# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_shelx
#Added by publCIF



_audit_update_record             
;
2014-10-21 # Formatted by publCIF

;
_publcif_datablock.id            {b8a41211-0cbd-4abf-ba02-9712c64f6136}

# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C2H8N +)6,(C10O28 -6), (H2O)'
_chemical_formula_sum            'C12 H52 N6 O29 V10'
_chemical_formula_weight         1251.97

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c a'
_space_group_name_Hall           '-C 2bc 2'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'x, -y, -z'
'-x+1/2, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'-x, y, z'
'x-1/2, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z-1/2'

_cell_length_a                   13.867(3)
_cell_length_b                   18.913(4)
_cell_length_c                   30.893(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8102(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.056
_exptl_crystal_F_000             4928.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    2.294
_shelx_estimated_absorpt_T_min   0.644
_shelx_estimated_absorpt_T_max   0.820
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50579
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_av_R_equivalents  0.1100
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.937
_diffrn_reflns_theta_max         26.321
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4276
_reflns_number_gt                2624
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²+35.3089P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4276
_refine_ls_number_parameters     314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1148
_refine_ls_wR_factor_gt          0.0955
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.8332(5) 0.5239(3) 0.6924(2) 0.0569(17) Uani 1 1 d . . . . .
H1A H 0.8760 0.4923 0.6774 0.085 Uiso 1 1 calc R U . . .
H1B H 0.8702 0.5580 0.7083 0.085 Uiso 1 1 calc R U . . .
H1C H 0.7936 0.4974 0.7121 0.085 Uiso 1 1 calc R U . . .
C2 C 0.7038(5) 0.6097(4) 0.6805(2) 0.072(2) Uani 1 1 d . . . . .
H2A H 0.6660 0.6316 0.6582 0.108 Uiso 1 1 calc R U . . .
H2B H 0.6620 0.5847 0.7000 0.108 Uiso 1 1 calc R U . . .
H2C H 0.7386 0.6453 0.6962 0.108 Uiso 1 1 calc R U . . .
C3 C 0.5000 0.8809(5) 0.6262(3) 0.055(2) Uani 1 2 d S T P . .
C4 C 0.5000 0.7497(5) 0.6353(3) 0.058(3) Uani 1 2 d S T P . .
C5 C 0.6650(5) 0.6037(3) 0.5353(2) 0.0618(19) Uani 1 1 d . . . . .
H5A H 0.6246 0.6378 0.5496 0.093 Uiso 1 1 calc R U . . .
H5B H 0.6254 0.5687 0.5215 0.093 Uiso 1 1 calc R U . . .
H5C H 0.7060 0.5813 0.5562 0.093 Uiso 1 1 calc R U . . .
C6 C 0.7897(5) 0.5927(4) 0.4785(2) 0.065(2) Uani 1 1 d . . . . .
H6A H 0.8260 0.6197 0.4578 0.098 Uiso 1 1 calc R U . . .
H6B H 0.8330 0.5700 0.4983 0.098 Uiso 1 1 calc R U . . .
H6C H 0.7524 0.5575 0.4636 0.098 Uiso 1 1 calc R U . . .
C7 C 0.6817(5) 0.7892(4) 0.7240(2) 0.070(2) Uani 1 1 d . . . . .
H7A H 0.6404 0.8209 0.7083 0.105 Uiso 1 1 calc R U . . .
H7B H 0.7165 0.7600 0.7040 0.105 Uiso 1 1 calc R U . . .
H7C H 0.6434 0.7600 0.7427 0.105 Uiso 1 1 calc R U . . .
N1 N 0.7719(4) 0.5602(3) 0.66102(17) 0.0404(13) Uani 1 1 d . . . . .
N2 N 0.5455(5) 0.8127(4) 0.6133(3) 0.033(2) Uani 0.5 1 d . . P . .
N3 N 0.7249(4) 0.6398(3) 0.50238(17) 0.0434(13) Uani 1 1 d . . . . .
N4 N 0.7500 0.8303(4) 0.7500 0.0434(19) Uani 1 2 d S T P . .
O1 O 1.0000 1.0792(3) 0.60829(17) 0.0434(14) Uani 1 2 d S T P . .
