# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
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#  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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#  from this site to visualise CIF-encoded structures and 
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data_sad

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H16 Cl2 Cu2 N4 O36 V10'
_chemical_formula_weight         1643.79

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3886(3)
_cell_length_b                   10.4266(4)
_cell_length_c                   13.5860(5)
_cell_angle_alpha                92.440(2)
_cell_angle_beta                 92.315(2)
_cell_angle_gamma                98.160(2)
_cell_volume                     1173.90(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             798
_exptl_absorpt_coefficient_mu    3.003
_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_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16075
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         32.19
_reflns_number_total             4335
_reflns_number_gt                3760
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0889P)^2^+0.8332P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0038(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         4335
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1425
_refine_ls_wR_factor_gt          0.1394
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.37724(8) 0.98257(7) 0.25355(5) 0.02231(15) Uani 1 1 d . . .
V2 V 0.47695(7) 0.77211(6) 0.38600(5) 0.01918(14) Uani 1 1 d . . .
V3 V 0.31196(7) 1.01942(6) 0.47503(4) 0.01735(14) Uani 1 1 d . . .
V4 V 0.73969(8) 0.97527(7) 0.29966(5) 0.02161(15) Uani 1 1 d . . .
V5 V 0.57823(7) 1.20592(6) 0.38187(5) 0.02015(14) Uani 1 1 d . . .
O1 O 0.7544(3) 1.1523(3) 0.3241(2) 0.0240(5) Uani 1 1 d . . .
O2 O 0.5748(3) 0.9727(3) 0.2062(2) 0.0242(5) Uani 1 1 d . . .
O3 O 0.6226(4) 1.3609(3) 0.3849(3) 0.0323(7) Uani 1 1 d . . .
O4 O 0.1709(3) 1.0308(3) 0.5594(2) 0.0229(5) Uani 1 1 d . . .
O5 O 0.3037(3) 0.8239(3) 0.4834(2) 0.0194(5) Uani 1 1 d . . .
O6 O 0.4407(3) 1.1671(3) 0.2819(2) 0.0244(5) Uani 1 1 d . . .
O7 O 0.5221(3) 0.9904(2) 0.40537(19) 0.0175(4) Uani 1 1 d . . .
O8 O 0.8919(4) 0.9599(4) 0.2370(3) 0.0339(7) Uani 1 1 d . . .
O9 O 0.5907(3) 0.8060(3) 0.5192(2) 0.0194(5) Uani 1 1 d . . .
O10 O 0.6573(3) 0.7956(3) 0.3236(2) 0.0233(5) Uani 1 1 d . . .
O11 O 0.3414(3) 0.8092(3) 0.2853(2) 0.0229(5) Uani 1 1 d . . .
O12 O 0.9770(4) 1.3446(3) 0.2726(2) 0.0306(7) Uani 1 1 d . . .
O13 O 1.0917(4) 1.6059(4) 0.2843(3) 0.0320(6) Uani 1 1 d . . .
O14 O 0.2637(4) 0.9830(4) 0.1563(2) 0.0331(7) Uani 1 1 d . . .
O15 O 0.4311(4) 0.6173(3) 0.3885(2) 0.0277(6) Uani 1 1 d . . .
O16 O 0.2196(3) 1.0105(3) 0.3636(2) 0.0236(5) Uani 1 1 d . . .
O17 O 0.7824(4) 0.6177(4) 0.5788(3) 0.0374(8) Uani 1 1 d . . .
O18 O -0.0078(4) 0.7383(4) 0.4445(3) 0.0342(7) Uani 1 1 d . . .
N1 N 0.7737(4) 1.3819(4) 0.1001(2) 0.0247(6) Uani 1 1 d . . .
N2 N 0.9262(4) 1.6220(4) 0.0926(3) 0.0257(6) Uani 1 1 d . . .
Cu1 Cu 0.92885(5) 1.49296(5) 0.19719(3) 0.02261(13) Uani 1 1 d . . .
Cl1 Cl 0.7458(5) 1.5626(4) 0.2839(3) 0.1090(11) Uani 1 1 d . . .
C1 C 0.8224(5) 1.5780(4) 0.0156(3) 0.0241(7) Uani 1 1 d . . .
C2 C 0.7405(4) 1.4497(4) 0.0194(3) 0.0237(7) Uani 1 1 d . . .
C3 C 0.6976(6) 1.2638(5) 0.1067(3) 0.0315(8) Uani 1 1 d . . .
H3 H 0.7199 1.2180 0.1616 0.038 Uiso 1 1 calc R . .
C4 C 0.6307(5) 1.3970(5) -0.0575(3) 0.0311(9) Uani 1 1 d . . .
C5 C 0.5503(6) 1.2693(7) -0.0489(4) 0.0399(11) Uani 1 1 d . . .
H5 H 0.4768 1.2304 -0.0981 0.048 Uiso 1 1 calc R . .
C6 C 1.0059(6) 1.7423(5) 0.0922(4) 0.0344(9) Uani 1 1 d . . .
H6 H 1.0760 1.7736 0.1453 0.041 Uiso 1 1 calc R . .
C7 C 0.5836(6) 1.2038(6) 0.0341(4) 0.0372(9) Uani 1 1 d . . .
H7 H 0.5310 1.1204 0.0419 0.045 Uiso 1 1 calc R . .
C8 C 0.6066(6) 1.4755(7) -0.1396(3) 0.0409(12) Uani 1 1 d . . .
H8 H 0.5359 1.4411 -0.1916 0.049 Uiso 1 1 calc R . .
C9 C 0.7969(5) 1.6535(5) -0.0661(3) 0.0319(9) Uani 1 1 d . . .
C10 C 0.9868(8) 1.8227(5) 0.0138(5) 0.0423(12) Uani 1 1 d . . .
H10 H 1.0442 1.9059 0.0152 0.051 Uiso 1 1 calc R . .
C11 C 0.6847(6) 1.5987(7) -0.1433(4) 0.0403(12) Uani 1 1 d . . .
H11 H 0.6645 1.6477 -0.1968 0.048 Uiso 1 1 calc R . .
C12 C 0.8831(7) 1.7784(6) -0.0651(4) 0.0422(12) Uani 1 1 d . . .
