# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_tb152
_database_code_depnum_ccdc_archive 'CCDC 1062663'
_audit_update_record             
;
2015-04-30 deposited with the CCDC.
2015-08-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        'Bimetallic oxovanadiumV'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C76 H106 N6 O7 V2'
_chemical_formula_weight         1317.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   14.6421(4)
_cell_length_b                   17.5486(4)
_cell_length_c                   15.7326(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.6928(11)
_cell_angle_gamma                90
_cell_volume                     3701.74(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9833
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      28.31

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      n/a
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_F_000             1412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.307
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6450
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'SADABS, Bruker (2003)'

_exptl_special_details           
; 
 Data collection is performed with three batch runs at phi = 0.00 deg 
 (650 frames), at phi = 120.00 deg (650 frames), and at phi = 240.00 deg 
 (650 frames). 
 Frame width = 0.30 deg in omega. 
 Data is merged, corrected for decay (if any), and treated with multi-scan 
 absorption corrections (if required). All symmetry-equivalent reflections 
 are merged for centrosymmetric data. 
 Friedel pairs are not merged for noncentrosymmetric data. 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49319
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.911
_diffrn_reflns_theta_max         28.309
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             9146
_reflns_number_gt                8127
_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       'APEX II, Bruker (2009)'
_computing_cell_refinement       'APEX II, Bruker (2009)'
_computing_data_reduction        'XPREP, Bruker (2009)'
_computing_structure_solution    'SHELXS-03 (Sheldrick, 2003)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXTL, Bruker (2004)'
_computing_publication_material  'SHELXTL, Bruker (2004)'

_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)+(0.0543P)²+1.7484P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9146
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0369
_refine_ls_wR_factor_ref         0.1030
_refine_ls_wR_factor_gt          0.0963
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.002
_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
V1 V 0.45212(2) 0.92653(2) 0.54978(2) 0.01643(6) Uani 1 1 d . . . . .
O1 O 0.5000 1.0000 0.5000 0.0215(2) Uani 1 2 d S . P . .
O2 O 0.57191(6) 0.91651(5) 0.65445(6) 0.02091(18) Uani 1 1 d . . . . .
O3 O 0.32033(6) 0.94156(5) 0.46916(6) 0.02159(18) Uani 1 1 d . . . . .
O4 O 0.46403(7) 0.84742(5) 0.50266(6) 0.02416(19) Uani 1 1 d . . . . .
N1 N 0.41591(7) 1.02227(6) 0.63680(7) 0.01665(19) Uani 1 1 d . . . . .
N2 N 0.39308(8) 0.86817(6) 0.64244(7) 0.0217(2) Uani 1 1 d . . . . .
N3 N 0.5324(2) 0.8753(2) 1.0776(2) 0.1238(12) Uani 1 1 d . . . . .
C1 C 0.51117(9) 1.06162(7) 0.69366(8) 0.0194(2) Uani 1 1 d . . . . .
H1A H 0.4959 1.1053 0.7257 0.023 Uiso 1 1 calc R U . . .
H1B H 0.5399 1.0825 0.6513 0.023 Uiso 1 1 calc R U . . .
C2 C 0.61905(9) 0.94406(7) 0.73959(8) 0.0198(2) Uani 1 1 d . . . . .
C3 C 0.58903(9) 1.01288(7) 0.76538(8) 0.0202(2) Uani 1 1 d . . . . .
C4 C 0.63958(9) 1.04144(8) 0.85481(8) 0.0238(2) Uani 1 1 d . . . . .
H4A H 0.6165 1.0870 0.8723 0.029 Uiso 1 1 calc R U . . .
C5 C 0.72301(10) 1.00484(8) 0.91904(9) 0.0272(3) Uani 1 1 d . . . . .
C6 C 0.75170(10) 0.93632(8) 0.89149(9) 0.0279(3) Uani 1 1 d . . . . .
H6A H 0.8081 0.9105 0.9350 0.033 Uiso 1 1 calc R U . . .
C7 C 0.70259(10) 0.90382(8) 0.80432(9) 0.0239(2) Uani 1 1 d . . . . .
C8 C 0.78301(11) 1.03726(9) 1.01625(9) 0.0335(3) Uani 1 1 d . . . . .
C9 C 0.89283(14) 1.04319(16) 1.03258(14) 0.0618(6) Uani 1 1 d . . . . .
