#------------------------------------------------------------------------------
#$Date: 2016-03-05 10:06:48 +0100 (Sat 05 de Mar de 2016) $
#$Revision: 177752 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/34/7223472.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_7223472
loop_
_publ_author_name
'McKellar, Scott C.'
'Sotelo, Jorge'
'Mowat, John P. S.'
'Wright, Paul A.'
'Moggach, Stephen A.'
_publ_section_title
;
 Perfluorocarbon liquid under pressure: a medium for gas delivery
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1273
_journal_paper_doi               10.1039/C5CE01989C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C12 H6 O6 Sc1. 0.56(CO2)'
_chemical_formula_sum            'C12.56 H6 O7.125 Sc'
_chemical_formula_weight         315.85
_chemical_name_common            Sc2BDC3
_chemical_name_systematic        catena-(tris(m4-Terephthalato)-di-scandium)
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             15-05-07
_audit_creation_method           CRYSTALS_ver_14.40
_audit_update_record
;
2015-06-09 deposited with the CCDC.
2015-12-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.047(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.7007(13)
_cell_length_b                   34.271(3)
_cell_length_c                   11.0753(12)
_cell_measurement_reflns_used    1348
_cell_measurement_temperature    293
_cell_measurement_theta_max      23
_cell_measurement_theta_min      3
_cell_volume                     3082.1(7)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'USER DEFINED STRUCTURE SOLUTION'
_diffrn_ambient_pressure         170000
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.517
_diffrn_measured_fraction_theta_max 0.466
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.093
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4125
_diffrn_reflns_theta_full        17.041
_diffrn_reflns_theta_max         22.722
_diffrn_reflns_theta_min         3.078
_diffrn_source                   'sealed X-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_platon_squeeze_details
;
The solvent region was treated by the van der Sluis and Spek method, accounting
for 99 e/cell. This corresponds to 4.5 molecules of carbon dioxide per unit cell
and F(000), M, mu, D and the formulae have been calculated on this assumption.
;
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9725
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         906
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.1632
_refine_ls_R_factor_gt           0.1213
_refine_ls_shift/su_max          0.0001928
_refine_ls_shift/su_mean         0.0000161
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.17P)² +*****P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3286
_refine_ls_wR_factor_gt          0.2927