H12 H 0.8703 1.8313 -0.1174 0.051 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
V1 0.0223(3) 0.0205(3) 0.0233(3) 0.0026(2) -0.0022(2) 0.0009(2)
V2 0.0196(3) 0.0127(3) 0.0246(3) -0.0004(2) 0.0012(2) 0.0004(2)
V3 0.0144(2) 0.0136(3) 0.0239(3) 0.0018(2) 0.00029(19) 0.0010(2)
V4 0.0201(3) 0.0183(3) 0.0260(3) 0.0009(2) 0.0045(2) 0.0005(2)
V5 0.0217(3) 0.0133(3) 0.0251(3) 0.0043(2) 0.0024(2) -0.0001(2)
O1 0.0239(11) 0.0198(12) 0.0281(12) 0.0047(10) 0.0065(10) 0.0000(11)
O2 0.0248(11) 0.0238(13) 0.0227(11) 0.0018(10) 0.0017(9) -0.0010(11)
O3 0.0386(16) 0.0134(12) 0.0444(18) 0.0060(13) 0.0080(14) -0.0016(12)
O4 0.0173(10) 0.0216(12) 0.0295(13) 0.0022(10) 0.0016(9) 0.0016(10)
O5 0.0178(10) 0.0143(11) 0.0253(11) 0.0020(9) 0.0012(9) -0.0003(9)
O6 0.0273(12) 0.0205(12) 0.0258(12) 0.0060(10) -0.0005(10) 0.0034(11)
O7 0.0171(10) 0.0127(10) 0.0221(10) 0.0011(9) 0.0010(8) -0.0001(9)
O8 0.0268(13) 0.0369(18) 0.0379(16) -0.0001(15) 0.0115(12) 0.0016(14)
O9 0.0186(10) 0.0136(10) 0.0260(11) 0.0018(9) 0.0011(9) 0.0024(9)
O10 0.0218(11) 0.0165(12) 0.0312(13) 0.0007(10) 0.0053(10) 0.0009(10)
O11 0.0241(11) 0.0182(12) 0.0249(11) -0.0011(10) -0.0018(9) -0.0010(10)
O12 0.0270(13) 0.0267(15) 0.0364(15) 0.0102(13) -0.0026(11) -0.0029(12)
O13 0.0278(13) 0.0304(16) 0.0333(14) -0.0062(13) -0.0016(11) -0.0081(13)
O14 0.0351(15) 0.0340(18) 0.0292(14) 0.0051(13) -0.0082(12) 0.0034(14)
O15 0.0326(14) 0.0132(11) 0.0356(15) -0.0010(11) 0.0017(12) -0.0013(11)
O16 0.0199(11) 0.0241(13) 0.0261(12) 0.0013(11) -0.0029(9) 0.0023(10)
O17 0.0271(13) 0.0298(16) 0.056(2) 0.0118(16) -0.0031(14) 0.0041(13)
O18 0.0243(12) 0.0357(18) 0.0420(17) -0.0018(15) 0.0008(12) 0.0037(13)
N1 0.0263(14) 0.0233(15) 0.0228(13) -0.0004(12) -0.0006(11) -0.0010(13)
N2 0.0277(14) 0.0204(15) 0.0283(15) 0.0010(12) 0.0018(12) 0.0006(13)
Cu1 0.0221(2) 0.0217(2) 0.0226(2) 0.00032(18) -0.00109(16) -0.00114(18)
Cl1 0.110(2) 0.078(2) 0.143(3) 0.009(2) 0.032(2) 0.019(2)
C1 0.0262(15) 0.0245(17) 0.0227(15) 0.0010(13) 0.0028(12) 0.0062(14)
C2 0.0218(14) 0.0274(18) 0.0212(14) -0.0015(13) 0.0005(11) 0.0020(14)
C3 0.037(2) 0.0256(19) 0.0295(18) -0.0029(16) 0.0005(16) -0.0035(17)
C4 0.0284(17) 0.041(2) 0.0237(16) -0.0043(16) -0.0028(14) 0.0064(18)
C5 0.035(2) 0.049(3) 0.033(2) -0.013(2) -0.0048(17) 0.000(2)
C6 0.038(2) 0.0211(18) 0.043(2) 0.0030(17) 0.0005(18) 0.0007(17)
C7 0.040(2) 0.030(2) 0.038(2) -0.0081(18) 0.0031(18) -0.0064(19)
C8 0.040(2) 0.062(4) 0.0234(17) -0.003(2) -0.0066(16) 0.019(3)
C9 0.0334(19) 0.035(2) 0.0303(18) 0.0083(17) 0.0054(15) 0.0135(18)
C10 0.053(3) 0.022(2) 0.053(3) 0.010(2) 0.006(2) 0.005(2)
C11 0.041(2) 0.056(3) 0.0280(19) 0.010(2) -0.0002(17) 0.018(2)
C12 0.053(3) 0.034(2) 0.044(3) 0.016(2) 0.008(2) 0.017(2)

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O14 1.598(3) . ?
V1 O2 1.816(3) . ?
V1 O11 1.862(3) . ?
V1 O6 1.940(3) . ?
V1 O16 2.074(3) . ?
V1 O7 2.344(3) . ?
V1 V2 3.0804(8) . ?
V1 V4 3.0916(9) . ?
V1 V3 3.0979(9) . ?
V1 V5 3.0996(10) . ?
V2 O15 1.608(3) . ?
V2 O10 1.756(3) . ?
V2 O11 1.833(3) . ?
V2 O9 2.005(3) . ?
V2 O5 2.115(3) . ?
V2 O7 2.256(3) . ?
V2 V3 3.1165(10) 2_676 ?
V3 O16 1.665(3) . ?
V3 O4 1.693(3) . ?
V3 O9 1.883(3) 2_676 ?
V3 O5 2.038(3) . ?
V3 O7 2.088(2) . ?
V3 O7 2.112(3) 2_676 ?
V3 V5 3.0947(8) . ?
V3 V4 3.1080(8) 2_676 ?
V3 V2 3.1164(10) 2_676 ?
V4 O8 1.586(3) . ?
V4 O2 1.836(3) . ?
V4 O1 1.848(3) . ?
V4 O10 1.948(3) . ?
V4 O4 2.035(3) 2_676 ?
V4 O7 2.386(3) . ?
V4 V3 3.1080(8) 2_676 ?
V4 V5 3.1118(9) . ?
V5 O3 1.604(3) . ?
V5 O6 1.742(3) . ?
V5 O1 1.845(3) . ?
V5 O9 1.987(3) 2_676 ?
V5 O5 2.102(3) 2_676 ?
V5 O7 2.269(3) . ?
O4 V4 2.035(3) 2_676 ?
O5 V5 2.102(3) 2_676 ?
O7 V3 2.112(3) 2_676 ?
O9 V3 1.883(3) 2_676 ?
O9 V5 1.987(3) 2_676 ?
O12 Cu1 1.971(3) . ?
O13 Cu1 1.987(4) . ?
N1 C3 1.312(6) . ?
N1 C2 1.371(4) . ?
N1 Cu1 2.020(4) . ?
N2 C6 1.335(6) . ?
N2 C1 1.355(6) . ?
N2 Cu1 1.999(3) . ?
Cu1 Cl1 2.159(4) . ?
C1 C9 1.414(5) . ?
C1 C2 1.418(6) . ?
C2 C4 1.403(6) . ?
C3 C7 1.408(7) . ?
C4 C5 1.416(9) . ?
C4 C8 1.435(6) . ?
C5 C7 1.382(7) . ?
