#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:05:44 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180168 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/64/7106458.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_7106458
loop_
_publ_author_name
'Chengbao Ni'
'David K. Shuh'
'Kenneth N. Raymond'
_publ_section_title
;
 Uranyl sequestration: synthesis and structural characterization of uranyl
 complexes with a tetradentate methylterephthalamide ligand
;
_journal_name_full               Chem.Commun.
_journal_page_first              6392
_journal_paper_doi               10.1039/c1cc11329a
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety
'C88 H88 N16 O44 U4, 8(C4 H12 N), 10.56(C H4 O), 2.4(H2O)'
_chemical_formula_sum            'C130.56 H231.04 N24 O56.86 U4'
_chemical_formula_weight         3993.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_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            8
_cell_length_a                   30.576(4)
_cell_length_b                   30.576(4)
_cell_length_c                   45.263(6)
_cell_measurement_reflns_used    9192
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.29
_cell_volume                     42316(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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  0.0605
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_number            179300
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    3.124
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/2 (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             16192
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         2.346
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.186
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         9701
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0502
_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)+(0.0853P)²+495.7256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1785
_reflns_number_gt                7219
_reflns_number_total             9701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11329a.txt
_cod_data_source_block           Tetramer
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        42316(8)
_cod_original_sg_symbol_H-M      'I 4(1)/acd'
_cod_database_code               7106458
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+1/4'
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 0.117675(9) 0.711456(10) 0.049130(6) 0.03413(13) Uani 1 1 d . . .
O1 O 0.16522(18) 0.6830(2) 0.06217(13) 0.0476(14) Uani 1 1 d . . .
O2 O 0.07046(17) 0.74005(18) 0.03627(12) 0.0393(12) Uani 1 1 d . . .
O3 O 0.11189(17) 0.74690(18) 0.09621(11) 0.0369(12) Uani 1 1 d . . .
O4 O 0.15097(18) 0.7811(2) 0.05087(11) 0.0427(14) Uani 1 1 d . . .
O5 O 0.09853(19) 0.6559(2) 0.01594(12) 0.0463(14) Uani 1 1 d . . .
O6 O 0.15202(18) 0.7182(2) 0.00298(12) 0.0492(15) Uani 1 1 d . . .
O7 O 0.1925(3) 0.7395(4) -0.08472(15) 0.097(3) Uani 1 1 d . . .
O8 O 0.0267(3) 0.5937(3) -0.05122(15) 0.072(2) Uani 1 1 d . . .
O9 O -0.0126(2) 0.6276(2) 0.04211(13) 0.0471(14) Uani 1 1 d . . .
O10 O 0.08490(18) 0.82310(17) 0.17185(11) 0.0388(12) Uani 1 1 d . . .
O11 O 0.1745(3) 0.9157(3) 0.04572(18) 0.083(2) Uani 1 1 d . . .
N1 N 0.2022(3) 0.7583(3) -0.03705(18) 0.069(3) Uani 1 1 d . . .
H1B H 0.1916 0.7568 -0.0190 0.083 Uiso 1 1 calc R . .
N2 N 0.0403(3) 0.5976(3) -0.00236(18) 0.057(2) Uani 1 1 d . . .
H2B H 0.0587 0.6064 0.0114 0.068 Uiso 1 1 calc R . .
N3 N 0.0807(2) 0.7566(2) 0.15057(14) 0.0367(15) Uani 1 1 d . . .
H3A H 0.0857 0.7412 0.1345 0.044 Uiso 1 1 calc R . .
N4 N 0.1696(3) 0.8531(3) 0.02099(18) 0.066(2) Uani 1 1 d . . .
H4A H 0.1652 0.8247 0.0214 0.079 Uiso 1 1 calc R . .
C1 C 0.2396(4) 0.7859(5) -0.0425(3) 0.096(5) Uani 1 1 d . . .
H1C H 0.2479 0.8009 -0.0242 0.144 Uiso 1 1 calc R . .
H1D H 0.2322 0.8076 -0.0577 0.144 Uiso 1 1 calc R . .
