#------------------------------------------------------------------------------
#$Date: 2016-03-21 08:42:30 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178610 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/21/4072144.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_4072144
loop_
_publ_author_name
'Grunova, Ekaterina'
'Kirillov, Evgueni'
'Roisnel, Thierry'
'Carpentier, Jean-François'
_publ_section_title
;
 Group 3 Metal Complexes of Salen-like Fluorous Dialkoxy−Diimino
 Ligands: Synthesis, Structure, and Application in Ring-Opening
 Polymerization ofrac-Lactide andrac-β-Butyrolactone
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5691
_journal_paper_doi               10.1021/om800611c
_journal_volume                  27
_journal_year                    2008
_chemical_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C42 H54 F24 N4 O10 Y2'
_chemical_formula_sum            'C42 H54 F24 N4 O10 Y2'
_chemical_formula_weight         1408.71
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      152
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2008-04-28T18:34:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   24.6268(15)
_cell_length_b                   24.6268
_cell_length_c                   11.0610(6)
_cell_measurement_reflns_used    6685
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      19.76
_cell_measurement_theta_min      2.48
_cell_measurement_wavelength     0.71073
_cell_volume                     5809.5(5)
_computing_cell_refinement       'Bruker SMART, 2006'
_computing_data_collection       'Bruker SMART, 2006'
_computing_data_reduction        'Bruker SAINT, 2006'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1155
_diffrn_reflns_av_unetI/netI     0.1045
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            53170
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    1.588
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.006(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         8865
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0610P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1152
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                6001
_reflns_number_total             8865
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800611c_si_001.cif
_cod_data_source_block           sq
_cod_original_cell_volume        5809.5(4)
_cod_database_code               4072144
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
'y, x, -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_calc_flag
_atom_site_refinement_flags
Y1 Y 0.62458(2) 0.087245(19) 0.85023(3) 0.02835(11) Uani 1 d .
C1 C 0.6776(2) 0.0474(2) 1.0738(4) 0.0345(11) Uani 1 d .
O1 O 0.69509(16) 0.09021(14) 1.0013(3) 0.0393(8) Uani 1 d .
O2 O 0.71017(16) 0.04798(15) 1.1675(3) 0.0435(9) Uani 1 d .
C3 C 0.7701(3) 0.1057(3) 1.1989(4) 0.0545(16) Uani 1 d .
C4 C 0.8181(3) 0.1167(4) 1.0985(6) 0.078(2) Uani 1 d .
H4A H 0.8223 0.0793 1.0902 0.118 Uiso 1 calc R
H4B H 0.8589 0.1527 1.1197 0.118 Uiso 1 calc R
H4C H 0.8037 0.1249 1.0217 0.118 Uiso 1 calc R
C5 C 0.7900(3) 0.0860(3) 1.3141(5) 0.076(2) Uani 1 d .
H5A H 0.7976 0.0514 1.2956 0.115 Uiso 1 calc R
H5B H 0.7567 0.0722 1.3747 0.115 Uiso 1 calc R
H5C H 0.8285 0.1216 1.3458 0.115 Uiso 1 calc R
C6 C 0.7585(3) 0.1594(3) 1.2236(5) 0.0674(19) Uani 1 d .
H6A H 0.746 0.1713 1.1485 0.101 Uiso 1 calc R
H6B H 0.7969 0.1953 1.2548 0.101 Uiso 1 calc R
H6C H 0.7249 0.1463 1.2836 0.101 Uiso 1 calc R
O7 O 0.59201(15) 0.00668(13) 0.7119(2) 0.0313(7) Uani 1 d .
C8 C 0.6287(2) 0.0126(2) 0.6082(3) 0.0316(11) Uani 1 d .
H8 H 0.6724 0.0474 0.6228 0.038 Uiso 1 calc R
C9 C 0.6036(3) 0.0281(2) 0.4933(4) 0.0414(12) Uani 1 d .
H9A H 0.6028 0.0672 0.5058 0.062 Uiso 1 calc R
H9B H 0.561 -0.0061 0.4763 0.062 Uiso 1 calc R
H9C H 0.6309 0.0332 0.4248 0.062 Uiso 1 calc R
O11 O 0.71389(15) 0.13959(13) 0.7565(2) 0.0333(7) Uani 1 d .