C6 C10 1.401(6) . ?
C8 C11 1.361(10) . ?
C9 C12 1.396(8) . ?
C9 C11 1.424(8) . ?
C10 C12 1.374(10) . ?

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
O14 V1 O2 103.66(16) . . ?
O14 V1 O11 102.38(17) . . ?
O2 V1 O11 94.30(13) . . ?
O14 V1 O6 101.08(16) . . ?
O2 V1 O6 89.45(14) . . ?
O11 V1 O6 154.62(13) . . ?
O14 V1 O16 101.71(16) . . ?
O2 V1 O16 154.16(12) . . ?
O11 V1 O16 84.95(13) . . ?
O6 V1 O16 80.94(13) . . ?
O14 V1 O7 173.94(15) . . ?
O2 V1 O7 82.13(11) . . ?
O11 V1 O7 78.72(11) . . ?
O6 V1 O7 76.95(10) . . ?
O16 V1 O7 72.37(10) . . ?
O14 V1 V2 135.19(15) . . ?
O2 V1 V2 81.45(9) . . ?
O11 V1 V2 33.21(9) . . ?
O6 V1 V2 123.63(8) . . ?
O16 V1 V2 84.05(7) . . ?
O7 V1 V2 46.75(6) . . ?
O14 V1 V4 136.00(13) . . ?
O2 V1 V4 32.36(9) . . ?
O11 V1 V4 87.27(9) . . ?
O6 V1 V4 82.55(8) . . ?
O16 V1 V4 122.01(8) . . ?
O7 V1 V4 49.77(6) . . ?
V2 V1 V4 61.009(19) . . ?
O14 V1 V3 131.71(14) . . ?
O2 V1 V3 124.31(9) . . ?
O11 V1 V3 80.88(9) . . ?
O6 V1 V3 76.34(9) . . ?
O16 V1 V3 30.03(7) . . ?
O7 V1 V3 42.35(6) . . ?
V2 V1 V3 64.638(19) . . ?
V4 V1 V3 92.01(2) . . ?
O14 V1 V5 131.73(14) . . ?
O2 V1 V5 80.71(11) . . ?
O11 V1 V5 125.48(9) . . ?
O6 V1 V5 30.73(8) . . ?
O16 V1 V5 78.83(9) . . ?
O7 V1 V5 46.76(6) . . ?
V2 V1 V5 93.07(2) . . ?
V4 V1 V5 60.35(2) . . ?
V3 V1 V5 59.91(2) . . ?
O15 V2 O10 104.77(15) . . ?
O15 V2 O11 101.50(16) . . ?
O10 V2 O11 97.79(13) . . ?
O15 V2 O9 98.70(14) . . ?
O10 V2 O9 93.21(13) . . ?
O11 V2 O9 153.64(13) . . ?
O15 V2 O5 97.76(14) . . ?
O10 V2 O5 155.48(13) . . ?
O11 V2 O5 86.92(12) . . ?
O9 V2 O5 73.67(10) . . ?
O15 V2 O7 170.95(14) . . ?
O10 V2 O7 83.01(12) . . ?
O11 V2 O7 81.70(12) . . ?
O9 V2 O7 75.94(10) . . ?
O5 V2 O7 73.83(10) . . ?
O15 V2 V1 135.10(12) . . ?
O10 V2 V1 84.32(9) . . ?
O11 V2 V1 33.82(10) . . ?
O9 V2 V1 125.02(8) . . ?
O5 V2 V1 86.54(6) . . ?
O7 V2 V1 49.18(7) . . ?
O15 V2 V3 133.48(12) . 2_676 ?
O10 V2 V3 78.56(11) . 2_676 ?
O11 V2 V3 124.35(10) . 2_676 ?
O9 V2 V3 35.40(8) . 2_676 ?
O5 V2 V3 78.96(8) . 2_676 ?
O7 V2 V3 42.65(6) . 2_676 ?
V1 V2 V3 91.31(2) . 2_676 ?
O16 V3 O4 107.67(14) . . ?
O16 V3 O9 99.90(14) . 2_676 ?
O4 V3 O9 98.86(14) . 2_676 ?
O16 V3 O5 94.84(14) . . ?
O4 V3 O5 94.39(13) . . ?
O9 V3 O5 156.12(11) 2_676 . ?
O16 V3 O7 87.69(12) . . ?
O4 V3 O7 163.89(11) . . ?
O9 V3 O7 82.79(11) 2_676 . ?
O5 V3 O7 79.12(10) . . ?
O16 V3 O7 164.30(13) . 2_676 ?
O4 V3 O7 87.25(11) . 2_676 ?
O9 V3 O7 82.10(10) 2_676 2_676 ?
O5 V3 O7 78.77(11) . 2_676 ?
O7 V3 O7 77.07(11) . 2_676 ?
O16 V3 V5 84.81(11) . . ?
O4 V3 V5 136.91(11) . . ?
O9 V3 V5 38.08(8) 2_676 . ?
O5 V3 V5 126.27(8) . . ?
O7 V3 V5 47.15(7) . . ?
O7 V3 V5 87.49(7) 2_676 . ?
O16 V3 V1 38.55(10) . . ?
O4 V3 V1 146.06(10) . . ?
O9 V3 V1 92.49(9) 2_676 . ?
O5 V3 V1 87.39(8) . . ?
O7 V3 V1 49.14(7) . . ?
O7 V3 V1 126.14(7) 2_676 . ?
V5 V3 V1 60.07(2) . . ?
O16 V3 V4 144.58(10) . 2_676 ?
O4 V3 V4 37.19(9) . 2_676 ?
O9 V3 V4 92.39(9) 2_676 2_676 ?
O5 V3 V4 86.22(8) . 2_676 ?
O7 V3 V4 126.98(7) . 2_676 ?
O7 V3 V4 50.06(7) 2_676 2_676 ?
V5 V3 V4 122.59(3) . 2_676 ?
V1 V3 V4 173.20(3) . 2_676 ?
O16 V3 V2 137.96(11) . 2_676 ?
O4 V3 V2 83.97(11) . 2_676 ?
O9 V3 V2 38.09(8) 2_676 2_676 ?
O5 V3 V2 125.13(8) . 2_676 ?
O7 V3 V2 87.76(8) . 2_676 ?
O7 V3 V2 46.36(7) 2_676 2_676 ?
V5 V3 V2 62.22(2) . 2_676 ?
V1 V3 V2 122.14(3) . 2_676 ?
V4 V3 V2 60.44(2) 2_676 2_676 ?
O8 V4 O2 103.92(17) . . ?
O8 V4 O1 103.74(18) . . ?
O2 V4 O1 92.59(14) . . ?
O8 V4 O10 101.98(17) . . ?
O2 V4 O10 88.32(13) . . ?
O1 V4 O10 153.24(12) . . ?
O8 V4 O4 102.44(16) . 2_676 ?
O2 V4 O4 153.12(12) . 2_676 ?
