# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1580657'
_audit_update_record             
;
2017-10-18 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H36 F3 N4 O21 V7'
_chemical_formula_weight         1034.07

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'
F F 0.0171 0.0103 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2527(5)
_cell_length_b                   11.6167(4)
_cell_length_c                   13.1053(7)
_cell_angle_alpha                80.753(4)
_cell_angle_beta                 85.342(4)
_cell_angle_gamma                82.676(4)
_cell_volume                     1673.83(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6067
_cell_measurement_theta_min      3.5190
_cell_measurement_theta_max      29.4560

_exptl_crystal_description       
;
'Fri Mar 11 09:31:45 2016'
;
_exptl_crystal_colour            darkblue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    1.974
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.22556
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
'Fri Mar 11 09:31:45 2016'
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            14045
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.049
_diffrn_reflns_theta_max         29.657
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7857
_reflns_number_gt                6483
_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       
;
'Fri Mar 11 09:31:45 2016'
;
_computing_cell_refinement       
;
'Fri Mar 11 09:31:45 2016'
;
_computing_data_reduction        
;
'Fri Mar 11 09:31:45 2016'
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0482P)²+0.4770P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7857
_refine_ls_number_parameters     508
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1080
_refine_ls_wR_factor_gt          0.0951
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V2 V 0.23800(4) 0.46869(4) 0.10619(4) 0.00760(12) Uani 1 1 d . . . . .
V4 V 0.35582(4) 0.71934(4) 0.00638(4) 0.00748(12) Uani 1 1 d . . . . .
V1 V 0.26468(4) 0.51867(4) -0.13506(4) 0.00788(12) Uani 1 1 d . . . . .
V5 V 0.48791(4) 0.65552(4) -0.19293(4) 0.00756(12) Uani 1 1 d . . . . .
V3 V 0.36895(4) 0.26960(4) -0.01128(4) 0.00821(12) Uani 1 1 d . . . . .
V6 V 0.49749(4) 0.37082(4) -0.23292(4) 0.00872(12) Uani 1 1 d . . . . .
V7 V 0.24582(5) 0.27879(4) -0.25316(4) 0.01198(12) Uani 1 1 d . . . . .
F1 F 0.38776(15) 0.45420(13) -0.01007(13) 0.0086(3) Uani 1 1 d . . . . .
O4 O 0.52441(18) 0.28786(17) -0.10598(16) 0.0087(4) Uani 1 1 d . . . . .
O17 O 0.42696(18) 0.51706(17) -0.22321(16) 0.0095(4) Uani 1 1 d . . . . .
O14 O 0.32807(18) 0.66069(16) -0.11621(16) 0.0088(4) Uani 1 1 d . . . . .
O16 O 0.49457(18) 0.25497(16) 0.08458(16) 0.0085(4) Uani 1 1 d . . . . .
O18 O 0.29309(18) 0.34946(16) -0.13488(16) 0.0094(4) Uani 1 1 d . . . . .
O11 O 0.16237(18) 0.51548(16) -0.02841(16) 0.0086(4) Uani 1 1 d . . . . .
O6 O 0.36262(18) 0.40493(16) 0.19978(16) 0.0094(4) Uani 1 1 d . . . . .
F2 F 0.19581(18) 0.33823(16) -0.38128(16) 0.0227(4) Uani 1 1 d . . . . .
O2 O 0.12114(18) 0.46742(17) 0.18484(17) 0.0123(4) Uani 1 1 d . . . . .
F3 F 0.08452(17) 0.31127(17) -0.19778(16) 0.0226(5) Uani 1 1 d . . . . .
O5 O 0.28960(18) 0.85071(17) -0.00140(17) 0.0113(4) Uani 1 1 d . . . . .
O12 O 0.25071(18) 0.30453(16) 0.07631(16) 0.0087(4) Uani 1 1 d . . . . .
O13 O 0.26548(18) 0.63211(16) 0.08934(16) 0.0087(4) Uani 1 1 d . . . . .
O8 O 0.62468(19) 0.38002(18) -0.29570(17) 0.0135(5) Uani 1 1 d . . . . .
O15 O 0.41484(19) 0.30158(18) -0.30455(17) 0.0131(5) Uani 1 1 d . . . . .
O1 O 0.18316(19) 0.55877(17) -0.23184(16) 0.0121(4) Uani 1 1 d . . . . .
N3 N 0.2249(3) 0.3527(2) 0.3893(2) 0.0141(6) Uani 1 1 d . . . . .
N1 N 0.1205(3) 0.7225(2) 0.2799(2) 0.0150(6) Uani 1 1 d . . . . .
O2W O 0.0066(2) 0.50912(19) 0.62081(18) 0.0177(5) Uani 1 1 d . . . . .
O1W O 0.1165(2) 0.6921(2) 0.4911(2) 0.0293(6) Uani 1 1 d . . . . .
O3 O 0.36084(19) 0.13423(17) -0.01913(17) 0.0129(5) Uani 1 1 d . . . . .
O4W O 0.4186(2) 0.3809(2) 0.4936(2) 0.0279(6) Uani 1 1 d . . . . .
O3W O 0.3395(2) 0.6012(2) 0.5579(2) 0.0296(6) Uani 1 1 d . . . . .
O9 O 0.2591(2) 0.13854(19) -0.2398(2) 0.0275(6) Uani 1 1 d . . . . .
C29 C -0.0048(3) 1.1799(3) 0.0151(3) 0.0156(7) Uani 1 1 d . . . . .
H29A H 0.0515 1.1386 -0.0304 0.019 Uiso 1 1 calc R U . . .
H29B H -0.0845 1.1819 -0.0088 0.019 Uiso 1 1 calc R U . . .
C30 C 0.4123(3) -0.0663(3) 0.3949(3) 0.0177(7) Uani 1 1 d . . . . .
H30 H 0.4657 -0.1341 0.3935 0.021 Uiso 1 1 calc R U . . .
C31 C 0.2843(3) 0.0653(3) 0.4909(3) 0.0178(7) Uani 1 1 d . . . . .
H31 H 0.2524 0.0861 0.5540 0.021 Uiso 1 1 calc R U . . .
C32 C 0.3019(3) 0.1056(3) 0.3049(2) 0.0126(6) Uani 1 1 d . . . . .
H32 H 0.2805 0.1527 0.2433 0.015 Uiso 1 1 calc R U . . .
C33 C 0.3828(3) 0.0043(3) 0.3029(3) 0.0132(6) Uani 1 1 d . . . . .
N4 N 0.5474(3) 0.0203(2) 0.1649(2) 0.0152(6) Uani 1 1 d . . . . .
C35 C 0.0808(3) 1.0120(3) 0.1419(3) 0.0131(6) Uani 1 1 d . . . . .
H35 H 0.1343 0.9905 0.0884 0.016 Uiso 1 1 calc R U . . .
C36 C 0.1750(3) 0.8357(2) 0.2555(3) 0.0148(7) Uani 1 1 d . . . . .
H36A H 0.2280 0.8338 0.1934 0.018 Uiso 1 1 calc R U . . .
H36B H 0.2234 0.8422 0.3118 0.018 Uiso 1 1 calc R U . . .
C37 C 0.4333(3) -0.0297(3) 0.2000(3) 0.0175(7) Uani 1 1 d . . . . .
H37A H 0.4474 -0.1146 0.2063 0.021 Uiso 1 1 calc R U . . .
H37B H 0.3750 -0.0021 0.1483 0.021 Uiso 1 1 calc R U . . .
C38 C -0.0785(3) 1.1449(3) 0.2041(3) 0.0223(8) Uani 1 1 d . . . . .
H38 H -0.1337 1.2117 0.1925 0.027 Uiso 1 1 calc R U . . .
C39 C -0.0746(3) 1.0783(3) 0.3025(3) 0.0253(8) Uani 1 1 d . . . . .
H39 H -0.1263 1.1015 0.3565 0.030 Uiso 1 1 calc R U . . .
C40 C 0.0067(3) 0.9771(3) 0.3201(3) 0.0205(7) Uani 1 1 d . . . . .
H40 H 0.0093 0.9325 0.3857 0.025 Uiso 1 1 calc R U . . .
C41 C 0.2531(3) 0.1361(3) 0.3997(3) 0.0150(7) Uani 1 1 d . . . . .
C42 C 0.1644(3) 0.2444(3) 0.4019(3) 0.0188(7) Uani 1 1 d . . . . .
H42A H 0.1104 0.2506 0.3467 0.023 Uiso 1 1 calc R U . . .
H42B H 0.1168 0.2373 0.4672 0.023 Uiso 1 1 calc R U . . .
C43 C 0.0837(3) 0.9431(3) 0.2391(3) 0.0140(7) Uani 1 1 d . . . . .
C44 C -0.0009(3) 1.1126(3) 0.1232(3) 0.0148(7) Uani 1 1 d . . . . .
C30B C 0.3633(3) -0.0371(3) 0.4889(3) 0.0207(7) Uani 1 1 d . . . . .
H30B H 0.3829 -0.0855 0.5503 0.025 Uiso 1 1 calc R U . . .
N2 N 0.0247(3) 1.3026(2) 0.0072(3) 0.0127(6) Uani 1 1 d . . . . .
O7 O 0.47017(19) 0.75103(17) -0.29444(17) 0.0133(5) Uani 1 1 d . . . . .
H20N H 0.599(3) 0.011(3) 0.208(3) 0.003(8) Uiso 1 1 d . . . . .
H11N H 0.278(4) 0.350(4) 0.436(4) 0.034(12) Uiso 1 1 d . . . . .
H10N H 0.264(4) 0.366(4) 0.334(4) 0.035(12) Uiso 1 1 d . . . . .
H12N H 0.172(4) 0.412(4) 0.401(3) 0.036(12) Uiso 1 1 d . . . . .
H5N H 0.103(4) 0.706(3) 0.361(4) 0.035(11) Uiso 1 1 d . . . . .
H4N H 0.051(4) 0.730(3) 0.247(3) 0.026(11) Uiso 1 1 d . . . . .
H8N H 0.536(4) 0.103(4) 0.146(4) 0.041(12) Uiso 1 1 d . . . . .
H22N H 0.037(3) 1.326(3) -0.048(3) 0.001(9) Uiso 1 1 d . . . . .
H21N H -0.039(3) 1.359(3) 0.030(3) 0.012(8) Uiso 1 1 d . . . . .
H23N H 0.074(4) 1.305(3) 0.033(3) 0.013(11) Uiso 1 1 d . . . . .
H30N H 0.584(3) -0.013(3) 0.115(3) 0.017(9) Uiso 1 1 d . . . . .
H31N H 0.166(4) 0.670(3) 0.259(3) 0.024(11) Uiso 1 1 d . . . . .


_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
V2 O2 1.604(2) . ?
V2 O6 1.934(2) . ?
V2 O13 1.9370(19) . ?
V2 O11 1.987(2) . ?
V2 O12 1.9930(18) . ?
V2 F1 2.1870(16) . ?
V2 V1 3.1183(7) . ?
V4 O5 1.602(2) . ?
V4 O13 1.7238(19) . ?
V4 O14 1.905(2) . ?
V4 O4 1.936(2) 2_665 ?
V4 O16 2.008(2) 2_665 ?
V4 V5 3.0483(7) . ?
V1 O1 1.599(2) . ?
V1 O11 1.736(2) . ?
V1 O14 1.9368(18) . ?
V1 O18 1.9505(19) . ?
V1 O17 2.080(2) . ?
V1 F1 2.2072(18) . ?
V1 V5 3.1199(7) . ?
V5 O7 1.598(2) . ?
V5 O6 1.739(2) 2_665 ?
V5 O16 1.926(2) 2_665 ?
V5 O17 1.9353(18) . ?
V5 O14 1.987(2) . ?
V3 O3 1.6069(19) . ?
V3 O12 1.737(2) . ?
V3 O18 1.937(2) . ?
V3 O16 1.940(2) . ?
V3 O4 2.074(2) . ?
V3 F1 2.1842(15) . ?
V6 O8 1.599(2) . ?
V6 O15 1.723(2) . ?
V6 O17 1.800(2) . ?
V6 O4 1.811(2) . ?
V7 O9 1.599(2) . ?
V7 F2 1.815(2) . ?
V7 F3 1.9139(19) . ?
V7 O15 2.001(2) . ?
V7 O18 2.003(2) . ?
O4 V4 1.936(2) 2_665 ?
O16 V5 1.926(2) 2_665 ?
O16 V4 2.008(2) 2_665 ?
O6 V5 1.739(2) 2_665 ?
N3 C42 1.486(4) . ?
N3 H11N 0.88(5) . ?
N3 H10N 0.82(5) . ?
N3 H12N 0.88(5) . ?
N1 C36 1.498(4) . ?
N1 H5N 1.05(4) . ?
N1 H4N 0.92(4) . ?
N1 H31N 0.81(4) . ?
C29 N2 1.490(4) . ?
C29 C44 1.505(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C30B 1.382(5) . ?
C30 C33 1.383(5) . ?
C30 H30 0.9300 . ?
C31 C41 1.380(5) . ?
C31 C30B 1.394(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.396(4) . ?
C32 C41 1.398(4) . ?
C32 H32 0.9300 . ?
C33 C37 1.513(4) . ?
N4 C37 1.485(4) . ?
N4 H20N 0.83(4) . ?
N4 H8N 0.95(5) . ?
N4 H30N 0.87(4) . ?
C35 C43 1.392(5) . ?
C35 C44 1.393(4) . ?
C35 H35 0.9300 . ?
C36 C43 1.511(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C44 1.385(4) . ?
C38 C39 1.394(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.395(5) . ?
C39 H39 0.9300 . ?
C40 C43 1.390(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.506(5) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C30B H30B 0.9300 . ?
N2 H22N 0.74(4) . ?
N2 H21N 0.97(4) . ?
N2 H23N 0.68(4) . ?