O2 O 1.0000 1.0031(2) 0.68168(16) 0.0323(12) Uani 1 2 d S T P . .
O1W O 1.0000 0.6436(4) 0.7650(3) 0.100(3) Uani 1 2 d S T P . .
O3 O 1.0000 0.9349(3) 0.75885(16) 0.0431(14) Uani 1 2 d S T P . .
O4 O 1.0000 0.9481(2) 0.56283(15) 0.0286(11) Uani 1 2 d S T P . .
O5 O 1.0000 0.8090(2) 0.71157(14) 0.0258(11) Uani 1 2 d S T P . .
O6 O 1.0000 0.6828(2) 0.66949(15) 0.0298(11) Uani 1 2 d S T P . .
O7 O 1.0000 0.5531(3) 0.62334(19) 0.0462(14) Uani 1 2 d S T P . .
O8 O 1.0000 0.6295(2) 0.54972(15) 0.0302(11) Uani 1 2 d S T P . .
O9 O 1.0000 0.6981(3) 0.47332(16) 0.0433(14) Uani 1 2 d S T P . .
O10 O 0.8683(2) 0.72754(16) 0.53574(10) 0.0273(8) Uani 1 1 d . . . . .
O11 O 0.7235(2) 0.74546(17) 0.59217(11) 0.0358(9) Uani 1 1 d . . . . .
O12 O 0.7247(2) 0.88609(18) 0.64016(11) 0.0366(9) Uani 1 1 d . . . . .
O13 O 0.8679(2) 0.97517(16) 0.62153(11) 0.0286(8) Uani 1 1 d . . . . .
O14 O 1.0000 0.8773(2) 0.63658(14) 0.0208(10) Uani 1 2 d S T P . .
O15 O 1.0000 0.7521(2) 0.59536(14) 0.0200(10) Uani 1 2 d S T P . .
O16 O 0.8673(2) 0.65519(17) 0.61025(10) 0.0294(8) Uani 1 1 d . . . . .
O17 O 0.8645(2) 0.78313(15) 0.65113(10) 0.0223(7) Uani 1 1 d . . . . .
O18 O 0.8653(2) 0.84751(15) 0.58144(10) 0.0211(7) Uani 1 1 d . . . . .
O19 O 1.0000 0.8230(2) 0.52080(14) 0.0260(11) Uani 1 2 d S T P . .
O20 O 0.8686(2) 0.90511(16) 0.69656(10) 0.0275(8) Uani 1 1 d . . . . .
H1NA H 0.802(4) 0.589(3) 0.6439(17) 0.040(16) Uiso 1 1 d . . . . .
H1NB H 0.739(4) 0.536(3) 0.6496(16) 0.029(16) Uiso 1 1 d . . . . .
H3NA H 0.687(4) 0.664(3) 0.4858(18) 0.048(18) Uiso 1 1 d . . . . .
H3NB H 0.764(5) 0.678(3) 0.517(2) 0.08(2) Uiso 1 1 d . . . . .
H4NA H 0.780(3) 0.855(2) 0.7359(14) 0.013(12) Uiso 1 1 d . . . . .
V1 V 1.0000 0.99805(6) 0.62251(4) 0.0296(3) Uani 1 2 d S T P . .
V2 V 1.0000 0.91685(6) 0.70849(4) 0.0271(3) Uani 1 2 d S T P . .
V3 V 1.0000 0.77065(6) 0.66245(4) 0.0209(3) Uani 1 2 d S T P . .
V4 V 1.0000 0.63380(6) 0.60830(4) 0.0312(3) Uani 1 2 d S T P . .
V5 V 1.0000 0.71665(6) 0.52406(4) 0.0283(3) Uani 1 2 d S T P . .
V6 V 1.0000 0.86049(6) 0.57053(4) 0.0202(3) Uani 1 2 d S T P . .
V7 V 0.84048(5) 0.88604(4) 0.63954(3) 0.0242(2) Uani 1 1 d . . . . .
V8 V 0.83953(5) 0.74450(4) 0.59325(3) 0.0240(2) Uani 1 1 d . . . . .


_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
C1 N1 1.461(7) . ?
C2 N1 1.460(8) . ?
C3 N2 1.490(10) 11_655 ?
