# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1551708'
_audit_update_record             
;
2017-05-23 deposited with the CCDC.
2017-06-16 downloaded from the CCDC.
;
_audit_creation_date             2017-05-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'B18 H6 O60 V12, 4(C2 H10 N2), 10(O)'
_chemical_formula_sum            'C8 H46 B18 N8 O70 V12'
_chemical_formula_weight         2180.39
_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'
B B 0.0013 0.0007 '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'
V V 0.3005 0.5294 '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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.7963(11)
_cell_length_b                   14.7612(8)
_cell_length_c                   21.9272(12)
_cell_angle_alpha                90
_cell_angle_beta                 108.118(2)
_cell_angle_gamma                90
_cell_volume                     7012.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    55557
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.730
_cell_measurement_theta_min      2.784
_shelx_estimated_absorpt_T_max   0.743
_shelx_estimated_absorpt_T_min   0.722
_exptl_absorpt_coefficient_mu    1.658
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Rod-Like
_exptl_crystal_F_000             4304
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55557
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.730
_diffrn_reflns_theta_min         2.784
_diffrn_ambient_temperature      172.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5805
_reflns_number_total             6645
_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       'Bruker SMART'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.894
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         6645
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0454
_refine_ls_restrained_S_all      1.050
_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)+(0.0523P)²+83.1978P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1191
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H23 of O23, {H2A,H2B,H2C} of N2, {H3A,H3B,H3C} of N3,
  {H4A,H4B,H4C} of N4
 At 1.5 times of:
  H21 of O21, H29 of O29, {H1A1,H1A2,H1A3} of N1A, {H1B1,H1B2,H1B3} of N1B
2. Restrained distances
 C2-C1A = C4-C3
 1.47 with sigma of 0.02
 N3-C3 = N4-C4 = N2-C2 = N1A-C1A
 1.53 with sigma of 0.02
 N2-C1A
 2.47 with sigma of 0.02
 C2-N1A
 2.47 with sigma of 0.02
 N3-C4
 2.47 with sigma of 0.02
 C3-N4
 2.47 with sigma of 0.02
 N2-N1A
 3.76 with sigma of 0.02
 N3-N4
 3.76 with sigma of 0.02
 O23-O24
 2.38 with sigma of 0.02
 N1A-C1A
 1.53 with sigma of 0.02
 C2-C1A
 1.47 with sigma of 0.02
 C1B-C2
 1.47 with sigma of 0.02
 N1B-C1B
 1.53 with sigma of 0.02
 C2-N1B
 2.4 with sigma of 0.02
 O23-H23
 0.84 with sigma of 0.02
3. Others
 Fixed Sof: C1A(0.65) H1A4(0.65) H1A5(0.65) C1B(0.35) H1B4(0.35) H1B5(0.35)
 N1A(0.65) H1A1(0.65) H1A2(0.65) H1A3(0.65) N1B(0.35) H1B1(0.35) H1B2(0.35)
 H1B3(0.35)
4.a Rotating group:
 O23(H23)
4.b Secondary CH2 refined with riding coordinates:
 C1A(H1A4,H1A5), C1B(H1B4,H1B5), C3(H3D,H3E), C4(H4D,H4E)
4.c Idealised Me refined as rotating group:
 N1A(H1A1,H1A2,H1A3), N1B(H1B1,H1B2,H1B3), N2(H2A,H2B,H2C), N3(H3A,H3B,H3C),
 N4(H4A,H4B,H4C)
4.d Idealised tetrahedral OH refined as rotating group:
 O21(H21), O29(H29)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
V1 V 0.16802(3) 0.73750(4) 0.33548(3) 0.01117(15) Uani 1 1 d . . . . .
V2 V 0.29705(3) 0.66601(4) 0.36022(3) 0.01140(15) Uani 1 1 d . . . . .
V3 V 0.31284(3) 0.86415(4) 0.39314(3) 0.01100(15) Uani 1 1 d . . . . .
V4 V 0.19391(3) 0.51039(4) 0.50021(3) 0.01139(15) Uani 1 1 d . . . . .
V5 V 0.17392(3) 0.94999(4) 0.42605(3) 0.01230(16) Uani 1 1 d . . . . .
V6 V 0.41517(3) 0.70563(4) 0.58931(3) 0.01118(15) Uani 1 1 d . . . . .
B1 B 0.0914(2) 0.5221(3) 0.2760(2) 0.0144(9) Uani 1 1 d . . . . .
B2 B 0.1925(2) 0.5325(3) 0.3596(2) 0.0131(9) Uani 1 1 d . . . . .
B3 B 0.2947(2) 0.4887(3) 0.4337(2) 0.0143(9) Uani 1 1 d . . . . .
B4 B 0.3950(2) 0.4083(3) 0.4742(2) 0.0177(10) Uani 1 1 d . . . . .
B5 B 0.3957(2) 0.5762(3) 0.4739(2) 0.0144(9) Uani 1 1 d . . . . .
B6 B 0.4214(2) 0.7332(3) 0.4525(2) 0.0133(9) Uani 1 1 d . . . . .
B7 B 0.4885(2) 0.8607(3) 0.4414(2) 0.0151(9) Uani 1 1 d . . . . .
B8 B 0.4267(2) 0.8795(3) 0.5160(2) 0.0124(9) Uani 1 1 d . . . . .
B9 B 0.40408(19) 0.9101(3) 0.6178(2) 0.0106(8) Uani 1 1 d . . . . .
O1 O 0.21505(12) 0.62478(18) 0.35382(13) 0.0139(6) Uani 1 1 d . . . . .