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
O2 V2 O6 100.90(10) . . ?
O2 V2 O13 101.45(9) . . ?
O6 V2 O13 98.09(9) . . ?
O2 V2 O11 100.59(10) . . ?
O6 V2 O11 157.46(9) . . ?
O13 V2 O11 84.22(8) . . ?
O2 V2 O12 99.10(9) . . ?
O6 V2 O12 83.76(8) . . ?
O13 V2 O12 158.60(8) . . ?
O11 V2 O12 86.20(8) . . ?
O2 V2 F1 172.80(8) . . ?
O6 V2 F1 82.22(8) . . ?
O13 V2 F1 84.42(7) . . ?
O11 V2 F1 75.67(7) . . ?
O12 V2 F1 74.67(7) . . ?
O2 V2 V1 131.20(8) . . ?
O6 V2 V1 127.24(6) . . ?
O13 V2 V1 81.25(6) . . ?
O11 V2 V1 30.67(6) . . ?
O12 V2 V1 80.76(6) . . ?
F1 V2 V1 45.06(5) . . ?
O5 V4 O13 106.31(10) . . ?
O5 V4 O14 107.59(10) . . ?
O13 V4 O14 96.34(9) . . ?
O5 V4 O4 104.25(10) . 2_665 ?
O13 V4 O4 94.21(9) . 2_665 ?
O14 V4 O4 141.94(9) . 2_665 ?
O5 V4 O16 101.06(9) . 2_665 ?
O13 V4 O16 152.59(9) . 2_665 ?
O14 V4 O16 76.52(8) . 2_665 ?
O4 V4 O16 77.40(9) 2_665 2_665 ?
O5 V4 V5 115.41(8) . . ?
O13 V4 V5 125.52(6) . . ?
O14 V4 V5 39.41(6) . . ?
O4 V4 V5 107.11(6) 2_665 . ?
O16 V4 V5 38.24(5) 2_665 . ?
O1 V1 O11 103.99(11) . . ?
O1 V1 O14 104.19(10) . . ?
O11 V1 O14 96.07(8) . . ?
O1 V1 O18 101.00(10) . . ?
O11 V1 O18 96.96(9) . . ?
O14 V1 O18 147.80(9) . . ?
O1 V1 O17 95.05(10) . . ?
O11 V1 O17 160.56(9) . . ?
O14 V1 O17 75.16(8) . . ?
O18 V1 O17 82.99(8) . . ?
O1 V1 F1 175.04(9) . . ?
O11 V1 F1 80.20(8) . . ?
O14 V1 F1 77.75(8) . . ?
O18 V1 F1 75.66(7) . . ?
O17 V1 F1 80.97(7) . . ?
O1 V1 V2 139.73(8) . . ?
O11 V1 V2 35.73(7) . . ?
O14 V1 V2 85.39(6) . . ?
O18 V1 V2 88.24(6) . . ?
O17 V1 V2 125.10(6) . . ?
F1 V1 V2 44.53(4) . . ?
O1 V1 V5 104.17(7) . . ?
O11 V1 V5 130.80(6) . . ?
O14 V1 V5 37.89(6) . . ?
O18 V1 V5 116.00(6) . . ?
O17 V1 V5 37.37(5) . . ?
F1 V1 V5 74.45(4) . . ?
V2 V1 V5 106.604(19) . . ?
O7 V5 O6 106.43(11) . 2_665 ?
O7 V5 O16 104.81(10) . 2_665 ?
O6 V5 O16 95.20(9) 2_665 2_665 ?
O7 V5 O17 105.42(10) . . ?
O6 V5 O17 94.31(9) 2_665 . ?
O16 V5 O17 144.16(9) 2_665 . ?
O7 V5 O14 105.03(10) . . ?
O6 V5 O14 148.54(10) 2_665 . ?
O16 V5 O14 76.57(8) 2_665 . ?
O17 V5 O14 77.38(8) . . ?
O7 V5 V4 116.32(8) . . ?
O6 V5 V4 123.17(7) 2_665 . ?
O16 V5 V4 40.19(6) 2_665 . ?
O17 V5 V4 107.66(6) . . ?
O14 V5 V4 37.50(6) . . ?
O7 V5 V1 111.81(8) . . ?
O6 V5 V1 126.58(7) 2_665 . ?
O16 V5 V1 109.02(6) 2_665 . ?
O17 V5 V1 40.71(6) . . ?
O14 V5 V1 36.78(5) . . ?
V4 V5 V1 69.060(16) . . ?
O3 V3 O12 103.82(10) . . ?
O3 V3 O18 101.88(10) . . ?
O12 V3 O18 96.62(9) . . ?
O3 V3 O16 101.25(10) . . ?
O12 V3 O16 96.12(9) . . ?
O18 V3 O16 150.01(8) . . ?
O3 V3 O4 97.13(9) . . ?
O12 V3 O4 158.68(8) . . ?
O18 V3 O4 82.66(8) . . ?
O16 V3 O4 75.75(8) . . ?
O3 V3 F1 176.18(9) . . ?
O12 V3 F1 79.85(7) . . ?
O18 V3 F1 76.47(7) . . ?
O16 V3 F1 79.22(7) . . ?
O4 V3 F1 79.27(7) . . ?
O8 V6 O15 106.03(10) . . ?
O8 V6 O17 108.52(10) . . ?
O15 V6 O17 110.57(10) . . ?
O8 V6 O4 107.71(11) . . ?
O15 V6 O4 112.69(10) . . ?
O17 V6 O4 111.07(9) . . ?
O9 V7 F2 108.94(12) . . ?
O9 V7 F3 100.76(11) . . ?
F2 V7 F3 88.86(9) . . ?
O9 V7 O15 98.12(11) . . ?
F2 V7 O15 89.73(9) . . ?
F3 V7 O15 160.47(8) . . ?
O9 V7 O18 116.66(12) . . ?
F2 V7 O18 134.31(9) . . ?
F3 V7 O18 85.55(8) . . ?
O15 V7 O18 81.55(8) . . ?
V3 F1 V2 91.46(6) . . ?
V3 F1 V1 93.99(6) . . ?
V2 F1 V1 90.41(6) . . ?
V6 O4 V4 135.04(11) . 2_665 ?
V6 O4 V3 113.38(10) . . ?
V4 O4 V3 102.19(9) 2_665 . ?
V6 O17 V5 132.35(12) . . ?
V6 O17 V1 112.83(9) . . ?
V5 O17 V1 101.92(9) . . ?
V4 O14 V1 131.05(11) . . ?
V4 O14 V5 103.09(9) . . ?
V1 O14 V5 105.33(9) . . ?
V5 O16 V3 130.43(11) 2_665 . ?
V5 O16 V4 101.57(9) 2_665 2_665 ?
V3 O16 V4 104.52(10) . 2_665 ?
V3 O18 V1 111.39(10) . . ?
V3 O18 V7 128.01(10) . . ?
V1 O18 V7 120.59(11) . . ?
V1 O11 V2 113.60(11) . . ?
V5 O6 V2 138.35(12) 2_665 . ?
V3 O12 V2 113.93(10) . . ?
V4 O13 V2 134.76(11) . . ?
V6 O15 V7 118.08(11) . . ?
C42 N3 H11N 113(3) . . ?
C42 N3 H10N 114(3) . . ?
H11N N3 H10N 104(4) . . ?
C42 N3 H12N 109(3) . . ?
H11N N3 H12N 103(4) . . ?
H10N N3 H12N 113(4) . . ?
C36 N1 H5N 107(2) . . ?
C36 N1 H4N 110(2) . . ?
H5N N1 H4N 110(3) . . ?
C36 N1 H31N 110(3) . . ?
H5N N1 H31N 112(4) . . ?
H4N N1 H31N 108(4) . . ?
N2 C29 C44 113.6(3) . . ?
N2 C29 H29A 108.8 . . ?
C44 C29 H29A 108.8 . . ?
N2 C29 H29B 108.8 . . ?
C44 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C30B C30 C33 120.8(3) . . ?
C30B C30 H30 119.6 . . ?
C33 C30 H30 119.6 . . ?
C41 C31 C30B 120.4(3) . . ?
C41 C31 H31 119.8 . . ?
C30B C31 H31 119.8 . . ?
C33 C32 C41 119.8(3) . . ?
C33 C32 H32 120.1 . . ?
C41 C32 H32 120.1 . . ?
C30 C33 C32 119.7(3) . . ?
C30 C33 C37 120.7(3) . . ?
C32 C33 C37 119.6(3) . . ?
C37 N4 H20N 116(2) . . ?
C37 N4 H8N 112(3) . . ?
H20N N4 H8N 103(3) . . ?
C37 N4 H30N 111(2) . . ?
H20N N4 H30N 103(3) . . ?
H8N N4 H30N 110(4) . . ?
C43 C35 C44 121.2(3) . . ?
C43 C35 H35 119.4 . . ?
C44 C35 H35 119.4 . . ?
N1 C36 C43 113.7(3) . . ?
N1 C36 H36A 108.8 . . ?
C43 C36 H36A 108.8 . . ?
N1 C36 H36B 108.8 . . ?
C43 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
N4 C37 C33 111.9(3) . . ?
N4 C37 H37A 109.2 . . ?
C33 C37 H37A 109.2 . . ?
N4 C37 H37B 109.2 . . ?
C33 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C44 C38 C39 120.6(3) . . ?
C44 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C40 120.1(3) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C43 C40 C39 119.7(3) . . ?
C43 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C31 C41 C32 119.8(3) . . ?
C31 C41 C42 120.3(3) . . ?
C32 C41 C42 119.8(3) . . ?
N3 C42 C41 111.9(3) . . ?
N3 C42 H42A 109.2 . . ?
C41 C42 H42A 109.2 . . ?
N3 C42 H42B 109.2 . . ?
C41 C42 H42B 109.2 . . ?
H42A C42 H42B 107.9 . . ?
C40 C43 C35 119.6(3) . . ?
C40 C43 C36 121.3(3) . . ?
C35 C43 C36 119.0(3) . . ?
C38 C44 C35 118.8(3) . . ?
C38 C44 C29 122.3(3) . . ?
C35 C44 C29 118.9(3) . . ?
C30 C30B C31 119.5(3) . . ?
C30 C30B H30B 120.2 . . ?
C31 C30B H30B 120.2 . . ?
C29 N2 H22N 109(2) . . ?
C29 N2 H21N 116.1(19) . . ?
H22N N2 H21N 104(3) . . ?
C29 N2 H23N 112(3) . . ?
H22N N2 H23N 107(4) . . ?
H21N N2 H23N 108(4) . . ?

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 V6 O4 V4 39.40(17) . . . 2_665 ?
O15 V6 O4 V4 155.99(14) . . . 2_665 ?
O17 V6 O4 V4 -79.32(17) . . . 2_665 ?
O8 V6 O4 V3 178.74(10) . . . . ?
O15 V6 O4 V3 -64.66(12) . . . . ?
O17 V6 O4 V3 60.03(12) . . . . ?
O8 V6 O17 V5 -42.98(19) . . . . ?
O15 V6 O17 V5 -158.88(14) . . . . ?
O4 V6 O17 V5 75.24(17) . . . . ?
O8 V6 O17 V1 -176.38(11) . . . . ?
O15 V6 O17 V1 67.72(13) . . . . ?
O4 V6 O17 V1 -58.16(13) . . . . ?
O1 V1 O11 V2 -179.66(10) . . . . ?
O14 V1 O11 V2 -73.37(11) . . . . ?
O18 V1 O11 V2 77.12(11) . . . . ?
O17 V1 O11 V2 -11.6(3) . . . . ?
F1 V1 O11 V2 3.04(8) . . . . ?
V5 V1 O11 V2 -56.41(13) . . . . ?
O3 V3 O12 V2 178.63(12) . . . . ?
O18 V3 O12 V2 -77.37(12) . . . . ?
O16 V3 O12 V2 75.43(12) . . . . ?
O4 V3 O12 V2 9.4(3) . . . . ?
F1 V3 O12 V2 -2.44(10) . . . . ?
O5 V4 O13 V2 152.79(16) . . . . ?
O14 V4 O13 V2 42.34(18) . . . . ?
O4 V4 O13 V2 -101.03(17) 2_665 . . . ?
O16 V4 O13 V2 -30.5(3) 2_665 . . . ?
V5 V4 O13 V2 13.5(2) . . . . ?
O8 V6 O15 V7 -177.81(12) . . . . ?
O17 V6 O15 V7 -60.37(15) . . . . ?
O4 V6 O15 V7 64.60(15) . . . . ?
C30B C30 C33 C32 -0.6(5) . . . . ?
C30B C30 C33 C37 -178.0(3) . . . . ?
C41 C32 C33 C30 1.2(4) . . . . ?
C41 C32 C33 C37 178.7(3) . . . . ?
C30 C33 C37 N4 -91.3(3) . . . . ?
C32 C33 C37 N4 91.3(4) . . . . ?
C44 C38 C39 C40 -1.0(5) . . . . ?
C38 C39 C40 C43 0.0(5) . . . . ?
C30B C31 C41 C32 -0.7(5) . . . . ?
C30B C31 C41 C42 177.8(3) . . . . ?
C33 C32 C41 C31 -0.6(4) . . . . ?
C33 C32 C41 C42 -179.1(3) . . . . ?
C31 C41 C42 N3 100.4(3) . . . . ?
C32 C41 C42 N3 -81.1(4) . . . . ?
C39 C40 C43 C35 1.5(5) . . . . ?
C39 C40 C43 C36 178.5(3) . . . . ?
C44 C35 C43 C40 -2.2(4) . . . . ?
C44 C35 C43 C36 -179.3(3) . . . . ?
N1 C36 C43 C40 67.5(4) . . . . ?
N1 C36 C43 C35 -115.5(3) . . . . ?
C39 C38 C44 C35 0.3(5) . . . . ?
C39 C38 C44 C29 178.0(3) . . . . ?
C43 C35 C44 C38 1.3(4) . . . . ?
C43 C35 C44 C29 -176.5(3) . . . . ?
N2 C29 C44 C38 63.8(4) . . . . ?
N2 C29 C44 C35 -118.4(3) . . . . ?
C33 C30 C30B C31 -0.7(5) . . . . ?
C41 C31 C30B C30 1.3(5) . . . . ?

_refine_diff_density_max         1.007
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.127

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1910707'
loop_
_audit_author_name
_audit_author_address
'Anastasios Keramidas'
;University of Cyprus
Cyprus
;
_audit_update_record             
;
2019-05-21 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8.50 H8.62 F0.25 N1.50 Na0.12 O7.88 V2.25'
_chemical_formula_weight         380.03

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'
F F 0.0171 0.0103 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           136
_space_group_name_H-M_alt        'P 42/m n m'
_space_group_name_Hall           '-P 4n 2n'

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

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

_cell_length_a                   18.5701(5)
_cell_length_b                   18.5701(5)
_cell_length_c                   16.8793(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5820.8(4)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5236
_cell_measurement_theta_min      3.9270
_cell_measurement_theta_max      29.3410

_exptl_crystal_description       block
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_F_000             3016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.475
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80407
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            17408
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.329
_diffrn_reflns_theta_max         29.620
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.911
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.911
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4018
_reflns_number_gt                3236
_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       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0933P)²+28.2030P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4018
_refine_ls_number_parameters     267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.2047
_refine_ls_wR_factor_gt          0.1917
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V4 V 0.03229(6) 0.21856(5) 0.5000 0.0191(3) Uani 1 2 d S T P . .
V3 V 0.12475(4) 0.12475(4) 0.65473(6) 0.0200(3) Uani 1 2 d S T P . .
V2 V 0.16119(4) 0.28348(4) 0.59615(5) 0.0223(2) Uani 1 1 d . . . . .
V1 V 0.30527(6) 0.30527(6) 0.5000 0.0277(4) Uani 1 4 d S T P . .
Na1 Na 0.0000 0.0000 0.5000 0.0071(7) Uani 1 8 d S T P . .
F F 0.21773(18) 0.21773(18) 0.5000 0.0190(10) Uani 1 4 d S T P A .
O4 O 0.21203(17) 0.21203(17) 0.6542(3) 0.0241(9) Uani 1 2 d S T P A .
O5 O 0.1127(2) 0.3110(2) 0.5000 0.0236(9) Uani 1 2 d S T P A .
O6 O 0.09201(16) 0.19992(16) 0.58375(18) 0.0189(6) Uani 1 1 d . . . . .
O2 O 0.23906(19) 0.33721(17) 0.5771(2) 0.0282(7) Uani 1 1 d . . . . .
O3 O 0.1203(2) 0.32867(18) 0.6619(2) 0.0319(8) Uani 1 1 d . . . . .
O7 O 0.06451(17) 0.06451(17) 0.6377(3) 0.0248(9) Uani 1 2 d S T P A .
O8 O -0.0178(2) 0.1483(2) 0.5000 0.0213(9) Uani 1 2 d S T P A .
N51 N -0.0285(9) 0.2834(9) 0.5831(9) 0.015(3) Uiso 0.5 1 d . . P A 1
C51 C -0.1126(8) 0.3699(8) 0.5859(9) 0.038(3) Uiso 0.5 1 d . . P A 1
O53 O -0.0291(8) 0.2808(8) 0.5675(7) 0.029(3) Uani 0.5 1 d . . P A 2
O51 O -0.1287(6) 0.3545(6) 0.5844(7) 0.047(3) Uiso 0.5 1 d . . P A 2
C50 C -0.0784(3) 0.3236(3) 0.5444(3) 0.0324(11) Uani 1 1 d . . . A 2
N50 N 0.0727(7) 0.1790(7) 0.7515(8) 0.025(3) Uiso 0.5 1 d . . P B 3
C52 C 0.0632(8) 0.1754(8) 0.8887(8) 0.040(3) Uiso 0.5 1 d . . P B 3
O50 O 0.0855(6) 0.1757(6) 0.7492(7) 0.027(3) Uiso 0.5 1 d . . P B 4
C59 C 0.1006(3) 0.1587(3) 0.8215(3) 0.0365(12) Uani 1 1 d . . . B 4
O52 O 0.0846(6) 0.1908(6) 0.8839(6) 0.045(2) Uiso 0.5 1 d . . P B 4
O1 O 0.3660(3) 0.3660(3) 0.5000 0.040(3) Uani 0.91(3) 4 d S T P A .
C2P C 0.3160(13) 0.3160(13) 0.7383(18) 0.053(10) Uiso 0.59(10) 2 d S . P . .
C70 C 0.0183(5) 0.2291(5) 0.7474(6) 0.030(2) Uani 0.5 1 d . . P . .
C62 C -0.0303(6) 0.2811(5) 0.6612(6) 0.031(2) Uani 0.5 1 d . . P A .
C71 C -0.0135(6) 0.2539(7) 0.8151(7) 0.040(3) Uani 0.5 1 d . . P B .
C61 C -0.0765(7) 0.3231(7) 0.7036(6) 0.040(3) Uani 0.5 1 d . . P . .
C72 C 0.0110(8) 0.2309(8) 0.8893(7) 0.052(3) Uani 0.5 1 d . . P B .
C60 C -0.1261(8) 0.3669(8) 0.6667(8) 0.055(4) Uani 0.5 1 d . . P A .
O110 O -0.0156(6) 0.2946(7) 0.9046(7) 0.163(4) Uani 1 1 d . . . . .
C5P C 0.3929(15) 0.3929(15) 0.8370(19) 0.048(7) Uiso 0.55(9) 2 d S . P . .
C4P C 0.3736(13) 0.3736(13) 0.7071(19) 0.123(15) Uiso 0.72(6) 2 d S . P . .
C1P C 0.2944(11) 0.2944(11) 0.785(2) 0.139(14) Uiso 0.95(8) 2 d S . P . .
C3P C 0.3462(16) 0.3462(16) 0.863(2) 0.089(14) Uiso 0.58(8) 2 d S . P . .
N1P N 0.4046(13) 0.4046(13) 0.7686(18) 0.071(12) Uiso 0.38(4) 2 d S . P . .
O12P O -0.032(3) 0.453(2) 0.694(2) 0.39(4) Uiso 0.66(6) 1 d . . P . .
O4P O 0.0650(6) 0.4565(6) 0.4888(15) 0.106(6) Uiso 0.544(18) 1 d . . P . .
C11E C 0.3771(15) 0.3771(15) 0.8540(18) 0.022(11) Uiso 0.33(9) 2 d S . P . .
C5E C 0.3202(12) 0.3445(19) 0.7181(17) 0.041(10) Uiso 0.30(5) 1 d . . P . .
C6E C 0.297(3) 0.297(3) 0.873(4) 0.24(5) Uiso 0.67(12) 2 d S . P . .
C7E C 0.3720(16) 0.3720(16) 0.779(2) 0.038(13) Uiso 0.24(4) 2 d S . P . .
C8E C 0.336(2) 0.336(2) 0.906(4) 0.02(2) Uiso 0.12(5) 2 d S . P . .


