#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/04/7000416.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_7000416
loop_
_publ_author_name
'Byrne, Peter J.'
'Wragg, David S.'
'Warren, John E.'
'Morris, Russell E.'
_publ_section_title
;
 Ionothermal synthesis of two novel metal organophosphonates
;
_journal_issue                   5
_journal_name_full               'Dalton Transactions'
_journal_page_first              795
_journal_page_last               799
_journal_paper_doi               10.1039/b813731e
_journal_year                    2009
_chemical_formula_moiety         Ga2F(C4H9PO3)4H2.5(C7N2H11)0.5
_chemical_formula_sum            'C16 H38.5 F Ga2 O12 P4'
_chemical_formula_weight         705.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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
_cell_angle_alpha                110.103(3)
_cell_angle_beta                 99.824(5)
_cell_angle_gamma                95.923(5)
_cell_formula_units_Z            2
_cell_length_a                   11.892(4)
_cell_length_b                   12.388(4)
_cell_length_c                   13.868(4)
_cell_measurement_reflns_used    2076
_cell_measurement_temperature    30(2)
_cell_measurement_theta_max      20.4
_cell_measurement_theta_min      1.5
_cell_volume                     1861.3(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      30(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'silicon (111)'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.67030
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0770
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10871
_diffrn_reflns_theta_full        20.39
_diffrn_reflns_theta_max         20.39
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    1.492
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             726.0
_exptl_crystal_size_max          0.0625
_exptl_crystal_size_mid          0.0125
_exptl_crystal_size_min          0.0125
_platon_squeeze_details
;
;
_refine_diff_density_max         1.338
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         4379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0705
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0164P)²+35.0559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1768
_refine_ls_wR_factor_ref         0.1808
_reflns_number_gt                3512
_reflns_number_total             4379
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813731e.txt
_cod_data_source_block           abssq
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_cell_measurement_temperature' value '-243(2)' was changed to
'30(2)' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1861.3(11)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C16 H38.50 F Ga2 O12 P4'
_cod_database_code               7000416
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ga2 Ga 0.44306(9) 0.11399(9) 0.53256(9) 0.0112(3) Uani 1 1 d . . .
Ga1 Ga 0.26308(10) -0.14036(10) 0.29475(9) 0.0133(3) Uani 1 1 d . . .
P2 P 0.1689(2) 0.0670(2) 0.4450(2) 0.0156(7) Uani 1 1 d . . .
P4 P 0.5089(2) -0.0084(2) 0.6861(2) 0.0146(7) Uani 1 1 d . . .
P3 P 0.6143(2) 0.3414(2) 0.6929(2) 0.0163(7) Uani 1 1 d . . .
P1 P 0.1367(3) -0.3103(3) 0.0651(2) 0.0266(8) Uani 1 1 d . . .
F1 F 0.3977(5) -0.0623(5) 0.4478(4) 0.0169(14) Uani 1 1 d . . .
O21 O 0.1693(6) -0.0588(5) 0.3723(5) 0.0116(16) Uani 1 1 d . . .
O23 O 0.0943(6) 0.0677(6) 0.5245(5) 0.0136(16) Uani 1 1 d . . .
H23 H 0.0347 0.0194 0.4950 0.016 Uiso 1 1 calc R . .
O32 O 0.5969(6) 0.3769(7) 0.8057(6) 0.0252(19) Uani 1 1 d . . .
H32 H 0.6602 0.3946 0.8468 0.030 Uiso 1 1 calc R . .
O31 O 0.7164(6) 0.2731(6) 0.6813(5) 0.0146(16) Uani 1 1 d . . .
O22 O 0.2886(6) 0.1369(6) 0.5056(5) 0.0159(17) Uani 1 1 d . . .
O11 O 0.0248(7) -0.3938(7) 0.0502(6) 0.030(2) Uani 1 1 d . . .
H11 H -0.0135 -0.4126 -0.0099 0.036 Uiso 0.50 1 calc PR . .
O33 O 0.5030(6) 0.2731(6) 0.6166(5) 0.0148(17) Uani 1 1 d . . .
O43 O 0.4304(6) 0.0674(6) 0.6506(5) 0.0123(16) Uani 1 1 d . . .
O42 O 0.6283(6) 0.0654(6) 0.7511(5) 0.0137(16) Uani 1 1 d . . .
O41 O 0.5237(6) -0.1176(6) 0.5961(5) 0.0173(17) Uani 1 1 d . . .