C12 C 0.7484(2) 0.1982(2) 0.7172(4) 0.0375(11) Uani 1 d .
C13 C 0.8050(3) 0.2340(3) 0.8019(5) 0.0519(15) Uani 1 d .
F13A F 0.84138(16) 0.29561(14) 0.7758(3) 0.0661(10) Uani 1 d .
F13B F 0.84314(15) 0.21001(16) 0.8014(3) 0.0664(10) Uani 1 d .
F13C F 0.78524(15) 0.23223(14) 0.9152(3) 0.0582(9) Uani 1 d .
C14 C 0.7724(3) 0.1970(2) 0.5890(5) 0.0453(13) Uani 1 d .
F14A F 0.72512(16) 0.17464(14) 0.5093(2) 0.0559(8) Uani 1 d .
F14B F 0.81527(14) 0.25368(14) 0.5463(3) 0.0576(9) Uani 1 d .
F14C F 0.79691(16) 0.16013(15) 0.5814(3) 0.0623(9) Uani 1 d .
C15 C 0.7131(3) 0.2362(2) 0.7149(4) 0.0451(13) Uani 1 d .
H15A H 0.7072 0.2455 0.7994 0.054 Uiso 1 calc R
H15B H 0.7404 0.2768 0.6744 0.054 Uiso 1 calc R
C16 C 0.6494(3) 0.2052(2) 0.6524(4) 0.0394(12) Uani 1 d .
C17 C 0.6390(3) 0.2437(3) 0.5585(5) 0.0566(16) Uani 1 d .
H17A H 0.6361 0.2257 0.4783 0.085 Uiso 1 calc R
H17B H 0.6742 0.2869 0.5602 0.085 Uiso 1 calc R
H17C H 0.6 0.2436 0.5764 0.085 Uiso 1 calc R
N18 N 0.6075(2) 0.15051(18) 0.6861(3) 0.0352(9) Uani 1 d .
C19 C 0.5439(3) 0.1255(2) 0.6376(5) 0.0446(13) Uani 1 d .
H19A H 0.5439 0.1185 0.5494 0.054 Uiso 1 calc R
H19B H 0.5293 0.1558 0.6514 0.054 Uiso 1 calc R
C20 C 0.5009(3) 0.0648(2) 0.6996(5) 0.0466(13) Uani 1 d .
H20A H 0.4567 0.0537 0.6868 0.056 Uiso 1 calc R
H20B H 0.5067 0.0308 0.6657 0.056 Uiso 1 calc R
N21 N 0.5155(2) 0.07199(18) 0.8298(4) 0.0371(9) Uani 1 d .
C22 C 0.4890(3) 0.0914(2) 0.9029(5) 0.0487(13) Uani 1 d .
C23 C 0.4367(3) 0.1040(4) 0.8698(7) 0.080(2) Uani 1 d .
H23A H 0.441 0.117 0.7849 0.121 Uiso 1 calc R
H23B H 0.4389 0.1374 0.9215 0.121 Uiso 1 calc R
H23C H 0.3961 0.0657 0.8814 0.121 Uiso 1 calc R
C24 C 0.5127(3) 0.1069(2) 1.0303(5) 0.0501(14) Uani 1 d .
H24A H 0.5113 0.0696 1.0676 0.06 Uiso 1 calc R
H24B H 0.4847 0.1169 1.0774 0.06 Uiso 1 calc R
O31 O 0.62190(17) 0.15391(15) 0.9750(3) 0.0457(9) Uani 1 d .
C32 C 0.5801(2) 0.1625(2) 1.0378(5) 0.0431(13) Uani 1 d .
C33 C 0.5990(3) 0.1710(3) 1.1714(5) 0.0583(17) Uani 1 d .
F33A F 0.59721(17) 0.11963(14) 1.2163(3) 0.0599(8) Uani 1 d .
F33B F 0.65727(19) 0.21776(16) 1.1943(3) 0.0766(12) Uani 1 d .
F33C F 0.56088(19) 0.18163(16) 1.2445(3) 0.0751(11) Uani 1 d .
C34 C 0.5827(3) 0.2233(2) 0.9920(5) 0.0550(16) Uani 1 d .
