#------------------------------------------------------------------------------
#$Date: 2016-02-04 02:21:52 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175565 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/46/4344674.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_4344674
loop_
_publ_author_name
'Mäkelä, Toni'
'Minkkinen, Miia-Elina'
'Rissanen, Kari'
_publ_section_title
;
 Ion Pair Binding in the Solid-State with Ditopic Crown Ether Uranyl
 Salophen Receptors.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1339
_journal_page_last               1346
_journal_paper_doi               10.1021/acs.inorgchem.5b02780
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C28 H30 Cl Li N2 O10 U, 1.44(H4.5 O2.25), O'
_chemical_formula_sum            'C28 H36.5 Cl Li N2 O14.25 U'
_chemical_formula_weight         909.51
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2015-11-25
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.620(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.9290(3)
_cell_length_b                   18.4658(3)
_cell_length_c                   23.7388(5)
_cell_measurement_reflns_used    6561
_cell_measurement_temperature    170
_cell_measurement_theta_max      28.9500
_cell_measurement_theta_min      2.2140
_cell_volume                     7268.8(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean 16.0107
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega   -1.00   85.00   1.0000  125.0000
omega____ theta____ kappa____ phi______ frames
    -       17.2431   57.0000  120.0000 86

  2 omega  -48.00   42.00   1.0000  125.0000
omega____ theta____ kappa____ phi______ frames
    -       17.2431  -77.0000    0.0000 90
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0071925000
_diffrn_orient_matrix_UB_12      -0.0328337000
_diffrn_orient_matrix_UB_13      0.0157279000
_diffrn_orient_matrix_UB_21      -0.0107032000
_diffrn_orient_matrix_UB_22      -0.0199357000
_diffrn_orient_matrix_UB_23      -0.0259848000
_diffrn_orient_matrix_UB_31      0.0407361000
_diffrn_orient_matrix_UB_32      0.0005762000
_diffrn_orient_matrix_UB_33      -0.0031420000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0446
_diffrn_reflns_laue_measured_fraction_full 0.967
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14277
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.220
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.603
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_description       block
_exptl_crystal_F_000             3556
_exptl_crystal_recrystallization_method 'Evaporation of acetonitrile'
_exptl_crystal_size_max          0.1258
_exptl_crystal_size_mid          0.0623
_exptl_crystal_size_min          0.0295
_refine_diff_density_max         1.604
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         6365
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0316P)²+6.5565P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0639
_refine_ls_wR_factor_ref         0.0666
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5461
_reflns_number_total             6365
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02780_si_004.cif
_cod_data_source_block           R1_LiCl
_cod_original_formula_sum        'C28 H36.50 Cl Li N2 O14.25 U'
_cod_database_code               4344674
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         'C30 H31 N2 O11 Li1 Cl1 U1'
_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.
;
_reflns_odcompleteness_completeness 98.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H13B-H12A
 2.1 with sigma of 0.01
 H10A-H10_$1
 2.1 with sigma of 0.005
3. Others
 Fixed Sof: O14(0.25) H14A(0.25) H14B(0.25)
4.a Free rotating group:
 O12(H12A,H12B), O15(H15A,H15B), O14(H14A,H14B)
4.b Rotating group:
 O10(H10A,H10B), O13(H13A,H13B)
4.c Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B)
4.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C17(H17), C20(H20)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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_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 0.00993(2) 0.43377(2) 0.23392(2) 0.01518(6) Uani 1 1 d . . . . .
Cl1 Cl -0.13788(6) 0.48630(6) 0.17219(5) 0.0257(2) Uani 1 1 d . . . . .
O1 O 0.01729(16) 0.50662(15) 0.28363(13) 0.0237(7) Uani 1 1 d . . . . .
O2 O 0.01219(16) 0.35792(14) 0.18793(12) 0.0204(6) Uani 1 1 d . . . . .
O3 O 0.04406(16) 0.50530(14) 0.16662(12) 0.0208(7) Uani 1 1 d . . . . .
O4 O -0.07283(15) 0.37634(15) 0.28249(12) 0.0213(7) Uani 1 1 d . . . . .
O5 O 0.40067(15) 0.28584(13) 0.28686(12) 0.0175(6) Uani 1 1 d . . . . .
O6 O 0.55590(16) 0.29628(16) 0.33622(13) 0.0269(7) Uani 1 1 d . . . . .