O1W O 0.250000 0.750000 0.500000 0.137(5) Uani 1 2 d S . P . .
O2 O 0.13073(13) 0.7419(2) 0.25902(14) 0.0214(7) Uani 1 1 d . . . . .
O2W O 0.500000 0.7785(4) 0.750000 0.0404(13) Uani 1 2 d S T P . .
O3 O 0.27473(12) 0.51333(19) 0.48902(13) 0.0145(6) Uani 1 1 d . . . . .
O3W O 0.1066(3) 0.3020(4) 0.2285(4) 0.092(2) Uani 1 1 d . . . . .
O4 O 0.31202(13) 0.6444(2) 0.29317(14) 0.0204(6) Uani 1 1 d . . . . .
O4W O 0.2642(2) 0.3882(4) 0.2803(2) 0.0650(15) Uani 1 1 d G . . . .
O5 O 0.35737(12) 0.74954(19) 0.41105(13) 0.0145(6) Uani 1 1 d . . . . .
O5W O 0.2604(3) 0.2520(4) 0.4271(4) 0.098(2) Uani 1 1 d . . . . .
O6 O 0.14555(13) 0.84376(19) 0.37358(13) 0.0157(6) Uani 1 1 d . . . . .
O6W O 0.5068(6) 0.6686(5) 0.3477(4) 0.149(4) Uani 1 1 d . . . . .
O7 O 0.13975(15) 1.0367(2) 0.38414(16) 0.0262(7) Uani 1 1 d . . . . .
O8 O 0.25564(12) 0.94044(19) 0.41772(13) 0.0147(6) Uani 1 1 d . . . . .
O9 O 0.33438(14) 0.9173(2) 0.33866(14) 0.0197(6) Uani 1 1 d . . . . .
O10 O 0.36462(12) 0.91056(19) 0.47643(13) 0.0136(6) Uani 1 1 d . . . . .
O11 O 0.44303(12) 0.92061(18) 0.57831(13) 0.0121(5) Uani 1 1 d . . . . .
O12 O 0.34486(12) 0.96335(18) 0.59387(13) 0.0119(5) Uani 1 1 d . . . . .
O13 O 0.38844(12) 0.81412(18) 0.62284(13) 0.0132(6) Uani 1 1 d . . . . .
O14 O 0.48318(13) 0.6779(2) 0.63656(14) 0.0190(6) Uani 1 1 d . . . . .
O16 O 0.42718(12) 0.77707(18) 0.51692(13) 0.0126(6) Uani 1 1 d . . . . .
O17 O 0.38298(12) 0.60426(19) 0.53324(13) 0.0145(6) Uani 1 1 d . . . . .
O18 O 0.43600(12) 0.63924(19) 0.45771(13) 0.0140(6) Uani 1 1 d . . . . .
O19 O 0.46446(13) 0.7772(2) 0.42309(14) 0.0169(6) Uani 1 1 d . . . . .
O20 O 0.47331(12) 0.90946(19) 0.48645(13) 0.0146(6) Uani 1 1 d . . . . .
O21 O 0.52967(14) 0.8940(2) 0.41225(15) 0.0229(7) Uani 1 1 d . . . . .
H21 H 0.537919 0.948256 0.423122 0.034 Uiso 1 1 calc R U . . .
O22 O 0.42684(13) 0.48734(19) 0.48434(14) 0.0171(6) Uani 1 1 d . . . . .
O23 O 0.42569(15) 0.3269(2) 0.48898(19) 0.0334(9) Uani 1 1 d D . . . .
H23 H 0.461928 0.334076 0.500243 0.040 Uiso 1 1 d DR U . . .
O24 O 0.33251(13) 0.40464(19) 0.44907(15) 0.0191(6) Uani 1 1 d D . . . .
O25 O 0.33380(12) 0.56559(18) 0.42158(13) 0.0123(6) Uani 1 1 d . . . . .
O26 O 0.24237(12) 0.46956(18) 0.37920(13) 0.0132(6) Uani 1 1 d . . . . .
O27 O 0.15198(12) 0.50368(19) 0.29607(13) 0.0148(6) Uani 1 1 d . . . . .
O28 O 0.06117(12) 0.55696(19) 0.31606(13) 0.0145(6) Uani 1 1 d . . . . .
O29 O 0.05910(13) 0.5040(2) 0.21286(14) 0.0220(7) Uani 1 1 d . . . . .
H29 H 0.021626 0.516247 0.206030 0.033 Uiso 1 1 calc R U . . .
O30 O 0.17557(14) 0.4071(2) 0.51105(15) 0.0199(6) Uani 1 1 d . . . . .
O31 O 0.25087(12) 0.77851(19) 0.34834(13) 0.0137(6) Uani 1 1 d . . . . .
C1A C 0.3241(3) 0.1218(5) 0.3366(4) 0.0245(15) Uiso 0.65 1 d D . P A 1
H1A4 H 0.329037 0.085595 0.300449 0.029 Uiso 0.65 1 calc R U P A 1
H1A5 H 0.301309 0.084675 0.359326 0.029 Uiso 0.65 1 calc R U P A 1
C1B C 0.3255(6) 0.1604(11) 0.3562(6) 0.030(3) Uiso 0.35 1 d D . P A 2
H1B4 H 0.315778 0.225260 0.347022 0.036 Uiso 0.35 1 calc R U P A 2
H1B5 H 0.302991 0.138242 0.385313 0.036 Uiso 0.35 1 calc R U P A 2
C2 C 0.3894(2) 0.1477(3) 0.3839(2) 0.0324(11) Uani 1 1 d D . . . .
