# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_150305
_database_code_depnum_ccdc_archive 'CCDC 1540312'
_audit_update_record             
;
2017-03-27 deposited with the CCDC.
2017-05-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C40 H80 Li2 N4 O38 V10'
_chemical_formula_moiety         'C40 H80 Li2 N4 O38 V10'
_chemical_formula_weight         1748.37
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   21.9879(9)
_cell_length_b                   19.3316(7)
_cell_length_c                   9.2168(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.8640(15)
_cell_angle_gamma                90.0000
_cell_volume                     3834.0(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    42228
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    193
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1776.00
_exptl_absorpt_coefficient_mu    1.242
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.556
_exptl_absorpt_correction_T_max  0.883

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      193
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            58945
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         3.029
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8758
_reflns_number_gt                7107
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.1620
_refine_ls_wR_factor_gt          0.1563
_refine_ls_number_restraints     9
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         8758
_refine_ls_number_parameters     476
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0064P)²+28.2647P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.91
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Li Li -0.0003 0.0001
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
V V 0.3005 0.5294
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.59921(4) 0.56905(4) 0.79890(9) 0.0274(2) Uani 1 1 d . . . . .
V2 V 0.64859(4) 0.56185(4) 0.51433(10) 0.0279(2) Uani 1 1 d . . . . .
V3 V 0.60083(4) 0.42725(4) 0.64088(9) 0.02406(19) Uani 1 1 d . . . . .
V4 V 0.47452(4) 0.50368(4) 0.65462(8) 0.02173(18) Uani 1 1 d . . . . .
V5 V 0.52336(4) 0.63735(4) 0.51518(9) 0.02445(19) Uani 1 1 d . . . . .
O1 O 0.62213(19) 0.5939(2) 0.9664(4) 0.0370(9) Uani 1 1 d . . . . .
O1W O 0.3996(2) 0.8304(2) 0.2486(4) 0.0388(10) Uani 1 1 d . . . . .
O2 O 0.66309(17) 0.58670(18) 0.7097(4) 0.0323(8) Uani 1 1 d . . . . .
O2W O 0.4898(2) 0.8680(2) 0.5473(5) 0.0343(9) Uani 1 1 d . . . . .
O3 O 0.61769(17) 0.47454(18) 0.8159(4) 0.0292(8) Uani 1 1 d . . . . .
O3W O 0.3658(3) 0.7969(3) 0.5277(6) 0.0501(13) Uani 1 1 d . . . . .
O4 O 0.51063(17) 0.53640(17) 0.8188(3) 0.0257(7) Uani 1 1 d . . . . .
O5 O 0.55516(17) 0.64765(17) 0.7099(4) 0.0291(8) Uani 1 1 d . . . . .
O6 O 0.71062(19) 0.5825(2) 0.4609(5) 0.0388(9) Uani 1 1 d . . . . .
O7 O 0.66076(16) 0.46795(18) 0.5639(4) 0.0292(8) Uani 1 1 d . . . . .
O8 O 0.62804(18) 0.35095(18) 0.6859(4) 0.0328(8) Uani 1 1 d . . . . .
O9 O 0.51297(16) 0.41492(16) 0.6714(3) 0.0234(7) Uani 1 1 d . . . . .
O10 O 0.40349(16) 0.47797(17) 0.6784(4) 0.0259(7) Uani 1 1 d . . . . .
O11 O 0.44854(16) 0.59163(16) 0.5605(4) 0.0239(7) Uani 1 1 d . . . . .
O12 O 0.49530(18) 0.71370(17) 0.4658(4) 0.0316(8) Uani 1 1 d . . . . .
O13 O 0.59812(17) 0.63938(17) 0.4600(4) 0.0284(8) Uani 1 1 d . . . . .
O14 O 0.44718(16) 0.47114(16) 0.4297(3) 0.0243(7) Uani 1 1 d . . . . .
O15 O 0.2764(3) 0.7068(3) 0.5697(8) 0.0877(19) Uani 1 1 d D . . . .
O16 O 0.2309(2) 0.5955(3) 0.4129(7) 0.0763(18) Uani 1 1 d D . . . .
N1 N 0.6003(2) 0.7853(2) 0.7116(5) 0.0327(10) Uani 1 1 d . . . . .
H1C H 0.5722 0.8023 0.6333 0.039 Uiso 1 1 calc R U . . .
H1D H 0.5866 0.7440 0.7400 0.039 Uiso 1 1 calc R U . . .
H1E H 0.6049 0.8157 0.7884 0.039 Uiso 1 1 calc R U . . .
N2 N 0.6483(2) 0.4481(2) 1.1129(5) 0.0350(10) Uani 1 1 d . . . . .
H2C H 0.6303 0.4061 1.1197 0.042 Uiso 1 1 calc R U . . .
H2D H 0.6312 0.4799 1.1653 0.042 Uiso 1 1 calc R U . . .
H2E H 0.6418 0.4612 1.0161 0.042 Uiso 1 1 calc R U . . .
C1 C 0.6611(3) 0.7753(3) 0.6675(6) 0.0343(12) Uani 1 1 d . . . . .
H1A H 0.6754 0.8201 0.6347 0.041 Uiso 1 1 calc R U . . .
H1B H 0.6556 0.7429 0.5825 0.041 Uiso 1 1 calc R U . . .
C2 C 0.7106(3) 0.7468(3) 0.7936(6) 0.0343(12) Uani 1 1 d . . . . .
H2A H 0.7218 0.7824 0.8717 0.041 Uiso 1 1 calc R U . . .
H2B H 0.6940 0.7061 0.8378 0.041 Uiso 1 1 calc R U . . .
C3 C 0.7674(3) 0.7264(3) 0.7364(7) 0.0420(14) Uani 1 1 d . . . . .
H3A H 0.7828 0.7674 0.6906 0.050 Uiso 1 1 calc R U . . .
H3B H 0.7554 0.6911 0.6578 0.050 Uiso 1 1 calc R U . . .
C4 C 0.8197(3) 0.6977(4) 0.8543(8) 0.0560(18) Uani 1 1 d . . . . .
H4A H 0.8038 0.6582 0.9041 0.067 Uiso 1 1 calc R U . . .
H4B H 0.8337 0.7339 0.9298 0.067 Uiso 1 1 calc R U . . .
C5 C 0.8749(3) 0.6736(5) 0.7917(9) 0.070(2) Uani 1 1 d . . . . .
H5A H 0.8893 0.7125 0.7375 0.085 Uiso 1 1 calc R U . . .
H5B H 0.8612 0.6360 0.7195 0.085 Uiso 1 1 calc R U . . .
C6 C 0.9303(4) 0.6473(6) 0.9111(11) 0.089(3) Uani 1 1 d . . . . .
H6A H 0.9457 0.6854 0.9807 0.107 Uiso 1 1 calc R U . . .
H6B H 0.9159 0.6096 0.9685 0.107 Uiso 1 1 calc R U . . .
C7 C 0.9831(5) 0.6208(8) 0.8430(15) 0.131(5) Uani 1 1 d . . . . .
H7A H 0.9964 0.6575 0.7814 0.157 Uiso 1 1 calc R U . . .
H7B H 0.9687 0.5807 0.7784 0.157 Uiso 1 1 calc R U . . .
C8 C 1.0384(5) 0.5992(9) 0.9665(18) 0.174(8) Uani 1 1 d . . . . .
H8A H 1.0723 0.5822 0.9218 0.209 Uiso 1 1 calc R U . . .
H8B H 1.0528 0.6392 1.0295 0.209 Uiso 1 1 calc R U . . .
H8C H 1.0253 0.5625 1.0266 0.209 Uiso 1 1 calc R U . . .
C9 C 0.7157(3) 0.4432(4) 1.1738(8) 0.0524(17) Uani 1 1 d . . . . .
H9A H 0.7341 0.4080 1.1178 0.063 Uiso 1 1 calc R U . . .
H9B H 0.7227 0.4282 1.2786 0.063 Uiso 1 1 calc R U . . .
C10 C 0.7477(3) 0.5123(4) 1.1647(8) 0.0520(16) Uani 1 1 d . . . . .
H10A H 0.7276 0.5485 1.2144 0.062 Uiso 1 1 calc R U . . .
H10B H 0.7442 0.5257 1.0596 0.062 Uiso 1 1 calc R U . . .
C11 C 0.8166(4) 0.5057(5) 1.2408(11) 0.073(2) Uani 1 1 d . . . . .
H11A H 0.8196 0.4812 1.3363 0.088 Uiso 1 1 calc R U . . .
H11B H 0.8382 0.4772 1.1776 0.088 Uiso 1 1 calc R U . . .
C12 C 0.8491(4) 0.5743(5) 1.2692(11) 0.076(2) Uani 1 1 d . . . . .
H12A H 0.8288 0.6022 1.3357 0.092 Uiso 1 1 calc R U . . .
H12B H 0.8452 0.5996 1.1744 0.092 Uiso 1 1 calc R U . . .
C13 C 0.9174(4) 0.5655(6) 1.3393(13) 0.100(4) Uani 1 1 d . . . . .
H13A H 0.9210 0.5394 1.4331 0.120 Uiso 1 1 calc R U . . .
H13B H 0.9375 0.5379 1.2720 0.120 Uiso 1 1 calc R U . . .
C14 C 0.9511(5) 0.6328(7) 1.3711(15) 0.111(4) Uani 1 1 d . . . . .
H14A H 0.9334 0.6593 1.4445 0.133 Uiso 1 1 calc R U . . .
H14B H 0.9457 0.6605 1.2790 0.133 Uiso 1 1 calc R U . . .
C15 C 1.0204(6) 0.6199(9) 1.432(2) 0.170(7) Uani 1 1 d . . . . .
H15A H 1.0258 0.5953 1.5279 0.205 Uiso 1 1 calc R U . . .