O7 O 0.58006(18) 0.19483(19) 0.41628(13) 0.0353(8) Uani 1 1 d . . . . .
O8 O 0.43784(17) 0.15020(16) 0.43868(13) 0.0297(8) Uani 1 1 d . . . . .
O9 O 0.33277(15) 0.20439(14) 0.34831(12) 0.0186(6) Uani 1 1 d . . . . .
O10 O 0.4417(2) 0.3158(2) 0.41736(15) 0.0542(11) Uani 1 1 d . . . . .
H10A H 0.4079 0.3146 0.4501 0.081 Uiso 1 1 d DGR . . . .
H10B H 0.4589 0.3710 0.4159 0.081 Uiso 1 1 d GR . . . .
N1 N 0.1642(2) 0.44654(17) 0.24880(15) 0.0171(8) Uani 1 1 d . . . . .
N2 N 0.09381(18) 0.36142(17) 0.31607(14) 0.0165(7) Uani 1 1 d . . . . .
C1 C 0.2016(2) 0.5041(2) 0.23809(18) 0.0180(9) Uani 1 1 d . . . . .
H1 H 0.2580 0.5059 0.2531 0.022 Uiso 1 1 calc R . . . .
C2 C 0.1664(2) 0.5663(2) 0.20566(18) 0.0180(9) Uani 1 1 d . . . . .
C3 C 0.2126(2) 0.6304(2) 0.20722(19) 0.0220(10) Uani 1 1 d . . . . .
H3 H 0.2652 0.6321 0.2305 0.026 Uiso 1 1 calc R . . . .
C4 C 0.1826(2) 0.6903(2) 0.1757(2) 0.0244(10) Uani 1 1 d . . . . .
H4 H 0.2137 0.7335 0.1784 0.029 Uiso 1 1 calc R . . . .
C5 C 0.1073(3) 0.6878(2) 0.14004(19) 0.0254(10) Uani 1 1 d . . . . .
H5 H 0.0871 0.7291 0.1179 0.030 Uiso 1 1 calc R . . . .
C6 C 0.0610(3) 0.6254(2) 0.13645(18) 0.0234(10) Uani 1 1 d . . . . .
H6 H 0.0101 0.6238 0.1108 0.028 Uiso 1 1 calc R . . . .
C7 C 0.0885(2) 0.5644(2) 0.17027(18) 0.0179(9) Uani 1 1 d . . . . .
C8 C 0.0747(2) 0.3498(2) 0.36518(18) 0.0215(10) Uani 1 1 d . . . . .
H8 H 0.1160 0.3312 0.3948 0.026 Uiso 1 1 calc R . . . .
C9 C -0.0030(2) 0.3620(2) 0.37990(18) 0.0208(9) Uani 1 1 d . . . . .
C10 C -0.0071(3) 0.3574(2) 0.4382(2) 0.0302(11) Uani 1 1 d . . . . .
H10 H 0.0404 0.3477 0.4660 0.036 Uiso 1 1 calc DR . . . .
C11 C -0.0791(3) 0.3669(3) 0.4557(2) 0.0381(12) Uani 1 1 d . . . . .
H11 H -0.0812 0.3643 0.4954 0.046 Uiso 1 1 calc R . . . .
C12 C -0.1481(3) 0.3801(3) 0.4152(2) 0.0340(12) Uani 1 1 d . . . . .
H12 H -0.1979 0.3867 0.4272 0.041 Uiso 1 1 calc R . . . .
C13 C -0.1462(3) 0.3840(2) 0.3575(2) 0.0263(10) Uani 1 1 d . . . . .
H13 H -0.1947 0.3931 0.3304 0.032 Uiso 1 1 calc R . . . .
C14 C -0.0737(2) 0.3747(2) 0.33806(19) 0.0209(9) Uani 1 1 d . . . . .
C15 C 0.2094(2) 0.3862(2) 0.27505(17) 0.0162(9) Uani 1 1 d . . . . .
C16 C 0.1725(2) 0.3416(2) 0.30906(17) 0.0170(9) Uani 1 1 d . . . . .
C17 C 0.2123(2) 0.2794(2) 0.33467(17) 0.0173(9) Uani 1 1 d . . . . .
H17 H 0.1864 0.2485 0.3574 0.021 Uiso 1 1 calc R . . . .