O1 V4 O4 86.25(13) . 2_676 ?
O10 V4 O4 81.10(13) . 2_676 ?
O8 V4 O7 175.04(14) . . ?
O2 V4 O7 80.56(11) . . ?
O1 V4 O7 77.97(11) . . ?
O10 V4 O7 75.80(10) . . ?
O4 V4 O7 72.92(10) 2_676 . ?
O8 V4 V1 135.85(14) . . ?
O2 V4 V1 31.97(9) . . ?
O1 V4 V1 85.54(9) . . ?
O10 V4 V1 81.16(8) . . ?
O4 V4 V1 121.37(8) 2_676 . ?
O7 V4 V1 48.59(6) . . ?
O8 V4 V3 132.61(14) . 2_676 ?
O2 V4 V3 123.19(9) . 2_676 ?
O1 V4 V3 80.72(9) . 2_676 ?
O10 V4 V3 76.48(9) . 2_676 ?
O4 V4 V3 30.18(8) 2_676 2_676 ?
O7 V4 V3 42.74(6) . 2_676 ?
V1 V4 V3 91.26(2) . 2_676 ?
O8 V4 V5 135.86(15) . . ?
O2 V4 V5 80.09(10) . . ?
O1 V4 V5 32.55(9) . . ?
O10 V4 V5 122.14(8) . . ?
O4 V4 V5 84.76(9) 2_676 . ?
O7 V4 V5 46.46(6) . . ?
V1 V4 V5 59.95(2) . . ?
V3 V4 V5 64.472(19) 2_676 . ?
O3 V5 O6 105.28(17) . . ?
O3 V5 O1 102.29(16) . . ?
O6 V5 O1 97.53(15) . . ?
O3 V5 O9 98.16(16) . 2_676 ?
O6 V5 O9 93.99(13) . 2_676 ?
O1 V5 O9 152.90(11) . 2_676 ?
O3 V5 O5 97.24(16) . 2_676 ?
O6 V5 O5 155.97(12) . 2_676 ?
O1 V5 O5 85.56(12) . 2_676 ?
O9 V5 O5 74.32(10) 2_676 2_676 ?
O3 V5 O7 170.43(16) . . ?
O6 V5 O7 82.90(12) . . ?
O1 V5 O7 81.18(11) . . ?
O9 V5 O7 76.01(10) 2_676 . ?
O5 V5 O7 74.00(10) 2_676 . ?
O3 V5 V3 133.31(13) . . ?
O6 V5 V3 78.83(10) . . ?
O1 V5 V3 123.59(10) . . ?
O9 V5 V3 35.76(8) 2_676 . ?
O5 V5 V3 79.66(7) 2_676 . ?
O7 V5 V3 42.42(6) . . ?
O3 V5 V1 139.82(14) . . ?
O6 V5 V1 34.69(10) . . ?
O1 V5 V1 85.35(11) . . ?
O9 V5 V1 90.43(9) 2_676 . ?
O5 V5 V1 122.81(8) 2_676 . ?
O7 V5 V1 48.82(7) . . ?
V3 V5 V1 60.02(2) . . ?
O3 V5 V4 134.77(13) . . ?
O6 V5 V4 84.97(10) . . ?
O1 V5 V4 32.60(10) . . ?
O9 V5 V4 125.45(8) 2_676 . ?
O5 V5 V4 85.07(8) 2_676 . ?
O7 V5 V4 49.67(7) . . ?
V3 V5 V4 91.69(2) . . ?
V1 V5 V4 59.70(2) . . ?
V5 O1 V4 114.86(15) . . ?
V1 O2 V4 115.67(15) . . ?
V3 O4 V4 112.62(13) . 2_676 ?
V3 O5 V5 106.53(14) . 2_676 ?
V3 O5 V2 105.37(11) . . ?
V5 O5 V2 99.11(10) 2_676 . ?
V5 O6 V1 114.58(13) . . ?
V3 O7 V3 102.93(11) . 2_676 ?
V3 O7 V2 98.95(10) . . ?
V3 O7 V2 90.99(9) 2_676 . ?
V3 O7 V5 90.44(9) . . ?
V3 O7 V5 98.41(11) 2_676 . ?
V2 O7 V5 164.93(13) . . ?
V3 O7 V1 88.51(9) . . ?
V3 O7 V1 168.15(13) 2_676 . ?
V2 O7 V1 84.07(10) . . ?
V5 O7 V1 84.42(8) . . ?
V3 O7 V4 169.04(12) . . ?
V3 O7 V4 87.21(8) 2_676 . ?
V2 O7 V4 84.86(9) . . ?
V5 O7 V4 83.87(8) . . ?
V1 O7 V4 81.64(9) . . ?
V3 O9 V5 106.16(14) 2_676 2_676 ?
V3 O9 V2 106.52(11) 2_676 . ?
V5 O9 V2 107.00(12) 2_676 . ?
V2 O10 V4 115.41(15) . . ?
V2 O11 V1 112.97(17) . . ?
V3 O16 V1 111.42(14) . . ?
C3 N1 C2 118.7(4) . . ?
C3 N1 Cu1 130.3(3) . . ?
C2 N1 Cu1 110.9(3) . . ?
C6 N2 C1 118.7(4) . . ?
C6 N2 Cu1 128.8(3) . . ?
C1 N2 Cu1 112.4(3) . . ?
O12 Cu1 O13 88.16(15) . . ?
O12 Cu1 N2 162.37(15) . . ?
O13 Cu1 N2 94.36(16) . . ?
O12 Cu1 N1 93.81(14) . . ?
O13 Cu1 N1 175.75(13) . . ?
N2 Cu1 N1 82.63(15) . . ?
O12 Cu1 Cl1 101.18(14) . . ?
O13 Cu1 Cl1 87.57(16) . . ?
N2 Cu1 Cl1 96.36(14) . . ?
N1 Cu1 Cl1 95.73(16) . . ?
N2 C1 C9 122.7(4) . . ?
N2 C1 C2 116.7(3) . . ?
C9 C1 C2 120.6(4) . . ?
N1 C2 C4 122.6(4) . . ?
N1 C2 C1 117.2(4) . . ?
C4 C2 C1 120.2(4) . . ?
N1 C3 C7 122.7(4) . . ?
C2 C4 C5 117.7(4) . . ?
C2 C4 C8 118.2(5) . . ?
C5 C4 C8 124.1(5) . . ?
C7 C5 C4 118.6(5) . . ?
N2 C6 C10 121.8(5) . . ?
C5 C7 C3 119.7(5) . . ?
C11 C8 C4 121.7(5) . . ?
C12 C9 C1 117.4(5) . . ?
C12 C9 C11 124.1(4) . . ?
C1 C9 C11 118.5(5) . . ?
C12 C10 C6 119.9(5) . . ?
C8 C11 C9 120.7(4) . . ?