_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
V4 O8 1.603(4) . ?
V4 O6 1.830(3) 10_556 ?
V4 O6 1.830(3) . ?
V4 O53 1.984(14) 10_556 ?
V4 O53 1.984(14) . ?
V4 N51 2.167(16) . ?
V4 N51 2.167(16) 10_556 ?
V4 O5 2.275(4) . ?
V3 O7 1.608(5) . ?
V3 O6 1.937(3) . ?
V3 O6 1.937(3) 13 ?
V3 O50 1.993(12) . ?
V3 O50 1.993(12) 13 ?
V3 N50 2.149(14) . ?
V3 N50 2.149(14) 13 ?
V3 O4 2.292(5) . ?
V2 O3 1.585(4) . ?
V2 O2 1.786(3) . ?
V2 O4 1.900(3) . ?
V2 O5 1.925(3) . ?
V2 O6 2.025(3) . ?
V2 F 2.2863(8) . ?
V1 O1 1.596(7) . ?
V1 O2 1.886(4) 6_556 ?
V1 O2 1.886(4) 10_556 ?
V1 O2 1.886(4) 13 ?
V1 O2 1.886(4) . ?
V1 F 2.299(5) . ?
Na1 O8 2.773(4) 13 ?
Na1 O8 2.773(4) 5_556 ?
Na1 O8 2.773(4) 9_556 ?
Na1 O8 2.773(4) . ?
Na1 O7 2.877(5) . ?
Na1 O7 2.877(5) 9_556 ?
Na1 O7 2.877(5) 10_556 ?
Na1 O7 2.877(5) 2 ?
F V2 2.2863(8) 13 ?
F V2 2.2863(8) 6_556 ?
F V2 2.2863(8) 10_556 ?
O4 V2 1.901(3) 13 ?
O5 V2 1.925(3) 10_556 ?
N51 C62 1.320(19) . ?
C51 C60 1.39(2) . ?
O53 C50 1.273(16) . ?
O53 C62 1.582(15) . ?
O51 C50 1.286(12) . ?
O51 C60 1.408(17) . ?
C50 C50 1.500(10) 10_556 ?
N50 C70 1.375(16) . ?
C52 C72 1.415(18) . ?
O50 C59 1.290(13) . ?
O50 C70 1.594(15) . ?
C59 O52 1.247(11) . ?
C59 C59 1.526(11) 13 ?
O52 C72 1.560(16) . ?
C2P C5E 0.64(2) 13 ?
C2P C5E 0.64(2) . ?
C2P C1P 0.97(5) . ?
C2P C4P 1.60(5) . ?
C2P C7E 1.62(5) . ?
C70 C71 1.367(15) . ?
C70 C62 1.965(15) . ?
C62 C61 1.362(14) . ?
C71 C72 1.400(17) . ?
C71 O110 1.690(16) . ?
C61 C60 1.377(17) . ?
C72 O110 1.307(16) . ?
C5P C11E 0.50(3) . ?
C5P C7E 1.13(4) . ?
C5P N1P 1.20(5) . ?
C5P C3P 1.30(6) . ?
C5P C8E 1.89(8) . ?
C4P C5E 1.14(4) . ?
C4P C5E 1.14(4) 13 ?
C4P C7E 1.21(4) . ?
C4P N1P 1.32(4) . ?
C1P C6E 1.50(7) . ?
C1P C5E 1.54(5) 13 ?
C1P C5E 1.54(5) . ?
C1P C3P 1.90(5) . ?
C3P C8E 0.78(6) . ?
C3P C11E 0.83(5) . ?
C3P C6E 1.31(8) . ?
C3P C7E 1.58(6) . ?
N1P C7E 0.87(4) . ?
N1P C11E 1.61(5) . ?
C11E C7E 1.28(5) . ?
C11E C8E 1.39(8) . ?
C5E C5E 0.64(5) 13 ?
C5E C7E 1.49(4) . ?
C6E C8E 1.18(9) . ?
C7E C5E 1.49(4) 13 ?

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 V4 O6 101.40(14) . 10_556 ?
O8 V4 O6 101.41(14) . . ?
O6 V4 O6 101.17(19) 10_556 . ?
O8 V4 O53 98.1(5) . 10_556 ?
O6 V4 O53 90.9(4) 10_556 10_556 ?
O6 V4 O53 154.5(5) . 10_556 ?
O8 V4 O53 98.1(5) . . ?
O6 V4 O53 154.5(5) 10_556 . ?
O6 V4 O53 90.9(4) . . ?
O53 V4 O53 70.1(8) 10_556 . ?
O8 V4 N51 98.6(5) . . ?
O6 V4 N51 157.1(5) 10_556 . ?
O6 V4 N51 85.5(4) . . ?
O8 V4 N51 98.6(5) . 10_556 ?
O6 V4 N51 85.5(4) 10_556 10_556 ?
O6 V4 N51 157.1(5) . 10_556 ?
N51 V4 N51 80.7(9) . 10_556 ?
O8 V4 O5 174.4(2) . . ?
O6 V4 O5 75.21(12) 10_556 . ?
O6 V4 O5 75.21(12) . . ?
O53 V4 O5 86.5(5) 10_556 . ?
O53 V4 O5 86.5(5) . . ?
N51 V4 O5 85.6(4) . . ?
N51 V4 O5 85.6(4) 10_556 . ?
O7 V3 O6 99.94(15) . . ?
O7 V3 O6 99.94(15) . 13 ?
O6 V3 O6 94.00(18) . 13 ?
O7 V3 O50 102.6(4) . . ?
O6 V3 O50 92.2(3) . . ?
O6 V3 O50 155.2(3) 13 . ?
O7 V3 O50 102.7(4) . 13 ?
O6 V3 O50 155.2(3) . 13 ?
O6 V3 O50 92.2(3) 13 13 ?
O50 V3 O50 72.9(7) . 13 ?
O7 V3 N50 98.5(4) . . ?
O6 V3 N50 89.5(4) . . ?
O6 V3 N50 160.3(4) 13 . ?
O7 V3 N50 98.5(4) . 13 ?
O6 V3 N50 160.3(4) . 13 ?
O6 V3 N50 89.5(4) 13 13 ?
N50 V3 N50 81.0(7) . 13 ?
O7 V3 O4 169.5(2) . . ?
O6 V3 O4 73.14(12) . . ?
O6 V3 O4 73.14(12) 13 . ?
O50 V3 O4 85.7(3) . . ?
O50 V3 O4 85.7(3) 13 . ?
N50 V3 O4 89.4(4) . . ?
N50 V3 O4 89.4(4) 13 . ?
O3 V2 O2 102.59(17) . . ?
O3 V2 O4 104.27(19) . . ?
O2 V2 O4 94.62(18) . . ?
O3 V2 O5 103.08(18) . . ?
O2 V2 O5 94.51(18) . . ?
O4 V2 O5 148.44(18) . . ?
O3 V2 O6 100.03(15) . . ?
O2 V2 O6 157.37(15) . . ?
O4 V2 O6 80.41(16) . . ?
O5 V2 O6 79.60(16) . . ?
O3 V2 F 178.72(17) . . ?
O2 V2 F 78.39(16) . . ?
O4 V2 F 76.41(12) . . ?
O5 V2 F 75.98(12) . . ?
O6 V2 F 78.98(14) . . ?
O1 V1 O2 103.80(11) . 6_556 ?
O1 V1 O2 103.80(11) . 10_556 ?
O2 V1 O2 86.2(2) 6_556 10_556 ?
O1 V1 O2 103.80(11) . 13 ?
O2 V1 O2 87.3(2) 6_556 13 ?
O2 V1 O2 152.4(2) 10_556 13 ?
O1 V1 O2 103.80(11) . . ?
O2 V1 O2 152.4(2) 6_556 . ?
O2 V1 O2 87.3(2) 10_556 . ?
O2 V1 O2 86.2(2) 13 . ?
O1 V1 F 180.0(3) . . ?
O2 V1 F 76.20(11) 6_556 . ?
O2 V1 F 76.20(11) 10_556 . ?
O2 V1 F 76.20(11) 13 . ?
O2 V1 F 76.20(11) . . ?
O8 Na1 O8 180.0 13 5_556 ?
O8 Na1 O8 76.28(17) 13 9_556 ?
O8 Na1 O8 103.72(17) 5_556 9_556 ?
O8 Na1 O8 103.72(17) 13 . ?
O8 Na1 O8 76.28(17) 5_556 . ?
O8 Na1 O8 180.0 9_556 . ?
O8 Na1 O7 68.67(6) 13 . ?
O8 Na1 O7 111.33(6) 5_556 . ?
O8 Na1 O7 111.33(6) 9_556 . ?
O8 Na1 O7 68.67(6) . . ?
O8 Na1 O7 111.33(6) 13 9_556 ?
O8 Na1 O7 68.67(6) 5_556 9_556 ?
O8 Na1 O7 68.67(6) 9_556 9_556 ?
O8 Na1 O7 111.33(6) . 9_556 ?
O7 Na1 O7 180.0 . 9_556 ?
O8 Na1 O7 68.67(6) 13 10_556 ?
O8 Na1 O7 111.33(6) 5_556 10_556 ?
O8 Na1 O7 111.33(6) 9_556 10_556 ?
O8 Na1 O7 68.67(6) . 10_556 ?
O7 Na1 O7 107.84(17) . 10_556 ?
O7 Na1 O7 72.17(17) 9_556 10_556 ?
O8 Na1 O7 111.33(6) 13 2 ?
O8 Na1 O7 68.67(6) 5_556 2 ?
O8 Na1 O7 68.67(6) 9_556 2 ?
O8 Na1 O7 111.33(6) . 2 ?
O7 Na1 O7 72.16(17) . 2 ?
O7 Na1 O7 107.83(17) 9_556 2 ?
O7 Na1 O7 180.0 10_556 2 ?
V2 F V2 89.24(4) . 13 ?
V2 F V2 173.9(2) . 6_556 ?
V2 F V2 90.44(4) 13 6_556 ?
V2 F V2 90.44(4) . 10_556 ?
V2 F V2 173.9(2) 13 10_556 ?
V2 F V2 89.24(4) 6_556 10_556 ?
V2 F V1 86.97(12) . . ?
V2 F V1 86.97(12) 13 . ?
V2 F V1 86.97(12) 6_556 . ?
V2 F V1 86.97(12) 10_556 . ?
V2 O4 V2 115.3(2) . 13 ?
V2 O4 V3 98.30(15) . . ?
V2 O4 V3 98.31(15) 13 . ?
V2 O5 V2 115.0(2) 10_556 . ?
V2 O5 V4 96.15(14) 10_556 . ?
V2 O5 V4 96.14(14) . . ?
V4 O6 V3 143.54(18) . . ?
V4 O6 V2 108.62(15) . . ?
V3 O6 V2 106.81(14) . . ?
V2 O2 V1 118.44(18) . . ?
V3 O7 Na1 136.4(2) . . ?
V4 O8 Na1 137.7(2) . . ?
C62 N51 V4 129.9(12) . . ?
C50 O53 C62 107.1(10) . . ?
C50 O53 V4 127.0(8) . . ?
C62 O53 V4 125.7(9) . . ?
C50 O51 C60 124.5(10) . . ?
O53 C50 O51 129.7(8) . . ?
O53 C50 C50 107.8(6) . 10_556 ?
O51 C50 C50 121.7(5) . 10_556 ?
C70 N50 V3 127.5(10) . . ?
C59 O50 C70 110.0(9) . . ?
C59 O50 V3 124.1(8) . . ?
C70 O50 V3 124.5(8) . . ?
O52 C59 O50 129.1(8) . . ?
O52 C59 C59 120.4(5) . 13 ?
O50 C59 C59 109.1(6) . 13 ?
C59 O52 C72 119.2(9) . . ?
C5E C2P C5E 60(5) 13 . ?
C5E C2P C1P 146(3) 13 . ?
C5E C2P C1P 146(3) . . ?
C5E C2P C4P 35(3) 13 . ?
C5E C2P C4P 35(3) . . ?
C1P C2P C4P 145(3) . . ?
C5E C2P C7E 67(3) 13 . ?
C5E C2P C7E 67(3) . . ?
C1P C2P C7E 101(3) . . ?
C4P C2P C7E 44.1(19) . . ?
C71 C70 N50 120.2(11) . . ?
C71 C70 O50 122.1(10) . . ?
C71 C70 C62 104.8(8) . . ?
N50 C70 C62 135.0(9) . . ?
O50 C70 C62 132.9(8) . . ?
N51 C62 C61 121.4(12) . . ?
C61 C62 O53 122.3(10) . . ?
N51 C62 C70 138.1(11) . . ?
C61 C62 C70 100.5(8) . . ?
O53 C62 C70 137.0(9) . . ?
C70 C71 C72 120.4(10) . . ?
C70 C71 O110 155.2(11) . . ?
C72 C71 O110 49.0(7) . . ?
C62 C61 C60 121.5(11) . . ?
O110 C72 C71 77.2(10) . . ?
O110 C72 C52 156.8(16) . . ?
C71 C72 C52 116.0(11) . . ?
O110 C72 O52 140.8(14) . . ?
C71 C72 O52 112.2(10) . . ?
C61 C60 C51 110.3(11) . . ?
C61 C60 O51 111.8(11) . . ?
C72 O110 C71 53.8(8) . . ?
C11E C5P C7E 96(5) . . ?
C11E C5P N1P 140(5) . . ?
C7E C5P N1P 44(2) . . ?
C11E C5P C3P 15(4) . . ?
C7E C5P C3P 81(3) . . ?
N1P C5P C3P 124(3) . . ?
C11E C5P C8E 3(4) . . ?
C7E C5P C8E 99(4) . . ?
N1P C5P C8E 143(3) . . ?
C3P C5P C8E 19(2) . . ?
C5E C4P C5E 32(3) . 13 ?
C5E C4P C7E 79(3) . . ?
C5E C4P C7E 79(3) 13 . ?
C5E C4P N1P 117(3) . . ?
C5E C4P N1P 117(3) 13 . ?
C7E C4P N1P 40(2) . . ?
C5E C4P C2P 18.7(17) . . ?
C5E C4P C2P 18.7(17) 13 . ?
C7E C4P C2P 69(3) . . ?
N1P C4P C2P 109(3) . . ?
C2P C1P C6E 142(5) . . ?
C2P C1P C5E 13.2(10) . 13 ?
C6E C1P C5E 135(4) . 13 ?
C2P C1P C5E 13.2(10) . . ?
C6E C1P C5E 135(4) . . ?
C5E C1P C5E 23.9(16) 13 . ?
C2P C1P C3P 98(3) . . ?
C6E C1P C3P 44(3) . . ?
C5E C1P C3P 92(2) 13 . ?
C5E C1P C3P 92(2) . . ?
C8E C3P C11E 120(7) . . ?
C8E C3P C5P 129(6) . . ?
C11E C3P C5P 9(2) . . ?
C8E C3P C6E 63(6) . . ?
C11E C3P C6E 177(6) . . ?
C5P C3P C6E 168(5) . . ?
C8E C3P C7E 174(7) . . ?
C11E C3P C7E 54(4) . . ?
C5P C3P C7E 45(2) . . ?
C6E C3P C7E 123(4) . . ?
C8E C3P C1P 115(6) . . ?
C11E C3P C1P 125(5) . . ?
C5P C3P C1P 116(3) . . ?
C6E C3P C1P 52(3) . . ?
C7E C3P C1P 71(2) . . ?
C7E N1P C5P 64(3) . . ?
C7E N1P C4P 63(3) . . ?
C5P N1P C4P 127(3) . . ?
C7E N1P C11E 52(3) . . ?
C5P N1P C11E 11.7(16) . . ?
C4P N1P C11E 115(3) . . ?
C5P C11E C3P 156(6) . . ?
C5P C11E C7E 61(4) . . ?
C3P C11E C7E 94(4) . . ?
C5P C11E C8E 175(6) . . ?
C3P C11E C8E 29(4) . . ?
C7E C11E C8E 123(4) . . ?
C5P C11E N1P 29(4) . . ?
C3P C11E N1P 127(4) . . ?
C7E C11E N1P 33(2) . . ?
C8E C11E N1P 156(3) . . ?
C2P C5E C5E 60(2) . 13 ?
C2P C5E C4P 126(4) . . ?
C5E C5E C4P 73.8(15) 13 . ?
C2P C5E C7E 90(4) . . ?
C5E C5E C7E 77.7(9) 13 . ?
C4P C5E C7E 53(2) . . ?
C2P C5E C1P 20.4(19) . . ?
C5E C5E C1P 78.0(8) 13 . ?
C4P C5E C1P 133(3) . . ?
C7E C5E C1P 85(2) . . ?
C8E C6E C3P 36(3) . . ?
C8E C6E C1P 120(7) . . ?
C3P C6E C1P 85(5) . . ?
N1P C7E C5P 72(4) . . ?
N1P C7E C4P 77(4) . . ?
C5P C7E C4P 149(5) . . ?
N1P C7E C11E 95(4) . . ?
C5P C7E C11E 23.1(17) . . ?
C4P C7E C11E 172(5) . . ?
N1P C7E C5E 123(4) . 13 ?
C5P C7E C5E 160(4) . 13 ?
C4P C7E C5E 49(2) . 13 ?
C11E C7E C5E 139(4) . 13 ?
N1P C7E C5E 123(4) . . ?
C5P C7E C5E 160(4) . . ?
C4P C7E C5E 49(2) . . ?
C11E C7E C5E 139(4) . . ?
C5E C7E C5E 24.6(19) 13 . ?
N1P C7E C3P 127(4) . . ?
C5P C7E C3P 55(3) . . ?
C4P C7E C3P 156(4) . . ?
C11E C7E C3P 32(2) . . ?
C5E C7E C3P 109(3) 13 . ?
C5E C7E C3P 109(3) . . ?
N1P C7E C2P 144(4) . . ?
C5P C7E C2P 144(4) . . ?
C4P C7E C2P 67(3) . . ?
C11E C7E C2P 121(4) . . ?
C5E C7E C2P 23.1(12) 13 . ?
C5E C7E C2P 23.1(12) . . ?
C3P C7E C2P 89(3) . . ?
C3P C8E C6E 81(7) . . ?
C3P C8E C11E 31(4) . . ?
C6E C8E C11E 113(6) . . ?
C3P C8E C5P 32(4) . . ?
C6E C8E C5P 114(6) . . ?
C11E C8E C5P 1.2(15) . . ?

