#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:54:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180160 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/56/7105666.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_7105666
loop_
_publ_author_name
'Gu, Xiaojun'
'Lu, Zhang-Hui'
'Xu, Qiang'
_publ_section_title
;
 High-connected mesoporous metal-organic framework.
;
_journal_issue                   39
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7400
_journal_page_last               7402
_journal_paper_doi               10.1039/c0cc02808h
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C40 H34.33 In3 N6 O18.67'
_chemical_formula_weight         1242.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_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            24
_cell_length_a                   38.771(5)
_cell_length_b                   38.771(5)
_cell_length_c                   38.771(5)
_cell_measurement_reflns_used    2432
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     58280(13)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'SHELXL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID IP'
_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  0.1918
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            242959
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.849
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             14704
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.092
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         11091
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0761
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0625P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                9724
_reflns_number_total             11091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC02808H.TXT
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7105666--7105667.cif.'
_cod_original_cell_volume        58282(12)
_cod_original_sg_symbol_H-M      I-43d
_cod_database_code               7105666
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+1/4, z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'y+3/4, -x+1/4, -z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'x+1/4, z+1/4, y+1/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'z+1/4, y+1/4, x+1/4'
'z+3/4, -y+1/4, -x+3/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+1/4, -y+3/4, x+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1, -x+1, -y+1/2'
'-z+1, -x+1/2, y+1'
'-z+1/2, x+1, -y+1'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1, -x+1'
'y+1, -z+1, -x+1/2'
'-y+1, -z+1/2, x+1'
'y+3/4, x+3/4, z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'y+5/4, -x+3/4, -z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'x+3/4, z+3/4, y+3/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'z+3/4, y+3/4, x+3/4'
'z+5/4, -y+3/4, -x+5/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+3/4, -y+5/4, x+5/4'
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
In1 In 0.050022(13) 0.0000 0.2500 0.02415(12) Uani 1 2 d S . .
In2 In 0.129919(9) 0.014742(9) 0.207622(9) 0.02246(9) Uani 1 1 d . . .
O1 O 0.10274(13) 0.0000 0.2500 0.0250(11) Uani 1 2 d S . .
O7 O 0.04732(11) 0.04952(11) 0.22200(11) 0.0434(11) Uani 1 1 d . . .
O5 O 0.09683(12) -0.01218(12) 0.17224(11) 0.0490(12) Uani 1 1 d . . .
O6 O 0.09994(12) 0.06210(10) 0.20111(12) 0.0453(11) Uani 1 1 d . . .
O3 O 0.16480(12) -0.02922(11) 0.20880(12) 0.0481(12) Uani 1 1 d . . .
N3 N 0.15862(13) 0.03198(12) 0.16067(13) 0.0336(11) Uani 1 1 d . . .
O4 O 0.04827(12) -0.02648(12) 0.20020(12) 0.0497(12) Uani 1 1 d . . .
C17 C 0.17975(17) 0.07828(16) 0.12594(16) 0.0407(15) Uani 1 1 d . . .
H17A H 0.1829 0.1019 0.1230 0.049 Uiso 1 1 calc R . .
C20 C 0.18458(17) 0.02073(16) 0.10671(16) 0.0428(16) Uani 1 1 d . . .
H20A H 0.1911 0.0046 0.0902 0.051 Uiso 1 1 calc R . .
O2 O 0.16781(11) 0.04475(12) 0.23559(11) 0.0452(11) Uani 1 1 d . . .
C14 C 0.06860(17) -0.02774(17) 0.17477(15) 0.0390(15) Uani 1 1 d . . .
C11 C 0.05821(19) -0.04892(18) 0.14425(18) 0.0529(19) Uani 1 1 d . . .
C16 C 0.19034(15) 0.05583(15) 0.10103(14) 0.0337(13) Uani 1 1 d . . .
C1 C 0.17733(14) -0.04613(15) 0.23319(15) 0.0330(13) Uani 1 1 d . . .
C19 C 0.16937(18) 0.01022(15) 0.13660(16) 0.0424(15) Uani 1 1 d . . .
H19A H 0.1664 -0.0133 0.1403 0.051 Uiso 1 1 calc R . .
O8 O -0.00324(17) 0.0000 0.2500 0.0573(18) Uani 1 2 d S . .
C15 C 0.06850(15) 0.06827(15) 0.20612(15) 0.0345(13) Uani 1 1 d . . .
C18 C 0.16438(18) 0.06579(16) 0.15559(16) 0.0448(16) Uani 1 1 d . . .
