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

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#
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#                                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
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#  except for the purpose of generating routine backup copies
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data_hwt-7

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H14 N6 O12 V4 Zn2'
_chemical_formula_weight         816.83

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'
Zn Zn 0.2839 1.4301 '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                   8.466(5)
_cell_length_b                   10.357(6)
_cell_length_c                   15.391(8)
_cell_angle_alpha                92.394(7)
_cell_angle_beta                 105.807(7)
_cell_angle_gamma                112.067(7)
_cell_volume                     1187.6(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1542
_cell_measurement_theta_min      2.712
_cell_measurement_theta_max      26.325

_exptl_crystal_description       rhombic
_exptl_crystal_colour            lightyellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_exptl_absorpt_coefficient_mu    3.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6162
_exptl_absorpt_correction_T_max  0.6737
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8794
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0640
_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       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.39
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4323
_reflns_number_gt                1792
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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^ > 2sigma(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^)+(0.0083P)^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         4323
_refine_ls_number_parameters     367
_refine_ls_number_restraints     116
_refine_ls_R_factor_all          0.1019
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0553
_refine_ls_wR_factor_gt          0.0505
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.002

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
Zn1 Zn 0.74838(5) 0.26632(4) 0.20214(3) 0.01919(14) Uani 1 1 d . . .
Zn2 Zn 1.25133(6) 0.73344(4) 0.29811(3) 0.01794(14) Uani 1 1 d . . .
V1 V 0.91681(7) 0.55001(6) 0.39351(4) 0.01512(19) Uani 1 1 d . . .
V2 V 1.08443(8) 0.45081(6) 0.10671(5) 0.0162(2) Uani 1 1 d . . .
V3 V 0.51822(7) 0.54644(6) 0.39356(4) 0.0203(2) Uani 1 1 d . . .
V4 V 1.48091(9) 0.45261(7) 0.10683(5) 0.0212(2) Uani 1 1 d . . .
N1 N 0.8848(3) 0.1553(3) 0.2917(2) 0.0202(9) Uani 1 1 d U . .
N2 N 0.5781(3) 0.0583(3) 0.15416(19) 0.0171(10) Uani 1 1 d U . .
N3 N 0.5225(4) -0.1671(3) 0.1513(2) 0.0273(10) Uani 1 1 d U . .
H3B H 0.5298 -0.2452 0.1638 0.033 Uiso 1 1 calc R . .
N4 N 1.1172(4) 0.8470(3) 0.2065(2) 0.0196(9) Uani 1 1 d U . .
N5 N 1.4211(4) 0.9403(3) 0.3465(2) 0.0255(11) Uani 1 1 d U . .
N6 N 1.4727(4) 1.1647(3) 0.3471(2) 0.0309(10) Uani 1 1 d U . .
H6A H 1.4560 1.2377 0.3296 0.037 Uiso 1 1 calc R . .
C1 C 1.0318(5) 0.2086(4) 0.3624(3) 0.0279(12) Uani 1 1 d U . .
H1A H 1.0927 0.3061 0.3784 0.033 Uiso 1 1 calc R . .
C2 C 1.0977(5) 0.1221(4) 0.4134(3) 0.0446(15) Uani 1 1 d U . .
H2A H 1.1995 0.1640 0.4642 0.054 Uiso 1 1 calc R . .
C3 C 1.0245(5) -0.0133(4) 0.3937(3) 0.0351(10) Uani 1 1 d U . .
H3A H 1.0771 -0.0681 0.4263 0.042 Uiso 1 1 calc R . .
C4 C 0.8584(4) -0.0780(4) 0.3195(2) 0.0250(10) Uani 1 1 d U . .
H4A H 0.7945 -0.1754 0.3046 0.030 Uiso 1 1 calc R . .
C5 C 0.8018(4) 0.0138(3) 0.2727(2) 0.0168(9) Uani 1 1 d U . .
C6 C 0.6380(4) -0.0355(3) 0.1951(3) 0.0218(10) Uani 1 1 d U . .
C7 C 0.4249(5) -0.0131(4) 0.0845(3) 0.0271(13) Uani 1 1 d U . .
H7A H 0.3583 0.0281 0.0463 0.033 Uiso 1 1 calc R . .
C8 C 0.3843(5) -0.1500(4) 0.0792(3) 0.0335(11) Uani 1 1 d U . .
H8A H 0.2858 -0.2217 0.0372 0.040 Uiso 1 1 calc R . .
C9 C 0.9671(5) 0.7950(4) 0.1351(3) 0.0299(12) Uani 1 1 d U . .
H9A H 0.9081 0.6973 0.1200 0.036 Uiso 1 1 calc R . .
C10 C 0.8941(5) 0.8728(4) 0.0832(3) 0.0326(12) Uani 1 1 d U . .
H10A H 0.7882 0.8326 0.0346 0.039 Uiso 1 1 calc R . .
C11 C 0.9946(5) 1.0235(4) 0.1095(3) 0.0308(11) Uani 1 1 d U . .
H11A H 0.9548 1.0843 0.0762 0.037 Uiso 1 1 calc R . .
C12 C 1.1412(5) 1.0756(4) 0.1798(3) 0.0220(10) Uani 1 1 d U . .