C3 N2 1.490(10) . ?
C4 N2 1.511(11) . ?
C4 N2 1.511(11) 11_655 ?
C5 N3 1.481(8) . ?
C6 N3 1.465(8) . ?
C7 N4 1.464(7) . ?
N2 N2 1.262(15) 11_655 ?
N4 C7 1.464(7) 4_656 ?
O1 V1 1.597(5) . ?
O2 V2 1.830(5) . ?
O2 V1 1.831(5) . ?
O3 V2 1.593(5) . ?
O4 V6 1.674(5) . ?
O4 V1 2.071(5) . ?
O5 V3 1.682(4) . ?
O5 V2 2.042(5) . ?
O6 V3 1.676(5) . ?
O6 V4 2.105(5) . ?
O7 V4 1.595(5) . ?
O8 V4 1.812(5) . ?
O8 V5 1.829(5) . ?
O9 V5 1.606(5) . ?
O10 V8 1.849(3) . ?
O10 V5 1.874(3) . ?
O11 V8 1.610(3) . ?
O12 V7 1.605(3) . ?
O13 V7 1.815(3) . ?
O13 V1 1.883(3) . ?
O14 V6 2.065(4) . ?
O14 V3 2.170(4) . ?
O14 V7 2.2201(10) . ?
O14 V7 2.2201(10) 11_755 ?
O14 V1 2.324(4) . ?
O14 V2 2.344(4) . ?
O15 V3 2.102(4) . ?
O15 V6 2.188(4) . ?
O15 V8 2.2309(9) . ?
O15 V8 2.2309(10) 11_755 ?
O15 V4 2.273(4) . ?
O15 V5 2.303(4) . ?
O16 V8 1.811(3) . ?
O16 V4 1.885(3) . ?
O17 V3 1.926(3) . ?
O17 V8 1.962(3) . ?
O17 V7 2.007(3) . ?
O18 V6 1.914(3) . ?
O18 V7 1.967(3) . ?
O18 V8 2.014(3) . ?
O19 V6 1.692(5) . ?
O19 V5 2.014(5) . ?
O20 V7 1.840(3) . ?
O20 V2 1.873(3) . ?
V1 O13 1.883(3) 11_755 ?
V1 V6 3.0574(17) . ?
V1 V2 3.0682(19) . ?
V1 V7 3.1078(12) . ?
V1 V7 3.1079(12) 11_755 ?
V2 O20 1.873(3) 11_755 ?
V2 V3 3.1094(17) . ?
V3 O17 1.926(3) 11_755 ?
V3 V4 3.0820(17) . ?
V4 O16 1.885(3) 11_755 ?
V4 V5 3.0379(19) . ?
V4 V8 3.0906(12) . ?
V4 V8 3.0907(12) 11_755 ?
V5 O10 1.874(3) 11_755 ?
V5 V6 3.0760(17) . ?
V6 O18 1.914(3) 11_755 ?
V6 V7 3.1100(12) . ?
V6 V7 3.1100(12) 11_755 ?
V7 V8 3.0349(12) . ?

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
N2 C3 N2 50.1(7) 11_655 . ?
N2 C4 N2 49.4(7) . 11_655 ?
C2 N1 C1 113.8(5) . . ?
N2 N2 C3 64.9(3) 11_655 . ?
N2 N2 C4 65.3(3) 11_655 . ?
C3 N2 C4 112.7(7) . . ?
C6 N3 C5 114.2(5) . . ?
C7 N4 C7 116.0(8) 4_656 . ?
V2 O2 V1 113.9(2) . . ?
V6 O4 V1 109.0(2) . . ?
V3 O5 V2 112.9(2) . . ?
V3 O6 V4 108.7(2) . . ?
V4 O8 V5 113.1(2) . . ?
V8 O10 V5 114.47(16) . . ?
V7 O13 V1 114.33(16) . . ?
V6 O14 V3 102.74(18) . . ?
V6 O14 V7 92.99(11) . . ?
V3 O14 V7 93.08(11) . . ?
V6 O14 V7 92.99(11) . 11_755 ?
V3 O14 V7 93.08(11) . 11_755 ?
V7 O14 V7 170.3(2) . 11_755 ?
V6 O14 V1 88.10(16) . . ?