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 V4 O6 V3 14.7(3) . . . . ?
O6 V4 O6 V3 -89.5(3) 10_556 . . . ?
O53 V4 O6 V3 153.7(9) 10_556 . . . ?
O53 V4 O6 V3 113.1(5) . . . . ?
N51 V4 O6 V3 112.6(5) . . . . ?
N51 V4 O6 V3 165.4(11) 10_556 . . . ?
O5 V4 O6 V3 -160.8(3) . . . . ?
O8 V4 O6 V2 -179.57(16) . . . . ?
O6 V4 O6 V2 76.22(18) 10_556 . . . ?
O53 V4 O6 V2 -40.5(10) 10_556 . . . ?
O53 V4 O6 V2 -81.2(5) . . . . ?
N51 V4 O6 V2 -81.7(5) . . . . ?
N51 V4 O6 V2 -28.9(11) 10_556 . . . ?
O5 V4 O6 V2 4.96(14) . . . . ?
O3 V2 O2 V1 -179.2(2) . . . . ?
O4 V2 O2 V1 75.1(2) . . . . ?
O5 V2 O2 V1 -74.7(2) . . . . ?
O6 V2 O2 V1 -1.0(5) . . . . ?
F V2 O2 V1 -0.03(16) . . . . ?
O1 V1 O2 V2 -179.97(16) . . . . ?
O2 V1 O2 V2 0.03(16) 6_556 . . . ?
O2 V1 O2 V2 76.5(2) 10_556 . . . ?
O2 V1 O2 V2 -76.7(2) 13 . . . ?
F V1 O2 V2 0.03(16) . . . . ?
O6 V3 O7 Na1 47.95(9) . . . . ?
O6 V3 O7 Na1 -47.95(9) 13 . . . ?
O50 V3 O7 Na1 142.5(3) . . . . ?
O50 V3 O7 Na1 -142.5(3) 13 . . . ?
N50 V3 O7 Na1 138.9(4) . . . . ?
N50 V3 O7 Na1 -138.9(4) 13 . . . ?
O4 V3 O7 Na1 0.000(0) . . . . ?
O6 V4 O8 Na1 52.01(10) 10_556 . . . ?
O6 V4 O8 Na1 -52.01(10) . . . . ?
O53 V4 O8 Na1 144.5(4) 10_556 . . . ?
O53 V4 O8 Na1 -144.5(4) . . . . ?
N51 V4 O8 Na1 -139.1(4) . . . . ?
N51 V4 O8 Na1 139.1(4) 10_556 . . . ?
C62 O53 C50 O51 -10.1(17) . . . . ?
V4 O53 C50 O51 165.0(10) . . . . ?
C62 O53 C50 C50 -179.6(7) . . . 10_556 ?
V4 O53 C50 C50 -4.5(13) . . . 10_556 ?
C60 O51 C50 O53 23(2) . . . . ?
C60 O51 C50 C50 -169.0(10) . . . 10_556 ?
C70 O50 C59 O52 -20.7(14) . . . . ?
V3 O50 C59 O52 172.7(8) . . . . ?
C70 O50 C59 C59 173.0(6) . . . 13 ?
V3 O50 C59 C59 6.5(9) . . . 13 ?
O50 C59 O52 C72 34.4(16) . . . . ?
C59 C59 O52 C72 -160.8(8) 13 . . . ?
V3 N50 C70 C71 174.0(10) . . . . ?
V3 N50 C70 O50 -70(12) . . . . ?
V3 N50 C70 C62 -6.8(19) . . . . ?
C59 O50 C70 C71 2.9(15) . . . . ?
V3 O50 C70 C71 169.5(9) . . . . ?
C59 O50 C70 N50 -64(12) . . . . ?
V3 O50 C70 N50 103(12) . . . . ?
C59 O50 C70 C62 175.7(8) . . . . ?
V3 O50 C70 C62 -17.8(15) . . . . ?
V4 N51 C62 C61 -174.9(11) . . . . ?
V4 N51 C62 O53 -59(34) . . . . ?
V4 N51 C62 C70 4(2) . . . . ?
C50 O53 C62 N51 -67(34) . . . . ?
V4 O53 C62 N51 118(35) . . . . ?
C50 O53 C62 C61 -1.6(17) . . . . ?
V4 O53 C62 C61 -176.9(10) . . . . ?
C50 O53 C62 C70 174.4(9) . . . . ?
V4 O53 C62 C70 -1(2) . . . . ?
N50 C70 C71 C72 3.0(19) . . . . ?
O50 C70 C71 C72 -1.9(18) . . . . ?
C62 C70 C71 C72 -176.4(12) . . . . ?
N50 C70 C71 O110 60(3) . . . . ?
O50 C70 C71 O110 55(3) . . . . ?
C62 C70 C71 O110 -119(2) . . . . ?
N51 C62 C61 C60 4(2) . . . . ?
O53 C62 C61 C60 1(2) . . . . ?
C70 C62 C61 C60 -175.9(13) . . . . ?
C70 C71 C72 O110 152.2(13) . . . . ?
C70 C71 C72 C52 -7(2) . . . . ?
O110 C71 C72 C52 -159.7(19) . . . . ?
C70 C71 C72 O52 12.2(19) . . . . ?
O110 C71 C72 O52 -139.9(16) . . . . ?
C59 O52 C72 O110 -124.3(17) . . . . ?
C59 O52 C72 C71 -27.3(17) . . . . ?
C59 O52 C72 C52 78(3) . . . . ?
C62 C61 C60 C51 -10(2) . . . . ?
C62 C61 C60 O51 8(2) . . . . ?
C50 O51 C60 C61 -20(2) . . . . ?
C50 O51 C60 C51 69(3) . . . . ?
C52 C72 O110 C71 128(4) . . . . ?
O52 C72 O110 C71 109.6(19) . . . . ?
C70 C71 O110 C72 -73(3) . . . . ?
C5E C2P C4P C5E 121(9) 13 . . . ?
C1P C2P C4P C5E -120(4) . . . . ?
C7E C2P C4P C5E -120(4) . . . . ?
C5E C2P C4P C5E -121(9) . . . 13 ?
C1P C2P C4P C5E 120(4) . . . 13 ?
C7E C2P C4P C5E 120(4) . . . 13 ?
C5E C2P C4P C7E -120(4) 13 . . . ?
C5E C2P C4P C7E 120(4) . . . . ?
C1P C2P C4P C7E 0.000(4) . . . . ?
C5E C2P C4P N1P -120(4) 13 . . . ?
C5E C2P C4P N1P 120(4) . . . . ?
C1P C2P C4P N1P 0.000(5) . . . . ?
C7E C2P C4P N1P 0.000(2) . . . . ?
C5E C2P C1P C6E 65(7) 13 . . . ?
C5E C2P C1P C6E -65(7) . . . . ?
C4P C2P C1P C6E 0.000(8) . . . . ?
C7E C2P C1P C6E 0.000(7) . . . . ?
C5E C2P C1P C5E -130(14) . . . 13 ?
C4P C2P C1P C5E -65(7) . . . 13 ?
C7E C2P C1P C5E -65(7) . . . 13 ?
C5E C2P C1P C5E 130(14) 13 . . . ?
C4P C2P C1P C5E 65(7) . . . . ?
C7E C2P C1P C5E 65(7) . . . . ?
C5E C2P C1P C3P 65(7) 13 . . . ?
C5E C2P C1P C3P -65(7) . . . . ?
C4P C2P C1P C3P 0.000(4) . . . . ?
C7E C2P C1P C3P 0.000(2) . . . . ?
C11E C5P C3P C8E 0.000(19) . . . . ?
C7E C5P C3P C8E 180.000(11) . . . . ?
N1P C5P C3P C8E 180.000(11) . . . . ?
C7E C5P C3P C11E 180.00(14) . . . . ?
N1P C5P C3P C11E 180.00(15) . . . . ?
C8E C5P C3P C11E 0.00(3) . . . . ?
C11E C5P C3P C6E 180.00(17) . . . . ?
C7E C5P C3P C6E 0.00(3) . . . . ?
N1P C5P C3P C6E 0.00(3) . . . . ?
C8E C5P C3P C6E 180.00(7) . . . . ?
C11E C5P C3P C7E 180.00(12) . . . . ?
N1P C5P C3P C7E 0.000(5) . . . . ?
C8E C5P C3P C7E 180.000(6) . . . . ?
C11E C5P C3P C1P 180.00(15) . . . . ?
C7E C5P C3P C1P 0.000(4) . . . . ?
N1P C5P C3P C1P 0.000(6) . . . . ?
C8E C5P C3P C1P 180.000(11) . . . . ?
C2P C1P C3P C8E 180.000(7) . . . . ?
C6E C1P C3P C8E 0.000(7) . . . . ?
C5E C1P C3P C8E -168.0(8) 13 . . . ?
C5E C1P C3P C8E 168.0(8) . . . . ?
C2P C1P C3P C11E 0.000(8) . . . . ?
C6E C1P C3P C11E 180.000(8) . . . . ?
C5E C1P C3P C11E 12.0(8) 13 . . . ?
C5E C1P C3P C11E -12.0(8) . . . . ?
C2P C1P C3P C5P 0.000(4) . . . . ?
C6E C1P C3P C5P 180.000(5) . . . . ?
C5E C1P C3P C5P 12.0(8) 13 . . . ?
C5E C1P C3P C5P -12.0(8) . . . . ?
C2P C1P C3P C6E 180.000(6) . . . . ?
C5E C1P C3P C6E -168.0(8) 13 . . . ?
C5E C1P C3P C6E 168.0(8) . . . . ?
C2P C1P C3P C7E 0.000(4) . . . . ?
C6E C1P C3P C7E 180.000(3) . . . . ?
C5E C1P C3P C7E 12.0(8) 13 . . . ?
C5E C1P C3P C7E -12.0(8) . . . . ?
C11E C5P N1P C7E 0.000(14) . . . . ?
C3P C5P N1P C7E 0.000(6) . . . . ?
C8E C5P N1P C7E 0.000(6) . . . . ?
C11E C5P N1P C4P 0.000(14) . . . . ?
C7E C5P N1P C4P 0.000(4) . . . . ?
C3P C5P N1P C4P 0.000(6) . . . . ?
C8E C5P N1P C4P 0.000(7) . . . . ?
C7E C5P N1P C11E 0.000(12) . . . . ?
C3P C5P N1P C11E 0.000(9) . . . . ?
C8E C5P N1P C11E 0.000(8) . . . . ?
C5E C4P N1P C7E 18.2(19) . . . . ?
C5E C4P N1P C7E -18.2(19) 13 . . . ?
C2P C4P N1P C7E 0.000(5) . . . . ?
C5E C4P N1P C5P 18.2(19) . . . . ?
C5E C4P N1P C5P -18.2(19) 13 . . . ?
C7E C4P N1P C5P 0.000(5) . . . . ?
C2P C4P N1P C5P 0.000(4) . . . . ?
C5E C4P N1P C11E 18.2(19) . . . . ?
C5E C4P N1P C11E -18.2(19) 13 . . . ?
C7E C4P N1P C11E 0.000(4) . . . . ?
C2P C4P N1P C11E 0.000(3) . . . . ?
C7E C5P C11E C3P 0.000(15) . . . . ?
N1P C5P C11E C3P 0.000(19) . . . . ?
C8E C5P C11E C3P 180(3) . . . . ?
N1P C5P C11E C7E 0.000(8) . . . . ?
C3P C5P C11E C7E 0.00(2) . . . . ?
C8E C5P C11E C7E 180(4) . . . . ?
C7E C5P C11E N1P 0.000(9) . . . . ?
C3P C5P C11E N1P 0.00(4) . . . . ?
C8E C5P C11E N1P 180(4) . . . . ?
C8E C3P C11E C5P 180.00(14) . . . . ?
C7E C3P C11E C5P 0.000(11) . . . . ?
C1P C3P C11E C5P 0.000(13) . . . . ?
C8E C3P C11E C7E 180.000(5) . . . . ?
C5P C3P C11E C7E 0.00(2) . . . . ?
C1P C3P C11E C7E 0.000(6) . . . . ?
C5P C3P C11E C8E 180.00(14) . . . . ?
C7E C3P C11E C8E 180.000(8) . . . . ?
C1P C3P C11E C8E 180.000(15) . . . . ?
C8E C3P C11E N1P 180.000(5) . . . . ?
C5P C3P C11E N1P 0.00(2) . . . . ?
C7E C3P C11E N1P 0.000(3) . . . . ?
C1P C3P C11E N1P 0.000(8) . . . . ?
C7E N1P C11E C5P 180.000(17) . . . . ?
C4P N1P C11E C5P 180.000(17) . . . . ?
C7E N1P C11E C3P 0.000(7) . . . . ?
C5P N1P C11E C3P 180.000(12) . . . . ?
C4P N1P C11E C3P 0.000(7) . . . . ?
C5P N1P C11E C7E 180.000(11) . . . . ?
C4P N1P C11E C7E 0.000(5) . . . . ?
C7E N1P C11E C8E 0.000(10) . . . . ?
C5P N1P C11E C8E 180.000(17) . . . . ?
C4P N1P C11E C8E 0.000(11) . . . . ?
C1P C2P C5E C5E 151(8) . . . 13 ?
C4P C2P C5E C5E 35(5) . . . 13 ?
C7E C2P C5E C5E 76(2) . . . 13 ?
C5E C2P C5E C4P -35(5) 13 . . . ?
C1P C2P C5E C4P 116(6) . . . . ?
C7E C2P C5E C4P 41(3) . . . . ?
C5E C2P C5E C7E -76(2) 13 . . . ?
C1P C2P C5E C7E 75(7) . . . . ?
C4P C2P C5E C7E -41(3) . . . . ?
C5E C2P C5E C1P -151(8) 13 . . . ?
C4P C2P C5E C1P -116(6) . . . . ?
C7E C2P C5E C1P -75(7) . . . . ?
C5E C4P C5E C2P 31(5) 13 . . . ?
C7E C4P C5E C2P -56(4) . . . . ?
N1P C4P C5E C2P -68(4) . . . . ?
C7E C4P C5E C5E -86.7(9) . . . 13 ?
N1P C4P C5E C5E -98.5(16) . . . 13 ?
C2P C4P C5E C5E -31(5) . . . 13 ?
C5E C4P C5E C7E 86.7(9) 13 . . . ?
N1P C4P C5E C7E -11.8(13) . . . . ?
C2P C4P C5E C7E 56(4) . . . . ?
C5E C4P C5E C1P 56(3) 13 . . . ?
C7E C4P C5E C1P -31(2) . . . . ?
N1P C4P C5E C1P -42(3) . . . . ?
C2P C4P C5E C1P 25(3) . . . . ?
C6E C1P C5E C2P 128(8) . . . . ?
C5E C1P C5E C2P 26(7) 13 . . . ?
C3P C1P C5E C2P 116(7) . . . . ?
C2P C1P C5E C5E -26(7) . . . 13 ?
C6E C1P C5E C5E 102.2(19) . . . 13 ?
C3P C1P C5E C5E 90.5(5) . . . 13 ?
C2P C1P C5E C4P -80(8) . . . . ?
C6E C1P C5E C4P 48(3) . . . . ?
C5E C1P C5E C4P -55(3) 13 . . . ?
C3P C1P C5E C4P 36(3) . . . . ?
C2P C1P C5E C7E -104(7) . . . . ?
C6E C1P C5E C7E 24(2) . . . . ?
C5E C1P C5E C7E -78.5(9) 13 . . . ?
C3P C1P C5E C7E 12.0(9) . . . . ?
C5P C3P C6E C8E 180.00(11) . . . . ?
C7E C3P C6E C8E 180.000(9) . . . . ?
C1P C3P C6E C8E 180.000(8) . . . . ?
C8E C3P C6E C1P 180.000(5) . . . . ?
C5P C3P C6E C1P 0.00(3) . . . . ?
C7E C3P C6E C1P 0.000(5) . . . . ?
C2P C1P C6E C8E 0.000(9) . . . . ?
C5E C1P C6E C8E 17.0(17) 13 . . . ?
C5E C1P C6E C8E -17.0(17) . . . . ?
C3P C1P C6E C8E 0.000(7) . . . . ?
C2P C1P C6E C3P 0.000(5) . . . . ?
C5E C1P C6E C3P 17.0(17) 13 . . . ?
C5E C1P C6E C3P -17.0(17) . . . . ?
C4P N1P C7E C5P 180.000(3) . . . . ?
C11E N1P C7E C5P 0.000(5) . . . . ?
C5P N1P C7E C4P 180.000(3) . . . . ?
C11E N1P C7E C4P 180.000(3) . . . . ?
C5P N1P C7E C11E 0.000(3) . . . . ?
C4P N1P C7E C11E 180.000(3) . . . . ?
C5P N1P C7E C5E -165.2(13) . . . 13 ?
C4P N1P C7E C5E 14.8(13) . . . 13 ?
C11E N1P C7E C5E -165.2(13) . . . 13 ?
C5P N1P C7E C5E 165.2(13) . . . . ?
C4P N1P C7E C5E -14.8(13) . . . . ?
C11E N1P C7E C5E 165.2(13) . . . . ?
C5P N1P C7E C3P 0.000(4) . . . . ?
C4P N1P C7E C3P 180.000(5) . . . . ?
C11E N1P C7E C3P 0.000(4) . . . . ?
C5P N1P C7E C2P 180.000(8) . . . . ?
C4P N1P C7E C2P 0.000(6) . . . . ?
C11E N1P C7E C2P 180.000(9) . . . . ?
C11E C5P C7E N1P 180.000(9) . . . . ?
C3P C5P C7E N1P 180.000(5) . . . . ?
C8E C5P C7E N1P 180.000(4) . . . . ?
C11E C5P C7E C4P 180.000(10) . . . . ?
N1P C5P C7E C4P 0.000(8) . . . . ?
C3P C5P C7E C4P 180.000(7) . . . . ?
C8E C5P C7E C4P 180.000(7) . . . . ?
N1P C5P C7E C11E 180.000(10) . . . . ?
C3P C5P C7E C11E 0.000(7) . . . . ?
C8E C5P C7E C11E 0.000(6) . . . . ?
C11E C5P C7E C5E -38(8) . . . 13 ?
N1P C5P C7E C5E 142(8) . . . 13 ?
C3P C5P C7E C5E -38(8) . . . 13 ?
C8E C5P C7E C5E -38(8) . . . 13 ?
C11E C5P C7E C5E 38(8) . . . . ?
N1P C5P C7E C5E -142(8) . . . . ?
C3P C5P C7E C5E 38(8) . . . . ?
C8E C5P C7E C5E 38(8) . . . . ?
C11E C5P C7E C3P 0.000(9) . . . . ?
N1P C5P C7E C3P 180.000(6) . . . . ?
C8E C5P C7E C3P 0.000(3) . . . . ?
C11E C5P C7E C2P 0.000(10) . . . . ?
N1P C5P C7E C2P 180.000(9) . . . . ?
C3P C5P C7E C2P 0.000(5) . . . . ?
C8E C5P C7E C2P 0.000(6) . . . . ?
C5E C4P C7E N1P -163.5(14) . . . . ?
C5E C4P C7E N1P 163.5(14) 13 . . . ?
C2P C4P C7E N1P 180.000(4) . . . . ?
C5E C4P C7E C5P -163.5(14) . . . . ?
C5E C4P C7E C5P 163.5(14) 13 . . . ?
N1P C4P C7E C5P 0.000(9) . . . . ?
C2P C4P C7E C5P 180.000(10) . . . . ?
C5E C4P C7E C5E 33(3) . . . 13 ?
N1P C4P C7E C5E -163.5(14) . . . 13 ?
C2P C4P C7E C5E 16.5(14) . . . 13 ?
C5E C4P C7E C5E -33(3) 13 . . . ?
N1P C4P C7E C5E 163.5(14) . . . . ?
C2P C4P C7E C5E -16.5(14) . . . . ?
C5E C4P C7E C3P 16.5(14) . . . . ?
C5E C4P C7E C3P -16.5(14) 13 . . . ?
N1P C4P C7E C3P 180.000(13) . . . . ?
C2P C4P C7E C3P 0.000(8) . . . . ?
C5E C4P C7E C2P 16.5(14) . . . . ?
C5E C4P C7E C2P -16.5(14) 13 . . . ?
N1P C4P C7E C2P 180.000(5) . . . . ?
C5P C11E C7E N1P 0.000(7) . . . . ?
C3P C11E C7E N1P 180.000(6) . . . . ?
C8E C11E C7E N1P 180.000(5) . . . . ?
C3P C11E C7E C5P 180.000(12) . . . . ?
C8E C11E C7E C5P 180.000(12) . . . . ?
N1P C11E C7E C5P 0.000(14) . . . . ?
C5P C11E C7E C5E 161(2) . . . 13 ?
C3P C11E C7E C5E -19(2) . . . 13 ?
C8E C11E C7E C5E -19(2) . . . 13 ?
N1P C11E C7E C5E 161(2) . . . 13 ?
C5P C11E C7E C5E -161(2) . . . . ?
C3P C11E C7E C5E 19(2) . . . . ?
C8E C11E C7E C5E 19(2) . . . . ?
N1P C11E C7E C5E -161(2) . . . . ?
C5P C11E C7E C3P 180.000(6) . . . . ?
C8E C11E C7E C3P 0.000(5) . . . . ?
N1P C11E C7E C3P 180.000(7) . . . . ?
C5P C11E C7E C2P 180.000(7) . . . . ?
C3P C11E C7E C2P 0.000(6) . . . . ?
C8E C11E C7E C2P 0.000(5) . . . . ?
N1P C11E C7E C2P 180.000(5) . . . . ?
C2P C5E C7E N1P 157(2) . . . . ?
C5E C5E C7E N1P 98.2(15) 13 . . . ?
C4P C5E C7E N1P 19.3(19) . . . . ?
C1P C5E C7E N1P 177.1(13) . . . . ?
C2P C5E C7E C5P -67(9) . . . . ?
C5E C5E C7E C5P -126(9) 13 . . . ?
C4P C5E C7E C5P 155(8) . . . . ?
C1P C5E C7E C5P -47(8) . . . . ?
C2P C5E C7E C4P 138(3) . . . . ?
C5E C5E C7E C4P 78.9(13) 13 . . . ?
C1P C5E C7E C4P 157.8(17) . . . . ?
C2P C5E C7E C11E -45(4) . . . . ?
C5E C5E C7E C11E -105(2) 13 . . . ?
C4P C5E C7E C11E 177(2) . . . . ?
C1P C5E C7E C11E -26(3) . . . . ?
C2P C5E C7E C5E 59(2) . . . 13 ?
C4P C5E C7E C5E -78.9(13) . . . 13 ?
C1P C5E C7E C5E 78.9(9) . . . 13 ?
C2P C5E C7E C3P -35(3) . . . . ?
C5E C5E C7E C3P -94.2(9) 13 . . . ?
C4P C5E C7E C3P -173.1(12) . . . . ?
C1P C5E C7E C3P -15.3(12) . . . . ?
C5E C5E C7E C2P -59(2) 13 . . . ?
C4P C5E C7E C2P -138(3) . . . . ?
C1P C5E C7E C2P 19.7(18) . . . . ?
C11E C3P C7E N1P 0.000(7) . . . . ?
C5P C3P C7E N1P 0.000(6) . . . . ?
C6E C3P C7E N1P 180.000(5) . . . . ?
C1P C3P C7E N1P 180.000(6) . . . . ?
C11E C3P C7E C5P 0.000(7) . . . . ?
C6E C3P C7E C5P 180.000(7) . . . . ?
C1P C3P C7E C5P 180.000(3) . . . . ?
C11E C3P C7E C4P 180.000(10) . . . . ?
C5P C3P C7E C4P 180.000(10) . . . . ?
C6E C3P C7E C4P 0.000(10) . . . . ?
C1P C3P C7E C4P 0.000(8) . . . . ?
C5P C3P C7E C11E 0.000(8) . . . . ?
C6E C3P C7E C11E 180.000(8) . . . . ?
C1P C3P C7E C11E 180.000(7) . . . . ?
C11E C3P C7E C5E 167.0(11) . . . 13 ?
C5P C3P C7E C5E 167.0(11) . . . 13 ?
C6E C3P C7E C5E -13.0(11) . . . 13 ?
C1P C3P C7E C5E -13.0(11) . . . 13 ?
C11E C3P C7E C5E -167.0(11) . . . . ?
C5P C3P C7E C5E -167.0(11) . . . . ?
C6E C3P C7E C5E 13.0(11) . . . . ?
C1P C3P C7E C5E 13.0(11) . . . . ?
C11E C3P C7E C2P 180.000(5) . . . . ?
C5P C3P C7E C2P 180.000(4) . . . . ?
C6E C3P C7E C2P 0.000(4) . . . . ?
C1P C3P C7E C2P 0.000(2) . . . . ?
C5E C2P C7E N1P 33(2) 13 . . . ?
C5E C2P C7E N1P -33(2) . . . . ?
C1P C2P C7E N1P 180.000(8) . . . . ?
C4P C2P C7E N1P 0.000(7) . . . . ?
C5E C2P C7E C5P -147(2) 13 . . . ?
C5E C2P C7E C5P 147(2) . . . . ?
C1P C2P C7E C5P 0.000(5) . . . . ?
C4P C2P C7E C5P 180.000(9) . . . . ?
C5E C2P C7E C4P 33(2) 13 . . . ?
C5E C2P C7E C4P -33(2) . . . . ?
C1P C2P C7E C4P 180.000(3) . . . . ?
C5E C2P C7E C11E -147(2) 13 . . . ?
C5E C2P C7E C11E 147(2) . . . . ?
C1P C2P C7E C11E 0.000(3) . . . . ?
C4P C2P C7E C11E 180.000(4) . . . . ?
C5E C2P C7E C5E -66(5) . . . 13 ?
C1P C2P C7E C5E 147(2) . . . 13 ?
C4P C2P C7E C5E -33(2) . . . 13 ?
C5E C2P C7E C5E 66(5) 13 . . . ?
C1P C2P C7E C5E -147(2) . . . . ?
C4P C2P C7E C5E 33(2) . . . . ?
C5E C2P C7E C3P -147(2) 13 . . . ?
C5E C2P C7E C3P 147(2) . . . . ?
C1P C2P C7E C3P 0.000(2) . . . . ?
C4P C2P C7E C3P 180.000(3) . . . . ?
C11E C3P C8E C6E 180.000(7) . . . . ?
C5P C3P C8E C6E 180.000(8) . . . . ?
C1P C3P C8E C6E 0.000(6) . . . . ?
C5P C3P C8E C11E 0.000(9) . . . . ?
C6E C3P C8E C11E 180.000(9) . . . . ?
C1P C3P C8E C11E 180.000(12) . . . . ?
C11E C3P C8E C5P 0.000(10) . . . . ?
C6E C3P C8E C5P 180.000(11) . . . . ?
C1P C3P C8E C5P 180.000(11) . . . . ?
C1P C6E C8E C3P 0.000(7) . . . . ?
C3P C6E C8E C11E 0.000(8) . . . . ?
C1P C6E C8E C11E 0.000(6) . . . . ?
C3P C6E C8E C5P 0.000(8) . . . . ?
C1P C6E C8E C5P 0.000(6) . . . . ?
C7E C11E C8E C3P 0.000(9) . . . . ?
N1P C11E C8E C3P 0.000(9) . . . . ?
C3P C11E C8E C6E 0.000(12) . . . . ?
C7E C11E C8E C6E 0.000(8) . . . . ?
N1P C11E C8E C6E 0.000(12) . . . . ?
C3P C11E C8E C5P 180(4) . . . . ?
C7E C11E C8E C5P 180(4) . . . . ?
N1P C11E C8E C5P 180(4) . . . . ?
C11E C5P C8E C3P 0.00(9) . . . . ?
C7E C5P C8E C3P 0.000(10) . . . . ?
N1P C5P C8E C3P 0.000(10) . . . . ?
C11E C5P C8E C6E 0.00(8) . . . . ?
C7E C5P C8E C6E 0.000(8) . . . . ?
N1P C5P C8E C6E 0.000(9) . . . . ?
C3P C5P C8E C6E 0.000(13) . . . . ?
C7E C5P C8E C11E 0.00(17) . . . . ?
N1P C5P C8E C11E 0.00(17) . . . . ?
C3P C5P C8E C11E 0.00(18) . . . . ?