F34A F 0.63745(18) 0.27486(14) 1.0100(3) 0.0757(11) Uani 1 d .
F34B F 0.53962(19) 0.23367(15) 1.0449(3) 0.0737(11) Uani 1 d .
F34C F 0.57190(19) 0.22007(15) 0.8733(3) 0.0743(11) Uani 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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 '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
O31 Y1 O11 104.99(11) . .
O31 Y1 O7 160.46(13) . .
O11 Y1 O7 90.41(10) . .
O31 Y1 O7 106.37(11) . 4_556
O11 Y1 O7 128.43(11) . 4_556
O7 Y1 O7 71.42(10) . 4_556
O31 Y1 O1 80.12(13) . .
O11 Y1 O1 79.10(11) . .
O7 Y1 O1 115.19(11) . .
O7 Y1 O1 67.38(10) 4_556 .
O31 Y1 N21 74.78(13) . .
O11 Y1 N21 136.80(12) . .
O7 Y1 N21 85.78(12) . .
O7 Y1 N21 90.82(12) 4_556 .
O1 Y1 N21 140.36(12) . .
O31 Y1 N18 85.09(13) . .
O11 Y1 N18 74.13(12) . .
O7 Y1 N18 87.74(10) . .
O7 Y1 N18 147.85(12) 4_556 .
O1 Y1 N18 144.77(12) . .
N21 Y1 N18 62.74(13) . .
O31 Y1 Y1 135.66(9) . 4_556
O11 Y1 Y1 117.56(7) . 4_556
O7 Y1 Y1 36.23(7) . 4_556
O7 Y1 Y1 36.01(7) 4_556 4_556
O1 Y1 Y1 95.53(7) . 4_556
N21 Y1 Y1 82.13(9) . 4_556
N18 Y1 Y1 116.97(9) . 4_556
O1 C1 O2 124.3(4) . .
O1 C1 C8 121.5(4) . 4_556
O2 C1 C8 114.2(4) . 4_556
C1 O1 Y1 119.8(3) . .
C1 O2 C3 120.3(4) . .
O2 C3 C6 110.3(5) . .
O2 C3 C5 102.2(4) . .
C6 C3 C5 111.0(5) . .
O2 C3 C4 107.8(4) . .
C6 C3 C4 116.2(5) . .
C5 C3 C4 108.4(6) . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C3 C5 H5A 109.5 . .
C3 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C3 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C3 C6 H6A 109.5 . .
C3 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C3 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8 O7 Y1 121.1(2) . .
C8 O7 Y1 121.8(2) . 4_556
Y1 O7 Y1 107.77(10) . 4_556
O7 C8 C1 108.4(3) . 4_556
O7 C8 C9 112.2(4) . .
C1 C8 C9 111.2(3) 4_556 .
O7 C8 H8 108.3 . .
C1 C8 H8 108.3 4_556 .
C9 C8 H8 108.3 . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C12 O11 Y1 134.9(3) . .
O11 C12 C13 109.0(4) . .
O11 C12 C14 108.8(4) . .
C13 C12 C14 108.9(4) . .
O11 C12 C15 114.2(4) . .
C13 C12 C15 106.5(4) . .
C14 C12 C15 109.2(4) . .
F13B C13 F13C 108.3(5) . .
F13B C13 F13A 106.2(5) . .
F13C C13 F13A 105.2(4) . .
F13B C13 C12 112.4(4) . .
F13C C13 C12 109.9(4) . .
F13A C13 C12 114.5(5) . .
F14C C14 F14A 106.1(4) . .
F14C C14 F14B 107.4(4) . .
F14A C14 F14B 105.4(4) . .
F14C C14 C12 112.5(4) . .
F14A C14 C12 110.5(4) . .
F14B C14 C12 114.3(4) . .
C16 C15 C12 116.6(4) . .
C16 C15 H15A 108.1 . .
C12 C15 H15A 108.1 . .
C16 C15 H15B 108.1 . .
C12 C15 H15B 108.1 . .
H15A C15 H15B 107.3 . .
N18 C16 C17 124.2(5) . .
N18 C16 C15 118.9(4) . .
C17 C16 C15 116.8(4) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 N18 C19 117.8(4) . .
C16 N18 Y1 123.9(4) . .