V3 O14 V1 169.2(2) . . ?
V7 O14 V1 86.27(11) . . ?
V7 O14 V1 86.27(11) 11_755 . ?
V6 O14 V2 170.3(2) . . ?
V3 O14 V2 86.98(15) . . ?
V7 O14 V2 86.41(11) . . ?
V7 O14 V2 86.41(11) 11_755 . ?
V1 O14 V2 82.19(14) . . ?
V3 O15 V6 100.93(17) . . ?
V3 O15 V8 92.27(11) . . ?
V6 O15 V8 92.88(11) . . ?
V3 O15 V8 92.27(11) . 11_755 ?
V6 O15 V8 92.88(11) . 11_755 ?
V8 O15 V8 171.9(2) . 11_755 ?
V3 O15 V4 89.47(16) . . ?
V6 O15 V4 169.6(2) . . ?
V8 O15 V4 86.65(10) . . ?
V8 O15 V4 86.65(10) 11_755 . ?
V3 O15 V5 172.7(2) . . ?
V6 O15 V5 86.42(15) . . ?
V8 O15 V5 87.32(11) . . ?
V8 O15 V5 87.32(11) 11_755 . ?
V4 O15 V5 83.19(14) . . ?
V8 O16 V4 113.51(16) . . ?
V3 O17 V8 106.97(14) . . ?
V3 O17 V7 108.24(14) . . ?
V8 O17 V7 99.75(14) . . ?
V6 O18 V7 106.50(14) . . ?
V6 O18 V8 109.22(14) . . ?
V7 O18 V8 99.32(13) . . ?
V6 O19 V5 111.9(2) . . ?
V7 O20 V2 114.68(16) . . ?
O1 V1 O2 103.0(2) . . ?
O1 V1 O13 102.51(10) . . ?
O2 V1 O13 91.61(11) . . ?
O1 V1 O13 102.51(10) . 11_755 ?
O2 V1 O13 91.61(11) . 11_755 ?
O13 V1 O13 153.4(2) . 11_755 ?
O1 V1 O4 101.2(2) . . ?
O2 V1 O4 155.9(2) . . ?
O13 V1 O4 83.16(11) . . ?
O13 V1 O4 83.16(11) 11_755 . ?
O1 V1 O14 174.8(2) . . ?
O2 V1 O14 82.23(18) . . ?
O13 V1 O14 77.13(10) . . ?
O13 V1 O14 77.13(10) 11_755 . ?
O4 V1 O14 73.66(17) . . ?
O1 V1 V6 132.4(2) . . ?
O2 V1 V6 124.69(15) . . ?
O13 V1 V6 78.23(10) . . ?
O13 V1 V6 78.23(10) 11_755 . ?
O4 V1 V6 31.19(12) . . ?
O14 V1 V6 42.46(11) . . ?
O1 V1 V2 136.0(2) . . ?
O2 V1 V2 33.04(14) . . ?
O13 V1 V2 84.20(11) . . ?
O13 V1 V2 84.20(11) 11_755 . ?
O4 V1 V2 122.84(13) . . ?
O14 V1 V2 49.18(11) . . ?
V6 V1 V2 91.65(5) . . ?
O1 V1 V7 134.58(2) . . ?
O2 V1 V7 82.34(10) . . ?
O13 V1 V7 32.16(10) . . ?
O13 V1 V7 122.59(11) 11_755 . ?
O4 V1 V7 80.79(9) . . ?
O14 V1 V7 45.47(2) . . ?
V6 V1 V7 60.58(3) . . ?
V2 V1 V7 60.81(3) . . ?
O1 V1 V7 134.59(2) . 11_755 ?
O2 V1 V7 82.34(10) . 11_755 ?
O13 V1 V7 122.59(11) . 11_755 ?
O13 V1 V7 32.16(10) 11_755 11_755 ?
O4 V1 V7 80.79(9) . 11_755 ?
O14 V1 V7 45.47(2) . 11_755 ?
V6 V1 V7 60.58(3) . 11_755 ?
V2 V1 V7 60.80(3) . 11_755 ?
V7 V1 V7 90.76(4) . 11_755 ?
O3 V2 O2 104.5(3) . . ?
