# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2017

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

data_umd764_a
_database_code_depnum_ccdc_archive 'CCDC 1526387'
_audit_update_record             
;
2017-01-09 deposited with the CCDC.
2017-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H40 N4 O13 V'
_chemical_formula_weight         559.47

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'

_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                   8.0000(15)
_cell_length_b                   10.601(2)
_cell_length_c                   16.400(4)
_cell_angle_alpha                93.857(7)
_cell_angle_beta                 102.755(7)
_cell_angle_gamma                101.878(6)
_cell_volume                     1318.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8093
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      26.00

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             594
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9088
_exptl_absorpt_correction_T_max  0.9654
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(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 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21592
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         26.13
_reflns_number_total             5169
_reflns_number_gt                4185
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0623P)²+0.9193P] where P=(Fo²+2Fc²)/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         5169
_refine_ls_number_parameters     345
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1156
_refine_ls_wR_factor_gt          0.1058
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.003
_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 0.65619(5) 0.70508(4) 0.79605(2) 0.01731(12) Uani 1 1 d . . .
O1 O 0.6045(2) 0.86349(15) 0.73575(11) 0.0262(4) Uani 1 1 d . . .
O2 O 0.6984(3) 1.01470(18) 0.65848(13) 0.0421(5) Uani 1 1 d . . .
O3 O 0.8921(2) 0.81855(15) 0.83320(10) 0.0235(4) Uani 1 1 d . . .
O4 O 1.0118(2) 0.47544(18) 0.81023(14) 0.0406(5) Uani 1 1 d . . .
O5 O 0.79147(19) 0.56311(15) 0.83045(10) 0.0222(3) Uani 1 1 d . . .
O6 O 0.6632(2) 0.76394(15) 0.91895(10) 0.0241(4) Uani 1 1 d . . .
O7 O 0.5351(2) 0.72532(18) 1.02535(11) 0.0353(4) Uani 1 1 d . . .
O8 O 0.40269(19) 0.67968(15) 0.78347(10) 0.0224(4) Uani 1 1 d . . .
O9 O 0.3961(3) 0.39166(19) 0.61851(12) 0.0444(5) Uani 1 1 d . . .
O10 O 0.5655(2) 0.58308(16) 0.68042(10) 0.0241(4) Uani 1 1 d . . .
O11 O 0.1994(9) 1.1428(6) 0.6627(6) 0.0802(12) Uiso 0.552(12) 1 d PD A 1
H11D H 0.255(9) 1.100(7) 0.698(5) 0.120 Uiso 0.552(12) 1 d PD A 1
H11E H 0.278(8) 1.214(5) 0.666(6) 0.120 Uiso 0.552(12) 1 d PD A 1
O11A O 0.2339(12) 1.1345(8) 0.6296(8) 0.0802(12) Uiso 0.448(12) 1 d PD A 2
H11F H 0.298(11) 1.098(11) 0.666(6) 0.120 Uiso 0.448(12) 1 d PD A 2
H11G H 0.302(11) 1.167(11) 0.599(6) 0.120 Uiso 0.448(12) 1 d PD A 2
O12 O 0.2615(3) 0.4091(2) 0.45195(13) 0.0486(5) Uani 1 1 d D . .
H12E H 0.320(4) 0.401(4) 0.5011(12) 0.073 Uiso 1 1 d D . .
H12D H 0.328(4) 0.420(4) 0.4178(19) 0.073 Uiso 1 1 d D . .
O13 O 0.3205(3) 0.9630(3) 0.75161(19) 0.0660(7) Uani 1 1 d D . .
H13 H 0.403(4) 0.931(4) 0.739(3) 0.099 Uiso 1 1 d D . .
N1 N 0.8718(2) 0.76145(18) 0.75188(11) 0.0198(4) Uani 1 1 d . . .
N2 N 0.4556(2) 0.57428(17) 0.81674(11) 0.0181(4) Uani 1 1 d . . .
N3 N 0.8698(3) 0.20242(19) 0.91668(13) 0.0278(5) Uani 1 1 d . . .