C19 N18 Y1 117.9(3) . .
N18 C19 C20 109.0(4) . .
N18 C19 H19A 109.9 . .
C20 C19 H19A 109.9 . .
N18 C19 H19B 109.9 . .
C20 C19 H19B 109.9 . .
H19A C19 H19B 108.3 . .
N21 C20 C19 108.6(4) . .
N21 C20 H20A 110 . .
C19 C20 H20A 110 . .
N21 C20 H20B 110 . .
C19 C20 H20B 110 . .
H20A C20 H20B 108.3 . .
C22 N21 C20 121.7(5) . .
C22 N21 Y1 126.4(4) . .
C20 N21 Y1 106.4(3) . .
N21 C22 C24 119.0(5) . .
N21 C22 C23 124.9(6) . .
C24 C22 C23 116.0(5) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 C32 112.8(4) . .
C22 C24 H24A 109 . .
C32 C24 H24A 109 . .
C22 C24 H24B 109 . .
C32 C24 H24B 109 . .
H24A C24 H24B 107.8 . .
C32 O31 Y1 139.7(3) . .
O31 C32 C33 108.4(5) . .
O31 C32 C24 113.7(4) . .
C33 C32 C24 107.0(4) . .
O31 C32 C34 108.6(4) . .
C33 C32 C34 108.6(4) . .
C24 C32 C34 110.3(5) . .
F33A C33 F33B 104.9(6) . .
F33A C33 F33C 105.2(4) . .
F33B C33 F33C 105.6(4) . .
F33A C33 C32 111.3(4) . .
F33B C33 C32 115.0(5) . .
F33C C33 C32 114.0(5) . .
F34A C34 F34C 106.4(4) . .
F34A C34 F34B 106.0(4) . .
F34C C34 F34B 106.8(5) . .
F34A C34 C32 113.9(5) . .
F34C C34 C32 110.6(4) . .
F34B C34 C32 112.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O31 2.171(3) .
Y1 O11 2.177(3) .
Y1 O7 2.309(3) .
Y1 O7 2.321(3) 4_556
Y1 O1 2.384(3) .
Y1 N21 2.529(4) .
Y1 N18 2.560(4) .
Y1 Y1 3.7402(8) 4_556
C1 O1 1.219(5) .
C1 O2 1.307(5) .
C1 C8 1.506(6) 4_556
O2 C3 1.491(6) .
C3 C6 1.510(9) .
C3 C5 1.529(7) .
C3 C4 1.545(9) .
C4 H4A 0.98 .
C4 H4B 0.98 .
C4 H4C 0.98 .
C5 H5A 0.98 .
C5 H5B 0.98 .
C5 H5C 0.98 .
C6 H6A 0.98 .
C6 H6B 0.98 .
C6 H6C 0.98 .
O7 C8 1.421(5) .
O7 Y1 2.321(3) 4_556
C8 C1 1.506(6) 4_556
C8 C9 1.543(6) .
C8 H8 1 .
C9 H9A 0.98 .
C9 H9B 0.98 .
C9 H9C 0.98 .
O11 C12 1.330(5) .
C12 C13 1.540(8) .
C12 C14 1.542(6) .
C12 C15 1.563(7) .
C13 F13B 1.336(7) .
C13 F13C 1.338(6) .
C13 F13A 1.352(6) .
C14 F14C 1.321(6) .
C14 F14A 1.339(6) .
C14 F14B 1.346(6) .
C15 C16 1.524(8) .
C15 H15A 0.99 .
C15 H15B 0.99 .
C16 N18 1.275(6) .
C16 C17 1.513(7) .
C17 H17A 0.98 .
C17 H17B 0.98 .
C17 H17C 0.98 .
N18 C19 1.469(6) .
C19 C20 1.497(7) .
C19 H19A 0.99 .
C19 H19B 0.99 .
C20 N21 1.474(6) .
C20 H20A 0.99 .
C20 H20B 0.99 .
N21 C22 1.273(6) .
C22 C24 1.500(8) .
C22 C23 1.514(8) .
C23 H23A 0.98 .
C23 H23B 0.98 .
C23 H23C 0.98 .
C24 C32 1.537(7) .
C24 H24A 0.99 .
