# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
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data_mo_lixx170303_1_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1555051'
_audit_update_record             
;
2017-06-09 deposited with the CCDC.
2017-08-14 downloaded from the CCDC.
;
_audit_creation_date             2017-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C104 H80 Mo96 N36 O336 P8 Zn32), 3(H2 O)'
_chemical_formula_sum            'C26 H26 Mo24 N9 O87 P2 Zn8'
_chemical_formula_weight         4744.02
_chemical_melting_point          ?
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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           72
_space_group_name_H-M_alt        'I b a m'
_space_group_name_Hall           '-I 2 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1, -z+1/2'
'x+1, -y+1, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z'
'-x-1/2, y-1/2, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x, -y, z+1/2'
'-x, y, z+1/2'

_cell_length_a                   20.1749(16)
_cell_length_b                   38.738(3)
_cell_length_c                   52.010(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     40648(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9200
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      24.925
_cell_measurement_theta_min      2.575
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.421
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1091 before and 0.0569 after correction.
The Ratio of minimum to maximum transmission is 0.6362.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             17752
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.31
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            109435
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.119
_diffrn_reflns_theta_max         25.119
_diffrn_reflns_theta_min         2.165
_diffrn_ambient_temperature      293.71
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'BrukerAXS area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13180
_reflns_number_total             18225
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_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)'
_refine_diff_density_max         1.357
_refine_diff_density_min         -1.338
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         18225
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0810P)²+355.2773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1534
_refine_ls_wR_factor_ref         0.1764
_refine_special_details          ', SQUEEZE'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All H(H,H) groups, All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O1W-H1WA
 0.8 with sigma of 0.05
 H1WB-O1W
 0.8 with sigma of 0.02
 N3-H1WB
 2 with sigma of 0.02
 O36-H36
 0.85 with sigma of 0.01
 O17-H17
 0.85 with sigma of 0.01
 H2W-O2W
 0.8 with sigma of 0.02
 H2W-O35_$1
 1.86 with sigma of 0.02
 Mo11-H36
 2.224216 with sigma of 0.02
 Mo10-H36
 2.598454 with sigma of 0.02
 Mo5-H17
 2.229708 with sigma of 0.02
 Mo6-H17
 2.569345 with sigma of 0.02
3. Restrained planarity
 O1W, N3, N2, N1
 with sigma of 0.03
 O1W, H1WB, N3, N2, N1
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C12(H12), C8(H8), C9(H9), C3(H3), C6(H6), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Mo2 Mo 0.90644(4) 0.34198(2) 0.58168(2) 0.0674(2) Uani 1 1 d . . . . .
Mo12 Mo 0.81505(4) 0.29913(2) 0.56556(2) 0.0681(2) Uani 1 1 d . . . . .
Mo11 Mo 0.70263(4) 0.25930(2) 0.60473(2) 0.0692(2) Uani 1 1 d D . . . .
Mo1 Mo 0.87534(4) 0.42359(2) 0.60369(2) 0.0716(2) Uani 1 1 d . . . . .
Mo8 Mo 0.72313(4) 0.44567(2) 0.60381(2) 0.0758(2) Uani 1 1 d . . . . .
Mo3 Mo 0.91833(4) 0.36219(2) 0.64818(2) 0.0765(2) Uani 1 1 d . . . . .
Mo5 Mo 0.71217(4) 0.27772(2) 0.66436(2) 0.0756(2) Uani 1 1 d D . . . .
Mo10 Mo 0.64664(4) 0.32391(2) 0.56518(2) 0.0742(2) Uani 1 1 d D . . . .
Mo9 Mo 0.61144(4) 0.38529(2) 0.58221(2) 0.0773(2) Uani 1 1 d . . . . .
Mo7 Mo 0.62081(4) 0.40538(2) 0.64728(2) 0.0831(3) Uani 1 1 d . . . . .
Mo4 Mo 0.83553(5) 0.33424(2) 0.68064(2) 0.0823(3) Uani 1 1 d . . . . .
Mo6 Mo 0.66351(5) 0.35968(2) 0.68084(2) 0.0854(3) Uani 1 1 d D . . . .
Zn4 Zn 0.86000(5) 0.27617(3) 0.62908(2) 0.0699(3) Uani 1 1 d . . . . .
Zn2 Zn 0.77304(5) 0.38990(3) 0.55534(2) 0.0719(3) Uani 1 1 d . . . . .
Zn3 Zn 0.58580(5) 0.31649(3) 0.62880(2) 0.0763(3) Uani 1 1 d . . . . .
Zn1 Zn 0.78973(6) 0.42231(3) 0.66245(2) 0.0813(3) Uani 1 1 d . . . . .
P1 P 0.75518(10) 0.35113(5) 0.61925(4) 0.0564(5) Uani 1 1 d . . . . .
O40 O 0.7470(2) 0.33692(14) 0.64710(9) 0.0606(13) Uani 1 1 d . . . . .
O39 O 0.7388(2) 0.32251(13) 0.59944(10) 0.0590(13) Uani 1 1 d . . . . .
O37 O 0.8279(2) 0.36230(13) 0.61536(9) 0.0590(13) Uani 1 1 d . . . . .
O32 O 0.8752(2) 0.29787(14) 0.59543(11) 0.0671(14) Uani 1 1 d . . . . .
O22 O 0.7933(3) 0.42357(14) 0.58179(10) 0.0665(14) Uani 1 1 d . . . . .
O29 O 0.6524(3) 0.28084(15) 0.63395(12) 0.0727(15) Uani 1 1 d . . . . .
O38 O 0.7073(3) 0.38136(14) 0.61516(10) 0.0632(13) Uani 1 1 d . . . . .
O25 O 0.8280(3) 0.34879(15) 0.55976(10) 0.0692(14) Uani 1 1 d . . . . .