H12A H 1.2024 1.1731 0.1958 0.026 Uiso 1 1 calc R . .
C13 C 1.2080(5) 0.9893(4) 0.2311(3) 0.0218(10) Uani 1 1 d U . .
C14 C 1.3677(5) 1.0309(4) 0.3083(3) 0.0167(10) Uani 1 1 d U . .
C15 C 1.5787(5) 1.0236(4) 0.4166(3) 0.0322(15) Uani 1 1 d U . .
H15A H 1.6533 0.9904 0.4567 0.039 Uiso 1 1 calc R . .
C16 C 1.6051(5) 1.1669(4) 0.4162(3) 0.0241(10) Uani 1 1 d U . .
H16A H 1.6966 1.2454 0.4562 0.029 Uiso 1 1 calc R . .
O1 O 0.5000 0.5000 0.5000 0.0620(19) Uani 1 2 d S . .
O2 O 1.5000 0.5000 0.0000 0.067(2) Uani 1 2 d S . .
O3 O 1.5938(3) 0.5932(2) 0.1808(2) 0.0424(11) Uani 1 1 d . . .
O4 O 0.4056(4) 0.4074(3) 0.3152(2) 0.0367(11) Uani 1 1 d . . .
O5 O 1.4440(3) 0.6688(2) 0.36600(19) 0.0348(10) Uani 1 1 d U . .
O6 O 0.5600(3) 0.3302(3) 0.1293(2) 0.0329(10) Uani 1 1 d . . .
O7 O 1.0000 0.5000 0.5000 0.0298(13) Uani 1 2 d SU . .
O8 O 1.0000 0.5000 0.0000 0.0304(14) Uani 1 2 d S . .
O9 O 0.9196(3) 0.3251(2) 0.12880(17) 0.0274(8) Uani 1 1 d U . .
O10 O 1.0841(3) 0.6760(3) 0.37085(19) 0.0248(9) Uani 1 1 d . . .
O11 O 1.1756(3) 0.5886(2) 0.18666(17) 0.0313(9) Uani 1 1 d . . .
O12 O 0.8271(3) 0.4114(3) 0.31311(19) 0.0276(10) Uani 1 1 d . . .
O13 O 0.7524(3) 0.6133(2) 0.40237(17) 0.0235(8) Uani 1 1 d . . .
O14 O 1.2424(3) 0.3864(3) 0.09589(19) 0.0253(9) Uani 1 1 d . . .

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
Zn1 0.01993(19) 0.01503(18) 0.0220(2) 0.00437(16) 0.00598(18) 0.00667(15)
Zn2 0.0205(2) 0.0138(2) 0.0215(3) 0.00270(18) 0.0099(2) 0.00679(17)
V1 0.0191(3) 0.0148(3) 0.0086(3) 0.0000(2) 0.0008(2) 0.0064(2)
V2 0.0158(3) 0.0169(3) 0.0217(4) 0.0098(3) 0.0098(3) 0.0093(3)
V3 0.0196(3) 0.0268(3) 0.0205(3) 0.0056(3) 0.0077(3) 0.0146(2)
V4 0.0214(4) 0.0170(3) 0.0256(4) 0.0094(3) 0.0072(3) 0.0075(3)
N1 0.0263(14) 0.0144(12) 0.0214(16) 0.0034(12) 0.0107(12) 0.0074(11)
N2 0.0099(13) 0.0191(14) 0.0184(16) 0.0046(12) 0.0075(12) -0.0008(11)
N3 0.0300(15) 0.0049(12) 0.0417(19) 0.0057(12) 0.0102(14) 0.0017(11)
N4 0.0203(13) 0.0201(13) 0.0185(15) 0.0032(11) 0.0045(11) 0.0093(11)
N5 0.0267(18) 0.0168(15) 0.033(2) 0.0026(15) 0.0063(16) 0.0111(14)
N6 0.0316(15) 0.0276(14) 0.0314(16) 0.0071(13) 0.0081(13) 0.0108(11)
C1 0.0330(18) 0.0220(16) 0.030(2) 0.0032(15) 0.0108(15) 0.0121(15)
C2 0.056(2) 0.0490(17) 0.022(2) -0.0045(19) -0.008(2) 0.0293(19)
C3 0.0360(15) 0.0390(13) 0.0328(16) 0.0106(13) 0.0086(12) 0.0187(12)
C4 0.0289(14) 0.0213(13) 0.0266(16) 0.0067(12) 0.0099(11) 0.0108(11)
C5 0.0178(13) 0.0176(12) 0.0177(14) 0.0023(11) 0.0084(11) 0.0081(10)
C6 0.0246(14) 0.0172(13) 0.0266(16) 0.0052(12) 0.0087(12) 0.0109(11)
C7 0.0220(18) 0.0240(18) 0.031(2) -0.0009(16) 0.0114(16) 0.0027(15)
C8 0.0271(15) 0.0327(15) 0.0342(17) 0.0018(13) 0.0081(13) 0.0065(12)
C9 0.0301(16) 0.0292(16) 0.0306(18) 0.0030(14) 0.0098(13) 0.0121(13)
C10 0.0323(17) 0.0348(16) 0.0306(18) 0.0026(14) 0.0091(14) 0.0143(13)
C11 0.0357(16) 0.0294(14) 0.0315(17) 0.0097(13) 0.0117(13) 0.0163(12)
C12 0.0250(15) 0.0194(14) 0.0221(16) 0.0044(13) 0.0078(12) 0.0089(11)