N4 N 0.2098(3) 0.7642(2) 0.49046(14) 0.0320(5) Uani 1 1 d . . .
C1 C 0.7130(3) 0.9191(2) 0.69489(15) 0.0252(5) Uani 1 1 d . . .
C2 C 0.8652(3) 0.8562(2) 0.69088(16) 0.0254(5) Uani 1 1 d . . .
H2A H 0.8484 0.8124 0.6335 0.030 Uiso 1 1 calc R . .
H2B H 0.9769 0.9230 0.7045 0.030 Uiso 1 1 calc R . .
C3 C 0.9787(3) 0.6662(2) 0.74794(16) 0.0245(5) Uani 1 1 d . . .
H3A H 1.1048 0.7085 0.7698 0.029 Uiso 1 1 calc R . .
H3B H 0.9607 0.6290 0.6888 0.029 Uiso 1 1 calc R . .
C4 C 0.9256(3) 0.5595(2) 0.80047(15) 0.0243(5) Uani 1 1 d . . .
C5 C 0.5538(3) 0.6972(2) 0.95475(15) 0.0229(5) Uani 1 1 d . . .
C6 C 0.4446(3) 0.5694(2) 0.90414(14) 0.0228(5) Uani 1 1 d . . .
H6A H 0.4907 0.4958 0.9267 0.027 Uiso 1 1 calc R . .
H6B H 0.3205 0.5573 0.9079 0.027 Uiso 1 1 calc R . .
C7 C 0.3899(3) 0.4551(2) 0.75848(14) 0.0233(5) Uani 1 1 d . . .
H7A H 0.2596 0.4320 0.7447 0.028 Uiso 1 1 calc R . .
H7B H 0.4336 0.3828 0.7845 0.028 Uiso 1 1 calc R . .
C8 C 0.4540(3) 0.4772(2) 0.67906(15) 0.0252(5) Uani 1 1 d . . .
C9 C 0.8095(5) 0.0929(3) 0.9634(2) 0.0543(9) Uani 1 1 d . . .
H9A H 0.7758 0.0114 0.9257 0.081 Uiso 1 1 calc R . .
H9B H 0.7079 0.1072 0.9838 0.081 Uiso 1 1 calc R . .
H9C H 0.9052 0.0882 1.0113 0.081 Uiso 1 1 calc R . .
C10 C 1.0207(4) 0.1801(3) 0.8827(2) 0.0486(8) Uani 1 1 d . . .
H10A H 0.9852 0.0976 0.8459 0.073 Uiso 1 1 calc R . .
H10B H 1.1196 0.1769 0.9294 0.073 Uiso 1 1 calc R . .
H10C H 1.0567 0.2511 0.8505 0.073 Uiso 1 1 calc R . .
C11 C 0.9273(4) 0.3256(3) 0.97516(18) 0.0391(7) Uani 1 1 d . . .
H11B H 0.9698 0.3976 0.9450 0.059 Uiso 1 1 calc R . .
H11C H 1.0223 0.3179 1.0225 0.059 Uiso 1 1 calc R . .
H11A H 0.8277 0.3424 0.9964 0.059 Uiso 1 1 calc R . .
C12 C 0.7225(3) 0.2137(3) 0.84542(17) 0.0345(6) Uani 1 1 d . . .
H12A H 0.6852 0.1331 0.8066 0.052 Uiso 1 1 calc R . .
H12B H 0.7626 0.2865 0.8154 0.052 Uiso 1 1 calc R . .
H12C H 0.6232 0.2287 0.8676 0.052 Uiso 1 1 calc R . .
C13 C 0.1516(7) 0.8846(4) 0.5077(3) 0.0800(14) Uani 1 1 d . . .
H13A H 0.1598 0.9377 0.4614 0.120 Uiso 1 1 calc R . .
H13B H 0.2269 0.9335 0.5604 0.120 Uiso 1 1 calc R . .
H13C H 0.0293 0.8627 0.5126 0.120 Uiso 1 1 calc R . .
C14 C 0.1039(5) 0.6949(4) 0.4073(2) 0.0666(11) Uani 1 1 d . . .