_refine_ls_wR_factor_ref         0.3286
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              35
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                584
_reflns_number_total             972
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.44
_oxford_diffrn_Wilson_scale      54.14
_oxford_refine_ls_r_factor_ref   0.1632
_oxford_refine_ls_scale          0.2279(11)
_oxford_reflns_number_all        906
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_oxford_structure_analysis_title 'ST2111_0m in C2/c'
_cod_data_source_file            c5ce01989c2.cif
_cod_data_source_block           HPdata
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7223470--7223472.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C12.56 H6 O7.125 Sc1'
_cod_database_code               7223472
_iucr_refine_instruction_details_constraints
;
BLOCK SCALE X'S 
CONT SC(1, U'S) 
CONT SC(2, U'S) 
CONT O(1, U[ISO]) UNTIL C(12) 
END                                                                             
;
_iucr_refine_instruction_details_restraints
;
DIST   1.245,.01= O(1) TO C(1) 
DIST   1.236,.01= O(2) TO C(1) 
DIST   1.233,.01= O(3) TO C(5) 
DIST   1.242,.01= O(4) TO C(5) 
DIST   1.226,.01= O(5) TO C(9) 
DIST   1.252,.01= O(6) TO C(9) 
DIST   1.473,.01= C(1) TO C(2) 
DIST   1.347,.01= C(2) TO C(3) 
DIST   1.376,.01= C(2) TO C(4) 
DIST   1.363,.01= C(3) TO C(4,2,1,1) 
DIST   1.485,.01= C(5) TO C(6) 
DIST   1.376,.01= C(6) TO C(7) 
DIST   1.360,.01= C(6) TO C(8) 
DIST   1.363,.01= C(7) TO C(8,-1,1,2,1,1) 
DIST   1.481,.01= C(9) TO C(10) 
DIST   1.369,.01= C(10) TO C(11) 
DIST   1.350,.01= C(10) TO C(12) 
DIST   1.378,.01= C(11) TO C(12,-1,2,2,1,1) 
ANGL 124,1= O(2) TO C(1) TO O(1) 
ANGL 119,1= C(2) TO C(1) TO O(1) 
ANGL 117,1= C(2) TO C(1) TO O(2) 
ANGL 120,1= C(3) TO C(2) TO C(1) 
ANGL 121,1= C(4) TO C(2) TO C(1) 
ANGL 119,1= C(4) TO C(2) TO C(3) 
ANGL 120,1= C(4,2,1,1) TO C(3) TO C(2) 
ANGL 121,1= C(3,2,1,1) TO C(4) TO C(2) 
ANGL 124,1= O(4) TO C(5) TO O(3) 
ANGL 117,1= C(6) TO C(5) TO O(3) 
ANGL 119,1= C(6) TO C(5) TO O(4) 
ANGL 121,1= C(7) TO C(6) TO C(5) 
ANGL 121,1= C(8) TO C(6) TO C(5) 
ANGL 119,1= C(8) TO C(6) TO C(7) 
ANGL 121,1= C(8,-1,1,2,1,1) TO C(7) TO C(6) 
ANGL 121,1= C(7,-1,1,2,1,1) TO C(8) TO C(6) 
ANGL 124,1= O(6) TO C(9) TO O(5) 
ANGL 118,1= C(10) TO C(9) TO O(5) 
ANGL 117,1= C(10) TO C(9) TO O(6) 
ANGL 120,1= C(11) TO C(10) TO C(9) 
ANGL 120,1= C(12) TO C(10) TO C(9) 
ANGL 121,1= C(12) TO C(10) TO C(11) 
ANGL 120,1= C(12,-1,2,2,1,1) TO C(11) TO C(10) 
ANGL 120,1= C(11,-1,2,2,1,1) TO C(12) TO C(10) 
REM   DELU   START (DO NOT REMOVE THIS LINE) 
VIBR .0, 0.00200 = O(1) TO C(1) 
VIBR .0, 0.00200 = O(2) TO C(1) 
VIBR .0, 0.00200 = O(3) TO C(5) 
VIBR .0, 0.00200 = O(4) TO C(5) 
VIBR .0, 0.00200 = O(5) TO C(9) 