H9A H 0.8998 1.0776 0.9865 0.093 Uiso 1 1 calc R U . . .
H9B H 0.9180 0.9926 1.0267 0.093 Uiso 1 1 calc R U . . .
H9C H 0.9312 1.0632 1.0950 0.093 Uiso 1 1 calc R U . . .
C10 C 0.74595(16) 1.11582(11) 1.02941(12) 0.0523(5) Uani 1 1 d . . . . .
H10A H 0.7522 1.1513 0.9840 0.078 Uiso 1 1 calc R U . . .
H10B H 0.7860 1.1342 1.0923 0.078 Uiso 1 1 calc R U . . .
H10C H 0.6759 1.1124 1.0204 0.078 Uiso 1 1 calc R U . . .
C11 C 0.77321(17) 0.98403(12) 1.08941(11) 0.0535(5) Uani 1 1 d . . . . .
H11A H 0.8114 1.0048 1.1515 0.080 Uiso 1 1 calc R U . . .
H11B H 0.7991 0.9335 1.0843 0.080 Uiso 1 1 calc R U . . .
H11C H 0.7028 0.9798 1.0792 0.080 Uiso 1 1 calc R U . . .
C12 C 0.73806(11) 0.82930(8) 0.77653(9) 0.0289(3) Uani 1 1 d . . . . .
C13 C 0.65502(14) 0.76905(9) 0.74838(13) 0.0438(4) Uani 1 1 d . . . . .
H13A H 0.5957 0.7886 0.6970 0.066 Uiso 1 1 calc R U . . .
H13B H 0.6384 0.7576 0.8015 0.066 Uiso 1 1 calc R U . . .
H13C H 0.6779 0.7225 0.7286 0.066 Uiso 1 1 calc R U . . .
C14 C 0.76730(13) 0.84328(10) 0.69450(12) 0.0417(4) Uani 1 1 d . . . . .
H14A H 0.8204 0.8816 0.7119 0.063 Uiso 1 1 calc R U . . .
H14B H 0.7091 0.8616 0.6411 0.063 Uiso 1 1 calc R U . . .
H14C H 0.7911 0.7956 0.6781 0.063 Uiso 1 1 calc R U . . .
C15 C 0.82850(15) 0.79609(12) 0.85650(13) 0.0545(5) Uani 1 1 d . . . . .
H15A H 0.8831 0.8333 0.8762 0.082 Uiso 1 1 calc R U . . .
H15B H 0.8500 0.7493 0.8358 0.082 Uiso 1 1 calc R U . . .
H15C H 0.8105 0.7844 0.9087 0.082 Uiso 1 1 calc R U . . .
C16 C 0.35112(9) 1.08059(6) 0.57121(8) 0.0183(2) Uani 1 1 d . . . . .
H16A H 0.3867 1.1010 0.5343 0.022 Uiso 1 1 calc R U . . .
H16B H 0.3414 1.1233 0.6079 0.022 Uiso 1 1 calc R U . . .
C17 C 0.24158(8) 0.98546(7) 0.45436(8) 0.0180(2) Uani 1 1 d . . . . .
C18 C 0.25016(9) 1.05272(7) 0.50533(8) 0.0179(2) Uani 1 1 d . . . . .
C19 C 0.16627(9) 1.09801(7) 0.48770(8) 0.0195(2) Uani 1 1 d . . . . .
H19A H 0.1723 1.1426 0.5238 0.023 Uiso 1 1 calc R U . . .
C20 C 0.07398(9) 1.07948(7) 0.41856(8) 0.0191(2) Uani 1 1 d . . . . .
C21 C 0.06800(9) 1.01237(7) 0.36843(8) 0.0210(2) Uani 1 1 d . . . . .
H21A H 0.0054 0.9992 0.3209 0.025 Uiso 1 1 calc R U . . .
C22 C 0.14815(9) 0.96403(7) 0.38412(8) 0.0194(2) Uani 1 1 d . . . . .
C23 C -0.01961(9) 1.12868(7) 0.39355(9) 0.0223(2) Uani 1 1 d . . . . .
C24 C -0.00042(12) 1.19967(10) 0.45412(12) 0.0428(4) Uani 1 1 d . . . . .
H24A H 0.0223 1.1846 0.5194 0.064 Uiso 1 1 calc R U . . .