H14A H 0.1159 0.7524 0.3635 0.100 Uiso 1 1 calc R . .
H14B H -0.0201 0.6696 0.4090 0.100 Uiso 1 1 calc R . .
H14C H 0.1463 0.6172 0.3946 0.100 Uiso 1 1 calc R . .
C15 C 0.3970(4) 0.7974(4) 0.4873(2) 0.0620(10) Uani 1 1 d . . .
H15A H 0.4102 0.8507 0.4416 0.093 Uiso 1 1 calc R . .
H15B H 0.4367 0.7175 0.4773 0.093 Uiso 1 1 calc R . .
H15C H 0.4680 0.8460 0.5410 0.093 Uiso 1 1 calc R . .
C16 C 0.1893(5) 0.6798(3) 0.5585(2) 0.0535(8) Uani 1 1 d . . .
H16A H 0.2309 0.6011 0.5475 0.080 Uiso 1 1 calc R . .
H16B H 0.0650 0.6559 0.5598 0.080 Uiso 1 1 calc R . .
H16C H 0.2586 0.7270 0.6129 0.080 Uiso 1 1 calc R . .
C17 C 0.3254(4) 0.9671(3) 0.8410(2) 0.0583(9) Uani 1 1 d . . .
H17C H 0.3602 1.0575 0.8669 0.087 Uiso 1 1 calc R . .
H17A H 0.4109 0.9192 0.8680 0.087 Uiso 1 1 calc R . .
H17B H 0.2086 0.9273 0.8483 0.087 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O8 1.9521(16) . ?
V1 O3 1.9595(16) . ?
V1 N2 2.0003(18) . ?
V1 N1 2.0104(18) . ?
V1 O6 2.0546(17) . ?
V1 O5 2.0663(16) . ?
V1 O1 2.0731(16) . ?
V1 O10 2.1145(17) . ?
O1 C1 1.284(3) . ?
O2 C1 1.223(3) . ?
O3 N1 1.388(2) . ?
O4 C4 1.233(3) . ?
O5 C4 1.282(3) . ?
O6 C5 1.280(3) . ?
O7 C5 1.225(3) . ?
O8 N2 1.378(2) . ?
O9 C8 1.235(3) . ?
O10 C8 1.277(3) . ?
O11 H11D 0.867(5) . ?
O11 H11E 0.864(5) . ?
O11 H11F 0.99(7) . ?
O11A H11D 1.20(5) . ?
O11A H11E 0.95(7) . ?
O11A H11F 0.864(5) . ?
O11A H11G 0.862(5) . ?
O12 H12E 0.857(10) . ?
O12 H12D 0.852(10) . ?
O13 C17 1.455(5) . ?
O13 H13 0.860(10) . ?
N1 C3 1.458(3) . ?
N1 C2 1.465(3) . ?
N2 C7 1.459(3) . ?
N2 C6 1.459(3) . ?
N3 C9 1.489(4) . ?
N3 C10 1.490(3) . ?
N3 C11 1.492(3) . ?
N3 C12 1.496(3) . ?
N4 C13 1.477(4) . ?
N4 C15 1.479(4) . ?
N4 C14 1.489(4) . ?
N4 C16 1.492(4) . ?
C1 C2 1.515(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.515(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 C6 1.526(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.517(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 H11A 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?

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
O8 V1 O3 149.15(7) . . ?
O8 V1 N2 40.79(7) . . ?
O3 V1 N2 151.68(7) . . ?
O8 V1 N1 150.46(7) . . ?
O3 V1 N1 40.90(7) . . ?
N2 V1 N1 154.18(8) . . ?
O8 V1 O6 82.61(7) . . ?
O3 V1 O6 78.65(7) . . ?
N2 V1 O6 78.28(7) . . ?
N1 V1 O6 119.40(7) . . ?
O8 V1 O5 122.76(6) . . ?
O3 V1 O5 82.50(7) . . ?
N2 V1 O5 82.23(7) . . ?
N1 V1 O5 78.59(7) . . ?
O6 V1 O5 92.31(7) . . ?