C10 C12 C9 119.5(4) . . ?

_diffrn_measured_fraction_theta_max 0.522
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.441
_refine_diff_density_max         0.532
_refine_diff_density_min         -1.321
_refine_diff_density_rms         0.116
_database_code_depnum_ccdc_archive 'CCDC 956961'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sad

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H16 Cu2 N4 O38 V10'
_chemical_formula_weight         1604.89

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.3733(5)
_cell_length_b                   10.4132(6)
_cell_length_c                   13.5904(8)
_cell_angle_alpha                92.295(4)
_cell_angle_beta                 92.331(4)
_cell_angle_gamma                98.086(4)
_cell_volume                     1170.98(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    2.900
_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_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14908
_diffrn_reflns_av_R_equivalents  0.1041
_diffrn_reflns_av_sigmaI/netI    0.1511
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         25.50
_reflns_number_total             3701
_reflns_number_gt                1904
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F^2^, conventional R-factors R are based
 on F, with F set to zero for negative F^2^. The threshold expression of
 F^2^ > 2\s(F^2^) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F^2^ are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0844P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3701
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0700
_refine_ls_wR_factor_ref         0.1881
_refine_ls_wR_factor_gt          0.1630
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_restrained_S_all      0.949
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.3762(2) -0.01711(18) 0.25363(14) 0.0363(5) Uani 1 1 d . . .
V2 V 0.5234(2) 0.22787(16) 0.61357(14) 0.0335(5) Uani 1 1 d . . .
V3 V 0.3115(2) 0.01859(16) 0.47525(14) 0.0317(4) Uani 1 1 d . . .
V4 V 0.2607(2) 0.02502(17) 0.70021(14) 0.0363(5) Uani 1 1 d . . .
V5 V 0.4222(2) -0.20618(17) 0.61819(14) 0.0353(5) Uani 1 1 d . . .
Cu1 Cu 0.07126(16) 0.50735(13) 0.80313(10) 0.0392(4) Uani 1 1 d . . .
O1 O 0.2446(8) -0.1501(6) 0.6765(5) 0.0340(16) Uani 1 1 d . . .
O2 O 0.4274(9) 0.0271(7) 0.7925(5) 0.0389(18) Uani 1 1 d . . .
O3 O 0.3769(9) -0.3597(6) 0.6153(6) 0.0445(19) Uani 1 1 d . . .
O4 O 0.1709(7) 0.0323(6) 0.5581(5) 0.0358(17) Uani 1 1 d . . .
O5 O 0.3024(7) -0.1758(6) 0.4825(5) 0.0303(15) Uani 1 1 d . . .
O6 O 0.5605(8) -0.1674(7) 0.7174(5) 0.0376(18) Uani 1 1 d . . .
O7 O 0.4785(7) 0.0105(6) 0.5954(5) 0.0283(15) Uani 1 1 d . . .
O8 O 0.1095(9) 0.0418(7) 0.7616(6) 0.047(2) Uani 1 1 d . . .
O9 O 0.4088(8) 0.1952(6) 0.4792(5) 0.0347(16) Uani 1 1 d . . .
O10 O 0.3429(8) 0.2046(7) 0.6765(5) 0.0359(17) Uani 1 1 d . . .
O11 O 0.3419(8) -0.1904(7) 0.2855(5) 0.0352(17) Uani 1 1 d . . .
O12 O 0.0220(9) 0.6542(7) 0.7263(5) 0.0446(19) Uani 1 1 d . . .
O13 O -0.0934(9) 0.3917(8) 0.7152(6) 0.051(2) Uani 1 1 d . . .
O14 O 0.2634(9) -0.0161(7) 0.1577(6) 0.0453(19) Uani 1 1 d . . .
O15 O 0.5676(9) 0.3812(7) 0.6111(6) 0.0441(19) Uani 1 1 d . . .
O16 O 0.2178(8) 0.0118(6) 0.3628(5) 0.0373(17) Uani 1 1 d . . .
O17 O -0.2166(9) 0.6188(7) 0.5790(6) 0.053(2) Uani 1 1 d . . .
O18 O 0.0078(10) 0.2613(8) 0.5553(6) 0.057(2) Uani 1 1 d . . .
O19 O 0.2519(9) 0.4382(7) 0.7179(6) 0.049(2) Uani 1 1 d . . .
N1 N 0.2268(10) 0.6188(8) 0.8989(6) 0.037(2) Uani 1 1 d . . .
N2 N 0.0737(10) 0.3778(9) 0.9058(7) 0.041(2) Uani 1 1 d . . .
C1 C 0.1759(13) 0.4207(11) 0.9858(8) 0.042(3) Uani 1 1 d . . .
C2 C 0.2616(12) 0.5511(11) 0.9804(8) 0.037(3) Uani 1 1 d . . .
C3 C 0.3022(14) 0.7379(12) 0.8941(9) 0.047(3) Uani 1 1 d . . .
H1 H 0.2781 0.7852 0.8402 0.056 Uiso 1 1 calc R . .
C4 C 0.3702(13) 0.6046(11) 1.0562(8) 0.041(3) Uani 1 1 d . . .
C5 C 0.4490(15) 0.7311(13) 1.0497(10) 0.054(3) Uani 1 1 d . . .
H2 H 0.5205 0.7696 1.1001 0.065 Uiso 1 1 calc R . .
C6 C -0.0051(15) 0.2594(11) 0.9084(10) 0.051(3) Uani 1 1 d . . .
H3 H -0.0776 0.2291 0.8562 0.061 Uiso 1 1 calc R . .
C7 C 0.4183(15) 0.7981(13) 0.9668(10) 0.058(4) Uani 1 1 d . . .
H4 H 0.4726 0.8810 0.9588 0.069 Uiso 1 1 calc R . .
C8 C 0.3922(16) 0.5238(14) 1.1377(9) 0.058(4) Uani 1 1 d . . .
H5 H 0.4645 0.5581 1.1890 0.069 Uiso 1 1 calc R . .
C9 C 0.2058(14) 0.3475(11) 1.0654(9) 0.045(3) Uani 1 1 d . . .
C10 C 0.0142(16) 0.1768(12) 0.9851(10) 0.057(3) Uani 1 1 d . . .
H6 H -0.0428 0.0933 0.9835 0.069 Uiso 1 1 calc R . .
C11 C 0.3170(15) 0.4040(14) 1.1450(9) 0.055(3) Uani 1 1 d . . .
H7 H 0.3353 0.3572 1.2002 0.066 Uiso 1 1 calc R . .
C12 C 0.1191(16) 0.2219(12) 1.0629(11) 0.061(4) Uani 1 1 d . . .