H2D H 0.413361 0.182875 0.361372 0.039 Uiso 1 1 calc R U . A 1
H2E H 0.385200 0.184073 0.420216 0.039 Uiso 1 1 calc R U . A 1
C3 C 0.4202(4) 0.4733(6) 0.3429(4) 0.092(3) Uani 1 1 d D . . . .
H3D H 0.410356 0.412034 0.355326 0.110 Uiso 1 1 calc R U . . .
H3E H 0.389499 0.516218 0.349903 0.110 Uiso 1 1 calc R U . . .
C4 C 0.4165(4) 0.4735(8) 0.2767(4) 0.087(3) Uani 1 1 d D . . . .
H4D H 0.436101 0.418619 0.265830 0.105 Uiso 1 1 calc R U . . .
H4E H 0.437153 0.527700 0.266290 0.105 Uiso 1 1 calc R U . . .
N1A N 0.2889(3) 0.2058(4) 0.3116(3) 0.0276(13) Uiso 0.65 1 d D . P A 1
H1A1 H 0.279440 0.234526 0.344092 0.041 Uiso 0.65 1 calc R U P A 1
H1A2 H 0.253431 0.191276 0.280142 0.041 Uiso 0.65 1 calc R U P A 1
H1A3 H 0.312155 0.242991 0.295377 0.041 Uiso 0.65 1 calc R U P A 1
N1B N 0.3083(5) 0.1062(8) 0.2953(5) 0.024(2) Uiso 0.35 1 d D . P A 2
H1B1 H 0.329453 0.127392 0.269232 0.037 Uiso 0.35 1 calc R U P A 2
H1B2 H 0.267037 0.111503 0.275033 0.037 Uiso 0.35 1 calc R U P A 2
H1B3 H 0.317955 0.046943 0.304639 0.037 Uiso 0.35 1 calc R U P A 2
N2 N 0.42009(16) 0.0597(3) 0.40693(18) 0.0214(8) Uani 1 1 d D . . . .
H2A H 0.423406 0.027082 0.372926 0.026 Uiso 1 1 calc R U . . .
H2B H 0.397253 0.028045 0.427118 0.026 Uiso 1 1 calc R U . . .
H2C H 0.458393 0.070024 0.434855 0.026 Uiso 1 1 calc R U . . .
N3 N 0.4879(2) 0.5019(4) 0.3864(2) 0.0460(13) Uani 1 1 d D . . . .
H3A H 0.499517 0.553320 0.370393 0.055 Uiso 1 1 calc R U . . .
H3B H 0.514895 0.456574 0.386331 0.055 Uiso 1 1 calc R U . . .
H3C H 0.487727 0.512092 0.427301 0.055 Uiso 1 1 calc R U . . .
N4 N 0.3498(3) 0.4750(7) 0.2414(3) 0.097(3) Uani 1 1 d D . . . .
H4A H 0.344029 0.467969 0.198726 0.116 Uiso 1 1 calc R U . . .
H4B H 0.333482 0.528820 0.248290 0.116 Uiso 1 1 calc R U . . .
H4C H 0.330788 0.428951 0.255534 0.116 Uiso 1 1 calc R U . . .


_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
V1 V2 3.0112(9) . ?
V1 V6 2.9943(10) 7_566 ?
V1 O1 1.952(3) . ?
V1 O2 1.628(3) . ?
V1 O6 1.920(3) . ?
V1 O13 1.950(3) 7_566 ?
V1 O31 1.919(3) . ?
V2 V3 3.0072(9) . ?
V2 O1 1.929(3) . ?
V2 O4 1.641(3) . ?
V2 O5 1.924(3) . ?
V2 O25 2.002(3) . ?
V2 O31 1.940(3) . ?
V3 V4 3.0243(10) 7_566 ?
V3 O5 1.949(3) . ?
V3 O8 1.923(3) . ?
V3 O9 1.627(3) . ?
V3 O10 1.964(3) . ?
V3 O31 1.922(3) . ?
V4 V5 3.0007(9) 7_566 ?
V4 O3 1.933(3) . ?
V4 O8 1.950(3) 7_566 ?
V4 O10 1.957(3) 7_566 ?
V4 O12 2.013(3) 7_566 ?
V4 O30 1.618(3) . ?
V5 V6 3.0149(9) 7_566 ?
V5 O3 1.943(3) 7_566 ?
V5 O6 1.933(3) . ?
V5 O7 1.626(3) . ?
V5 O8 1.933(3) . ?
V5 O17 1.960(3) 7_566 ?
V6 O6 1.952(3) 7_566 ?
V6 O13 1.938(3) . ?
V6 O14 1.627(3) . ?
V6 O16 1.994(3) . ?
V6 O17 1.931(3) . ?
B1 O27 1.341(5) . ?
B1 O28 1.374(6) . ?
B1 O29 1.377(5) . ?
B2 O1 1.476(5) . ?
B2 O12 1.519(5) 7_566 ?
B2 O26 1.427(5) . ?
B2 O27 1.474(5) . ?
B3 O3 1.468(5) . ?
B3 O24 1.488(5) . ?
B3 O25 1.516(5) . ?
B3 O26 1.430(5) . ?
B4 O22 1.356(6) . ?
B4 O23 1.376(6) . ?
B4 O24 1.360(6) . ?
B5 O17 1.478(5) . ?
B5 O18 1.428(5) . ?
B5 O22 1.475(5) . ?
B5 O25 1.524(5) . ?
B6 O5 1.480(5) . ?
B6 O16 1.522(5) . ?
B6 O18 1.423(5) . ?
B6 O19 1.481(5) . ?