H1E H 0.2641 0.7679 -0.0494 0.144 Uiso 1 1 calc R . .
C2 C 0.1828(3) 0.7347(4) -0.0584(2) 0.067(3) Uani 1 1 d . . .
C3 C 0.1498(3) 0.7010(4) -0.0493(2) 0.060(3) Uani 1 1 d . . .
C4 C 0.1297(3) 0.6760(4) -0.0715(2) 0.060(3) Uani 1 1 d . . .
H4B H 0.1379 0.6806 -0.0915 0.071 Uiso 1 1 calc R . .
C5 C 0.0990(4) 0.6456(4) -0.0652(2) 0.060(3) Uani 1 1 d . . .
H5A H 0.0862 0.6291 -0.0808 0.072 Uiso 1 1 calc R . .
C6 C 0.0858(3) 0.6381(3) -0.03579(19) 0.048(2) Uani 1 1 d . . .
C7 C 0.1060(3) 0.6615(3) -0.01285(18) 0.044(2) Uani 1 1 d . . .
C8 C 0.1369(3) 0.6953(3) -0.02005(19) 0.047(2) Uani 1 1 d . . .
C9 C 0.0491(3) 0.6077(3) -0.0302(2) 0.054(2) Uani 1 1 d . . .
C10 C 0.0016(4) 0.5725(3) 0.0069(2) 0.065(3) Uani 1 1 d . . .
H10A H 0.0103 0.5509 0.0220 0.078 Uiso 1 1 calc R . .
H10B H -0.0102 0.5564 -0.0103 0.078 Uiso 1 1 calc R . .
C11 C -0.0337(3) 0.6024(3) 0.0194(2) 0.052(2) Uani 1 1 d . . .
H11A H -0.0455 0.6219 0.0039 0.063 Uiso 1 1 calc R . .
H11B H -0.0580 0.5850 0.0278 0.063 Uiso 1 1 calc R . .
C12 C -0.0415(3) 0.6570(3) 0.05610(19) 0.0427(19) Uani 1 1 d . . .
H12A H -0.0619 0.6406 0.0690 0.051 Uiso 1 1 calc R . .
H12B H -0.0590 0.6726 0.0410 0.051 Uiso 1 1 calc R . .
C13 C 0.0605(3) 0.7339(2) 0.17569(17) 0.0358(17) Uani 1 1 d . . .
H13A H 0.0379 0.7135 0.1682 0.043 Uiso 1 1 calc R . .
H13B H 0.0458 0.7556 0.1885 0.043 Uiso 1 1 calc R . .
C14 C 0.0919(3) 0.7986(3) 0.15009(17) 0.0358(17) Uani 1 1 d . . .
C15 C 0.1131(3) 0.8153(3) 0.12317(18) 0.0372(17) Uani 1 1 d . . .
C16 C 0.1250(3) 0.8601(3) 0.1230(2) 0.048(2) Uani 1 1 d . . .
H16A H 0.1199 0.8778 0.1399 0.057 Uiso 1 1 calc R . .
C17 C 0.1437(3) 0.8779(3) 0.0982(2) 0.049(2) Uani 1 1 d . . .
H17A H 0.1509 0.9081 0.0982 0.059 Uiso 1 1 calc R . .
C18 C 0.1529(3) 0.8525(3) 0.07249(19) 0.0438(19) Uani 1 1 d . . .
C19 C 0.1429(2) 0.8081(3) 0.07310(17) 0.0367(18) Uani 1 1 d . . .
C20 C 0.1219(2) 0.7891(3) 0.09855(18) 0.0355(17) Uani 1 1 d . . .
C21 C 0.1674(3) 0.8757(3) 0.0457(2) 0.057(2) Uani 1 1 d . . .
C22 C 0.1791(6) 0.8745(5) -0.0073(3) 0.113(6) Uani 1 1 d . . .
H22A H 0.1803 0.8525 -0.0230 0.170 Uiso 1 1 calc R . .
H22B H 0.2073 0.8896 -0.0060 0.170 Uiso 1 1 calc R . .
H22C H 0.1560 0.8958 -0.0117 0.170 Uiso 1 1 calc R . .