H18A H 0.1578 0.0813 0.1726 0.054 Uiso 1 1 calc R . .
C2 C 0.2060(2) -0.07023(19) 0.22550(19) 0.0533(18) Uani 1 1 d . . .
C8 C 0.0395(3) -0.0884(3) 0.0875(2) 0.088(3) Uani 1 1 d . . .
C3 C 0.2239(2) -0.0865(3) 0.2505(2) 0.090(4) Uani 1 1 d . . .
H3A H 0.2176 -0.0829 0.2734 0.108 Uiso 1 1 calc R . .
N1 N 0.0517(2) -0.1169(2) 0.0402(2) 0.105(3) Uani 1 1 d . . .
C5 C 0.2609(3) -0.1132(2) 0.2105(3) 0.087(3) Uani 1 1 d . . .
C12 C 0.0804(2) -0.0538(3) 0.1174(2) 0.088(3) Uani 1 1 d . . .
H12A H 0.1027 -0.0449 0.1185 0.106 Uiso 1 1 calc R . .
N2 N 0.0283(2) -0.1095(3) 0.0605(2) 0.106(3) Uani 1 1 d . . .
C7 C 0.2164(2) -0.0753(3) 0.1917(2) 0.087(3) Uani 1 1 d . . .
H7A H 0.2054 -0.0637 0.1737 0.105 Uiso 1 1 calc R . .
C4 C 0.2508(3) -0.1081(3) 0.2437(3) 0.110(4) Uani 1 1 d . . .
H4A H 0.2622 -0.1192 0.2616 0.132 Uiso 1 1 calc R . .
C6 C 0.2434(3) -0.0979(3) 0.1850(3) 0.112(4) Uani 1 1 d . . .
H6A H 0.2495 -0.1024 0.1622 0.134 Uiso 1 1 calc R . .
C10 C 0.0261(3) -0.0652(3) 0.1430(2) 0.094(3) Uani 1 1 d . . .
H10A H 0.0109 -0.0641 0.1615 0.113 Uiso 1 1 calc R . .
C13 C 0.0696(3) -0.0719(3) 0.0887(2) 0.111(4) Uani 1 1 d . . .
H13A H 0.0839 -0.0726 0.0695 0.133 Uiso 1 1 calc R . .
C9 C 0.0180(3) -0.0828(3) 0.1136(3) 0.111(4) Uani 1 1 d . . .
H9A H -0.0042 -0.0916 0.1117 0.133 Uiso 1 1 calc R . .
O1W O 0.1662(4) 0.1662(4) 0.1662(4) 0.250(11) Uiso 1 3 d S . .
O2W O -0.0857(10) -0.0950(10) 0.3040(10) 0.56(2) Uiso 1 1 d . . .
O3W O 0.1048(9) -0.0353(10) 0.0070(9) 0.57(2) Uiso 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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
O1 In1 O8 180.0 . . ?
O1 In1 O4 91.78(12) . . ?
O8 In1 O4 88.22(12) . . ?
O1 In1 O4 91.78(12) . 28_445 ?
O8 In1 O4 88.22(12) . 28_445 ?
O4 In1 O4 176.4(2) . 28_445 ?
O1 In1 O7 92.72(11) . . ?
O8 In1 O7 87.28(11) . . ?
O4 In1 O7 88.43(18) . . ?
O4 In1 O7 91.40(18) 28_445 . ?
O1 In1 O7 92.72(11) . 28_445 ?
O8 In1 O7 87.28(11) . 28_445 ?
O4 In1 O7 91.40(18) . 28_445 ?
O4 In1 O7 88.43(18) 28_445 28_445 ?
O7 In1 O7 174.6(2) . 28_445 ?
O1 In2 O5 94.01(15) . . ?
O1 In2 O2 95.63(14) . . ?
O5 In2 O2 170.36(16) . . ?
O1 In2 O3 94.87(14) . . ?
O5 In2 O3 90.22(19) . . ?
O2 In2 O3 89.35(18) . . ?
O1 In2 O6 93.09(14) . . ?
O5 In2 O6 90.96(18) . . ?
O2 In2 O6 88.13(17) . . ?
O3 In2 O6 171.85(17) . . ?
O1 In2 N3 178.41(17) . . ?
O5 In2 N3 85.56(18) . . ?
O2 In2 N3 84.80(17) . . ?
O3 In2 N3 86.66(16) . . ?
O6 In2 N3 85.39(17) . . ?
