# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a01
_database_code_depnum_ccdc_archive 'CCDC 1820884'
_audit_update_record             
;
2018-04-27 deposited with the CCDC.
2018-05-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H64 N24 O48 V10 Zn3'
_chemical_formula_weight         2018.38

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   11.53(3)
_cell_length_b                   11.81(3)
_cell_length_c                   12.99(3)
_cell_angle_alpha                96.31(3)
_cell_angle_beta                 110.35(3)
_cell_angle_gamma                96.93(4)
_cell_volume                     1624(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    944
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      20.00

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_F_000             1008
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    2.574
_shelx_estimated_absorpt_T_min   0.684
_shelx_estimated_absorpt_T_max   0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6835
_exptl_absorpt_correction_T_max  0.7650
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   
;
SADABS (Sheldrick, 2003) 
was used for absorption correction. R(int) was 0.1264 before and 
0.0788 after correction.
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11126
_diffrn_reflns_av_unetI/netI     0.1605
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.695
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_full        25.005
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             5553
_reflns_number_gt                2857
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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)+(0.0620P)²] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0100(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5553
_refine_ls_number_parameters     492
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.1542
_refine_ls_R_factor_gt           0.0773
_refine_ls_wR_factor_ref         0.1780
_refine_ls_wR_factor_gt          0.1561
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.039
_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_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
Zn1 Zn 1.5000 1.5000 0.0000 0.0282(5) Uani 1 2 d S . P . .
Zn2 Zn 1.38587(11) 1.35734(11) 0.20089(11) 0.0313(4) Uani 1 1 d D . . . .
V3 V 1.87476(15) 0.95104(15) -0.61214(14) 0.0241(5) Uani 1 1 d . . . . .
V4 V 1.85347(16) 1.10514(16) -0.40666(15) 0.0294(5) Uani 1 1 d . . . . .
V5 V 2.01519(16) 1.06792(17) -0.74756(15) 0.0324(5) Uani 1 1 d . . . . .
V1 V 1.74966(16) 0.83948(17) -0.46695(16) 0.0330(5) Uani 1 1 d . . . . .
V2 V 1.99029(16) 1.22063(16) -0.54454(15) 0.0309(5) Uani 1 1 d . . . . .
O1 O 1.9396(5) 0.9499(5) -0.4402(5) 0.0216(15) Uani 1 1 d . . . . .
O2 O 1.7376(5) 0.8723(6) -0.6223(5) 0.0266(17) Uani 1 1 d . . . . .
O3 O 1.8415(5) 1.1011(6) -0.5635(5) 0.0271(17) Uani 1 1 d . . . . .
O4 O 1.9327(7) 1.3362(6) -0.5283(6) 0.042(2) Uani 1 1 d . . . . .
O5 O 1.9691(6) 0.8277(6) -0.6068(5) 0.0299(17) Uani 1 1 d . . . . .
O6 O 1.8231(6) 0.8484(6) -0.3150(6) 0.0348(19) Uani 1 1 d . . . . .
O7 O 1.8577(6) 0.9738(6) -0.7440(5) 0.0299(17) Uani 1 1 d D . . . .
O8 O 1.9514(6) 1.1943(6) -0.6952(5) 0.0289(17) Uani 1 1 d . . . . .
O9 O 1.8011(7) 1.2229(6) -0.3873(6) 0.044(2) Uani 1 1 d . . . . .
O10 O 2.1588(6) 1.2743(6) -0.5082(6) 0.0340(18) Uani 1 1 d . . . . .
O11 O 1.6131(6) 0.7650(7) -0.4950(6) 0.049(2) Uani 1 1 d . . . . .
O12 O 1.7163(6) 0.9934(6) -0.4496(6) 0.0303(17) Uani 1 1 d . . . . .
O13 O 1.9221(6) 1.0733(6) -0.2622(5) 0.0325(18) Uani 1 1 d D . . . .
O14 O 1.9749(7) 1.0726(7) -0.8793(6) 0.048(2) Uani 1 1 d . . . . .
N1 N 1.2827(7) 1.3286(7) 0.0276(7) 0.029(2) Uani 1 1 d . . . . .
N2 N 1.3181(7) 1.3841(7) -0.0492(7) 0.027(2) Uani 1 1 d . . . . .
N3 N 1.2230(10) 1.3733(9) -0.2483(8) 0.064(3) Uani 1 1 d . . . . .
H3B H 1.2800 1.4257 -0.2512 0.077 Uiso 1 1 calc DR U . . .
H3C H 1.1617 1.3407 -0.3082 0.077 Uiso 1 1 calc R U . . .
C3 C 1.1783(10) 1.2560(10) -0.0282(10) 0.044(3) Uani 1 1 d . . . . .
H3A H 1.1353 1.2083 0.0039 0.052 Uiso 1 1 calc R U . . .
N5 N 1.5963(7) 1.3803(7) 0.1050(7) 0.028(2) Uani 1 1 d . . . . .
N6 N 1.5527(8) 1.3246(8) 0.1784(7) 0.034(2) Uani 1 1 d . . . . .
N7 N 1.6320(9) 1.1974(9) 0.3062(9) 0.063(3) Uani 1 1 d . . . . .
H7A H 1.5655 1.1877 0.3221 0.076 Uiso 1 1 calc R U . . .
H7B H 1.6935 1.1629 0.3374 0.076 Uiso 1 1 calc R U . . .
C6 C 1.7033(10) 1.3472(10) 0.1170(8) 0.039(3) Uani 1 1 d . . . . .
H6A H 1.7529 1.3700 0.0773 0.047 Uiso 1 1 calc DR U . . .
N9 N 1.4136(7) 1.5361(8) 0.2063(7) 0.030(2) Uani 1 1 d . . . . .
N10 N 1.4683(8) 1.5893(7) 0.1379(7) 0.032(2) Uani 1 1 d . . . . .
C5 C 1.4755(10) 1.7022(9) 0.1666(9) 0.032(3) Uani 1 1 d . . . . .
H5A H 1.5048 1.7582 0.1323 0.038 Uiso 1 1 calc R U . . .
N12 N 1.3533(8) 1.6088(8) 0.3550(7) 0.042(3) Uani 1 1 d . . . . .
H12A H 1.3293 1.5408 0.3660 0.050 Uiso 1 1 calc R U . . .
H12B H 1.3477 1.6690 0.3955 0.050 Uiso 1 1 calc R U . . .
C1 C 1.2297(11) 1.3424(11) -0.1498(10) 0.046(3) Uani 1 1 d . . . . .
C2 C 1.6400(9) 1.2668(9) 0.2321(9) 0.029(3) Uani 1 1 d . . . . .
N4 N 1.1406(9) 1.2595(8) -0.1403(8) 0.051(3) Uani 1 1 d . . . . .
H4A H 1.0759 1.2190 -0.1929 0.061 Uiso 1 1 calc R U . . .
C4 C 1.3997(9) 1.6208(10) 0.2744(9) 0.031(3) Uani 1 1 d . . . . .
N11 N 1.4355(8) 1.7261(8) 0.2509(7) 0.036(2) Uani 1 1 d . . . . .