O3 V2 O20 102.57(10) . . ?
O2 V2 O20 90.96(11) . . ?
O3 V2 O20 102.57(10) . 11_755 ?
O2 V2 O20 90.96(11) . 11_755 ?
O20 V2 O20 153.4(2) . 11_755 ?
O3 V2 O5 99.7(2) . . ?
O2 V2 O5 155.8(2) . . ?
O20 V2 O5 83.73(10) . . ?
O20 V2 O5 83.72(10) 11_755 . ?
O3 V2 O14 173.8(2) . . ?
O2 V2 O14 81.68(19) . . ?
O20 V2 O14 77.04(10) . . ?
O20 V2 O14 77.04(10) 11_755 . ?
O5 V2 O14 74.08(16) . . ?
O3 V2 V1 137.6(2) . . ?
O2 V2 V1 33.06(15) . . ?
O20 V2 V1 83.63(10) . . ?
O20 V2 V1 83.63(10) 11_755 . ?
O5 V2 V1 122.71(13) . . ?
O14 V2 V1 48.63(11) . . ?
O3 V2 V3 129.6(2) . . ?
O2 V2 V3 125.87(16) . . ?
O20 V2 V3 78.73(10) . . ?
O20 V2 V3 78.73(10) 11_755 . ?
O5 V2 V3 29.89(12) . . ?
O14 V2 V3 44.19(11) . . ?
V1 V2 V3 92.82(5) . . ?
O6 V3 O5 108.1(2) . . ?
O6 V3 O17 98.34(10) . . ?
O5 V3 O17 96.38(10) . . ?
O6 V3 O17 98.34(10) . 11_755 ?
O5 V3 O17 96.38(10) . 11_755 ?
O17 V3 O17 154.69(19) . 11_755 ?
O6 V3 O15 87.9(2) . . ?
O5 V3 O15 164.06(19) . . ?
O17 V3 O15 80.87(10) . . ?
O17 V3 O15 80.87(10) 11_755 . ?
O6 V3 O14 165.8(2) . . ?
O5 V3 O14 86.07(19) . . ?
O17 V3 O14 79.58(9) . . ?
O17 V3 O14 79.58(9) 11_755 . ?
O15 V3 O14 77.98(16) . . ?
O6 V3 V4 40.33(16) . . ?
O5 V3 V4 148.41(16) . . ?
O17 V3 V4 90.25(9) . . ?
O17 V3 V4 90.25(9) 11_755 . ?
O15 V3 V4 47.53(11) . . ?
O14 V3 V4 125.51(12) . . ?
O6 V3 V2 145.33(17) . . ?
O5 V3 V2 37.25(15) . . ?
O17 V3 V2 88.52(9) . . ?
O17 V3 V2 88.51(9) 11_755 . ?
O15 V3 V2 126.81(12) . . ?
O14 V3 V2 48.83(12) . . ?
V4 V3 V2 174.34(5) . . ?
O7 V4 O8 104.4(3) . . ?
O7 V4 O16 101.31(10) . . ?
O8 V4 O16 92.38(11) . . ?
O7 V4 O16 101.30(10) . 11_755 ?
O8 V4 O16 92.38(11) . 11_755 ?
O16 V4 O16 154.9(2) . 11_755 ?
O7 V4 O6 99.2(3) . . ?
O8 V4 O6 156.4(2) . . ?
O16 V4 O6 82.92(11) . . ?
O16 V4 O6 82.92(11) 11_755 . ?
O7 V4 O15 173.2(2) . . ?
O8 V4 O15 82.44(18) . . ?
O16 V4 O15 78.13(10) . . ?
O16 V4 O15 78.13(10) 11_755 . ?
O6 V4 O15 74.01(17) . . ?
O7 V4 V5 138.0(2) . . ?
O8 V4 V5 33.62(14) . . ?
O16 V4 V5 85.22(10) . . ?
O16 V4 V5 85.22(10) 11_755 . ?
O6 V4 V5 122.83(14) . . ?
O15 V4 V5 48.82(11) . . ?
O7 V4 V3 130.2(2) . . ?
O8 V4 V3 125.44(15) . . ?
O16 V4 V3 78.60(10) . . ?
O16 V4 V3 78.60(10) 11_755 . ?