C13 0.0257(15) 0.0205(14) 0.0237(16) 0.0076(13) 0.0115(12) 0.0109(11)
C14 0.0155(14) 0.0165(14) 0.0174(15) 0.0015(12) 0.0061(12) 0.0052(11)
C15 0.021(2) 0.046(2) 0.036(3) 0.022(2) 0.0058(19) 0.0210(18)
C16 0.0210(15) 0.0199(14) 0.0244(16) 0.0073(12) 0.0038(12) 0.0027(11)
O1 0.047(2) 0.115(3) 0.038(2) 0.049(2) 0.027(2) 0.034(2)
O2 0.047(3) 0.124(4) 0.051(3) 0.052(3) 0.033(2) 0.041(3)
O3 0.0358(15) 0.0133(12) 0.060(2) -0.0021(13) 0.0038(15) -0.0006(12)
O4 0.0321(16) 0.0344(16) 0.037(2) -0.0014(14) 0.0041(15) 0.0116(13)
O5 0.0310(13) 0.0329(12) 0.0426(18) 0.0096(12) 0.0000(13) 0.0227(10)
O6 0.0229(14) 0.0283(14) 0.050(2) -0.0009(14) 0.0060(14) 0.0173(12)
O7 0.0295(17) 0.0400(17) 0.024(2) 0.0146(16) 0.0007(16) 0.0228(15)
O8 0.038(2) 0.037(2) 0.019(2) 0.0139(18) 0.0104(19) 0.0162(19)
O9 0.0263(11) 0.0281(11) 0.0290(13) 0.0077(10) 0.0106(10) 0.0106(9)
O10 0.0175(12) 0.0291(14) 0.0348(16) 0.0176(12) 0.0201(11) 0.0071(11)
O11 0.0474(14) 0.0242(12) 0.0252(16) 0.0027(11) 0.0101(13) 0.0185(11)
O12 0.0328(15) 0.0236(13) 0.0241(18) -0.0078(12) -0.0009(14) 0.0170(12)
O13 0.0238(11) 0.0267(11) 0.0270(14) 0.0038(11) 0.0122(11) 0.0146(10)
O14 0.0200(14) 0.0279(14) 0.0302(18) 0.0031(13) 0.0069(13) 0.0129(11)

_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
Zn1 O9 2.008(3) . ?
Zn1 O12 2.008(3) . ?
Zn1 O6 2.030(3) . ?
Zn1 N2 2.054(3) . ?
Zn1 N1 2.195(3) . ?
Zn2 O10 1.975(3) . ?
Zn2 O11 2.017(3) . ?
Zn2 O5 2.037(3) . ?
Zn2 N5 2.044(3) . ?
Zn2 N4 2.221(3) . ?
V1 O12 1.640(3) . ?
V1 O10 1.658(3) . ?
V1 O7 1.7795(10) . ?
V1 O13 1.780(3) . ?
V2 O11 1.629(2) . ?
V2 O9 1.640(2) . ?
V2 O14 1.745(3) . ?
V2 O8 1.7810(10) . ?
V3 O4 1.622(3) . ?
V3 O5 1.637(3) 1_455 ?
V3 O1 1.7569(11) . ?
V3 O13 1.801(3) . ?
V4 O3 1.598(3) . ?
V4 O6 1.650(3) 1_655 ?
V4 O2 1.7672(12) . ?
V4 O14 1.828(3) . ?
N1 C1 1.317(4) . ?
N1 C5 1.343(4) . ?
N2 C7 1.354(4) . ?
N2 C6 1.359(5) . ?
N3 C6 1.353(4) . ?
N3 C8 1.448(5) . ?
N3 H3B 0.8600 . ?
N4 C9 1.337(5) . ?
N4 C13 1.360(5) . ?
N5 C14 1.285(5) . ?
N5 C15 1.401(5) . ?
N6 C16 1.311(5) . ?
N6 C14 1.335(4) . ?
N6 H6A 0.8600 . ?
C1 C2 1.388(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.285(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.444(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.366(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.458(4) . ?
C7 C8 1.321(5) . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 C10 1.353(7) . ?
C9 H9A 0.9300 . ?
C10 C11 1.444(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.311(5) . ?
C11 H11A 0.9300 . ?
C12 C13 1.392(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.440(5) . ?
C15 C16 1.416(6) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
O1 V3 1.7569(11) 2_666 ?
O2 V4 1.7672(12) 2_865 ?
O5 V3 1.637(3) 1_655 ?
O6 V4 1.650(3) 1_455 ?
O7 V1 1.7795(10) 2_766 ?
O8 V2 1.7810(10) 2_765 ?

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
O9 Zn1 O12 111.22(11) . . ?
O9 Zn1 O6 98.84(13) . . ?
O12 Zn1 O6 93.95(12) . . ?
O9 Zn1 N2 108.36(11) . . ?
