#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:49:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180156 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/52/7105291.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_7105291
loop_
_publ_author_name
'Arnold, Polly L'
'Potter, Natalie A'
'Carmichael, Christopher D'
'Slawin, Alexandra M Z'
'Roussel, Paul'
'Love, Jason B'
_publ_section_title
;
 Constructing cerium supramolecular wheels and encapsulating uranium
 with a Schiff-base calixpyrrole ligand.
;
_journal_issue                   11
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1833
_journal_page_last               1835
_journal_paper_doi               10.1039/b921132b
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C46 H48 N8 U'
_chemical_formula_sum            'C46 H48 N8 U'
_chemical_formula_weight         950.95
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.747(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1086(15)
_cell_length_b                   33.751(4)
_cell_length_c                   8.3453(8)
_cell_measurement_reflns_used    9395
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      26.96
_cell_measurement_theta_min      1.25
_cell_volume                     4180.8(7)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_publication_material  'enCIFer (Allen, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Giacovazzo, 1994)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_device_type  'AFC8/Saturn 70'
_diffrn_measurement_method       omega-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  0.0997
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            20447
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.21
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.924
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.7354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;Shape and scale corrections using equivalent reflections.
Shape function based on spherical harmonics.
Highest even and odd order for spherical harmonics: 4 and 1
Laue group: 2/m (b)
Friedel opposites are equivalent.
;
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         2.778
_refine_diff_density_min         -2.970
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       0.00046(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4285
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0828
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0413P)²+111.4366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.1788
_reflns_number_gt                3510
_reflns_number_total             4285
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b921132b.txt
_cod_data_source_block           UL
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7105291
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 1.0000 0.16792(2) 0.2500 0.0493(3) Uani 1 2 d S . .
N1 N 1.0683(5) 0.1926(3) 0.0135(9) 0.043(2) Uani 1 1 d . . .
N2 N 1.1054(8) 0.1225(4) 0.1475(13) 0.072(3) Uani 1 1 d . . .
N3 N 1.1428(6) 0.1560(3) 0.4398(11) 0.055(3) Uani 1 1 d . B .
N4 N 0.9350(5) 0.2279(3) 0.0901(8) 0.040(2) Uani 1 1 d . . .
C1 C 1.1003(7) 0.1666(4) -0.0764(13) 0.059(3) Uani 1 1 d . . .
H1 H 1.1104 0.1730 -0.1823 0.071 Uiso 1 1 calc R . .
C2 C 1.1191(9) 0.1288(5) -0.0103(16) 0.067(4) Uani 1 1 d . . .
C3 C 1.1784(10) 0.1011(5) -0.051(2) 0.084(5) Uani 1 1 d . . .
H3 H 1.1967 0.0980 -0.1528 0.101 Uiso 1 1 calc R . .
C4 C 1.2053(11) 0.0792(5) 0.087(2) 0.089(5) Uani 1 1 d . . .
H4 H 1.2475 0.0580 0.0973 0.107 Uiso 1 1 calc R . .
C5 C 1.1605(11) 0.0928(4) 0.213(2) 0.080(4) Uani 1 1 d . . .
C6 C 1.1780(13) 0.0854(5) 0.394(2) 0.089(5) Uani 1 1 d . B .
C7 C 1.2554(16) 0.0545(5) 0.441(2) 0.129(7) Uani 1 1 d DU . .