O31 O 0.7669(3) 0.26451(15) 0.63403(11) 0.0717(15) Uani 1 1 d . . . . .
O33 O 0.7727(3) 0.25790(14) 0.58324(11) 0.0707(15) Uani 1 1 d . . . . .
O26 O 0.6858(3) 0.36973(16) 0.55969(10) 0.0734(16) Uani 1 1 d . . . . .
O28 O 0.5950(2) 0.33847(15) 0.59556(12) 0.0755(17) Uani 1 1 d . . . . .
O19 O 0.8855(3) 0.31481(16) 0.65185(11) 0.0740(16) Uani 1 1 d . . . . .
O7 O 0.8480(3) 0.38155(16) 0.66865(10) 0.0794(17) Uani 1 1 d . . . . .
O36 O 0.6430(3) 0.27753(16) 0.58315(12) 0.0770(17) Uani 1 1 d D . . . .
H36 H 0.6058(11) 0.2674(13) 0.5859(13) 0.115 Uiso 1 1 d DR . . . .
O5 O 0.7545(4) 0.35447(18) 0.69960(11) 0.091(2) Uani 1 1 d . . . . .
O20 O 0.9621(3) 0.34522(16) 0.61468(12) 0.0763(16) Uani 1 1 d . . . . .
O3 O 0.7012(3) 0.40313(16) 0.66871(11) 0.0824(18) Uani 1 1 d . . . . .
O11 O 0.8015(3) 0.43715(15) 0.62713(11) 0.0738(16) Uani 1 1 d . . . . .
O35 O 0.7279(3) 0.30500(16) 0.54807(11) 0.0768(16) Uani 1 1 d D . . . .
O9 O 0.9209(3) 0.40953(16) 0.63181(12) 0.0800(17) Uani 1 1 d . . . . .
O17 O 0.6599(3) 0.30791(17) 0.68097(12) 0.0853(19) Uani 1 1 d D . . . .
H17 H 0.6229(15) 0.2977(6) 0.6837(15) 0.128 Uiso 1 1 d DR . . . .
N4 N 0.7823(4) 0.4120(2) 0.52060(14) 0.0741(19) Uani 1 1 d . . . . .
O21 O 0.9126(3) 0.39385(16) 0.58095(11) 0.0730(15) Uani 1 1 d . . . . .
O24 O 0.9688(3) 0.33215(18) 0.56226(13) 0.0896(19) Uani 1 1 d . . . . .
O1 O 0.8053(4) 0.45720(19) 0.68802(14) 0.105(2) Uani 1 1 d . . . . .
N5 N 0.7787(6) 0.3926(3) 0.5000 0.080(3) Uani 1 2 d S T P . .
O41 O 0.6781(3) 0.21792(15) 0.60777(14) 0.0866(19) Uani 1 1 d . . . . .
N3 N 0.4731(3) 0.26937(19) 0.63157(10) 0.075(2) Uani 1 1 d D . . . .
O16 O 0.6034(3) 0.35602(15) 0.65141(12) 0.0784(17) Uani 1 1 d . . . . .
O13 O 0.6695(3) 0.44644(15) 0.63190(13) 0.0846(18) Uani 1 1 d . . . . .
O18 O 0.7890(3) 0.28852(17) 0.68109(12) 0.0854(18) Uani 1 1 d . . . . .
O34 O 0.8562(3) 0.28003(18) 0.54175(12) 0.0894(19) Uani 1 1 d . . . . .
O23 O 0.6633(3) 0.43093(16) 0.58063(12) 0.0824(17) Uani 1 1 d . . . . .
O10 O 0.9106(4) 0.46227(18) 0.59645(14) 0.099(2) Uani 1 1 d . . . . .
O15 O 0.5771(3) 0.40248(16) 0.61463(14) 0.0881(19) Uani 1 1 d . . . . .
O2 O 0.7880(5) 0.4161(3) 0.71852(15) 0.129(3) Uani 1 1 d . . . . .
O8 O 0.9860(3) 0.3641(2) 0.66644(14) 0.108(2) Uani 1 1 d . . . . .
O30 O 0.6918(4) 0.23906(18) 0.67608(15) 0.103(2) Uani 1 1 d . . . . .
O4 O 0.6171(4) 0.3689(2) 0.70627(14) 0.116(3) Uani 1 1 d . . . . .
O42 O 0.5922(3) 0.3193(2) 0.54150(14) 0.101(2) Uani 1 1 d . . . . .
N1 N 0.4933(4) 0.30177(19) 0.63407(16) 0.085(2) Uani 1 1 d . . . . .
O12 O 0.7330(4) 0.48773(17) 0.59589(14) 0.101(2) Uani 1 1 d . . . . .
N2 N 0.4083(3) 0.2674(2) 0.63451(16) 0.082(2) Uani 1 1 d . . . . .
O27 O 0.5493(4) 0.39399(19) 0.56226(15) 0.104(2) Uani 1 1 d . . . . .
O14 O 0.5642(4) 0.4253(2) 0.66547(16) 0.114(3) Uani 1 1 d . . . . .
O6 O 0.8845(4) 0.3299(2) 0.70614(13) 0.116(3) Uani 1 1 d . . . . .
O2W O 0.7466(11) 0.3241(4) 0.5000 0.174(7) Uani 1 2 d DS T P . .
O1W O 0.5401(4) 0.2058(3) 0.6218(2) 0.158(4) Uani 1 1 d D . . . .
C7 C 0.7873(5) 0.4447(3) 0.51364(18) 0.085(3) Uani 1 1 d . . . . .
C10 C 0.7981(6) 0.4468(4) 0.7110(2) 0.102(4) Uani 1 1 d . . . . .
C11 C 0.8008(5) 0.4742(3) 0.73175(19) 0.090(3) Uani 1 1 d . . . . .