H8 H 0.1329 0.1685 1.1149 0.074 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
V1 0.0381(10) 0.0291(10) 0.0401(11) 0.0002(8) -0.0026(8) 0.0010(8)
V2 0.0344(9) 0.0215(9) 0.0428(11) -0.0060(8) -0.0001(8) 0.0007(7)
V3 0.0279(9) 0.0232(9) 0.0427(11) -0.0014(8) -0.0026(8) 0.0010(7)
V4 0.0337(10) 0.0280(10) 0.0458(11) -0.0024(8) 0.0021(8) 0.0012(7)
V5 0.0371(10) 0.0219(9) 0.0454(12) 0.0010(8) 0.0011(8) -0.0008(7)
Cu1 0.0386(7) 0.0324(8) 0.0434(8) -0.0045(6) -0.0050(6) -0.0025(6)
O1 0.034(4) 0.024(4) 0.040(4) -0.002(3) -0.001(3) -0.005(3)
O2 0.044(4) 0.033(4) 0.037(4) -0.002(3) -0.008(3) 0.002(3)
O3 0.055(5) 0.023(4) 0.052(5) 0.004(4) -0.002(4) -0.005(3)
O4 0.027(4) 0.029(4) 0.051(5) -0.007(3) 0.003(3) 0.003(3)
O5 0.028(3) 0.022(4) 0.041(4) -0.002(3) 0.000(3) 0.001(3)
O6 0.033(4) 0.032(4) 0.045(5) -0.001(3) -0.012(3) 0.002(3)
O7 0.031(3) 0.015(3) 0.038(4) 0.004(3) -0.002(3) 0.004(3)
O8 0.045(4) 0.036(5) 0.058(5) -0.008(4) 0.006(4) -0.001(3)
O9 0.030(4) 0.031(4) 0.044(4) -0.004(3) -0.002(3) 0.008(3)
O10 0.031(4) 0.029(4) 0.045(4) -0.009(3) -0.005(3) 0.000(3)
O11 0.035(4) 0.031(4) 0.038(4) -0.004(3) -0.002(3) 0.003(3)
O12 0.054(5) 0.031(4) 0.045(5) 0.003(3) -0.007(4) -0.004(3)
O13 0.047(5) 0.047(5) 0.055(5) -0.004(4) -0.015(4) -0.004(4)
O14 0.051(4) 0.030(4) 0.053(5) 0.007(4) -0.007(4) 0.002(3)
O15 0.050(4) 0.028(4) 0.052(5) -0.011(3) -0.013(4) 0.004(3)
O16 0.036(4) 0.029(4) 0.046(4) 0.005(3) -0.003(3) 0.001(3)
O17 0.043(4) 0.037(5) 0.075(6) 0.007(4) -0.011(4) -0.006(4)
O18 0.047(5) 0.049(5) 0.071(6) -0.008(4) -0.003(4) -0.003(4)
O19 0.048(5) 0.033(4) 0.064(6) 0.002(4) 0.015(4) -0.005(3)
N1 0.040(5) 0.027(5) 0.041(5) -0.006(4) -0.002(4) -0.005(4)
N2 0.040(5) 0.037(6) 0.046(6) -0.006(4) -0.005(4) 0.002(4)
C1 0.037(6) 0.049(7) 0.041(7) -0.012(6) 0.001(5) 0.016(5)
C2 0.038(6) 0.043(7) 0.031(6) -0.006(5) 0.002(5) 0.006(5)
C3 0.050(7) 0.042(7) 0.049(7) -0.004(6) 0.004(6) 0.006(6)
C4 0.038(6) 0.045(7) 0.040(7) -0.007(6) -0.008(5) 0.005(5)
C5 0.047(7) 0.060(9) 0.051(8) -0.013(7) -0.008(6) 0.001(6)
C6 0.061(8) 0.027(6) 0.062(8) -0.010(6) 0.000(6) 0.000(6)
C7 0.050(7) 0.047(8) 0.071(9) -0.023(7) 0.004(7) 0.000(6)
C8 0.051(8) 0.077(10) 0.040(8) -0.005(7) -0.006(6) -0.004(7)
C9 0.050(7) 0.037(7) 0.049(7) 0.002(6) 0.004(6) 0.015(5)
C10 0.065(8) 0.037(7) 0.070(9) 0.002(7) 0.008(7) 0.005(6)
C11 0.050(7) 0.080(10) 0.038(7) -0.002(7) -0.004(6) 0.023(7)
C12 0.068(9) 0.041(8) 0.079(10) 0.015(7) 0.006(8) 0.018(7)

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O14 1.580(7) . ?
V1 O2 1.798(8) 2_656 ?
V1 O11 1.858(7) . ?
V1 O6 1.940(7) 2_656 ?
V1 O16 2.071(8) . ?
V1 O7 2.336(6) 2_656 ?
V1 V2 3.081(3) 2_656 ?
V1 V4 3.092(2) 2_656 ?
V1 V3 3.099(3) . ?
V1 V5 3.102(3) 2_656 ?
V2 O15 1.589(7) . ?
V2 O10 1.759(7) . ?
V2 O11 1.829(7) 2_656 ?
V2 O9 2.021(7) . ?
V2 O5 2.109(7) 2_656 ?
V2 O7 2.244(6) . ?
V2 V1 3.081(3) 2_656 ?
V3 O4 1.678(7) . ?
V3 O16 1.683(7) . ?
V3 O9 1.902(7) . ?
V3 O5 2.021(6) . ?
V3 O7 2.091(7) 2_656 ?
V3 O7 2.118(6) . ?
V3 V5 3.100(2) 2_656 ?
V3 V4 3.103(3) . ?
V4 O8 1.571(8) . ?
V4 O1 1.824(7) . ?
V4 O2 1.835(7) . ?
V4 O10 1.943(7) . ?
V4 O4 2.051(7) . ?
V4 O7 2.377(7) . ?
V4 V1 3.092(2) 2_656 ?
V4 V5 3.113(2) . ?
V5 O3 1.589(7) . ?
V5 O6 1.738(6) . ?
V5 O1 1.867(7) . ?
V5 O9 1.972(7) 2_656 ?
V5 O5 2.119(6) . ?
V5 O7 2.275(6) . ?
V5 V3 3.100(2) 2_656 ?
V5 V1 3.102(3) 2_656 ?
Cu1 O12 1.967(7) . ?
Cu1 N2 1.981(9) . ?
Cu1 N1 2.013(8) . ?
Cu1 O13 2.015(7) . ?
Cu1 O19 2.128(8) . ?
O2 V1 1.798(8) 2_656 ?
O5 V2 2.109(7) 2_656 ?
O6 V1 1.940(7) 2_656 ?
O7 V3 2.091(7) 2_656 ?
O7 V1 2.336(6) 2_656 ?
O9 V5 1.972(7) 2_656 ?
O11 V2 1.829(7) 2_656 ?
N1 C3 1.316(14) . ?
N1 C2 1.380(13) . ?
N2 C6 1.316(14) . ?
N2 C1 1.376(13) . ?
C1 C9 1.382(16) . ?
C1 C2 1.449(16) . ?
C2 C4 1.391(14) . ?