N5 N 1.0000 0.7500 0.9663(2) 0.044(2) Uani 1 2 d S . .
C23 C 0.9950(3) 0.7101(3) 0.9854(2) 0.051(2) Uani 1 1 d . . .
H23A H 1.0200 0.7079 0.9988 0.076 Uiso 1 1 calc R . .
H23B H 0.9936 0.6840 0.9729 0.076 Uiso 1 1 calc R . .
H23C H 0.9680 0.7125 0.9969 0.076 Uiso 1 1 calc R . .
C24 C 0.9601(4) 0.7549(4) 0.9470(2) 0.072(3) Uani 1 1 d . . .
H24A H 0.9615 0.7828 0.9364 0.108 Uiso 1 1 calc R . .
H24B H 0.9338 0.7542 0.9594 0.108 Uiso 1 1 calc R . .
H24C H 0.9590 0.7308 0.9328 0.108 Uiso 1 1 calc R . .
N6 N 0.7300(6) 0.7823(7) 0.8624(4) 0.076(8) Uani 0.56(2) 1 d PD A 1
C25 C 0.7690(8) 0.7755(8) 0.8424(6) 0.080(10) Uani 0.56(2) 1 d PD A 1
H25A H 0.7687 0.7976 0.8267 0.121 Uiso 0.56(2) 1 calc PR A 1
H25B H 0.7675 0.7463 0.8336 0.121 Uiso 0.56(2) 1 calc PR A 1
H25C H 0.7960 0.7783 0.8539 0.121 Uiso 0.56(2) 1 calc PR A 1
C26 C 0.6892(7) 0.7900(10) 0.8444(6) 0.125(14) Uani 0.56(2) 1 d PD A 1
H26A H 0.6931 0.8160 0.8320 0.187 Uiso 0.56(2) 1 calc PR A 1
H26B H 0.6643 0.7945 0.8577 0.187 Uiso 0.56(2) 1 calc PR A 1
H26C H 0.6837 0.7645 0.8318 0.187 Uiso 0.56(2) 1 calc PR A 1
C27 C 0.7241(7) 0.7410(8) 0.8810(5) 0.100(12) Uani 0.56(2) 1 d PD A 1
H27A H 0.7457 0.7408 0.8970 0.149 Uiso 0.56(2) 1 calc PR A 1
H27B H 0.7284 0.7152 0.8685 0.149 Uiso 0.56(2) 1 calc PR A 1
H27C H 0.6946 0.7405 0.8893 0.149 Uiso 0.56(2) 1 calc PR A 1
C28 C 0.7378(8) 0.8208(7) 0.8822(5) 0.092(8) Uani 0.56(2) 1 d PD A 1
H28A H 0.7389 0.8476 0.8702 0.138 Uiso 0.56(2) 1 calc PR A 1
H28B H 0.7657 0.8171 0.8926 0.138 Uiso 0.56(2) 1 calc PR A 1
H28C H 0.7140 0.8231 0.8966 0.138 Uiso 0.56(2) 1 calc PR A 1
N6A N 0.7319(6) 0.7594(7) 0.8589(4) 0.061(9) Uani 0.44(2) 1 d PD A 2
C25A C 0.7757(8) 0.7767(11) 0.8486(8) 0.13(3) Uani 0.44(2) 1 d PD A 2
H25D H 0.7974 0.7729 0.8643 0.200 Uiso 0.44(2) 1 calc PR A 2
H25E H 0.7730 0.8079 0.8439 0.200 Uiso 0.44(2) 1 calc PR A 2
H25F H 0.7851 0.7607 0.8310 0.200 Uiso 0.44(2) 1 calc PR A 2
C26A C 0.7002(9) 0.7570(11) 0.8333(5) 0.110(17) Uani 0.44(2) 1 d PD A 2
H26D H 0.7085 0.7785 0.8182 0.166 Uiso 0.44(2) 1 calc PR A 2
H26E H 0.6705 0.7633 0.8403 0.166 Uiso 0.44(2) 1 calc PR A 2
H26F H 0.7009 0.7276 0.8247 0.166 Uiso 0.44(2) 1 calc PR A 2