O8 V1 O1 78.41(6) . . ?
O3 V1 O1 82.00(7) . . ?
N2 V1 O1 119.04(7) . . ?
N1 V1 O1 77.63(7) . . ?
O6 V1 O1 102.54(7) . . ?
O5 V1 O1 155.93(7) . . ?
O8 V1 O10 80.29(7) . . ?
O3 V1 O10 123.78(6) . . ?
N2 V1 O10 77.51(7) . . ?
N1 V1 O10 83.01(7) . . ?
O6 V1 O10 155.73(7) . . ?
O5 V1 O10 82.70(6) . . ?
O1 V1 O10 90.77(7) . . ?
C1 O1 V1 118.90(14) . . ?
N1 O3 V1 71.52(10) . . ?
C4 O5 V1 117.37(14) . . ?
C5 O6 V1 118.79(15) . . ?
N2 O8 V1 71.48(10) . . ?
C8 O10 V1 116.71(14) . . ?
H11D O11 H11E 102(2) . . ?
H11D O11 H11F 43(8) . . ?
H11E O11 H11F 86(9) . . ?
H11D O11A H11E 76(4) . . ?
H11D O11A H11F 35(8) . . ?
H11E O11A H11F 89(10) . . ?
H11D O11A H11G 135(8) . . ?
H11E O11A H11G 87(8) . . ?
H11F O11A H11G 105(2) . . ?
H12E O12 H12D 111(4) . . ?
C17 O13 H13 112(3) . . ?
O3 N1 C3 112.89(17) . . ?
O3 N1 C2 111.93(17) . . ?
C3 N1 C2 119.69(18) . . ?
O3 N1 V1 67.58(10) . . ?
C3 N1 V1 116.04(14) . . ?
C2 N1 V1 117.17(14) . . ?
O8 N2 C7 112.96(17) . . ?
O8 N2 C6 112.62(17) . . ?
C7 N2 C6 118.64(18) . . ?
O8 N2 V1 67.72(10) . . ?
C7 N2 V1 117.43(14) . . ?
C6 N2 V1 116.59(14) . . ?
C9 N3 C10 110.1(2) . . ?
C9 N3 C11 109.2(2) . . ?
C10 N3 C11 109.0(2) . . ?
C9 N3 C12 109.9(2) . . ?
C10 N3 C12 109.2(2) . . ?
C11 N3 C12 109.3(2) . . ?
C13 N4 C15 109.3(3) . . ?
C13 N4 C14 109.4(3) . . ?
C15 N4 C14 108.5(3) . . ?
C13 N4 C16 109.8(2) . . ?
C15 N4 C16 109.3(2) . . ?
C14 N4 C16 110.4(3) . . ?
O2 C1 O1 124.8(2) . . ?
O2 C1 C2 119.5(2) . . ?
O1 C1 C2 115.7(2) . . ?
N1 C2 C1 108.37(18) . . ?
N1 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
N1 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
N1 C3 C4 108.98(18) . . ?
N1 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
N1 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
O4 C4 O5 125.0(2) . . ?
O4 C4 C3 118.2(2) . . ?
O5 C4 C3 116.79(19) . . ?
O7 C5 O6 125.9(2) . . ?
O7 C5 C6 118.9(2) . . ?
O6 C5 C6 115.19(19) . . ?
N2 C6 C5 108.01(18) . . ?
N2 C6 H6A 110.1 . . ?
C5 C6 H6A 110.1 . . ?
N2 C6 H6B 110.1 . . ?
C5 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
N2 C7 C8 108.41(19) . . ?
N2 C7 H7A 110.0 . . ?
C8 C7 H7A 110.0 . . ?
N2 C7 H7B 110.0 . . ?
C8 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
O9 C8 O10 125.0(2) . . ?
O9 C8 C7 117.9(2) . . ?
O10 C8 C7 117.1(2) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N3 C10 H10A 109.5 . . ?
N3 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N3 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
H11B C11 H11A 109.5 . . ?
H11C C11 H11A 109.5 . . ?
N3 C12 H12A 109.5 . . ?