C3 C7 1.420(16) . ?
C4 C5 1.396(17) . ?
C4 C8 1.439(16) . ?
C5 C7 1.383(18) . ?
C6 C10 1.397(17) . ?
C8 C11 1.325(18) . ?
C9 C12 1.402(17) . ?
C9 C11 1.448(17) . ?
C10 C12 1.371(18) . ?

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
O14 V1 O2 104.2(4) . 2_656 ?
O14 V1 O11 102.7(3) . . ?
O2 V1 O11 93.8(3) 2_656 . ?
O14 V1 O6 101.2(3) . 2_656 ?
O2 V1 O6 89.6(3) 2_656 2_656 ?
O11 V1 O6 154.2(3) . 2_656 ?
O14 V1 O16 101.2(4) . . ?
O2 V1 O16 154.1(3) 2_656 . ?
O11 V1 O16 85.6(3) . . ?
O6 V1 O16 80.4(3) 2_656 . ?
O14 V1 O7 173.9(4) . 2_656 ?
O2 V1 O7 81.6(3) 2_656 2_656 ?
O11 V1 O7 78.4(3) . 2_656 ?
O6 V1 O7 76.9(2) 2_656 2_656 ?
O16 V1 O7 72.9(2) . 2_656 ?
O14 V1 V2 135.4(3) . 2_656 ?
O2 V1 V2 81.1(2) 2_656 2_656 ?
O11 V1 V2 33.0(2) . 2_656 ?
O6 V1 V2 123.3(2) 2_656 2_656 ?
O16 V1 V2 84.49(19) . 2_656 ?
O7 V1 V2 46.47(15) 2_656 2_656 ?
O14 V1 V4 136.2(3) . 2_656 ?
O2 V1 V4 32.0(2) 2_656 2_656 ?
O11 V1 V4 86.8(2) . 2_656 ?
O6 V1 V4 82.6(2) 2_656 2_656 ?
O16 V1 V4 122.31(19) . 2_656 ?
O7 V1 V4 49.57(16) 2_656 2_656 ?
V2 V1 V4 60.90(6) 2_656 2_656 ?
O14 V1 V3 131.6(3) . . ?
O2 V1 V3 123.9(2) 2_656 . ?
O11 V1 V3 80.8(2) . . ?
O6 V1 V3 76.2(2) 2_656 . ?
O16 V1 V3 30.50(18) . . ?
O7 V1 V3 42.41(16) 2_656 . ?
V2 V1 V3 64.39(6) 2_656 . ?
V4 V1 V3 91.88(7) 2_656 . ?
O14 V1 V5 131.6(3) . 2_656 ?
O2 V1 V5 80.5(2) 2_656 2_656 ?
O11 V1 V5 125.3(2) . 2_656 ?
O6 V1 V5 30.54(19) 2_656 2_656 ?
O16 V1 V5 78.9(2) . 2_656 ?
O7 V1 V5 46.90(15) 2_656 2_656 ?
V2 V1 V5 92.95(7) 2_656 2_656 ?
V4 V1 V5 60.33(6) 2_656 2_656 ?
V3 V1 V5 59.98(6) . 2_656 ?
O15 V2 O10 104.4(4) . . ?
O15 V2 O11 101.7(3) . 2_656 ?
O10 V2 O11 97.3(3) . 2_656 ?
O15 V2 O9 98.2(3) . . ?
O10 V2 O9 93.5(3) . . ?
O11 V2 O9 154.1(3) 2_656 . ?
O15 V2 O5 98.1(4) . 2_656 ?
O10 V2 O5 155.7(3) . 2_656 ?
O11 V2 O5 86.7(3) 2_656 2_656 ?
O9 V2 O5 74.1(3) . 2_656 ?
O15 V2 O7 171.4(4) . . ?
O10 V2 O7 82.9(3) . . ?
O11 V2 O7 81.4(3) 2_656 . ?
O9 V2 O7 76.6(3) . . ?
O5 V2 O7 73.9(2) 2_656 . ?
O15 V2 V1 135.2(3) . 2_656 ?
O10 V2 V1 84.3(2) . 2_656 ?
O11 V2 V1 33.6(2) 2_656 2_656 ?
O9 V2 V1 125.5(2) . 2_656 ?
O5 V2 V1 86.15(18) 2_656 2_656 ?
O7 V2 V1 49.00(16) . 2_656 ?
O4 V3 O16 107.1(3) . . ?
O4 V3 O9 98.4(3) . . ?
O16 V3 O9 98.5(3) . . ?
O4 V3 O5 95.5(3) . . ?
O16 V3 O5 95.0(3) . . ?
O9 V3 O5 156.8(3) . . ?
O4 V3 O7 164.9(3) . 2_656 ?
O16 V3 O7 87.5(3) . 2_656 ?
O9 V3 O7 82.7(3) . 2_656 ?
O5 V3 O7 79.2(3) . 2_656 ?
O4 V3 O7 87.6(3) . . ?
O16 V3 O7 164.9(3) . . ?
O9 V3 O7 82.2(3) . . ?
O5 V3 O7 79.8(2) . . ?
O7 V3 O7 77.6(3) 2_656 . ?
O4 V3 V1 145.6(2) . . ?
O16 V3 V1 38.6(2) . . ?
O9 V3 V1 91.8(2) . . ?
O5 V3 V1 87.2(2) . . ?
O7 V3 V1 48.90(17) 2_656 . ?
O7 V3 V1 126.43(19) . . ?
O4 V3 V5 136.0(2) . 2_656 ?
O16 V3 V5 84.4(2) . 2_656 ?
O9 V3 V5 37.6(2) . 2_656 ?
O5 V3 V5 126.4(2) . 2_656 ?
O7 V3 V5 47.22(17) 2_656 2_656 ?
O7 V3 V5 87.25(18) . 2_656 ?
V1 V3 V5 60.06(6) . 2_656 ?
O4 V3 V4 37.7(2) . . ?
O16 V3 V4 144.6(3) . . ?
O9 V3 V4 92.7(2) . . ?
O5 V3 V4 86.9(2) . . ?
O7 V3 V4 127.32(18) 2_656 . ?
O7 V3 V4 49.91(18) . . ?
V1 V3 V4 173.61(8) . . ?
V5 V3 V4 122.30(7) 2_656 . ?
O8 V4 O1 103.9(4) . . ?
O8 V4 O2 104.9(4) . . ?
O1 V4 O2 92.7(3) . . ?
O8 V4 O10 101.3(3) . . ?
O1 V4 O10 153.7(3) . . ?
O2 V4 O10 88.1(3) . . ?
O8 V4 O4 102.1(3) . . ?
O1 V4 O4 86.4(3) . . ?
O2 V4 O4 152.4(3) . . ?
O10 V4 O4 81.0(3) . . ?
O8 V4 O7 174.6(3) . . ?
O1 V4 O7 78.5(3) . . ?