H11A H 1.4331 1.7931 0.2829 0.043 Uiso 1 1 calc R U . . .
N8 N 1.7343(8) 1.2765(8) 0.1934(7) 0.037(2) Uani 1 1 d . . . . .
H8A H 1.8001 1.2444 0.2131 0.044 Uiso 1 1 calc R U . . .
O1W O 1.3475(8) 1.1789(6) 0.2127(8) 0.051(2) Uani 1 1 d D . . . .
H1WA H 1.310(9) 1.146(3) 0.252(7) 0.061 Uiso 1 1 d D U . . .
H1WB H 1.365(10) 1.120(2) 0.179(8) 0.061 Uiso 1 1 d D U . . .
O2W O 1.4881(7) 1.3924(8) 0.3827(6) 0.057(3) Uani 1 1 d D . . . .
H2WA H 1.520(3) 1.337(3) 0.417(3) 0.068 Uiso 1 1 d D U . . .
H2WB H 1.449(4) 1.406(3) 0.429(3) 0.068 Uiso 1 1 d D U . . .
O3W O 1.2149(8) 1.3632(8) 0.2386(8) 0.059(2) Uani 1 1 d D . . . .
H3WA H 1.149(3) 1.391(6) 0.207(9) 0.071 Uiso 1 1 d D U . . .
H3WB H 1.204(8) 1.320(9) 0.284(8) 0.071 Uiso 1 1 d D U . . .
O4W O 1.5340(7) 0.0455(7) -0.3541(6) 0.043(2) Uani 1 1 d D . . . .
H4WA H 1.464(4) 0.040(11) -0.407(5) 0.065 Uiso 1 1 d D U . . .
H4WB H 1.594(5) 0.061(10) -0.377(7) 0.065 Uiso 1 1 d D U . . .
O5W O 1.6054(8) 0.9286(9) -0.8977(7) 0.081(3) Uani 1 1 d D . . . .
H5WA H 1.658(2) 0.9924(17) -0.8749(17) 0.121 Uiso 1 1 d D U . . .
H5WB H 1.6580(16) 0.883(2) -0.874(5) 0.121 Uiso 1 1 d D U . . .
O6W O 1.2649(8) 0.5088(8) -0.4504(8) 0.075(3) Uani 1 1 d D . . . .
H6WA H 1.318(4) 0.512(9) -0.385(3) 0.113 Uiso 1 1 d D U . . .
H6WB H 1.285(2) 0.562(2) -0.4832(17) 0.113 Uiso 1 1 d D U . . .
O7W O 1.8423(9) 1.1371(8) -0.0884(7) 0.075(3) Uani 1 1 d D . . . .
H7WA H 1.851(5) 1.1715(18) -0.141(2) 0.113 Uiso 1 1 d D U . . .
H7WB H 1.820(7) 1.0655(19) -0.119(5) 0.113 Uiso 1 1 d D U . . .
O8W O 1.6201(9) 1.0046(8) -0.0893(7) 0.082(3) Uani 1 1 d D . . . .
H8WA H 1.6873 1.0033 -0.0336 0.122 Uiso 1 1 d DR U . . .
H8WB H 1.5572 0.9803 -0.0730 0.122 Uiso 1 1 d DR U . . .
O9W O 1.1199(15) 0.6290(11) 0.0441(13) 0.211(9) Uani 1 1 d D . . . .
H9WA H 1.0605 0.6678 0.0235 0.317 Uiso 1 1 d DR U . . .
H9WB H 1.1897 0.6749 0.0650 0.317 Uiso 1 1 d DR U . . .
O10W O 1.9653(15) 0.5189(14) -0.1565(13) 0.116(9) Uani 0.577(17) 1 d D U P A 1
H1WC H 1.9361 0.4667 -0.1287 0.174 Uiso 0.577(17) 1 d DR U P A 1
H1WD H 2.0380 0.5567 -0.1301 0.174 Uiso 0.577(17) 1 d DR U P A 1
O11W O 1.978(2) 0.488(2) -0.323(2) 0.108(12) Uani 0.423(17) 1 d D U P A 2
H1WE H 1.9697 0.4788 -0.2618 0.162 Uiso 0.423(17) 1 d DR U P A 2
H1WF H 1.9044 0.4777 -0.3760 0.162 Uiso 0.423(17) 1 d DR U P A 2


_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 N10 2.141(10) . ?
Zn1 N10 2.141(10) 2_885 ?
Zn1 N5 2.201(9) 2_885 ?
Zn1 N5 2.201(9) . ?
Zn1 N2 2.205(9) 2_885 ?
Zn1 N2 2.205(9) . ?
Zn2 N9 2.086(11) . ?
Zn2 N1 2.114(10) . ?
Zn2 N6 2.116(10) . ?
Zn2 O1W 2.133(9) . ?
Zn2 O3W 2.197(10) . ?
Zn2 O2W 2.207(9) . ?
V3 O2 1.690(7) . ?
V3 O7 1.710(8) . ?
V3 O5 1.913(8) . ?
V3 O3 1.941(8) . ?
V3 O1 2.097(8) . ?
V3 O1 2.149(8) 2_974 ?
V3 V1 3.058(6) . ?
V3 V5 3.098(6) . ?
V4 O9 1.610(8) . ?
V4 O12 1.809(8) . ?
V4 O13 1.866(8) . ?
V4 O3 1.988(8) . ?
V4 O5 2.043(8) 2_974 ?
V4 O1 2.258(8) . ?
V4 V2 3.088(6) . ?
V5 O14 1.619(8) . ?
V5 O6 1.855(8) 2_974 ?
V5 O13 1.896(8) 2_974 ?
V5 O8 1.903(8) . ?
V5 O7 2.030(8) . ?
V5 O1 2.349(9) 2_974 ?
V5 V1 3.110(6) 2_974 ?
V1 O11 1.607(8) . ?
V1 O6 1.842(8) . ?
V1 O10 1.873(8) 2_974 ?
V1 O12 1.908(8) . ?
V1 O2 2.056(8) . ?
V1 O1 2.302(8) . ?
V1 V5 3.110(6) 2_974 ?
V2 O4 1.612(8) . ?
V2 O8 1.830(8) . ?
V2 O10 1.843(9) . ?
V2 O3 2.010(8) . ?
V2 O5 2.020(8) 2_974 ?
V2 O1 2.272(8) 2_974 ?
O1 V3 2.149(8) 2_974 ?
O1 V2 2.272(8) 2_974 ?
O1 V5 2.349(9) 2_974 ?
O5 V2 2.020(8) 2_974 ?
O5 V4 2.043(8) 2_974 ?
O6 V5 1.855(8) 2_974 ?
O10 V1 1.873(8) 2_974 ?
O13 V5 1.896(8) 2_974 ?
N1 C3 1.310(13) . ?
N1 N2 1.399(10) . ?
N2 C1 1.342(14) . ?
N3 C1 1.347(14) . ?
N3 H3B 0.8600 . ?
N3 H3C 0.8600 . ?
C3 N4 1.375(15) . ?
C3 H3A 0.9300 . ?
N5 C6 1.301(12) . ?
N5 N6 1.408(11) . ?