H7A H 1.2693 0.0511 0.5607 0.155 Uiso 1 1 calc R A 1
H7B H 1.3104 0.0639 0.4044 0.155 Uiso 1 1 calc R A 1
C8A C 1.225(3) 0.0134(7) 0.357(4) 0.129(10) Uani 0.53(2) 1 d PDU B 1
H8A1 H 1.2771 -0.0040 0.3631 0.193 Uiso 0.53(2) 1 calc PR B 1
H8A2 H 1.1976 0.0179 0.2418 0.193 Uiso 0.53(2) 1 calc PR B 1
H8A3 H 1.1803 0.0010 0.4125 0.193 Uiso 0.53(2) 1 calc PR B 1
C8 C 1.293(3) 0.0450(11) 0.629(3) 0.134(11) Uani 0.47(2) 1 d PDU B 2
H8A H 1.3406 0.0252 0.6380 0.201 Uiso 0.47(2) 1 calc PR B 2
H8B H 1.2435 0.0348 0.6789 0.201 Uiso 0.47(2) 1 calc PR B 2
H8C H 1.3165 0.0694 0.6849 0.201 Uiso 0.47(2) 1 calc PR B 2
C10 C 1.081(3) 0.0279(9) 0.412(4) 0.112(9) Uani 0.54(2) 1 d PU B 3
H10A H 1.0718 0.0149 0.5125 0.168 Uiso 0.54(2) 1 calc PR B 3
H10B H 1.1358 0.0171 0.3801 0.168 Uiso 0.54(2) 1 calc PR B 3
H10C H 1.0294 0.0230 0.3249 0.168 Uiso 0.54(2) 1 calc PR B 3
C10A C 1.073(3) 0.0613(10) 0.589(4) 0.099(9) Uani 0.46(2) 1 d PU B 4
H10D H 1.0097 0.0544 0.5793 0.149 Uiso 0.46(2) 1 calc PR B 4
H10E H 1.0868 0.0851 0.6561 0.149 Uiso 0.46(2) 1 calc PR B 4
H10F H 1.1108 0.0393 0.6394 0.149 Uiso 0.46(2) 1 calc PR B 4
C9 C 1.0916(16) 0.0683(5) 0.438(3) 0.115(5) Uani 1 1 d U . .
H9A H 1.0917 0.0739 0.5548 0.138 Uiso 1 1 calc R B 3
H9B H 1.0391 0.0821 0.3733 0.138 Uiso 1 1 calc R B 3
C11 C 1.1993(10) 0.1240(4) 0.4750(16) 0.066(4) Uani 1 1 d . . .
C12 C 1.2781(9) 0.1358(4) 0.5809(14) 0.067(4) Uani 1 1 d . B .
H12 H 1.3284 0.1194 0.6218 0.081 Uiso 1 1 calc R . .
C13 C 1.2695(8) 0.1755(4) 0.6150(12) 0.058(3) Uani 1 1 d . . .
H13 H 1.3118 0.1913 0.6862 0.070 Uiso 1 1 calc R B .
C14 C 1.1867(7) 0.1881(4) 0.5251(12) 0.050(3) Uani 1 1 d . . .
C15 C 0.8594(6) 0.2237(3) -0.0108(10) 0.040(2) Uani 1 1 d . . .
H15 H 0.8351 0.2456 -0.0763 0.048 Uiso 1 1 calc R . .
C16 C 0.9988(6) 0.2542(4) 0.0410(9) 0.041(3) Uani 1 1 d . . .
C17 C 0.9964(6) 0.2947(4) 0.0358(10) 0.043(3) Uani 1 1 d . . .
H17 H 0.9510 0.3083 0.0790 0.052 Uiso 1 1 calc R . .
C18 C 1.0601(6) 0.3171(4) -0.0324(11) 0.045(3) Uani 1 1 d . . .
C19 C 1.0578(7) 0.3610(4) -0.0323(13) 0.055(3) Uani 1 1 d . . .
H19A H 1.1076 0.3711 0.0500 0.083 Uiso 1 1 calc R . .
H19B H 1.0004 0.3701 -0.0068 0.083 Uiso 1 1 calc R . .
H19C H 1.0640 0.3709 -0.1401 0.083 Uiso 1 1 calc R . .
C20 C 1.1269(6) 0.2956(4) -0.0950(10) 0.046(3) Uani 1 1 d . . .
C21 C 1.1945(7) 0.3174(4) -0.1745(12) 0.059(3) Uani 1 1 d . . .
H21A H 1.2217 0.3389 -0.1027 0.088 Uiso 1 1 calc R . .
H21B H 1.1640 0.3286 -0.2787 0.088 Uiso 1 1 calc R . .
H21C H 1.2416 0.2990 -0.1937 0.088 Uiso 1 1 calc R . .
C22 C 1.1299(6) 0.2555(4) -0.0825(9) 0.048(3) Uani 1 1 d . . .
H22 H 1.1766 0.2417 -0.1213 0.058 Uiso 1 1 calc R . .