H24B H -0.0622 1.2292 0.4360 0.064 Uiso 1 1 calc R U . . .
H24C H 0.0510 1.2309 0.4460 0.064 Uiso 1 1 calc R U . . .
C25 C -0.10257(11) 1.08209(10) 0.40441(13) 0.0382(4) Uani 1 1 d . . . . .
H25A H -0.0807 1.0652 0.4690 0.057 Uiso 1 1 calc R U . . .
H25B H -0.1177 1.0375 0.3635 0.057 Uiso 1 1 calc R U . . .
H25C H -0.1625 1.1137 0.3878 0.057 Uiso 1 1 calc R U . . .
C26 C -0.05532(12) 1.15445(9) 0.29238(10) 0.0356(3) Uani 1 1 d . . . . .
H26A H -0.1153 1.1858 0.2761 0.053 Uiso 1 1 calc R U . . .
H26B H -0.0707 1.1096 0.2518 0.053 Uiso 1 1 calc R U . . .
H26C H -0.0028 1.1843 0.2844 0.053 Uiso 1 1 calc R U . . .
C27 C 0.13792(10) 0.89139(7) 0.32643(9) 0.0246(3) Uani 1 1 d . . . . .
C28 C 0.03030(12) 0.87894(10) 0.25681(13) 0.0462(4) Uani 1 1 d . . . . .
H28A H -0.0132 0.8738 0.2903 0.069 Uiso 1 1 calc R U . . .
H28B H 0.0266 0.8324 0.2211 0.069 Uiso 1 1 calc R U . . .
H28C H 0.0086 0.9226 0.2145 0.069 Uiso 1 1 calc R U . . .
C29 C 0.20335(13) 0.89840(10) 0.27090(11) 0.0402(4) Uani 1 1 d . . . . .
H29A H 0.1970 0.8520 0.2343 0.060 Uiso 1 1 calc R U . . .
H29B H 0.2731 0.9053 0.3138 0.060 Uiso 1 1 calc R U . . .
H29C H 0.1815 0.9424 0.2292 0.060 Uiso 1 1 calc R U . . .
C30 C 0.17003(12) 0.82129(8) 0.38973(11) 0.0352(3) Uani 1 1 d . . . . .
H30A H 0.1280 0.8167 0.4248 0.053 Uiso 1 1 calc R U . . .
H30B H 0.2399 0.8269 0.4330 0.053 Uiso 1 1 calc R U . . .
H30C H 0.1626 0.7755 0.3519 0.053 Uiso 1 1 calc R U . . .
C31 C 0.36856(9) 0.99279(7) 0.69715(8) 0.0210(2) Uani 1 1 d . . . . .
H31A H 0.2972 1.0073 0.6706 0.025 Uiso 1 1 calc R U . . .
H31B H 0.4005 1.0168 0.7591 0.025 Uiso 1 1 calc R U . . .
C32 C 0.37682(9) 0.90788(7) 0.70787(9) 0.0220(2) Uani 1 1 d . . . . .
C33 C 0.35996(11) 0.87220(9) 0.77926(10) 0.0323(3) Uani 1 1 d . . . . .
H33A H 0.3526 0.9015 0.8269 0.039 Uiso 1 1 calc R U . . .
C34 C 0.35410(13) 0.79361(9) 0.78003(12) 0.0397(4) Uani 1 1 d . . . . .
H34A H 0.3418 0.7681 0.8277 0.048 Uiso 1 1 calc R U . . .
C35 C 0.36645(12) 0.75286(9) 0.71041(12) 0.0375(3) Uani 1 1 d . . . . .
H35A H 0.3605 0.6989 0.7082 0.045 Uiso 1 1 calc R U . . .
C36 C 0.38746(11) 0.79143(8) 0.64411(10) 0.0297(3) Uani 1 1 d . . . . .
H36A H 0.3984 0.7629 0.5977 0.036 Uiso 1 1 calc R U . . .
C37 C 0.56304(18) 0.84287(16) 1.03398(18) 0.0679(6) Uani 1 1 d . . . . .
C38 C 0.60349(19) 0.79957(15) 0.98046(18) 0.0701(6) Uani 1 1 d . . . . .
H38A H 0.6725 0.7854 1.0195 0.105 Uiso 1 1 calc R U . . .
H38B H 0.6022 0.8302 0.9279 0.105 Uiso 1 1 calc R U . . .