C13 C 0.8014(7) 0.5078(4) 0.7247(2) 0.120(5) Uani 1 1 d . . . . .
H13 H 0.8016 0.5135 0.7073 0.144 Uiso 1 1 calc R . . . .
C12 C 0.8016(7) 0.4657(3) 0.7568(2) 0.117(4) Uani 1 1 d . . . . .
H12 H 0.8024 0.4427 0.7619 0.140 Uiso 1 1 calc R . . . .
C1 C 0.4402(5) 0.3216(3) 0.6382(3) 0.138(6) Uani 1 1 d . . . . .
C8 C 0.7891(8) 0.4752(3) 0.5282(3) 0.136(5) Uani 1 1 d . . . . .
H8 H 0.7894 0.4748 0.5461 0.163 Uiso 1 1 calc R . . . .
C2 C 0.3855(6) 0.2999(3) 0.6392(4) 0.142(6) Uani 1 1 d . . . . .
C9 C 0.7905(9) 0.5054(4) 0.5148(3) 0.174(7) Uani 1 1 d . . . . .
H9 H 0.7915 0.5263 0.5236 0.208 Uiso 1 1 calc R . . . .
C3 C 0.3215(7) 0.3124(4) 0.6451(5) 0.227(13) Uani 1 1 d . . . . .
H3 H 0.2849 0.2978 0.6459 0.272 Uiso 1 1 calc R . . . .
C6 C 0.4327(8) 0.3584(4) 0.6396(6) 0.283(17) Uani 1 1 d . . . . .
H6 H 0.4675 0.3736 0.6367 0.339 Uiso 1 1 calc R . . . .
C4 C 0.3160(8) 0.3466(5) 0.6496(7) 0.34(2) Uani 1 1 d . U . . .
H4 H 0.2758 0.3553 0.6555 0.404 Uiso 1 1 calc R . . . .
C5 C 0.3690(8) 0.3692(5) 0.6457(7) 0.33(2) Uani 1 1 d . . . . .
H5 H 0.3611 0.3928 0.6472 0.394 Uiso 1 1 calc R . . . .
H1WA H 0.581(2) 0.206(3) 0.621(2) 0.10(3) Uiso 1 1 d D . . . .
H1WB H 0.518(5) 0.2235(15) 0.6248(5) 0.116 Uiso 1 1 d DR . . . .
H2W H 0.735(4) 0.318(3) 0.4862(8) 0.116 Uiso 1 1 d DR . . A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Mo2 O37 2.490(5) . ?
Mo2 O32 1.956(6) . ?
Mo2 O25 1.968(6) . ?
Mo2 O20 2.055(6) . ?
Mo2 O21 2.014(6) . ?
Mo2 O24 1.657(6) . ?
Mo12 O39 2.508(5) . ?
Mo12 O32 1.972(6) . ?
Mo12 O25 1.965(6) . ?
Mo12 O33 2.031(6) . ?
Mo12 O35 1.993(6) . ?
Mo12 O34 1.664(6) . ?
Mo11 O39 2.570(5) . ?
Mo11 O29 2.008(6) . ?
Mo11 O31 2.010(6) . ?
Mo11 O33 1.803(5) . ?
Mo11 O36 1.791(6) . ?
Mo11 O41 1.685(6) . ?
Mo1 O37 2.631(5) . ?
Mo1 O22 2.009(6) . ?
Mo1 O11 1.996(6) . ?
Mo1 O9 1.812(6) . ?
Mo1 O21 1.814(6) . ?
Mo1 O10 1.701(7) . ?
Mo8 O22 2.013(5) . ?
Mo8 O38 2.580(6) . ?
Mo8 O11 2.020(6) . ?
Mo8 O13 1.818(6) . ?
Mo8 O23 1.798(7) . ?
Mo8 O12 1.692(7) . ?
Mo3 O37 2.498(5) . ?
Mo3 O19 1.961(6) . ?
Mo3 O7 1.927(7) . ?
Mo3 O20 2.061(6) . ?
Mo3 O9 2.022(7) . ?
Mo3 O8 1.664(6) . ?
Mo5 O40 2.561(6) . ?
Mo5 O29 1.993(6) . ?
Mo5 O31 1.992(6) . ?
Mo5 O17 1.796(6) . ?
Mo5 O18 1.825(6) . ?
Mo5 O30 1.668(7) . ?
Mo10 O39 2.576(5) . ?
Mo10 O26 1.964(6) . ?
Mo10 O28 1.974(6) . ?
Mo10 O36 2.027(7) . ?
Mo10 O35 2.004(6) . ?
Mo10 O42 1.660(6) . ?
Mo9 O38 2.589(5) . ?
Mo9 O26 1.996(6) . ?
Mo9 O28 1.970(7) . ?
Mo9 O23 2.057(7) . ?
Mo9 O15 1.941(6) . ?
Mo9 O27 1.661(7) . ?
Mo7 O38 2.589(5) . ?
Mo7 O3 1.970(7) . ?
Mo7 O16 1.956(6) . ?
Mo7 O13 2.034(7) . ?
Mo7 O15 1.917(7) . ?
Mo7 O14 1.672(6) . ?
Mo4 O40 2.498(5) . ?
Mo4 O19 1.956(6) . ?
Mo4 O7 1.952(6) . ?
Mo4 O5 2.064(7) . ?
Mo4 O18 2.005(6) . ?
Mo4 O6 1.663(7) . ?
Mo6 O40 2.587(5) . ?
Mo6 O5 2.088(7) . ?
Mo6 O3 1.951(6) . ?
Mo6 O17 2.007(7) . ?
Mo6 O16 1.957(7) . ?
Mo6 O4 1.659(6) . ?
Zn4 O32 1.966(6) . ?