O12 Zn1 N2 138.77(12) . . ?
O6 Zn1 N2 91.00(11) . . ?
O9 Zn1 N1 96.50(12) . . ?
O12 Zn1 N1 86.87(12) . . ?
O6 Zn1 N1 163.18(11) . . ?
N2 Zn1 N1 77.60(11) . . ?
O10 Zn2 O11 112.12(11) . . ?
O10 Zn2 O5 101.03(13) . . ?
O11 Zn2 O5 91.58(11) . . ?
O10 Zn2 N5 108.01(14) . . ?
O11 Zn2 N5 138.44(14) . . ?
O5 Zn2 N5 91.03(12) . . ?
O10 Zn2 N4 97.68(13) . . ?
O11 Zn2 N4 86.87(12) . . ?
O5 Zn2 N4 160.35(12) . . ?
N5 Zn2 N4 77.44(13) . . ?
O12 V1 O10 109.97(15) . . ?
O12 V1 O7 108.78(11) . . ?
O10 V1 O7 109.44(10) . . ?
O12 V1 O13 110.36(13) . . ?
O10 V1 O13 110.08(14) . . ?
O7 V1 O13 108.17(9) . . ?
O11 V2 O9 110.79(14) . . ?
O11 V2 O14 110.96(13) . . ?
O9 V2 O14 109.11(14) . . ?
O11 V2 O8 109.19(11) . . ?
O9 V2 O8 109.22(9) . . ?
O14 V2 O8 107.49(11) . . ?
O4 V3 O5 109.30(15) . 1_455 ?
O4 V3 O1 109.29(12) . . ?
O5 V3 O1 112.07(12) 1_455 . ?
O4 V3 O13 110.04(15) . . ?
O5 V3 O13 108.78(12) 1_455 . ?
O1 V3 O13 107.32(9) . . ?
O3 V4 O6 111.84(15) . 1_655 ?
O3 V4 O2 106.75(12) . . ?
O6 V4 O2 108.76(13) 1_655 . ?
O3 V4 O14 111.21(15) . . ?
O6 V4 O14 111.56(13) 1_655 . ?
O2 V4 O14 106.42(10) . . ?
C1 N1 C5 116.5(3) . . ?
C1 N1 Zn1 128.8(2) . . ?
C5 N1 Zn1 114.6(2) . . ?
C7 N2 C6 109.1(3) . . ?
C7 N2 Zn1 136.1(3) . . ?
C6 N2 Zn1 114.51(19) . . ?
C6 N3 C8 106.3(3) . . ?
C6 N3 H3B 126.9 . . ?
C8 N3 H3B 126.9 . . ?
C9 N4 C13 119.3(4) . . ?
C9 N4 Zn2 129.4(3) . . ?
C13 N4 Zn2 111.3(2) . . ?
C14 N5 C15 103.7(3) . . ?
C14 N5 Zn2 115.4(2) . . ?
C15 N5 Zn2 140.6(3) . . ?
C16 N6 C14 108.9(4) . . ?
C16 N6 H6A 125.5 . . ?
C14 N6 H6A 125.5 . . ?
N1 C1 C2 121.3(3) . . ?
N1 C1 H1A 119.4 . . ?
C2 C1 H1A 119.4 . . ?
C3 C2 C1 122.9(4) . . ?
C3 C2 H2A 118.5 . . ?
C1 C2 H2A 118.5 . . ?
C2 C3 C4 118.2(4) . . ?
C2 C3 H3A 120.9 . . ?
C4 C3 H3A 120.9 . . ?
C5 C4 C3 115.2(3) . . ?
C5 C4 H4A 122.4 . . ?
C3 C4 H4A 122.4 . . ?
N1 C5 C4 125.6(3) . . ?
N1 C5 C6 112.7(3) . . ?
C4 C5 C6 121.7(3) . . ?
N3 C6 N2 108.3(3) . . ?
N3 C6 C5 131.4(3) . . ?
N2 C6 C5 120.3(3) . . ?
C8 C7 N2 109.6(4) . . ?
C8 C7 H7A 125.2 . . ?
N2 C7 H7A 125.2 . . ?
C7 C8 N3 106.8(3) . . ?
C7 C8 H8A 126.6 . . ?
N3 C8 H8A 126.6 . . ?
N4 C9 C10 125.4(4) . . ?
N4 C9 H9A 117.3 . . ?
C10 C9 H9A 117.3 . . ?
C9 C10 C11 114.3(4) . . ?
C9 C10 H10A 122.8 . . ?
C11 C10 H10A 122.8 . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C11 C12 C13 121.9(4) . . ?
C11 C12 H12A 119.0 . . ?
C13 C12 H12A 119.0 . . ?
N4 C13 C12 118.3(3) . . ?
N4 C13 C14 113.6(4) . . ?
C12 C13 C14 128.1(3) . . ?
N5 C14 N6 114.0(3) . . ?
N5 C14 C13 122.1(3) . . ?
N6 C14 C13 123.9(4) . . ?
N5 C15 C16 108.4(4) . . ?
N5 C15 H15A 125.8 . . ?
C16 C15 H15A 125.8 . . ?
N6 C16 C15 105.0(3) . . ?