H38C H 0.5636 0.7534 0.9573 0.105 Uiso 1 1 calc R 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
V1 O4 1.6159(9) . ?
V1 O1 1.7912(2) . ?
V1 O3 1.8533(9) . ?
V1 O2 1.8703(9) . ?
V1 N2 2.2213(11) . ?
V1 N1 2.3582(10) . ?
O1 V1 1.7912(2) 3_676 ?
O2 C2 1.3270(14) . ?
O3 C17 1.3273(14) . ?
N1 C31 1.4760(15) . ?
N1 C1 1.4899(15) . ?
N1 C16 1.4919(14) . ?
N2 C32 1.3412(16) . ?
N2 C36 1.3500(17) . ?
N3 C37 1.115(4) . ?
C1 C3 1.5069(16) . ?
C2 C3 1.3998(17) . ?
C2 C7 1.4251(16) . ?
C3 C4 1.3935(17) . ?
C4 C5 1.3906(18) . ?
C5 C6 1.399(2) . ?
C5 C8 1.5345(18) . ?
C6 C7 1.3894(18) . ?
C7 C12 1.5341(19) . ?
C8 C10 1.526(2) . ?
C8 C9 1.527(2) . ?
C8 C11 1.533(2) . ?
C12 C15 1.529(2) . ?
C12 C14 1.534(2) . ?
C12 C13 1.536(2) . ?
C16 C18 1.5057(15) . ?
C17 C18 1.4039(16) . ?
C17 C22 1.4209(16) . ?
C18 C19 1.3941(16) . ?
C19 C20 1.3906(16) . ?
C20 C21 1.4003(16) . ?
C20 C23 1.5314(16) . ?
C21 C22 1.3876(17) . ?
C22 C27 1.5367(16) . ?
C23 C24 1.5243(19) . ?
C23 C25 1.530(2) . ?
C23 C26 1.5305(18) . ?
C27 C28 1.5308(19) . ?
C27 C30 1.5330(19) . ?
C27 C29 1.539(2) . ?
C31 C32 1.4991(17) . ?
C32 C33 1.3920(19) . ?
C33 C34 1.382(2) . ?
C34 C35 1.380(2) . ?
C35 C36 1.378(2) . ?
C37 C38 1.428(3) . ?

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
O4 V1 O1 106.52(4) . . ?
O4 V1 O3 94.76(4) . . ?
O1 V1 O3 94.66(3) . . ?
O4 V1 O2 95.00(4) . . ?
O1 V1 O2 93.40(3) . . ?
O3 V1 O2 165.04(4) . . ?
O4 V1 N2 92.70(4) . . ?
O1 V1 N2 160.52(3) . . ?
O3 V1 N2 86.67(4) . . ?
O2 V1 N2 81.57(4) . . ?
O4 V1 N1 165.76(4) . . ?
O1 V1 N1 87.70(3) . . ?
O3 V1 N1 83.16(4) . . ?
O2 V1 N1 84.60(4) . . ?
N2 V1 N1 73.14(4) . . ?
V1 O1 V1 180.0 . 3_676 ?
C2 O2 V1 141.06(8) . . ?
C17 O3 V1 142.64(8) . . ?
C31 N1 C1 110.16(9) . . ?
C31 N1 C16 110.66(9) . . ?
C1 N1 C16 106.20(9) . . ?
C31 N1 V1 113.40(7) . . ?
C1 N1 V1 107.71(7) . . ?
C16 N1 V1 108.42(7) . . ?
C32 N2 C36 118.19(12) . . ?
C32 N2 V1 120.00(8) . . ?
C36 N2 V1 121.03(9) . . ?
N1 C1 C3 115.50(10) . . ?
O2 C2 C3 120.68(10) . . ?
O2 C2 C7 119.32(11) . . ?
C3 C2 C7 119.97(11) . . ?
C4 C3 C2 120.11(11) . . ?
C4 C3 C1 119.14(11) . . ?
C2 C3 C1 120.26(10) . . ?
C5 C4 C3 121.51(12) . . ?
C4 C5 C6 117.22(12) . . ?
C4 C5 C8 122.48(13) . . ?
C6 C5 C8 120.31(12) . . ?
C7 C6 C5 123.92(12) . . ?
C6 C7 C2 117.20(12) . . ?
C6 C7 C12 122.07(11) . . ?