H15B H 1.0372 0.5901 1.3620 0.205 Uiso 1 1 calc R U . . .
C16 C 1.0544(9) 0.6837(13) 1.452(4) 0.33(2) Uani 1 1 d . . . . .
H16A H 1.0431 0.7097 1.5342 0.401 Uiso 1 1 calc R U . . .
H16B H 1.0443 0.7112 1.3612 0.401 Uiso 1 1 calc R U . . .
H16C H 1.0991 0.6738 1.4757 0.401 Uiso 1 1 calc R U . . .
C17 C 0.2333(6) 0.7444(8) 0.6379(19) 0.148(6) Uani 1 1 d D . . . .
C18A C 0.1891(12) 0.7786(13) 0.515(4) 0.21(2) Uani 0.54 1 d D . P . .
C18B C 0.1860(16) 0.7090(18) 0.703(5) 0.197(19) Uani 0.46 1 d D . P . .
C19A C 0.2005(18) 0.5800(15) 0.263(2) 0.11(2) Uani 0.3 1 d D . P . .
C19B C 0.1796(6) 0.5590(13) 0.324(2) 0.108(7) Uani 0.7 1 d D . P . .
C20A C 0.1769(18) 0.5066(16) 0.259(5) 0.083(13) Uani 0.3 1 d D . P . .
C20B C 0.1954(12) 0.5235(14) 0.192(2) 0.116(9) Uani 0.7 1 d D . P . .
Li1 Li 0.4385(5) 0.7935(5) 0.4381(10) 0.036(2) Uani 1 1 d . . . . .
H1WA H 0.371(4) 0.805(5) 0.201(10) 0.08(3) Uiso 1 1 d . . . . .
H1WB H 0.410(3) 0.854(3) 0.183(7) 0.040(18) Uiso 1 1 d . . . . .
H2WA H 0.492(3) 0.901(4) 0.507(8) 0.04(2) Uiso 1 1 d . . . . .
H2WB H 0.485(4) 0.876(4) 0.645(10) 0.09(3) Uiso 1 1 d . . . . .
H3WB H 0.334(4) 0.764(5) 0.483(10) 0.08(3) Uiso 1 1 d . . . . .
H3WA H 0.373(4) 0.809(4) 0.591(9) 0.05(3) Uiso 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 O1 1.596(4) . ?
V1 O2 1.800(4) . ?
V1 O3 1.871(4) . ?
V1 O5 1.896(4) . ?
V1 O4 2.091(4) . ?
V1 O14 2.281(3) 3_666 ?
V1 V2 3.0412(12) . ?
V1 V4 3.0631(12) . ?
V1 V5 3.0935(12) . ?
V1 V3 3.1076(11) . ?
V2 O6 1.593(4) . ?
V2 O2 1.827(4) . ?
V2 O13 1.871(4) . ?
V2 O7 1.878(4) . ?
V2 O10 2.055(4) 3_666 ?
V2 O14 2.357(4) 3_666 ?
V2 V4 3.1022(12) 3_666 ?
V2 V5 3.1181(12) . ?
V3 O8 1.614(3) . ?
V3 O7 1.801(4) . ?
V3 O3 1.824(3) . ?
V3 O11 1.982(3) 3_666 ?
V3 O9 2.023(4) . ?
V3 O14 2.261(3) 3_666 ?
V3 V5 3.0774(12) 3_666 ?
V4 O4 1.681(3) . ?
V4 O10 1.695(4) . ?
V4 O9 1.905(3) . ?
V4 O11 1.941(3) . ?
V4 O14 2.087(3) 3_666 ?
V4 O14 2.131(3) . ?
V4 V2 3.1023(12) 3_666 ?
V5 O12 1.628(3) . ?
V5 O5 1.798(4) . ?
V5 O13 1.818(4) . ?
V5 O11 1.986(3) . ?
V5 O9 2.013(3) 3_666 ?
V5 O14 2.223(3) 3_666 ?
V5 V3 3.0773(12) 3_666 ?
O1W Li1 1.918(10) . ?
O1W H1WA 0.84(9) . ?
O1W H1WB 0.83(7) . ?
O2W Li1 1.973(11) . ?
O2W H2WA 0.75(7) . ?
O2W H2WB 0.94(9) . ?
O3W Li1 1.946(11) . ?
O3W H3WB 0.96(9) . ?
O3W H3WA 0.62(8) . ?
O9 V5 2.013(3) 3_666 ?
O10 V2 2.055(4) 3_666 ?
O11 V3 1.982(3) 3_666 ?
O12 Li1 1.968(10) . ?
O14 V4 2.087(3) 3_666 ?
O14 V5 2.223(3) 3_666 ?
O14 V3 2.261(3) 3_666 ?
O14 V1 2.281(3) 3_666 ?
O14 V2 2.357(4) 3_666 ?
O15 C17 1.437(9) . ?
O16 C19B 1.433(9) . ?
O16 C19A 1.433(11) . ?
N1 C1 1.488(7) . ?
N1 H1C 0.9100 . ?
N1 H1D 0.9100 . ?
N1 H1E 0.9100 . ?
N2 C9 1.476(8) . ?
N2 H2C 0.9100 . ?
N2 H2D 0.9100 . ?
N2 H2E 0.9100 . ?
C1 C2 1.522(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.505(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.516(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.521(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.550(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.517(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.543(15) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.520(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.538(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.504(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.516(12) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.496(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.533(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.43(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18B 1.470(13) . ?
C17 C18A 1.489(13) . ?
C19A C19B 0.89(4) . ?
C19A C20B 1.27(4) . ?
C19A C20A 1.509(14) . ?
C19B C20A 1.18(4) . ?
C19B C20B 1.506(12) . ?
C20A C20B 0.87(4) . ?
Li1 H3WA 2.23(8) . ?

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
O1 V1 O2 105.3(2) . . ?
O1 V1 O3 101.10(18) . . ?
O2 V1 O3 92.68(17) . . ?
O1 V1 O5 102.08(18) . . ?
O2 V1 O5 91.59(16) . . ?
O3 V1 O5 154.39(16) . . ?
O1 V1 O4 96.93(18) . . ?
O2 V1 O4 157.75(15) . . ?
O3 V1 O4 83.58(15) . . ?
O5 V1 O4 82.97(15) . . ?
O1 V1 O14 171.28(18) . 3_666 ?
O2 V1 O14 83.40(15) . 3_666 ?
O3 V1 O14 78.05(13) . 3_666 ?
O5 V1 O14 77.39(13) . 3_666 ?
O4 V1 O14 74.36(12) . 3_666 ?
O1 V1 V2 138.61(16) . . ?
O2 V1 V2 33.30(12) . . ?
O3 V1 V2 85.27(11) . . ?
O5 V1 V2 84.54(11) . . ?
O4 V1 V2 124.46(9) . . ?
O14 V1 V2 50.11(9) 3_666 . ?
O1 V1 V4 128.34(16) . . ?
O2 V1 V4 126.34(12) . . ?
O3 V1 V4 78.06(12) . . ?
O5 V1 V4 79.09(11) . . ?
O4 V1 V4 31.43(9) . . ?
O14 V1 V4 42.94(9) 3_666 . ?
V2 V1 V4 93.05(3) . . ?
O1 V1 V5 134.23(15) . . ?
O2 V1 V5 82.45(12) . . ?
O3 V1 V5 123.89(11) . . ?
O5 V1 V5 32.16(10) . . ?
O4 V1 V5 81.53(9) . . ?
O14 V1 V5 45.84(8) 3_666 . ?
V2 V1 V5 61.09(3) . . ?
V4 V1 V5 61.98(3) . . ?
O1 V1 V3 133.36(15) . . ?
O2 V1 V3 82.40(12) . . ?
O3 V1 V3 32.30(10) . . ?
O5 V1 V3 123.95(11) . . ?
O4 V1 V3 82.84(9) . . ?
O14 V1 V3 46.57(8) 3_666 . ?
V2 V1 V3 60.98(3) . . ?
V4 V1 V3 61.84(3) . . ?
V5 V1 V3 92.09(3) . . ?
O6 V2 O2 104.6(2) . . ?
O6 V2 O13 102.43(19) . . ?
O2 V2 O13 91.54(16) . . ?
O6 V2 O7 103.23(19) . . ?
O2 V2 O7 91.54(16) . . ?
O13 V2 O7 152.46(16) . . ?
O6 V2 O10 100.77(18) . 3_666 ?
O2 V2 O10 154.64(16) . 3_666 ?
O13 V2 O10 82.77(15) . 3_666 ?
O7 V2 O10 82.79(15) . 3_666 ?
O6 V2 O14 174.68(18) . 3_666 ?
O2 V2 O14 80.70(14) . 3_666 ?
O13 V2 O14 76.57(14) . 3_666 ?
O7 V2 O14 76.95(14) . 3_666 ?
O10 V2 O14 73.94(12) 3_666 3_666 ?
O6 V2 V1 137.34(16) . . ?
O2 V2 V1 32.75(12) . . ?
O13 V2 V1 84.08(11) . . ?
O7 V2 V1 83.83(11) . . ?
O10 V2 V1 121.89(10) 3_666 . ?
O14 V2 V1 47.95(8) 3_666 . ?
O6 V2 V4 131.38(15) . 3_666 ?
O2 V2 V4 124.02(12) . 3_666 ?
O13 V2 V4 77.55(11) . 3_666 ?
O7 V2 V4 78.08(11) . 3_666 ?
O10 V2 V4 30.62(9) 3_666 3_666 ?
O14 V2 V4 43.32(8) 3_666 3_666 ?
V1 V2 V4 91.27(3) . 3_666 ?
O6 V2 V5 134.14(15) . . ?
O2 V2 V5 81.36(12) . . ?
O13 V2 V5 31.80(11) . . ?