VIBR .0, 0.00200 = O(6) TO C(9) 
VIBR .0, 0.00200 = C(1) TO C(2) 
VIBR .0, 0.00500 = O(2) TO O(1) 
VIBR .0, 0.00500 = C(2) TO O(1) 
VIBR .0, 0.00500 = C(2) TO O(2) 
VIBR .0, 0.00200 = C(2) TO C(3) 
VIBR .0, 0.00200 = C(2) TO C(4) 
VIBR .0, 0.00500 = C(3) TO C(1) 
VIBR .0, 0.00500 = C(4) TO C(1) 
VIBR .0, 0.00500 = C(4) TO C(3) 
VIBR .0, 0.00200 = C(3) TO C(4,2,1,1) 
VIBR .0, 0.00500 = C(2) TO C(4,2,1,1) 
VIBR .0, 0.00500 = C(3,2,1,1) TO C(2) 
VIBR .0, 0.00200 = C(5) TO C(6) 
VIBR .0, 0.00500 = O(3) TO O(4) 
VIBR .0, 0.00500 = C(6) TO O(4) 
VIBR .0, 0.00500 = C(6) TO O(3) 
VIBR .0, 0.00200 = C(6) TO C(7) 
VIBR .0, 0.00200 = C(6) TO C(8) 
VIBR .0, 0.00500 = C(7) TO C(5) 
VIBR .0, 0.00500 = C(8) TO C(5) 
VIBR .0, 0.00500 = C(8) TO C(7) 
VIBR .0, 0.00200 = C(7) TO C(8,-1,1,2,1,1) 
VIBR .0, 0.00500 = C(8,-1,1,2,1,1) TO C(6) 
VIBR .0, 0.00500 = C(6) TO C(7,-1,1,2,1,1) 
VIBR .0, 0.00200 = C(9) TO C(10) 
VIBR .0, 0.00500 = O(5) TO O(6) 
VIBR .0, 0.00500 = C(10) TO O(6) 
VIBR .0, 0.00500 = C(10) TO O(5) 
VIBR .0, 0.00200 = C(10) TO C(11) 
VIBR .0, 0.00200 = C(10) TO C(12) 
VIBR .0, 0.00500 = C(11) TO C(9) 
VIBR .0, 0.00500 = C(12) TO C(9) 
VIBR .0, 0.00500 = C(12) TO C(11) 
VIBR .0, 0.00200 = C(11) TO C(12,-1,2,2,1,1) 
VIBR .0, 0.00500 = C(10) TO C(12,-1,2,2,1,1) 
VIBR .0, 0.00500 = C(10) TO C(11,-1,2,2,1,1) 
REM   DELU   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Sc1 Sc 1.0000 0.63397(12) 0.7500 0.0172 1.0000 Uani S T
Sc2 Sc 0.5000 0.61294(12) 0.7500 0.0214 1.0000 Uani S T
O1 O 0.7995(13) 0.6340(4) 0.5743(11) 0.043(2) 1.0000 Uiso D U
O2 O 0.5696(14) 0.6125(4) 0.5883(10) 0.043(2) 1.0000 Uiso D U
O3 O 1.1046(14) 0.5905(3) 0.6744(13) 0.049(2) 1.0000 Uiso D U
O4 O 1.3326(14) 0.5688(4) 0.6561(12) 0.048(2) 1.0000 Uiso D U
O5 O 1.1085(15) 0.6782(4) 0.6746(12) 0.053(3) 1.0000 Uiso D U
O6 O 1.3401(15) 0.6575(4) 0.6633(13) 0.055(3) 1.0000 Uiso D U
C1 C 0.6538(14) 0.6231(6) 0.5247(8) 0.042(2) 1.0000 Uiso D U
C2 C 0.5752(12) 0.6222(6) 0.3825(7) 0.042(2) 1.0000 Uiso D U
C3 C 0.6672(11) 0.6219(6) 0.3071(10) 0.042(3) 1.0000 Uiso D U
C4 C 0.4070(12) 0.6219(6) 0.3245(9) 0.042(2) 1.0000 Uiso D U
C5 C 1.1844(14) 0.5654(4) 0.6421(18) 0.049(2) 1.0000 Uiso D U
C6 C 1.0900(13) 0.5313(4) 0.5691(17) 0.049(2) 1.0000 Uiso D U
C7 C 0.9244(14) 0.5274(4) 0.5478(18) 0.050(3) 1.0000 Uiso D U
C8 C 1.1625(12) 0.5044(4) 0.5160(18) 0.050(3) 1.0000 Uiso D U
C9 C 1.2210(17) 0.6806(4) 0.6328(17) 0.054(3) 1.0000 Uiso D U
C10 C 1.2382(16) 0.7172(3) 0.5667(17) 0.055(3) 1.0000 Uiso D U
C11 C 1.1155(15) 0.7445(4) 0.5346(18) 0.056(3) 1.0000 Uiso D U
C12 C 1.3712(16) 0.7225(4) 0.5324(18) 0.056(3) 1.0000 Uiso D U
H31 H 0.7837 0.6218 0.3448 0.0504 1.0000 Uiso . .
H41 H 0.3414 0.6219 0.3770 0.0508 1.0000 Uiso . .
H71 H 0.8702 0.5467 0.5793 0.0599 1.0000 Uiso . .