N6 C2 1.322(12) . ?
N7 C2 1.350(13) . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
C6 N8 1.348(13) . ?
C6 H6A 0.9300 . ?
N9 C4 1.323(13) . ?
N9 N10 1.415(10) . ?
N10 C5 1.329(13) . ?
C5 N11 1.344(13) . ?
C5 H5A 0.9300 . ?
N12 C4 1.343(13) . ?
N12 H12A 0.8600 . ?
N12 H12B 0.8600 . ?
C1 N4 1.379(14) . ?
C2 N8 1.346(13) . ?
N4 H4A 0.8600 . ?
C4 N11 1.363(13) . ?
N11 H11A 0.8600 . ?
N8 H8A 0.8600 . ?
O1W H1WA 0.863(10) . ?
O1W H1WB 0.863(10) . ?
O2W H2WA 0.874(10) . ?
O2W H2WB 0.873(10) . ?
O3W H3WA 0.857(10) . ?
O3W H3WB 0.851(11) . ?
O4W H4WA 0.851(11) . ?
O4W H4WB 0.849(11) . ?
O5W H5WA 0.861(10) . ?
O5W H5WB 0.859(10) . ?
O6W H6WA 0.855(10) . ?
O6W H6WB 0.848(10) . ?
O7W H7WA 0.854(10) . ?
O7W H7WB 0.861(11) . ?
O8W H8WA 0.8601 . ?
O8W H8WB 0.8515 . ?
O9W H9WA 0.8518 . ?
O9W H9WB 0.8513 . ?
O10W H1WC 0.8395 . ?
O10W H1WD 0.8344 . ?
O11W H1WE 0.8504 . ?
O11W H1WF 0.8680 . ?

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
N10 Zn1 N10 180.0 . 2_885 ?
N10 Zn1 N5 89.4(4) . 2_885 ?
N10 Zn1 N5 90.6(4) 2_885 2_885 ?
N10 Zn1 N5 90.6(4) . . ?
N10 Zn1 N5 89.4(4) 2_885 . ?
N5 Zn1 N5 180.0 2_885 . ?
N10 Zn1 N2 89.4(3) . 2_885 ?
N10 Zn1 N2 90.6(3) 2_885 2_885 ?
N5 Zn1 N2 91.1(3) 2_885 2_885 ?
N5 Zn1 N2 88.9(3) . 2_885 ?
N10 Zn1 N2 90.6(3) . . ?
N10 Zn1 N2 89.4(3) 2_885 . ?
N5 Zn1 N2 88.9(3) 2_885 . ?
N5 Zn1 N2 91.1(3) . . ?
N2 Zn1 N2 180.0 2_885 . ?
N9 Zn2 N1 91.8(3) . . ?
N9 Zn2 N6 98.3(3) . . ?
N1 Zn2 N6 92.6(3) . . ?
N9 Zn2 O1W 172.2(3) . . ?
N1 Zn2 O1W 92.8(4) . . ?
N6 Zn2 O1W 87.8(3) . . ?
N9 Zn2 O3W 90.9(3) . . ?
N1 Zn2 O3W 91.9(4) . . ?
N6 Zn2 O3W 169.6(3) . . ?
O1W Zn2 O3W 82.7(3) . . ?
N9 Zn2 O2W 86.8(3) . . ?
N1 Zn2 O2W 177.5(3) . . ?
N6 Zn2 O2W 89.6(3) . . ?
O1W Zn2 O2W 88.4(3) . . ?
O3W Zn2 O2W 86.1(4) . . ?
O2 V3 O7 106.2(3) . . ?
O2 V3 O5 98.1(4) . . ?
O7 V3 O5 97.3(3) . . ?
O2 V3 O3 97.2(3) . . ?
O7 V3 O3 96.0(3) . . ?
O5 V3 O3 156.0(3) . . ?
O2 V3 O1 88.3(3) . . ?
O7 V3 O1 165.5(3) . . ?
O5 V3 O1 81.2(3) . . ?
O3 V3 O1 81.0(3) . . ?
O2 V3 O1 167.0(3) . 2_974 ?
O7 V3 O1 86.8(3) . 2_974 ?
O5 V3 O1 80.4(3) . 2_974 ?
O3 V3 O1 80.6(3) . 2_974 ?
O1 V3 O1 78.8(3) . 2_974 ?
O2 V3 V1 39.5(2) . . ?
O7 V3 V1 145.7(2) . . ?
O5 V3 V1 89.7(3) . . ?
O3 V3 V1 90.5(2) . . ?
O1 V3 V1 48.8(2) . . ?
O1 V3 V1 127.6(2) 2_974 . ?
O2 V3 V5 143.7(2) . . ?
O7 V3 V5 37.5(2) . . ?
O5 V3 V5 89.4(3) . . ?
O3 V3 V5 89.2(2) . . ?
O1 V3 V5 128.0(2) . . ?
O1 V3 V5 49.2(2) 2_974 . ?
V1 V3 V5 176.79(8) . . ?
O9 V4 O12 104.0(4) . . ?
O9 V4 O13 102.3(4) . . ?
O12 V4 O13 95.3(3) . . ?
O9 V4 O3 100.4(3) . . ?
O12 V4 O3 90.9(3) . . ?
O13 V4 O3 154.2(3) . . ?
O9 V4 O5 99.9(4) . 2_974 ?
O12 V4 O5 154.5(3) . 2_974 ?
O13 V4 O5 88.1(3) . 2_974 ?
O3 V4 O5 76.0(3) . 2_974 ?
O9 V4 O1 174.4(3) . . ?
O12 V4 O1 80.5(3) . . ?
O13 V4 O1 80.3(3) . . ?
O3 V4 O1 76.0(3) . . ?
O5 V4 O1 75.1(3) 2_974 . ?
O9 V4 V2 89.4(3) . . ?
O12 V4 V2 130.6(3) . . ?
O13 V4 V2 128.3(3) . . ?
O3 V4 V2 39.7(2) . . ?
O5 V4 V2 40.2(2) 2_974 . ?
O1 V4 V2 85.1(2) . . ?
O14 V5 O6 104.2(4) . 2_974 ?
O14 V5 O13 101.4(4) . 2_974 ?
O6 V5 O13 91.0(3) 2_974 2_974 ?
O14 V5 O8 103.2(4) . . ?
O6 V5 O8 90.5(4) 2_974 . ?
O13 V5 O8 154.2(3) 2_974 . ?
O14 V5 O7 101.1(3) . . ?
O6 V5 O7 154.7(3) 2_974 . ?
O13 V5 O7 84.5(3) 2_974 . ?
O8 V5 O7 83.2(3) . . ?
O14 V5 O1 175.7(3) . 2_974 ?
O6 V5 O1 80.0(3) 2_974 2_974 ?
O13 V5 O1 77.4(3) 2_974 2_974 ?
O8 V5 O1 77.5(3) . 2_974 ?
O7 V5 O1 74.7(2) . 2_974 ?
O14 V5 V3 131.9(3) . . ?
O6 V5 V3 123.9(3) 2_974 . ?
O13 V5 V3 79.0(2) 2_974 . ?