N3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 H13A 109.5 . . ?
N4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 H14A 109.5 . . ?
N4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O13 C17 H17C 109.5 . . ?
O13 C17 H17A 109.5 . . ?
H17C C17 H17A 109.5 . . ?
O13 C17 H17B 109.5 . . ?
H17C C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O8 V1 O1 C1 -158.07(18) . . . . ?
O3 V1 O1 C1 45.89(17) . . . . ?
N2 V1 O1 C1 -154.27(17) . . . . ?
N1 V1 O1 C1 4.53(17) . . . . ?
O6 V1 O1 C1 122.30(17) . . . . ?
O5 V1 O1 C1 -4.5(3) . . . . ?
O10 V1 O1 C1 -78.15(17) . . . . ?
O8 V1 O3 N1 -131.20(14) . . . . ?
N2 V1 O3 N1 139.10(15) . . . . ?
O6 V1 O3 N1 175.09(11) . . . . ?
O5 V1 O3 N1 81.20(11) . . . . ?
O1 V1 O3 N1 -80.32(11) . . . . ?
O10 V1 O3 N1 5.22(13) . . . . ?
O8 V1 O5 C4 147.72(16) . . . . ?
O3 V1 O5 C4 -51.35(16) . . . . ?
N2 V1 O5 C4 152.58(17) . . . . ?
N1 V1 O5 C4 -10.04(16) . . . . ?
O6 V1 O5 C4 -129.58(17) . . . . ?
O1 V1 O5 C4 -1.1(3) . . . . ?
O10 V1 O5 C4 74.26(16) . . . . ?
O8 V1 O6 C5 43.74(16) . . . . ?
O3 V1 O6 C5 -160.89(17) . . . . ?
N2 V1 O6 C5 2.57(16) . . . . ?
N1 V1 O6 C5 -157.20(15) . . . . ?
O5 V1 O6 C5 -79.01(16) . . . . ?
O1 V1 O6 C5 120.07(16) . . . . ?
O10 V1 O6 C5 -1.7(3) . . . . ?
O3 V1 O8 N2 -133.44(14) . . . . ?
N1 V1 O8 N2 138.56(15) . . . . ?
O6 V1 O8 N2 -80.61(11) . . . . ?
O5 V1 O8 N2 7.37(13) . . . . ?
O1 V1 O8 N2 174.91(11) . . . . ?
O10 V1 O8 N2 82.10(11) . . . . ?
O8 V1 O10 C8 -52.31(16) . . . . ?
O3 V1 O10 C8 148.70(15) . . . . ?
N2 V1 O10 C8 -10.80(16) . . . . ?
N1 V1 O10 C8 152.14(17) . . . . ?
O6 V1 O10 C8 -6.5(3) . . . . ?
O5 V1 O10 C8 72.82(16) . . . . ?
O1 V1 O10 C8 -130.42(16) . . . . ?
V1 O3 N1 C3 -109.95(16) . . . . ?
V1 O3 N1 C2 111.49(16) . . . . ?
O8 V1 N1 O3 128.50(15) . . . . ?
N2 V1 N1 O3 -134.52(17) . . . . ?
O6 V1 N1 O3 -5.52(12) . . . . ?
O5 V1 N1 O3 -91.70(10) . . . . ?
O1 V1 N1 O3 92.03(11) . . . . ?
O10 V1 N1 O3 -175.63(11) . . . . ?
O8 V1 N1 C3 -126.03(17) . . . . ?
O3 V1 N1 C3 105.47(19) . . . . ?
N2 V1 N1 C3 -29.0(3) . . . . ?
O6 V1 N1 C3 99.94(16) . . . . ?
O5 V1 N1 C3 13.76(15) . . . . ?
O1 V1 N1 C3 -162.50(17) . . . . ?
O10 V1 N1 C3 -70.16(16) . . . . ?
O8 V1 N1 C2 24.5(3) . . . . ?
O3 V1 N1 C2 -104.02(19) . . . . ?
N2 V1 N1 C2 121.5(2) . . . . ?
O6 V1 N1 C2 -109.54(16) . . . . ?