_refine_diff_density_max         1.833
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.151

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_shelx_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1581059'
_audit_update_record             
;
2017-10-20 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C8 H14 F4 N2 O V'
_chemical_formula_weight         281.15

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'
F F 0.0171 0.0103 '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                   11.3188(11)
_cell_length_b                   10.5474(12)
_cell_length_c                   9.8278(11)
_cell_angle_alpha                90
_cell_angle_beta                 114.041(13)
_cell_angle_gamma                90
_cell_volume                     1071.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2699
_cell_measurement_theta_min      3.8990
_cell_measurement_theta_max      29.0000

_exptl_crystal_description       
;
'Thu Mar 17 15:36:57 2016'
;
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_F_000             572
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.963
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.11721
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
'Thu Mar 17 15:36:57 2016'
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            4574
_diffrn_reflns_av_unetI/netI     0.1000
_diffrn_reflns_av_R_equivalents  0.1044
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.980
_diffrn_reflns_theta_max         29.412
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.799
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.799
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             2372
_reflns_number_gt                1999
_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       
;
'Thu Mar 17 15:36:57 2016'
;
_computing_cell_refinement       
;
'Thu Mar 17 15:36:57 2016'
;
_computing_data_reduction        
;
'Thu Mar 17 15:36:57 2016'
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1574P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2372
_refine_ls_number_parameters     173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.2304
_refine_ls_wR_factor_gt          0.2092
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.89504(5) 0.99782(5) 0.08032(5) 0.0100(3) Uani 1 1 d . . . . .
F4 F 0.94450(16) 0.94632(19) 0.28586(17) 0.0143(5) Uani 1 1 d . . . . .
F2 F 0.96463(16) 1.16101(19) 0.16013(17) 0.0148(5) Uani 1 1 d . . . . .
F3 F 0.87267(16) 0.81788(18) 0.02887(18) 0.0145(5) Uani 1 1 d . . . . .
F1 F 0.90753(15) 1.0404(2) -0.11014(17) 0.0134(5) Uani 1 1 d . . . . .
O1 O 0.7447(2) 1.0294(3) 0.0276(2) 0.0176(6) Uani 1 1 d . . . . .
N2 N 1.0794(2) 0.8377(3) 0.5697(3) 0.0118(6) Uani 1 1 d . . . . .
C3 C 1.3933(3) 0.9777(4) 0.7525(4) 0.0162(7) Uani 1 1 d . . . . .
H7 H 1.4083 0.9449 0.8460 0.019 Uiso 1 1 calc R U . . .
C6 C 1.3478(3) 1.0781(3) 0.4721(3) 0.0142(7) Uani 1 1 d . . . . .
C5 C 1.4425(2) 1.1303(3) 0.6008(3) 0.0152(7) Uani 1 1 d . . . . .
H9 H 1.4901 1.1996 0.5929 0.018 Uiso 1 1 calc R U . . .
N1 N 1.2143(2) 1.2204(3) 0.2672(3) 0.0167(6) Uani 1 1 d . . . . .
C8 C 1.3249(3) 1.1313(3) 0.3214(3) 0.0146(7) Uani 1 1 d . . . . .
H11A H 1.4022 1.1752 0.3273 0.018 Uiso 1 1 calc R U . . .
H11B H 1.3083 1.0623 0.2508 0.018 Uiso 1 1 calc R U . . .
C7 C 1.2207(3) 0.8109(3) 0.6385(3) 0.0151(7) Uani 1 1 d . . . . .
H12A H 1.2391 0.7382 0.5899 0.018 Uiso 1 1 calc R U . . .
H12B H 1.2470 0.7902 0.7430 0.018 Uiso 1 1 calc R U . . .
C4 C 1.4667(3) 1.0805(4) 0.7399(3) 0.0165(7) Uani 1 1 d . . . . .
C2 C 1.2973(3) 0.9239(3) 0.6247(3) 0.0142(7) Uani 1 1 d . . . . .
C1 C 1.2763(3) 0.9751(4) 0.4849(3) 0.0149(7) Uani 1 1 d . . . . .
H20 H 1.2134 0.9396 0.3995 0.018 Uiso 1 1 calc R U . . .
H2 H 1.533(3) 1.124(4) 0.827(4) 0.014(9) Uiso 1 1 d . . . . .
H2N H 1.042(4) 0.767(5) 0.588(4) 0.024(10) Uiso 1 1 d . . . . .
H4N H 1.140(5) 1.192(5) 0.238(5) 0.033(12) Uiso 1 1 d . . . . .
H1N H 1.057(3) 0.864(4) 0.479(4) 0.013(9) Uiso 1 1 d . . . . .
H5N H 1.198(5) 1.257(6) 0.177(6) 0.061(16) Uiso 1 1 d . . . . .
H6N H 1.199(4) 1.261(6) 0.336(5) 0.042(13) Uiso 1 1 d . . . . .
H3N H 1.064(4) 0.898(5) 0.617(5) 0.025(11) Uiso 1 1 d . . . . .