O8 V5 V3 78.8(3) . . ?
O7 V5 V3 30.88(19) . . ?
O1 V5 V3 43.86(18) 2_974 . ?
O14 V5 V1 136.8(3) . 2_974 ?
O6 V5 V1 32.6(2) 2_974 2_974 ?
O13 V5 V1 84.0(2) 2_974 2_974 ?
O8 V5 V1 83.5(3) . 2_974 ?
O7 V5 V1 122.1(2) . 2_974 ?
O1 V5 V1 47.40(18) 2_974 2_974 ?
V3 V5 V1 91.3(2) . 2_974 ?
O11 V1 O6 102.7(4) . . ?
O11 V1 O10 102.2(4) . 2_974 ?
O6 V1 O10 91.6(3) . 2_974 ?
O11 V1 O12 101.3(4) . . ?
O6 V1 O12 91.1(3) . . ?
O10 V1 O12 155.1(3) 2_974 . ?
O11 V1 O2 101.0(3) . . ?
O6 V1 O2 156.3(3) . . ?
O10 V1 O2 84.7(3) 2_974 . ?
O12 V1 O2 82.9(3) . . ?
O11 V1 O1 175.6(3) . . ?
O6 V1 O1 81.5(3) . . ?
O10 V1 O1 78.6(3) 2_974 . ?
O12 V1 O1 77.4(3) . . ?
O2 V1 O1 74.7(2) . . ?
O11 V1 V3 132.5(3) . . ?
O6 V1 V3 124.8(3) . . ?
O10 V1 V3 79.4(3) 2_974 . ?
O12 V1 V3 78.8(2) . . ?
O2 V1 V3 31.50(18) . . ?
O1 V1 V3 43.25(18) . . ?
O11 V1 V5 135.6(3) . 2_974 ?
O6 V1 V5 32.9(2) . 2_974 ?
O10 V1 V5 84.8(3) 2_974 2_974 ?
O12 V1 V5 84.2(2) . 2_974 ?
O2 V1 V5 123.4(2) . 2_974 ?
O1 V1 V5 48.7(2) . 2_974 ?
V3 V1 V5 91.9(2) . 2_974 ?
O4 V2 O8 101.9(3) . . ?
O4 V2 O10 103.9(4) . . ?
O8 V2 O10 95.7(3) . . ?
O4 V2 O3 99.4(4) . . ?
O8 V2 O3 89.5(3) . . ?
O10 V2 O3 154.4(3) . . ?
O4 V2 O5 101.7(4) . 2_974 ?
O8 V2 O5 154.0(3) . 2_974 ?
O10 V2 O5 89.0(3) . 2_974 ?
O3 V2 O5 76.0(3) . 2_974 ?
O4 V2 O1 174.8(3) . 2_974 ?
O8 V2 O1 81.0(3) . 2_974 ?
O10 V2 O1 79.9(3) . 2_974 ?
O3 V2 O1 76.2(3) . 2_974 ?
O5 V2 O1 74.7(3) 2_974 2_974 ?
O4 V2 V4 89.9(3) . . ?
O8 V2 V4 128.7(2) . . ?
O10 V2 V4 129.8(2) . . ?
O3 V2 V4 39.2(2) . . ?
O5 V2 V4 40.8(2) 2_974 . ?
O1 V2 V4 84.9(2) 2_974 . ?
V3 O1 V3 101.2(2) . 2_974 ?
V3 O1 V4 93.0(3) . . ?
V3 O1 V4 93.6(3) 2_974 . ?
V3 O1 V2 93.5(3) . 2_974 ?
V3 O1 V2 92.6(3) 2_974 2_974 ?
V4 O1 V2 170.0(3) . 2_974 ?
V3 O1 V1 88.0(2) . . ?
V3 O1 V1 170.8(3) 2_974 . ?
V4 O1 V1 86.6(3) . . ?
V2 O1 V1 86.0(3) 2_974 . ?
V3 O1 V5 171.9(3) . 2_974 ?
V3 O1 V5 86.9(2) 2_974 2_974 ?
V4 O1 V5 86.8(2) . 2_974 ?
V2 O1 V5 85.8(2) 2_974 2_974 ?
V1 O1 V5 83.9(2) . 2_974 ?
V3 O2 V1 109.0(3) . . ?
V3 O3 V4 107.1(3) . . ?
V3 O3 V2 108.0(3) . . ?
V4 O3 V2 101.1(3) . . ?
V3 O5 V2 108.1(3) . 2_974 ?
V3 O5 V4 108.6(4) . 2_974 ?
V2 O5 V4 98.9(3) 2_974 2_974 ?
V1 O6 V5 114.5(4) . 2_974 ?
V3 O7 V5 111.6(3) . . ?
V2 O8 V5 114.8(3) . . ?
V2 O10 V1 114.3(4) . 2_974 ?
V4 O12 V1 114.5(4) . . ?
V4 O13 V5 114.6(4) . 2_974 ?
C3 N1 N2 107.4(9) . . ?
C3 N1 Zn2 127.9(8) . . ?
N2 N1 Zn2 124.6(6) . . ?
C1 N2 N1 106.8(9) . . ?
C1 N2 Zn1 131.1(8) . . ?
N1 N2 Zn1 121.7(6) . . ?
C1 N3 H3B 120.0 . . ?
C1 N3 H3C 120.0 . . ?
H3B N3 H3C 120.0 . . ?
N1 C3 N4 111.2(10) . . ?
N1 C3 H3A 124.4 . . ?
N4 C3 H3A 124.4 . . ?
C6 N5 N6 104.9(8) . . ?
C6 N5 Zn1 129.8(7) . . ?
N6 N5 Zn1 125.3(6) . . ?
C2 N6 N5 107.4(8) . . ?
C2 N6 Zn2 131.2(7) . . ?
N5 N6 Zn2 120.9(6) . . ?
C2 N7 H7A 120.0 . . ?
C2 N7 H7B 120.0 . . ?
H7A N7 H7B 120.0 . . ?
N5 C6 N8 112.6(9) . . ?
N5 C6 H6A 123.7 . . ?
N8 C6 H6A 123.7 . . ?
C4 N9 N10 106.5(9) . . ?
C4 N9 Zn2 131.2(7) . . ?
N10 N9 Zn2 122.0(6) . . ?
C5 N10 N9 105.3(9) . . ?
C5 N10 Zn1 128.8(7) . . ?
N9 N10 Zn1 125.1(6) . . ?
N10 C5 N11 112.2(10) . . ?
N10 C5 H5A 123.9 . . ?
N11 C5 H5A 123.9 . . ?
C4 N12 H12A 120.0 . . ?
C4 N12 H12B 120.0 . . ?
H12A N12 H12B 120.0 . . ?
N2 C1 N3 127.7(11) . . ?
N2 C1 N4 109.9(10) . . ?
N3 C1 N4 122.4(11) . . ?
N6 C2 N8 110.0(9) . . ?
N6 C2 N7 126.1(10) . . ?
N8 C2 N7 123.6(9) . . ?
C3 N4 C1 104.6(9) . . ?
C3 N4 H4A 127.7 . . ?