O5 V1 N1 C2 164.28(17) . . . . ?
O1 V1 N1 C2 -11.99(16) . . . . ?
O10 V1 N1 C2 80.35(17) . . . . ?
V1 O8 N2 C7 -111.54(16) . . . . ?
V1 O8 N2 C6 110.69(16) . . . . ?
O3 V1 N2 O8 128.30(15) . . . . ?
N1 V1 N2 O8 -131.50(17) . . . . ?
O6 V1 N2 O8 92.25(11) . . . . ?
O5 V1 N2 O8 -173.75(11) . . . . ?
O1 V1 N2 O8 -5.71(13) . . . . ?
O10 V1 N2 O8 -89.56(10) . . . . ?
O8 V1 N2 C7 105.21(18) . . . . ?
O3 V1 N2 C7 -126.49(18) . . . . ?
N1 V1 N2 C7 -26.3(3) . . . . ?
O6 V1 N2 C7 -162.54(16) . . . . ?
O5 V1 N2 C7 -68.54(15) . . . . ?
O1 V1 N2 C7 99.50(16) . . . . ?
O10 V1 N2 C7 15.65(15) . . . . ?
O8 V1 N2 C6 -105.06(18) . . . . ?
O3 V1 N2 C6 23.2(2) . . . . ?
N1 V1 N2 C6 123.44(19) . . . . ?
O6 V1 N2 C6 -12.81(15) . . . . ?
O5 V1 N2 C6 81.20(15) . . . . ?
O1 V1 N2 C6 -110.76(15) . . . . ?
O10 V1 N2 C6 165.39(16) . . . . ?
V1 O1 C1 O2 -178.4(2) . . . . ?
V1 O1 C1 C2 3.6(3) . . . . ?
O3 N1 C2 C1 -58.6(2) . . . . ?
C3 N1 C2 C1 165.96(19) . . . . ?
V1 N1 C2 C1 16.6(2) . . . . ?
O2 C1 C2 N1 169.2(2) . . . . ?
O1 C1 C2 N1 -12.6(3) . . . . ?
O3 N1 C3 C4 60.1(2) . . . . ?
C2 N1 C3 C4 -164.9(2) . . . . ?
V1 N1 C3 C4 -15.1(2) . . . . ?
V1 O5 C4 O4 -174.6(2) . . . . ?
V1 O5 C4 C3 4.3(3) . . . . ?
N1 C3 C4 O4 -174.2(2) . . . . ?
N1 C3 C4 O5 6.8(3) . . . . ?
V1 O6 C5 O7 -174.82(19) . . . . ?
V1 O6 C5 C6 7.7(2) . . . . ?
O8 N2 C6 C5 -56.2(2) . . . . ?
C7 N2 C6 C5 168.68(18) . . . . ?
V1 N2 C6 C5 19.3(2) . . . . ?
O7 C5 C6 N2 165.3(2) . . . . ?
O6 C5 C6 N2 -17.0(3) . . . . ?
O8 N2 C7 C8 58.2(2) . . . . ?
C6 N2 C7 C8 -166.77(18) . . . . ?
V1 N2 C7 C8 -17.7(2) . . . . ?
V1 O10 C8 O9 -175.3(2) . . . . ?
V1 O10 C8 C7 4.0(3) . . . . ?
N2 C7 C8 O9 -172.4(2) . . . . ?
N2 C7 C8 O10 8.2(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H11D O13 0.867(5) 1.85(3) 2.685(7) 161(8) .
O11 H11E O9 0.864(5) 2.20(4) 3.002(8) 154(8) 1_565
O11A H11F O13 0.864(5) 2.08(5) 2.862(9) 151(9) .
O11A H11G O9 0.862(5) 2.33(11) 2.804(9) 115(9) 1_565
O12 H12E O9 0.857(10) 1.903(14) 2.740(3) 165(4) .
O12 H12D O10 0.852(10) 1.983(14) 2.817(3) 166(4) 2_666
O13 H13 O1 0.860(10) 1.899(14) 2.748(3) 169(5) .

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.062