O7 V2 V5 122.25(12) . . ?
O10 V2 V5 80.91(10) 3_666 . ?
O14 V2 V5 45.31(8) 3_666 . ?
V1 V2 V5 60.28(3) . . ?
V4 V2 V5 60.82(3) 3_666 . ?
O8 V3 O7 103.77(18) . . ?
O8 V3 O3 103.49(17) . . ?
O7 V3 O3 95.57(17) . . ?
O8 V3 O11 100.10(16) . 3_666 ?
O7 V3 O11 90.91(15) . 3_666 ?
O3 V3 O11 153.23(15) . 3_666 ?
O8 V3 O9 99.82(17) . . ?
O7 V3 O9 154.62(15) . . ?
O3 V3 O9 87.85(15) . . ?
O11 V3 O9 75.74(13) 3_666 . ?
O8 V3 O14 173.98(17) . 3_666 ?
O7 V3 O14 80.98(14) . 3_666 ?
O3 V3 O14 79.47(14) . 3_666 ?
O11 V3 O14 75.94(12) 3_666 3_666 ?
O9 V3 O14 74.92(13) . 3_666 ?
O8 V3 V5 89.75(14) . 3_666 ?
O7 V3 V5 130.10(12) . 3_666 ?
O3 V3 V5 128.03(12) . 3_666 ?
O11 V3 V5 39.20(10) 3_666 3_666 ?
O9 V3 V5 40.19(9) . 3_666 ?
O14 V3 V5 84.33(9) 3_666 3_666 ?
O8 V3 V1 136.47(14) . . ?
O7 V3 V1 83.05(11) . . ?
O3 V3 V1 33.24(11) . . ?
O11 V3 V1 122.99(10) 3_666 . ?
O9 V3 V1 86.30(9) . . ?
O14 V3 V1 47.09(8) 3_666 . ?
V5 V3 V1 118.85(4) 3_666 . ?
O4 V4 O10 105.74(17) . . ?
O4 V4 O9 98.42(15) . . ?
O10 V4 O9 97.51(16) . . ?
O4 V4 O11 96.53(15) . . ?
O10 V4 O11 96.91(16) . . ?
O9 V4 O11 155.56(14) . . ?
O4 V4 O14 88.53(15) . 3_666 ?
O10 V4 O14 165.65(15) . 3_666 ?
O9 V4 O14 81.61(14) . 3_666 ?
O11 V4 O14 79.55(14) . 3_666 ?
O4 V4 O14 166.69(16) . . ?
O10 V4 O14 87.48(15) . . ?
O9 V4 O14 81.07(13) . . ?
O11 V4 O14 79.96(13) . . ?
O14 V4 O14 78.22(14) 3_666 . ?
O4 V4 V1 40.45(12) . . ?
O10 V4 V1 146.18(12) . . ?
O9 V4 V1 89.64(11) . . ?
O11 V4 V1 89.28(11) . . ?
O14 V4 V1 48.11(9) 3_666 . ?
O14 V4 V1 126.33(10) . . ?
O4 V4 V2 143.85(13) . 3_666 ?
O10 V4 V2 38.12(11) . 3_666 ?
O9 V4 V2 89.99(11) . 3_666 ?
O11 V4 V2 89.26(10) . 3_666 ?
O14 V4 V2 127.57(9) 3_666 3_666 ?
O14 V4 V2 49.36(9) . 3_666 ?
V1 V4 V2 175.65(4) . 3_666 ?
O12 V5 O5 103.05(17) . . ?
O12 V5 O13 102.40(18) . . ?
O5 V5 O13 95.07(17) . . ?
O12 V5 O11 100.34(17) . . ?
O5 V5 O11 90.47(15) . . ?
O13 V5 O11 154.69(15) . . ?
O12 V5 O9 98.93(16) . 3_666 ?
O5 V5 O9 155.90(14) . 3_666 ?
O13 V5 O9 89.69(15) . 3_666 ?
O11 V5 O9 75.88(13) . 3_666 ?
O12 V5 O14 174.32(17) . 3_666 ?
O5 V5 O14 80.87(14) . 3_666 ?
O13 V5 O14 81.16(14) . 3_666 ?
O11 V5 O14 75.36(13) . 3_666 ?
O9 V5 O14 76.54(12) 3_666 3_666 ?
O12 V5 V3 89.34(14) . 3_666 ?
O5 V5 V3 129.57(12) . 3_666 ?
O13 V5 V3 130.12(12) . 3_666 ?
O11 V5 V3 39.11(9) . 3_666 ?
O9 V5 V3 40.43(10) 3_666 3_666 ?
O14 V5 V3 84.99(9) 3_666 3_666 ?
O12 V5 V1 136.95(13) . . ?
O5 V5 V1 34.12(11) . . ?
O13 V5 V1 83.36(12) . . ?
O11 V5 V1 87.60(10) . . ?
O9 V5 V1 123.93(10) 3_666 . ?
O14 V5 V1 47.39(8) 3_666 . ?
V3 V5 V1 119.62(3) 3_666 . ?
O12 V5 V2 135.06(14) . . ?
O5 V5 V2 83.80(12) . . ?
O13 V5 V2 32.83(11) . . ?
O11 V5 V2 124.22(10) . . ?
O9 V5 V2 87.61(10) 3_666 . ?
O14 V5 V2 48.91(9) 3_666 . ?
V3 V5 V2 120.53(3) 3_666 . ?
V1 V5 V2 58.63(3) . . ?
Li1 O1W H1WA 114(6) . . ?
Li1 O1W H1WB 137(5) . . ?
H1WA O1W H1WB 103(7) . . ?
V1 O2 V2 113.9(2) . . ?
Li1 O2W H2WA 118(5) . . ?
Li1 O2W H2WB 116(5) . . ?
H2WA O2W H2WB 112(7) . . ?
V3 O3 V1 114.46(18) . . ?
Li1 O3W H3WB 112(5) . . ?
Li1 O3W H3WA 110(8) . . ?
H3WB O3W H3WA 133(9) . . ?
V4 O4 V1 108.12(17) . . ?
V5 O5 V1 113.72(18) . . ?
V3 O7 V2 116.04(19) . . ?
V4 O9 V5 106.94(15) . 3_666 ?
V4 O9 V3 107.64(15) . . ?
V5 O9 V3 99.38(14) 3_666 . ?
V4 O10 V2 111.26(17) . 3_666 ?
V4 O11 V3 108.14(15) . 3_666 ?
V4 O11 V5 107.67(16) . . ?
V3 O11 V5 101.70(15) 3_666 . ?
V5 O12 Li1 160.2(4) . . ?
V5 O13 V2 115.37(18) . . ?
V4 O14 V4 101.78(14) 3_666 . ?
V4 O14 V5 94.65(14) 3_666 3_666 ?
V4 O14 V5 92.62(12) . 3_666 ?
V4 O14 V3 93.56(13) 3_666 3_666 ?
V4 O14 V3 92.59(12) . 3_666 ?
V5 O14 V3 169.17(17) 3_666 3_666 ?
V4 O14 V1 88.95(12) 3_666 3_666 ?
V4 O14 V1 169.27(18) . 3_666 ?
V5 O14 V1 86.76(11) 3_666 3_666 ?
V3 O14 V1 86.35(12) 3_666 3_666 ?
V4 O14 V2 170.85(16) 3_666 3_666 ?
V4 O14 V2 87.32(12) . 3_666 ?
V5 O14 V2 85.77(11) 3_666 3_666 ?
V3 O14 V2 85.00(12) 3_666 3_666 ?
V1 O14 V2 81.95(11) 3_666 3_666 ?
C19B O16 C19A 36.4(15) . . ?
C1 N1 H1C 109.5 . . ?
C1 N1 H1D 109.5 . . ?
H1C N1 H1D 109.5 . . ?
C1 N1 H1E 109.5 . . ?
H1C N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
C9 N2 H2C 109.5 . . ?
C9 N2 H2D 109.5 . . ?
H2C N2 H2D 109.5 . . ?
C9 N2 H2E 109.5 . . ?
H2C N2 H2E 109.5 . . ?
H2D N2 H2E 109.5 . . ?
N1 C1 C2 112.3(4) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
C3 C2 C1 110.0(5) . . ?
C3 C2 H2A 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C3 C2 H2B 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C2 C3 C4 114.0(5) . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C4 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C3 C4 C5 112.8(6) . . ?
C3 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C4 C5 C6 113.8(7) . . ?
C4 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C7 C6 C5 111.9(8) . . ?
C7 C6 H6A 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C6 C7 C8 109.9(11) . . ?
C6 C7 H7A 109.7 . . ?
C8 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
C8 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 C10 111.3(5) . . ?
N2 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
N2 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C9 C10 C11 109.0(6) . . ?
C9 C10 H10A 109.9 . . ?
C11 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
C11 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C12 C11 C10 113.2(7) . . ?
C12 C11 H11A 108.9 . . ?
C10 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C10 C11 H11B 108.9 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C13 111.6(8) . . ?
C11 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 113.2(10) . . ?
C14 C13 H13A 108.9 . . ?
C12 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.8 . . ?
C13 C14 C15 110.2(11) . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14B 109.6 . . ?
C15 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C14 111.1(17) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O15 C17 C18B 121.7(16) . . ?
O15 C17 C18A 106.0(15) . . ?
C18B C17 C18A 96(2) . . ?
C19B C19A C20B 86(3) . . ?
C19B C19A O16 71.8(12) . . ?
C20B C19A O16 131(3) . . ?
C19B C19A C20A 51(2) . . ?
C20B C19A C20A 35.2(19) . . ?
O16 C19A C20A 108(2) . . ?
C19A C19B C20A 93(3) . . ?
C19A C19B O16 71.8(11) . . ?
C20A C19B O16 132(2) . . ?