C27A C 0.7377(9) 0.7139(6) 0.8717(5) 0.069(8) Uani 0.44(2) 1 d PD A 2
H27D H 0.7556 0.7157 0.8896 0.103 Uiso 0.44(2) 1 calc PR A 2
H27E H 0.7523 0.6952 0.8572 0.103 Uiso 0.44(2) 1 calc PR A 2
H27F H 0.7091 0.7016 0.8766 0.103 Uiso 0.44(2) 1 calc PR A 2
C28A C 0.7137(5) 0.7908(4) 0.8816(4) 0.076(10) Uani 0.44(2) 1 d PD A 2
H28D H 0.7334 0.7918 0.8987 0.115 Uiso 0.44(2) 1 calc PR A 2
H28E H 0.6847 0.7809 0.8879 0.115 Uiso 0.44(2) 1 calc PR A 2
H28F H 0.7114 0.8201 0.8729 0.115 Uiso 0.44(2) 1 calc PR A 2
N7 N 0.7481(5) 0.8773(4) 0.0051(4) 0.121(7) Uani 0.50 1 d PRDU A -1
C29 C 0.7866(5) 0.9055(4) -0.0034(4) 0.129(9) Uani 0.50 1 d PRDU A -1
H29A H 0.8136 0.8924 0.0043 0.193 Uiso 0.50 1 calc PR A -1
H29B H 0.7829 0.9348 0.0050 0.193 Uiso 0.50 1 calc PR A -1
H29C H 0.7883 0.9076 -0.0250 0.193 Uiso 0.50 1 calc PR A -1
C30 C 0.7462(8) 0.8722(9) 0.0383(4) 0.137(10) Uani 0.50 1 d PDU A -1
H30A H 0.7532 0.9002 0.0477 0.206 Uiso 0.50 1 calc PR A -1
H30B H 0.7674 0.8500 0.0445 0.206 Uiso 0.50 1 calc PR A -1
H30C H 0.7167 0.8630 0.0441 0.206 Uiso 0.50 1 calc PR A -1
C31 C 0.7515(9) 0.8331(5) -0.0095(6) 0.125(10) Uani 0.50 1 d PDU A -1
H31A H 0.7563 0.8370 -0.0308 0.188 Uiso 0.50 1 calc PR A -1
H31B H 0.7244 0.8167 -0.0063 0.188 Uiso 0.50 1 calc PR A -1
H31C H 0.7761 0.8169 -0.0010 0.188 Uiso 0.50 1 calc PR A -1
C32 C 0.7069(4) 0.8992(3) -0.0058(3) 0.123(9) Uani 0.50 1 d PDU A -1
H32A H 0.6821 0.8898 0.0064 0.185 Uiso 0.50 1 calc PR A -1
H32B H 0.7016 0.8911 -0.0264 0.185 Uiso 0.50 1 calc PR A -1
H32C H 0.7102 0.9310 -0.0043 0.185 Uiso 0.50 1 calc PR A -1
O40 O 0.8830(4) 0.5187(3) 0.0602(3) 0.157(6) Uani 1 1 d RD . .
C40 C 0.8801(4) 0.4890(3) 0.0371(3) 0.26(2) Uani 1 1 d RD . .
H40A H 0.8819 0.5046 0.0183 0.393 Uiso 1 1 calc R . .
H40B H 0.8522 0.4734 0.0383 0.393 Uiso 1 1 calc R . .
H40C H 0.9043 0.4680 0.0385 0.393 Uiso 1 1 calc R . .
O41 O 0.0162(4) 0.8462(4) 0.9148(2) 0.113(4) Uani 1 1 d D . .
C41 C 0.0040(7) 0.8455(6) 0.8851(3) 0.139(7) Uani 1 1 d D . .
H41A H -0.0223 0.8633 0.8823 0.208 Uiso 1 1 calc R . .
H41B H -0.0022 0.8153 0.8791 0.208 Uiso 1 1 calc R . .
H41C H 0.0278 0.8572 0.8730 0.208 Uiso 1 1 calc R . .