C18 C 0.2882(2) 0.2634(2) 0.32679(17) 0.0162(9) Uani 1 1 d . . . . .
C19 C 0.3256(2) 0.3085(2) 0.29243(17) 0.0163(9) Uani 1 1 d . . . . .
C20 C 0.2871(2) 0.3700(2) 0.26679(17) 0.0171(9) Uani 1 1 d . . . . .
H20 H 0.3130 0.4006 0.2440 0.021 Uiso 1 1 calc R . . . .
C21 C 0.4496(2) 0.3361(2) 0.2632(2) 0.0267(11) Uani 1 1 d . . . . .
H21A H 0.4485 0.3843 0.2814 0.032 Uiso 1 1 calc R . . . .
H21B H 0.4295 0.3413 0.2213 0.032 Uiso 1 1 calc R . . . .
C22 C 0.5338(2) 0.3060(2) 0.2753(2) 0.0258(10) Uani 1 1 d . . . . .
H22A H 0.5355 0.2592 0.2553 0.031 Uiso 1 1 calc R . . . .
H22B H 0.5713 0.3401 0.2620 0.031 Uiso 1 1 calc R . . . .
C23 C 0.6349(2) 0.2669(3) 0.3535(2) 0.0313(11) Uani 1 1 d . . . . .
H23A H 0.6760 0.3036 0.3493 0.038 Uiso 1 1 calc R . . . .
H23B H 0.6418 0.2244 0.3295 0.038 Uiso 1 1 calc R . . . .
C24 C 0.6437(3) 0.2449(3) 0.4154(2) 0.0379(13) Uani 1 1 d . . . . .
H24A H 0.6967 0.2218 0.4295 0.045 Uiso 1 1 calc R . . . .
H24B H 0.6387 0.2875 0.4397 0.045 Uiso 1 1 calc R . . . .
C25 C 0.5782(3) 0.1621(3) 0.4700(2) 0.0383(13) Uani 1 1 d . . . . .
H25A H 0.5691 0.1990 0.4982 0.046 Uiso 1 1 calc R . . . .
H25B H 0.6299 0.1371 0.4852 0.046 Uiso 1 1 calc R . . . .
C26 C 0.5103(3) 0.1090(3) 0.4590(2) 0.0385(13) Uani 1 1 d . . . . .
H26A H 0.5186 0.0732 0.4296 0.046 Uiso 1 1 calc R . . . .
H26B H 0.5067 0.0829 0.4947 0.046 Uiso 1 1 calc R . . . .
C27 C 0.3709(3) 0.1075(2) 0.41225(19) 0.0260(10) Uani 1 1 d . . . . .
H27A H 0.3546 0.0745 0.4408 0.031 Uiso 1 1 calc R . . . .
H27B H 0.3849 0.0780 0.3808 0.031 Uiso 1 1 calc R . . . .
C28 C 0.3027(3) 0.1593(2) 0.38855(19) 0.0235(10) Uani 1 1 d . . . . .
H28A H 0.2543 0.1323 0.3691 0.028 Uiso 1 1 calc R . . . .
H28B H 0.2884 0.1888 0.4198 0.028 Uiso 1 1 calc R . . . .
Li1 Li 0.4684(4) 0.2309(4) 0.3686(3) 0.0278(17) Uani 1 1 d . . . . .
O13 O 0.1617(2) 0.04528(19) 0.45582(15) 0.0455(9) Uani 1 1 d . . . A 1
H13A H 0.1531 0.0327 0.4201 0.068 Uiso 1 1 d GR . . A 1
H13B H 0.1733 0.0908 0.4582 0.068 Uiso 1 1 d DGR . . A 1
O12 O 0.1217(2) 0.18956(19) 0.46158(15) 0.0473(9) Uani 1 1 d . . . . .
H12A H 0.1198 0.1885 0.4247 0.071 Uiso 1 1 d DG . . . .
H12B H 0.1551 0.2232 0.4771 0.071 Uiso 1 1 d G . . . .
O15 O 0.2313(2) -0.0707(2) 0.56693(15) 0.0446(10) Uani 1 1 d . . . B 1
H15A H 0.2648 -0.0636 0.5983 0.067 Uiso 1 1 d G . . B 1
H15B H 0.1859 -0.0825 0.5743 0.067 Uiso 1 1 d G . . B 1
O14 O 0.2500 -0.0114(7) 0.5000 0.058(3) Uani 0.5 2 d S T P . .