In2 O1 In2 117.6(2) 28_445 . ?
In2 O1 In1 121.21(12) 28_445 . ?
In2 O1 In1 121.21(12) . . ?
C15 O7 In1 135.4(4) . . ?
C14 O5 In2 134.8(4) . . ?
C15 O6 In2 131.1(4) . . ?
C1 O3 In2 132.0(4) . . ?
C19 N3 C18 117.7(5) . . ?
C19 N3 In2 122.7(4) . . ?
C18 N3 In2 119.6(4) . . ?
C14 O4 In1 133.4(4) . . ?
C16 C17 C18 119.7(6) . . ?
C16 C17 H17A 120.2 . . ?
C18 C17 H17A 120.2 . . ?
C19 C20 C16 119.6(6) . . ?
C19 C20 H20A 120.2 . . ?
C16 C20 H20A 120.2 . . ?
C1 O2 In2 134.3(4) 28_445 . ?
O5 C14 O4 126.0(6) . . ?
O5 C14 C11 115.9(6) . . ?
O4 C14 C11 118.1(6) . . ?
C12 C11 C10 118.3(7) . . ?
C12 C11 C14 120.6(7) . . ?
C10 C11 C14 121.0(7) . . ?
C17 C16 C20 117.5(5) . . ?
C17 C16 C15 121.1(5) . 5 ?
C20 C16 C15 121.4(5) . 5 ?
O3 C1 O2 126.0(5) . 28_445 ?
O3 C1 C2 118.0(5) . . ?
O2 C1 C2 115.9(5) 28_445 . ?
N3 C19 C20 123.0(6) . . ?
N3 C19 H19A 118.5 . . ?
C20 C19 H19A 118.5 . . ?
O6 C15 O7 126.8(5) . . ?
O6 C15 C16 114.7(5) . 9 ?
O7 C15 C16 118.5(5) . 9 ?
N3 C18 C17 122.3(6) . . ?
N3 C18 H18A 118.8 . . ?
C17 C18 H18A 118.8 . . ?
C3 C2 C7 117.8(7) . . ?
C3 C2 C1 122.4(6) . . ?
C7 C2 C1 119.8(7) . . ?
C13 C8 C9 116.5(7) . . ?
C13 C8 N2 125.3(9) . . ?
C9 C8 N2 118.1(9) . . ?
C2 C3 C4 122.7(8) . . ?
C2 C3 H3A 118.6 . . ?
C4 C3 H3A 118.6 . . ?
N2 N1 C5 112.6(8) . 24_544 ?
C6 C5 C4 119.3(7) . . ?
C6 C5 N1 113.1(8) . 46_444 ?
C4 C5 N1 127.6(8) . 46_444 ?
C11 C12 C13 119.7(9) . . ?
C11 C12 H12A 120.1 . . ?
C13 C12 H12A 120.1 . . ?
N1 N2 C8 112.7(8) . . ?
C6 C7 C2 119.0(8) . . ?
C6 C7 H7A 120.5 . . ?
C2 C7 H7A 120.5 . . ?
C3 C4 C5 119.6(8) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
C5 C6 C7 121.5(9) . . ?
C5 C6 H6A 119.2 . . ?
C7 C6 H6A 119.2 . . ?
C9 C10 C11 117.4(9) . . ?
C9 C10 H10A 121.3 . . ?
C11 C10 H10A 121.3 . . ?
C8 C13 C12 122.4(9) . . ?
C8 C13 H13A 118.8 . . ?
C12 C13 H13A 118.8 . . ?
C8 C9 C10 124.9(9) . . ?
C8 C9 H9A 117.5 . . ?
C10 C9 H9A 117.5 . . ?
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
In1 O1 2.044(5) . ?
In1 O8 2.065(7) . ?
In1 O4 2.188(4) . ?
In1 O4 2.188(4) 28_445 ?
In1 O7 2.208(4) . ?
In1 O7 2.208(4) 28_445 ?
In2 O1 2.034(3) . ?
In2 O5 2.149(4) . ?
In2 O2 2.165(4) . ?
In2 O3 2.176(4) . ?
In2 O6 2.188(4) . ?
In2 N3 2.236(5) . ?
O1 In2 2.034(3) 28_445 ?
O7 C15 1.258(7) . ?
O5 C14 1.254(8) . ?
O6 C15 1.257(7) . ?
O3 C1 1.249(7) . ?
N3 C19 1.325(7) . ?
N3 C18 1.344(8) . ?
O4 C14 1.263(7) . ?