C24 H24B 0.99 .
O31 C32 1.343(6) .
C32 C33 1.533(8) .
C32 C34 1.553(7) .
C33 F33A 1.339(6) .
C33 F33B 1.340(7) .
C33 F33C 1.360(6) .
C34 F34A 1.326(7) .
C34 F34C 1.334(6) .
C34 F34B 1.342(6) .
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_4
O2 C1 O1 Y1 -172.1(3) . .
C8 C1 O1 Y1 10.3(6) 4_556 .
O31 Y1 O1 C1 102.8(3) . .
O11 Y1 O1 C1 -149.7(3) . .
O7 Y1 O1 C1 -64.4(3) . .
O7 Y1 O1 C1 -9.7(3) 4_556 .
N21 Y1 O1 C1 51.7(4) . .
N18 Y1 O1 C1 169.4(3) . .
Y1 Y1 O1 C1 -32.6(3) 4_556 .
O1 C1 O2 C3 6.3(7) . .
C8 C1 O2 C3 -176.0(4) 4_556 .
C1 O2 C3 C6 59.9(6) . .
C1 O2 C3 C5 178.1(5) . .
C1 O2 C3 C4 -67.9(6) . .
O31 Y1 O7 C8 136.1(4) . .
O11 Y1 O7 C8 -6.4(3) . .
O7 Y1 O7 C8 -137.2(3) 4_556 .
O1 Y1 O7 C8 -84.6(3) . .
N21 Y1 O7 C8 130.5(3) . .
N18 Y1 O7 C8 67.7(3) . .
Y1 Y1 O7 C8 -147.1(4) 4_556 .
O31 Y1 O7 Y1 -76.8(4) . 4_556
O11 Y1 O7 Y1 140.63(14) . 4_556
O7 Y1 O7 Y1 9.84(17) 4_556 4_556
O1 Y1 O7 Y1 62.50(16) . 4_556
N21 Y1 O7 Y1 -82.44(14) . 4_556
N18 Y1 O7 Y1 -145.27(15) . 4_556
Y1 O7 C8 C1 136.1(3) . 4_556
Y1 O7 C8 C1 -6.4(5) 4_556 4_556
Y1 O7 C8 C9 -100.7(4) . .
Y1 O7 C8 C9 116.8(3) 4_556 .
O31 Y1 O11 C12 -36.3(4) . .
O7 Y1 O11 C12 131.6(4) . .
O7 Y1 O11 C12 -162.1(4) 4_556 .
O1 Y1 O11 C12 -112.8(4) . .
N21 Y1 O11 C12 47.3(4) . .
N18 Y1 O11 C12 44.0(4) . .
Y1 Y1 O11 C12 156.6(4) 4_556 .
Y1 O11 C12 C13 105.3(5) . .
Y1 O11 C12 C14 -136.0(4) . .
Y1 O11 C12 C15 -13.6(6) . .
O11 C12 C13 F13B 63.2(5) . .
C14 C12 C13 F13B -55.5(5) . .
C15 C12 C13 F13B -173.1(4) . .
O11 C12 C13 F13C -57.5(6) . .
C14 C12 C13 F13C -176.1(4) . .
C15 C12 C13 F13C 66.2(5) . .
O11 C12 C13 F13A -175.6(4) . .
C14 C12 C13 F13A 65.7(6) . .
C15 C12 C13 F13A -51.9(6) . .
O11 C12 C14 F14C -47.9(6) . .
C13 C12 C14 F14C 70.8(5) . .
C15 C12 C14 F14C -173.3(4) . .
O11 C12 C14 F14A 70.5(5) . .
C13 C12 C14 F14A -170.8(4) . .
C15 C12 C14 F14A -54.9(5) . .
O11 C12 C14 F14B -170.8(4) . .
C13 C12 C14 F14B -52.0(6) . .
C15 C12 C14 F14B 63.9(6) . .
O11 C12 C15 C16 -50.5(5) . .
C13 C12 C15 C16 -170.9(4) . .
C14 C12 C15 C16 71.6(5) . .
C12 C15 C16 N18 54.5(6) . .
C12 C15 C16 C17 -129.2(4) . .
C17 C16 N18 C19 -4.9(7) . .
C15 C16 N18 C19 171.2(4) . .