Zn4 O31 1.950(6) . ?
Zn4 O19 1.977(6) . ?
Zn4 N2 1.969(7) 11_665 ?
Zn2 O22 1.939(5) . ?
Zn2 O25 1.954(6) . ?
Zn2 O26 1.940(6) . ?
Zn2 N4 2.009(7) . ?
Zn3 O29 1.946(6) . ?
Zn3 O28 1.936(7) . ?
Zn3 O16 1.963(6) . ?
Zn3 N1 1.970(7) . ?
Zn1 O7 1.994(7) . ?
Zn1 O3 1.962(6) . ?
Zn1 O11 1.940(6) . ?
Zn1 O1 1.922(6) . ?
P1 O40 1.559(5) . ?
P1 O39 1.549(5) . ?
P1 O37 1.543(5) . ?
P1 O38 1.533(6) . ?
O36 H36 0.858(10) . ?
O17 H17 0.857(10) . ?
N4 N5 1.313(9) . ?
N4 C7 1.319(12) . ?
O1 C10 1.267(14) . ?
N5 N4 1.313(9) 10_556 ?
N3 N1 1.326(9) . ?
N3 N2 1.319(9) . ?
O2 C10 1.269(15) . ?
N1 C1 1.336(12) . ?
N2 Zn4 1.969(7) 11_565 ?
N2 C2 1.361(14) . ?
O2W H2W 0.783(18) . ?
O1W H1WA 0.83(5) . ?
O1W H1WB 0.831(16) . ?
C7 C7 1.419(19) 10_556 ?
C7 C8 1.405(14) . ?
C10 C11 1.518(13) . ?
C11 C13 1.351(16) . ?
C11 C12 1.346(15) . ?
C13 H13 0.9300 . ?
C13 C12 1.405(14) 8_456 ?
C12 C13 1.405(14) 8_456 ?
C12 H12 0.9300 . ?
C1 C2 1.388(16) . ?
C1 C6 1.435(19) . ?
C8 H8 0.9300 . ?
C8 C9 1.364(19) . ?
C2 C3 1.415(15) . ?
C9 C9 1.54(3) 10_556 ?
C9 H9 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.35(2) . ?
C6 H6 0.9300 . ?
C6 C5 1.39(2) . ?
C4 H4 0.9300 . ?
C4 C5 1.40(2) . ?
C5 H5 0.9300 . ?

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
O32 Mo2 O37 79.30(19) . . ?
O32 Mo2 O25 94.0(2) . . ?
O32 Mo2 O20 85.6(2) . . ?
O32 Mo2 O21 153.9(2) . . ?
O25 Mo2 O37 81.58(19) . . ?
O25 Mo2 O20 156.2(2) . . ?
O25 Mo2 O21 84.6(2) . . ?
O20 Mo2 O37 75.0(2) . . ?
O21 Mo2 O37 74.8(2) . . ?
O21 Mo2 O20 85.5(2) . . ?
O24 Mo2 O37 169.8(3) . . ?
O24 Mo2 O32 105.4(3) . . ?
O24 Mo2 O25 106.7(3) . . ?
O24 Mo2 O20 96.2(3) . . ?
O24 Mo2 O21 99.8(3) . . ?
O32 Mo12 O39 80.40(19) . . ?
O32 Mo12 O33 83.3(2) . . ?
O32 Mo12 O35 154.9(2) . . ?
O25 Mo12 O39 80.6(2) . . ?
O25 Mo12 O32 93.6(2) . . ?
O25 Mo12 O33 153.6(2) . . ?
O25 Mo12 O35 86.3(3) . . ?
O33 Mo12 O39 73.03(19) . . ?
O35 Mo12 O39 74.83(19) . . ?
O35 Mo12 O33 85.7(3) . . ?
O34 Mo12 O39 171.5(3) . . ?
O34 Mo12 O32 105.5(3) . . ?
O34 Mo12 O25 104.8(3) . . ?
O34 Mo12 O33 101.4(3) . . ?
O34 Mo12 O35 98.7(3) . . ?
O29 Mo11 O39 80.1(2) . . ?
O29 Mo11 O31 73.1(2) . . ?
O31 Mo11 O39 78.6(2) . . ?
O33 Mo11 O39 74.9(2) . . ?
O33 Mo11 O29 151.3(2) . . ?
O33 Mo11 O31 88.1(2) . . ?
O36 Mo11 O39 75.4(2) . . ?
O36 Mo11 O29 88.4(3) . . ?
O36 Mo11 O31 150.3(2) . . ?
O36 Mo11 O33 98.6(3) . . ?
O41 Mo11 O39 179.0(3) . . ?
O41 Mo11 O29 100.1(3) . . ?
O41 Mo11 O31 102.4(3) . . ?
O41 Mo11 O33 105.1(3) . . ?
O41 Mo11 O36 103.7(3) . . ?
O22 Mo1 O37 80.3(2) . . ?
O11 Mo1 O37 79.9(2) . . ?
O11 Mo1 O22 74.4(2) . . ?
O9 Mo1 O37 74.2(2) . . ?
O9 Mo1 O22 151.1(2) . . ?
O9 Mo1 O11 88.0(3) . . ?
O9 Mo1 O21 97.2(3) . . ?
O21 Mo1 O37 74.2(2) . . ?
O21 Mo1 O22 88.4(2) . . ?
O21 Mo1 O11 151.0(2) . . ?
O10 Mo1 O37 176.6(3) . . ?
O10 Mo1 O22 102.7(3) . . ?
O10 Mo1 O11 102.4(3) . . ?
O10 Mo1 O9 103.3(3) . . ?
O10 Mo1 O21 104.0(3) . . ?
O22 Mo8 O38 78.8(2) . . ?
O22 Mo8 O11 73.8(2) . . ?
