1.3899 . ?
O21 C21 1.232(14) . ?
C21 O21 1.232(14) 10_557 ?
C21 C22 1.55(3) . ?
C22 C23 1.36(3) . ?
C22 C23 1.36(3) 10_557 ?
C23 C24 1.40(3) . ?
C24 C25 1.32(3) . ?
C25 C24 1.32(3) 10_557 ?
O31 C31 1.259(14) . ?
C31 O31 1.259(14) 12_655 ?
C31 C32 1.49(3) . ?
C32 C33 1.32(2) . ?
C32 C33 1.32(2) 12_655 ?
C33 C34 1.38(3) . ?
C34 C35 1.33(3) . ?
C35 C34 1.33(3) 12_655 ?
N2 C51 1.33(3) . ?
N2 C51 1.33(3) 3_656 ?
C51 C52 1.39(4) . ?
C52 C53 1.36(3) . ?
C53 C52 1.36(3) 3_656 ?
N1 C45 1.3900 . ?
N1 C41 1.3900 . ?
C41 C42 1.3901 . ?
C42 C43 1.3900 . ?
C43 C44 1.3899 . ?
C44 C45 1.3901 . ?
N3 C61 1.06(4) 10_557 ?
N3 C61 1.06(4) . ?
C61 C61 0.87(8) 10_557 ?
C61 C62 1.65(5) . ?
C62 C62 1.98(5) 10_557 ?
N1B C41B 1.3860 . ?
N1B C45B 1.3873 . ?
C41B C42B 1.3909 . ?
C42B C43B 1.3882 . ?
C42B C42B 1.54(5) 4_567 ?
C43B C44B 1.3849 . ?
C44B C45B 1.3899 . ?