C17 C16 N18 Y1 -177.8(3) . .
C15 C16 N18 Y1 -1.7(6) . .
O31 Y1 N18 C16 72.4(4) . .
O11 Y1 N18 C16 -34.7(4) . .
O7 Y1 N18 C16 -125.8(4) . .
O7 Y1 N18 C16 -174.4(3) 4_556 .
O1 Y1 N18 C16 7.2(5) . .
N21 Y1 N18 C16 147.8(4) . .
Y1 Y1 N18 C16 -148.0(3) 4_556 .
O31 Y1 N18 C19 -100.5(3) . .
O11 Y1 N18 C19 152.4(3) . .
O7 Y1 N18 C19 61.3(3) . .
O7 Y1 N18 C19 12.7(4) 4_556 .
O1 Y1 N18 C19 -165.7(3) . .
N21 Y1 N18 C19 -25.1(3) . .
Y1 Y1 N18 C19 39.1(3) 4_556 .
C16 N18 C19 C20 -173.2(4) . .
Y1 N18 C19 C20 0.1(5) . .
N18 C19 C20 N21 42.9(5) . .
C19 C20 N21 C22 89.2(6) . .
C19 C20 N21 Y1 -66.3(4) . .
O31 Y1 N21 C22 -15.9(4) . .
O11 Y1 N21 C22 -111.7(4) . .
O7 Y1 N21 C22 162.2(4) . .
O7 Y1 N21 C22 90.9(4) 4_556 .
O1 Y1 N21 C22 36.7(5) . .
N18 Y1 N21 C22 -108.2(4) . .
Y1 Y1 N21 C22 125.9(4) 4_556 .
O31 Y1 N21 C20 138.1(3) . .
O11 Y1 N21 C20 42.2(3) . .
O7 Y1 N21 C20 -43.9(3) . .
O7 Y1 N21 C20 -115.2(3) 4_556 .
O1 Y1 N21 C20 -169.3(3) . .
N18 Y1 N21 C20 45.8(3) . .
Y1 Y1 N21 C20 -80.1(3) 4_556 .
C20 N21 C22 C24 -170.9(4) . .
Y1 N21 C22 C24 -20.6(6) . .
C20 N21 C22 C23 5.3(8) . .
Y1 N21 C22 C23 155.6(5) . .
N21 C22 C24 C32 64.5(6) . .
C23 C22 C24 C32 -112.0(6) . .
O11 Y1 O31 C32 158.9(5) . .
O7 Y1 O31 C32 18.0(7) . .
O7 Y1 O31 C32 -62.5(5) 4_556 .
O1 Y1 O31 C32 -125.3(5) . .
N21 Y1 O31 C32 23.8(5) . .
N18 Y1 O31 C32 86.8(5) . .
Y1 Y1 O31 C32 -37.5(6) 4_556 .
Y1 O31 C32 C33 125.2(5) . .
Y1 O31 C32 C24 6.3(8) . .
Y1 O31 C32 C34 -116.9(5) . .
C22 C24 C32 O31 -57.8(6) . .
C22 C24 C32 C33 -177.5(4) . .
C22 C24 C32 C34 64.5(5) . .
O31 C32 C33 F33A -62.7(6) . .
C24 C32 C33 F33A 60.4(6) . .
C34 C32 C33 F33A 179.5(5) . .
O31 C32 C33 F33B 56.4(6) . .
C24 C32 C33 F33B 179.5(5) . .
C34 C32 C33 F33B -61.4(6) . .
O31 C32 C33 F33C 178.6(4) . .
C24 C32 C33 F33C -58.4(6) . .
C34 C32 C33 F33C 60.7(6) . .
O31 C32 C34 F34A -62.9(6) . .
C33 C32 C34 F34A 54.8(6) . .
C24 C32 C34 F34A 171.8(4) . .
O31 C32 C34 F34C 56.8(6) . .
C33 C32 C34 F34C 174.5(5) . .
C24 C32 C34 F34C -68.5(6) . .
O31 C32 C34 F34B 176.3(4) . .
C33 C32 C34 F34B -66.0(6) . .
C24 C32 C34 F34B 51.0(6) . .
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
1 0.000 0.000 -0.025 2040.1 34.7