O13 O 0.1536(6) -0.2071(6) 0.1680(5) 0.0198(18) Uani 1 1 d . . .
O12 O 0.2420(7) -0.3719(9) 0.0557(7) 0.049(3) Uani 1 1 d . . .
C41 C 0.4431(9) -0.0595(10) 0.7755(8) 0.019(3) Uani 1 1 d . . .
C23 C 0.1863(10) 0.1460(11) 0.2861(10) 0.030(3) Uani 1 1 d . . .
H15A H 0.1901 0.0680 0.2420 0.044 Uiso 1 1 calc R . .
H15B H 0.2627 0.1858 0.3257 0.044 Uiso 1 1 calc R . .
H15C H 0.1555 0.1870 0.2430 0.044 Uiso 1 1 calc R . .
C43 C 0.5199(10) -0.1289(10) 0.8181(9) 0.025(3) Uani 1 1 d . . .
H16A H 0.4861 -0.1531 0.8671 0.037 Uiso 1 1 calc R . .
H16B H 0.5948 -0.0816 0.8533 0.037 Uiso 1 1 calc R . .
H16C H 0.5281 -0.1965 0.7612 0.037 Uiso 1 1 calc R . .
C24 C -0.0142(9) 0.0720(11) 0.2974(9) 0.029(3) Uani 1 1 d . . .
H17A H -0.0497 0.1136 0.2569 0.044 Uiso 1 1 calc R . .
H17B H -0.0616 0.0630 0.3446 0.044 Uiso 1 1 calc R . .
H17C H -0.0068 -0.0036 0.2508 0.044 Uiso 1 1 calc R . .
C31 C 0.6577(10) 0.4686(9) 0.6620(10) 0.027(3) Uani 1 1 d . . .
C21 C 0.1077(9) 0.1414(10) 0.3617(9) 0.021(3) Uani 1 1 d . . .
C42 C 0.3247(9) -0.1372(10) 0.7097(8) 0.021(3) Uani 1 1 d . . .
H21A H 0.3379 -0.2065 0.6579 0.032 Uiso 1 1 calc R . .
H21B H 0.2810 -0.0946 0.6753 0.032 Uiso 1 1 calc R . .
H21C H 0.2822 -0.1583 0.7554 0.032 Uiso 1 1 calc R . .
C44 C 0.4227(9) 0.0462(10) 0.8647(8) 0.020(3) Uani 1 1 d . . .
H23A H 0.3945 0.0205 0.9155 0.030 Uiso 1 1 calc R . .
H23B H 0.3666 0.0840 0.8362 0.030 Uiso 1 1 calc R . .
H23C H 0.4943 0.1002 0.8982 0.030 Uiso 1 1 calc R . .
C11 C 0.1153(12) -0.2493(14) -0.0375(10) 0.048(4) Uani 1 1 d . . .
C22 C 0.0972(10) 0.2650(10) 0.4311(9) 0.025(3) Uani 1 1 d . . .
H1A H 0.1725 0.3072 0.4716 0.037 Uiso 1 1 calc R . .
H1B H 0.0474 0.2603 0.4778 0.037 Uiso 1 1 calc R . .
H1C H 0.0650 0.3048 0.3874 0.037 Uiso 1 1 calc R . .
C34 C 0.5591(10) 0.5391(11) 0.6698(11) 0.036(3) Uani 1 1 d . . .
H3A H 0.5774 0.6039 0.6489 0.054 Uiso 1 1 calc R . .
H3B H 0.5495 0.5674 0.7410 0.054 Uiso 1 1 calc R . .
H3C H 0.4886 0.4901 0.6242 0.054 Uiso 1 1 calc R . .
C13 C 0.0106(12) -0.1929(13) -0.0323(11) 0.050(4) Uani 1 1 d . . .
H2A H 0.0219 -0.1313 0.0352 0.075 Uiso 1 1 calc R . .
H2B H -0.0557 -0.2499 -0.0420 0.075 Uiso 1 1 calc R . .
H2C H -0.0017 -0.1612 -0.0866 0.075 Uiso 1 1 calc R . .
C33 C 0.6795(11) 0.4288(11) 0.5521(11) 0.038(4) Uani 1 1 d . . .
H9A H 0.6138 0.3736 0.5041 0.057 Uiso 1 1 calc R . .