_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 1.598(2) . ?
V1 F2 1.922(2) . ?
V1 F4 1.9410(17) . ?
V1 F3 1.954(2) . ?
V1 F1 1.9852(17) . ?
V1 F1 2.1699(17) 3_775 ?
F1 V1 2.1700(17) 3_775 ?
N2 C7 1.488(4) . ?
N2 H2N 0.91(5) . ?
N2 H1N 0.87(4) . ?
N2 H3N 0.84(5) . ?
C3 C4 1.401(5) . ?
C3 C2 1.403(4) . ?
C3 H7 0.9300 . ?
C6 C1 1.390(5) . ?
C6 C5 1.395(4) . ?
C6 C8 1.505(4) . ?
C5 C4 1.384(4) . ?
C5 H9 0.9300 . ?
N1 C8 1.480(4) . ?
N1 H4N 0.82(5) . ?
N1 H5N 0.92(6) . ?
N1 H6N 0.88(5) . ?
C8 H11A 0.9700 . ?
C8 H11B 0.9700 . ?
C7 C2 1.513(5) . ?
C7 H12A 0.9700 . ?
C7 H12B 0.9700 . ?
C4 H2 0.99(4) . ?
C2 C1 1.403(4) . ?
C1 H20 0.9300 . ?

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 F2 98.68(12) . . ?
O1 V1 F4 102.30(10) . . ?
F2 V1 F4 85.95(8) . . ?
O1 V1 F3 96.30(12) . . ?
F2 V1 F3 164.53(8) . . ?
F4 V1 F3 87.11(8) . . ?
O1 V1 F1 97.05(10) . . ?
F2 V1 F1 90.42(8) . . ?
F4 V1 F1 160.64(7) . . ?
F3 V1 F1 91.57(8) . . ?
O1 V1 F1 169.73(10) . 3_775 ?
F2 V1 F1 83.28(8) . 3_775 ?
F4 V1 F1 87.87(7) . 3_775 ?
F3 V1 F1 82.65(8) . 3_775 ?
F1 V1 F1 72.81(8) . 3_775 ?
V1 F1 V1 107.19(8) . 3_775 ?
C7 N2 H2N 105(2) . . ?
C7 N2 H1N 110(2) . . ?
H2N N2 H1N 120(3) . . ?
C7 N2 H3N 109(3) . . ?
H2N N2 H3N 107(4) . . ?
H1N N2 H3N 107(4) . . ?
C4 C3 C2 120.3(3) . . ?
C4 C3 H7 119.8 . . ?
C2 C3 H7 119.8 . . ?
C1 C6 C5 119.1(3) . . ?
C1 C6 C8 120.5(3) . . ?
C5 C6 C8 120.3(3) . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H9 119.5 . . ?
C6 C5 H9 119.5 . . ?
C8 N1 H4N 119(4) . . ?
C8 N1 H5N 115(4) . . ?
H4N N1 H5N 92(4) . . ?
C8 N1 H6N 116(3) . . ?
H4N N1 H6N 88(4) . . ?
H5N N1 H6N 121(5) . . ?
N1 C8 C6 111.8(2) . . ?
N1 C8 H11A 109.2 . . ?
C6 C8 H11A 109.2 . . ?
N1 C8 H11B 109.2 . . ?
C6 C8 H11B 109.2 . . ?
H11A C8 H11B 107.9 . . ?
N2 C7 C2 111.0(3) . . ?
N2 C7 H12A 109.4 . . ?
C2 C7 H12A 109.4 . . ?
N2 C7 H12B 109.4 . . ?
C2 C7 H12B 109.4 . . ?
H12A C7 H12B 108.0 . . ?
C5 C4 C3 119.6(3) . . ?
C5 C4 H2 117(2) . . ?
C3 C4 H2 123(2) . . ?
C1 C2 C3 118.8(3) . . ?
C1 C2 C7 121.1(3) . . ?
C3 C2 C7 120.1(3) . . ?
C6 C1 C2 121.1(3) . . ?
C6 C1 H20 119.5 . . ?
C2 C1 H20 119.5 . . ?

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
C1 C6 C5 C4 0.5(4) . . . . ?
C8 C6 C5 C4 -178.5(3) . . . . ?
C1 C6 C8 N1 82.8(4) . . . . ?
C5 C6 C8 N1 -98.1(3) . . . . ?
C6 C5 C4 C3 -1.3(5) . . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
C4 C3 C2 C1 -0.1(5) . . . . ?
C4 C3 C2 C7 178.4(3) . . . . ?
N2 C7 C2 C1 -57.8(4) . . . . ?
N2 C7 C2 C3 123.6(3) . . . . ?
C5 C6 C1 C2 0.4(5) . . . . ?
C8 C6 C1 C2 179.5(3) . . . . ?
C3 C2 C1 C6 -0.6(5) . . . . ?
C7 C2 C1 C6 -179.2(3) . . . . ?

_refine_diff_density_max         0.985
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.234

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_shelx_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1910706'
loop_
_audit_author_name
_audit_author_address
'Anastasios Keramidas'
;University of Cyprus
Cyprus
;
_audit_update_record             
;
2019-05-21 deposited with the CCDC.	2019-06-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H44 F2 N6 O39 V12'
_chemical_formula_weight         1786.01

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'
F F 0.0171 0.0103 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0570(4)
_cell_length_b                   15.2162(6)
_cell_length_c                   17.6103(6)
_cell_angle_alpha                81.597(3)
_cell_angle_beta                 79.598(3)
_cell_angle_gamma                80.767(3)
_cell_volume                     2855.38(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10240
_cell_measurement_theta_min      3.7890
_cell_measurement_theta_max      28.4600


_exptl_crystal_description       block
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.077
_exptl_crystal_F_000             1768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.053
_exptl_absorpt_coefficient_mu    1.981
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90686
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
'CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4223
_diffrn_reflns_number            24980
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.333
_diffrn_reflns_theta_max         28.552
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             12005
_reflns_number_gt                9394
_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       
;
'Fri Mar 17 03:17:34 2017'
;
_computing_cell_refinement       
;
'Fri Mar 17 03:17:34 2017'
;
_computing_data_reduction        
;
'Fri Mar 17 03:17:34 2017'
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0509P)²+8.5742P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12005
_refine_ls_number_parameters     855
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1252
_refine_ls_wR_factor_gt          0.1166
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V6 V 0.69557(7) 0.29535(5) 0.57226(4) 0.01361(17) Uani 1 1 d . . . . .
V26 V 1.06236(7) 0.01922(5) 0.78424(4) 0.01182(16) Uani 1 1 d . . . . .
V1 V 0.74516(7) 0.39862(5) 0.39688(4) 0.01420(17) Uani 1 1 d . . . . .
V2 V 0.50351(7) 0.45795(5) 0.32527(4) 0.01627(17) Uani 1 1 d . . . . .
V24 V 0.86747(7) -0.14158(5) 1.07674(4) 0.01391(17) Uani 1 1 d . . . . .
V25 V 0.80479(7) -0.02778(5) 0.92551(4) 0.01425(17) Uani 1 1 d . . . . .
V21 V 1.04053(7) -0.16725(5) 0.89645(4) 0.01447(17) Uani 1 1 d . . . . .
V23 V 1.26847(7) -0.04872(5) 0.89556(4) 0.01350(17) Uani 1 1 d . . . . .
V22 V 1.18184(7) -0.18449(5) 1.03665(4) 0.01618(18) Uani 1 1 d . . . . .
V3 V 0.49311(7) 0.29994(5) 0.46041(4) 0.01426(17) Uani 1 1 d . . . . .
V5 V 0.26047(7) 0.47981(5) 0.47433(4) 0.01385(17) Uani 1 1 d . . . . .
V4 V 0.37656(7) 0.37714(5) 0.61385(4) 0.01372(17) Uani 1 1 d . . . . .
F2 F 1.0876(2) -0.07396(15) 0.96529(13) 0.0133(5) Uani 1 1 d . . . . .
F1 F 0.5514(2) 0.43663(16) 0.44279(14) 0.0148(5) Uani 1 1 d . . . . .
O36 O 0.7506(3) -0.0381(2) 1.03545(17) 0.0151(6) Uani 1 1 d . . . . .
O14 O 0.2495(3) 0.47787(19) 0.59338(18) 0.0145(6) Uani 1 1 d . . . . .
O4 O 0.5309(3) 0.31106(19) 0.56877(17) 0.0145(6) Uani 1 1 d . . . . .
O34 O 0.8881(3) -0.1509(2) 0.96610(17) 0.0172(7) Uani 1 1 d . . . . .
O17 O 0.7471(3) 0.39538(19) 0.51442(18) 0.0150(6) Uani 1 1 d . . . . .
O43 O 1.0606(3) -0.0590(2) 0.70230(16) 0.0134(6) Uani 1 1 d . . . . .
O37 O 0.9531(3) -0.0458(2) 0.84865(17) 0.0142(6) Uani 1 1 d . . . . .
O26 O 0.7917(3) 0.0866(2) 0.91212(17) 0.0174(7) Uani 1 1 d . . . . .
O16 O 0.3447(3) 0.36510(19) 0.50829(18) 0.0149(6) Uani 1 1 d . . . . .
O41 O 0.6953(3) 0.1653(2) 0.58405(19) 0.0182(7) Uani 1 1 d . . . . .
O33 O 1.0139(3) -0.1907(2) 1.08939(17) 0.0174(7) Uani 1 1 d . . . . .
O44 O 1.1686(3) -0.1420(2) 0.61250(18) 0.0183(7) Uani 1 1 d . . . . .
O12 O 0.4795(3) 0.3333(2) 0.36453(18) 0.0179(7) Uani 1 1 d . . . . .
O8 O 0.6982(3) 0.3127(2) 0.65848(19) 0.0190(7) Uani 1 1 d . . . . .
O20 O 0.6810(3) 0.2819(2) 0.44248(17) 0.0151(6) Uani 1 1 d . . . . .
O23 O 1.3912(3) -0.0320(2) 0.83462(17) 0.0179(7) Uani 1 1 d . . . . .
O3 O 0.4644(3) 0.1989(2) 0.47375(19) 0.0202(7) Uani 1 1 d . . . . .
O21 O 1.0139(3) -0.2276(2) 0.83542(18) 0.0213(7) Uani 1 1 d . . . . .
O24 O 1.1443(3) 0.05502(19) 0.84967(16) 0.0135(6) Uani 1 1 d . . . . .
O40 O 1.1852(3) -0.11173(19) 0.83023(16) 0.0138(6) Uani 1 1 d . . . . .
O13 O 0.4436(3) 0.4277(2) 0.67354(18) 0.0171(7) Uani 1 1 d . . . . .
O28 O 0.9795(3) 0.1077(2) 0.75370(18) 0.0189(7) Uani 1 1 d . . . . .
O6 O 0.3387(3) 0.4868(2) 0.38150(18) 0.0167(7) Uani 1 1 d . . . . .
O1 O 0.8883(3) 0.3603(2) 0.37107(19) 0.0190(7) Uani 1 1 d . . . . .
O11 O 0.6837(3) 0.4110(2) 0.31260(18) 0.0188(7) Uani 1 1 d . . . . .
O2 O 0.4787(3) 0.4661(2) 0.23693(19) 0.0235(8) Uani 1 1 d . . . . .
O32 O 1.3156(3) -0.1441(2) 0.95415(17) 0.0179(7) Uani 1 1 d . . . . .
N2 N 1.2281(3) 0.0356(2) 0.7007(2) 0.0118(7) Uani 1 1 d . . . . .
O22 O 1.2581(3) -0.2708(2) 1.07877(18) 0.0249(8) Uani 1 1 d . . . . .
O42 O 0.7969(3) 0.0270(2) 0.57271(19) 0.0204(7) Uani 1 1 d . . . . .
O31 O 1.1287(3) -0.2411(2) 0.95501(17) 0.0196(7) Uani 1 1 d . . . . .
O25 O 0.7785(3) -0.2122(2) 1.12127(19) 0.0228(8) Uani 1 1 d . . . . .
O7 O 0.1228(3) 0.4645(2) 0.46766(19) 0.0188(7) Uani 1 1 d . . . . .
O5 O 0.3034(3) 0.3043(2) 0.67070(19) 0.0205(7) Uani 1 1 d . . . . .
N1 N 0.8895(3) 0.2404(2) 0.5486(2) 0.0135(8) Uani 1 1 d . . . . .
C38 C 1.1073(4) 0.2453(3) 0.5242(3) 0.0175(10) Uani 1 1 d . . . . .
H38 H 1.1729 0.2788 0.5158 0.021 Uiso 1 1 calc R U . . .
N5 N 0.8625(4) -0.1435(3) 0.7004(2) 0.0193(9) Uani 1 1 d . . . . .
C40 C 0.9114(4) 0.1507(3) 0.5527(2) 0.0134(9) Uani 1 1 d . . . . .
N4 N 0.8291(5) 0.4807(3) 0.7360(3) 0.0361(11) Uani 1 1 d . . . . .
C42 C 1.3063(4) 0.0955(3) 0.7004(2) 0.0156(9) Uani 1 1 d . . . . .
H42 H 1.2850 0.1383 0.7349 0.019 Uiso 1 1 calc R U . . .
O27 O 0.6942(3) -0.0525(2) 0.88803(18) 0.0239(8) Uani 1 1 d . . . . .
C44 C 1.0294(4) 0.4246(3) 0.6783(2) 0.0124(9) Uani 1 1 d . . . . .
H44 H 1.1042 0.4351 0.6470 0.015 Uiso 1 1 calc R U . . .
C45 C 1.1603(4) -0.0820(3) 0.6536(2) 0.0130(9) Uani 1 1 d . . . . .
C46 C 0.8118(4) 0.3942(3) 0.7691(3) 0.0202(10) Uani 1 1 d . . . . .
H46 H 0.7367 0.3837 0.7999 0.024 Uiso 1 1 calc R U . . .
C47 C 1.2597(4) -0.0258(3) 0.6505(2) 0.0123(9) Uani 1 1 d . . . . .
C48 C 1.0303(4) 0.1037(3) 0.5414(2) 0.0153(9) Uani 1 1 d . . . . .
H48 H 1.0433 0.0416 0.5433 0.018 Uiso 1 1 calc R U . . .
C49 C 0.9851(4) 0.2875(3) 0.5342(3) 0.0170(9) Uani 1 1 d . . . . .
H49 H 0.9695 0.3498 0.5307 0.020 Uiso 1 1 calc R U . . .
O1W O 0.6594(4) 0.2409(3) 0.2361(2) 0.0401(10) Uani 1 1 d . . . . .
C51 C 1.4178(4) 0.0940(3) 0.6495(3) 0.0194(10) Uani 1 1 d . . . . .
H51 H 1.4689 0.1373 0.6479 0.023 Uiso 1 1 calc R U . . .
C52 C 0.7957(4) 0.1071(3) 0.5710(3) 0.0157(9) Uani 1 1 d . . . . .
C53 C 1.1299(4) 0.1532(3) 0.5271(3) 0.0173(10) Uani 1 1 d . . . . .
H53 H 1.2110 0.1242 0.5195 0.021 Uiso 1 1 calc R U . . .
C54 C 0.6467(5) -0.1146(3) 0.7197(3) 0.0234(11) Uani 1 1 d . . . . .
H54 H 0.5734 -0.0781 0.7359 0.028 Uiso 1 1 calc R U . . .
C55 C 0.7522(5) -0.2481(3) 0.6697(3) 0.0289(12) Uani 1 1 d . . . . .
H55 H 0.7507 -0.3023 0.6516 0.035 Uiso 1 1 calc R U . . .
C56 C 1.4521(4) 0.0276(3) 0.6011(3) 0.0185(10) Uani 1 1 d . . . . .
H56 H 1.5288 0.0238 0.5689 0.022 Uiso 1 1 calc R U . . .
C57 C 1.0152(5) 0.3403(3) 0.7102(3) 0.0226(11) Uani 1 1 d . . . . .
H57 H 1.0794 0.2936 0.7010 0.027 Uiso 1 1 calc R U . . .
C58 C 0.9053(5) 0.3236(3) 0.7564(3) 0.0211(10) Uani 1 1 d . . . . .
H58 H 0.8941 0.2656 0.7788 0.025 Uiso 1 1 calc R U . . .
C59 C 0.7585(4) -0.0902(3) 0.7229(3) 0.0191(10) Uani 1 1 d . . . . .
H59 H 0.7622 -0.0363 0.7408 0.023 Uiso 1 1 calc R U . . .
C60 C 0.8629(5) -0.2215(3) 0.6743(3) 0.0268(12) Uani 1 1 d . . . . .
H60 H 0.9374 -0.2573 0.6593 0.032 Uiso 1 1 calc R U . . .
C90 C 0.6434(5) -0.1941(4) 0.6920(3) 0.0280(12) Uani 1 1 d . . . . .
H90 H 0.5677 -0.2111 0.6884 0.034 Uiso 1 1 calc R U . . .
C62 C 1.3716(4) -0.0336(3) 0.6007(3) 0.0164(9) Uani 1 1 d . . . . .
H62 H 1.3923 -0.0783 0.5679 0.020 Uiso 1 1 calc R U . . .
N6 N 0.4928(6) 0.2949(5) 0.8151(4) 0.0642(19) Uani 1 1 d . . . . .
C66 C 0.9406(5) 0.4933(4) 0.6898(3) 0.0256(11) Uani 1 1 d . . . . .
H66 H 0.9540 0.5506 0.6664 0.031 Uiso 1 1 calc R U . . .
C67 C 0.5306(7) 0.2122(6) 0.7960(5) 0.058(2) Uani 1 1 d . . . . .
H67 H 0.5590 0.2067 0.7436 0.069 Uiso 1 1 calc R U . . .
C70 C 0.5314(8) 0.1390(7) 0.8433(8) 0.088(3) Uani 1 1 d . . . . .
H70 H 0.5584 0.0843 0.8240 0.106 Uiso 1 1 calc R U . . .
C71 C 0.4976(8) 0.1405(7) 0.9125(8) 0.080(3) Uani 1 1 d . . . . .
H71 H 0.4985 0.0856 0.9437 0.096 Uiso 1 1 calc R U . . .
O5P O 0.7591(8) -0.2655(6) 0.8895(7) 0.056(4) Uani 0.597(18) 1 d . . P . .
C73 C 0.4627(7) 0.2071(6) 0.9443(4) 0.0467(17) Uani 1 1 d . . . . .
O10P O 0.7176(12) 0.3852(8) 0.1083(7) 0.077(5) Uiso 0.493(16) 1 d . . P . .
C75 C 0.437(2) 0.339(2) 0.8758(16) 0.035(11) Uiso 0.25(4) 1 d . . P . .
O4P O 0.7924(10) -0.3077(9) 0.9421(8) 0.038(5) Uani 0.403(18) 1 d . . P . .
O3P O 0.6850(17) 0.4413(11) -0.0110(9) 0.068(7) Uiso 0.35(2) 1 d . . P . .
O2P O 0.4219(16) 0.4272(11) 0.1044(9) 0.163(9) Uiso 0.66(3) 1 d . . P . .
O9P O 0.4893(6) 0.2532(5) 0.1273(4) 0.042(3) Uiso 0.638(16) 1 d . . P . .
O11P O 0.605(3) 0.4124(19) -0.0189(15) 0.203(12) Uiso 0.507(16) 1 d . . P . .
O7P O 0.4326(10) 0.2022(7) 0.1023(6) 0.052(4) Uiso 0.451(17) 1 d . . P . .
C75P C 0.4295(17) 0.2733(13) 0.9444(12) 0.044(8) Uiso 0.40(3) 1 d . . P . .
C75Q C 0.4551(11) 0.2952(12) 0.8927(8) 0.060(5) Uiso 0.80(5) 1 d . . P . .
H1A H 0.763(5) 0.542(4) 0.747(3) 0.021(13) Uiso 1 1 d . . . . .
H2A H 0.516(7) 0.345(5) 0.766(4) 0.06(2) Uiso 1 1 d . . . . .
H3A H 0.919(7) -0.129(5) 0.704(4) 0.04(2) Uiso 1 1 d . . . . .
N3 N 1.132(2) 0.4119(9) 0.8628(8) 0.036(6) Uiso 0.39(3) 1 d . . P . .
C1O C 1.1672(15) 0.4916(9) 0.8301(7) 0.109(4) Uiso 1 1 d . . . . .
C5O C 1.015(2) 0.4142(9) 0.9053(10) 0.030(6) Uiso 0.50(4) 1 d . . P . .
C2O C 1.1039(19) 0.5763(10) 0.8474(10) 0.039(6) Uiso 0.45(4) 1 d . . P . .
C3O C 0.995(2) 0.5735(10) 0.8868(9) 0.041(6) Uiso 0.55(6) 1 d . . P . .
C4O C 0.942(2) 0.4964(11) 0.9188(7) 0.033(6) Uiso 0.51(6) 1 d . . P . .
C3P C 1.072(2) 0.4142(8) 0.8760(9) 0.030(5) Uiso 0.52(5) 1 d . . P . .
N3P N 0.944(2) 0.5833(8) 0.8763(7) 0.051(5) Uiso 0.59(5) 1 d . . P . .
C2P C 0.888(3) 0.5152(13) 0.9230(8) 0.054(6) Uiso 0.56(5) 1 d . . P . .
C1P C 0.9563(18) 0.4301(9) 0.9237(8) 0.047(5) Uiso 0.62(4) 1 d . . P . .
C4P C 1.0544(17) 0.5701(8) 0.8284(9) 0.036(5) Uiso 0.50(4) 1 d . . P . .
C5P C 1.1104(19) 0.4847(12) 0.8278(10) 0.010 Uiso 0.234(14) 1 d . U P . .