N6 C16 H16A 127.5 . . ?
C15 C16 H16A 127.5 . . ?
V3 O1 V3 180.000(1) . 2_666 ?
V4 O2 V4 180.00(4) . 2_865 ?
V3 O5 Zn2 152.25(13) 1_655 . ?
V4 O6 Zn1 151.19(15) 1_455 . ?
V1 O7 V1 180.0 2_766 . ?
V2 O8 V2 180.0 . 2_765 ?
V2 O9 Zn1 148.41(16) . . ?
V1 O10 Zn2 148.73(17) . . ?
V2 O11 Zn2 167.89(17) . . ?
V1 O12 Zn1 168.84(18) . . ?
V1 O13 V3 139.68(14) . . ?
V2 O14 V4 139.26(16) . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.104
_database_code_depnum_ccdc_archive 'CCDC 949287'
#######################################################################
#
#                 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_hwt-8

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H42 Cu2 N16 O15 V4'
_chemical_formula_weight         1197.64

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           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   13.2988(12)
_cell_length_b                   11.2133(10)
_cell_length_c                   15.1344(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.3580(10)
_cell_angle_gamma                90.00
_cell_volume                     2232.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5914
_cell_measurement_theta_min      2.204
_cell_measurement_theta_max      25.856

_exptl_crystal_description       irregular
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_absorpt_coefficient_mu    1.821
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7718
_exptl_absorpt_correction_T_max  0.8111
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker Apex2 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16040
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         25.93
_reflns_number_total             4269
_reflns_number_gt                3626
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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^ > 2sigma(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^)+(0.0608P)^2^+2.6962P] 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         4269
_refine_ls_number_parameters     325
_refine_ls_number_restraints     35
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0361
_refine_ls_wR_factor_ref         0.1130
_refine_ls_wR_factor_gt          0.1087
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.005
_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
Cu1 Cu 0.5000 0.0000 0.0000 0.02298(16) Uani 1 2 d S . .
Cu2 Cu 0.0000 -0.5000 0.0000 0.02741(16) Uani 1 2 d S . .
V1 V 0.61456(4) -0.32559(5) 0.03947(4) 0.02561(16) Uani 1 1 d . . .
V2 V 0.43610(4) -0.47274(5) 0.11422(4) 0.02548(16) Uani 1 1 d . . .
O1 O 0.4048(2) -0.4583(3) 0.21451(18) 0.0483(7) Uani 1 1 d . . .
O2 O 0.36358(19) -0.3853(2) 0.04553(19) 0.0407(6) Uani 1 1 d . . .
O3 O 0.5820(2) -0.3755(2) -0.07548(16) 0.0355(6) Uani 1 1 d . . .
O4 O 0.7378(2) -0.3148(3) 0.0667(2) 0.0473(7) Uani 1 1 d . . .
O5 O 0.56447(19) -0.1928(2) 0.04645(16) 0.0336(6) Uani 1 1 d . . .
O6 O 0.56693(18) -0.4282(2) 0.11597(16) 0.0349(6) Uani 1 1 d . . .
N1 N 0.6056(2) 0.0778(3) 0.08887(19) 0.0298(6) Uani 1 1 d . . .
N2 N 0.6955(2) 0.2120(3) 0.1704(2) 0.0393(7) Uani 1 1 d . . .
N3 N 0.8183(2) 0.3698(3) 0.1842(2) 0.0363(7) Uani 1 1 d . . .
N4 N 0.9253(2) 0.4399(3) 0.09936(18) 0.0313(7) Uani 1 1 d . . .
N5 N 0.0545(2) -0.3651(3) 0.08258(19) 0.0295(6) Uani 1 1 d . . .
N6 N 0.1582(2) -0.2478(3) 0.16816(18) 0.0281(6) Uani 1 1 d . . .
N7 N 0.2974(2) -0.1051(2) 0.16888(18) 0.0263(6) Uani 1 1 d . . .
N8 N 0.3994(2) -0.0153(2) 0.08863(19) 0.0267(6) Uani 1 1 d . . .
C1 C 0.7011(3) 0.0306(4) 0.1176(3) 0.0532(12) Uani 1 1 d . . .
H1A H 0.7238 -0.0441 0.1026 0.064 Uiso 1 1 calc R . .
C2 C 0.7559(4) 0.1115(4) 0.1712(4) 0.0632(14) Uani 1 1 d . . .
H2A H 0.8210 0.1014 0.2022 0.076 Uiso 1 1 calc R . .
C3 C 0.6079(3) 0.1873(3) 0.1189(2) 0.0357(8) Uani 1 1 d . . .
H3A H 0.5549 0.2414 0.1059 0.043 Uiso 1 1 calc R . .
C4 C 0.7248(3) 0.3274(4) 0.2116(3) 0.0436(10) Uani 1 1 d . . .
H4A H 0.6711 0.3850 0.1944 0.052 Uiso 1 1 calc R . .
H4B H 0.7338 0.3194 0.2761 0.052 Uiso 1 1 calc R . .
C5 C 0.9108(3) 0.3741(4) 0.2364(3) 0.0494(11) Uani 1 1 d . . .
H5A H 0.9261 0.3520 0.2961 0.059 Uiso 1 1 calc R . .