O6 V4 V3 31.00(13) . . ?
O15 V4 V3 43.00(11) . . ?
V5 V4 V3 91.82(5) . . ?
O7 V4 V8 133.78(3) . . ?
O8 V4 V8 83.11(10) . . ?
O16 V4 V8 32.49(10) . . ?
O16 V4 V8 124.21(11) 11_755 . ?
O6 V4 V8 80.61(9) . . ?
O15 V4 V8 46.10(2) . . ?
V5 V4 V8 61.42(3) . . ?
V3 V4 V8 60.84(3) . . ?
O7 V4 V8 133.78(3) . 11_755 ?
O8 V4 V8 83.11(10) . 11_755 ?
O16 V4 V8 124.21(11) . 11_755 ?
O16 V4 V8 32.49(10) 11_755 11_755 ?
O6 V4 V8 80.61(9) . 11_755 ?
O15 V4 V8 46.10(2) . 11_755 ?
V5 V4 V8 61.43(3) . 11_755 ?
V3 V4 V8 60.83(3) . 11_755 ?
V8 V4 V8 92.11(5) . 11_755 ?
O9 V5 O8 103.1(3) . . ?
O9 V5 O10 102.24(10) . 11_755 ?
O8 V5 O10 90.90(11) . 11_755 ?
O9 V5 O10 102.24(10) . . ?
O8 V5 O10 90.89(11) . . ?
O10 V5 O10 154.4(2) 11_755 . ?
O9 V5 O19 99.8(2) . . ?
O8 V5 O19 157.2(2) . . ?
O10 V5 O19 84.25(11) 11_755 . ?
O10 V5 O19 84.25(11) . . ?
O9 V5 O15 175.7(2) . . ?
O8 V5 O15 81.25(18) . . ?
O10 V5 O15 77.51(10) 11_755 . ?
O10 V5 O15 77.51(10) . . ?
O19 V5 O15 75.92(16) . . ?
O9 V5 V4 136.3(2) . . ?
O8 V5 V4 33.26(14) . . ?
O10 V5 V4 83.79(10) 11_755 . ?
O10 V5 V4 83.79(10) . . ?
O19 V5 V4 123.91(14) . . ?
O15 V5 V4 47.99(11) . . ?
O9 V5 V6 130.5(2) . . ?
O8 V5 V6 126.48(15) . . ?
O10 V5 V6 79.21(10) 11_755 . ?
O10 V5 V6 79.21(10) . . ?
O19 V5 V6 30.68(13) . . ?
O15 V5 V6 45.24(10) . . ?
V4 V5 V6 93.23(5) . . ?
O4 V6 O19 106.6(2) . . ?
O4 V6 O18 98.74(9) . . ?
O19 V6 O18 96.10(10) . . ?
O4 V6 O18 98.74(10) . 11_755 ?
O19 V6 O18 96.10(10) . 11_755 ?
O18 V6 O18 154.83(18) . 11_755 ?
O4 V6 O14 89.3(2) . . ?
O19 V6 O14 164.1(2) . . ?
O18 V6 O14 81.12(10) . . ?
O18 V6 O14 81.12(10) 11_755 . ?
O4 V6 O15 167.6(2) . . ?
O19 V6 O15 85.74(19) . . ?
O18 V6 O15 79.52(9) . . ?
O18 V6 O15 79.52(9) 11_755 . ?
O14 V6 O15 78.35(16) . . ?
O4 V6 V1 39.85(16) . . ?
O19 V6 V1 146.46(16) . . ?
O18 V6 V1 90.95(9) . . ?
O18 V6 V1 90.95(9) 11_755 . ?
O14 V6 V1 49.44(12) . . ?
O15 V6 V1 127.80(12) . . ?
O4 V6 V5 144.01(17) . . ?
O19 V6 V5 37.40(15) . . ?
O18 V6 V5 88.21(9) . . ?
O18 V6 V5 88.22(9) 11_755 . ?
O14 V6 V5 126.70(12) . . ?
O15 V6 V5 48.34(11) . . ?
V1 V6 V5 176.14(5) . . ?
O4 V6 V7 86.77(12) . . ?
O19 V6 V7 133.43(4) . . ?
O18 V6 V7 37.34(9) . . ?