C17 C16 1.363(8) . ?
C17 C18 1.382(8) . ?
C17 H17A 0.9300 . ?
C20 C19 1.363(8) . ?
C20 C16 1.396(8) . ?
C20 H20A 0.9300 . ?
O2 C1 1.267(7) 28_445 ?
C14 C11 1.496(8) . ?
C11 C12 1.362(11) . ?
C11 C10 1.396(11) . ?
C16 C15 1.493(8) 5 ?
C1 O2 1.267(7) 28_445 ?
C1 C2 1.484(8) . ?
C19 H19A 0.9300 . ?
C15 C16 1.493(8) 9 ?
C18 H18A 0.9300 . ?
C2 C3 1.349(10) . ?
C2 C7 1.385(11) . ?
C8 C13 1.332(13) . ?
C8 C9 1.329(13) . ?
C8 N2 1.400(10) . ?
C3 C4 1.361(10) . ?
C3 H3A 0.9300 . ?
N1 N2 1.232(11) . ?
N1 C5 1.453(10) 24_544 ?
C5 C6 1.337(13) . ?
C5 C4 1.361(12) . ?
C5 N1 1.453(10) 46_444 ?
C12 C13 1.381(11) . ?
C12 H12A 0.9300 . ?
C7 C6 1.392(11) . ?
C7 H7A 0.9300 . ?
C4 H4A 0.9300 . ?
C6 H6A 0.9300 . ?
C10 C9 1.366(12) . ?
C10 H10A 0.9300 . ?
C13 H13A 0.9300 . ?
C9 H9A 0.9300 . ?
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
O5 In2 O1 In2 137.91(13) . . . 28_445 ?
O2 In2 O1 In2 -42.48(13) . . . 28_445 ?
O3 In2 O1 In2 47.35(14) . . . 28_445 ?
O6 In2 O1 In2 -130.90(12) . . . 28_445 ?
N3 In2 O1 In2 -148(6) . . . 28_445 ?
O5 In2 O1 In1 -42.09(13) . . . . ?
O2 In2 O1 In1 137.52(13) . . . . ?
O3 In2 O1 In1 -132.65(14) . . . . ?
O6 In2 O1 In1 49.10(12) . . . . ?
N3 In2 O1 In1 32(6) . . . . ?
O8 In1 O1 In2 0(57) . . . 28_445 ?
O4 In1 O1 In2 -132.82(13) . . . 28_445 ?
O4 In1 O1 In2 47.18(13) 28_445 . . 28_445 ?
O7 In1 O1 In2 138.66(12) . . . 28_445 ?
O7 In1 O1 In2 -41.34(12) 28_445 . . 28_445 ?
O8 In1 O1 In2 0(37) . . . . ?
O4 In1 O1 In2 47.18(13) . . . . ?
O4 In1 O1 In2 -132.82(13) 28_445 . . . ?
O7 In1 O1 In2 -41.34(12) . . . . ?
O7 In1 O1 In2 138.66(12) 28_445 . . . ?
O1 In1 O7 C15 11.6(6) . . . . ?
O8 In1 O7 C15 -168.4(6) . . . . ?
O4 In1 O7 C15 -80.1(6) . . . . ?
O4 In1 O7 C15 103.5(6) 28_445 . . . ?
O7 In1 O7 C15 -168.4(6) 28_445 . . . ?
O1 In2 O5 C14 8.3(6) . . . . ?
O2 In2 O5 C14 -169.4(10) . . . . ?
O3 In2 O5 C14 103.2(6) . . . . ?
O6 In2 O5 C14 -84.9(6) . . . . ?
N3 In2 O5 C14 -170.2(6) . . . . ?
O1 In2 O6 C15 -36.0(5) . . . . ?
O5 In2 O6 C15 58.1(6) . . . . ?
O2 In2 O6 C15 -131.5(5) . . . . ?
O3 In2 O6 C15 156.4(11) . . . . ?
N3 In2 O6 C15 143.5(6) . . . . ?
O1 In2 O3 C1 -34.0(6) . . . . ?
O5 In2 O3 C1 -128.0(6) . . . . ?
O2 In2 O3 C1 61.6(6) . . . . ?
O6 In2 O3 C1 133.6(12) . . . . ?
N3 In2 O3 C1 146.4(6) . . . . ?
O1 In2 N3 C19 -125(5) . . . . ?
O5 In2 N3 C19 -50.9(5) . . . . ?
O2 In2 N3 C19 129.2(5) . . . . ?