H81 H 1.2724 0.5087 0.5202 0.0597 1.0000 Uiso . .
H111 H 1.0216 0.7406 0.5577 0.0678 1.0000 Uiso . .
H121 H 1.4554 0.7034 0.5545 0.0681 1.0000 Uiso . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sc1 0.020(3) 0.014(3) 0.016(2) 0.0000 0.005(2) 0.0000
Sc2 0.023(4) 0.010(3) 0.023(3) 0.0000 -0.002(2) 0.0000
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Sc 0.2519 0.3716 9.1890 9.0213 7.3679 0.5729 1.6409 136.1080 1.4680 51.3531
1.3329 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O5 5_756 Sc1 O1 5_756 88.5(5) yes
O5 5_756 Sc1 O3 5_756 91.9(6) yes
O1 5_756 Sc1 O3 5_756 88.0(5) yes
O5 5_756 Sc1 O1 . 91.4(5) yes
O1 5_756 Sc1 O1 . 179.9(7) yes
O3 5_756 Sc1 O1 . 92.1(5) yes
O5 5_756 Sc1 O3 . 179.5(4) yes
O1 5_756 Sc1 O3 . 92.1(5) yes
O3 5_756 Sc1 O3 . 88.1(8) yes
O1 . Sc1 O3 . 88.0(5) yes
O5 5_756 Sc1 O5 . 88.2(8) yes
O1 5_756 Sc1 O5 . 91.4(5) yes
O3 5_756 Sc1 O5 . 179.5(4) yes
O1 . Sc1 O5 . 88.5(5) yes
O3 . Sc1 O5 . 91.9(6) yes
O4 5_756 Sc2 O4 1_455 87.8(7) yes
O4 5_756 Sc2 O2 5_656 86.1(5) yes
O4 1_455 Sc2 O2 5_656 93.2(5) yes
O4 5_756 Sc2 O6 1_455 178.0(5) yes
O4 1_455 Sc2 O6 1_455 94.0(5) yes
O2 5_656 Sc2 O6 1_455 92.9(5) yes
O4 5_756 Sc2 O6 5_756 94.0(5) yes
O4 1_455 Sc2 O6 5_756 178.0(5) yes
O2 5_656 Sc2 O6 5_756 87.8(5) yes
O6 1_455 Sc2 O6 5_756 84.1(8) yes
O4 5_756 Sc2 O2 . 93.2(5) yes
O4 1_455 Sc2 O2 . 86.1(5) yes
O2 5_656 Sc2 O2 . 179.1(7) yes
O6 1_455 Sc2 O2 . 87.8(5) yes
O6 5_756 Sc2 O2 . 92.9(5) yes
Sc1 . O1 C1 . 141.8(8) yes
Sc2 . O2 C1 . 153.9(9) yes
Sc1 . O3 C5 . 172.2(10) yes
Sc2 1_655 O4 C5 . 129.2(7) yes
Sc1 . O5 C9 . 136.8(8) yes
Sc2 1_655 O6 C9 . 162.2(9) yes
O1 . C1 O2 . 123.6(7) yes
O1 . C1 C2 . 119.1(6) yes
O2 . C1 C2 . 117.3(6) yes
C1 . C2 C3 . 120.7(6) yes
C1 . C2 C4 . 120.6(6) yes
C3 . C2 C4 . 118.7(6) yes
C4 5_655 C3 C2 . 120.2(7) yes
C4 5_655 C3 H31 . 119.4 no
C2 . C3 H31 . 120.4 no
C2 . C4 C3 5_655 121.1(7) yes
C2 . C4 H41 . 119.2 no
C3 5_655 C4 H41 . 119.8 no
O4 . C5 O3 . 124.0(7) yes
O4 . C5 C6 . 119.1(6) yes
O3 . C5 C6 . 116.5(6) yes
C5 . C6 C7 . 120.5(6) yes
C5 . C6 C8 . 120.9(6) yes
