#------------------------------------------------------------------------------
#$Date: 2017-06-03 05:18:13 +0300 (Sat, 03 Jun 2017) $
#$Revision: 197190 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/32/7043203.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_7043203
loop_
_publ_author_name
'Cong, Bo-Wen'
'Su, Zhan-Hua'
'Zhao, Zhi-Feng'
'Yu, Bao-Yi'
'Zhao, Wen-Qi'
'Ma, Xiu-Juan'
_publ_section_title
;
 Two unusual 3D honeycomb networks based on Wells--Dawson arsenomolybdates
 with d10 transition-metal-pyrazole connectors
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01240C
_journal_year                    2017
_chemical_formula_moiety         '0.5(As2 Mo18 O62), 3(C6 H8 Cu N4)'
_chemical_formula_sum            'C18 H24 As Cu3 Mo9 N12 O31'
_chemical_formula_weight         2033.49
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-03-20
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.03.14 svn.r3398 for OlexSys, GUI svn.r5328)
;
_audit_update_record
;
2017-03-27 deposited with the CCDC.
2017-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   22.1967(8)
_cell_length_b                   22.1967(8)
_cell_length_c                   34.780(3)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.01
_cell_measurement_theta_min      2.42
_cell_volume                     14840.1(15)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            40949
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.289
_diffrn_reflns_theta_min         2.541
_exptl_absorpt_coefficient_mu    4.223
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11544
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.306
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4088
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0228P)²+303.8790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0961
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3053
_reflns_number_total             4088
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt01240c2.cif
_cod_data_source_block           cbw6207_0m
_cod_original_cell_volume        14840.1(19)
_cod_database_code               7043203
_shelx_shelxl_version_number     2014/7
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 N1-C1 \\sim C2-C3 \\sim C1-C2
 with sigma of 0.001
3. Rigid bond restraints
 N3, N4, C4, C6, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, N2, C1, C2, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N3 \\sim N4 \\sim C4 \\sim C6 \\sim C5: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.01
N1 \\sim N2 \\sim C1 \\sim C2 \\sim C3: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.01
5. Others
 Fixed Sof: O9(0.5) O9A(0.5) O10(0.5) O10A(0.5) O11(0.5) O11A(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C1(H1), C2(H2A), C3(H3), N4(H4), C4(H4A), C5(H5), C6(H6)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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
Mo1 Mo 0.39454(3) 0.77000(3) 0.52312(2) 0.03526(14) Uani 1 1 d . . . . .
Mo2 Mo 0.50431(3) 0.81029(3) 0.60995(2) 0.03506(14) Uani 1 1 d . . . . .
Mo3 Mo 0.47672(3) 0.63788(3) 0.61457(2) 0.03152(13) Uani 1 1 d . . . . .
As1 As 0.3333 0.6667 0.60875(2) 0.01833(17) Uani 1 3 d S T P . .
O1 O 0.4342(2) 0.8313(2) 0.48891(13) 0.0461(11) Uani 1 1 d . . . . .
O2 O 0.4133(2) 0.6968(2) 0.49975(11) 0.0334(9) Uani 1 1 d . . . . .
O3 O 0.3639(2) 0.8102(2) 0.55769(11) 0.0317(8) Uani 1 1 d . . . . .
O4 O 0.4697(2) 0.7873(2) 0.55722(11) 0.0317(8) Uani 1 1 d . . . . .
O5 O 0.3333 0.6667 0.55925(17) 0.0238(12) Uani 1 3 d S T P A .
O6 O 0.5839(2) 0.8742(2) 0.60065(13) 0.0509(13) Uani 1 1 d . . . . .
O7 O 0.5141(2) 0.8176(3) 0.66621(12) 0.0566(15) Uani 1 1 d . . . . .
O8 O 0.5425(2) 0.6260(3) 0.60203(13) 0.0495(12) Uani 1 1 d . . . . .
O9 O 0.4996(4) 0.7277(4) 0.6138(2) 0.0270(16) Uani 0.5 1 d . . . A 2
O9A O 0.5390(4) 0.7419(4) 0.6076(2) 0.0221(15) Uani 0.5 1 d . . . A 1
O10 O 0.4157(4) 0.6962(3) 0.62531(19) 0.0233(14) Uani 0.5 1 d . . . A 1
O10A O 0.3645(3) 0.6143(3) 0.6215(2) 0.0245(15) Uani 0.5 1 d . . . A 2
O11 O 0.3954(4) 0.5594(4) 0.6213(2) 0.0281(16) Uani 0.5 1 d . . . A 1
O11A O 0.4091(4) 0.5339(4) 0.6057(2) 0.0275(16) Uani 0.5 1 d . . . A 2
Cu1 Cu 0.6667 0.80110(7) 0.5833 0.0597(4) Uani 1 2 d S T P . .