O11 Mo8 O38 78.6(2) . . ?
O13 Mo8 O22 152.0(3) . . ?
O13 Mo8 O38 76.0(2) . . ?
O13 Mo8 O11 89.2(3) . . ?
O23 Mo8 O22 87.4(2) . . ?
O23 Mo8 O38 76.3(2) . . ?
O23 Mo8 O11 151.1(3) . . ?
O23 Mo8 O13 98.3(3) . . ?
O12 Mo8 O22 100.9(3) . . ?
O12 Mo8 O38 179.1(3) . . ?
O12 Mo8 O11 102.2(3) . . ?
O12 Mo8 O13 104.5(3) . . ?
O12 Mo8 O23 102.8(3) . . ?
O19 Mo3 O37 79.7(2) . . ?
O19 Mo3 O20 85.9(2) . . ?
O19 Mo3 O9 154.0(2) . . ?
O7 Mo3 O37 80.7(2) . . ?
O7 Mo3 O19 93.5(3) . . ?
O7 Mo3 O20 155.1(2) . . ?
O7 Mo3 O9 84.2(3) . . ?
O20 Mo3 O37 74.67(19) . . ?
O9 Mo3 O37 74.3(2) . . ?
O9 Mo3 O20 85.5(3) . . ?
O8 Mo3 O37 171.3(3) . . ?
O8 Mo3 O19 105.2(3) . . ?
O8 Mo3 O7 105.8(3) . . ?
O8 Mo3 O20 98.4(3) . . ?
O8 Mo3 O9 100.3(3) . . ?
O29 Mo5 O40 80.4(2) . . ?
O31 Mo5 O40 78.5(2) . . ?
O31 Mo5 O29 73.9(2) . . ?
O17 Mo5 O40 75.3(2) . . ?
O17 Mo5 O29 89.2(3) . . ?
O17 Mo5 O31 150.8(3) . . ?
O17 Mo5 O18 96.9(3) . . ?
O18 Mo5 O40 74.3(2) . . ?
O18 Mo5 O29 151.4(3) . . ?
O18 Mo5 O31 88.1(3) . . ?
O30 Mo5 O40 178.2(3) . . ?
O30 Mo5 O29 101.3(3) . . ?
O30 Mo5 O31 101.3(3) . . ?
O30 Mo5 O17 105.3(3) . . ?
O30 Mo5 O18 103.9(4) . . ?
O26 Mo10 O39 80.2(2) . . ?
O26 Mo10 O28 94.0(2) . . ?
O26 Mo10 O36 152.0(2) . . ?
O26 Mo10 O35 86.4(2) . . ?
O28 Mo10 O39 80.40(19) . . ?
O28 Mo10 O36 82.3(2) . . ?
O28 Mo10 O35 153.0(2) . . ?
O36 Mo10 O39 71.9(2) . . ?
O35 Mo10 O39 73.09(19) . . ?
O35 Mo10 O36 84.9(2) . . ?
O42 Mo10 O39 171.3(3) . . ?
O42 Mo10 O26 104.8(3) . . ?
O42 Mo10 O28 106.0(3) . . ?
O42 Mo10 O36 102.8(3) . . ?
O42 Mo10 O35 99.9(3) . . ?
O26 Mo9 O38 79.01(19) . . ?
O26 Mo9 O23 81.6(3) . . ?
O28 Mo9 O38 80.7(2) . . ?
O28 Mo9 O26 93.2(2) . . ?
O28 Mo9 O23 153.0(2) . . ?
O23 Mo9 O38 72.3(2) . . ?
O15 Mo9 O38 73.2(2) . . ?
O15 Mo9 O26 151.8(2) . . ?
O15 Mo9 O28 87.1(3) . . ?
O15 Mo9 O23 85.5(3) . . ?
O27 Mo9 O38 171.5(3) . . ?
O27 Mo9 O26 105.2(3) . . ?
O27 Mo9 O28 106.3(3) . . ?
O27 Mo9 O23 100.6(3) . . ?
O27 Mo9 O15 101.8(3) . . ?
O3 Mo7 O38 78.1(2) . . ?
O3 Mo7 O13 81.9(3) . . ?
O16 Mo7 O38 80.8(2) . . ?
O16 Mo7 O3 92.4(3) . . ?
O16 Mo7 O13 153.4(2) . . ?
O13 Mo7 O38 72.6(2) . . ?
O15 Mo7 O38 73.6(2) . . ?
O15 Mo7 O3 151.3(2) . . ?
O15 Mo7 O16 87.6(3) . . ?
O15 Mo7 O13 85.4(3) . . ?
O14 Mo7 O38 172.5(3) . . ?
O14 Mo7 O3 105.2(3) . . ?
O14 Mo7 O16 105.5(3) . . ?
O14 Mo7 O13 101.0(3) . . ?
O14 Mo7 O15 102.4(4) . . ?
O19 Mo4 O40 81.37(19) . . ?
O19 Mo4 O5 157.0(2) . . ?
O19 Mo4 O18 84.9(3) . . ?
O7 Mo4 O40 80.2(2) . . ?
O7 Mo4 O19 92.9(3) . . ?
O7 Mo4 O5 84.1(3) . . ?
O7 Mo4 O18 153.3(3) . . ?
O5 Mo4 O40 75.6(2) . . ?
O18 Mo4 O40 73.1(2) . . ?
O18 Mo4 O5 87.6(3) . . ?
O6 Mo4 O40 170.4(3) . . ?
O6 Mo4 O19 105.4(4) . . ?
O6 Mo4 O7 105.9(3) . . ?
O6 Mo4 O5 97.4(4) . . ?
O6 Mo4 O18 100.3(3) . . ?
O5 Mo6 O40 73.2(2) . . ?
O3 Mo6 O40 79.7(2) . . ?
