#------------------------------------------------------------------------------
#$Date: 2016-04-05 19:51:20 +0300 (Tue, 05 Apr 2016) $
#$Revision: 181695 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/84/7038404.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_7038404
loop_
_publ_author_name
'Liu, Jin-Xiu'
'Zeng, Xian-Chong'
'Zhang, Lei'
'Zhang, Jian'
_publ_section_title
;
 A new cadmium-doped titanium-oxo cluster with stable photocatalytic H2
 evolution properties.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4501
_journal_page_last               4503
_journal_paper_doi               10.1039/c6dt00333h
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C66 H102 Cd2 O30 Ti4'
_chemical_formula_sum            'C66 H122 Cd2 O30 Ti4'
_chemical_formula_weight         1812.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-21 deposited with the CCDC.
2016-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                111.384(2)
_cell_angle_beta                 114.4280(10)
_cell_angle_gamma                98.357(4)
_cell_formula_units_Z            1
_cell_length_a                   14.1591(19)
_cell_length_b                   14.3016(19)
_cell_length_c                   15.0587(19)
_cell_measurement_reflns_used    6384
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5086
_cell_measurement_theta_min      3.1930
_cell_volume                     2422.4(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  Rigaku
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0754
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24844
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.8549
_exptl_absorpt_correction_T_min  0.7378
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.489
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         10884
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1622P)²+2.4737P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2596
_refine_ls_wR_factor_ref         0.2679
_reflns_number_gt                8226
_reflns_number_total             10884
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00333h2.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI SCAN' changed to
'multi-scan' 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 7038404.cif.
;
_cod_database_code               7038404
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cd1 Cd 0.67487(3) 0.77172(3) 0.36911(3) 0.04557(18) Uani 1 1 d .
Ti2 Ti 0.45293(7) 0.64621(7) 0.09272(7) 0.0396(2) Uani 1 1 d .
Ti1 Ti 0.32985(7) 0.45046(8) -0.17052(7) 0.0433(3) Uani 1 1 d .
O1 O 0.4400(3) 0.5695(3) -0.0374(3) 0.0377(7) Uani 1 1 d .
O2 O 0.4135(3) 0.3674(3) -0.1836(3) 0.0408(7) Uani 1 1 d .
O3 O 0.6833(5) 0.6362(4) 0.4160(4) 0.0716(14) Uani 1 1 d .
O4 O 0.5298(4) 0.7889(3) 0.1260(3) 0.0588(11) Uani 1 1 d .
O5 O 0.3652(4) 0.5186(4) 0.0867(4) 0.0594(11) Uani 1 1 d .
O6 O 0.6457(5) 0.8923(4) 0.3068(4) 0.0716(14) Uani 1 1 d .
O7 O 0.2870(4) 0.3871(4) -0.0852(4) 0.0632(12) Uani 1 1 d .
O8 O 0.4321(4) 0.7242(4) 0.2254(4) 0.0615(11) Uani 1 1 d .
O9 O 0.3438(4) 0.5040(4) -0.2688(3) 0.0646(12) Uani 1 1 d .
O11 O 0.2248(4) 0.5383(5) -0.1608(4) 0.090(2) Uani 1 1 d .
O12 O 0.5336(5) 0.7730(6) 0.4013(5) 0.092(2) Uani 1 1 d .
O13 O 0.8465(5) 0.8268(4) 0.4049(6) 0.0902(19) Uani 1 1 d .
O14 O 0.7720(6) 0.8791(5) 0.5674(4) 0.0933(19) Uani 1 1 d .
O15 O 0.1874(4) 0.3406(4) -0.3001(4) 0.0730(14) Uani 1 1 d .
O16 O 0.3074(4) 0.6697(4) 0.0124(4) 0.0756(16) Uani 1 1 d .
C1 C 0.1393(13) 0.6699(13) -0.1248(10) 0.176(6) Uani 1 1 d U
C3 C 0.7492(14) 0.8751(8) 0.6349(7) 0.116(5) Uani 1 1 d .
C4 C 0.5794(11) 0.9788(6) 0.1961(7) 0.116(4) Uani 1 1 d DU
C5A C 0.8476(10) 0.9192(8) 0.7572(6) 0.101(3) Uani 1 1 d .