H14A H 0.2706 -0.0421 0.4793 0.087 Uiso 0.25 1 d G . . . .
H14B H 0.2872 0.0186 0.5165 0.087 Uiso 0.25 1 d G . . . .
O11 O 0.23113(17) 0.31011(12) 0.50931(14) 0.0201(7) 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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-19 -16 8 0.0269 -18.9998 -16.0001 8.0002 0.5145 0.3145 -0.8083
-13 2 31 0.0384 -13.0001 1.9998 31.0003 0.3284 -0.7063 -0.6258
21 2 9 0.0473 20.9998 2.0001 8.9999 0.2269 -0.4985 0.8283
3 3 32 0.0213 2.9998 2.9999 32.0002 0.4264 -0.9234 0.0234
4 -26 -2 0.0515 4.0001 -25.9999 -2.0001 0.8510 0.5275 0.1543
18 -17 -8 0.0535 18.0000 -16.9998 -8.0002 0.5618 0.3541 0.7486
-4 26 3 0.0466 -4.0001 25.9999 3.0000 -0.8353 -0.5535 -0.1574
16 19 -6 0.0267 15.9998 19.0001 -6.0001 -0.6031 -0.3941 0.6816
-3 -3 -32 0.0082 -2.9998 -2.9999 -32.0002 -0.4264 0.9234 -0.0234
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 Cl1 91.20(9) . .
O1 U1 O2 174.27(12) . .
O1 U1 O3 91.93(12) . .
O1 U1 O4 89.09(12) . .
O1 U1 N1 84.62(12) . .
O1 U1 N2 86.27(12) . .
O2 U1 Cl1 94.51(9) . .
O2 U1 O3 89.20(12) . .
O2 U1 O4 92.06(11) . .
O2 U1 N1 90.55(11) . .
O2 U1 N2 88.81(11) . .
O3 U1 Cl1 75.78(7) . .
O3 U1 O4 157.08(10) . .
O3 U1 N1 69.09(10) . .
O3 U1 N2 132.23(10) . .
O4 U1 Cl1 81.30(7) . .
O4 U1 N1 133.76(10) . .
O4 U1 N2 70.69(10) . .
N1 U1 Cl1 144.42(8) . .
N2 U1 Cl1 151.90(8) . .
N2 U1 N1 63.22(10) . .
U1 O2 Li1 172.3(2) . 7
C7 O3 U1 131.9(3) . .
C14 O4 U1 130.9(2) . .
C19 O5 C21 117.4(3) . .
C19 O5 Li1 111.7(3) . .
C21 O5 Li1 113.0(3) . .
C22 O6 Li1 111.7(3) . .
C23 O6 C22 112.2(3) . .
C23 O6 Li1 110.8(3) . .
C24 O7 Li1 112.8(3) . .
C25 O7 C24 116.4(4) . .
C25 O7 Li1 116.0(3) . .
C26 O8 Li1 106.0(3) . .
C27 O8 C26 113.9(3) . .
C27 O8 Li1 107.9(3) . .
C18 O9 C28 118.0(3) . .
C18 O9 Li1 111.2(3) . .
C28 O9 Li1 117.1(3) . .
C1 N1 U1 125.0(3) . .
C1 N1 C15 119.4(3) . .
C15 N1 U1 115.4(2) . .
C8 N2 U1 125.2(3) . .
C8 N2 C16 118.3(3) . .
C16 N2 U1 115.8(2) . .
N1 C1 C2 126.6(4) . .
C3 C2 C1 119.0(4) . .
C7 C2 C1 122.3(4) . .
C7 C2 C3 118.6(4) . .
C4 C3 C2 121.2(4) . .
C3 C4 C5 120.1(4) . .
C4 C5 C6 120.4(4) . .
C5 C6 C7 120.8(4) . .
O3 C7 C2 120.7(3) . .
O3 C7 C6 120.4(4) . .
C6 C7 C2 118.9(4) . .
N2 C8 C9 126.8(4) . .
C10 C9 C8 117.3(4) . .
C10 C9 C14 120.0(4) . .
C14 C9 C8 122.7(4) . .
C11 C10 C9 121.0(4) . .