C19A C19B C20B 57(2) . . ?
C20A C19B C20B 35(2) . . ?
O16 C19B C20B 113.6(15) . . ?
C20B C20A C19B 94(3) . . ?
C20B C20A C19A 57(2) . . ?
C19B C20A C19A 36.3(17) . . ?
C20A C20B C19A 87(2) . . ?
C20A C20B C19B 51(3) . . ?
C19A C20B C19B 36.3(16) . . ?
O1W Li1 O3W 97.0(5) . . ?
O1W Li1 O12 124.2(5) . . ?
O3W Li1 O12 121.8(5) . . ?
O1W Li1 O2W 107.1(5) . . ?
O3W Li1 O2W 101.1(5) . . ?
O12 Li1 O2W 103.0(5) . . ?
O1W Li1 H3WA 108(2) . . ?
O3W Li1 H3WA 15(2) . . ?
O12 Li1 H3WA 120(2) . . ?
O2W Li1 H3WA 87(2) . . ?

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
O1 V1 O2 V2 179.5(2) . . . . ?
O3 V1 O2 V2 77.2(2) . . . . ?
O5 V1 O2 V2 -77.6(2) . . . . ?
O4 V1 O2 V2 -2.4(5) . . . . ?
O14 V1 O2 V2 -0.44(19) 3_666 . . . ?
V4 V1 O2 V2 0.1(3) . . . . ?
V5 V1 O2 V2 -46.65(17) . . . . ?
V3 V1 O2 V2 46.50(17) . . . . ?
O6 V2 O2 V1 179.8(2) . . . . ?
O13 V2 O2 V1 76.6(2) . . . . ?
O7 V2 O2 V1 -76.1(2) . . . . ?
O10 V2 O2 V1 0.3(5) 3_666 . . . ?
O14 V2 O2 V1 0.43(18) 3_666 . . . ?
V4 V2 O2 V1 0.6(3) 3_666 . . . ?
V5 V2 O2 V1 46.33(17) . . . . ?
O8 V3 O3 V1 173.9(2) . . . . ?
O7 V3 O3 V1 68.2(2) . . . . ?
O11 V3 O3 V1 -35.0(5) 3_666 . . . ?
O9 V3 O3 V1 -86.5(2) . . . . ?
O14 V3 O3 V1 -11.48(18) 3_666 . . . ?
V5 V3 O3 V1 -85.6(2) 3_666 . . . ?
O1 V1 O3 V3 -177.4(2) . . . . ?
O2 V1 O3 V3 -71.2(2) . . . . ?
O5 V1 O3 V3 28.1(5) . . . . ?
O4 V1 O3 V3 86.8(2) . . . . ?
O14 V1 O3 V3 11.44(18) 3_666 . . . ?
V2 V1 O3 V3 -38.74(18) . . . . ?
V4 V1 O3 V3 55.39(17) . . . . ?
V5 V1 O3 V3 11.5(3) . . . . ?
O10 V4 O4 V1 179.75(16) . . . . ?
O9 V4 O4 V1 79.44(17) . . . . ?
O11 V4 O4 V1 -81.17(17) . . . . ?
O14 V4 O4 V1 -1.86(16) 3_666 . . . ?
O14 V4 O4 V1 -7.3(7) . . . . ?
V2 V4 O4 V1 -178.90(7) 3_666 . . . ?
O12 V5 O5 V1 -174.2(2) . . . . ?
O13 V5 O5 V1 -70.2(2) . . . . ?
O11 V5 O5 V1 85.0(2) . . . . ?
O9 V5 O5 V1 30.4(5) 3_666 . . . ?
O14 V5 O5 V1 9.94(18) 3_666 . . . ?
V3 V5 O5 V1 85.6(2) 3_666 . . . ?
V2 V5 O5 V1 -39.36(17) . . . . ?
O1 V1 O5 V5 179.1(2) . . . . ?
O2 V1 O5 V5 73.1(2) . . . . ?
O3 V1 O5 V5 -26.5(5) . . . . ?
O4 V1 O5 V5 -85.3(2) . . . . ?
O14 V1 O5 V5 -9.80(18) 3_666 . . . ?
V2 V1 O5 V5 40.50(17) . . . . ?
V4 V1 O5 V5 -53.68(17) . . . . ?
V3 V1 O5 V5 -8.8(3) . . . . ?
O8 V3 O7 V2 -174.5(2) . . . . ?
O3 V3 O7 V2 -69.1(2) . . . . ?
O11 V3 O7 V2 84.9(2) 3_666 . . . ?
O9 V3 O7 V2 27.7(5) . . . . ?
O14 V3 O7 V2 9.27(18) 3_666 . . . ?
V5 V3 O7 V2 83.9(2) 3_666 . . . ?
V1 V3 O7 V2 -38.26(17) . . . . ?
O6 V2 O7 V3 176.4(2) . . . . ?
O2 V2 O7 V3 71.1(2) . . . . ?
O13 V2 O7 V3 -25.2(5) . . . . ?
O10 V2 O7 V3 -84.1(2) 3_666 . . . ?
O14 V2 O7 V3 -9.02(18) 3_666 . . . ?
V1 V2 O7 V3 39.18(17) . . . . ?
V4 V2 O7 V3 -53.43(17) 3_666 . . . ?
V5 V2 O7 V3 -9.7(3) . . . . ?
O4 V4 O10 V2 178.71(16) . . . 3_666 ?
O9 V4 O10 V2 -80.31(18) . . . 3_666 ?
O11 V4 O10 V2 79.90(18) . . . 3_666 ?
O14 V4 O10 V2 5.2(7) 3_666 . . 3_666 ?
O14 V4 O10 V2 0.34(17) . . . 3_666 ?
V1 V4 O10 V2 179.00(7) . . . 3_666 ?
O5 V5 O12 Li1 -78.9(11) . . . . ?
O13 V5 O12 Li1 -177.1(10) . . . . ?
O11 V5 O12 Li1 14.1(11) . . . . ?
O9 V5 O12 Li1 91.2(11) 3_666 . . . ?
V3 V5 O12 Li1 51.8(10) 3_666 . . . ?
V1 V5 O12 Li1 -83.6(11) . . . . ?
V2 V5 O12 Li1 -173.2(10) . . . . ?
O12 V5 O13 V2 174.8(2) . . . . ?
O5 V5 O13 V2 70.3(2) . . . . ?
O11 V5 O13 V2 -31.7(5) . . . . ?
O9 V5 O13 V2 -86.07(19) 3_666 . . . ?
O14 V5 O13 V2 -9.65(18) 3_666 . . . ?
V3 V5 O13 V2 -85.4(2) 3_666 . . . ?
V1 V5 O13 V2 38.16(16) . . . . ?
O6 V2 O13 V5 -176.1(2) . . . . ?
O2 V2 O13 V5 -70.8(2) . . . . ?
O7 V2 O13 V5 25.5(4) . . . . ?
O10 V2 O13 V5 84.4(2) 3_666 . . . ?
O14 V2 O13 V5 9.24(17) 3_666 . . . ?
V1 V2 O13 V5 -38.88(17) . . . . ?
V4 V2 O13 V5 53.74(16) 3_666 . . . ?
N1 C1 C2 C3 170.4(5) . . . . ?
C1 C2 C3 C4 179.7(5) . . . . ?
C2 C3 C4 C5 176.7(6) . . . . ?
C3 C4 C5 C6 177.3(8) . . . . ?
C4 C5 C6 C7 177.4(10) . . . . ?
C5 C6 C7 C8 176.7(11) . . . . ?
N2 C9 C10 C11 175.5(6) . . . . ?
C9 C10 C11 C12 -166.7(7) . . . . ?
C10 C11 C12 C13 -178.0(8) . . . . ?
C11 C12 C13 C14 -179.2(10) . . . . ?
C12 C13 C14 C15 -176.2(11) . . . . ?
C13 C14 C15 C16 175.5(19) . . . . ?
C19B O16 C19A C20B -68(4) . . . . ?
C19B O16 C19A C20A -36(3) . . . . ?
C20B C19A C19B C20A 2(3) . . . . ?
O16 C19A C19B C20A -134(2) . . . . ?
C20B C19A C19B O16 135(2) . . . . ?
C20A C19A C19B O16 134(2) . . . . ?
O16 C19A C19B C20B -135(2) . . . . ?
C20A C19A C19B C20B -2(3) . . . . ?
C19A O16 C19B C20A 77(3) . . . . ?
C19A O16 C19B C20B 40(3) . . . . ?
C19A C19B C20A C20B -3(5) . . . . ?
O16 C19B C20A C20B -70(5) . . . . ?
O16 C19B C20A C19A -68(3) . . . . ?
C20B C19B C20A C19A 3(5) . . . . ?
C19B C19A C20A C20B 177(6) . . . . ?
O16 C19A C20A C20B -137(5) . . . . ?
C20B C19A C20A C19B -177(6) . . . . ?
O16 C19A C20A C19B 46(2) . . . . ?
C19B C20A C20B C19A 2(3) . . . . ?
C19A C20A C20B C19B -2(3) . . . . ?
C19B C19A C20B C20A -2(5) . . . . ?
O16 C19A C20B C20A 60(6) . . . . ?
O16 C19A C20B C19B 62(3) . . . . ?
C20A C19A C20B C19B 2(5) . . . . ?
C19A C19B C20B C20A 177(6) . . . . ?
O16 C19B C20B C20A 130(5) . . . . ?
C20A C19B C20B C19A -177(6) . . . . ?