N1 N 0.6399(3) 0.7877(3) 0.53143(16) 0.0540(15) Uani 1 1 d D U . . .
N2 N 0.5761(4) 0.7654(4) 0.5175(2) 0.077(2) Uani 1 1 d . U . . .
H2 H 0.5397 0.7525 0.5315 0.093 Uiso 1 1 calc R . . . .
C1 C 0.6797(4) 0.8027(5) 0.49991(14) 0.0631(19) Uani 1 1 d D U . . .
H1 H 0.7275 0.8203 0.5003 0.076 Uiso 1 1 calc R . . . .
C2 C 0.6416(3) 0.7891(5) 0.4678(2) 0.074(2) Uani 1 1 d D U . . .
H2A H 0.6577 0.7948 0.4426 0.089 Uiso 1 1 calc R . . . .
C3 C 0.5758(4) 0.7657(6) 0.4790(3) 0.087(3) Uani 1 1 d D U . . .
H3 H 0.5374 0.7524 0.4632 0.104 Uiso 1 1 calc R . . . .
Cu2 Cu 0.6667 0.65047(10) 0.5833 0.0978(6) Uani 1 2 d S T P . .
N3 N 0.6361(4) 0.6276(5) 0.5325(2) 0.0757(19) Uani 1 1 d . U . . .
N4 N 0.5713(4) 0.6044(5) 0.5201(2) 0.093(2) Uani 1 1 d . U . . .
H4 H 0.5373 0.5983 0.5346 0.112 Uiso 1 1 calc R . . . .
C4 C 0.6721(6) 0.6324(7) 0.5011(3) 0.096(3) Uani 1 1 d . U . . .
H4A H 0.7198 0.6493 0.5001 0.115 Uiso 1 1 calc R . . . .
C5 C 0.6275(7) 0.6083(7) 0.4704(3) 0.110(3) Uani 1 1 d . U . . .
H5 H 0.6393 0.6045 0.4452 0.131 Uiso 1 1 calc R . . . .
C6 C 0.5661(7) 0.5918(7) 0.4827(3) 0.110(3) Uani 1 1 d . U . . .
H6 H 0.5259 0.5743 0.4679 0.132 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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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'
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
O1 Mo1 O2 97.47(19) . .
O1 Mo1 O2 99.3(2) . 2_665
O1 Mo1 O3 104.0(2) . .
O1 Mo1 O4 102.9(2) . .
O1 Mo1 O5 167.0(2) . .
O2 Mo1 O2 85.0(2) 2_665 .
O2 Mo1 O5 73.19(14) 2_665 .
O2 Mo1 O5 71.66(14) . .
O3 Mo1 O2 158.50(17) . .
O3 Mo1 O2 92.54(17) . 2_665
O3 Mo1 O4 89.68(17) . .
O3 Mo1 O5 87.16(15) . .
O4 Mo1 O2 84.43(16) . .
O4 Mo1 O2 156.39(17) . 2_665
O4 Mo1 O5 83.47(14) . .
O4 Mo2 O7 165.41(17) . .
O4 Mo2 O9A 90.8(2) . .
O4 Mo2 O10 85.7(2) . .
O4 Mo2 O10A 80.1(2) . 2_665
O4 Mo2 O11A 82.3(2) . 2_665
O6 Mo2 O4 98.8(2) . .
O6 Mo2 O7 95.6(2) . .
O6 Mo2 O9 112.6(3) . .
O6 Mo2 O9A 89.5(3) . .
O6 Mo2 O10 157.4(2) . .
O6 Mo2 O10A 161.5(3) . 2_665
O6 Mo2 O11 116.0(3) . 2_665
O6 Mo2 O11A 91.3(3) . 2_665
O7 Mo2 O9A 92.0(3) . .
O7 Mo2 O10 82.1(2) . .
O7 Mo2 O10A 85.5(2) . 2_665
O7 Mo2 O11A 94.7(3) . 2_665
O9 Mo2 O4 89.3(3) . .
O9 Mo2 O7 87.6(3) . .
O9 Mo2 O10A 85.9(3) . 2_665
O9 Mo2 O11A 155.7(4) . 2_665
O9A Mo2 O10 68.2(3) . .
O11 Mo2 O4 91.1(3) 2_665 .
O11 Mo2 O7 80.1(3) 2_665 .
