#------------------------------------------------------------------------------
#$Date: 2025-11-29 19:41:51 +0100 (Sat 29 de Nov de 2025) $
#$Revision: 303663 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/60/1576035.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_1576035
loop_
_publ_author_name
'Ortín-Rubio, Borja'
'Yang, Yunhui'
'Borrego-Marin, Emilio'
'Rostoll-Berenguer, Jaume'
'Vila, Carlos'
'Juanhuix, Judith'
'Imaz, Inhar'
'Navarro, Jorge A. R.'
'Maspoch, Daniel'
_publ_section_title
;
 Linker desymmetrisation unlocks new topologies, defective clusters, and
 catalytic activity in zirconium- and rare-earth metal-organic frameworks.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              21600
_journal_page_last               21613
_journal_paper_doi               10.1039/d5sc05365j
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C147 H48 O47 Y9'
_chemical_formula_weight         3365.96
_space_group_crystal_system      hexagonal
_space_group_IT_number           187
_space_group_name_Hall           'P -6 2'
_space_group_name_H-M_alt        'P -6 m 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-07-16 deposited with the CCDC.	2025-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   22.3625(4)
_cell_length_b                   22.3625(4)
_cell_length_c                   24.3563(12)
_cell_measurement_reflns_used    136392
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.860
_cell_measurement_theta_min      0.972
_cell_volume                     10548.3(6)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'pilatus DECTRIS 6M'
_diffrn_measurement_method       ' phi scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82653
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            136392
_diffrn_reflns_point_group_measured_fraction_full 0.523
_diffrn_reflns_point_group_measured_fraction_max 0.499
_diffrn_reflns_theta_full        29.730
_diffrn_reflns_theta_max         33.860
_diffrn_reflns_theta_min         0.972
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    0.530
_exptl_crystal_description       block
_exptl_crystal_F_000             1657
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         3.393
_refine_diff_density_min         -1.523
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.17(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.394
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         4959
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.393
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.1224
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3014
_refine_ls_wR_factor_ref         0.3105
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                4187
_reflns_number_total             4959
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc05365j3.cif
_cod_data_source_block           shelx_CCDC4
_cod_depositor_comments
'Adding full bibliography for 1576030--1576035.cif.'
_cod_database_code               1576035
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.983
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -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_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
Y001 Y 0.44740(4) 0.72370(2) 0.91992(4) 0.0742(3) Uani 1 2 d S T P . .
O04 O 0.5340(2) 0.76702(11) 1.000000 0.0322(8) Uiso 1 4 d S . P . .
O05 O 0.333333 0.666667 0.9440(3) 0.0402(11) Uani 1 6 d S T P . .
O06 O 0.4582(2) 0.6733(3) 1.000000 0.0643(11) Uani 1 2 d S T P . .
O008 O 0.5369(3) 0.7078(3) 0.8972(3) 0.0953(11) Uani 1 1 d . U . . .
O009 O 0.5268(3) 0.6103(3) 0.9423(3) 0.0953(11) Uani 1 1 d . U . . .
O00B O 0.4202(11) 0.7101(6) 0.8319(4) 0.170(5) Uani 1 2 d S T P . .
C00C C 0.8450(4) 0.6900(7) 0.8189(4) 0.101(3) Uiso 1 2 d DS . P . .
C00D C 0.5547(4) 0.6638(5) 0.9077(3) 0.0912(18) Uani 1 1 d . U . . .
C00F C 0.6469(3) 0.6325(3) 0.8924(2) 0.1088(13) Uani 1 1 d G U . . .
H00F H 0.627459 0.599286 0.919857 0.131 Uiso 1 1 calc R U . . .
C00H C 0.7051(3) 0.6417(3) 0.8644(2) 0.1088(13) Uani 1 1 d G U . . .
H00H H 0.724615 0.614662 0.873212 0.131 Uiso 1 1 calc R U . . .
C00E C 0.7342(3) 0.6913(4) 0.8234(2) 0.1088(13) Uani 1 1 d G U . . .
C00L C 0.7050(3) 0.7317(3) 0.8103(2) 0.1088(13) Uani 1 1 d G U . . .
H00L H 0.724454 0.764891 0.782805 0.131 Uiso 1 1 calc R U . . .
C00G C 0.6468(3) 0.7225(4) 0.8382(2) 0.1088(13) Uani 1 1 d G U . . .
H00G H 0.627298 0.749517 0.829450 0.131 Uiso 1 1 calc R U . . .
C00A C 0.6177(3) 0.6729(4) 0.8793(2) 0.1088(13) Uani 1 1 d G U . . .