O16 C19B C20B C19A -47(2) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H1WA O15 . . 4_575 2.958(8) 0.84(8) 2.19(8) 151(8) no
O1W H1WB O11 . . 4_575 2.682(6) 0.83(7) 1.86(7) 169(6) no
O2W H2WA O4 . . 4_575 2.909(5) 0.75(7) 2.22(7) 154(7) no
O2W H2WB O9 . . 2_656 2.759(5) 0.94(10) 1.85(9) 163(8) no
O3W H3WB O15 . . . 2.714(9) 0.96(9) 1.98(10) 131(7) no
O3W H3WA O8 . . 2_656 2.815(7) 0.62(8) 2.22(8) 164(10) no
N1 H1C O2W . . . 3.038(6) 0.910 2.219 149.5 no
N1 H1D O5 . . . 2.839(5) 0.910 1.986 155.3 no
N1 H1E O13 . . 4_576 2.722(6) 0.910 1.837 163.6 no
N2 H2C O1W . . 2_646 2.910(7) 0.910 2.093 148.9 no
N2 H2D O10 . . 3_667 2.818(6) 0.910 1.942 161.0 no
N2 H2E O3 . . . 2.730(5) 0.910 1.831 169.1 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# 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_140306
_database_code_depnum_ccdc_archive 'CCDC 1540311'
_audit_update_record             
;
2017-03-27 deposited with the CCDC.
2017-05-04 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C48 H124 N6 O30 V10'
_chemical_formula_moiety         'C48 H124 N6 O30 V10'
_chemical_formula_weight         1774.94
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   20.882(2)
_cell_length_b                   18.186(2)
_cell_length_c                   10.2629(12)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.447(4)
_cell_angle_gamma                90.0000
_cell_volume                     3885.7(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17074
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.56
_cell_measurement_temperature    193
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.030
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1848.00
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_T_max  0.964

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      193
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            60685
_diffrn_reflns_av_R_equivalents  0.0860
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.997
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8904
_reflns_number_gt                6608
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0774
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1517
_refine_ls_wR_factor_gt          0.1396
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8904
_refine_ls_number_parameters     424
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0605P)²+6.4133P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.02
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
V V 0.3005 0.5294
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.35034(3) 0.53147(3) 0.34152(6) 0.03183(16) Uani 1 1 d . . . . .
V2 V 0.48981(3) 0.56705(3) 0.26574(6) 0.02930(15) Uani 1 1 d . . . . .
V3 V 0.43177(3) 0.40918(3) 0.23095(6) 0.02969(15) Uani 1 1 d . . . . .
V4 V 0.40214(3) 0.40444(3) 0.52225(6) 0.02904(15) Uani 1 1 d . . . . .
V5 V 0.45669(3) 0.56504(3) 0.56118(6) 0.02692(15) Uani 1 1 d . . . . .
O1 O 0.28194(14) 0.56747(15) 0.3049(3) 0.0426(7) Uani 1 1 d . . . . .
O1W O 0.53438(13) 0.23976(14) 0.5666(3) 0.0367(6) Uani 1 1 d . . . . .
O2 O 0.40514(12) 0.59268(13) 0.2517(2) 0.0315(5) Uani 1 1 d . . . . .
O3 O 0.35844(12) 0.45989(13) 0.2134(2) 0.0326(5) Uani 1 1 d . . . . .
O4 O 0.33454(12) 0.45892(13) 0.4623(2) 0.0329(5) Uani 1 1 d . . . . .
O5 O 0.38220(12) 0.59027(13) 0.4984(2) 0.0327(5) Uani 1 1 d . . . . .
O6 O 0.51935(13) 0.62713(14) 0.1715(2) 0.0362(6) Uani 1 1 d . . . . .
O7 O 0.47767(12) 0.48716(13) 0.1572(2) 0.0319(5) Uani 1 1 d . . . . .
O8 O 0.42665(13) 0.35146(13) 0.1104(2) 0.0352(6) Uani 1 1 d . . . . .
O9 O 0.40721(12) 0.35313(12) 0.3685(2) 0.0304(5) Uani 1 1 d . . . . .
O10 O 0.37197(13) 0.34316(14) 0.6144(2) 0.0363(6) Uani 1 1 d . . . . .
O11 O 0.43034(12) 0.47932(12) 0.6526(2) 0.0293(5) Uani 1 1 d . . . . .
O12 O 0.47393(12) 0.61860(13) 0.6930(2) 0.0321(5) Uani 1 1 d . . . . .
O13 O 0.50286(11) 0.61849(12) 0.4366(2) 0.0275(5) Uani 1 1 d . . . . .
O14 O 0.45427(11) 0.48512(12) 0.4051(2) 0.0282(5) Uani 1 1 d . . . . .
N1 N 0.36594(15) 0.21255(16) 0.3736(3) 0.0327(7) Uani 1 1 d . . . . .
H1D H 0.3942 0.1970 0.4398 0.039 Uiso 1 1 calc R U . . .
H1E H 0.3698 0.1839 0.3019 0.039 Uiso 1 1 calc R U . . .
H1C H 0.3746 0.2601 0.3539 0.039 Uiso 1 1 calc R U . . .
N2 N 0.40391(16) 0.76459(16) 0.6750(3) 0.0356(7) Uani 1 1 d . . . . .
H2E H 0.4263 0.7440 0.7454 0.043 Uiso 1 1 calc R U . . .
H2D H 0.4248 0.7561 0.6020 0.043 Uiso 1 1 calc R U . . .
H2C H 0.4005 0.8139 0.6878 0.043 Uiso 1 1 calc R U . . .
N3 N 0.40747(17) 0.5497(2) 0.9443(4) 0.0482(9) Uani 1 1 d . . . . .
H3E H 0.4331 0.5260 1.0068 0.058 Uiso 1 1 calc R U . . .
H3D H 0.4303 0.5595 0.8743 0.058 Uiso 1 1 calc R U . . .
H3C H 0.3932 0.5926 0.9774 0.058 Uiso 1 1 calc R U . . .
C1 C 0.2995(2) 0.2070(2) 0.4146(4) 0.0459(10) Uani 1 1 d . . . . .
H1A H 0.2960 0.2374 0.4938 0.055 Uiso 1 1 calc R U . . .
H1B H 0.2908 0.1553 0.4378 0.055 Uiso 1 1 calc R U . . .
C2 C 0.2494(3) 0.2318(3) 0.3106(6) 0.0669(14) Uani 1 1 d . . . . .
H2A H 0.2549 0.2033 0.2300 0.080 Uiso 1 1 calc R U . . .
H2B H 0.2065 0.2198 0.3395 0.080 Uiso 1 1 calc R U . . .
C3 C 0.2509(3) 0.3096(3) 0.2788(5) 0.0661(14) Uani 1 1 d . . . . .
H3A H 0.2919 0.3211 0.2410 0.079 Uiso 1 1 calc R U . . .
H3B H 0.2491 0.3387 0.3600 0.079 Uiso 1 1 calc R U . . .
C4 C 0.1937(3) 0.3328(3) 0.1796(6) 0.0699(15) Uani 1 1 d . . . . .
H4A H 0.1956 0.3047 0.0973 0.084 Uiso 1 1 calc R U . . .
H4B H 0.1524 0.3215 0.2165 0.084 Uiso 1 1 calc R U . . .
C5 C 0.1976(3) 0.4127(3) 0.1523(5) 0.0688(15) Uani 1 1 d . . . . .
H5A H 0.2401 0.4237 0.1204 0.083 Uiso 1 1 calc R U . . .
H5B H 0.1944 0.4401 0.2350 0.083 Uiso 1 1 calc R U . . .
C6 C 0.1461(2) 0.4399(3) 0.0531(5) 0.0615(13) Uani 1 1 d . . . . .
H6B H 0.1034 0.4257 0.0810 0.074 Uiso 1 1 calc R U . . .
H6A H 0.1514 0.4160 -0.0321 0.074 Uiso 1 1 calc R U . . .
C7 C 0.1486(3) 0.5229(4) 0.0368(7) 0.0840(18) Uani 1 1 d . . . . .
H7B H 0.1437 0.5468 0.1221 0.101 Uiso 1 1 calc R U . . .
H7A H 0.1911 0.5370 0.0078 0.101 Uiso 1 1 calc R U . . .
C8 C 0.0971(4) 0.5497(4) -0.0606(8) 0.114(3) Uani 1 1 d . . . . .
H8C H 0.1001 0.6033 -0.0686 0.137 Uiso 1 1 calc R U . . .
H8A H 0.1023 0.5269 -0.1456 0.137 Uiso 1 1 calc R U . . .
H8B H 0.0550 0.5366 -0.0313 0.137 Uiso 1 1 calc R U . . .
C9 C 0.3392(2) 0.7318(2) 0.6589(4) 0.0441(10) Uani 1 1 d . . . . .
H9A H 0.3172 0.7402 0.7397 0.053 Uiso 1 1 calc R U . . .
H9B H 0.3434 0.6780 0.6474 0.053 Uiso 1 1 calc R U . . .
C10 C 0.2990(2) 0.7621(3) 0.5461(5) 0.0551(12) Uani 1 1 d . . . . .
H10B H 0.3228 0.7580 0.4668 0.066 Uiso 1 1 calc R U . . .
H10A H 0.2914 0.8151 0.5618 0.066 Uiso 1 1 calc R U . . .
C11 C 0.2355(3) 0.7246(3) 0.5214(5) 0.0686(15) Uani 1 1 d . . . . .
H11B H 0.2439 0.6713 0.5127 0.082 Uiso 1 1 calc R U . . .
H11A H 0.2117 0.7311 0.6003 0.082 Uiso 1 1 calc R U . . .
C12 C 0.1928(3) 0.7472(4) 0.4077(6) 0.0802(18) Uani 1 1 d . . . . .
H12B H 0.2166 0.7414 0.3286 0.096 Uiso 1 1 calc R U . . .
H12A H 0.1835 0.8003 0.4168 0.096 Uiso 1 1 calc R U . . .
C13 C 0.1307(3) 0.7080(4) 0.3849(7) 0.092(2) Uani 1 1 d . . . . .