H9B H 0.7471 0.3926 0.5508 0.057 Uiso 1 1 calc R . .
H9C H 0.6916 0.4949 0.5316 0.057 Uiso 1 1 calc R . .
C32 C 0.7690(11) 0.5422(11) 0.7436(13) 0.050(4) Uani 1 1 d . . .
H10A H 0.8314 0.4988 0.7357 0.075 Uiso 1 1 calc R . .
H10B H 0.7557 0.5601 0.8134 0.075 Uiso 1 1 calc R . .
H10C H 0.7889 0.6134 0.7325 0.075 Uiso 1 1 calc R . .
C12 C 0.2227(15) -0.1632(18) -0.0216(12) 0.085(7) Uani 1 1 d . . .
H11A H 0.2098 -0.1250 -0.0712 0.128 Uiso 1 1 calc R . .
H11B H 0.2869 -0.2037 -0.0322 0.128 Uiso 1 1 calc R . .
H11C H 0.2398 -0.1060 0.0487 0.128 Uiso 1 1 calc R . .
C14 C 0.0979(13) -0.3527(14) -0.1457(10) 0.056(5) Uani 1 1 d . . .
H4A H 0.0910 -0.3228 -0.2014 0.083 Uiso 1 1 calc R . .
H4B H 0.0288 -0.4067 -0.1565 0.083 Uiso 1 1 calc R . .
H4C H 0.1634 -0.3920 -0.1456 0.083 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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
O22 Ga2 O33 94.5(3) . . ?
O22 Ga2 O41 96.4(3) . 2_656 ?
O33 Ga2 O41 97.4(3) . 2_656 ?
O22 Ga2 O43 95.3(3) . . ?
O33 Ga2 O43 94.9(3) . . ?
O41 Ga2 O43 162.3(3) 2_656 . ?
O22 Ga2 F1 92.3(3) . . ?
O33 Ga2 F1 173.1(3) . . ?
O41 Ga2 F1 83.1(3) 2_656 . ?
O43 Ga2 F1 83.2(3) . . ?
O22 Ga2 F1 171.4(3) . 2_656 ?
O33 Ga2 F1 94.0(3) . 2_656 ?
O41 Ga2 F1 84.0(3) 2_656 2_656 ?
O43 Ga2 F1 82.5(2) . 2_656 ?
F1 Ga2 F1 79.2(2) . 2_656 ?
O31 Ga1 O21 112.8(3) 2_656 . ?
O31 Ga1 O42 121.4(3) 2_656 2_656 ?
O21 Ga1 O42 120.4(3) . 2_656 ?
O31 Ga1 O13 98.4(3) 2_656 . ?
O21 Ga1 O13 97.0(3) . . ?
O42 Ga1 O13 97.9(3) 2_656 . ?
O31 Ga1 F1 80.7(3) 2_656 . ?
O21 Ga1 F1 83.9(3) . . ?
O42 Ga1 F1 82.1(3) 2_656 . ?
O13 Ga1 F1 178.9(3) . . ?
O22 P2 O23 108.1(4) . . ?
O22 P2 O21 114.3(4) . . ?
O23 P2 O21 110.7(4) . . ?
O22 P2 C21 107.2(5) . . ?
O23 P2 C21 109.4(4) . . ?
O21 P2 C21 107.0(5) . . ?
O43 P4 O41 114.5(4) . . ?
O43 P4 O42 110.6(4) . . ?
O41 P4 O42 110.7(4) . . ?
O43 P4 C41 107.4(4) . . ?
O41 P4 C41 107.1(5) . . ?
O42 P4 C41 106.0(4) . . ?
O33 P3 O32 109.8(4) . . ?
O33 P3 O31 112.8(4) . . ?
O32 P3 O31 109.7(4) . . ?
O33 P3 C31 108.2(5) . . ?
O32 P3 C31 111.2(5) . . ?
O31 P3 C31 104.9(5) . . ?
O13 P1 O12 113.5(5) . . ?
O13 P1 O11 109.0(4) . . ?
O12 P1 O11 112.6(5) . . ?
O13 P1 C11 105.4(6) . . ?
O12 P1 C11 108.1(6) . . ?
O11 P1 C11 107.8(5) . . ?
Ga2 F1 Ga2 100.8(2) . 2_656 ?
Ga2 F1 Ga1 123.4(3) . . ?
Ga2 F1 Ga1 122.7(3) 2_656 . ?