O3 Mo6 O5 83.8(3) . . ?
O3 Mo6 O17 151.3(2) . . ?
O3 Mo6 O16 92.9(3) . . ?
O17 Mo6 O40 71.7(2) . . ?
O17 Mo6 O5 86.2(3) . . ?
O16 Mo6 O40 81.3(2) . . ?
O16 Mo6 O5 154.5(2) . . ?
O16 Mo6 O17 84.7(3) . . ?
O4 Mo6 O40 168.9(4) . . ?
O4 Mo6 O5 98.3(4) . . ?
O4 Mo6 O3 106.9(3) . . ?
O4 Mo6 O17 101.1(3) . . ?
O4 Mo6 O16 106.8(4) . . ?
O32 Zn4 O19 99.7(2) . . ?
O32 Zn4 N2 114.6(3) . 11_665 ?
O31 Zn4 O32 111.5(2) . . ?
O31 Zn4 O19 110.3(2) . . ?
O31 Zn4 N2 105.0(3) . 11_665 ?
N2 Zn4 O19 115.8(3) 11_665 . ?
O22 Zn2 O25 110.2(2) . . ?
O22 Zn2 O26 112.3(2) . . ?
O22 Zn2 N4 109.3(3) . . ?
O25 Zn2 N4 113.6(3) . . ?
O26 Zn2 O25 100.0(3) . . ?
O26 Zn2 N4 111.2(3) . . ?
O29 Zn3 O16 110.2(3) . . ?
O29 Zn3 N1 115.4(3) . . ?
O28 Zn3 O29 111.6(2) . . ?
O28 Zn3 O16 100.0(3) . . ?
O28 Zn3 N1 110.0(3) . . ?
O16 Zn3 N1 108.3(3) . . ?
O3 Zn1 O7 102.1(3) . . ?
O11 Zn1 O7 108.4(2) . . ?
O11 Zn1 O3 112.4(3) . . ?
O1 Zn1 O7 110.4(3) . . ?
O1 Zn1 O3 107.5(3) . . ?
O1 Zn1 O11 115.3(3) . . ?
O39 P1 O40 110.0(3) . . ?
O37 P1 O40 108.7(3) . . ?
O37 P1 O39 108.4(3) . . ?
O38 P1 O40 109.4(3) . . ?
O38 P1 O39 108.7(3) . . ?
O38 P1 O37 111.5(3) . . ?
Mo5 O40 Mo6 83.62(15) . . ?
Mo4 O40 Mo5 85.09(17) . . ?
Mo4 O40 Mo6 90.36(15) . . ?
P1 O40 Mo5 132.1(3) . . ?
P1 O40 Mo4 126.0(3) . . ?
P1 O40 Mo6 125.4(3) . . ?
Mo12 O39 Mo11 84.56(15) . . ?
Mo12 O39 Mo10 87.95(15) . . ?
Mo11 O39 Mo10 83.62(14) . . ?
P1 O39 Mo12 126.5(3) . . ?
P1 O39 Mo11 132.2(3) . . ?
P1 O39 Mo10 126.8(3) . . ?
Mo2 O37 Mo1 83.77(15) . . ?
Mo2 O37 Mo3 90.89(17) . . ?
Mo3 O37 Mo1 83.90(15) . . ?
P1 O37 Mo2 127.5(3) . . ?
P1 O37 Mo1 129.0(3) . . ?
P1 O37 Mo3 127.2(3) . . ?
Mo2 O32 Mo12 83.6(2) . . ?
Mo2 O32 Zn4 138.5(3) . . ?
Zn4 O32 Mo12 128.0(3) . . ?
Mo1 O22 Mo8 104.9(2) . . ?
Zn2 O22 Mo1 125.2(3) . . ?
Zn2 O22 Mo8 122.8(3) . . ?
Mo5 O29 Mo11 105.7(3) . . ?
Zn3 O29 Mo11 122.6(3) . . ?
Zn3 O29 Mo5 124.8(3) . . ?
Mo8 O38 Mo9 83.34(17) . . ?
Mo8 O38 Mo7 83.34(15) . . ?
Mo9 O38 Mo7 84.41(16) . . ?
P1 O38 Mo8 133.7(3) . . ?
P1 O38 Mo9 127.4(3) . . ?
P1 O38 Mo7 127.6(3) . . ?
Mo12 O25 Mo2 83.5(2) . . ?
Zn2 O25 Mo2 129.3(3) . . ?
Zn2 O25 Mo12 137.8(3) . . ?
Mo5 O31 Mo11 105.6(2) . . ?
Zn4 O31 Mo11 123.0(3) . . ?
Zn4 O31 Mo5 125.4(3) . . ?
Mo11 O33 Mo12 125.9(3) . . ?
Mo10 O26 Mo9 83.4(2) . . ?
Zn2 O26 Mo10 138.3(3) . . ?
Zn2 O26 Mo9 129.0(3) . . ?
Mo9 O28 Mo10 83.8(3) . . ?
Zn3 O28 Mo10 129.8(3) . . ?
Zn3 O28 Mo9 137.4(3) . . ?
Mo3 O19 Zn4 137.6(3) . . ?
Mo4 O19 Mo3 83.6(2) . . ?
Mo4 O19 Zn4 128.0(3) . . ?
Mo3 O7 Mo4 84.6(3) . . ?
Mo3 O7 Zn1 130.8(3) . . ?
Mo4 O7 Zn1 136.0(3) . . ?
Mo11 O36 Mo10 127.9(3) . . ?
Mo11 O36 H36 107.5(17) . . ?
Mo10 O36 H36 120.9(18) . . ?
Mo4 O5 Mo6 120.6(3) . . ?
Mo2 O20 Mo3 119.5(3) . . ?
Mo6 O3 Mo7 84.3(2) . . ?