O42 O 0.7356(7) 0.6782(7) 0.8077(6) 0.150(10) Uani 0.63(2) 1 d PD B 1
C42 C 0.7748(13) 0.6592(13) 0.7996(10) 0.21(2) Uani 0.63(2) 1 d PD B 1
H42A H 0.7990 0.6750 0.8090 0.320 Uiso 0.63(2) 1 calc PR B 1
H42B H 0.7780 0.6606 0.7781 0.320 Uiso 0.63(2) 1 calc PR B 1
H42C H 0.7751 0.6286 0.8060 0.320 Uiso 0.63(2) 1 calc PR B 1
O42A O 0.6980(8) 0.6434(14) 0.8069(8) 0.154(19) Uani 0.37(2) 1 d P B 2
O44 O 0.2403(14) 0.9795(12) 0.0267(13) 0.15(2) Uani 0.25 1 d P C -1
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
O2 U1 O1 179.7(3) . . ?
O2 U1 O5 86.8(2) . . ?
O1 U1 O5 93.5(2) . . ?
O2 U1 O6 91.6(2) . . ?
O1 U1 O6 88.4(2) . . ?
O5 U1 O6 66.7(2) . . ?
O2 U1 O4 85.3(2) . . ?
O1 U1 O4 94.4(2) . . ?
O5 U1 O4 141.56(19) . . ?
O6 U1 O4 76.0(2) . . ?
O2 U1 O10 90.5(2) . 27_465 ?
O1 U1 O10 89.6(2) . 27_465 ?
O5 U1 O10 77.1(2) . 27_465 ?
O6 U1 O10 143.6(2) . 27_465 ?
O4 U1 O10 140.39(18) . 27_465 ?
O2 U1 O3 90.5(2) . . ?
O1 U1 O3 89.2(2) . . ?
O5 U1 O3 151.59(19) . . ?
O6 U1 O3 141.7(2) . . ?
O4 U1 O3 66.08(18) . . ?
O10 U1 O3 74.62(18) 27_465 . ?
C20 O3 U1 119.5(5) . . ?
C19 O4 U1 120.5(5) . . ?
C7 O5 U1 119.3(6) . . ?
C8 O6 U1 119.6(5) . . ?
C12 O9 C11 112.4(7) . . ?
C14 O10 U1 151.8(5) . 20_666 ?
C2 N1 C1 122.7(9) . . ?
C2 N1 H1B 118.7 . . ?
C1 N1 H1B 118.7 . . ?
C9 N2 C10 123.7(9) . . ?
C9 N2 H2B 118.2 . . ?
C10 N2 H2B 118.2 . . ?
C14 N3 C13 125.4(6) . . ?
C14 N3 H3A 117.3 . . ?
C13 N3 H3A 117.3 . . ?
C21 N4 C22 121.1(10) . . ?
C21 N4 H4A 119.5 . . ?
C22 N4 H4A 119.5 . . ?
N1 C1 H1C 109.5 . . ?
N1 C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
N1 C1 H1E 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
O7 C2 N1 121.5(11) . . ?
O7 C2 C3 120.6(10) . . ?
N1 C2 C3 117.9(9) . . ?
C8 C3 C4 119.1(10) . . ?
C8 C3 C2 122.5(9) . . ?
C4 C3 C2 118.3(9) . . ?
C5 C4 C3 122.1(9) . . ?
C5 C4 H4B 118.9 . . ?
C3 C4 H4B 118.9 . . ?
C4 C5 C6 120.4(9) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C7 C6 C5 119.4(9) . . ?
C7 C6 C9 121.9(8) . . ?
C5 C6 C9 118.6(8) . . ?
O5 C7 C6 125.5(9) . . ?
O5 C7 C8 115.3(7) . . ?
C6 C7 C8 119.2(8) . . ?
O6 C8 C3 125.3(9) . . ?
O6 C8 C7 115.2(7) . . ?
C3 C8 C7 119.5(9) . . ?
O8 C9 N2 122.2(10) . . ?
O8 C9 C6 120.2(9) . . ?