H13B H 0.1405 0.6550 0.3773 0.110 Uiso 1 1 calc R U . . .
H13A H 0.1074 0.7140 0.4647 0.110 Uiso 1 1 calc R U . . .
C14 C 0.0858(3) 0.7277(4) 0.2726(7) 0.095(2) Uani 1 1 d . . . . .
H14A H 0.0764 0.7808 0.2793 0.114 Uiso 1 1 calc R U . . .
H14B H 0.1087 0.7208 0.1925 0.114 Uiso 1 1 calc R U . . .
C15 C 0.0245(4) 0.6895(7) 0.2526(10) 0.146(4) Uani 1 1 d . . . . .
H15B H 0.0343 0.6365 0.2459 0.175 Uiso 1 1 calc R U . . .
H15A H 0.0022 0.6960 0.3334 0.175 Uiso 1 1 calc R U . . .
C16 C -0.0206(4) 0.7070(6) 0.1459(11) 0.161(5) Uani 1 1 d . . . . .
H16C H -0.0586 0.6756 0.1492 0.193 Uiso 1 1 calc R U . . .
H16A H -0.0333 0.7587 0.1517 0.193 Uiso 1 1 calc R U . . .
H16B H -0.0009 0.6987 0.0635 0.193 Uiso 1 1 calc R U . . .
C17 C 0.3520(2) 0.5025(3) 0.9030(4) 0.0503(11) Uani 1 1 d . . . . .
H17A H 0.3281 0.4912 0.9801 0.060 Uiso 1 1 calc R U . . .
H17B H 0.3680 0.4556 0.8691 0.060 Uiso 1 1 calc R U . . .
C18 C 0.3070(2) 0.5374(3) 0.7996(4) 0.0479(10) Uani 1 1 d . . . . .
H18A H 0.2851 0.5797 0.8377 0.057 Uiso 1 1 calc R U . . .
H18B H 0.3319 0.5562 0.7283 0.057 Uiso 1 1 calc R U . . .
C19 C 0.2578(2) 0.4834(3) 0.7449(5) 0.0522(11) Uani 1 1 d . . . . .
H19A H 0.2337 0.4649 0.8174 0.063 Uiso 1 1 calc R U . . .
H19B H 0.2805 0.4411 0.7091 0.063 Uiso 1 1 calc R U . . .
C20 C 0.2104(2) 0.5127(3) 0.6394(5) 0.0552(12) Uani 1 1 d . . . . .
H20A H 0.1859 0.5534 0.6761 0.066 Uiso 1 1 calc R U . . .
H20B H 0.2343 0.5333 0.5683 0.066 Uiso 1 1 calc R U . . .
C21 C 0.1639(3) 0.4561(3) 0.5829(6) 0.0725(16) Uani 1 1 d . . . . .
H21B H 0.1888 0.4154 0.5473 0.087 Uiso 1 1 calc R U . . .
H21A H 0.1404 0.4356 0.6547 0.087 Uiso 1 1 calc R U . . .
C22 C 0.1159(3) 0.4823(4) 0.4777(6) 0.088(2) Uani 1 1 d . . . . .
H22B H 0.1392 0.5018 0.4047 0.106 Uiso 1 1 calc R U . . .
H22A H 0.0912 0.5234 0.5125 0.106 Uiso 1 1 calc R U . . .
C23 C 0.0691(3) 0.4241(5) 0.4244(8) 0.113(3) Uani 1 1 d . . . . .
H23B H 0.0939 0.3830 0.3899 0.136 Uiso 1 1 calc R U . . .
H23A H 0.0458 0.4046 0.4975 0.136 Uiso 1 1 calc R U . . .
C24 C 0.0208(4) 0.4500(7) 0.3186(9) 0.152(5) Uani 1 1 d . . . . .
H24C H -0.0074 0.4090 0.2900 0.182 Uiso 1 1 calc R U . . .
H24A H -0.0050 0.4897 0.3522 0.182 Uiso 1 1 calc R U . . .
H24B H 0.0431 0.4680 0.2444 0.182 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 O1 1.590(3) . ?
V1 O4 1.857(3) . ?
V1 O3 1.867(3) . ?
V1 O2 1.887(2) . ?
V1 O5 2.003(3) . ?
V1 O14 2.372(2) . ?
V1 V3 3.0700(9) . ?
V1 V5 3.1000(9) . ?
V1 V4 3.1043(9) . ?
V2 O6 1.613(2) . ?
V2 O2 1.823(3) . ?
V2 O7 1.836(2) . ?
V2 O13 1.987(2) . ?
V2 O11 1.994(3) 3_666 ?
V2 O14 2.232(2) . ?
V2 V4 3.0550(9) 3_666 ?
V3 O8 1.620(2) . ?
V3 O3 1.785(3) . ?
V3 O9 1.846(2) . ?
V3 O7 1.901(2) . ?
V3 O12 2.122(3) 3_666 ?
V3 O14 2.279(2) . ?
V3 V5 3.0701(9) 3_666 ?
V3 V4 3.1008(9) . ?
V4 O10 1.621(2) . ?
V4 O4 1.794(3) . ?
V4 O9 1.843(2) . ?
V4 O11 1.967(2) . ?
V4 O13 2.039(2) 3_666 ?
V4 O14 2.233(2) . ?
V4 V2 3.0550(9) 3_666 ?
V5 O12 1.683(2) . ?
V5 O5 1.700(3) . ?
V5 O11 1.922(2) . ?
V5 O13 1.924(2) . ?
V5 O14 2.076(2) 3_666 ?
V5 O14 2.160(2) . ?
V5 V3 3.0700(9) 3_666 ?
O11 V2 1.994(3) 3_666 ?
O12 V3 2.122(3) 3_666 ?
O13 V4 2.039(2) 3_666 ?
O14 V5 2.076(2) 3_666 ?
N1 C1 1.485(5) . ?
N1 H1D 0.9100 . ?
N1 H1E 0.9100 . ?
N1 H1C 0.9100 . ?
N2 C9 1.474(5) . ?
N2 H2E 0.9100 . ?
N2 H2D 0.9100 . ?
N2 H2C 0.9100 . ?
N3 C17 1.476(6) . ?
N3 H3E 0.9100 . ?
N3 H3D 0.9100 . ?
N3 H3C 0.9100 . ?
C1 C2 1.504(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.453(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.565(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.484(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.507(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.521(8) . ?
C6 H6B 0.9900 . ?
C6 H6A 0.9900 . ?
C7 C8 1.493(10) . ?
C7 H7B 0.9900 . ?
C7 H7A 0.9900 . ?
C8 H8C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 C10 1.484(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.494(7) . ?
C10 H10B 0.9900 . ?
C10 H10A 0.9900 . ?
C11 C12 1.471(7) . ?
C11 H11B 0.9900 . ?
C11 H11A 0.9900 . ?
C12 C13 1.482(8) . ?
C12 H12B 0.9900 . ?
C12 H12A 0.9900 . ?
C13 C14 1.473(9) . ?
C13 H13B 0.9900 . ?
C13 H13A 0.9900 . ?
C14 C15 1.455(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.423(12) . ?
C15 H15B 0.9900 . ?
C15 H15A 0.9900 . ?
C16 H16C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C18 1.503(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.498(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.507(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.500(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.494(9) . ?
C21 H21B 0.9900 . ?
C21 H21A 0.9900 . ?
C22 C23 1.512(10) . ?
C22 H22B 0.9900 . ?
C22 H22A 0.9900 . ?
C23 C24 1.500(12) . ?
C23 H23B 0.9900 . ?
C23 H23A 0.9900 . ?
C24 H24C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 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
O1 V1 O4 104.34(13) . . ?
O1 V1 O3 104.44(14) . . ?
O4 V1 O3 90.29(11) . . ?
O1 V1 O2 102.08(13) . . ?
O4 V1 O2 152.97(12) . . ?
O3 V1 O2 88.62(11) . . ?
O1 V1 O5 101.93(13) . . ?
O4 V1 O5 84.72(11) . . ?
O3 V1 O5 153.58(11) . . ?
O2 V1 O5 84.35(11) . . ?
O1 V1 O14 176.01(12) . . ?
O4 V1 O14 76.70(10) . . ?
O3 V1 O14 79.35(10) . . ?
O2 V1 O14 76.56(10) . . ?
O5 V1 O14 74.26(9) . . ?
O1 V1 V3 136.40(11) . . ?
O4 V1 V3 82.19(8) . . ?
O3 V1 V3 31.96(8) . . ?
O2 V1 V3 82.68(8) . . ?
O5 V1 V3 121.66(8) . . ?
O14 V1 V3 47.40(6) . . ?
O1 V1 V5 132.14(11) . . ?
O4 V1 V5 78.98(8) . . ?
O3 V1 V5 123.39(8) . . ?
O2 V1 V5 79.15(8) . . ?
O5 V1 V5 30.21(7) . . ?
O14 V1 V5 44.05(6) . . ?
V3 V1 V5 91.45(2) . . ?
O1 V1 V4 135.47(11) . . ?
O4 V1 V4 31.15(8) . . ?
O3 V1 V4 81.68(8) . . ?
O2 V1 V4 122.31(8) . . ?
O5 V1 V4 80.71(7) . . ?
O14 V1 V4 45.74(6) . . ?
V3 V1 V4 60.29(2) . . ?
V5 V1 V4 61.00(2) . . ?
O6 V2 O2 101.13(13) . . ?
O6 V2 O7 102.32(12) . . ?
O2 V2 O7 93.84(11) . . ?
O6 V2 O13 100.23(11) . . ?
O2 V2 O13 90.87(11) . . ?
O7 V2 O13 155.59(10) . . ?
O6 V2 O11 101.08(12) . 3_666 ?