H5AA H 0.9162 0.9493 0.7627 0.152 Uiso 1 1 calc R
H5AB H 0.8505 0.8616 0.7754 0.152 Uiso 1 1 calc R
H5AC H 0.8357 0.9735 0.8076 0.152 Uiso 1 1 calc R
C6 C 1.0014(6) 0.7784(9) 0.4053(9) 0.106(4) Uani 1 1 d .
C7 C 0.6503(8) 0.8350(11) 0.6134(7) 0.099(3) Uani 1 1 d .
H7A H 0.5989 0.8120 0.5371 0.148 Uiso 1 1 calc R
H7B H 0.6335 0.8883 0.6595 0.148 Uiso 1 1 calc R
H7C H 0.6446 0.7748 0.6276 0.148 Uiso 1 1 calc R
C8 C 0.3458(7) 0.7643(8) 0.3343(7) 0.082(2) Uani 1 1 d DU
C9 C 0.6738(7) 0.5441(5) 0.3682(5) 0.0637(17) Uani 1 1 d .
C10 C 0.5877(6) 0.8800(5) 0.2133(5) 0.0601(16) Uani 1 1 d .
C11 C 0.2334(6) 0.6245(6) -0.0880(5) 0.074(2) Uani 1 1 d .
C12 C 0.8773(5) 0.7560(6) 0.3678(5) 0.0632(17) Uani 1 1 d .
C13 C 0.3112(5) 0.4212(6) 0.0122(6) 0.0609(16) Uani 1 1 d .
C14 C 0.4449(5) 0.7519(5) 0.3202(5) 0.0551(14) Uani 1 1 d .
C16 C 0.4584(15) 0.9454(15) 0.1042(17) 0.223(9) Uani 1 1 d DU
H16A H 0.4451 0.8899 0.0361 0.335 Uiso 1 1 calc R
H16B H 0.4463 1.0063 0.0947 0.335 Uiso 1 1 calc R
H16C H 0.4087 0.9194 0.1250 0.335 Uiso 1 1 calc R
C17 C 0.626(3) 0.983(2) 0.124(3) 0.343(18) Uani 1 1 d DU
H17A H 0.7044 0.9999 0.1646 0.515 Uiso 1 1 calc R
H17B H 0.6102 1.0370 0.1032 0.515 Uiso 1 1 calc R
H17C H 0.5925 0.9146 0.0596 0.515 Uiso 1 1 calc R
C19 C 0.801(3) 0.5074(17) 0.501(2) 0.35(3) Uani 1 1 d .
H19A H 0.8379 0.4901 0.4595 0.532 Uiso 1 1 calc R
H19B H 0.8118 0.4699 0.5438 0.532 Uiso 1 1 calc R
H19C H 0.8306 0.5832 0.5494 0.532 Uiso 1 1 calc R
C21 C 0.0324(17) 0.585(3) -0.158(3) 0.324(18) Uani 1 1 d U
H21A H -0.0291 0.6089 -0.1825 0.485 Uiso 1 1 calc R
H21B H 0.0416 0.5759 -0.0951 0.485 Uiso 1 1 calc R
H21C H 0.0185 0.5181 -0.2165 0.485 Uiso 1 1 calc R
C23 C 0.601(3) 1.0686(12) 0.3021(14) 0.343(19) Uani 1 1 d DU
H23A H 0.6760 1.0906 0.3590 0.514 Uiso 1 1 calc R
H23B H 0.5518 1.0440 0.3244 0.514 Uiso 1 1 calc R
H23C H 0.5875 1.1282 0.2903 0.514 Uiso 1 1 calc R
C24 C 1.0044(15) 0.717(2) 0.295(2) 0.34(2) Uani 1 1 d .
H24A H 0.9689 0.6416 0.2634 0.509 Uiso 1 1 calc R
H24B H 1.0798 0.7324 0.3116 0.509 Uiso 1 1 calc R
H24C H 0.9661 0.7412 0.2428 0.509 Uiso 1 1 calc R
C26 C 1.0432(10) 0.7301(19) 0.474(3) 0.287(19) Uani 1 1 d .