O2 V4 O7 79.7(3) . . ?
O10 V4 O7 75.8(3) . . ?
O4 V4 O7 73.0(2) . . ?
O8 V4 V1 136.1(3) . 2_656 ?
O1 V4 V1 85.9(2) . 2_656 ?
O2 V4 V1 31.3(2) . 2_656 ?
O10 V4 V1 81.2(2) . 2_656 ?
O4 V4 V1 121.3(2) . 2_656 ?
O7 V4 V1 48.42(15) . 2_656 ?
O8 V4 V3 132.2(3) . . ?
O1 V4 V3 80.6(2) . . ?
O2 V4 V3 122.6(3) . . ?
O10 V4 V3 76.9(2) . . ?
O4 V4 V3 30.04(19) . . ?
O7 V4 V3 42.98(15) . . ?
V1 V4 V3 91.36(7) 2_656 . ?
O8 V4 V5 136.4(3) . . ?
O1 V4 V5 32.9(2) . . ?
O2 V4 V5 79.7(2) . . ?
O10 V4 V5 122.3(2) . . ?
O4 V4 V5 84.8(2) . . ?
O7 V4 V5 46.62(15) . . ?
V1 V4 V5 59.99(6) 2_656 . ?
V3 V4 V5 64.29(6) . . ?
O3 V5 O6 105.7(4) . . ?
O3 V5 O1 102.5(4) . . ?
O6 V5 O1 97.6(3) . . ?
O3 V5 O9 98.1(3) . 2_656 ?
O6 V5 O9 93.3(3) . 2_656 ?
O1 V5 O9 153.0(3) . 2_656 ?
O3 V5 O5 97.0(3) . . ?
O6 V5 O5 155.8(3) . . ?
O1 V5 O5 85.4(3) . . ?
O9 V5 O5 74.9(3) 2_656 . ?
O3 V5 O7 170.7(3) . . ?
O6 V5 O7 82.5(3) . . ?
O1 V5 O7 80.4(3) . . ?
O9 V5 O7 76.6(3) 2_656 . ?
O5 V5 O7 74.3(2) . . ?
O3 V5 V3 133.8(3) . 2_656 ?
O6 V5 V3 78.6(2) . 2_656 ?
O1 V5 V3 122.8(2) . 2_656 ?
O9 V5 V3 36.1(2) 2_656 2_656 ?
O5 V5 V3 79.70(18) . 2_656 ?
O7 V5 V3 42.41(17) . 2_656 ?
O3 V5 V1 140.0(3) . 2_656 ?
O6 V5 V1 34.5(2) . 2_656 ?
O1 V5 V1 84.9(2) . 2_656 ?
O9 V5 V1 90.3(2) 2_656 2_656 ?
O5 V5 V1 122.88(18) . 2_656 ?
O7 V5 V1 48.56(16) . 2_656 ?
V3 V5 V1 59.96(6) 2_656 2_656 ?
O3 V5 V4 134.5(3) . . ?
O6 V5 V4 85.0(2) . . ?
O1 V5 V4 32.1(2) . . ?
O9 V5 V4 125.8(2) 2_656 . ?
O5 V5 V4 85.04(18) . . ?
O7 V5 V4 49.41(17) . . ?
V3 V5 V4 91.47(7) 2_656 . ?
V1 V5 V4 59.68(6) 2_656 . ?
O12 Cu1 N2 163.2(4) . . ?
O12 Cu1 N1 94.2(3) . . ?
N2 Cu1 N1 83.5(4) . . ?
O12 Cu1 O13 87.9(3) . . ?
N2 Cu1 O13 93.6(3) . . ?
N1 Cu1 O13 176.1(4) . . ?
O12 Cu1 O19 101.0(3) . . ?
N2 Cu1 O19 95.9(3) . . ?
N1 Cu1 O19 95.5(3) . . ?
O13 Cu1 O19 87.3(3) . . ?
V4 O1 V5 115.0(4) . . ?
V1 O2 V4 116.7(4) 2_656 . ?
V3 O4 V4 112.2(3) . . ?
V3 O5 V2 105.7(3) . 2_656 ?
V3 O5 V5 106.0(3) . . ?
V2 O5 V5 98.5(3) 2_656 . ?
V5 O6 V1 114.9(4) . 2_656 ?
V3 O7 V3 102.4(3) 2_656 . ?
V3 O7 V2 98.8(3) 2_656 . ?
V3 O7 V2 91.3(2) . . ?
V3 O7 V5 90.4(2) 2_656 . ?
V3 O7 V5 97.6(2) . . ?
V2 O7 V5 165.6(3) . . ?
V3 O7 V1 88.7(2) 2_656 2_656 ?
V3 O7 V1 168.6(3) . 2_656 ?
V2 O7 V1 84.5(2) . 2_656 ?
V5 O7 V1 84.5(2) . 2_656 ?
V3 O7 V4 169.5(3) 2_656 . ?
V3 O7 V4 87.1(2) . . ?
V2 O7 V4 85.2(2) . . ?
V5 O7 V4 84.0(2) . . ?
V1 O7 V4 82.0(2) 2_656 . ?
V3 O9 V5 106.3(3) . 2_656 ?
V3 O9 V2 105.4(3) . . ?
V5 O9 V2 106.7(3) 2_656 . ?
V2 O10 V4 115.3(4) . . ?
V2 O11 V1 113.3(3) 2_656 . ?
V3 O16 V1 110.9(3) . . ?
C3 N1 C2 117.4(9) . . ?
C3 N1 Cu1 131.5(8) . . ?
C2 N1 Cu1 111.0(7) . . ?
C6 N2 C1 116.5(11) . . ?
C6 N2 Cu1 130.2(8) . . ?
C1 N2 Cu1 113.3(8) . . ?
N2 C1 C9 125.0(11) . . ?
N2 C1 C2 115.1(11) . . ?
C9 C1 C2 119.9(10) . . ?
N1 C2 C4 122.5(10) . . ?
N1 C2 C1 117.0(9) . . ?
C4 C2 C1 120.5(10) . . ?
N1 C3 C7 123.5(12) . . ?
C2 C4 C5 119.2(11) . . ?
C2 C4 C8 116.5(11) . . ?
C5 C4 C8 124.3(10) . . ?
C7 C5 C4 118.6(11) . . ?
N2 C6 C10 123.7(12) . . ?
C5 C7 C3 118.7(12) . . ?
C11 C8 C4 124.8(11) . . ?
C1 C9 C12 115.5(11) . . ?
C1 C9 C11 119.6(12) . . ?
C12 C9 C11 124.8(12) . . ?
C12 C10 C6 118.3(12) . . ?
C8 C11 C9 118.7(12) . . ?
C10 C12 C9 121.0(12) . . ?

_diffrn_measured_fraction_theta_max 0.849
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.842
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.176
_database_code_depnum_ccdc_archive 'CCDC 956962'