P2 O21 Ga1 138.9(4) . . ?
P2 O23 H23 109.5 . . ?
P3 O32 H32 109.5 . . ?
P3 O31 Ga1 129.9(4) . 2_656 ?
P2 O22 Ga2 139.5(4) . . ?
P1 O11 H11 109.5 . . ?
P3 O33 Ga2 136.3(4) . . ?
P4 O43 Ga2 123.3(4) . . ?
P4 O42 Ga1 127.2(4) . 2_656 ?
P4 O41 Ga2 123.4(4) . 2_656 ?
P1 O13 Ga1 137.4(5) . . ?
C43 C41 C44 111.1(9) . . ?
C43 C41 C42 110.6(9) . . ?
C44 C41 C42 109.6(9) . . ?
C43 C41 P4 109.9(7) . . ?
C44 C41 P4 109.1(7) . . ?
C42 C41 P4 106.3(7) . . ?
C21 C23 H15A 109.5 . . ?
C21 C23 H15B 109.5 . . ?
H15A C23 H15B 109.5 . . ?
C21 C23 H15C 109.5 . . ?
H15A C23 H15C 109.5 . . ?
H15B C23 H15C 109.5 . . ?
C41 C43 H16A 109.5 . . ?
C41 C43 H16B 109.5 . . ?
H16A C43 H16B 109.5 . . ?
C41 C43 H16C 109.5 . . ?
H16A C43 H16C 109.5 . . ?
H16B C43 H16C 109.5 . . ?
C21 C24 H17A 109.5 . . ?
C21 C24 H17B 109.5 . . ?
H17A C24 H17B 109.5 . . ?
C21 C24 H17C 109.5 . . ?
H17A C24 H17C 109.5 . . ?
H17B C24 H17C 109.5 . . ?
C33 C31 C34 110.7(11) . . ?
C33 C31 C32 110.7(11) . . ?
C34 C31 C32 110.1(10) . . ?
C33 C31 P3 109.2(8) . . ?
C34 C31 P3 107.7(8) . . ?
C32 C31 P3 108.4(9) . . ?
C23 C21 C22 110.7(9) . . ?
C23 C21 C24 109.4(10) . . ?
C22 C21 C24 109.7(9) . . ?
C23 C21 P2 109.1(7) . . ?
C22 C21 P2 109.1(8) . . ?
C24 C21 P2 108.8(8) . . ?
C41 C42 H21A 109.5 . . ?
C41 C42 H21B 109.5 . . ?
H21A C42 H21B 109.5 . . ?
C41 C42 H21C 109.5 . . ?
H21A C42 H21C 109.5 . . ?
H21B C42 H21C 109.5 . . ?
C41 C44 H23A 109.5 . . ?
C41 C44 H23B 109.5 . . ?
H23A C44 H23B 109.5 . . ?
C41 C44 H23C 109.5 . . ?
H23A C44 H23C 109.5 . . ?
H23B C44 H23C 109.5 . . ?
C13 C11 C12 111.7(15) . . ?
C13 C11 C14 110.6(11) . . ?
C12 C11 C14 109.5(12) . . ?
C13 C11 P1 108.9(9) . . ?
C12 C11 P1 108.7(10) . . ?
C14 C11 P1 107.4(11) . . ?
C21 C22 H1A 109.5 . . ?
C21 C22 H1B 109.5 . . ?
H1A C22 H1B 109.5 . . ?
C21 C22 H1C 109.5 . . ?
H1A C22 H1C 109.5 . . ?
H1B C22 H1C 109.5 . . ?
C31 C34 H3A 109.5 . . ?
C31 C34 H3B 109.5 . . ?
H3A C34 H3B 109.5 . . ?
C31 C34 H3C 109.5 . . ?
H3A C34 H3C 109.5 . . ?
H3B C34 H3C 109.5 . . ?
C11 C13 H2A 109.5 . . ?
C11 C13 H2B 109.5 . . ?
H2A C13 H2B 109.5 . . ?
C11 C13 H2C 109.5 . . ?
H2A C13 H2C 109.5 . . ?
H2B C13 H2C 109.5 . . ?
C31 C33 H9A 109.5 . . ?
C31 C33 H9B 109.5 . . ?
H9A C33 H9B 109.5 . . ?
C31 C33 H9C 109.5 . . ?
H9A C33 H9C 109.5 . . ?
H9B C33 H9C 109.5 . . ?