H26A H 1.0400 0.7647 0.5404 0.430 Uiso 1 1 calc R
H26B H 1.1185 0.7377 0.4937 0.430 Uiso 1 1 calc R
H26C H 0.9991 0.6554 0.4354 0.430 Uiso 1 1 calc R
C27 C 0.3618(16) 0.765(3) 0.4386(17) 0.264(12) Uani 1 1 d DU
H27A H 0.4357 0.8106 0.4977 0.396 Uiso 1 1 calc R
H27B H 0.3504 0.6933 0.4294 0.396 Uiso 1 1 calc R
H27C H 0.3096 0.7907 0.4559 0.396 Uiso 1 1 calc R
C28 C 0.653(4) 0.511(2) 0.509(3) 0.34(2) Uani 1 1 d .
H28A H 0.6639 0.4686 0.5466 0.509 Uiso 1 1 calc R
H28B H 0.5764 0.5016 0.4706 0.509 Uiso 1 1 calc R
H28C H 0.6954 0.5852 0.5615 0.509 Uiso 1 1 calc R
C29 C 0.3654(19) 0.8834(13) 0.372(3) 0.255(12) Uani 1 1 d DU
H29A H 0.4327 0.9248 0.4418 0.383 Uiso 1 1 calc R
H29B H 0.3045 0.8993 0.3789 0.383 Uiso 1 1 calc R
H29C H 0.3712 0.9010 0.3180 0.383 Uiso 1 1 calc R
C30 C 0.1069(19) 0.658(2) -0.2361(12) 0.232(14) Uani 1 1 d .
H30A H 0.1639 0.7079 -0.2315 0.349 Uiso 1 1 calc R
H30B H 0.0389 0.6710 -0.2654 0.349 Uiso 1 1 calc R
H30C H 0.0968 0.5860 -0.2839 0.349 Uiso 1 1 calc R
C31 C 0.2405(10) 0.688(2) 0.2262(14) 0.288(15) Uani 1 1 d DU
H31A H 0.1777 0.6950 0.2345 0.432 Uiso 1 1 calc R
H31B H 0.2392 0.6161 0.2059 0.432 Uiso 1 1 calc R
H31C H 0.2376 0.7059 0.1695 0.432 Uiso 1 1 calc R
C32 C 1.0588(9) 0.8991(15) 0.4544(17) 0.198(9) Uani 1 1 d .
H32A H 1.0603 0.9366 0.5227 0.298 Uiso 1 1 calc R
H32B H 1.0188 0.9232 0.4033 0.298 Uiso 1 1 calc R
H32C H 1.1332 0.9131 0.4680 0.298 Uiso 1 1 calc R
C33 C 0.1679(12) 0.7756(12) -0.0377(10) 0.176(6) Uani 1 1 d .
H33A H 0.2376 0.8216 -0.0181 0.264 Uiso 1 1 calc R
H33B H 0.1735 0.7703 0.0259 0.264 Uiso 1 1 calc R
H33C H 0.1116 0.8049 -0.0634 0.264 Uiso 1 1 calc R
C34 C 0.651(2) 0.3625(11) 0.3574(13) 0.240(14) Uani 1 1 d .
H34A H 0.6894 0.3486 0.3168 0.361 Uiso 1 1 calc R
H34B H 0.5732 0.3376 0.3067 0.361 Uiso 1 1 calc R
H34C H 0.6653 0.3257 0.4010 0.361 Uiso 1 1 calc R
C35 C 0.6905(11) 0.4774(7) 0.4300(7) 0.105(4) Uani 1 1 d .
C2 C 0.2765(9) 0.3421(8) 0.0482(9) 0.112(4) Uani 1 1 d DU
C18 C 0.1594(17) 0.336(2) 0.023(3) 0.273(12) Uani 1 1 d DU
C20 C 0.225(3) 0.2295(13) -0.051(2) 0.302(17) Uani 1 1 d DU
C36 C 0.337(3) 0.389(2) 0.1700(13) 0.297(17) Uani 1 1 d DU
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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
O13 Cd1 O12 156.6(3) . .
O13 Cd1 O6 87.1(2) . .
O12 Cd1 O6 91.0(2) . .
O13 Cd1 O3 98.5(2) . .
O12 Cd1 O3 85.5(2) . .
O6 Cd1 O3 173.17(19) . .
O13 Cd1 O2 100.86(18) . 2_665
O12 Cd1 O2 102.5(2) . 2_665
O6 Cd1 O2 89.86(15) . 2_665
O3 Cd1 O2 85.19(15) . 2_665
O13 Cd1 O14 79.2(3) . .