B7 O19 1.357(6) . ?
B7 O20 1.352(6) . ?
B7 O21 1.380(6) . ?
B8 O10 1.484(5) . ?
B8 O11 1.435(5) . ?
B8 O16 1.512(5) . ?
B8 O20 1.474(5) . ?
B9 O11 1.429(5) . ?
B9 O12 1.508(5) . ?
B9 O13 1.474(5) . ?
B9 O28 1.500(5) 7_566 ?
O21 H21 0.8400 . ?
O23 H23 0.7924 . ?
O29 H29 0.8400 . ?
C1A H1A4 0.9900 . ?
C1A H1A5 0.9900 . ?
C1A C2 1.574(8) . ?
C1A N1A 1.486(8) . ?
C1B H1B4 0.9900 . ?
C1B H1B5 0.9900 . ?
C1B C2 1.405(12) . ?
C1B N1B 1.501(14) . ?
C2 H2D 0.9900 . ?
C2 H2E 0.9900 . ?
C2 N2 1.487(6) . ?
C3 H3D 0.9900 . ?
C3 H3E 0.9900 . ?
C3 C4 1.428(10) . ?
C3 N3 1.599(10) . ?
C4 H4D 0.9900 . ?
C4 H4E 0.9900 . ?
C4 N4 1.476(10) . ?
N1A H1A1 0.9100 . ?
N1A H1A2 0.9100 . ?
N1A H1A3 0.9100 . ?
N1B H1B1 0.9100 . ?
N1B H1B2 0.9100 . ?
N1B H1B3 0.9100 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?

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
V6 V1 V2 138.54(3) 7_566 . ?
O1 V1 V2 38.84(8) . . ?
O1 V1 V6 121.79(9) . 7_566 ?
O1 V1 O13 88.32(12) . 7_566 ?
O2 V1 V2 111.56(11) . . ?
O2 V1 V6 109.80(11) . 7_566 ?
O2 V1 O1 108.87(14) . . ?
O2 V1 O6 106.92(14) . . ?
O2 V1 O13 106.78(14) . 7_566 ?
O2 V1 O31 108.28(14) . . ?
O6 V1 V2 125.85(9) . . ?
O6 V1 V6 39.73(9) . 7_566 ?
O6 V1 O1 144.12(12) . . ?
O6 V1 O13 79.10(12) . 7_566 ?
O13 V1 V2 121.91(8) 7_566 . ?
O13 V1 V6 39.48(8) 7_566 7_566 ?
O31 V1 V2 38.96(8) . . ?
O31 V1 V6 126.41(9) . 7_566 ?
O31 V1 O1 77.66(11) . . ?
O31 V1 O6 93.55(12) . . ?
O31 V1 O13 144.80(12) . 7_566 ?
V3 V2 V1 74.91(2) . . ?
O1 V2 V1 39.40(8) . . ?
O1 V2 V3 111.42(9) . . ?
O1 V2 O25 90.51(11) . . ?
O1 V2 O31 77.71(12) . . ?
O4 V2 V1 111.74(11) . . ?
O4 V2 V3 111.21(12) . . ?
O4 V2 O1 109.89(14) . . ?
O4 V2 O5 109.49(14) . . ?
O4 V2 O25 107.32(14) . . ?
O4 V2 O31 107.56(14) . . ?
O5 V2 V1 111.22(9) . . ?
O5 V2 V3 39.36(8) . . ?
O5 V2 O1 138.28(12) . . ?
O5 V2 O25 90.63(11) . . ?
O5 V2 O31 77.84(11) . . ?
O25 V2 V1 124.18(8) . . ?
O25 V2 V3 124.40(8) . . ?
O31 V2 V1 38.45(8) . . ?
O31 V2 V3 38.66(8) . . ?
O31 V2 O25 145.11(12) . . ?
V2 V3 V4 138.60(3) . 7_566 ?
O5 V3 V2 38.75(8) . . ?
O5 V3 V4 121.62(9) . 7_566 ?
O5 V3 O10 89.47(12) . . ?
O8 V3 V2 126.59(9) . . ?
O8 V3 V4 38.96(8) . 7_566 ?
O8 V3 O5 143.91(12) . . ?
O8 V3 O10 78.39(11) . . ?
O8 V3 O31 94.23(12) . . ?
O9 V3 V2 109.50(11) . . ?
O9 V3 V4 111.82(11) . 7_566 ?
O9 V3 O5 108.02(14) . . ?
O9 V3 O8 108.00(14) . . ?
O9 V3 O10 106.44(14) . . ?
O9 V3 O31 106.47(14) . . ?
O10 V3 V2 123.70(9) . . ?
O10 V3 V4 39.44(8) . 7_566 ?
O31 V3 V2 39.08(8) . . ?
O31 V3 V4 126.29(9) . 7_566 ?
O31 V3 O5 77.65(11) . . ?
O31 V3 O10 146.95(12) . . ?
V5 V4 V3 75.41(2) 7_566 7_566 ?
O3 V4 V3 111.35(9) . 7_566 ?
O3 V4 V5 39.39(8) . 7_566 ?
O3 V4 O8 78.28(12) . 7_566 ?
O3 V4 O10 140.72(12) . 7_566 ?
O3 V4 O12 89.86(11) . 7_566 ?
O8 V4 V3 38.33(8) 7_566 7_566 ?
O8 V4 V5 39.18(8) 7_566 7_566 ?
O8 V4 O10 77.93(11) 7_566 7_566 ?
O8 V4 O12 145.00(12) 7_566 7_566 ?
O10 V4 V3 39.61(8) 7_566 7_566 ?