C10 C11 C12 119.3(5) . .
C11 C12 C13 121.1(4) . .
C12 C13 C14 121.1(4) . .
O4 C14 C9 121.8(4) . .
O4 C14 C13 120.7(4) . .
C13 C14 C9 117.5(4) . .
C16 C15 N1 117.0(3) . .
C16 C15 C20 120.0(3) . .
C20 C15 N1 122.9(4) . .
C15 C16 N2 117.3(3) . .
C15 C16 C17 120.3(4) . .
C17 C16 N2 122.5(4) . .
C18 C17 C16 119.8(4) . .
O9 C18 C17 125.8(4) . .
O9 C18 C19 114.2(3) . .
C17 C18 C19 119.9(3) . .
O5 C19 C18 114.3(3) . .
O5 C19 C20 124.8(4) . .
C20 C19 C18 120.8(4) . .
C19 C20 C15 119.1(4) . .
O5 C21 C22 106.7(3) . .
O6 C22 C21 106.5(3) . .
O6 C23 C24 106.6(4) . .
O7 C24 C23 105.3(4) . .
O7 C25 C26 106.1(4) . .
O8 C26 C25 106.7(4) . .
O8 C27 C28 107.1(3) . .
O9 C28 C27 105.5(3) . .
O2 Li1 O5 85.6(3) 7 .
O2 Li1 O8 92.3(3) 7 .
O2 Li1 O9 88.8(3) 7 .
O5 Li1 O8 137.2(3) . .
O5 Li1 O9 66.9(2) . .
O6 Li1 O2 90.1(3) . 7
O6 Li1 O5 73.3(3) . .
O6 Li1 O8 149.5(4) . .
O6 Li1 O9 140.1(4) . .
O7 Li1 O2 82.1(3) . 7
O7 Li1 O5 147.1(4) . .
O7 Li1 O6 76.3(3) . .
O7 Li1 O8 73.9(3) . .
O7 Li1 O9 142.7(4) . .
O9 Li1 O8 70.3(2) . .
O10 Li1 O2 175.5(4) . 7
O10 Li1 O5 90.5(3) . .
O10 Li1 O6 91.0(3) . .
O10 Li1 O7 102.4(3) . .
O10 Li1 O8 88.9(3) . .
O10 Li1 O9 87.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 Cl1 2.8058(10) .
U1 O1 1.777(3) .
U1 O2 1.781(3) .
U1 O3 2.237(3) .
U1 O4 2.251(3) .
U1 N1 2.575(3) .
U1 N2 2.547(3) .
O2 Li1 2.186(8) 7
O3 C7 1.319(5) .
O4 C14 1.322(5) .
O5 C19 1.369(4) .
O5 C21 1.431(5) .
O5 Li1 2.284(8) .
O6 C22 1.429(5) .
O6 C23 1.425(5) .
O6 Li1 2.170(8) .
O7 C24 1.423(6) .
O7 C25 1.417(5) .
O7 Li1 2.106(8) .
O8 C26 1.441(5) .
O8 C27 1.419(5) .
O8 Li1 2.366(8) .
O9 C18 1.365(4) .
O9 C28 1.436(5) .
O9 Li1 2.301(8) .
O10 Li1 2.053(8) .
N1 C1 1.289(5) .
N1 C15 1.422(5) .
N2 C8 1.290(5) .
N2 C16 1.423(5) .
C1 C2 1.442(5) .
C2 C3 1.416(5) .
C2 C7 1.414(6) .
C3 C4 1.374(6) .
C4 C5 1.382(6) .
C5 C6 1.387(6) .
C6 C7 1.406(5) .
C8 C9 1.444(6) .
C9 C10 1.402(6) .
C9 C14 1.413(6) .
C10 C11 1.376(6) .
C11 C12 1.377(6) .
C12 C13 1.379(6) .
C13 C14 1.406(6) .
C15 C16 1.387(5) .
C15 C20 1.400(5) .
C16 C17 1.407(5) .
C17 C18 1.368(5) .
C18 C19 1.403(5) .
C19 C20 1.388(5) .
C21 C22 1.503(6) .
C23 C24 1.502(7) .
C25 C26 1.493(7) .
C27 C28 1.517(5) .