N2 C9 C6 117.5(8) . . ?
N2 C10 C11 111.3(8) . . ?
N2 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
N2 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
O9 C11 C10 105.6(7) . . ?
O9 C11 H11A 110.6 . . ?
C10 C11 H11A 110.6 . . ?
O9 C11 H11B 110.6 . . ?
C10 C11 H11B 110.6 . . ?
H11A C11 H11B 108.8 . . ?
O9 C12 C13 110.1(6) . 27_465 ?
O9 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 27_465 . ?
O9 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 27_465 . ?
H12A C12 H12B 108.1 . . ?
N3 C13 C12 113.0(7) . 20_666 ?
N3 C13 H13A 109.0 . . ?
C12 C13 H13A 109.0 20_666 . ?
N3 C13 H13B 109.0 . . ?
C12 C13 H13B 109.0 20_666 . ?
H13A C13 H13B 107.8 . . ?
O10 C14 N3 121.2(7) . . ?
O10 C14 C15 121.2(7) . . ?
N3 C14 C15 117.5(7) . . ?
C20 C15 C16 120.0(8) . . ?
C20 C15 C14 123.1(7) . . ?
C16 C15 C14 116.9(7) . . ?
C17 C16 C15 119.7(8) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C16 C17 C18 122.3(8) . . ?
C16 C17 H17A 118.9 . . ?
C18 C17 H17A 118.9 . . ?
C19 C18 C17 118.1(8) . . ?
C19 C18 C21 123.4(8) . . ?
C17 C18 C21 118.2(8) . . ?
O4 C19 C18 123.5(7) . . ?
O4 C19 C20 116.0(7) . . ?
C18 C19 C20 120.5(8) . . ?
O3 C20 C15 125.1(7) . . ?
O3 C20 C19 115.5(7) . . ?
C15 C20 C19 119.3(7) . . ?
O11 C21 N4 120.7(9) . . ?
O11 C21 C18 121.5(10) . . ?
N4 C21 C18 117.6(9) . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 N5 C23 109.8(9) 10_664 . ?
C23 N5 C24 109.3(7) 10_664 10_664 ?
C23 N5 C24 109.6(6) . 10_664 ?
C23 N5 C24 109.6(6) 10_664 . ?
C23 N5 C24 109.3(7) . . ?
C24 N5 C24 109.3(11) 10_664 . ?
N5 C23 H23A 109.5 . . ?
N5 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N5 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 H24A 109.5 . . ?
N5 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N5 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 N6 C26 109.4(14) . . ?
C28 N6 C25 109.9(13) . . ?
C26 N6 C25 110.4(14) . . ?
C28 N6 C27 110.0(14) . . ?
C26 N6 C27 109.2(13) . . ?
C25 N6 C27 108.0(13) . . ?
N6 C25 H25A 109.5 . . ?
N6 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N6 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N6 C26 H26A 109.5 . . ?
N6 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N6 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N6 C27 H27A 109.5 . . ?
N6 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N6 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C28 H28A 109.5 . . ?
N6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C28A N6A C26A 108.6(14) . . ?
C28A N6A C25A 108.1(15) . . ?
C26A N6A C25A 110.4(14) . . ?
C28A N6A C27A 111.4(12) . . ?
C26A N6A C27A 108.9(14) . . ?
C25A N6A C27A 109.5(14) . . ?
N6A C25A H25D 109.5 . . ?
N6A C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
N6A C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
N6A C26A H26D 109.5 . . ?
N6A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
N6A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
N6A C27A H27D 109.5 . . ?
N6A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
N6A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
N6A C28A H28D 109.5 . . ?
N6A C28A H28E 109.5 . . ?
H28D C28A H28E 109.5 . . ?
N6A C28A H28F 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C31 N7 C29 110.3(10) . . ?
C31 N7 C32 108.3(12) . . ?
C29 N7 C32 108.4(7) . . ?
C31 N7 C30 110.3(12) . . ?
C29 N7 C30 110.0(10) . . ?
C32 N7 C30 109.6(11) . . ?
N7 C29 H29A 109.5 . . ?