Mo6 O3 Zn1 137.3(4) . . ?
Zn1 O3 Mo7 129.7(3) . . ?
Mo1 O11 Mo8 105.1(3) . . ?
Zn1 O11 Mo1 126.3(3) . . ?
Zn1 O11 Mo8 121.4(3) . . ?
Mo12 O35 Mo10 124.1(3) . . ?
Mo1 O9 Mo3 126.8(3) . . ?
Mo5 O17 Mo6 128.9(3) . . ?
Mo5 O17 H17 106.8(17) . . ?
Mo6 O17 H17 119.7(19) . . ?
N5 N4 Zn2 118.9(6) . . ?
N5 N4 C7 109.4(8) . . ?
C7 N4 Zn2 131.5(6) . . ?
Mo1 O21 Mo2 126.6(3) . . ?
C10 O1 Zn1 114.1(7) . . ?
N4 N5 N4 109.4(10) . 10_556 ?
N2 N3 N1 110.4(7) . . ?
Mo7 O16 Mo6 84.5(2) . . ?
Mo7 O16 Zn3 136.8(4) . . ?
Mo6 O16 Zn3 129.6(3) . . ?
Mo8 O13 Mo7 126.2(3) . . ?
Mo5 O18 Mo4 126.5(3) . . ?
Mo8 O23 Mo9 126.0(3) . . ?
Mo7 O15 Mo9 128.8(3) . . ?
N3 N1 Zn3 123.5(5) . . ?
N3 N1 C1 108.2(8) . . ?
C1 N1 Zn3 128.0(7) . . ?
N3 N2 Zn4 121.5(6) . 11_565 ?
N3 N2 C2 107.6(8) . . ?
C2 N2 Zn4 130.6(7) . 11_565 ?
H1WA O1W H1WB 122(10) . . ?
N4 C7 C7 105.9(5) . 10_556 ?
N4 C7 C8 131.3(10) . . ?
C8 C7 C7 122.7(7) . 10_556 ?
O1 C10 O2 127.5(9) . . ?
O1 C10 C11 116.3(12) . . ?
O2 C10 C11 116.1(11) . . ?
C13 C11 C10 118.8(11) . . ?
C12 C11 C10 121.3(12) . . ?
C12 C11 C13 119.9(9) . . ?
C11 C13 H13 119.4 . . ?
C11 C13 C12 121.2(11) . 8_456 ?
C12 C13 H13 119.4 8_456 . ?
C11 C12 C13 118.9(12) . 8_456 ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 8_456 . ?
N1 C1 C2 107.2(10) . . ?
N1 C1 C6 131.6(11) . . ?
C2 C1 C6 121.1(12) . . ?
C7 C8 H8 121.7 . . ?
C9 C8 C7 116.5(13) . . ?
C9 C8 H8 121.7 . . ?
N2 C2 C1 106.6(9) . . ?
N2 C2 C3 131.6(12) . . ?
C1 C2 C3 121.7(12) . . ?
C8 C9 C9 120.8(8) . 10_556 ?
C8 C9 H9 119.6 . . ?
C9 C9 H9 119.6 10_556 . ?
C2 C3 H3 121.6 . . ?
C4 C3 C2 116.7(13) . . ?
C4 C3 H3 121.6 . . ?
C1 C6 H6 122.9 . . ?
C5 C6 C1 114.2(15) . . ?
C5 C6 H6 122.9 . . ?
C3 C4 H4 119.1 . . ?
C3 C4 C5 121.8(14) . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 123.4(17) . . ?
C6 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 2.019
4 0 0 4.040
1 1 0 1.138
0 2 0 1.051
1 3 0 1.872
0 4 0 2.103
4 4 0 4.556
2 6 0 3.747
2 1 1 2.123
1 2 1 1.509
2 3 1 2.592
1 4 1 2.365
3 6 1 4.394
0 0 2 0.783
1 1 2 1.381
0 2 2 1.311
2 2 2 2.407
1 3 2 2.030
0 4 2 2.244
2 1 3 2.394
1 2 3 1.872
1 4 3 2.612
0 0 4 1.566
4 0 4 4.334
1 1 4 1.936
0 2 4 1.886
2 2 4 2.764
1 3 4 2.441
0 6 4 3.523
2 6 4 4.062
2 1 5 2.862
3 2 5 3.758
0 0 6 2.350
1 1 6 2.611
0 2 6 2.574
1 3 6 3.005
0 0 8 3.133
2 0 8 3.729
6 0 8 6.833
0 4 8 3.775
0 6 8 4.449
4 6 8 6.015
1 2 9 3.816
1 4 9 4.229
0 10 10 6.568
0 0 12 4.703
1 4 13 5.607
2 0 14 5.851
0 6 16 7.030

_platon_squeeze_details          
;
TITL mo_lixx170I b a mm     R = 0.08
CELL   20.1749   38.7380   52.0100     90.00     90.00     90.00
SPGR Ibam
# Solvent Accessible Volume =     24464
# Electrons Found in S.A.V. =      4163
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.061 0.359-0.002 !       2.42 eA-3
C102 0.517 0.172 0.001 !       2.09 eA-3
C103 0.500 1.000 0.168 !       1.89 eA-3
Q104 0.357 0.376 0.167 !       1.75 eA-3
C105 0.500 0.499 0.121 !       1.68 eA-3
C106 0.591 0.298 0.061 !       1.64 eA-3
C107 0.939 0.617-0.001 !       1.64 eA-3
Q108 0.890 0.101 0.069 !       1.61 eA-3
C109 0.523 0.759 0.204 !       1.60 eA-3
C110 0.500 0.501 0.078 !       1.57 eA-3
C111 0.976 0.102 0.001 !       1.52 eA-3
C112 0.921 0.040 0.414 !       1.47 eA-3
C113 0.894 0.078 0.001 !       1.45 eA-3
C114 0.925 0.852 0.000 !       1.44 eA-3
C115 0.913 0.102 0.001 !       1.41 eA-3
Q116 0.190 0.789 0.152 !       1.40 eA-3
C117 0.550 0.985 0.149 !       1.39 eA-3
C118 0.472 0.234 0.001 !       1.39 eA-3