C23 C 1.0673(6) 0.2333(3) -0.0148(9) 0.039(2) 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'
N N 0.0061 0.0033 '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
N3 U1 N3 161.2(5) . 2_755 ?
N3 U1 N2 102.7(4) . 2_755 ?
N3 U1 N2 65.0(4) 2_755 2_755 ?
N3 U1 N2 65.0(4) . . ?
N3 U1 N2 102.7(4) 2_755 . ?
N2 U1 N2 103.5(6) 2_755 . ?
N3 U1 N4 65.3(3) . 2_755 ?
N3 U1 N4 132.9(3) 2_755 2_755 ?
N2 U1 N4 121.7(3) 2_755 2_755 ?
N2 U1 N4 117.9(3) . 2_755 ?
N3 U1 N4 132.9(3) . . ?
N3 U1 N4 65.3(3) 2_755 . ?
N2 U1 N4 117.9(3) 2_755 . ?
N2 U1 N4 121.7(3) . . ?
N4 U1 N4 73.2(3) 2_755 . ?
N3 U1 N1 96.9(3) . . ?
N3 U1 N1 89.3(3) 2_755 . ?
N2 U1 N1 148.8(3) 2_755 . ?
N2 U1 N1 63.4(3) . . ?
N4 U1 N1 88.5(2) 2_755 . ?
N4 U1 N1 59.9(3) . . ?
N3 U1 N1 89.3(3) . 2_755 ?
N3 U1 N1 96.9(3) 2_755 2_755 ?
N2 U1 N1 63.4(3) 2_755 2_755 ?
N2 U1 N1 148.8(3) . 2_755 ?
N4 U1 N1 59.9(3) 2_755 2_755 ?
N4 U1 N1 88.5(2) . 2_755 ?
N1 U1 N1 141.6(4) . 2_755 ?
C1 N1 C23 124.0(9) . . ?
C1 N1 U1 118.3(8) . . ?
C23 N1 U1 117.6(5) . . ?
C5 N2 C2 107.8(11) . . ?
C5 N2 U1 135.1(9) . . ?
C2 N2 U1 117.0(9) . . ?
C11 N3 C14 106.5(11) . . ?
C11 N3 U1 134.6(10) . . ?
C14 N3 U1 118.5(7) . . ?
C15 N4 C16 116.3(8) . . ?
C15 N4 U1 117.8(7) . . ?
C16 N4 U1 115.8(6) . . ?
N1 C1 C2 117.2(10) . . ?
N1 C1 H1 121.4 . . ?
C2 C1 H1 121.4 . . ?
C3 C2 N2 110.3(15) . . ?
C3 C2 C1 128.0(13) . . ?
N2 C2 C1 117.2(11) . . ?
C4 C3 C2 105.6(13) . . ?
C4 C3 H3 127.2 . . ?
C2 C3 H3 127.2 . . ?
C3 C4 C5 109.7(14) . . ?
C3 C4 H4 125.2 . . ?
C5 C4 H4 125.2 . . ?
N2 C5 C4 106.5(14) . . ?
N2 C5 C6 120.4(12) . . ?
C4 C5 C6 131.8(16) . . ?
C11 C6 C5 107.4(12) . . ?
C11 C6 C9 109.9(13) . . ?
C5 C6 C9 107.9(16) . . ?
C11 C6 C7 112.6(16) . . ?
C5 C6 C7 110.3(13) . . ?
C9 C6 C7 108.6(15) . . ?
C6 C7 C8A 109.2(19) . . ?
C6 C7 C8 119.4(18) . . ?
C8A C7 C8 106(2) . . ?
C6 C7 H7A 109.8 . . ?
C8A C7 H7A 109.8 . . ?
C8 C7 H7A 9.8 . . ?
C6 C7 H7B 109.8 . . ?
C8A C7 H7B 109.8 . . ?
C8 C7 H7B 101.7 . . ?
H7A C7 H7B 108.3 . . ?
C7 C8A H8A1 109.5 . . ?
C7 C8A H8A2 109.5 . . ?
C7 C8A H8A3 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
C9 C10A H10D 109.5 . . ?
C9 C10A H10E 109.5 . . ?
C9 C10A H10F 109.5 . . ?
C10A C9 C10 86(2) . . ?
C10A C9 C6 128(3) . . ?