C1 N4 H4A 127.7 . . ?
N9 C4 N12 126.3(10) . . ?
N9 C4 N11 111.2(10) . . ?
N12 C4 N11 122.5(11) . . ?
C5 N11 C4 104.7(9) . . ?
C5 N11 H11A 127.6 . . ?
C4 N11 H11A 127.6 . . ?
C2 N8 C6 105.0(8) . . ?
C2 N8 H8A 127.5 . . ?
C6 N8 H8A 127.5 . . ?
Zn2 O1W H1WA 130(3) . . ?
Zn2 O1W H1WB 129(2) . . ?
H1WA O1W H1WB 102(3) . . ?
Zn2 O2W H2WA 120(3) . . ?
Zn2 O2W H2WB 121(3) . . ?
H2WA O2W H2WB 91(2) . . ?
Zn2 O3W H3WA 131(6) . . ?
Zn2 O3W H3WB 116(6) . . ?
H3WA O3W H3WB 111(4) . . ?
H4WA O4W H4WB 110(4) . . ?
H5WA O5W H5WB 97(2) . . ?
H6WA O6W H6WB 113(3) . . ?
H7WA O7W H7WB 103(3) . . ?
H8WA O8W H8WB 108.3 . . ?
H9WA O9W H9WB 108.8 . . ?
H1WC O10W H1WD 126.0 . . ?
H1WE O11W H1WF 110.1 . . ?

_refine_diff_density_max         0.954
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.168

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a01_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1820885'
_audit_update_record             
;
2018-04-27 deposited with the CCDC.
2018-05-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H48 N24 O40 V10 Zn3'
_chemical_formula_weight         1922.29

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.775(13)
_cell_length_b                   12.464(15)
_cell_length_c                   13.191(16)
_cell_angle_alpha                117.801(12)
_cell_angle_beta                 94.002(15)
_cell_angle_gamma                103.534(13)
_cell_volume                     1490(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3662
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      26.01

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.142
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.789
_shelx_estimated_absorpt_T_min   0.680
_shelx_estimated_absorpt_T_max   0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6797
_exptl_absorpt_correction_T_max  0.7307
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   
;
SADABS (Sheldrick, 2003) 
was used for absorption correction. R(int) was 0.0927 before and 
0.0536 after correction.
;
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10455
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.870
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             5292
_reflns_number_gt                3884
_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       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_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)+(0.0734P)²] 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         5292
_refine_ls_number_parameters     427
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1382
_refine_ls_wR_factor_gt          0.1273
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.103
_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
Zn1 Zn 0.0000 0.0000 0.0000 0.0283(2) Uani 1 2 d S . P . .
Zn2 Zn -0.00643(6) -0.34679(6) -0.15131(5) 0.03499(19) Uani 1 1 d . . . . .
V1 V -0.55594(8) -1.00978(8) -0.62456(7) 0.0285(2) Uani 1 1 d . . . . .
V2 V -0.28016(8) -1.05782(9) -0.57942(8) 0.0322(2) Uani 1 1 d . . . . .
V3 V -0.69296(8) -1.21713(9) -0.55556(7) 0.0326(2) Uani 1 1 d . . . . .
V4 V -0.57608(10) -0.73765(9) -0.48106(8) 0.0390(3) Uani 1 1 d . . . . .
V5 V -0.52682(9) -1.28110(9) -0.75272(8) 0.0401(3) Uani 1 1 d . . . . .
O1 O -0.4902(3) -1.1182(3) -0.5571(3) 0.0266(8) Uani 1 1 d . . . . .
O2 O -0.3691(3) -0.9420(3) -0.6053(3) 0.0297(8) Uani 1 1 d . . . . .
O3 O -0.7166(3) -1.0756(3) -0.5834(3) 0.0305(8) Uani 1 1 d . . . . .
O4 O -0.5304(3) -0.6386(3) -0.3216(3) 0.0414(9) Uani 1 1 d . . . . .
O5 O -0.5794(3) -1.1375(4) -0.7614(3) 0.0368(9) Uani 1 1 d . . . . .
O6 O -0.6932(3) -1.3126(3) -0.7110(3) 0.0383(9) Uani 1 1 d . . . . .
O7 O -0.6007(3) -1.2949(4) -0.5045(3) 0.0403(9) Uani 1 1 d . . . . .
O8 O -0.3561(3) -1.1855(4) -0.7329(3) 0.0380(9) Uani 1 1 d . . . . .
O9 O -0.6027(3) -0.8988(3) -0.6442(3) 0.0361(9) Uani 1 1 d . . . . .
O10 O -0.2642(3) -1.1671(3) -0.5272(3) 0.0369(9) Uani 1 1 d . . . . .
O11 O -0.1359(3) -0.9998(4) -0.5907(3) 0.0457(10) Uani 1 1 d . . . . .
O12 O -0.8399(4) -1.2711(4) -0.5427(3) 0.0480(10) Uani 1 1 d . . . . .
O13 O -0.5587(4) -1.3884(4) -0.8891(3) 0.0583(12) Uani 1 1 d . . . . .
O14 O -0.6260(4) -0.6494(4) -0.5227(4) 0.0515(11) Uani 1 1 d . . . . .
C1 C -0.2936(5) -0.1647(6) -0.1474(5) 0.0428(14) Uani 1 1 d . . . . .
H1A H -0.3218 -0.0931 -0.1229 0.051 Uiso 1 1 calc R U . . .
C2 C -0.2913(5) -0.3588(6) -0.2333(5) 0.0429(14) Uani 1 1 d . . . . .
H2A H -0.3179 -0.4470 -0.2791 0.051 Uiso 1 1 calc R U . . .
C3 C 0.1998(5) -0.2146(6) -0.2480(5) 0.0400(13) Uani 1 1 d . . . . .
H3A H 0.2185 -0.2894 -0.2959 0.048 Uiso 1 1 calc R U . . .
C4 C 0.2014(5) -0.0203(5) -0.1624(4) 0.0369(13) Uani 1 1 d . . . . .
H4A H 0.2215 0.0655 -0.1399 0.044 Uiso 1 1 calc R U . . .
C5 C 0.0835(5) -0.0540(5) 0.2034(4) 0.0372(13) Uani 1 1 d . . . . .
H5A H 0.0909 0.0284 0.2611 0.045 Uiso 1 1 calc R U . . .
C6 C 0.0918(5) -0.2466(5) 0.1162(5) 0.0394(14) Uani 1 1 d . . . . .
H6A H 0.1062 -0.3225 0.1027 0.047 Uiso 1 1 calc R U . . .
C7 C 0.1190(11) -0.5648(11) -0.2557(9) 0.115(4) Uani 1 1 d . . . . .
H7A H 0.0450 -0.6245 -0.3120 0.138 Uiso 1 1 calc R U . . .
C8 C 0.3239(11) -0.4674(11) -0.1536(10) 0.118(4) Uani 1 1 d D U . . .
H8A H 0.4128 -0.4489 -0.1279 0.142 Uiso 1 1 calc R U . . .
N1 N -0.1746(4) -0.1629(4) -0.1158(4) 0.0321(10) Uani 1 1 d . . . . .