C00I C 0.7980(8) 0.7063(8) 0.7372(4) 0.1310(18) Uiso 1 1 d D . . . .
C00J C 0.7955(8) 0.6959(7) 0.7919(4) 0.1310(18) Uiso 1 1 d D . . . .
C00O C 0.8559(5) 0.7117(9) 0.7088(7) 0.1310(18) Uiso 1 2 d S . P . .
C00P C 0.8683(5) 0.7366(9) 0.6461(7) 0.1310(18) Uiso 1 2 d DS . P . .
C21 C 0.8260(8) 0.7497(14) 0.6184(7) 0.1310(18) Uiso 0.5 1 d D . P . .
C33 C 0.8302(11) 0.7463(11) 0.5573(8) 0.1310(18) Uiso 0.5 1 d D . P . .
C38 C 0.8759(9) 0.7519(18) 0.5266(4) 0.1310(18) Uiso 0.5 2 d DS . P . .
C90 C 0.7745(14) 0.7350(15) 0.5264(4) 0.1310(18) Uiso 0.5 1 d D . P . .
O1 O 0.39156(7) 0.78313(13) 0.91977(8) 0.0202(5) Uiso 1 2 d S . P . .
Y1 Y 0.43429(3) 0.56571(3) 1.000000 0.0811(4) Uani 1 4 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0023 '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'
O O 0.0152 0.0085 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -1.7297 0.6665 '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
O00B Y001 O1 83.3(3) . 3_565 ?
O00B Y001 O1 83.3(3) . . ?
O1 Y001 O1 122.06(12) 3_565 . ?
O00B Y001 O008 86.9(5) . 9_565 ?
O1 Y001 O008 153.17(15) 3_565 9_565 ?
O1 Y001 O008 81.20(15) . 9_565 ?
O00B Y001 O008 86.9(5) . . ?
O1 Y001 O008 81.20(15) 3_565 . ?
O1 Y001 O008 153.16(15) . . ?
O008 Y001 O008 73.4(3) 9_565 . ?
O00B Y001 O05 91.1(6) . . ?
O1 Y001 O05 62.12(6) 3_565 . ?
O1 Y001 O05 62.11(6) . . ?
O008 Y001 O05 143.22(13) 9_565 . ?
O008 Y001 O05 143.22(14) . . ?
O00B Y001 O06 146.74(17) . 9_565 ?
O1 Y001 O06 120.98(11) 3_565 9_565 ?
O1 Y001 O06 64.88(14) . 9_565 ?
O008 Y001 O06 79.33(19) 9_565 9_565 ?
O008 Y001 O06 117.1(2) . 9_565 ?
O05 Y001 O06 82.64(17) . 9_565 ?
O00B Y001 O06 146.74(17) . . ?
O1 Y001 O06 64.88(15) 3_565 . ?
O1 Y001 O06 120.98(11) . . ?
O008 Y001 O06 117.1(2) 9_565 . ?
O008 Y001 O06 79.33(19) . . ?
O05 Y001 O06 82.64(17) . . ?
O06 Y001 O06 64.9(2) 9_565 . ?
O00B Y001 O04 153.1(6) . . ?
O1 Y001 O04 108.48(7) 3_565 . ?
O1 Y001 O04 108.49(7) . . ?
O008 Y001 O04 71.74(19) 9_565 . ?
O008 Y001 O04 71.74(19) . . ?
O05 Y001 O04 115.82(17) . . ?
O06 Y001 O04 45.98(14) 9_565 . ?
O06 Y001 O04 45.98(15) . . ?
O00B Y001 Y001 78.1(5) . 3_565 ?
O1 Y001 Y001 31.03(6) 3_565 3_565 ?
O1 Y001 Y001 91.03(6) . 3_565 ?
O008 Y001 Y001 163.81(17) 9_565 3_565 ?
O008 Y001 Y001 111.28(14) . 3_565 ?
O05 Y001 Y001 33.18(6) . 3_565 ?
O06 Y001 Y001 110.28(10) 9_565 3_565 ?
O06 Y001 Y001 79.04(14) . 3_565 ?
O04 Y001 Y001 124.39(6) . 3_565 ?
O00B Y001 Y001 78.1(5) . 2_665 ?
O1 Y001 Y001 91.03(6) 3_565 2_665 ?
O1 Y001 Y001 31.03(6) . 2_665 ?
O008 Y001 Y001 111.28(14) 9_565 2_665 ?
O008 Y001 Y001 163.81(17) . 2_665 ?