O3 In2 N3 C19 39.6(5) . . . . ?
O6 In2 N3 C19 -142.2(5) . . . . ?
O1 In2 N3 C18 52(6) . . . . ?
O5 In2 N3 C18 126.6(5) . . . . ?
O2 In2 N3 C18 -53.2(5) . . . . ?
O3 In2 N3 C18 -142.9(5) . . . . ?
O6 In2 N3 C18 35.3(5) . . . . ?
O1 In1 O4 C14 -27.2(6) . . . . ?
O8 In1 O4 C14 152.8(6) . . . . ?
O4 In1 O4 C14 152.8(6) 28_445 . . . ?
O7 In1 O4 C14 65.5(6) . . . . ?
O7 In1 O4 C14 -120.0(6) 28_445 . . . ?
O1 In2 O2 C1 17.8(6) . . . 28_445 ?
O5 In2 O2 C1 -164.6(9) . . . 28_445 ?
O3 In2 O2 C1 -77.1(6) . . . 28_445 ?
O6 In2 O2 C1 110.7(6) . . . 28_445 ?
N3 In2 O2 C1 -163.8(6) . . . 28_445 ?
In2 O5 C14 O4 13.3(11) . . . . ?
In2 O5 C14 C11 -168.2(5) . . . . ?
In1 O4 C14 O5 -1.0(11) . . . . ?
In1 O4 C14 C11 -179.4(5) . . . . ?
O5 C14 C11 C12 7.3(11) . . . . ?
O4 C14 C11 C12 -174.0(8) . . . . ?
O5 C14 C11 C10 -175.0(8) . . . . ?
O4 C14 C11 C10 3.6(12) . . . . ?
C18 C17 C16 C20 0.8(10) . . . . ?
C18 C17 C16 C15 178.2(6) . . . 5 ?
C19 C20 C16 C17 -1.0(10) . . . . ?
C19 C20 C16 C15 -178.5(6) . . . 5 ?
In2 O3 C1 O2 12.4(10) . . . 28_445 ?
In2 O3 C1 C2 -167.6(5) . . . . ?
C18 N3 C19 C20 -2.6(10) . . . . ?
In2 N3 C19 C20 174.9(5) . . . . ?
C16 C20 C19 N3 2.0(11) . . . . ?
In2 O6 C15 O7 13.2(10) . . . . ?
In2 O6 C15 C16 -165.0(4) . . . 9 ?
In1 O7 C15 O6 2.1(10) . . . . ?
In1 O7 C15 C16 -179.8(4) . . . 9 ?
C19 N3 C18 C17 2.4(10) . . . . ?
In2 N3 C18 C17 -175.3(5) . . . . ?
C16 C17 C18 N3 -1.5(11) . . . . ?
O3 C1 C2 C3 172.1(8) . . . . ?
O2 C1 C2 C3 -7.9(12) 28_445 . . . ?
O3 C1 C2 C7 -4.7(11) . . . . ?
O2 C1 C2 C7 175.3(8) 28_445 . . . ?
C7 C2 C3 C4 -1.6(17) . . . . ?
C1 C2 C3 C4 -178.4(10) . . . . ?
C10 C11 C12 C13 5.7(16) . . . . ?
C14 C11 C12 C13 -176.6(10) . . . . ?
C5 N1 N2 C8 -176.0(10) 24_544 . . . ?
C13 C8 N2 N1 13.3(19) . . . . ?
C9 C8 N2 N1 -170.4(12) . . . . ?
C3 C2 C7 C6 2.8(16) . . . . ?
C1 C2 C7 C6 179.8(9) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C6 C5 C4 C3 -2(2) . . . . ?
N1 C5 C4 C3 175.2(11) 46_444 . . . ?
C4 C5 C6 C7 4(2) . . . . ?
N1 C5 C6 C7 -174.2(11) 46_444 . . . ?
C2 C7 C6 C5 -3.9(19) . . . . ?
C12 C11 C10 C9 -5.1(16) . . . . ?
C14 C11 C10 C9 177.2(10) . . . . ?
C9 C8 C13 C12 9(2) . . . . ?
N2 C8 C13 C12 -174.6(12) . . . . ?
C11 C12 C13 C8 -8(2) . . . . ?
C13 C8 C9 C10 -9(2) . . . . ?
N2 C8 C9 C10 174.6(12) . . . . ?
C11 C10 C9 C8 7(2) . . . . ?
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 -0.014 -0.020 -0.016 35862.8 541.0