N2 N -0.1727(4) -0.2886(4) -0.1722(4) 0.0340(10) Uani 1 1 d . . . . .
N3 N -0.3688(4) -0.2849(5) -0.2202(4) 0.0450(12) Uani 1 1 d . . . . .
H3B H -0.4501 -0.3095 -0.2519 0.054 Uiso 1 1 calc R U . . .
N4 N 0.2523(4) -0.1031(4) -0.2421(4) 0.0383(11) Uani 1 1 d . . . . .
H4B H 0.3074 -0.0874 -0.2813 0.046 Uiso 1 1 calc R U . . .
N5 N 0.1198(4) -0.0763(4) -0.1206(4) 0.0337(10) Uani 1 1 d . . . . .
N6 N 0.1174(4) -0.2039(4) -0.1763(4) 0.0325(10) Uani 1 1 d . . . . .
N7 N 0.1137(4) -0.1421(4) 0.2232(4) 0.0391(11) Uani 1 1 d . . . . .
H7B H 0.1413 -0.1339 0.2900 0.047 Uiso 1 1 calc R U . . .
N8 N 0.0472(4) -0.2252(4) 0.0346(3) 0.0302(10) Uani 1 1 d . . . . .
N9 N 0.0420(4) -0.1009(4) 0.0906(3) 0.0314(10) Uani 1 1 d . . . . .
N10 N 0.2380(10) -0.5833(10) -0.2409(8) 0.128(4) Uani 1 1 d D . . . .
H10A H 0.2563 -0.6535 -0.2786 0.153 Uiso 1 1 calc R U . . .
N11 N 0.1280(7) -0.4451(6) -0.1743(6) 0.0686(17) Uani 1 1 d . U . . .
N12 N 0.2498(9) -0.3868(8) -0.1138(7) 0.104(3) Uani 1 1 d D U . . .
O1W O -0.0647(6) -0.4538(5) -0.3528(5) 0.0967(19) Uani 1 1 d D . . . .
H1WA H -0.028(6) -0.504(2) -0.342(7) 0.145 Uiso 1 1 d D U . . .
H1WB H -0.118(7) -0.507(2) -0.419(4) 0.145 Uiso 1 1 d D U . . .
O2W O -0.1325(4) -0.4796(3) -0.1101(3) 0.0492(11) Uani 1 1 d D . . . .
H2WA H -0.1133 -0.5200 -0.1757 0.074 Uiso 1 1 d DR U . . .
H2WB H -0.1957 -0.5262 -0.1010 0.074 Uiso 1 1 d DR U . . .
O3W O 0.0711(5) 0.2486(6) 0.4222(5) 0.108(2) Uani 1 1 d D U . . .
H3WA H 0.0956 0.2162 0.4610 0.162 Uiso 1 1 d DR U . . .
H3WB H 0.0865 0.3292 0.4595 0.162 Uiso 1 1 d DR U . . .
O4W O 0.4061(8) 0.9076(8) 0.0308(6) 0.170(4) Uani 1 1 d D . . . .
H4WA H 0.4402 0.9246 0.1031 0.255 Uiso 1 1 d DR U . . .
H4WB H 0.3790 0.8328 0.0301 0.255 Uiso 1 1 d DR U . . .
O5W O 0.6220(3) 0.3936(4) 0.3576(3) 0.0469(10) Uani 1 1 d D . . . .
H5WA H 0.6163 0.3600 0.4006 0.070 Uiso 1 1 d DR U . . .
H5WB H 0.6092 0.4656 0.3902 0.070 Uiso 1 1 d DR U . . .
O6W O -0.2913(6) -0.3277(6) 0.0405(5) 0.124(3) Uani 1 1 d D U . . .
H6WA H -0.2088 -0.3198 0.0513 0.186 Uiso 1 1 d DR U . . .
H6WB H -0.3165 -0.4055 -0.0159 0.186 Uiso 1 1 d DR U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N5 2.133(5) . ?
Zn1 N5 2.133(5) 2 ?
Zn1 N9 2.193(4) . ?
Zn1 N9 2.193(4) 2 ?
Zn1 N1 2.217(5) . ?
Zn1 N1 2.217(5) 2 ?
Zn2 N11 2.059(6) . ?
Zn2 N2 2.130(5) . ?
Zn2 N6 2.135(5) . ?
Zn2 N8 2.138(5) . ?
Zn2 O2W 2.184(4) . ?
Zn2 O1W 2.303(6) . ?
Zn2 H2WA 2.0559 . ?
V1 O9 1.696(4) . ?
V1 O5 1.710(4) . ?
V1 O2 1.940(4) . ?
V1 O3 1.961(4) . ?
V1 O1 2.105(4) 2_434 ?
V1 O1 2.145(3) . ?
V1 V4 3.090(4) . ?
V1 V5 3.103(4) . ?
V2 O11 1.603(4) . ?
V2 O10 1.824(4) . ?
V2 O8 1.859(4) . ?
V2 O3 2.021(4) 2_434 ?
V2 O2 2.044(4) . ?
V2 O1 2.297(4) . ?
V3 O12 1.623(4) . ?
V3 O6 1.828(4) . ?
V3 O7 1.829(4) . ?
V3 O3 2.028(4) . ?
V3 O2 2.035(4) 2_434 ?
V3 O1 2.250(4) . ?
V4 O14 1.612(4) . ?
V4 O4 1.827(4) . ?
V4 O10 1.890(4) 2_434 ?
V4 O7 1.895(4) 2_434 ?
V4 O9 2.088(4) . ?
V4 O1 2.321(4) 2_434 ?
V4 V5 3.086(4) 2_434 ?
V5 O13 1.612(4) . ?
V5 O4 1.861(4) 2_434 ?
V5 O8 1.868(4) . ?
V5 O6 1.919(4) . ?
V5 O5 2.049(4) . ?
V5 O1 2.352(4) . ?
V5 V4 3.086(4) 2_434 ?
O1 V1 2.105(4) 2_434 ?
O1 V4 2.321(4) 2_434 ?
O2 V3 2.035(4) 2_434 ?
O3 V2 2.021(4) 2_434 ?
O4 V5 1.861(4) 2_434 ?
O7 V4 1.894(4) 2_434 ?
O10 V4 1.890(4) 2_434 ?
C1 N1 1.311(7) . ?
C1 N3 1.343(7) . ?
C1 H1A 0.9300 . ?
C2 N2 1.312(6) . ?
C2 N3 1.345(7) . ?
C2 H2A 0.9300 . ?
C3 N6 1.326(6) . ?
C3 N4 1.335(7) . ?
C3 H3A 0.9300 . ?
C4 N5 1.305(6) . ?
C4 N4 1.344(7) . ?
C4 H4A 0.9300 . ?
C5 N9 1.314(6) . ?
C5 N7 1.342(6) . ?
C5 H5A 0.9300 . ?
C6 N8 1.310(6) . ?
C6 N7 1.356(7) . ?
C6 H6A 0.9300 . ?
C7 N11 1.346(11) . ?
C7 N10 1.371(11) . ?
C7 H7A 0.9300 . ?
C8 N12 1.365(10) . ?