C10 C9 C6 114(2) . . ?
C10A C9 H9A 24.1 . . ?
C10 C9 H9A 108.8 . . ?
C6 C9 H9A 108.8 . . ?
C10A C9 H9B 108.1 . . ?
C10 C9 H9B 108.8 . . ?
C6 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
N3 C11 C12 109.4(13) . . ?
N3 C11 C6 121.4(14) . . ?
C12 C11 C6 128.8(13) . . ?
C13 C12 C11 107.7(11) . . ?
C13 C12 H12 126.2 . . ?
C11 C12 H12 126.2 . . ?
C12 C13 C14 107.1(12) . . ?
C12 C13 H13 126.4 . . ?
C14 C13 H13 126.4 . . ?
C15 C14 N3 116.5(9) 2_755 . ?
C15 C14 C13 134.1(13) 2_755 . ?
N3 C14 C13 109.2(11) . . ?
N4 C15 C14 121.4(10) . 2_755 ?
N4 C15 H15 119.3 . . ?
C14 C15 H15 119.3 2_755 . ?
C17 C16 C23 120.6(9) . . ?
C17 C16 N4 128.1(9) . . ?
C23 C16 N4 111.2(10) . . ?
C16 C17 C18 121.9(10) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C20 C18 C17 117.0(11) . . ?
C20 C18 C19 122.0(9) . . ?
C17 C18 C19 120.9(10) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C18 119.9(9) . . ?
C22 C20 C21 120.4(10) . . ?
C18 C20 C21 119.7(11) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 C23 123.1(10) . . ?
C20 C22 H22 118.4 . . ?
C23 C22 H22 118.4 . . ?
N1 C23 C16 115.1(8) . . ?
N1 C23 C22 127.3(9) . . ?
C16 C23 C22 117.4(11) . . ?
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 N3 2.459(10) . ?
U1 N3 2.459(10) 2_755 ?
U1 N2 2.474(10) 2_755 ?
U1 N2 2.474(10) . ?
U1 N4 2.520(9) 2_755 ?
U1 N4 2.520(9) . ?
U1 N1 2.533(8) . ?
U1 N1 2.533(8) 2_755 ?
N1 C1 1.306(13) . ?
N1 C23 1.394(14) . ?
N2 C5 1.353(18) . ?
N2 C2 1.387(16) . ?
N3 C11 1.374(15) . ?
N3 C14 1.396(16) . ?
N4 C15 1.294(12) . ?
N4 C16 1.426(12) . ?
C1 C2 1.398(19) . ?
C1 H1 0.9500 . ?
C2 C3 1.379(18) . ?
C3 C4 1.36(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.43(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.50(2) . ?
C6 C11 1.48(2) . ?
C6 C9 1.53(3) . ?
C6 C7 1.56(2) . ?
C7 C8A 1.583(18) . ?
C7 C8 1.597(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8A H8A1 0.9800 . ?
C8A H8A2 0.9800 . ?
C8A H8A3 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 C9 1.39(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10A C9 1.35(4) . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 C12 1.40(2) . ?
C12 C13 1.382(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(15) 2_755 ?
C15 C14 1.382(15) 2_755 ?
C15 H15 0.9500 . ?
C16 C17 1.367(16) . ?
C16 C23 1.402(14) . ?
C17 C18 1.423(13) . ?
C17 H17 0.9500 . ?
C18 C20 1.421(15) . ?
C18 C19 1.482(17) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.357(16) . ?
C20 C21 1.510(13) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.404(13) . ?
C22 H22 0.9500 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 U1 N1 C1 78.7(8) . . . . ?
N3 U1 N1 C1 -83.4(8) 2_755 . . . ?
N2 U1 N1 C1 -50.0(11) 2_755 . . . ?
N2 U1 N1 C1 21.2(8) . . . . ?
N4 U1 N1 C1 143.6(8) 2_755 . . . ?
N4 U1 N1 C1 -145.0(8) . . . . ?
N1 U1 N1 C1 176.3(8) 2_755 . . . ?
N3 U1 N1 C23 -102.8(7) . . . . ?
N3 U1 N1 C23 95.0(7) 2_755 . . . ?
N2 U1 N1 C23 128.4(8) 2_755 . . . ?