O10 V4 V5 113.26(8) 7_566 7_566 ?
O10 V4 O12 92.04(11) 7_566 7_566 ?
O12 V4 V3 124.25(8) 7_566 7_566 ?
O12 V4 V5 124.18(8) 7_566 7_566 ?
O30 V4 V3 112.70(11) . 7_566 ?
O30 V4 V5 111.50(11) . 7_566 ?
O30 V4 O3 109.86(14) . . ?
O30 V4 O8 108.69(14) . 7_566 ?
O30 V4 O10 107.17(14) . 7_566 ?
O30 V4 O12 106.31(14) . 7_566 ?
V4 V5 V6 137.50(3) 7_566 7_566 ?
O3 V5 V4 39.16(8) 7_566 7_566 ?
O3 V5 V6 120.23(9) 7_566 7_566 ?
O3 V5 O17 87.94(12) 7_566 7_566 ?
O6 V5 V4 124.94(9) . 7_566 ?
O6 V5 V6 39.33(8) . 7_566 ?
O6 V5 O3 141.87(12) . 7_566 ?
O6 V5 O8 92.21(12) . . ?
O6 V5 O17 78.07(12) . 7_566 ?
O7 V5 V4 112.05(12) . 7_566 ?
O7 V5 V6 110.42(12) . 7_566 ?
O7 V5 O3 111.24(15) . 7_566 ?
O7 V5 O6 106.81(15) . . ?
O7 V5 O8 108.09(15) . . ?
O7 V5 O17 108.09(15) . 7_566 ?
O8 V5 V4 39.59(8) . 7_566 ?
O8 V5 V6 124.71(9) . 7_566 ?
O8 V5 O3 78.45(12) . 7_566 ?
O8 V5 O17 143.82(12) . 7_566 ?
O17 V5 V4 122.01(9) 7_566 7_566 ?
O17 V5 V6 38.86(8) 7_566 7_566 ?
V1 V6 V5 75.83(2) 7_566 7_566 ?
O6 V6 V1 38.96(9) 7_566 7_566 ?
O6 V6 V5 38.89(8) 7_566 7_566 ?
O6 V6 O16 145.08(12) 7_566 . ?
O13 V6 V1 39.79(8) . 7_566 ?
O13 V6 V5 113.06(8) . 7_566 ?
O13 V6 O6 78.64(12) . 7_566 ?
O13 V6 O16 90.13(12) . . ?
O14 V6 V1 111.18(11) . 7_566 ?
O14 V6 V5 110.77(11) . 7_566 ?
O14 V6 O6 107.42(14) . 7_566 ?
O14 V6 O13 108.46(14) . . ?
O14 V6 O16 107.49(14) . . ?
O14 V6 O17 107.97(14) . . ?
O16 V6 V1 123.87(8) . 7_566 ?
O16 V6 V5 124.64(8) . 7_566 ?
O17 V6 V1 112.81(9) . 7_566 ?
O17 V6 V5 39.55(8) . 7_566 ?
O17 V6 O6 78.33(12) . 7_566 ?
O17 V6 O13 141.26(12) . . ?
O17 V6 O16 91.26(12) . . ?
O27 B1 O28 122.4(4) . . ?
O27 B1 O29 117.7(4) . . ?
O28 B1 O29 119.9(4) . . ?
O1 B2 O12 107.7(3) . 7_566 ?
O26 B2 O1 111.1(3) . . ?
O26 B2 O12 112.6(3) . 7_566 ?
O26 B2 O27 107.6(3) . . ?
O27 B2 O1 108.5(3) . . ?
O27 B2 O12 109.2(3) . 7_566 ?
O3 B3 O24 109.0(3) . . ?
O3 B3 O25 108.0(3) . . ?
O24 B3 O25 109.5(3) . . ?
O26 B3 O3 110.3(3) . . ?
O26 B3 O24 107.4(3) . . ?
O26 B3 O25 112.6(3) . . ?
O22 B4 O23 120.4(4) . . ?
O24 B4 O22 122.7(4) . . ?
O24 B4 O23 116.9(4) . . ?
O17 B5 O25 107.6(3) . . ?
O18 B5 O17 110.7(3) . . ?
O18 B5 O22 107.6(3) . . ?
O18 B5 O25 113.4(3) . . ?
O22 B5 O17 109.2(3) . . ?
O22 B5 O25 108.3(3) . . ?
O5 B6 O16 106.5(3) . . ?
O18 B6 O5 111.7(3) . . ?
O18 B6 O16 112.9(3) . . ?
O18 B6 O19 107.0(3) . . ?
O19 B6 O5 108.7(3) . . ?
O19 B6 O16 109.9(3) . . ?
O19 B7 O21 117.2(4) . . ?
O20 B7 O19 121.9(4) . . ?
O20 B7 O21 120.9(4) . . ?
O10 B8 O16 108.6(3) . . ?
O11 B8 O10 110.1(3) . . ?
O11 B8 O16 114.3(3) . . ?
O11 B8 O20 106.4(3) . . ?
O20 B8 O10 109.7(3) . . ?
O20 B8 O16 107.6(3) . . ?
O11 B9 O12 113.0(3) . . ?
O11 B9 O13 111.1(3) . . ?
O11 B9 O28 108.1(3) . 7_566 ?
O13 B9 O12 108.4(3) . . ?
O13 B9 O28 107.8(3) . 7_566 ?
O28 B9 O12 108.3(3) 7_566 . ?
V2 O1 V1 101.76(13) . . ?
B2 O1 V1 128.4(2) . . ?
B2 O1 V2 129.9(2) . . ?