O05 Y001 Y001 33.18(6) . 2_665 ?
O06 Y001 Y001 79.04(13) 9_565 2_665 ?
O06 Y001 Y001 110.28(10) . 2_665 ?
O04 Y001 Y001 124.39(6) . 2_665 ?
Y001 Y001 Y001 60.0 3_565 2_665 ?
O00B Y001 Y001 166.2(6) . 4_557 ?
O1 Y001 Y001 90.09(6) 3_565 4_557 ?
O1 Y001 Y001 90.09(6) . 4_557 ?
O008 Y001 Y001 104.11(18) 9_565 4_557 ?
O008 Y001 Y001 104.11(18) . 4_557 ?
O05 Y001 Y001 75.12(15) . 4_557 ?
O06 Y001 Y001 32.98(11) 9_565 4_557 ?
O06 Y001 Y001 32.98(11) . 4_557 ?
O04 Y001 Y001 40.70(8) . 4_557 ?
Y001 Y001 Y001 90.0 3_565 4_557 ?
Y001 Y001 Y001 90.0 2_665 4_557 ?
Y001 O04 Y001 98.59(15) . 4_557 ?
Y001 O05 Y001 113.65(12) 2_665 3_565 ?
Y001 O05 Y001 113.64(12) 2_665 . ?
Y001 O05 Y001 113.64(12) 3_565 . ?
Y1 O06 Y001 120.36(14) . 4_557 ?
Y1 O06 Y001 120.36(14) . . ?
Y001 O06 Y001 114.0(2) 4_557 . ?
C00D O008 Y001 136.2(5) . . ?
C00D O009 Y1 134.2(4) . . ?
C00J C00C C00J 120.7(11) 8_655 . ?
O008 C00D O009 129.7(6) . . ?
O008 C00D C00A 116.6(7) . . ?
O009 C00D C00A 113.7(6) . . ?
C00H C00F C00A 120.0 . . ?
C00H C00F H00F 120.0 . . ?
C00A C00F H00F 120.0 . . ?
C00E C00H C00F 120.0 . . ?
C00E C00H H00H 120.0 . . ?
C00F C00H H00H 120.0 . . ?
C00H C00E C00L 120.0 . . ?
C00H C00E C00J 117.4(5) . . ?
C00L C00E C00J 122.5(5) . . ?
C00G C00L C00E 120.0 . . ?
C00G C00L H00L 120.0 . . ?
C00E C00L H00L 120.0 . . ?
C00L C00G C00A 120.0 . . ?
C00L C00G H00G 120.0 . . ?
C00A C00G H00G 120.0 . . ?
C00G C00A C00F 120.0 . . ?
C00G C00A C00D 118.4(5) . . ?
C00F C00A C00D 121.6(5) . . ?
C00J C00I C00O 117.0(13) . . ?
C00C C00J C00I 122.2(12) . . ?
C00C C00J C00E 120.0(7) . . ?
C00I C00J C00E 117.7(12) . . ?
C00I C00O C00I 120.9(14) 8_655 . ?
C00I C00O C00P 119.2(7) 8_655 . ?
C00I C00O C00P 119.2(7) . . ?
C21 C00P C21 113.1(17) . 8_655 ?
C21 C00P C00O 123.4(9) . . ?
C21 C00P C00O 123.4(9) 8_655 . ?
C00P C21 C33 115.5(13) . . ?
C38 C33 C90 108.8(17) . . ?
C38 C33 C21 132.5(18) . . ?
C90 C33 C21 118.8(16) . . ?
C38 C33 C33 38.2(10) . 8_655 ?
C90 C33 C33 145.0(11) . 8_655 ?
C21 C33 C33 95.1(10) . 8_655 ?
C33 C38 C33 104(2) 8_655 . ?
C33 C38 C38 127.7(10) 8_655 11_656 ?
C33 C38 C38 127.7(10) . 11_656 ?
C90 C90 C33 123.4(11) 4_556 . ?
Y001 O1 Y001 117.94(12) 2_665 . ?
Y001 O1 Y1 109.39(6) 2_665 2_665 ?
Y001 O1 Y1 109.39(6) . 2_665 ?
O06 Y1 O06 84.5(2) . 7_665 ?
O06 Y1 O009 81.34(17) . 4_557 ?
O06 Y1 O009 138.96(18) 7_665 4_557 ?
O06 Y1 O009 138.96(18) . 7_665 ?
O06 Y1 O009 81.34(17) 7_665 7_665 ?
O009 Y1 O009 131.9(3) 4_557 7_665 ?