C2 C7 C12 120.69(11) . . ?
C10 C8 C9 108.88(17) . . ?
C10 C8 C11 107.63(15) . . ?
C9 C8 C11 108.97(16) . . ?
C10 C8 C5 112.20(12) . . ?
C9 C8 C5 109.60(13) . . ?
C11 C8 C5 109.48(13) . . ?
C15 C12 C14 108.12(14) . . ?
C15 C12 C7 111.77(12) . . ?
C14 C12 C7 110.14(12) . . ?
C15 C12 C13 107.36(14) . . ?
C14 C12 C13 108.88(13) . . ?
C7 C12 C13 110.46(12) . . ?
N1 C16 C18 115.39(9) . . ?
O3 C17 C18 121.05(10) . . ?
O3 C17 C22 118.67(10) . . ?
C18 C17 C22 120.27(10) . . ?
C19 C18 C17 119.74(11) . . ?
C19 C18 C16 119.65(10) . . ?
C17 C18 C16 120.27(10) . . ?
C20 C19 C18 121.60(11) . . ?
C19 C20 C21 117.28(11) . . ?
C19 C20 C23 123.86(11) . . ?
C21 C20 C23 118.85(10) . . ?
C22 C21 C20 123.85(11) . . ?
C21 C22 C17 117.23(10) . . ?
C21 C22 C27 121.82(11) . . ?
C17 C22 C27 120.92(11) . . ?
C24 C23 C25 108.80(13) . . ?
C24 C23 C26 107.99(12) . . ?
C25 C23 C26 108.61(12) . . ?
C24 C23 C20 112.28(10) . . ?
C25 C23 C20 109.80(11) . . ?
C26 C23 C20 109.28(11) . . ?
C28 C27 C30 108.00(13) . . ?
C28 C27 C22 111.66(11) . . ?
C30 C27 C22 110.51(11) . . ?
C28 C27 C29 107.57(13) . . ?
C30 C27 C29 109.54(12) . . ?
C22 C27 C29 109.50(11) . . ?
N1 C31 C32 112.53(10) . . ?
N2 C32 C33 121.96(12) . . ?
N2 C32 C31 117.48(11) . . ?
C33 C32 C31 120.35(12) . . ?
C34 C33 C32 119.18(14) . . ?
C35 C34 C33 118.81(14) . . ?
C36 C35 C34 119.12(14) . . ?
N2 C36 C35 122.59(14) . . ?
N3 C37 C38 178.2(3) . . ?

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
O4 V1 O2 C2 -163.36(13) . . . . ?
O1 V1 O2 C2 89.71(13) . . . . ?
O3 V1 O2 C2 -32.8(2) . . . . ?
N2 V1 O2 C2 -71.36(13) . . . . ?
N1 V1 O2 C2 2.34(13) . . . . ?
O4 V1 O3 C17 171.89(14) . . . . ?
O1 V1 O3 C17 -81.07(14) . . . . ?
O2 V1 O3 C17 41.3(2) . . . . ?
N2 V1 O3 C17 79.45(14) . . . . ?
N1 V1 O3 C17 6.05(14) . . . . ?
C31 N1 C1 C3 60.34(13) . . . . ?
C16 N1 C1 C3 -179.79(10) . . . . ?
V1 N1 C1 C3 -63.81(11) . . . . ?
V1 O2 C2 C3 -17.5(2) . . . . ?
V1 O2 C2 C7 164.05(10) . . . . ?
O2 C2 C3 C4 -179.57(11) . . . . ?
C7 C2 C3 C4 -1.16(19) . . . . ?
O2 C2 C3 C1 -7.67(18) . . . . ?
C7 C2 C3 C1 170.74(11) . . . . ?
N1 C1 C3 C4 -134.50(12) . . . . ?
N1 C1 C3 C2 53.52(15) . . . . ?
C2 C3 C4 C5 2.9(2) . . . . ?
C1 C3 C4 C5 -169.07(12) . . . . ?
C3 C4 C5 C6 -2.7(2) . . . . ?
C3 C4 C5 C8 176.86(13) . . . . ?
C4 C5 C6 C7 0.7(2) . . . . ?
C8 C5 C6 C7 -178.83(14) . . . . ?
C5 C6 C7 C2 0.9(2) . . . . ?
C5 C6 C7 C12 178.75(13) . . . . ?
O2 C2 C7 C6 177.72(12) . . . . ?