V4 O3 V5 101.45(13) . 7_566 ?
B3 O3 V4 130.7(2) . . ?
B3 O3 V5 127.7(2) . 7_566 ?
V2 O5 V3 101.89(12) . . ?
B6 O5 V2 130.0(2) . . ?
B6 O5 V3 128.1(2) . . ?
V1 O6 V5 146.75(16) . . ?
V1 O6 V6 101.30(13) . 7_566 ?
V5 O6 V6 101.79(13) . 7_566 ?
V3 O8 V4 102.71(12) . 7_566 ?
V3 O8 V5 145.79(16) . . ?
V5 O8 V4 101.24(13) . 7_566 ?
V4 O10 V3 100.95(12) 7_566 . ?
B8 O10 V3 128.6(2) . . ?
B8 O10 V4 129.4(2) . 7_566 ?
B9 O11 B8 120.4(3) . . ?
B2 O12 V4 121.4(2) 7_566 7_566 ?
B9 O12 V4 121.2(2) . 7_566 ?
B9 O12 B2 114.5(3) . 7_566 ?
V6 O13 V1 100.73(12) . 7_566 ?
B9 O13 V1 128.4(2) . 7_566 ?
B9 O13 V6 130.9(2) . . ?
B6 O16 V6 121.3(2) . . ?
B8 O16 V6 122.5(2) . . ?
B8 O16 B6 114.5(3) . . ?
V6 O17 V5 101.59(13) . 7_566 ?
B5 O17 V5 128.7(2) . 7_566 ?
B5 O17 V6 129.7(2) . . ?
B6 O18 B5 120.2(3) . . ?
B7 O19 B6 122.1(3) . . ?
B7 O20 B8 123.0(3) . . ?
B7 O21 H21 109.5 . . ?
B4 O22 B5 122.2(3) . . ?
B4 O23 H23 111.1 . . ?
B4 O24 B3 121.3(3) . . ?
B3 O25 V2 121.7(2) . . ?
B3 O25 B5 113.7(3) . . ?
B5 O25 V2 121.7(2) . . ?
B2 O26 B3 120.2(3) . . ?
B1 O27 B2 122.0(3) . . ?
B1 O28 B9 121.3(3) . 7_566 ?
B1 O29 H29 109.5 . . ?
V1 O31 V2 102.59(13) . . ?
V1 O31 V3 144.67(16) . . ?
V3 O31 V2 102.26(12) . . ?
H1A4 C1A H1A5 108.2 . . ?
C2 C1A H1A4 109.8 . . ?
C2 C1A H1A5 109.8 . . ?
N1A C1A H1A4 109.8 . . ?
N1A C1A H1A5 109.8 . . ?
N1A C1A C2 109.4(5) . . ?
H1B4 C1B H1B5 108.8 . . ?
C2 C1B H1B4 110.7 . . ?
C2 C1B H1B5 110.7 . . ?
C2 C1B N1B 105.2(10) . . ?
N1B C1B H1B4 110.7 . . ?
N1B C1B H1B5 110.7 . . ?
C1A C2 H2D 110.7 . . ?
C1A C2 H2E 110.7 . . ?
C1B C2 N2 125.3(7) . . ?
H2D C2 H2E 108.8 . . ?
N2 C2 C1A 105.1(4) . . ?
N2 C2 H2D 110.7 . . ?
N2 C2 H2E 110.7 . . ?
H3D C3 H3E 108.1 . . ?
C4 C3 H3D 109.6 . . ?
C4 C3 H3E 109.6 . . ?
C4 C3 N3 110.3(7) . . ?
N3 C3 H3D 109.6 . . ?
N3 C3 H3E 109.6 . . ?
C3 C4 H4D 110.8 . . ?
C3 C4 H4E 110.8 . . ?
C3 C4 N4 104.9(7) . . ?
H4D C4 H4E 108.8 . . ?
N4 C4 H4D 110.8 . . ?
N4 C4 H4E 110.8 . . ?
C1A N1A H1A1 109.5 . . ?
C1A N1A H1A2 109.5 . . ?
C1A N1A H1A3 109.5 . . ?
H1A1 N1A H1A2 109.5 . . ?
H1A1 N1A H1A3 109.5 . . ?
H1A2 N1A H1A3 109.5 . . ?
C1B N1B H1B1 109.5 . . ?
C1B N1B H1B2 109.5 . . ?
C1B N1B H1B3 109.5 . . ?
H1B1 N1B H1B2 109.5 . . ?
H1B1 N1B H1B3 109.5 . . ?
H1B2 N1B H1B3 109.5 . . ?
C2 N2 H2A 109.5 . . ?
C2 N2 H2B 109.5 . . ?
C2 N2 H2C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C3 N3 H3A 109.5 . . ?
C3 N3 H3B 109.5 . . ?
C3 N3 H3C 109.5 . . ?
H3A N3 H3B 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C4 N4 H4A 109.5 . . ?
C4 N4 H4B 109.5 . . ?
C4 N4 H4C 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 B2 O26 B3 50.4(5) . . . . ?
O1 B2 O27 B1 -87.7(4) . . . . ?
O3 B3 O24 B4 -93.0(4) . . . . ?
O3 B3 O25 V2 -92.6(3) . . . . ?
O3 B3 O25 B5 68.5(4) . . . . ?
O3 B3 O26 B2 51.0(5) . . . . ?
O5 B6 O16 V6 95.2(3) . . . . ?
O5 B6 O16 B8 -70.5(4) . . . . ?
O5 B6 O18 B5 -50.1(5) . . . . ?