O06 Y1 O009 138.96(18) . 10_667 ?
O06 Y1 O009 81.34(17) 7_665 10_667 ?
O009 Y1 O009 84.6(3) 4_557 10_667 ?
O009 Y1 O009 76.2(4) 7_665 10_667 ?
O06 Y1 O009 81.34(17) . . ?
O06 Y1 O009 138.96(18) 7_665 . ?
O009 Y1 O009 76.2(4) 4_557 . ?
O009 Y1 O009 84.6(3) 7_665 . ?
O009 Y1 O009 131.9(3) 10_667 . ?
O06 Y1 O1 61.41(7) . 6_567 ?
O06 Y1 O1 61.41(7) 7_665 6_567 ?
O009 Y1 O1 78.03(17) 4_557 6_567 ?
O009 Y1 O1 137.26(16) 7_665 6_567 ?
O009 Y1 O1 78.03(17) 10_667 6_567 ?
O009 Y1 O1 137.26(16) . 6_567 ?
O06 Y1 O1 61.41(7) . 3_565 ?
O06 Y1 O1 61.41(7) 7_665 3_565 ?
O009 Y1 O1 137.26(16) 4_557 3_565 ?
O009 Y1 O1 78.03(17) 7_665 3_565 ?
O009 Y1 O1 137.26(16) 10_667 3_565 ?
O009 Y1 O1 78.03(17) . 3_565 ?
O1 Y1 O1 99.47(11) 6_567 3_565 ?
O06 Y1 Y001 30.82(3) . 4_557 ?
O06 Y1 Y001 78.34(10) 7_665 4_557 ?
O009 Y1 Y001 69.88(14) 4_557 4_557 ?
O009 Y1 Y001 158.16(14) 7_665 4_557 ?
O009 Y1 Y001 108.27(18) 10_667 4_557 ?
O009 Y1 Y001 105.71(15) . 4_557 ?
O1 Y1 Y001 32.53(3) 6_567 4_557 ?
O1 Y1 Y001 85.23(5) 3_565 4_557 ?
O06 Y1 Y001 78.34(10) . 3_565 ?
O06 Y1 Y001 30.82(3) 7_665 3_565 ?
O009 Y1 Y001 158.16(14) 4_557 3_565 ?
O009 Y1 Y001 69.88(14) 7_665 3_565 ?
O009 Y1 Y001 105.71(15) 10_667 3_565 ?
O009 Y1 Y001 108.27(18) . 3_565 ?
O1 Y1 Y001 85.24(5) 6_567 3_565 ?
O1 Y1 Y001 32.53(3) 3_565 3_565 ?
Y001 Y1 Y001 88.47(3) 4_557 3_565 ?
O06 Y1 Y001 78.34(10) . 6_567 ?
O06 Y1 Y001 30.82(3) 7_665 6_567 ?
O009 Y1 Y001 108.27(18) 4_557 6_567 ?
O009 Y1 Y001 105.71(15) 7_665 6_567 ?
O009 Y1 Y001 69.88(14) 10_667 6_567 ?
O009 Y1 Y001 158.16(14) . 6_567 ?
O1 Y1 Y001 32.53(3) 6_567 6_567 ?
O1 Y1 Y001 85.24(5) 3_565 6_567 ?
Y001 Y1 Y001 58.48(3) 4_557 6_567 ?
Y001 Y1 Y001 59.74(3) 3_565 6_567 ?
O06 Y1 Y001 30.82(3) . . ?
O06 Y1 Y001 78.34(10) 7_665 . ?
O009 Y1 Y001 105.71(15) 4_557 . ?
O009 Y1 Y001 108.27(18) 7_665 . ?
O009 Y1 Y001 158.16(14) 10_667 . ?
O009 Y1 Y001 69.88(14) . . ?
O1 Y1 Y001 85.23(5) 6_567 . ?
O1 Y1 Y001 32.53(3) 3_565 . ?
Y001 Y1 Y001 59.74(3) 4_557 . ?
Y001 Y1 Y001 58.48(3) 3_565 . ?
Y001 Y1 Y001 88.47(3) 6_567 . ?
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
Y001 O00B 2.207(11) . ?
Y001 O1 2.2326(14) 3_565 ?
Y001 O1 2.2326(13) . ?
Y001 O008 2.268(5) 9_565 ?
Y001 O008 2.268(5) . ?
Y001 O05 2.2858(17) . ?
Y001 O06 2.325(3) 9_565 ?
Y001 O06 2.325(3) . ?
Y001 O04 2.573(3) . ?