C6 C 0.9754(3) 0.4173(5) 0.1833(3) 0.0505(11) Uani 1 1 d . . .
H6A H 1.0444 0.4300 0.2012 0.061 Uiso 1 1 calc R . .
C7 C 0.8306(3) 0.4124(3) 0.1034(2) 0.0338(8) Uani 1 1 d . . .
H7A H 0.7781 0.4212 0.0561 0.041 Uiso 1 1 calc R . .
C8 C -0.0018(3) -0.2867(4) 0.1248(3) 0.0437(10) Uani 1 1 d . . .
H8A H -0.0724 -0.2835 0.1174 0.052 Uiso 1 1 calc R . .
C9 C 0.0616(3) -0.2146(4) 0.1790(3) 0.0437(10) Uani 1 1 d . . .
H9A H 0.0432 -0.1547 0.2160 0.052 Uiso 1 1 calc R . .
C10 C 0.1498(3) -0.3392(3) 0.1107(2) 0.0305(8) Uani 1 1 d . . .
H10A H 0.2048 -0.3793 0.0929 0.037 Uiso 1 1 calc R . .
C11 C 0.2529(3) -0.2013(3) 0.2162(2) 0.0331(8) Uani 1 1 d . . .
H11A H 0.3017 -0.2659 0.2267 0.040 Uiso 1 1 calc R . .
H11B H 0.2405 -0.1718 0.2739 0.040 Uiso 1 1 calc R . .
C12 C 0.3677(2) -0.1186(3) 0.1142(2) 0.0279(7) Uani 1 1 d . . .
H12A H 0.3910 -0.1919 0.0968 0.033 Uiso 1 1 calc R . .
C13 C 0.3468(3) 0.0697(3) 0.1298(3) 0.0388(9) Uani 1 1 d . . .
H13A H 0.3539 0.1518 0.1244 0.047 Uiso 1 1 calc R . .
C14 C 0.2836(3) 0.0147(3) 0.1789(3) 0.0396(9) Uani 1 1 d . . .
H14A H 0.2393 0.0511 0.2129 0.047 Uiso 1 1 calc R . .
O7 O 0.9504(6) -0.1557(7) -0.1185(5) 0.0780(19) Uani 0.50 1 d PDU A 1
C16 C 1.0759(11) -0.0288(13) -0.0253(9) 0.104(2) Uani 0.50 1 d PDU . 1
C15 C 0.9720(11) -0.0702(11) -0.0496(8) 0.104(2) Uani 0.50 1 d PDU . 1
O1W O -0.1449(3) -0.3711(3) -0.0671(2) 0.0555(8) Uani 1 1 d D . .
H1WA H -0.190(3) -0.367(5) -0.033(3) 0.083 Uiso 1 1 d D . .
H1WB H -0.134(5) -0.301(3) -0.081(4) 0.083 Uiso 1 1 d D . .

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
Cu1 0.0210(3) 0.0237(3) 0.0250(3) -0.0035(2) 0.0059(2) -0.0050(2)
Cu2 0.0269(3) 0.0320(3) 0.0234(3) -0.0039(2) 0.0040(2) -0.0100(2)
V1 0.0239(3) 0.0222(3) 0.0319(3) -0.0007(2) 0.0077(2) -0.0006(2)
V2 0.0287(3) 0.0217(3) 0.0281(3) -0.0017(2) 0.0114(2) -0.0005(2)
O1 0.068(2) 0.0430(16) 0.0403(16) -0.0062(13) 0.0308(14) -0.0060(14)
O2 0.0339(14) 0.0315(14) 0.0546(17) 0.0004(12) -0.0005(12) 0.0021(11)
O3 0.0489(16) 0.0235(12) 0.0360(14) -0.0023(10) 0.0124(11) -0.0025(11)
O4 0.0268(14) 0.0562(18) 0.0596(18) 0.0036(14) 0.0085(13) -0.0017(12)
O5 0.0392(14) 0.0240(12) 0.0388(14) -0.0039(10) 0.0094(11) 0.0007(10)
O6 0.0284(13) 0.0364(14) 0.0400(14) 0.0087(11) 0.0053(11) -0.0018(11)
N1 0.0277(15) 0.0304(15) 0.0306(15) 0.0002(12) 0.0016(12) -0.0069(12)
N2 0.0353(17) 0.0414(18) 0.0396(18) -0.0026(14) -0.0002(14) -0.0129(14)
N3 0.0340(17) 0.0445(18) 0.0305(16) -0.0034(14) 0.0051(13) -0.0128(14)
N4 0.0288(15) 0.0385(17) 0.0261(15) -0.0007(13) 0.0024(12) -0.0100(13)
N5 0.0267(15) 0.0321(15) 0.0302(15) -0.0049(12) 0.0062(12) -0.0082(12)
N6 0.0255(14) 0.0300(15) 0.0291(15) -0.0041(12) 0.0048(11) -0.0090(12)
N7 0.0267(14) 0.0270(14) 0.0258(14) -0.0030(11) 0.0059(11) -0.0075(11)
N8 0.0250(15) 0.0254(14) 0.0306(15) -0.0033(11) 0.0070(12) -0.0032(11)
C1 0.047(3) 0.039(2) 0.067(3) 0.001(2) -0.012(2) 0.0031(19)