N2 U1 N1 C23 -160.4(8) . . . . ?
N4 U1 N1 C23 -37.9(6) 2_755 . . . ?
N4 U1 N1 C23 33.4(6) . . . . ?
N1 U1 N1 C23 -5.2(6) 2_755 . . . ?
N3 U1 N2 C5 41.2(14) . . . . ?
N3 U1 N2 C5 -123.6(14) 2_755 . . . ?
N2 U1 N2 C5 -56.7(14) 2_755 . . . ?
N4 U1 N2 C5 81.0(15) 2_755 . . . ?
N4 U1 N2 C5 167.7(13) . . . . ?
N1 U1 N2 C5 153.6(16) . . . . ?
N1 U1 N2 C5 3.9(19) 2_755 . . . ?
N3 U1 N2 C2 -133.9(11) . . . . ?
N3 U1 N2 C2 61.2(10) 2_755 . . . ?
N2 U1 N2 C2 128.2(11) 2_755 . . . ?
N4 U1 N2 C2 -94.1(10) 2_755 . . . ?
N4 U1 N2 C2 -7.4(11) . . . . ?
N1 U1 N2 C2 -21.5(9) . . . . ?
N1 U1 N2 C2 -171.3(8) 2_755 . . . ?
N3 U1 N3 C11 17.3(9) 2_755 . . . ?
N2 U1 N3 C11 64.4(10) 2_755 . . . ?
N2 U1 N3 C11 -34.8(9) . . . . ?
N4 U1 N3 C11 -176.3(10) 2_755 . . . ?
N4 U1 N3 C11 -145.8(9) . . . . ?
N1 U1 N3 C11 -91.2(10) . . . . ?
N1 U1 N3 C11 126.9(10) 2_755 . . . ?
N3 U1 N3 C14 -170.8(6) 2_755 . . . ?
N2 U1 N3 C14 -123.7(7) 2_755 . . . ?
N2 U1 N3 C14 137.1(7) . . . . ?
N4 U1 N3 C14 -4.3(6) 2_755 . . . ?
N4 U1 N3 C14 26.1(8) . . . . ?
N1 U1 N3 C14 80.8(7) . . . . ?
N1 U1 N3 C14 -61.2(7) 2_755 . . . ?
N3 U1 N4 C15 174.8(6) . . . . ?
N3 U1 N4 C15 0.7(6) 2_755 . . . ?
N2 U1 N4 C15 -39.0(7) 2_755 . . . ?
N2 U1 N4 C15 90.7(7) . . . . ?
N4 U1 N4 C15 -156.5(7) 2_755 . . . ?
N1 U1 N4 C15 105.3(6) . . . . ?
N1 U1 N4 C15 -97.6(6) 2_755 . . . ?
N3 U1 N4 C16 30.6(7) . . . . ?
N3 U1 N4 C16 -143.5(6) 2_755 . . . ?
N2 U1 N4 C16 176.8(6) 2_755 . . . ?
N2 U1 N4 C16 -53.5(7) . . . . ?
N4 U1 N4 C16 59.3(5) 2_755 . . . ?
N1 U1 N4 C16 -38.9(6) . . . . ?
N1 U1 N4 C16 118.2(6) 2_755 . . . ?
C23 N1 C1 C2 163.2(10) . . . . ?
U1 N1 C1 C2 -18.4(13) . . . . ?
C5 N2 C2 C3 4.2(17) . . . . ?
U1 N2 C2 C3 -179.4(9) . . . . ?
C5 N2 C2 C1 -154.1(13) . . . . ?
U1 N2 C2 C1 22.3(16) . . . . ?
N1 C1 C2 C3 -156.3(13) . . . . ?
N1 C1 C2 N2 -2.4(18) . . . . ?
N2 C2 C3 C4 -3.4(18) . . . . ?
C1 C2 C3 C4 151.9(15) . . . . ?
C2 C3 C4 C5 1.4(19) . . . . ?
C2 N2 C5 C4 -3.2(17) . . . . ?
U1 N2 C5 C4 -178.6(10) . . . . ?
C2 N2 C5 C6 165.3(14) . . . . ?
U1 N2 C5 C6 -10(2) . . . . ?
C3 C4 C5 N2 1.1(19) . . . . ?