O12 Cd1 O14 78.6(2) . .
O6 Cd1 O14 103.6(2) . .
O3 Cd1 O14 81.4(2) . .
O2 Cd1 O14 166.48(19) 2_665 .
O1 Ti2 O2 98.01(15) . 2_665
O1 Ti2 O4 100.28(17) . .
O2 Ti2 O4 92.70(18) 2_665 .
O1 Ti2 O5 93.12(17) . .
O2 Ti2 O5 89.58(19) 2_665 .
O4 Ti2 O5 165.95(18) . .
O1 Ti2 O16 89.15(17) . .
O2 Ti2 O16 172.75(17) 2_665 .
O4 Ti2 O16 87.1(2) . .
O5 Ti2 O16 88.9(2) . .
O1 Ti2 O8 167.97(18) . .
O2 Ti2 O8 92.40(17) 2_665 .
O4 Ti2 O8 85.15(19) . .
O5 Ti2 O8 80.90(18) . .
O16 Ti2 O8 80.36(19) . .
O1 Ti2 Ti1 23.09(11) . .
O2 Ti2 Ti1 110.48(11) 2_665 .
O4 Ti2 Ti1 117.64(12) . .
O5 Ti2 Ti1 74.24(12) . .
O16 Ti2 Ti1 75.91(12) . .
O8 Ti2 Ti1 145.65(14) . .
O2 Ti1 O1 97.75(15) . .
O2 Ti1 O9 95.29(19) . .
O1 Ti1 O9 96.69(18) . .
O2 Ti1 O15 96.10(19) . .
O1 Ti1 O15 165.12(18) . .
O9 Ti1 O15 87.4(2) . .
O2 Ti1 O7 90.52(19) . .
O1 Ti1 O7 90.28(16) . .
O9 Ti1 O7 170.2(2) . .
O15 Ti1 O7 84.2(2) . .
O2 Ti1 O11 176.6(2) . .
O1 Ti1 O11 85.25(17) . .
O9 Ti1 O11 85.9(3) . .
O15 Ti1 O11 80.8(2) . .
O7 Ti1 O11 87.9(3) . .
O2 Ti1 Ti2 110.16(11) . .
O1 Ti1 Ti2 21.85(11) . .
O9 Ti1 Ti2 112.29(14) . .
O15 Ti1 Ti2 144.68(15) . .
O7 Ti1 Ti2 72.74(12) . .
O11 Ti1 Ti2 72.21(13) . .
Ti2 O1 Ti1 135.1(2) . .
Ti1 O2 Ti2 139.31(19) . 2_665
Ti1 O2 Cd1 109.97(16) . 2_665
Ti2 O2 Cd1 110.65(16) 2_665 2_665
C9 O3 Cd1 134.0(4) . .
C10 O4 Ti2 135.8(4) . .
C13 O5 Ti2 133.0(4) . .
C10 O6 Cd1 131.0(4) . .
C13 O7 Ti1 134.5(4) . .
C14 O8 Ti2 156.4(5) . .
C9 O9 Ti1 132.3(4) 2_665 .
C11 O11 Ti1 134.9(4) . .
C14 O12 Cd1 114.2(4) . .
C12 O13 Cd1 114.3(5) . .
C3 O14 Cd1 130.9(8) . .
C12 O15 Ti1 152.5(5) 2_665 .
C11 O16 Ti2 131.4(4) . .
C33 C1 C30 117.8(18) . .
C33 C1 C11 110.3(8) . .
C30 C1 C11 109.5(11) . .
C33 C1 C21 114.6(19) . .
C30 C1 C21 97.4(17) . .
C11 C1 C21 106.0(15) . .
O14 C3 C7 124.2(10) . .
O14 C3 C5A 117.9(14) . .
C7 C3 C5A 117.9(10) . .
C17 C4 C23 128.5(18) . .
C17 C4 C10 108.7(10) . .
C23 C4 C10 108.4(8) . .
C17 C4 C16 93.7(18) . .
C23 C4 C16 109.1(18) . .
C10 C4 C16 105.7(9) . .
C26 C6 C32 117.4(14) . .
C26 C6 C12 107.9(11) . .
C32 C6 C12 108.4(9) . .