O11 Mo2 O9A 153.7(4) 2_665 .
O11 Mo2 O10 85.8(3) 2_665 .
O11A Mo2 O10A 70.2(3) 2_665 2_665
O3 Mo3 O10 83.7(2) 3_565 .
O3 Mo3 O10A 78.0(2) 3_565 .
O7 Mo3 O3 167.21(17) 26_456 3_565
O7 Mo3 O9A 96.9(3) 26_456 .
O7 Mo3 O10 85.9(2) 26_456 .
O7 Mo3 O10A 89.3(2) 26_456 .
O7 Mo3 O11A 98.9(3) 26_456 .
O8 Mo3 O3 92.83(18) . 3_565
O8 Mo3 O7 99.5(2) . 26_456
O8 Mo3 O9 112.9(3) . .
O8 Mo3 O9A 89.8(3) . .
O8 Mo3 O10 158.6(3) . .
O8 Mo3 O10A 158.7(2) . .
O8 Mo3 O11 114.6(3) . .
O8 Mo3 O11A 89.3(3) . .
O9 Mo3 O3 85.1(3) . 3_565
O9 Mo3 O7 93.0(3) . 26_456
O9 Mo3 O10A 85.8(3) . .
O9 Mo3 O11A 152.7(3) . .
O9A Mo3 O3 86.4(2) . 3_565
O9A Mo3 O10 68.9(3) . .
O11 Mo3 O3 87.0(3) . 3_565
O11 Mo3 O7 84.9(3) . 26_456
O11 Mo3 O9A 155.0(3) . .
O11 Mo3 O10 86.4(3) . .
O11A Mo3 O3 77.8(2) . 3_565
O11A Mo3 O10A 70.1(3) . .
O10 As1 O5 109.7(2) 3_565 .
O10 As1 O5 109.7(2) 2_665 .
O10 As1 O5 109.7(2) . .
O10 As1 O10 109.2(2) 3_565 .
O10 As1 O10 109.2(2) 2_665 3_565
O10 As1 O10 109.2(2) 2_665 .
O10A As1 O5 105.3(2) . .
O10A As1 O5 105.3(2) 2_665 .
O10A As1 O5 105.3(2) 3_565 .
O10A As1 O10A 113.27(19) 3_565 .
O10A As1 O10A 113.27(18) 3_565 2_665
O10A As1 O10A 113.27(19) 2_665 .
Mo1 O2 Mo1 120.76(19) 3_565 .
Mo1 O3 Mo3 147.6(2) . 2_665
Mo1 O4 Mo2 145.0(2) . .
Mo1 O5 Mo1 94.29(16) 2_665 .
Mo1 O5 Mo1 94.28(16) 2_665 3_565
Mo1 O5 Mo1 94.29(16) . 3_565
As1 O5 Mo1 122.17(12) . 3_565
As1 O5 Mo1 122.17(12) . .
As1 O5 Mo1 122.17(12) . 2_665
Mo3 O7 Mo2 168.7(3) 27_556 .
Mo2 O9 Mo3 168.3(5) . .
Mo2 O9A Mo3 123.6(4) . .
Mo3 O10 Mo2 99.0(3) . .
As1 O10 Mo2 119.5(3) . .
As1 O10 Mo3 122.9(3) . .
Mo3 O10A Mo2 99.7(3) . 3_565
As1 O10A Mo2 123.3(4) . 3_565
As1 O10A Mo3 126.2(4) . .
Mo3 O11 Mo2 155.2(5) . 3_565
Mo2 O11A Mo3 120.1(4) 3_565 .
N1 Cu1 N1 179.9(4) . 18_655
N2 N1 Cu1 127.0(4) . .
N2 N1 C1 103.8(6) . .
C1 N1 Cu1 129.0(5) . .
N1 N2 H2 124.2 . .
C3 N2 N1 111.6(7) . .
C3 N2 H2 124.2 . .
N1 C1 H1 124.4 . .
N1 C1 C2 111.3(6) . .
C2 C1 H1 124.4 . .
C1 C2 H2A 126.7 . .
C3 C2 C1 106.6(7) . .
C3 C2 H2A 126.7 . .
N2 C3 C2 106.7(7) . .
N2 C3 H3 126.7 . .
C2 C3 H3 126.7 . .
N3 Cu2 N3 169.7(5) . 18_655
N4 N3 Cu2 125.9(6) . .
C4 N3 Cu2 129.3(8) . .
C4 N3 N4 104.8(8) . .
N3 N4 H4 124.4 . .
C6 N4 N3 111.3(9) . .