_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
V6 O8 1.585(3) . ?
V6 O4 1.809(3) . ?
V6 O17 1.815(3) . ?
V6 O41 1.959(3) . ?
V6 N1 2.162(4) . ?
V6 O20 2.360(3) . ?
V26 O28 1.584(3) . ?
V26 O24 1.779(3) . ?
V26 O37 1.812(3) . ?
V26 O43 2.005(3) . ?
V26 N2 2.157(4) . ?
V26 O40 2.351(3) . ?
V1 O1 1.604(3) . ?
V1 O11 1.715(3) . ?
V1 O14 1.923(3) 2_666 ?
V1 O20 2.021(3) . ?
V1 O17 2.067(3) . ?
V1 F1 2.166(2) . ?
V1 V2 3.1072(11) . ?
V1 V5 3.1157(11) 2_666 ?
V2 O2 1.612(3) . ?
V2 O13 1.927(3) 2_666 ?
V2 O6 1.927(3) . ?
V2 O12 1.965(3) . ?
V2 O11 1.990(3) . ?
V2 F1 2.194(3) . ?
V24 O25 1.598(3) . ?
V24 O33 1.709(3) . ?
V24 O34 1.944(3) . ?
V24 O24 1.953(3) 2_757 ?
V24 O36 2.007(3) . ?
V24 V25 3.0830(10) . ?
V24 V23 3.1038(10) 2_757 ?
V25 O27 1.608(4) . ?
V25 O26 1.708(3) . ?
V25 O36 1.912(3) . ?
V25 O37 1.939(3) . ?
V25 O34 2.040(3) . ?
V25 V21 3.1017(11) . ?
V21 O21 1.604(3) . ?
V21 O31 1.718(3) . ?
V21 O34 1.901(3) . ?
V21 O40 2.026(3) . ?
V21 O37 2.080(3) . ?
V21 F2 2.173(3) . ?
V21 V22 3.1110(11) . ?
V23 O23 1.601(3) . ?
V23 O32 1.719(3) . ?
V23 O36 1.885(3) 2_757 ?
V23 O40 2.019(3) . ?
V23 O24 2.088(3) . ?
V23 F2 2.208(2) . ?
V23 V24 3.1038(10) 2_757 ?
V23 V22 3.1040(10) . ?
V22 O22 1.603(3) . ?
V22 O33 1.931(3) . ?
V22 O26 1.936(3) 2_757 ?
V22 O32 1.982(3) . ?
V22 O31 1.996(3) . ?
V22 F2 2.188(2) . ?
V3 O3 1.594(3) . ?
V3 O12 1.717(3) . ?
V3 O16 1.900(3) . ?
V3 O20 2.024(3) . ?
V3 O4 2.061(3) . ?
V3 F1 2.238(3) . ?
V3 V4 3.0866(11) . ?
V5 O7 1.603(3) . ?
V5 O6 1.703(3) . ?
V5 O16 1.909(3) . ?
V5 O17 1.925(3) 2_666 ?
V5 O14 2.074(3) . ?
V5 V4 3.0820(11) . ?
V5 V1 3.1157(11) 2_666 ?
V4 O5 1.599(3) . ?
V4 O13 1.717(3) . ?
V4 O4 1.935(3) . ?
V4 O14 1.945(3) . ?
V4 O16 1.993(3) . ?
O36 V23 1.885(3) 2_757 ?
O14 V1 1.923(3) 2_666 ?
O17 V5 1.925(3) 2_666 ?
O43 C45 1.302(5) . ?
O26 V22 1.936(3) 2_757 ?
O41 C52 1.313(5) . ?
O44 C45 1.227(5) . ?
O24 V24 1.953(3) 2_757 ?
O13 V2 1.927(3) 2_666 ?
N2 C47 1.343(6) . ?
N2 C42 1.351(6) . ?
O42 C52 1.212(5) . ?
N1 C49 1.337(6) . ?
N1 C40 1.342(5) . ?
C38 C53 1.378(6) . ?
C38 C49 1.393(6) . ?
C38 H38 0.9300 . ?
N5 C59 1.329(6) . ?
N5 C60 1.333(7) . ?
N5 H3A 0.71(7) . ?
C40 C48 1.387(6) . ?
C40 C52 1.497(6) . ?
N4 C66 1.375(7) . ?
N4 C46 1.387(7) . ?
N4 H1A 1.11(5) . ?
C42 C51 1.386(6) . ?
C42 H42 0.9300 . ?
C44 C66 1.326(7) . ?
C44 C57 1.345(6) . ?
C44 H44 0.9300 . ?
C45 C47 1.487(6) . ?
C46 C58 1.380(7) . ?
C46 H46 0.9300 . ?
C47 C62 1.380(6) . ?
C48 C53 1.398(7) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C51 C56 1.379(7) . ?
C51 H51 0.9300 . ?
C53 H53 0.9300 . ?
C54 C59 1.360(7) . ?
C54 C90 1.376(7) . ?
C54 H54 0.9300 . ?
C55 C60 1.369(8) . ?
C55 C90 1.372(8) . ?
C55 H55 0.9300 . ?
C56 C62 1.390(7) . ?
C56 H56 0.9300 . ?
C57 C58 1.373(7) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C90 H90 0.9300 . ?
C62 H62 0.9300 . ?
N6 C67 1.333(11) . ?
N6 C75 1.35(3) . ?
N6 C75Q 1.356(15) . ?
N6 H2A 1.09(7) . ?
C66 H66 0.9300 . ?
C67 C70 1.290(12) . ?
C67 H67 0.9300 . ?
C70 C71 1.211(14) . ?
C70 H70 0.9300 . ?
C71 C73 1.205(13) . ?
C71 H71 0.9300 . ?
O5P O4P 1.132(13) . ?
C73 C75P 1.015(18) . ?
C73 C75Q 1.51(2) . ?
C75 C75Q 0.71(3) . ?
C75 C75P 1.45(4) . ?
O3P O11P 1.09(3) . ?
O9P O7P 1.243(12) . ?
C75P C75Q 0.93(2) . ?
N3 C3P 0.664(18) . ?
N3 C5P 1.20(2) . ?
N3 C1O 1.35(2) . ?
N3 C5O 1.37(3) . ?
C1O C5P 0.66(2) . ?
C1O C2O 1.412(19) . ?
C1O C4P 1.58(2) . ?
C1O C3P 1.72(3) . ?
C5O C1P 0.697(18) . ?
C5O C3P 0.73(2) . ?
C5O C4O 1.40(3) . ?
C5O C5P 1.88(3) . ?
C5O C2P 1.93(4) . ?
C2O C4P 0.714(17) . ?
C2O C3O 1.28(3) . ?
C2O C5P 1.47(3) . ?
C2O N3P 1.74(3) . ?
C3O N3P 0.611(16) . ?
C3O C4P 1.120(18) . ?
C3O C4O 1.391(19) . ?
C3O C2P 1.57(3) . ?
C3O C5P 1.98(2) . ?
C4O C2P 0.618(18) . ?
C4O C1P 0.99(2) . ?
C4O N3P 1.422(19) . ?
C4O C3P 1.87(3) . ?
C3P C5P 1.34(2) . ?
C3P C1P 1.40(3) . ?
N3P C4P 1.36(2) . ?
N3P C2P 1.380(18) . ?
C2P C1P 1.39(3) . ?
C4P C5P 1.35(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 V6 O4 102.23(15) . . ?
O8 V6 O17 103.02(16) . . ?
O4 V6 O17 103.29(14) . . ?
O8 V6 O41 102.03(15) . . ?
O4 V6 O41 89.11(13) . . ?
O17 V6 O41 148.86(14) . . ?
O8 V6 N1 95.35(15) . . ?
O4 V6 N1 158.79(15) . . ?
O17 V6 N1 83.93(13) . . ?
O41 V6 N1 75.57(13) . . ?
O8 V6 O20 175.00(14) . . ?
O4 V6 O20 74.90(12) . . ?
O17 V6 O20 73.97(12) . . ?
O41 V6 O20 82.14(12) . . ?
N1 V6 O20 88.34(12) . . ?
O28 V26 O24 104.29(16) . . ?
O28 V26 O37 104.51(15) . . ?
O24 V26 O37 102.87(14) . . ?
O28 V26 O43 100.64(15) . . ?
O24 V26 O43 149.06(13) . . ?
O37 V26 O43 88.12(13) . . ?
O28 V26 N2 97.32(15) . . ?
O24 V26 N2 84.55(14) . . ?
O37 V26 N2 154.19(14) . . ?
O43 V26 N2 74.30(13) . . ?
O28 V26 O40 179.68(15) . . ?
O24 V26 O40 75.43(12) . . ?
O37 V26 O40 75.42(12) . . ?
O43 V26 O40 79.67(11) . . ?
N2 V26 O40 82.82(11) . . ?
O1 V1 O11 103.74(16) . . ?
O1 V1 O14 103.19(15) . 2_666 ?
O11 V1 O14 100.20(15) . 2_666 ?
O1 V1 O20 98.84(14) . . ?
O11 V1 O20 96.19(14) . . ?
O14 V1 O20 148.41(13) 2_666 . ?
O1 V1 O17 98.26(15) . . ?
O11 V1 O17 157.78(14) . . ?
O14 V1 O17 77.51(13) 2_666 . ?
O20 V1 O17 77.15(12) . . ?
O1 V1 F1 173.01(14) . . ?
O11 V1 F1 80.58(13) . . ?
O14 V1 F1 81.21(11) 2_666 . ?
O20 V1 F1 75.05(11) . . ?
O17 V1 F1 77.23(11) . . ?
O1 V1 V2 139.61(13) . . ?
O11 V1 V2 35.87(10) . . ?
O14 V1 V2 89.00(10) 2_666 . ?
O20 V1 V2 88.69(9) . . ?
O17 V1 V2 122.06(9) . . ?
F1 V1 V2 44.92(7) . . ?
O1 V1 V5 106.22(13) . 2_666 ?
O11 V1 V5 135.01(11) . 2_666 ?
O14 V1 V5 40.56(9) 2_666 2_666 ?
O20 V1 V5 111.27(9) . 2_666 ?
O17 V1 V5 37.09(8) . 2_666 ?
F1 V1 V5 73.47(7) . 2_666 ?
V2 V1 V5 107.73(3) . 2_666 ?
O2 V2 O13 101.21(16) . 2_666 ?
O2 V2 O6 102.27(16) . . ?
O13 V2 O6 96.15(13) 2_666 . ?
O2 V2 O12 102.30(16) . . ?
O13 V2 O12 155.79(14) 2_666 . ?
O6 V2 O12 84.44(13) . . ?
O2 V2 O11 100.92(15) . . ?
O13 V2 O11 85.03(13) 2_666 . ?
O6 V2 O11 156.07(14) . . ?
O12 V2 O11 84.94(13) . . ?
O2 V2 F1 174.60(14) . . ?
O13 V2 F1 81.12(12) 2_666 . ?
O6 V2 F1 82.22(11) . . ?
O12 V2 F1 74.96(11) . . ?
O11 V2 F1 74.33(11) . . ?
O2 V2 V1 131.21(12) . . ?
O13 V2 V1 79.02(10) 2_666 . ?
O6 V2 V1 126.39(10) . . ?
O12 V2 V1 81.22(10) . . ?
O11 V2 V1 30.34(9) . . ?
F1 V2 V1 44.17(6) . . ?
O25 V24 O33 105.01(17) . . ?
O25 V24 O34 107.77(16) . . ?
O33 V24 O34 96.48(14) . . ?
O25 V24 O24 104.06(15) . 2_757 ?
O33 V24 O24 94.71(14) . 2_757 ?
O34 V24 O24 142.05(13) . 2_757 ?
O25 V24 O36 103.98(16) . . ?
O33 V24 O36 150.99(14) . . ?
O34 V24 O36 75.49(13) . . ?
O24 V24 O36 77.23(12) 2_757 . ?
O25 V24 V25 119.55(14) . . ?
O33 V24 V25 123.85(10) . . ?
O34 V24 V25 40.45(9) . . ?
O24 V24 V25 104.89(9) 2_757 . ?
O36 V24 V25 37.04(8) . . ?
O25 V24 V23 107.52(12) . 2_757 ?
O33 V24 V23 130.33(11) . 2_757 ?
O34 V24 V23 107.86(10) . 2_757 ?
O24 V24 V23 41.46(9) 2_757 2_757 ?
O36 V24 V23 35.78(9) . 2_757 ?
V25 V24 V23 67.41(2) . 2_757 ?
O27 V25 O26 105.65(17) . . ?
O27 V25 O36 106.35(15) . . ?
O26 V25 O36 95.89(14) . . ?
O27 V25 O37 105.83(15) . . ?
O26 V25 O37 95.19(13) . . ?
O36 V25 O37 141.55(14) . . ?
O27 V25 O34 102.44(16) . . ?
O26 V25 O34 151.90(15) . . ?
O36 V25 O34 75.42(12) . . ?
O37 V25 O34 77.58(12) . . ?
O27 V25 V24 117.72(13) . . ?
O26 V25 V24 123.04(11) . . ?
O36 V25 V24 39.24(9) . . ?
O37 V25 V24 105.78(9) . . ?
O34 V25 V24 38.18(9) . . ?
O27 V25 V21 110.63(13) . . ?
O26 V25 V21 128.91(11) . . ?
O36 V25 V21 106.70(10) . . ?
O37 V25 V21 41.17(9) . . ?
O34 V25 V21 36.55(8) . . ?
V24 V25 V21 67.56(2) . . ?
O21 V21 O31 103.86(17) . . ?
O21 V21 O34 104.33(16) . . ?
O31 V21 O34 100.18(14) . . ?
O21 V21 O40 98.74(14) . . ?
O31 V21 O40 95.55(14) . . ?
O34 V21 O40 147.90(13) . . ?
O21 V21 O37 96.85(15) . . ?
O31 V21 O37 159.05(15) . . ?
O34 V21 O37 77.43(12) . . ?
O40 V21 O37 77.93(12) . . ?
O21 V21 F2 172.15(13) . . ?
O31 V21 F2 80.51(13) . . ?
O34 V21 F2 81.04(12) . . ?
O40 V21 F2 74.16(11) . . ?
O37 V21 F2 78.56(11) . . ?
O21 V21 V25 105.99(13) . . ?
O31 V21 V25 134.84(10) . . ?
O34 V21 V25 39.71(9) . . ?
O40 V21 V25 112.30(9) . . ?
O37 V21 V25 37.85(8) . . ?
F2 V21 V25 74.34(7) . . ?
O21 V21 V22 139.85(12) . . ?
O31 V21 V22 36.01(11) . . ?
O34 V21 V22 89.03(10) . . ?
O40 V21 V22 87.48(9) . . ?
O37 V21 V22 123.15(9) . . ?
F2 V21 V22 44.68(6) . . ?
V25 V21 V22 108.08(3) . . ?
O23 V23 O32 103.60(16) . . ?
O23 V23 O36 105.32(15) . 2_757 ?
O32 V23 O36 100.64(14) . 2_757 ?