Li1 O2 2.186(8) 7
O11 O11 0.847(5) 2_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
U1 O3 C7 C2 50.5(5)
U1 O3 C7 C6 -133.1(3)
U1 O4 C14 C9 -47.6(5)
U1 O4 C14 C13 133.9(3)
U1 N1 C1 C2 -13.4(6)
U1 N1 C15 C16 -24.3(4)
U1 N1 C15 C20 154.3(3)
U1 N2 C8 C9 13.2(6)
U1 N2 C16 C15 27.5(4)
U1 N2 C16 C17 -151.9(3)
O5 C19 C20 C15 178.7(4)
O5 C21 C22 O6 -56.6(4)
O6 C23 C24 O7 57.7(5)
O7 C25 C26 O8 -61.9(5)
O8 C27 C28 O9 59.6(4)
O9 C18 C19 O5 -0.6(5)
O9 C18 C19 C20 179.0(3)
N1 C1 C2 C3 167.9(4)
N1 C1 C2 C7 -14.9(7)
N1 C15 C16 N2 -1.9(5)
N1 C15 C16 C17 177.6(4)
N1 C15 C20 C19 -177.7(4)
N2 C8 C9 C10 -169.4(4)
N2 C8 C9 C14 13.6(7)
N2 C16 C17 C18 -179.5(4)
C1 N1 C15 C16 150.9(4)
C1 N1 C15 C20 -30.5(6)
C1 C2 C3 C4 178.0(4)
C1 C2 C7 O3 1.4(6)
C1 C2 C7 C6 -175.0(4)
C2 C3 C4 C5 -2.3(7)
C3 C2 C7 O3 178.6(4)
C3 C2 C7 C6 2.2(6)
C3 C4 C5 C6 0.9(7)
C4 C5 C6 C7 2.1(7)
C5 C6 C7 O3 179.9(4)
C5 C6 C7 C2 -3.6(6)
C7 C2 C3 C4 0.7(6)
C8 N2 C16 C15 -144.0(4)
C8 N2 C16 C17 36.6(5)
C8 C9 C10 C11 -178.7(4)
C8 C9 C14 O4 -0.2(6)
C8 C9 C14 C13 178.4(4)
C9 C10 C11 C12 0.8(8)
C10 C9 C14 O4 -177.2(4)
C10 C9 C14 C13 1.4(6)
C10 C11 C12 C13 0.0(8)
C11 C12 C13 C14 -0.1(7)
C12 C13 C14 O4 178.0(4)
C12 C13 C14 C9 -0.6(6)
C14 C9 C10 C11 -1.6(7)
C15 N1 C1 C2 171.9(4)
C15 C16 C17 C18 1.1(6)
C16 N2 C8 C9 -176.2(4)
C16 C15 C20 C19 0.8(6)
C16 C17 C18 O9 -178.9(4)
C16 C17 C18 C19 -1.1(6)
C17 C18 C19 O5 -178.6(3)
C17 C18 C19 C20 1.0(6)
C18 O9 C28 C27 -170.2(3)
C18 C19 C20 C15 -0.8(6)
C19 O5 C21 C22 166.1(4)
C20 C15 C16 N2 179.6(3)
C20 C15 C16 C17 -1.0(6)
C21 O5 C19 C18 -166.8(3)
C21 O5 C19 C20 13.6(6)
C22 O6 C23 C24 -168.3(4)
C23 O6 C22 C21 179.3(3)
C24 O7 C25 C26 -176.4(4)
C25 O7 C24 C23 176.0(4)
C26 O8 C27 C28 -174.7(4)
C27 O8 C26 C25 164.6(4)
C28 O9 C18 C17 -8.3(6)
C28 O9 C18 C19 173.9(3)
Li1 O5 C19 C18 -33.9(4)
Li1 O5 C19 C20 146.5(4)
Li1 O5 C21 C22 33.8(5)
Li1 O6 C22 C21 54.2(4)
Li1 O6 C23 C24 -42.7(5)
Li1 O7 C24 C23 -46.3(5)
Li1 O7 C25 C26 47.3(5)
Li1 O8 C26 C25 46.1(5)
Li1 O8 C27 C28 -57.4(4)
Li1 O9 C18 C17 -147.7(4)
Li1 O9 C18 C19 34.4(4)
Li1 O9 C28 C27 -33.1(4)
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 -0.158 0.000 0.000 485.9 52.2
2 -0.145 0.500 0.500 485.9 52.2