C26 C6 C24 108.5(19) . .
C32 C6 C24 108.6(16) . .
C12 C6 C24 105.2(9) . .
C27 C8 C31 119.8(15) . .
C27 C8 C14 110.7(8) . .
C31 C8 C14 108.9(7) . .
C27 C8 C29 97.7(16) . .
C31 C8 C29 115.6(17) . .
C14 C8 C29 102.6(8) . .
O3 C9 O9 125.4(6) . 2_665
O3 C9 C35 119.1(6) . .
O9 C9 C35 115.4(6) 2_665 .
O6 C10 O4 124.8(6) . .
O6 C10 C4 119.5(6) . .
O4 C10 C4 115.6(6) . .
O16 C11 O11 124.2(6) . .
O16 C11 C1 118.8(6) . .
O11 C11 C1 116.7(6) . .
O13 C12 O15 123.2(6) . 2_665
O13 C12 C6 120.5(7) . .
O15 C12 C6 116.3(7) 2_665 .
O7 C13 O5 124.7(6) . .
O7 C13 C2 118.5(7) . .
O5 C13 C2 116.8(6) . .
O12 C14 O8 123.1(6) . .
O12 C14 C8 119.4(6) . .
O8 C14 C8 117.4(6) . .
C19 C35 C28 100(2) . .
C19 C35 C34 106.7(18) . .
C28 C35 C34 116.6(17) . .
C19 C35 C9 108.9(14) . .
C28 C35 C9 110.2(11) . .
C34 C35 C9 113.6(8) . .
C36 C2 C13 110.9(10) . .
C36 C2 C18 102(2) . .
C13 C2 C18 104.5(11) . .
C36 C2 C20 136.6(18) . .
C13 C2 C20 107.4(11) . .
C18 C2 C20 87(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O13 2.206(5) .
Cd1 O12 2.246(5) .
Cd1 O6 2.257(5) .
Cd1 O3 2.295(5) .
Cd1 O2 2.379(3) 2_665
Cd1 O14 2.411(5) .
Ti2 O1 1.776(3) .
Ti2 O2 1.910(4) 2_665
Ti2 O4 1.938(4) .
Ti2 O5 2.002(4) .
Ti2 O16 2.064(4) .
Ti2 O8 2.070(4) .
Ti2 Ti1 3.3710(13) .
Ti1 O2 1.812(4) .
Ti1 O1 1.872(3) .
Ti1 O9 1.960(5) .
Ti1 O15 1.983(4) .
Ti1 O7 2.043(5) .
Ti1 O11 2.098(4) .
O2 Ti2 1.910(4) 2_665
O2 Cd1 2.379(3) 2_665
O3 C9 1.204(8) .
O4 C10 1.283(7) .
O5 C13 1.275(8) .
O6 C10 1.228(8) .
O7 C13 1.233(8) .
O8 C14 1.256(7) .
O9 C9 1.292(8) 2_665
O11 C11 1.264(8) .
O12 C14 1.230(8) .
O13 C12 1.201(9) .
O14 C3 1.204(13) .
O15 C12 1.273(8) 2_665
O16 C11 1.258(7) .
C1 C33 1.451(15) .
C1 C30 1.48(2) .
C1 C11 1.551(11) .
C1 C21 1.55(3) .
C3 C7 1.284(17) .
C3 C5A 1.583(13) .
C4 C17 1.488(15) .
C4 C23 1.512(14) .
C4 C10 1.538(9) .
C4 C16 1.549(15) .
C6 C26 1.43(2) .
C6 C32 1.53(2) .
C6 C12 1.548(10) .
C6 C24 1.60(2) .
C8 C27 1.488(12) .
C8 C31 1.511(14) .
C8 C14 1.528(8) .
C8 C29 1.526(14) .
C9 O9 1.292(8) 2_665
C9 C35 1.537(9) .
C12 O15 1.273(8) 2_665
C13 C2 1.524(12) .
C19 C35 1.36(3) .
C28 C35 1.44(2) .
C34 C35 1.458(16) .
C2 C36 1.477(15) .
C2 C18 1.521(16) .
C2 C20 1.535(15) .
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 0.000 343.8 -0.8
2 0.180 0.319 0.236 7.3 0.6
3 0.819 0.681 0.764 7.2 0.7