C2 0.043(3) 0.050(3) 0.087(4) -0.003(3) -0.024(2) -0.003(2)
C3 0.0269(18) 0.042(2) 0.037(2) -0.0080(16) 0.0017(15) -0.0020(15)
C4 0.042(2) 0.049(2) 0.041(2) -0.0136(18) 0.0122(18) -0.0223(19)
C5 0.040(2) 0.075(3) 0.031(2) 0.009(2) -0.0010(17) -0.015(2)
C6 0.032(2) 0.082(3) 0.036(2) 0.009(2) -0.0020(17) -0.014(2)
C7 0.0334(19) 0.037(2) 0.0305(18) -0.0007(15) 0.0017(15) -0.0051(15)
C8 0.028(2) 0.047(2) 0.056(3) -0.0174(19) 0.0085(17) -0.0044(17)
C9 0.033(2) 0.045(2) 0.055(2) -0.0193(19) 0.0102(18) -0.0033(17)
C10 0.0269(18) 0.0359(19) 0.0296(18) -0.0068(15) 0.0068(14) -0.0056(14)
C11 0.0314(19) 0.038(2) 0.0285(18) 0.0014(15) -0.0001(15) -0.0161(15)
C12 0.0264(17) 0.0240(17) 0.0345(18) -0.0048(14) 0.0087(14) -0.0022(13)
C13 0.048(2) 0.0247(18) 0.048(2) -0.0053(16) 0.0234(18) -0.0012(16)
C14 0.041(2) 0.033(2) 0.050(2) -0.0083(17) 0.0243(19) -0.0028(16)
O7 0.102(4) 0.073(4) 0.055(4) 0.034(3) -0.001(3) -0.001(4)
C16 0.120(5) 0.101(4) 0.087(4) 0.025(4) 0.002(4) 0.000(4)
C15 0.121(5) 0.099(4) 0.087(4) 0.028(4) 0.000(4) -0.001(4)
O1W 0.0474(18) 0.069(2) 0.0513(19) -0.0032(17) 0.0115(14) 0.0073(17)

_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
Cu1 N1 1.999(3) 3_655 ?
Cu1 N1 1.999(3) . ?
Cu1 N8 2.035(3) . ?
Cu1 N8 2.035(3) 3_655 ?
Cu1 O5 2.394(2) 3_655 ?
Cu1 O5 2.394(2) . ?
Cu2 N5 2.028(3) 3_545 ?
Cu2 N5 2.028(3) . ?
Cu2 N4 2.034(3) 1_445 ?
Cu2 N4 2.034(3) 3_655 ?
Cu2 O1W 2.503(3) . ?
V1 O4 1.636(3) . ?
V1 O5 1.640(2) . ?
V1 O6 1.811(2) . ?
V1 O3 1.819(3) . ?
V2 O2 1.637(3) . ?
V2 O1 1.639(3) . ?
V2 O3 1.805(2) 3_645 ?
V2 O6 1.807(2) . ?
O3 V2 1.805(2) 3_645 ?
N1 C3 1.308(5) . ?
N1 C1 1.385(5) . ?
N2 C3 1.333(5) . ?
N2 C2 1.383(6) . ?
N2 C4 1.464(5) . ?
N3 C7 1.345(5) . ?
N3 C5 1.362(5) . ?
N3 C4 1.448(5) . ?
N4 C7 1.306(4) . ?
N4 C6 1.370(5) . ?
N4 Cu2 2.034(3) 1_665 ?
N5 C10 1.310(4) . ?
N5 C8 1.372(5) . ?
N6 C10 1.339(4) . ?
N6 C9 1.370(5) . ?
N6 C11 1.457(4) . ?
N7 C12 1.343(4) . ?
N7 C14 1.368(5) . ?
N7 C11 1.465(4) . ?
N8 C12 1.310(4) . ?
N8 C13 1.382(4) . ?
C1 C2 1.356(6) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.349(6) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.355(5) . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9300 . ?
C13 C14 1.351(5) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
O7 C15 1.416(9) . ?
C16 C15 1.453(9) . ?
C16 C15 1.77(2) 3_755 ?
C15 C16 1.77(2) 3_755 ?
O1W H1WA 0.85(2) . ?
O1W H1WB 0.84(2) . ?

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
N1 Cu1 N1 180.0(2) 3_655 . ?
N1 Cu1 N8 86.65(11) 3_655 . ?
N1 Cu1 N8 93.35(11) . . ?
N1 Cu1 N8 93.35(11) 3_655 3_655 ?
N1 Cu1 N8 86.65(11) . 3_655 ?
N8 Cu1 N8 180.00(13) . 3_655 ?
N1 Cu1 O5 90.57(10) 3_655 3_655 ?
N1 Cu1 O5 89.43(10) . 3_655 ?
N8 Cu1 O5 91.60(10) . 3_655 ?
N8 Cu1 O5 88.40(10) 3_655 3_655 ?
N1 Cu1 O5 89.43(10) 3_655 . ?
N1 Cu1 O5 90.57(10) . . ?
N8 Cu1 O5 88.40(10) . . ?