N7 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N7 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N7 C30 H30A 109.5 . . ?
N7 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N7 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C31 H31A 109.5 . . ?
N7 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N7 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N7 C32 H32A 109.5 . . ?
N7 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N7 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O40 C40 H40A 109.5 . . ?
O40 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O40 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O41 C41 H41A 109.5 . . ?
O41 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O41 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
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 O2 1.785(5) . ?
U1 O1 1.794(6) . ?
U1 O5 2.342(6) . ?
U1 O6 2.347(5) . ?
U1 O4 2.362(6) . ?
U1 O10 2.365(5) 27_465 ?
U1 O3 2.397(5) . ?
O3 C20 1.329(10) . ?
O4 C19 1.324(10) . ?
O5 C7 1.334(10) . ?
O6 C8 1.337(10) . ?
O7 C2 1.237(12) . ?
O8 C9 1.246(11) . ?
O9 C12 1.411(10) . ?
O9 C11 1.435(10) . ?
O10 C14 1.255(9) . ?
O10 U1 2.365(5) 20_666 ?
O11 C21 1.243(12) . ?
N1 C2 1.343(14) . ?
N1 C1 1.443(14) . ?
N1 H1B 0.8800 . ?
N2 C9 1.327(13) . ?
N2 C10 1.471(13) . ?
N2 H2B 0.8800 . ?
N3 C14 1.330(10) . ?
N3 C13 1.469(9) . ?
N3 H3A 0.8800 . ?
N4 C21 1.314(13) . ?
N4 C22 1.466(13) . ?
N4 H4A 0.8800 . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C2 C3 1.497(16) . ?
C3 C8 1.393(12) . ?
C3 C4 1.403(14) . ?
C4 C5 1.351(15) . ?
C4 H4B 0.9500 . ?
C5 C6 1.412(13) . ?
C5 H5A 0.9500 . ?
C6 C7 1.404(12) . ?
C6 C9 1.478(14) . ?
C7 C8 1.438(13) . ?
C10 C11 1.526(15) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.507(12) 27_465 ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C12 1.507(12) 20_666 ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.471(11) . ?
C15 C20 1.399(11) . ?
C15 C16 1.417(11) . ?
C16 C17 1.370(12) . ?
C16 H16A 0.9500 . ?
C17 C18 1.427(12) . ?
C17 H17A 0.9500 . ?
C18 C19 1.392(12) . ?
C18 C21 1.474(12) . ?
C19 C20 1.442(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
N5 C23 1.502(10) 10_664 ?
N5 C23 1.502(10) . ?
N5 C24 1.507(11) 10_664 ?
N5 C24 1.507(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N6 C28 1.497(16) . ?
N6 C26 1.510(16) . ?
N6 C25 1.512(16) . ?
N6 C27 1.527(16) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N6A C28A 1.513(16) . ?
N6A C26A 1.514(16) . ?
N6A C25A 1.514(16) . ?
N6A C27A 1.518(17) . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
N7 C31 1.508(14) . ?
N7 C29 1.5080 . ?
N7 C32 1.511(12) . ?
N7 C30 1.512(14) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
O40 C40 1.3845 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
O41 C41 1.398(11) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O42 C42 1.380(13) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.294 -0.044 0.125 541 115 ' '
2 0.794 0.044 0.125 541 115 ' '
3 0.294 0.044 0.375 541 115 ' '
4 0.794 -0.044 0.375 541 115 ' '
5 0.206 0.044 0.625 541 115 ' '
6 0.706 -0.044 0.625 541 115 ' '
7 0.206 -0.044 0.875 541 115 ' '
8 0.706 0.044 0.875 541 115 ' '
9 0.206 0.456 0.125 541 115 ' '
10 0.706 0.456 0.375 541 115 ' '
11 0.794 0.456 0.625 541 115 ' '
12 0.294 0.456 0.875 541 115 ' '
13 0.706 0.544 0.125 541 115 ' '
14 0.206 0.544 0.375 541 115 ' '
15 0.294 0.544 0.625 541 115 ' '
16 0.794 0.544 0.875 541 115 ' '