C3 C4 C5 C6 -165.5(17) . . . . ?
N2 C5 C6 C11 -47(2) . . . . ?
C4 C5 C6 C11 117.7(18) . . . . ?
N2 C5 C6 C9 71.0(19) . . . . ?
C4 C5 C6 C9 -123.8(19) . . . . ?
N2 C5 C6 C7 -170.5(15) . . . . ?
C4 C5 C6 C7 -5(3) . . . . ?
C11 C6 C7 C8A 176.7(19) . . . . ?
C5 C6 C7 C8A -63(2) . . . . ?
C9 C6 C7 C8A 55(2) . . . . ?
C11 C6 C7 C8 54(3) . . . . ?
C5 C6 C7 C8 174(3) . . . . ?
C9 C6 C7 C8 -68(3) . . . . ?
C11 C6 C9 C10A -55(3) . . . . ?
C5 C6 C9 C10A -172(3) . . . . ?
C7 C6 C9 C10A 68(3) . . . . ?
C11 C6 C9 C10 -161(2) . . . . ?
C5 C6 C9 C10 82(2) . . . . ?
C7 C6 C9 C10 -37(3) . . . . ?
C14 N3 C11 C12 -0.2(11) . . . . ?
U1 N3 C11 C12 172.4(7) . . . . ?
C14 N3 C11 C6 -174.4(11) . . . . ?
U1 N3 C11 C6 -1.8(17) . . . . ?
C5 C6 C11 N3 53.3(17) . . . . ?
C9 C6 C11 N3 -63.8(18) . . . . ?
C7 C6 C11 N3 174.9(13) . . . . ?
C5 C6 C11 C12 -119.7(15) . . . . ?
C9 C6 C11 C12 123.2(16) . . . . ?
C7 C6 C11 C12 2(2) . . . . ?
N3 C11 C12 C13 1.4(12) . . . . ?
C6 C11 C12 C13 175.1(12) . . . . ?
C11 C12 C13 C14 -2.1(11) . . . . ?
C11 N3 C14 C15 -178.4(8) . . . 2_755 ?
U1 N3 C14 C15 7.6(10) . . . 2_755 ?
C11 N3 C14 C13 -1.1(10) . . . . ?
U1 N3 C14 C13 -175.1(6) . . . . ?
C12 C13 C14 C15 178.6(10) . . . 2_755 ?
C12 C13 C14 N3 2.0(10) . . . . ?
C16 N4 C15 C14 147.2(9) . . . 2_755 ?
U1 N4 C15 C14 3.1(10) . . . 2_755 ?
C15 N4 C16 C17 73.5(12) . . . . ?
U1 N4 C16 C17 -141.7(8) . . . . ?
C15 N4 C16 C23 -102.9(10) . . . . ?
U1 N4 C16 C23 41.9(8) . . . . ?
C23 C16 C17 C18 2.9(13) . . . . ?
N4 C16 C17 C18 -173.2(8) . . . . ?
C16 C17 C18 C20 -0.2(13) . . . . ?
C16 C17 C18 C19 -178.2(9) . . . . ?
C17 C18 C20 C22 -2.4(13) . . . . ?
C19 C18 C20 C22 175.5(9) . . . . ?
C17 C18 C20 C21 177.8(8) . . . . ?
C19 C18 C20 C21 -4.2(14) . . . . ?
C18 C20 C22 C23 2.4(13) . . . . ?
C21 C20 C22 C23 -177.9(8) . . . . ?
C1 N1 C23 C16 152.8(9) . . . . ?
U1 N1 C23 C16 -25.6(10) . . . . ?
C1 N1 C23 C22 -31.6(14) . . . . ?
U1 N1 C23 C22 150.1(7) . . . . ?
C17 C16 C23 N1 173.1(8) . . . . ?
N4 C16 C23 N1 -10.2(10) . . . . ?
C17 C16 C23 C22 -3.0(12) . . . . ?
N4 C16 C23 C22 173.7(7) . . . . ?
C20 C22 C23 N1 -175.2(8) . . . . ?
C20 C22 C23 C16 0.3(13) . . . . ?
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 0.500 0.000 -0.007 224 103 ' '
2 1.000 0.500 -0.028 224 103 ' '