N8 Cu1 O5 91.60(10) 3_655 . ?
O5 Cu1 O5 180.0 3_655 . ?
N5 Cu2 N5 180.00(11) 3_545 . ?
N5 Cu2 N4 92.25(11) 3_545 1_445 ?
N5 Cu2 N4 87.75(11) . 1_445 ?
N5 Cu2 N4 87.75(11) 3_545 3_655 ?
N5 Cu2 N4 92.25(11) . 3_655 ?
N4 Cu2 N4 180.00(15) 1_445 3_655 ?
N5 Cu2 O1W 89.76(12) 3_545 . ?
N5 Cu2 O1W 90.24(12) . . ?
N4 Cu2 O1W 93.51(11) 1_445 . ?
N4 Cu2 O1W 86.49(11) 3_655 . ?
O4 V1 O5 108.53(14) . . ?
O4 V1 O6 108.49(13) . . ?
O5 V1 O6 110.63(12) . . ?
O4 V1 O3 110.73(14) . . ?
O5 V1 O3 107.36(12) . . ?
O6 V1 O3 111.07(11) . . ?
O2 V2 O1 108.85(15) . . ?
O2 V2 O3 108.65(13) . 3_645 ?
O1 V2 O3 110.72(13) . 3_645 ?
O2 V2 O6 108.72(12) . . ?
O1 V2 O6 109.46(14) . . ?
O3 V2 O6 110.39(12) 3_645 . ?
V2 O3 V1 127.07(14) 3_645 . ?
V1 O5 Cu1 158.79(14) . . ?
V2 O6 V1 126.29(14) . . ?
C3 N1 C1 106.0(3) . . ?
C3 N1 Cu1 128.5(3) . . ?
C1 N1 Cu1 124.5(3) . . ?
C3 N2 C2 107.0(3) . . ?
C3 N2 C4 126.1(4) . . ?
C2 N2 C4 126.8(3) . . ?
C7 N3 C5 107.2(3) . . ?
C7 N3 C4 126.9(3) . . ?
C5 N3 C4 125.9(3) . . ?
C7 N4 C6 104.8(3) . . ?
C7 N4 Cu2 133.7(2) . 1_665 ?
C6 N4 Cu2 121.5(2) . 1_665 ?
C10 N5 C8 106.0(3) . . ?
C10 N5 Cu2 127.4(2) . . ?
C8 N5 Cu2 126.5(2) . . ?
C10 N6 C9 107.2(3) . . ?
C10 N6 C11 125.6(3) . . ?
C9 N6 C11 127.0(3) . . ?
C12 N7 C14 107.2(3) . . ?
C12 N7 C11 125.8(3) . . ?
C14 N7 C11 126.7(3) . . ?
C12 N8 C13 105.7(3) . . ?
C12 N8 Cu1 122.7(2) . . ?
C13 N8 Cu1 131.5(2) . . ?
C2 C1 N1 108.7(4) . . ?
C2 C1 H1A 125.6 . . ?
N1 C1 H1A 125.6 . . ?
C1 C2 N2 106.2(4) . . ?
C1 C2 H2A 126.9 . . ?
N2 C2 H2A 126.9 . . ?
N1 C3 N2 111.9(3) . . ?
N1 C3 H3A 124.1 . . ?
N2 C3 H3A 124.1 . . ?
N3 C4 N2 110.8(3) . . ?
N3 C4 H4A 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 N3 105.5(3) . . ?
C6 C5 H5A 127.3 . . ?
N3 C5 H5A 127.3 . . ?
C5 C6 N4 110.7(3) . . ?
C5 C6 H6A 124.7 . . ?
N4 C6 H6A 124.7 . . ?
N4 C7 N3 111.8(3) . . ?
N4 C7 H7A 124.1 . . ?
N3 C7 H7A 124.1 . . ?
C9 C8 N5 109.3(3) . . ?
C9 C8 H8A 125.3 . . ?
N5 C8 H8A 125.3 . . ?
C8 C9 N6 106.1(3) . . ?
C8 C9 H9A 127.0 . . ?
N6 C9 H9A 127.0 . . ?
N5 C10 N6 111.4(3) . . ?
N5 C10 H10A 124.3 . . ?
N6 C10 H10A 124.3 . . ?
N6 C11 N7 113.7(3) . . ?
N6 C11 H11A 108.8 . . ?
N7 C11 H11A 108.8 . . ?
N6 C11 H11B 108.8 . . ?
N7 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
N8 C12 N7 111.4(3) . . ?
N8 C12 H12A 124.3 . . ?
N7 C12 H12A 124.3 . . ?
C14 C13 N8 109.3(3) . . ?
C14 C13 H13A 125.4 . . ?
N8 C13 H13A 125.4 . . ?
C13 C14 N7 106.4(3) . . ?
C13 C14 H14A 126.8 . . ?
N7 C14 H14A 126.8 . . ?
O7 C15 C16 119.1(12) . . ?
Cu2 O1W H1WA 111(4) . . ?
Cu2 O1W H1WB 119(4) . . ?
H1WA O1W H1WB 106(6) . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.93
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         1.019
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.089
_database_code_depnum_ccdc_archive 'CCDC 949288'