Y001 Y001 3.8262(12) 3_565 ?
Y001 Y001 3.8262(12) 2_665 ?
Y001 Y001 3.9009(19) 4_557 ?
O06 Y1 2.188(6) . ?
O008 C00D 1.260(10) . ?
O009 C00D 1.337(11) . ?
O009 Y1 2.278(5) . ?
C00C C00J 1.350(14) 8_655 ?
C00C C00J 1.350(14) . ?
C00D C00A 1.489(7) . ?
C00F C00H 1.3900 . ?
C00F C00A 1.3900 . ?
C00F H00F 0.9300 . ?
C00H C00E 1.3900 . ?
C00H H00H 0.9300 . ?
C00E C00L 1.3900 . ?
C00E C00J 1.530(14) . ?
C00L C00G 1.3900 . ?
C00L H00L 0.9300 . ?
C00G C00A 1.3900 . ?
C00G H00G 0.9300 . ?
C00I C00J 1.348(11) . ?
C00I C00O 1.419(16) . ?
C00O C00P 1.60(2) . ?
C00P C21 1.310(13) . ?
C00P C21 1.310(13) 8_655 ?
C21 C33 1.496(17) . ?
C33 C38 1.22(2) . ?
C33 C90 1.367(18) . ?
C33 C33 1.92(5) 8_655 ?
C38 C38 1.29(2) 11_656 ?
C90 C90 1.285(19) 4_556 ?
O1 Y1 2.561(2) 2_665 ?
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
Y001 O008 C00D O009 -6.6(16) . . . . ?
Y001 O008 C00D C00A 175.8(6) . . . . ?
Y1 O009 C00D O008 1.0(16) . . . . ?
Y1 O009 C00D C00A 178.6(6) . . . . ?
C00A C00F C00H C00E 0.0 . . . . ?
C00F C00H C00E C00L 0.0 . . . . ?
C00F C00H C00E C00J -176.4(8) . . . . ?
C00H C00E C00L C00G 0.0 . . . . ?
C00J C00E C00L C00G 176.2(8) . . . . ?
C00E C00L C00G C00A 0.0 . . . . ?
C00L C00G C00A C00F 0.0 . . . . ?
C00L C00G C00A C00D -179.0(7) . . . . ?
C00H C00F C00A C00G 0.0 . . . . ?
C00H C00F C00A C00D 179.0(7) . . . . ?
O008 C00D C00A C00G -8.6(10) . . . . ?
O009 C00D C00A C00G 173.4(6) . . . . ?
O008 C00D C00A C00F 172.3(6) . . . . ?
O009 C00D C00A C00F -5.6(10) . . . . ?
C00J C00C C00J C00I 1(2) 8_655 . . . ?
C00J C00C C00J C00E -178.1(8) 8_655 . . . ?
C00O C00I C00J C00C -0.8(18) . . . . ?
C00O C00I C00J C00E 178.8(13) . . . . ?
C00H C00E C00J C00C -41.0(14) . . . . ?
C00L C00E C00J C00C 142.7(11) . . . . ?
C00H C00E C00J C00I 139.4(10) . . . . ?
C00L C00E C00J C00I -36.9(14) . . . . ?
C00J C00I C00O C00I 0(2) . . . 8_655 ?
C00J C00I C00O C00P -169.8(14) . . . . ?
C00I C00O C00P C21 -173(2) 8_655 . . . ?
C00I C00O C00P C21 -3(2) . . . . ?
C00I C00O C00P C21 3(2) 8_655 . . 8_655 ?
C00I C00O C00P C21 173(2) . . . 8_655 ?
C21 C00P C21 C33 26(3) 8_655 . . . ?
C00O C00P C21 C33 -158.0(17) . . . . ?
C00P C21 C33 C38 -23(3) . . . . ?
C00P C21 C33 C90 157(2) . . . . ?
C00P C21 C33 C33 -13.9(19) . . . 8_655 ?
C90 C33 C38 C33 -166(2) . . . 8_655 ?
C21 C33 C38 C33 15(4) . . . 8_655 ?
C90 C33 C38 C38 4(2) . . . 11_656 ?
C21 C33 C38 C38 -175.8(15) . . . 11_656 ?
C33 C33 C38 C38 170(3) 8_655 . . 11_656 ?
C38 C33 C90 C90 -4(2) . . . 4_556 ?
C21 C33 C90 C90 176.1(13) . . . 4_556 ?
C33 C33 C90 C90 -20(3) 8_655 . . 4_556 ?
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 -0.023 -0.019 -0.005 7898 2715 ' '