O5 B6 O19 B7 96.7(4) . . . . ?
O10 B8 O11 B9 56.7(5) . . . . ?
O10 B8 O16 V6 -98.3(3) . . . . ?
O10 B8 O16 B6 67.2(4) . . . . ?
O10 B8 O20 B7 -87.7(4) . . . . ?
O11 B8 O10 V3 -169.6(2) . . . . ?
O11 B8 O10 V4 -3.4(5) . . . 7_566 ?
O11 B8 O16 V6 25.1(4) . . . . ?
O11 B8 O16 B6 -169.4(3) . . . . ?
O11 B8 O20 B7 153.2(3) . . . . ?
O11 B9 O12 V4 29.4(4) . . . 7_566 ?
O11 B9 O12 B2 -169.7(3) . . . 7_566 ?
O11 B9 O13 V1 -174.6(2) . . . 7_566 ?
O11 B9 O13 V6 3.6(5) . . . . ?
O12 B2 O1 V1 -50.9(4) 7_566 . . . ?
O12 B2 O1 V2 130.6(3) 7_566 . . . ?
O12 B2 O26 B3 -70.5(4) 7_566 . . . ?
O12 B2 O27 B1 29.4(5) 7_566 . . . ?
O12 B9 O11 B8 -71.8(4) . . . . ?
O12 B9 O13 V1 -49.9(4) . . . 7_566 ?
O12 B9 O13 V6 128.3(3) . . . . ?
O13 B9 O11 B8 50.2(4) . . . . ?
O13 B9 O12 V4 -94.2(3) . . . 7_566 ?
O13 B9 O12 B2 66.7(4) . . . 7_566 ?
O16 B6 O5 V2 -129.5(3) . . . . ?
O16 B6 O5 V3 51.5(4) . . . . ?
O16 B6 O18 B5 69.9(4) . . . . ?
O16 B6 O19 B7 -19.5(5) . . . . ?
O16 B8 O10 V3 -43.7(4) . . . . ?
O16 B8 O10 V4 122.5(3) . . . 7_566 ?
O16 B8 O11 B9 -65.9(5) . . . . ?
O16 B8 O20 B7 30.3(5) . . . . ?
O17 B5 O18 B6 -53.1(5) . . . . ?
O17 B5 O22 B4 87.7(4) . . . . ?
O17 B5 O25 V2 94.9(3) . . . . ?
O17 B5 O25 B3 -66.2(4) . . . . ?
O18 B5 O17 V5 174.5(2) . . . 7_566 ?
O18 B5 O17 V6 -3.0(5) . . . . ?
O18 B5 O22 B4 -152.0(4) . . . . ?
O18 B5 O25 V2 -27.8(4) . . . . ?
O18 B5 O25 B3 171.1(3) . . . . ?
O18 B6 O5 V2 -5.8(5) . . . . ?
O18 B6 O5 V3 175.3(2) . . . . ?
O18 B6 O16 V6 -27.8(4) . . . . ?
O18 B6 O16 B8 166.5(3) . . . . ?
O18 B6 O19 B7 -142.5(4) . . . . ?
O19 B6 O5 V2 112.1(3) . . . . ?
O19 B6 O5 V3 -66.8(4) . . . . ?
O19 B6 O16 V6 -147.2(2) . . . . ?
O19 B6 O16 B8 47.1(4) . . . . ?
O19 B6 O18 B5 -169.0(3) . . . . ?
O19 B7 O20 B8 -4.3(6) . . . . ?
O20 B7 O19 B6 -1.7(6) . . . . ?
O20 B8 O10 V3 73.7(4) . . . . ?
O20 B8 O10 V4 -120.1(3) . . . 7_566 ?
O20 B8 O11 B9 175.5(3) . . . . ?
O20 B8 O16 V6 143.0(2) . . . . ?
O20 B8 O16 B6 -51.5(4) . . . . ?
O21 B7 O19 B6 177.9(4) . . . . ?
O21 B7 O20 B8 176.0(4) . . . . ?
O22 B4 O24 B3 -2.8(7) . . . . ?
O22 B5 O17 V5 -67.2(4) . . . 7_566 ?
O22 B5 O17 V6 115.3(3) . . . . ?
O22 B5 O18 B6 -172.4(3) . . . . ?
O22 B5 O25 V2 -147.1(2) . . . . ?
O22 B5 O25 B3 51.8(4) . . . . ?
O23 B4 O22 B5 -175.2(4) . . . . ?
O23 B4 O24 B3 177.7(4) . . . . ?
O24 B3 O3 V4 -110.2(3) . . . . ?
O24 B3 O3 V5 64.8(4) . . . 7_566 ?
O24 B3 O25 V2 148.8(2) . . . . ?
O24 B3 O25 B5 -50.1(4) . . . . ?
O24 B3 O26 B2 169.7(3) . . . . ?
O24 B4 O22 B5 5.2(7) . . . . ?
O25 B3 O3 V4 130.9(3) . . . . ?
O25 B3 O3 V5 -54.1(4) . . . 7_566 ?
O25 B3 O24 B4 25.1(5) . . . . ?
O25 B3 O26 B2 -69.7(5) . . . . ?
O25 B5 O17 V5 50.1(4) . . . 7_566 ?
O25 B5 O17 V6 -127.4(3) . . . . ?
O25 B5 O18 B6 67.9(5) . . . . ?
O25 B5 O22 B4 -29.2(5) . . . . ?
O26 B2 O1 V1 -174.7(2) . . . . ?
O26 B2 O1 V2 6.9(5) . . . . ?
O26 B2 O27 B1 152.0(4) . . . . ?