C31 C32 H10A 109.5 . . ?
C31 C32 H10B 109.5 . . ?
H10A C32 H10B 109.5 . . ?
C31 C32 H10C 109.5 . . ?
H10A C32 H10C 109.5 . . ?
H10B C32 H10C 109.5 . . ?
C11 C12 H11A 109.5 . . ?
C11 C12 H11B 109.5 . . ?
H11A C12 H11B 109.5 . . ?
C11 C12 H11C 109.5 . . ?
H11A C12 H11C 109.5 . . ?
H11B C12 H11C 109.5 . . ?
C11 C14 H4A 109.5 . . ?
C11 C14 H4B 109.5 . . ?
H4A C14 H4B 109.5 . . ?
C11 C14 H4C 109.5 . . ?
H4A C14 H4C 109.5 . . ?
H4B C14 H4C 109.5 . . ?
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
Ga2 O22 1.882(7) . ?
Ga2 O33 1.897(7) . ?
Ga2 O41 1.907(7) 2_656 ?
Ga2 O43 1.936(7) . ?
Ga2 F1 2.054(6) . ?
Ga2 F1 2.065(6) 2_656 ?
Ga1 O31 1.818(7) 2_656 ?
Ga1 O21 1.821(6) . ?
Ga1 O42 1.837(7) 2_656 ?
Ga1 O13 1.862(7) . ?
Ga1 F1 2.261(6) . ?
P2 O22 1.522(7) . ?
P2 O23 1.527(7) . ?
P2 O21 1.540(7) . ?
P2 C21 1.816(11) . ?
P4 O43 1.529(7) . ?
P4 O41 1.543(7) . ?
P4 O42 1.547(7) . ?
P4 C41 1.822(11) . ?
P3 O33 1.505(7) . ?
P3 O32 1.530(8) . ?
P3 O31 1.549(7) . ?
P3 C31 1.818(11) . ?
P1 O13 1.519(8) . ?
P1 O12 1.533(9) . ?
P1 O11 1.537(8) . ?
P1 C11 1.821(14) . ?
F1 Ga2 2.065(6) 2_656 ?
O23 H23 0.8200 . ?
O32 H32 0.8200 . ?
O31 Ga1 1.818(7) 2_656 ?
O11 H11 0.8200 . ?
O42 Ga1 1.837(7) 2_656 ?
O41 Ga2 1.907(7) 2_656 ?
C41 C43 1.501(15) . ?
C41 C44 1.536(15) . ?
C41 C42 1.555(14) . ?
C23 C21 1.530(16) . ?
C23 H15A 0.9600 . ?
C23 H15B 0.9600 . ?
C23 H15C 0.9600 . ?
C43 H16A 0.9600 . ?
C43 H16B 0.9600 . ?
C43 H16C 0.9600 . ?
C24 C21 1.553(16) . ?
C24 H17A 0.9600 . ?
C24 H17B 0.9600 . ?
C24 H17C 0.9600 . ?
C31 C33 1.509(18) . ?
C31 C34 1.529(16) . ?
C31 C32 1.547(17) . ?
C21 C22 1.534(16) . ?
C42 H21A 0.9600 . ?
C42 H21B 0.9600 . ?
C42 H21C 0.9600 . ?
C44 H23A 0.9600 . ?
C44 H23B 0.9600 . ?
C44 H23C 0.9600 . ?
C11 C13 1.49(2) . ?
C11 C12 1.510(19) . ?
C11 C14 1.566(19) . ?
C22 H1A 0.9600 . ?
C22 H1B 0.9600 . ?
C22 H1C 0.9600 . ?
C34 H3A 0.9600 . ?
C34 H3B 0.9600 . ?
C34 H3C 0.9600 . ?
C13 H2A 0.9600 . ?
C13 H2B 0.9600 . ?
C13 H2C 0.9600 . ?
C33 H9A 0.9600 . ?
C33 H9B 0.9600 . ?
C33 H9C 0.9600 . ?
C32 H10A 0.9600 . ?
C32 H10B 0.9600 . ?
C32 H10C 0.9600 . ?
C12 H11A 0.9600 . ?
C12 H11B 0.9600 . ?
C12 H11C 0.9600 . ?
C14 H4A 0.9600 . ?
C14 H4B 0.9600 . ?
C14 H4C 0.9600 . ?
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 0.215 0.500 0.715 577.5 42.9