O2 V2 O11 156.26(10) . 3_666 ?
O7 V2 O11 89.54(10) . 3_666 ?
O13 V2 O11 77.01(10) . 3_666 ?
O6 V2 O14 176.38(12) . . ?
O2 V2 O14 81.54(10) . . ?
O7 V2 O14 79.83(10) . . ?
O13 V2 O14 77.19(9) . . ?
O11 V2 O14 75.94(9) 3_666 . ?
O6 V2 V4 90.94(10) . 3_666 ?
O2 V2 V4 132.14(8) . 3_666 ?
O7 V2 V4 128.75(8) . 3_666 ?
O13 V2 V4 41.28(7) . 3_666 ?
O11 V2 V4 39.21(7) 3_666 3_666 ?
O14 V2 V4 85.45(7) . 3_666 ?
O8 V3 O3 104.64(13) . . ?
O8 V3 O9 102.73(12) . . ?
O3 V3 O9 94.32(11) . . ?
O8 V3 O7 100.66(12) . . ?
O3 V3 O7 91.69(11) . . ?
O9 V3 O7 153.48(11) . . ?
O8 V3 O12 97.53(12) . 3_666 ?
O3 V3 O12 157.59(11) . 3_666 ?
O9 V3 O12 83.81(11) . 3_666 ?
O7 V3 O12 80.90(10) . 3_666 ?
O8 V3 O14 171.61(12) . . ?
O3 V3 O14 83.62(10) . . ?
O9 V3 O14 77.72(9) . . ?
O7 V3 O14 77.32(9) . . ?
O12 V3 O14 74.14(9) 3_666 . ?
O8 V3 V1 138.26(10) . . ?
O3 V3 V1 33.63(8) . . ?
O9 V3 V1 85.57(8) . . ?
O7 V3 V1 85.27(8) . . ?
O12 V3 V1 124.14(7) 3_666 . ?
O14 V3 V1 50.02(6) . . ?
O8 V3 V5 129.15(10) . 3_666 ?
O3 V3 V5 126.15(8) . 3_666 ?
O9 V3 V5 78.09(8) . 3_666 ?
O7 V3 V5 77.52(8) . 3_666 ?
O12 V3 V5 31.62(6) 3_666 3_666 ?
O14 V3 V5 42.54(6) . 3_666 ?
V1 V3 V5 92.56(2) . 3_666 ?
O8 V3 V4 135.40(9) . . ?
O3 V3 V4 82.97(8) . . ?
O9 V3 V4 32.78(7) . . ?
O7 V3 V4 123.29(8) . . ?
O12 V3 V4 83.55(7) 3_666 . ?
O14 V3 V4 45.97(6) . . ?
V1 V3 V4 60.40(2) . . ?
V5 V3 V4 62.07(2) 3_666 . ?
O10 V4 O4 104.41(13) . . ?
O10 V4 O9 101.68(12) . . ?
O4 V4 O9 94.70(11) . . ?
O10 V4 O11 100.86(12) . . ?
O4 V4 O11 92.12(11) . . ?
O9 V4 O11 153.98(11) . . ?
O10 V4 O13 98.88(12) . 3_666 ?
O4 V4 O13 155.64(10) . 3_666 ?
O9 V4 O13 87.38(10) . 3_666 ?
O11 V4 O13 76.44(10) . 3_666 ?
O10 V4 O14 173.70(12) . . ?
O4 V4 O14 81.72(10) . . ?
O9 V4 O14 79.00(9) . . ?
O11 V4 O14 77.19(9) . . ?
O13 V4 O14 74.86(9) 3_666 . ?
O10 V4 V2 90.00(10) . 3_666 ?
O4 V4 V2 131.96(8) . 3_666 ?
O9 V4 V2 127.40(9) . 3_666 ?
O11 V4 V2 39.86(7) . 3_666 ?
O13 V4 V2 40.02(7) 3_666 3_666 ?
O14 V4 V2 84.71(7) . 3_666 ?
O10 V4 V3 134.24(9) . . ?
O4 V4 V3 82.21(8) . . ?
O9 V4 V3 32.83(7) . . ?
O11 V4 V3 124.39(7) . . ?
O13 V4 V3 86.66(7) 3_666 . ?
O14 V4 V3 47.21(6) . . ?
V2 V4 V3 119.37(3) 3_666 . ?
O10 V4 V1 136.67(10) . . ?
O4 V4 V1 32.39(8) . . ?
O9 V4 V1 84.59(8) . . ?
O11 V4 V1 87.89(7) . . ?
O13 V4 V1 124.35(7) 3_666 . ?
O14 V4 V1 49.54(6) . . ?
V2 V4 V1 120.21(2) 3_666 . ?
V3 V4 V1 59.31(2) . . ?
O12 V5 O5 106.31(12) . . ?
O12 V5 O11 97.39(11) . . ?
O5 V5 O11 96.66(12) . . ?
O12 V5 O13 98.91(11) . . ?
O5 V5 O13 95.88(11) . . ?
O11 V5 O13 155.73(10) . . ?
O12 V5 O14 89.28(11) . 3_666 ?
O5 V5 O14 164.40(11) . 3_666 ?
O11 V5 O14 81.31(10) . 3_666 ?
O13 V5 O14 81.03(10) . 3_666 ?
O12 V5 O14 167.52(11) . . ?
O5 V5 O14 86.13(11) . . ?
O11 V5 O14 79.92(9) . . ?
O13 V5 O14 80.29(9) . . ?
O14 V5 O14 78.28(10) 3_666 . ?
O12 V5 V3 41.38(9) . 3_666 ?
O5 V5 V3 147.65(9) . 3_666 ?
O11 V5 V3 90.87(8) . 3_666 ?
O13 V5 V3 89.57(8) . 3_666 ?
O14 V5 V3 47.93(7) 3_666 3_666 ?
O14 V5 V3 126.21(7) . 3_666 ?
O12 V5 V1 142.65(9) . . ?
O5 V5 V1 36.36(8) . . ?
O11 V5 V1 88.81(8) . . ?
O13 V5 V1 89.07(8) . . ?
O14 V5 V1 128.05(7) 3_666 . ?
O14 V5 V1 49.78(7) . . ?
V3 V5 V1 175.95(3) 3_666 . ?
V2 O2 V1 115.56(12) . . ?
V3 O3 V1 114.41(14) . . ?
V4 O4 V1 116.46(13) . . ?
V5 O5 V1 113.44(13) . . ?
V2 O7 V3 113.51(12) . . ?
V4 O9 V3 114.39(12) . . ?
V5 O11 V4 108.15(11) . . ?
V5 O11 V2 106.65(12) . 3_666 ?
V4 O11 V2 100.93(10) . 3_666 ?
V5 O12 V3 107.00(12) . 3_666 ?
V5 O13 V2 107.89(11) . . ?
V5 O13 V4 106.78(11) . 3_666 ?
V2 O13 V4 98.70(10) . 3_666 ?
V5 O14 V5 101.72(10) 3_666 . ?
V5 O14 V2 93.56(9) 3_666 . ?
V5 O14 V2 92.08(9) . . ?
V5 O14 V4 95.13(9) 3_666 . ?
V5 O14 V4 91.57(9) . . ?
V2 O14 V4 169.70(13) . . ?
V5 O14 V3 89.53(9) 3_666 . ?
V5 O14 V3 168.74(12) . . ?
V2 O14 V3 87.72(8) . . ?
V4 O14 V3 86.82(8) . . ?
V5 O14 V1 172.11(12) 3_666 . ?
V5 O14 V1 86.17(8) . . ?
V2 O14 V1 85.92(8) . . ?
V4 O14 V1 84.71(8) . . ?
V3 O14 V1 82.58(8) . . ?
C1 N1 H1D 109.5 . . ?
C1 N1 H1E 109.5 . . ?
H1D N1 H1E 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1D N1 H1C 109.5 . . ?
H1E N1 H1C 109.5 . . ?
C9 N2 H2E 109.5 . . ?
C9 N2 H2D 109.5 . . ?
H2E N2 H2D 109.5 . . ?
C9 N2 H2C 109.5 . . ?
H2E N2 H2C 109.5 . . ?
H2D N2 H2C 109.5 . . ?
C17 N3 H3E 109.5 . . ?
C17 N3 H3D 109.5 . . ?
H3E N3 H3D 109.5 . . ?
C17 N3 H3C 109.5 . . ?
H3E N3 H3C 109.5 . . ?
H3D N3 H3C 109.5 . . ?
N1 C1 C2 113.1(4) . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C3 C2 C1 115.2(5) . . ?
C3 C2 H2A 108.5 . . ?
C1 C2 H2A 108.5 . . ?
C3 C2 H2B 108.5 . . ?
C1 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C2 C3 C4 112.4(5) . . ?
C2 C3 H3A 109.1 . . ?
C4 C3 H3A 109.1 . . ?
C2 C3 H3B 109.1 . . ?
C4 C3 H3B 109.1 . . ?
H3A C3 H3B 107.9 . . ?
C5 C4 C3 109.6(5) . . ?
C5 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C4 C5 C6 113.7(5) . . ?
C4 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
C4 C5 H5B 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C5 C6 C7 111.7(5) . . ?
C5 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
H6B C6 H6A 107.9 . . ?
C8 C7 C6 111.6(6) . . ?
C8 C7 H7B 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7A 109.3 . . ?
H7B C7 H7A 108.0 . . ?
C7 C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
H8C C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8C C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C9 C10 113.3(3) . . ?
N2 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N2 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
C9 C10 C11 113.8(4) . . ?
C9 C10 H10B 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C9 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
H10B C10 H10A 107.7 . . ?
C12 C11 C10 118.9(5) . . ?
C12 C11 H11B 107.6 . . ?
C10 C11 H11B 107.6 . . ?
C12 C11 H11A 107.6 . . ?