O26 B3 O3 V4 7.5(5) . . . . ?
O26 B3 O3 V5 -177.5(2) . . . 7_566 ?
O26 B3 O24 B4 147.6(4) . . . . ?
O26 B3 O25 V2 29.4(4) . . . . ?
O26 B3 O25 B5 -169.5(3) . . . . ?
O27 B1 O28 B9 9.5(6) . . . 7_566 ?
O27 B2 O1 V1 67.2(4) . . . . ?
O27 B2 O1 V2 -111.2(3) . . . . ?
O27 B2 O26 B3 169.0(3) . . . . ?
O28 B1 O27 B2 -9.7(6) . . . . ?
O28 B9 O11 B8 168.3(3) 7_566 . . . ?
O28 B9 O12 V4 149.1(2) 7_566 . . 7_566 ?
O28 B9 O12 B2 -50.0(4) 7_566 . . 7_566 ?
O28 B9 O13 V1 67.2(4) 7_566 . . 7_566 ?
O28 B9 O13 V6 -114.6(3) 7_566 . . . ?
O29 B1 O27 B2 171.0(4) . . . . ?
O29 B1 O28 B9 -171.2(4) . . . 7_566 ?
N1A C1A C2 N2 178.9(5) . . . . ?
N1B C1B C2 N2 -63.7(12) . . . . ?
N3 C3 C4 N4 -162.8(7) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 1.880
4 0 0 3.762
1 1 0 1.669
7 1 0 6.737
0 2 0 2.760
2 2 0 3.340
4 2 0 4.668
2 4 0 5.839
5 5 0 8.375
-3 1 1 3.017
-1 1 1 1.781
1 1 1 2.077
3 1 1 3.540
7 1 1 7.098
6 2 1 6.632
-3 3 1 4.937
-1 3 1 4.292
2 6 1 8.642
-2 0 2 2.251
0 0 2 1.954
10 0 2 10.230
-1 1 2 2.338
-2 2 2 3.563
8 2 2 8.815
3 3 2 5.694
8 4 2 10.047
-3 5 2 7.498
-5 1 3 4.906
-3 1 3 3.650
-1 1 3 3.110
3 1 3 4.862
-4 2 3 4.851
-3 3 3 5.348
1 3 3 5.328
-4 0 4 4.506
7 1 4 8.777
1 3 4 5.974
-3 1 5 5.021
1 5 5 8.703
6 0 6 9.354
-2 2 6 6.230
-4 4 6 8.104
-1 1 7 6.766
-1 3 7 7.821
-4 0 8 7.568
0 2 8 8.318
-6 0 10 9.689
-1 1 10 9.665

_platon_squeeze_details          
;
TITL 1 in C2/c
CELL   22.7963   14.7612   21.9272     90.00    108.12     90.00
SPGR C2/c
# Solvent Accessible Volume =       321
# Electrons Found in S.A.V. =        91
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.133 0.261 0.410 !       4.36 eA-3
Q102 0.977 0.307 0.202 !       3.67 eA-3
C103 0.861 0.328 0.128 !       2.55 eA-3
Q104 0.881 0.316 0.152 !       2.31 eA-3
Q105 0.952 0.016 0.321 !       2.02 eA-3
Q106 0.104 0.221 0.389 !       2.01 eA-3
Q107 0.872 0.251 0.207 !       1.87 eA-3
Q108 0.937 0.153 0.223 !       1.75 eA-3
Q109 0.774 0.233 0.003 !       1.74 eA-3
Q110 0.798 0.296 0.148 !       1.56 eA-3
Q111 0.108 0.183 0.037 !       1.30 eA-3
Q112 0.388 0.461 0.302 !       1.28 eA-3
Q113 0.789 0.234 0.071 !       1.20 eA-3
Q114 0.046 0.217 0.326 !       1.20 eA-3
Q115 0.201 0.374 0.325 !       0.72 eA-3
Q116 0.586 0.172 0.140 !       0.71 eA-3
Q117 0.228 0.208 0.154 !       0.68 eA-3
Q118 0.889 0.234 0.157 !       0.67 eA-3
Q119 1.000 0.250 0.251 !       0.65 eA-3
Q120 0.386 0.107 0.048 !       0.63 eA-3
Q121 0.767 0.499 0.475 !       0.60 eA-3
Q122 0.313 0.252 0.290 !       0.58 eA-3
Q123 0.881 0.333 0.192 !       0.56 eA-3
Q124 0.055 0.136 0.075 !       0.55 eA-3
Q125 0.249 0.020 0.094 !       0.54 eA-3
Q126 0.740 0.247 0.079 !       0.54 eA-3
Q127 0.385 0.170 0.424 !       0.53 eA-3
Q128 0.301 0.093 0.358 !       0.53 eA-3
Q129 0.959 0.130 0.169 !       0.53 eA-3
Q130 0.304 0.230 0.350 !       0.52 eA-3
Q131 0.681 0.123 0.196 !       0.51 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 0.500 0.151 0.750 17 4 ' '
2 0.371 0.233 0.620 32 9 ' '
3 0.629 0.233 0.880 32 9 ' '
4 0.871 0.267 0.120 32 9 ' '
5 0.129 0.267 0.380 32 9 ' '
6 1.000 0.349 0.250 16 4 ' '
7 1.000 0.651 0.750 17 4 ' '
8 0.871 0.733 0.620 32 9 ' '
9 0.129 0.733 0.880 32 9 ' '
10 0.371 0.767 0.120 32 9 ' '
11 0.629 0.767 0.380 32 9 ' '
12 0.500 0.849 0.250 16 4 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