C119 0.964 0.281 0.206 !       1.38 eA-3
C120 0.095 0.950 0.430 !       1.38 eA-3
C121 0.543 0.727 0.433 !       1.35 eA-3
C122 0.999 0.015 0.100 !       1.33 eA-3
C123 0.055 0.203-0.002 !       1.31 eA-3
C124 0.845 0.976 0.168 !       1.30 eA-3
C125 0.949 0.040 0.421 !       1.28 eA-3
C126 0.628 0.961 0.123 !       1.28 eA-3
C127 0.937 0.460 0.142 !       1.28 eA-3
C128 0.888 0.556 0.396 !       1.28 eA-3
Q129 0.606 0.423 0.363 !       1.25 eA-3
C130 0.023 0.164-0.001 !       1.24 eA-3
C131 0.382 0.573 0.078 !       1.24 eA-3
C132 0.486 0.359 0.002 !       1.23 eA-3
C133 0.364 0.055 0.093 !       1.22 eA-3
C134 0.124 0.554 0.125 !       1.22 eA-3
Q135 0.854 0.835 0.450 !       1.21 eA-3
C136 0.379 0.655 0.075 !       1.20 eA-3
Q137 0.808 0.680 0.000 !       1.20 eA-3
C138 0.298 0.716 0.249 !       1.19 eA-3
Q139 0.576 0.330 0.384 !       1.19 eA-3
C140 0.018 0.963 0.408 !       1.18 eA-3
C141 0.860 0.063 0.437 !       1.18 eA-3
C142 0.485 0.255 0.308 !       1.17 eA-3
Q143 0.849 0.156 0.000 !       1.16 eA-3
C144 0.380 0.552 0.488 !       1.16 eA-3
C145 0.269 0.227 0.001 !       1.16 eA-3
C146 0.955 0.016 0.378 !       1.15 eA-3
C147 0.918 0.361 0.485 !       1.14 eA-3
C148 0.871 0.359 0.091 !       1.14 eA-3
C149 0.136 0.024 0.158 !       1.14 eA-3
C150 0.376 0.086 0.089 !       1.14 eA-3
C151 0.900 0.047 0.004 !       1.14 eA-3
C152 0.577 0.468 0.154 !       1.13 eA-3
C153 0.051 0.547 0.062 !       1.13 eA-3
C154 0.436 0.073 0.062 !       1.12 eA-3
C155 0.970 0.493 0.347 !       1.12 eA-3
C156 0.023 0.032 0.119 !       1.12 eA-3
C157 0.529 0.039 0.184 !       1.11 eA-3
C158 0.607 0.897 0.074 !       1.11 eA-3
C159 0.687 0.961 0.142 !       1.11 eA-3
C160 0.628 0.132 0.419 !       1.11 eA-3
C161 0.250 0.250 0.250 !       1.09 eA-3
C162 0.395 0.679 0.056 !       1.09 eA-3
C163 0.437 0.977 0.448 !       1.09 eA-3
C164 0.494 0.726 0.298 !       1.08 eA-3
C165 0.662 0.149 0.436 !       1.07 eA-3
C166 0.409 0.076 0.097 !       1.07 eA-3
C167 0.575 0.375-0.002 !       1.06 eA-3
C168 0.949 0.038 0.394 !       1.06 eA-3
C169 0.502 0.719 0.001 !       1.05 eA-3
C170 0.563 0.493 0.139 !       1.05 eA-3
C171 0.822 0.805 0.246 !       1.04 eA-3
C172 0.121 0.531 0.149 !       1.02 eA-3
C173 1.000 0.502 0.457 !       1.02 eA-3
C174 0.842 0.258 0.000 !       1.02 eA-3
C175 0.404 0.695 0.024 !       1.02 eA-3
C176 0.095 0.986 0.335 !       1.01 eA-3
C177 0.142 0.400 0.396 !       1.01 eA-3
C178 0.966 0.595 0.010 !       1.01 eA-3
C179 0.465 0.502 0.057 !       1.01 eA-3
C180 0.527 0.745 0.289 !       1.01 eA-3
C181 0.287 0.047 0.147 !       0.99 eA-3
C182 0.616 0.078 0.426 !       0.99 eA-3
C183 0.550 0.781 0.000 !       0.98 eA-3
C184 0.126 0.954 0.417 !       0.98 eA-3
Q185 0.310 0.850 0.176 !       0.98 eA-3
C186 0.673 0.938 0.073 !       0.97 eA-3
C187 0.605 0.398 0.078 !       0.97 eA-3
C188 0.395 0.602 0.922 !       0.97 eA-3
C189 0.395 0.601 0.078 !       0.97 eA-3
C190 0.182 0.787 0.266 !       0.96 eA-3
C191 0.210 0.251 0.241 !       0.95 eA-3
C192 0.149 0.617 0.065 !       0.95 eA-3
Q193 0.170 0.367-0.001 !       0.95 eA-3
C194 0.954 0.991 0.371 !       0.95 eA-3
C195 0.971 0.225 0.465 !       0.95 eA-3
C196 0.691 0.763 0.017 !       0.94 eA-3
Q197 0.522 0.554 0.390 !       0.94 eA-3
C198 0.086 0.382 0.418 !       0.94 eA-3
C199 0.516 0.920 0.286 !       0.93 eA-3
;
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 -0.003 -0.007 -0.006 24442 4237 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