C8 N10 1.394(11) . ?
C8 H8A 0.9300 . ?
N1 N2 1.392(6) . ?
N3 H3B 0.8600 . ?
N4 H4B 0.8600 . ?
N5 N6 1.399(6) . ?
N7 H7B 0.8600 . ?
N8 N9 1.388(6) . ?
N10 H10A 0.8600 . ?
N11 N12 1.324(9) . ?
O1W H1WA 0.862(10) . ?
O1W H1WB 0.860(10) . ?
O2W H2WA 0.8437 . ?
O2W H2WB 0.8405 . ?
O3W H3WA 0.8475 . ?
O3W H3WB 0.8535 . ?
O4W H4WA 0.9030 . ?
O4W H4WB 0.9044 . ?
O5W H5WA 0.8455 . ?
O5W H5WB 0.8453 . ?
O6W H6WA 0.8651 . ?
O6W H6WB 0.8619 . ?

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
N5 Zn1 N5 180.0 . 2 ?
N5 Zn1 N9 91.23(17) . . ?
N5 Zn1 N9 88.77(17) 2 . ?
N5 Zn1 N9 88.77(17) . 2 ?
N5 Zn1 N9 91.23(17) 2 2 ?
N9 Zn1 N9 180.0 . 2 ?
N5 Zn1 N1 91.55(18) . . ?
N5 Zn1 N1 88.45(18) 2 . ?
N9 Zn1 N1 90.25(17) . . ?
N9 Zn1 N1 89.75(17) 2 . ?
N5 Zn1 N1 88.45(18) . 2 ?
N5 Zn1 N1 91.54(18) 2 2 ?
N9 Zn1 N1 89.75(17) . 2 ?
N9 Zn1 N1 90.25(17) 2 2 ?
N1 Zn1 N1 180.0 . 2 ?
N11 Zn2 N2 164.5(2) . . ?
N11 Zn2 N6 93.2(2) . . ?
N2 Zn2 N6 92.05(18) . . ?
N11 Zn2 N8 99.6(2) . . ?
N2 Zn2 N8 94.94(16) . . ?
N6 Zn2 N8 90.87(17) . . ?
N11 Zn2 O2W 89.2(2) . . ?
N2 Zn2 O2W 86.74(17) . . ?
N6 Zn2 O2W 174.89(15) . . ?
N8 Zn2 O2W 84.30(17) . . ?
N11 Zn2 O1W 85.7(2) . . ?
N2 Zn2 O1W 80.38(19) . . ?
N6 Zn2 O1W 83.3(2) . . ?
N8 Zn2 O1W 172.33(18) . . ?
O2W Zn2 O1W 101.40(19) . . ?
N11 Zn2 H2WA 76.4 . . ?
N2 Zn2 H2WA 94.6 . . ?
N6 Zn2 H2WA 162.4 . . ?
N8 Zn2 H2WA 104.8 . . ?
O2W Zn2 H2WA 22.7 . . ?
O1W Zn2 H2WA 81.8 . . ?
O9 V1 O5 106.16(19) . . ?
O9 V1 O2 98.38(17) . . ?
O5 V1 O2 96.13(16) . . ?
O9 V1 O3 96.94(17) . . ?
O5 V1 O3 97.30(17) . . ?
O2 V1 O3 155.92(13) . . ?
O9 V1 O1 88.37(16) . 2_434 ?
O5 V1 O1 165.47(15) . 2_434 ?
O2 V1 O1 81.17(13) . 2_434 ?
O3 V1 O1 80.82(14) . 2_434 ?
O9 V1 O1 166.57(15) . . ?
O5 V1 O1 87.25(18) . . ?
O2 V1 O1 80.60(14) . . ?
O3 V1 O1 80.19(15) . . ?
O1 V1 O1 78.23(17) 2_434 . ?
O9 V1 V4 39.70(13) . . ?
O5 V1 V4 145.86(12) . . ?
O2 V1 V4 90.54(12) . . ?
O3 V1 V4 89.47(12) . . ?
O1 V1 V4 48.67(9) 2_434 . ?
O1 V1 V4 126.89(12) . . ?
O9 V1 V5 144.22(13) . . ?
O5 V1 V5 38.06(12) . . ?
O2 V1 V5 88.32(12) . . ?
O3 V1 V5 90.03(12) . . ?
O1 V1 V5 127.41(9) 2_434 . ?
O1 V1 V5 49.20(12) . . ?
V4 V1 V5 176.07(3) . . ?
O11 V2 O10 104.93(18) . . ?
O11 V2 O8 102.03(19) . . ?
O10 V2 O8 94.66(19) . . ?
O11 V2 O3 100.90(18) . 2_434 ?
O10 V2 O3 91.01(18) . 2_434 ?
O8 V2 O3 154.05(15) . 2_434 ?
O11 V2 O2 99.05(19) . . ?
O10 V2 O2 154.30(15) . . ?
O8 V2 O2 89.18(17) . . ?
O3 V2 O2 75.33(15) 2_434 . ?
O11 V2 O1 173.30(17) . . ?
O10 V2 O1 80.66(14) . . ?
O8 V2 O1 80.95(15) . . ?
O3 V2 O1 75.02(13) 2_434 . ?
O2 V2 O1 74.87(14) . . ?
O12 V3 O6 104.84(19) . . ?
O12 V3 O7 102.9(2) . . ?
O6 V3 O7 96.24(18) . . ?
O12 V3 O3 99.17(18) . . ?
O6 V3 O3 89.54(17) . . ?
O7 V3 O3 154.91(16) . . ?
O12 V3 O2 97.96(18) . 2_434 ?
O6 V3 O2 154.44(16) . 2_434 ?
O7 V3 O2 89.71(18) . 2_434 ?
O3 V3 O2 75.39(16) . 2_434 ?
O12 V3 O1 172.88(18) . . ?
O6 V3 O1 80.79(14) . . ?
O7 V3 O1 80.57(16) . . ?
O3 V3 O1 76.28(14) . . ?
O2 V3 O1 75.69(14) 2_434 . ?
O14 V4 O4 103.7(2) . . ?
O14 V4 O10 100.7(2) . 2_434 ?
O4 V4 O10 91.64(17) . 2_434 ?
O14 V4 O7 102.2(2) . 2_434 ?
O4 V4 O7 91.98(17) . 2_434 ?
O10 V4 O7 155.19(16) 2_434 2_434 ?
O14 V4 O9 99.5(2) . . ?
O4 V4 O9 156.80(15) . . ?
O10 V4 O9 84.07(16) 2_434 . ?
O7 V4 O9 82.99(16) 2_434 . ?
O14 V4 O1 173.64(18) . 2_434 ?
O4 V4 O1 82.63(16) . 2_434 ?
O10 V4 O1 78.71(15) 2_434 2_434 ?
O7 V4 O1 77.43(14) 2_434 2_434 ?
O9 V4 O1 74.17(15) . 2_434 ?
O14 V4 V5 137.25(16) . 2_434 ?
O4 V4 V5 33.55(13) . 2_434 ?
O10 V4 V5 84.00(12) 2_434 2_434 ?