C10 C11 H11A 107.6 . . ?
H11B C11 H11A 107.0 . . ?
C11 C12 C13 117.4(5) . . ?
C11 C12 H12B 107.9 . . ?
C13 C12 H12B 107.9 . . ?
C11 C12 H12A 107.9 . . ?
C13 C12 H12A 107.9 . . ?
H12B C12 H12A 107.2 . . ?
C14 C13 C12 120.2(6) . . ?
C14 C13 H13B 107.3 . . ?
C12 C13 H13B 107.3 . . ?
C14 C13 H13A 107.3 . . ?
C12 C13 H13A 107.3 . . ?
H13B C13 H13A 106.9 . . ?
C15 C14 C13 119.7(7) . . ?
C15 C14 H14A 107.4 . . ?
C13 C14 H14A 107.4 . . ?
C15 C14 H14B 107.4 . . ?
C13 C14 H14B 107.4 . . ?
H14A C14 H14B 106.9 . . ?
C16 C15 C14 121.6(10) . . ?
C16 C15 H15B 106.9 . . ?
C14 C15 H15B 106.9 . . ?
C16 C15 H15A 106.9 . . ?
C14 C15 H15A 106.9 . . ?
H15B C15 H15A 106.7 . . ?
C15 C16 H16C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
H16C C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16C C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C17 C18 113.1(4) . . ?
N3 C17 H17A 109.0 . . ?
C18 C17 H17A 109.0 . . ?
N3 C17 H17B 109.0 . . ?
C18 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
C19 C18 C17 111.2(4) . . ?
C19 C18 H18A 109.4 . . ?
C17 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C18 C19 C20 115.5(4) . . ?
C18 C19 H19A 108.4 . . ?
C20 C19 H19A 108.4 . . ?
C18 C19 H19B 108.4 . . ?
C20 C19 H19B 108.4 . . ?
H19A C19 H19B 107.5 . . ?
C21 C20 C19 113.9(5) . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C22 C21 C20 116.1(6) . . ?
C22 C21 H21B 108.3 . . ?
C20 C21 H21B 108.3 . . ?
C22 C21 H21A 108.3 . . ?
C20 C21 H21A 108.3 . . ?
H21B C21 H21A 107.4 . . ?
C21 C22 C23 114.6(7) . . ?
C21 C22 H22B 108.6 . . ?
C23 C22 H22B 108.6 . . ?
C21 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
H22B C22 H22A 107.6 . . ?
C24 C23 C22 114.9(9) . . ?
C24 C23 H23B 108.5 . . ?
C22 C23 H23B 108.5 . . ?
C24 C23 H23A 108.5 . . ?
C22 C23 H23A 108.5 . . ?
H23B C23 H23A 107.5 . . ?
C23 C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
H24C C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24C C24 H24B 109.5 . . ?
H24A C24 H24B 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
O6 V2 O2 V1 176.60(14) . . . . ?
O7 V2 O2 V1 73.23(15) . . . . ?
O13 V2 O2 V1 -82.80(14) . . . . ?
O11 V2 O2 V1 -24.4(3) 3_666 . . . ?
O14 V2 O2 V1 -5.89(13) . . . . ?
V4 V2 O2 V1 -81.83(15) 3_666 . . . ?
O1 V1 O2 V2 -178.21(15) . . . . ?
O4 V1 O2 V2 14.2(3) . . . . ?
O3 V1 O2 V2 -73.74(15) . . . . ?
O5 V1 O2 V2 80.76(14) . . . . ?
O14 V1 O2 V2 5.63(12) . . . . ?
V3 V1 O2 V2 -42.23(12) . . . . ?
V5 V1 O2 V2 50.67(12) . . . . ?
V4 V1 O2 V2 5.51(17) . . . . ?
O8 V3 O3 V1 179.68(13) . . . . ?
O9 V3 O3 V1 75.31(14) . . . . ?
O7 V3 O3 V1 -78.84(14) . . . . ?
O12 V3 O3 V1 -8.9(4) 3_666 . . . ?
O14 V3 O3 V1 -1.80(13) . . . . ?
V5 V3 O3 V1 -3.09(18) 3_666 . . . ?
V4 V3 O3 V1 44.50(11) . . . . ?
O1 V1 O3 V3 -179.55(15) . . . . ?
O4 V1 O3 V3 -74.65(15) . . . . ?
O2 V1 O3 V3 78.34(14) . . . . ?
O5 V1 O3 V3 4.0(3) . . . . ?
O14 V1 O3 V3 1.75(12) . . . . ?
V5 V1 O3 V3 2.31(17) . . . . ?
V4 V1 O3 V3 -44.61(11) . . . . ?
O10 V4 O4 V1 -175.52(14) . . . . ?
O9 V4 O4 V1 -72.17(15) . . . . ?
O11 V4 O4 V1 82.70(14) . . . . ?
O13 V4 O4 V1 21.9(3) 3_666 . . . ?
O14 V4 O4 V1 5.97(13) . . . . ?
V2 V4 O4 V1 81.12(16) 3_666 . . . ?
V3 V4 O4 V1 -41.74(12) . . . . ?
O1 V1 O4 V4 178.26(15) . . . . ?
O3 V1 O4 V4 73.27(15) . . . . ?
O2 V1 O4 V4 -14.3(3) . . . . ?
O5 V1 O4 V4 -80.75(15) . . . . ?
O14 V1 O4 V4 -5.71(12) . . . . ?
V3 V1 O4 V4 42.26(12) . . . . ?
V5 V1 O4 V4 -50.77(12) . . . . ?
O12 V5 O5 V1 -178.55(12) . . . . ?
O11 V5 O5 V1 -78.82(14) . . . . ?
O13 V5 O5 V1 80.36(14) . . . . ?
O14 V5 O5 V1 2.7(5) 3_666 . . . ?
O14 V5 O5 V1 0.55(13) . . . . ?
V3 V5 O5 V1 178.89(5) 3_666 . . . ?
O6 V2 O7 V3 -171.79(14) . . . . ?
O2 V2 O7 V3 -69.51(14) . . . . ?
O13 V2 O7 V3 31.1(3) . . . . ?
O11 V2 O7 V3 86.96(14) 3_666 . . . ?
O14 V2 O7 V3 11.17(13) . . . . ?
V4 V2 O7 V3 86.85(14) 3_666 . . . ?
O10 V4 O9 V3 173.56(15) . . . . ?
O4 V4 O9 V3 67.78(15) . . . . ?
O11 V4 O9 V3 -36.9(3) . . . . ?
O13 V4 O9 V3 -87.90(14) 3_666 . . . ?
O14 V4 O9 V3 -12.83(13) . . . . ?
V2 V4 O9 V3 -87.35(14) 3_666 . . . ?
V1 V4 O9 V3 36.97(12) . . . . ?
O8 V3 O9 V4 -175.96(15) . . . . ?
O3 V3 O9 V4 -69.89(15) . . . . ?
O7 V3 O9 V4 32.7(3) . . . . ?
O12 V3 O9 V4 87.69(14) 3_666 . . . ?
O14 V3 O9 V4 12.62(13) . . . . ?
V1 V3 O9 V4 -37.39(12) . . . . ?
V5 V3 O9 V4 56.17(12) 3_666 . . . ?
O5 V5 O12 V3 -177.93(11) . . . 3_666 ?
O11 V5 O12 V3 82.87(12) . . . 3_666 ?
O13 V5 O12 V3 -79.07(12) . . . 3_666 ?
O14 V5 O12 V3 1.73(11) 3_666 . . 3_666 ?
O14 V5 O12 V3 6.2(6) . . . 3_666 ?
V1 V5 O12 V3 -179.35(5) . . . 3_666 ?
N1 C1 C2 C3 -66.5(6) . . . . ?
C1 C2 C3 C4 -174.7(4) . . . . ?
C2 C3 C4 C5 179.4(5) . . . . ?
C3 C4 C5 C6 177.5(4) . . . . ?
C4 C5 C6 C7 175.3(5) . . . . ?
C5 C6 C7 C8 -179.4(6) . . . . ?
N2 C9 C10 C11 174.7(4) . . . . ?
C9 C10 C11 C12 -176.7(5) . . . . ?
C10 C11 C12 C13 179.1(6) . . . . ?
C11 C12 C13 C14 -179.7(7) . . . . ?
C12 C13 C14 C15 -179.0(8) . . . . ?
C13 C14 C15 C16 179.6(10) . . . . ?
N3 C17 C18 C19 170.5(4) . . . . ?
C17 C18 C19 C20 -179.6(4) . . . . ?
C18 C19 C20 C21 177.3(4) . . . . ?
C19 C20 C21 C22 -179.9(5) . . . . ?
C20 C21 C22 C23 -179.1(5) . . . . ?
C21 C22 C23 C24 -179.9(6) . . . . ?

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1D O6 . . 2_645 2.922(4) 0.910 2.549 105.1 no
N1 H1D O8 . . 4_566 2.897(4) 0.910 2.029 159.0 no
N1 H1E O6 . . 2_645 2.922(4) 0.910 2.531 106.5 no
N1 H1E O10 . . 4_565 2.858(4) 0.910 1.990 159.0 no
N1 H1C O9 . . . 2.700(4) 0.910 1.825 160.5 no
N2 H2E O1W . . 2_656 2.892(4) 0.910 2.039 155.6 no
N2 H2E O12 . . . 3.030(4) 0.910 2.561 112.6 no
N2 H2D O1W . . 3_666 2.884(4) 0.910 1.988 167.5 no
N2 H2C O2 . . 4_576 2.712(4) 0.910 1.821 165.6 no
N3 H3E O7 . . 1_556 2.778(4) 0.910 1.878 169.5 no
N3 H3D O7 . . 3_666 2.770(4) 0.910 2.148 124.8 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