C6 N4 H4 124.4 . .
N3 C4 H4A 125.6 . .
N3 C4 C5 108.7(10) . .
C5 C4 H4A 125.6 . .
C4 C5 H5 126.0 . .
C6 C5 C4 107.9(10) . .
C6 C5 H5 126.0 . .
N4 C6 H6 126.4 . .
C5 C6 N4 107.2(11) . .
C5 C6 H6 126.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O1 1.687(4) .
Mo1 O2 2.037(4) .
Mo1 O2 1.943(4) 2_665
Mo1 O3 1.821(4) .
Mo1 O4 1.922(4) .
Mo1 O5 2.360(3) .
Mo2 O4 1.955(4) .
Mo2 O6 1.652(4) .
Mo2 O7 1.967(4) .
Mo2 O9 1.787(8) .
Mo2 O9A 2.018(8) .
Mo2 O10 2.364(7) .
Mo2 O10A 2.316(7) 2_665
Mo2 O11 1.814(7) 2_665
Mo2 O11A 2.011(8) 2_665
Mo3 O3 2.084(4) 3_565
Mo3 O7 1.837(4) 26_456
Mo3 O8 1.667(4) .
Mo3 O9 1.795(8) .
Mo3 O9A 2.027(7) .
Mo3 O10 2.324(7) .
Mo3 O10A 2.289(7) .
Mo3 O11 1.790(7) .
Mo3 O11A 2.052(8) .
As1 O5 1.721(6) .
As1 O10 1.705(7) 2_665
As1 O10 1.705(7) 3_565
As1 O10 1.705(7) .
As1 O10A 1.681(7) .
As1 O10A 1.681(8) 2_665
As1 O10A 1.681(8) 3_565
O2 Mo1 1.943(4) 3_565
O3 Mo3 2.084(4) 2_665
O5 Mo1 2.360(3) 2_665
O5 Mo1 2.360(3) 3_565
O7 Mo3 1.837(4) 27_556
O10A Mo2 2.316(6) 3_565
O11 Mo2 1.814(7) 3_565
O11A Mo2 2.011(8) 3_565
Cu1 N1 1.877(6) 18_655
Cu1 N1 1.877(6) .
N1 N2 1.337(9) .
N1 C1 1.341(5) .
N2 H2 0.8600 .
N2 C3 1.336(11) .
C1 H1 0.9300 .
C1 C2 1.341(5) .
C2 H2A 0.9300 .
C2 C3 1.341(5) .
C3 H3 0.9300 .
Cu2 N3 1.870(7) .
Cu2 N3 1.870(7) 18_655
N3 N4 1.333(10) .
N3 C4 1.326(11) .
N4 H4 0.8600 .
N4 C6 1.325(12) .
C4 H4A 0.9300 .
C4 C5 1.370(15) .
C5 H5 0.9300 .
C5 C6 1.294(16) .
C6 H6 0.9300 .
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 0.000 0.000 0.250 166 34 ' '
2 0.000 0.779 0.250 8 0 ' '
3 0.000 0.000 0.750 166 34 ' '
4 0.000 0.221 0.750 8 0 ' '
5 0.333 0.667 0.417 174 33 ' '
6 0.333 0.667 0.917 174 33 ' '
7 0.113 0.446 0.417 7 0 ' '
8 0.113 0.667 0.917 7 0 ' '
9 0.221 0.221 0.250 8 0 ' '
10 0.221 0.000 0.750 8 0 ' '
11 0.333 0.887 0.417 7 0 ' '
12 0.333 0.446 0.917 7 0 ' '
13 0.667 0.333 0.083 175 33 ' '
14 0.667 0.333 0.583 175 33 ' '
15 0.446 0.113 0.083 8 0 ' '
16 0.446 0.333 0.583 8 0 ' '
17 0.554 0.667 0.417 8 0 ' '
18 0.554 0.887 0.917 7 0 ' '
19 0.667 0.554 0.083 8 0 ' '
20 0.667 0.113 0.583 8 0 ' '
21 0.779 0.000 0.250 8 0 ' '
22 0.779 0.779 0.750 8 0 ' '
23 0.887 0.333 0.083 8 0 ' '
24 0.887 0.554 0.583 8 0 ' '
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.000 0.000 0.250 232.5 29.8
2 0.000 0.000 0.750 232.5 26.0
3 0.333 0.667 0.917 232.5 29.8
4 0.333 0.667 0.417 232.5 26.0
5 0.667 0.333 0.583 232.5 29.8
6 0.667 0.333 0.083 232.5 26.0