C7 . C6 C8 . 118.5(6) yes
C6 . C7 C8 2_766 121.0(7) yes
C6 . C7 H71 . 119.7 no
C8 2_766 C7 H71 . 119.2 no
C7 2_766 C8 C6 . 120.3(7) yes
C7 2_766 C8 H81 . 120.4 no
C6 . C8 H81 . 119.2 no
O6 . C9 O5 . 123.5(7) yes
O6 . C9 C10 . 116.5(7) yes
O5 . C9 C10 . 118.6(7) yes
C9 . C10 C11 . 119.8(7) yes
C9 . C10 C12 . 119.9(6) yes
C11 . C10 C12 . 120.1(6) yes
C12 4_766 C11 C10 . 119.5(7) yes
C12 4_766 C11 H111 . 120.3 no
C10 . C11 H111 . 120.2 no
C11 4_766 C12 C10 . 120.4(7) yes
C11 4_766 C12 H121 . 119.9 no
C10 . C12 H121 . 119.7 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sc1 O5 5_756 2.110(13) yes
Sc1 O1 5_756 2.095(10) yes
Sc1 O3 5_756 2.072(12) yes
Sc1 O1 . 2.095(10) yes
Sc1 O3 . 2.072(12) yes
Sc1 O5 . 2.110(13) yes
Sc2 O4 5_756 2.098(11) yes
Sc2 O4 1_455 2.098(11) yes
Sc2 O2 5_656 2.086(12) yes
Sc2 O6 1_455 2.057(11) yes
Sc2 O6 5_756 2.057(11) yes
Sc2 O2 . 2.086(12) yes
O1 C1 . 1.245(8) yes
O2 C1 . 1.240(9) yes
O3 C5 . 1.238(9) yes
O4 C5 . 1.248(8) yes
O5 C9 . 1.226(9) yes
O6 C9 . 1.251(8) yes
C1 C2 . 1.474(8) yes
C2 C3 . 1.348(9) yes
C2 C4 . 1.371(9) yes
C3 C4 5_655 1.365(9) yes
C3 H31 . 0.948 no
C4 H41 . 0.950 no
C5 C6 . 1.489(8) yes
C6 C7 . 1.380(9) yes
C6 C8 . 1.363(9) yes
C7 C8 2_766 1.369(9) yes
C7 H71 . 0.949 no
C8 H81 . 0.952 no
C9 C10 . 1.485(8) yes
C10 C11 . 1.367(9) yes
C10 C12 . 1.353(9) yes
C11 C12 4_766 1.382(9) yes
C11 H111 . 0.949 no
C12 H121 . 0.945 no
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 -0.339 0.038 0.110 1055 99 ' '
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
2 24 3 x
0 2 2 x
3 33 2 x
0 8 2 x
-1 3 2 x
-3 13 2 x
-1 13 2 x
1 11 4 x
7 13 0 x
1 9 4 x
-1 5 2 x
-3 17 1 x
-2 32 1 x
-2 16 6 x
-1 1 9 x
-5 21 1 x
2 18 6 x
-4 24 4 x
1 3 6 x
0 0 4 x
-1 23 1 x
2 20 4 x
0 8 0 x
3 23 5 x
4 16 3 x
-3 35 1 x
3 35 0 x
-6 18 6 x
1 11 0 x
3 25 6 x
0 8 1 x
-1 17 7 x
-1 21 3 x
-2 4 8 x
0 0 10 x
0 2 11 x
0 14 7 x
4 2 5 x
-2 4 6 x
-2 8 8 x
3 23 6 x
-6 18 4 x
-3 9 9 x
-5 17 4 x
3 31 2 x
-7 23 6 x
1 7 0 x
-1 15 3 x
0 0 6 x
0 10 0 x
1 15 2 x
2 24 4 x
1 19 1 x
2 26 2 x
-3 15 5 x
-5 19 5 x
0 2 7 x