O18 V6 V7 126.39(10) 11_755 . ?
O14 V6 V7 45.47(2) . . ?
O15 V6 V7 84.56(8) . . ?
V1 V6 V7 60.51(3) . . ?
V5 V6 V7 117.22(3) . . ?
O4 V6 V7 86.77(12) . 11_755 ?
O19 V6 V7 133.43(4) . 11_755 ?
O18 V6 V7 126.39(10) . 11_755 ?
O18 V6 V7 37.34(9) 11_755 11_755 ?
O14 V6 V7 45.47(2) . 11_755 ?
O15 V6 V7 84.56(8) . 11_755 ?
V1 V6 V7 60.51(3) . 11_755 ?
V5 V6 V7 117.22(3) . 11_755 ?
V7 V6 V7 90.68(4) . 11_755 ?
O12 V7 O13 102.25(16) . . ?
O12 V7 O20 101.54(16) . . ?
O13 V7 O20 93.85(14) . . ?
O12 V7 O18 100.72(15) . . ?
O13 V7 O18 91.58(14) . . ?
O20 V7 O18 155.38(13) . . ?
O12 V7 O17 99.45(15) . . ?
O13 V7 O17 157.02(13) . . ?
O20 V7 O17 89.10(13) . . ?
O18 V7 O17 76.97(12) . . ?
O12 V7 O14 175.46(17) . . ?
O13 V7 O14 81.25(15) . . ?
O20 V7 O14 80.98(15) . . ?
O18 V7 O14 76.15(14) . . ?
O17 V7 O14 76.72(14) . . ?
O12 V7 V8 90.11(13) . . ?
O13 V7 V8 132.49(11) . . ?
O20 V7 V8 128.68(10) . . ?
O18 V7 V8 40.91(9) . . ?
O17 V7 V8 39.59(9) . . ?
O14 V7 V8 85.39(11) . . ?
O12 V7 V1 135.50(13) . . ?
O13 V7 V1 33.51(10) . . ?
O20 V7 V1 82.98(10) . . ?
O18 V7 V1 88.48(9) . . ?
O17 V7 V1 124.99(9) . . ?
O14 V7 V1 48.27(11) . . ?
V8 V7 V1 121.64(4) . . ?
O12 V7 V6 136.01(13) . . ?
O13 V7 V6 77.61(10) . . ?
O20 V7 V6 122.43(10) . . ?
O18 V7 V6 36.16(8) . . ?
O17 V7 V6 81.59(9) . . ?
O14 V7 V6 41.54(11) . . ?
V8 V7 V6 62.81(3) . . ?
V1 V7 V6 58.91(3) . . ?
O11 V8 O16 103.26(16) . . ?
O11 V8 O10 101.38(16) . . ?
O16 V8 O10 94.07(15) . . ?
O11 V8 O17 101.01(15) . . ?
O16 V8 O17 92.61(14) . . ?
O10 V8 O17 154.46(13) . . ?
O11 V8 O18 99.37(15) . . ?
O16 V8 O18 156.53(13) . . ?
O10 V8 O18 87.45(13) . . ?
O17 V8 O18 76.92(12) . . ?
O11 V8 O15 175.63(16) . . ?
O16 V8 O15 80.75(14) . . ?
O10 V8 O15 79.89(14) . . ?
O17 V8 O15 76.91(14) . . ?
O18 V8 O15 76.45(13) . . ?
O11 V8 V7 90.24(12) . . ?
O16 V8 V7 133.26(11) . . ?
O10 V8 V7 127.22(10) . . ?
O17 V8 V7 40.67(9) . . ?
O18 V8 V7 39.77(9) . . ?
O15 V8 V7 85.69(11) . . ?
O11 V8 V4 136.93(13) . . ?
O16 V8 V4 33.99(10) . . ?
O10 V8 V4 82.64(10) . . ?
O17 V8 V4 89.33(9) . . ?
O18 V8 V4 123.70(9) . . ?
O15 V8 V4 47.25(11) . . ?
V7 V8 V4 121.57(4) . . ?

_refine_diff_density_max         1.483
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.108

_shelxl_version_number           2014-3


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?
_database_code_depnum_ccdc_archive 'CCDC 945650'