C3 C2 C7 C6 -0.71(19) . . . . ?
O2 C2 C7 C12 -0.12(19) . . . . ?
C3 C2 C7 C12 -178.55(12) . . . . ?
C4 C5 C8 C10 -5.1(2) . . . . ?
C6 C5 C8 C10 174.41(15) . . . . ?
C4 C5 C8 C9 -126.18(18) . . . . ?
C6 C5 C8 C9 53.3(2) . . . . ?
C4 C5 C8 C11 114.34(17) . . . . ?
C6 C5 C8 C11 -66.15(19) . . . . ?
C6 C7 C12 C15 2.2(2) . . . . ?
C2 C7 C12 C15 179.97(15) . . . . ?
C6 C7 C12 C14 -117.97(15) . . . . ?
C2 C7 C12 C14 59.76(17) . . . . ?
C6 C7 C12 C13 121.71(15) . . . . ?
C2 C7 C12 C13 -60.56(17) . . . . ?
C31 N1 C16 C18 -61.20(13) . . . . ?
C1 N1 C16 C18 179.26(10) . . . . ?
V1 N1 C16 C18 63.76(11) . . . . ?
V1 O3 C17 C18 10.7(2) . . . . ?
V1 O3 C17 C22 -170.74(10) . . . . ?
O3 C17 C18 C19 179.47(11) . . . . ?
C22 C17 C18 C19 0.90(18) . . . . ?
O3 C17 C18 C16 6.23(17) . . . . ?
C22 C17 C18 C16 -172.33(11) . . . . ?
N1 C16 C18 C19 137.75(11) . . . . ?
N1 C16 C18 C17 -49.01(15) . . . . ?
C17 C18 C19 C20 -1.91(18) . . . . ?
C16 C18 C19 C20 171.37(11) . . . . ?
C18 C19 C20 C21 1.37(18) . . . . ?
C18 C19 C20 C23 -177.47(12) . . . . ?
C19 C20 C21 C22 0.18(19) . . . . ?
C23 C20 C21 C22 179.07(12) . . . . ?
C20 C21 C22 C17 -1.12(19) . . . . ?
C20 C21 C22 C27 -179.36(12) . . . . ?
O3 C17 C22 C21 -178.04(11) . . . . ?
C18 C17 C22 C21 0.56(17) . . . . ?
O3 C17 C22 C27 0.22(18) . . . . ?
C18 C17 C22 C27 178.82(11) . . . . ?
C19 C20 C23 C24 -0.88(19) . . . . ?
C21 C20 C23 C24 -179.70(13) . . . . ?
C19 C20 C23 C25 -122.05(14) . . . . ?
C21 C20 C23 C25 59.13(16) . . . . ?
C19 C20 C23 C26 118.91(14) . . . . ?
C21 C20 C23 C26 -59.90(15) . . . . ?
C21 C22 C27 C28 -3.18(19) . . . . ?
C17 C22 C27 C28 178.64(13) . . . . ?
C21 C22 C27 C30 -123.41(14) . . . . ?
C17 C22 C27 C30 58.41(16) . . . . ?
C21 C22 C27 C29 115.84(14) . . . . ?
C17 C22 C27 C29 -62.34(16) . . . . ?
C1 N1 C31 C32 -106.58(11) . . . . ?
C16 N1 C31 C32 136.29(10) . . . . ?
V1 N1 C31 C32 14.20(12) . . . . ?
C36 N2 C32 C33 3.52(19) . . . . ?
V1 N2 C32 C33 -166.46(10) . . . . ?
C36 N2 C32 C31 -171.31(12) . . . . ?
V1 N2 C32 C31 18.71(14) . . . . ?
N1 C31 C32 N2 -21.50(15) . . . . ?
N1 C31 C32 C33 163.58(12) . . . . ?
N2 C32 C33 C34 -3.8(2) . . . . ?
C31 C32 C33 C34 170.93(14) . . . . ?
C32 C33 C34 C35 0.8(2) . . . . ?
C33 C34 C35 C36 2.1(3) . . . . ?
C32 N2 C36 C35 -0.4(2) . . . . ?
V1 N2 C36 C35 169.45(12) . . . . ?
C34 C35 C36 N2 -2.4(2) . . . . ?

_refine_diff_density_max         0.401
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.047

_shelxl_version_number           2013-4