O7 V4 V5 85.55(12) 2_434 2_434 ?
O9 V4 V5 123.26(13) . 2_434 ?
O1 V4 V5 49.11(8) 2_434 2_434 ?
O14 V4 V1 130.72(18) . . ?
O4 V4 V1 125.55(12) . . ?
O10 V4 V1 79.79(14) 2_434 . ?
O7 V4 V1 78.15(12) 2_434 . ?
O9 V4 V1 31.25(9) . . ?
O1 V4 V1 42.92(11) 2_434 . ?
V5 V4 V1 92.02(7) 2_434 . ?
O13 V5 O4 102.6(2) . 2_434 ?
O13 V5 O8 101.9(2) . . ?
O4 V5 O8 91.72(18) 2_434 . ?
O13 V5 O6 102.0(2) . . ?
O4 V5 O6 89.98(17) 2_434 . ?
O8 V5 O6 155.03(16) . . ?
O13 V5 O5 101.7(2) . . ?
O4 V5 O5 155.65(15) 2_434 . ?
O8 V5 O5 85.22(18) . . ?
O6 V5 O5 83.06(16) . . ?
O13 V5 O1 176.06(18) . . ?
O4 V5 O1 81.08(17) 2_434 . ?
O8 V5 O1 79.29(14) . . ?
O6 V5 O1 76.38(14) . . ?
O5 V5 O1 74.61(14) . . ?
O13 V5 V4 135.43(18) . 2_434 ?
O4 V5 V4 32.86(12) 2_434 2_434 ?
O8 V5 V4 84.48(12) . 2_434 ?
O6 V5 V4 83.53(12) . 2_434 ?
O5 V5 V4 122.86(10) . 2_434 ?
O1 V5 V4 48.24(11) . 2_434 ?
O13 V5 V1 132.66(16) . . ?
O4 V5 V1 124.73(14) 2_434 . ?
O8 V5 V1 80.43(14) . . ?
O6 V5 V1 78.18(12) . . ?
O5 V5 V1 30.97(11) . . ?
O1 V5 V1 43.65(8) . . ?
V4 V5 V1 91.89(6) 2_434 . ?
V1 O1 V1 101.77(17) 2_434 . ?
V1 O1 V3 93.83(13) 2_434 . ?
V1 O1 V3 93.68(14) . . ?
V1 O1 V2 93.59(12) 2_434 . ?
V1 O1 V2 93.41(13) . . ?
V3 O1 V2 168.48(17) . . ?
V1 O1 V4 88.41(13) 2_434 2_434 ?
V1 O1 V4 169.79(16) . 2_434 ?
V3 O1 V4 86.30(13) . 2_434 ?
V2 O1 V4 85.12(12) . 2_434 ?
V1 O1 V5 171.00(16) 2_434 . ?
V1 O1 V5 87.15(14) . . ?
V3 O1 V5 86.70(12) . . ?
V2 O1 V5 84.60(11) . . ?
V4 O1 V5 82.65(14) 2_434 . ?
V1 O2 V3 106.36(16) . 2_434 ?
V1 O2 V2 108.50(17) . . ?
V3 O2 V2 100.55(16) 2_434 . ?
V1 O3 V2 107.49(17) . 2_434 ?
V1 O3 V3 106.99(16) . . ?
V2 O3 V3 101.58(17) 2_434 . ?
V4 O4 V5 113.6(2) . 2_434 ?
V1 O5 V5 110.97(18) . . ?
V3 O6 V5 115.02(18) . . ?
V3 O7 V4 114.22(19) . 2_434 ?
V2 O8 V5 114.21(18) . . ?
V1 O9 V4 109.05(18) . . ?
V2 O10 V4 114.44(19) . 2_434 ?
N1 C1 N3 110.3(5) . . ?
N1 C1 H1A 124.9 . . ?
N3 C1 H1A 124.9 . . ?
N2 C2 N3 110.3(5) . . ?
N2 C2 H2A 124.9 . . ?
N3 C2 H2A 124.9 . . ?
N6 C3 N4 110.6(5) . . ?
N6 C3 H3A 124.7 . . ?
N4 C3 H3A 124.7 . . ?
N5 C4 N4 111.0(5) . . ?
N5 C4 H4A 124.5 . . ?
N4 C4 H4A 124.5 . . ?
N9 C5 N7 110.3(5) . . ?
N9 C5 H5A 124.9 . . ?
N7 C5 H5A 124.9 . . ?
N8 C6 N7 110.1(5) . . ?
N8 C6 H6A 125.0 . . ?
N7 C6 H6A 125.0 . . ?
N11 C7 N10 108.0(10) . . ?
N11 C7 H7A 126.0 . . ?
N10 C7 H7A 126.0 . . ?
N12 C8 N10 105.4(9) . . ?
N12 C8 H8A 127.3 . . ?
N10 C8 H8A 127.3 . . ?
C1 N1 N2 106.8(4) . . ?
C1 N1 Zn1 130.1(4) . . ?
N2 N1 Zn1 123.0(3) . . ?
C2 N2 N1 106.6(4) . . ?
C2 N2 Zn2 129.0(4) . . ?
N1 N2 Zn2 124.3(3) . . ?
C1 N3 C2 106.0(5) . . ?
C1 N3 H3B 127.0 . . ?
C2 N3 H3B 127.0 . . ?
C3 N4 C4 105.8(5) . . ?
C3 N4 H4B 127.1 . . ?
C4 N4 H4B 127.1 . . ?
C4 N5 N6 106.6(4) . . ?
C4 N5 Zn1 129.0(4) . . ?
N6 N5 Zn1 124.3(3) . . ?
C3 N6 N5 106.0(4) . . ?
C3 N6 Zn2 129.6(4) . . ?
N5 N6 Zn2 124.3(3) . . ?
C5 N7 C6 105.8(4) . . ?
C5 N7 H7B 127.1 . . ?
C6 N7 H7B 127.1 . . ?
C6 N8 N9 106.9(4) . . ?
C6 N8 Zn2 129.9(4) . . ?
N9 N8 Zn2 123.2(3) . . ?
C5 N9 N8 107.0(4) . . ?
C5 N9 Zn1 128.1(4) . . ?
N8 N9 Zn1 124.4(3) . . ?
C7 N10 C8 107.4(9) . . ?
C7 N10 H10A 126.3 . . ?
C8 N10 H10A 126.3 . . ?
N12 N11 C7 108.7(7) . . ?
N12 N11 Zn2 121.0(6) . . ?
C7 N11 Zn2 129.8(7) . . ?
N11 N12 C8 110.3(9) . . ?
Zn2 O1W H1WA 80(5) . . ?
Zn2 O1W H1WB 153(6) . . ?
H1WA O1W H1WB 100(3) . . ?
Zn2 O2W H2WA 70.1 . . ?
Zn2 O2W H2WB 165.8 . . ?
H2WA O2W H2WB 110.9 . . ?
H3WA O3W H3WB 116.1 . . ?
H4WA O4W H4WB 74.7 . . ?
H5WA O5W H5WB 112.3 . . ?
H6WA O6W H6WB 96.8 . . ?

_refine_diff_density_max         1.356
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.118