O23 V23 O40 98.92(15) . . ?
O32 V23 O40 95.29(14) . . ?
O36 V23 O40 146.76(13) 2_757 . ?
O23 V23 O24 98.87(14) . . ?
O32 V23 O24 157.21(14) . . ?
O36 V23 O24 76.75(13) 2_757 . ?
O40 V23 O24 77.33(12) . . ?
O23 V23 F2 171.93(14) . . ?
O32 V23 F2 80.28(12) . . ?
O36 V23 F2 80.63(11) 2_757 . ?
O40 V23 F2 73.53(10) . . ?
O24 V23 F2 76.96(10) . . ?
O23 V23 V24 104.95(12) . 2_757 ?
O32 V23 V24 135.27(11) . 2_757 ?
O36 V23 V24 38.50(10) 2_757 2_757 ?
O40 V23 V24 113.25(9) . 2_757 ?
O24 V23 V24 38.25(8) . 2_757 ?
F2 V23 V24 76.16(6) . 2_757 ?
O23 V23 V22 139.36(12) . . ?
O32 V23 V22 35.76(10) . . ?
O36 V23 V22 88.38(9) 2_757 . ?
O40 V23 V22 87.79(8) . . ?
O24 V23 V22 121.64(8) . . ?
F2 V23 V22 44.82(6) . . ?
V24 V23 V22 108.97(3) 2_757 . ?
O22 V22 O33 102.50(15) . . ?
O22 V22 O26 103.70(17) . 2_757 ?
O33 V22 O26 95.50(13) . 2_757 ?
O22 V22 O32 99.85(15) . . ?
O33 V22 O32 156.88(13) . . ?
O26 V22 O32 84.80(13) 2_757 . ?
O22 V22 O31 99.68(17) . . ?
O33 V22 O31 84.21(14) . . ?
O26 V22 O31 156.08(13) 2_757 . ?
O32 V22 O31 86.33(13) . . ?
O22 V22 F2 172.68(14) . . ?
O33 V22 F2 81.62(11) . . ?
O26 V22 F2 81.73(11) 2_757 . ?
O32 V22 F2 75.54(11) . . ?
O31 V22 F2 74.55(11) . . ?
O22 V22 V23 130.31(12) . . ?
O33 V22 V23 126.96(10) . . ?
O26 V22 V23 78.49(9) 2_757 . ?
O32 V22 V23 30.46(9) . . ?
O31 V22 V23 82.62(9) . . ?
F2 V22 V23 45.35(6) . . ?
O22 V22 V21 130.08(14) . . ?
O33 V22 V21 78.82(10) . . ?
O26 V22 V21 126.04(9) 2_757 . ?
O32 V22 V21 82.36(10) . . ?
O31 V22 V21 30.40(9) . . ?
F2 V22 V21 44.31(7) . . ?
V23 V22 V21 64.64(2) . . ?
O3 V3 O12 103.30(16) . . ?
O3 V3 O16 103.82(15) . . ?
O12 V3 O16 99.45(14) . . ?
O3 V3 O20 101.48(15) . . ?
O12 V3 O20 95.35(14) . . ?
O16 V3 O20 146.73(13) . . ?
O3 V3 O4 100.00(15) . . ?
O12 V3 O4 156.63(14) . . ?
O16 V3 O4 76.58(13) . . ?
O20 V3 O4 78.05(12) . . ?
O3 V3 F1 174.75(14) . . ?
O12 V3 F1 78.60(12) . . ?
O16 V3 F1 80.55(11) . . ?
O20 V3 F1 73.39(11) . . ?
O4 V3 F1 78.02(11) . . ?
O3 V3 V4 105.07(12) . . ?
O12 V3 V4 133.92(11) . . ?
O16 V3 V4 38.60(10) . . ?
O20 V3 V4 113.39(9) . . ?
O4 V3 V4 37.98(8) . . ?
F1 V3 V4 76.43(7) . . ?
O7 V5 O6 105.33(17) . . ?
O7 V5 O16 106.38(15) . . ?
O6 V5 O16 96.01(14) . . ?
O7 V5 O17 106.79(15) . 2_666 ?
O6 V5 O17 95.72(14) . 2_666 ?
O16 V5 O17 140.29(14) . 2_666 ?
O7 V5 O14 101.92(15) . . ?
O6 V5 O14 152.73(14) . . ?
O16 V5 O14 75.02(12) . . ?
O17 V5 O14 77.30(12) 2_666 . ?
O7 V5 V4 117.79(12) . . ?
O6 V5 V4 122.92(11) . . ?
O16 V5 V4 38.79(10) . . ?
O17 V5 V4 104.95(10) 2_666 . ?
O14 V5 V4 38.42(8) . . ?
O7 V5 V1 110.92(12) . 2_666 ?
O6 V5 V1 129.06(11) . 2_666 ?
O16 V5 V1 106.39(10) . 2_666 ?
O17 V5 V1 40.36(9) 2_666 2_666 ?
O14 V5 V1 37.08(8) . 2_666 ?
V4 V5 V1 67.70(3) . 2_666 ?
O5 V4 O13 104.98(17) . . ?
O5 V4 O4 105.51(14) . . ?
O13 V4 O4 94.81(14) . . ?
O5 V4 O14 104.72(14) . . ?
O13 V4 O14 96.07(14) . . ?
O4 V4 O14 143.86(13) . . ?
O5 V4 O16 104.61(16) . . ?
O13 V4 O16 150.41(14) . . ?
O4 V4 O16 77.46(13) . . ?
O14 V4 O16 76.15(13) . . ?
O5 V4 V5 118.79(13) . . ?
O13 V4 V5 123.42(11) . . ?
O4 V4 V5 105.25(9) . . ?
O14 V4 V5 41.49(9) . . ?
O16 V4 V5 36.89(8) . . ?
O5 V4 V3 109.27(12) . . ?
O13 V4 V3 129.51(10) . . ?
O4 V4 V3 40.95(9) . . ?
O14 V4 V3 109.42(10) . . ?
O16 V4 V3 36.51(8) . . ?
V5 V4 V3 67.93(3) . . ?
V21 F2 V22 91.01(9) . . ?
V21 F2 V23 98.64(9) . . ?
V22 F2 V23 89.83(9) . . ?
V1 F1 V2 90.91(9) . . ?
V1 F1 V3 97.72(10) . . ?
V2 F1 V3 89.72(10) . . ?
V23 O36 V25 129.43(17) 2_757 . ?
V23 O36 V24 105.71(15) 2_757 . ?
V25 O36 V24 103.72(14) . . ?
V1 O14 V4 126.35(17) 2_666 . ?
V1 O14 V5 102.36(13) 2_666 . ?
V4 O14 V5 100.08(13) . . ?
V6 O4 V4 140.86(18) . . ?
V6 O4 V3 112.66(15) . . ?
V4 O4 V3 101.07(14) . . ?
V21 O34 V24 126.81(18) . . ?
V21 O34 V25 103.74(13) . . ?
V24 O34 V25 101.37(14) . . ?
V6 O17 V5 137.87(17) . 2_666 ?
V6 O17 V1 113.46(16) . . ?
V5 O17 V1 102.54(13) 2_666 . ?
C45 O43 V26 121.5(3) . . ?
V26 O37 V25 139.49(17) . . ?
V26 O37 V21 111.90(15) . . ?
V25 O37 V21 100.98(13) . . ?
V25 O26 V22 139.85(18) . 2_757 ?
V3 O16 V5 129.56(16) . . ?
V3 O16 V4 104.89(14) . . ?
V5 O16 V4 104.32(14) . . ?
C52 O41 V6 123.8(3) . . ?
V24 O33 V22 137.63(17) . . ?
V3 O12 V2 116.10(17) . . ?
V1 O20 V3 110.13(14) . . ?
V1 O20 V6 95.41(13) . . ?
V3 O20 V6 94.37(11) . . ?
V26 O24 V24 143.21(17) . 2_757 ?
V26 O24 V23 112.51(15) . . ?
V24 O24 V23 100.29(14) 2_757 . ?
V23 O40 V21 110.45(13) . . ?
V23 O40 V26 94.61(12) . . ?
V21 O40 V26 94.74(12) . . ?
V4 O13 V2 137.97(18) . 2_666 ?
V5 O6 V2 140.03(19) . . ?
V1 O11 V2 113.79(16) . . ?
V23 O32 V22 113.78(16) . . ?
C47 N2 C42 118.9(4) . . ?
C47 N2 V26 115.1(3) . . ?
C42 N2 V26 125.6(3) . . ?
V21 O31 V22 113.59(16) . . ?
C49 N1 C40 119.6(4) . . ?
C49 N1 V6 125.7(3) . . ?
C40 N1 V6 114.7(3) . . ?
C53 C38 C49 119.1(4) . . ?
C53 C38 H38 120.4 . . ?
C49 C38 H38 120.4 . . ?
C59 N5 C60 122.7(5) . . ?
C59 N5 H3A 116(6) . . ?
C60 N5 H3A 121(6) . . ?
N1 C40 C48 122.6(4) . . ?
N1 C40 C52 113.5(4) . . ?
C48 C40 C52 123.9(4) . . ?
C66 N4 C46 118.1(5) . . ?
C66 N4 H1A 116(3) . . ?
C46 N4 H1A 125(3) . . ?
N2 C42 C51 121.1(4) . . ?
N2 C42 H42 119.5 . . ?
C51 C42 H42 119.5 . . ?
C66 C44 C57 122.4(4) . . ?
C66 C44 H44 118.8 . . ?
C57 C44 H44 118.8 . . ?
O44 C45 O43 122.9(4) . . ?
O44 C45 C47 123.8(4) . . ?
O43 C45 C47 113.2(4) . . ?
C58 C46 N4 120.4(4) . . ?
C58 C46 H46 119.8 . . ?
N4 C46 H46 119.8 . . ?
N2 C47 C62 123.0(4) . . ?
N2 C47 C45 112.6(4) . . ?
C62 C47 C45 124.4(4) . . ?
C40 C48 C53 117.6(4) . . ?
C40 C48 H48 121.2 . . ?
C53 C48 H48 121.2 . . ?
N1 C49 C38 121.3(4) . . ?
N1 C49 H49 119.3 . . ?
C38 C49 H49 119.3 . . ?
C56 C51 C42 119.3(4) . . ?
C56 C51 H51 120.3 . . ?
C42 C51 H51 120.3 . . ?
O42 C52 O41 124.9(4) . . ?
O42 C52 C40 122.8(4) . . ?
O41 C52 C40 112.3(4) . . ?
C38 C53 C48 119.7(4) . . ?
C38 C53 H53 120.1 . . ?
C48 C53 H53 120.1 . . ?
C59 C54 C90 119.1(5) . . ?
C59 C54 H54 120.5 . . ?
C90 C54 H54 120.5 . . ?
C60 C55 C90 119.4(5) . . ?
C60 C55 H55 120.3 . . ?
C90 C55 H55 120.3 . . ?
C51 C56 C62 119.8(4) . . ?
C51 C56 H56 120.1 . . ?
C62 C56 H56 120.1 . . ?
C44 C57 C58 119.6(4) . . ?
C44 C57 H57 120.2 . . ?
C58 C57 H57 120.2 . . ?
C57 C58 C46 118.9(5) . . ?
C57 C58 H58 120.5 . . ?
C46 C58 H58 120.5 . . ?
N5 C59 C54 119.9(5) . . ?
N5 C59 H59 120.1 . . ?
C54 C59 H59 120.1 . . ?
N5 C60 C55 119.1(5) . . ?
N5 C60 H60 120.4 . . ?
C55 C60 H60 120.4 . . ?
C55 C90 C54 119.8(5) . . ?
C55 C90 H90 120.1 . . ?
C54 C90 H90 120.1 . . ?
C47 C62 C56 117.7(4) . . ?
C47 C62 H62 121.2 . . ?
C56 C62 H62 121.2 . . ?
C67 N6 C75 141.7(16) . . ?
C67 N6 C75Q 112.1(9) . . ?
C75 N6 C75Q 30.3(12) . . ?
C67 N6 H2A 111(4) . . ?
C75 N6 H2A 108(4) . . ?
C75Q N6 H2A 136(4) . . ?
C44 C66 N4 120.6(5) . . ?
C44 C66 H66 119.7 . . ?
N4 C66 H66 119.7 . . ?
C70 C67 N6 126.1(9) . . ?
C70 C67 H67 117.0 . . ?
N6 C67 H67 117.0 . . ?
C71 C70 C67 121.0(12) . . ?
C71 C70 H70 119.5 . . ?
C67 C70 H70 119.5 . . ?
C73 C71 C70 125.5(11) . . ?
C73 C71 H71 117.2 . . ?
C70 C71 H71 117.2 . . ?
C75P C73 C71 152.6(15) . . ?
C75P C73 C75Q 37.3(11) . . ?
C71 C73 C75Q 116.7(9) . . ?
C75Q C75 N6 75(3) . . ?
C75Q C75 C75P 32(2) . . ?
N6 C75 C75P 107(3) . . ?
C75Q C75P C73 101(2) . . ?
C75Q C75P C75 23.7(14) . . ?
C73 C75P C75 125(2) . . ?
C75 C75Q C75P 124(3) . . ?
C75 C75Q N6 74(3) . . ?
C75P C75Q N6 159(2) . . ?
C75 C75Q C73 165(3) . . ?
C75P C75Q C73 41.4(15) . . ?
N6 C75Q C73 118.5(11) . . ?
C3P N3 C5P 88(2) . . ?
C3P N3 C1O 113(2) . . ?
C5P N3 C1O 29.4(11) . . ?
C3P N3 C5O 12.3(15) . . ?
C5P N3 C5O 94.0(18) . . ?
C1O N3 C5O 116.5(15) . . ?
C5P C1O N3 62(2) . . ?
C5P C1O C2O 82(2) . . ?
N3 C1O C2O 125.2(16) . . ?
C5P C1O C4P 57(2) . . ?
N3 C1O C4P 113.0(16) . . ?
C2O C1O C4P 26.8(8) . . ?
C5P C1O C3P 45(2) . . ?
N3 C1O C3P 20.7(8) . . ?
C2O C1O C3P 106.2(13) . . ?
C4P C1O C3P 92.3(12) . . ?
C1P C5O C3P 157(3) . . ?
C1P C5O N3 162(2) . . ?
C3P C5O N3 11.1(14) . . ?
C1P C5O C4O 41.1(16) . . ?
C3P C5O C4O 118.8(19) . . ?
N3 C5O C4O 120.6(14) . . ?
C1P C5O C5P 123(2) . . ?
C3P C5O C5P 34.7(14) . . ?
N3 C5O C5P 39.4(10) . . ?
C4O C5O C5P 84.2(11) . . ?
C1P C5O C2P 32.1(16) . . ?
C3P C5O C2P 126.1(18) . . ?
N3 C5O C2P 129.7(11) . . ?
C4O C5O C2P 11.1(9) . . ?
C5P C5O C2P 91.5(9) . . ?
C4P C2O C3O 60.5(19) . . ?
C4P C2O C1O 90(2) . . ?
C3O C2O C1O 113.8(15) . . ?
C4P C2O C5P 66(2) . . ?
C3O C2O C5P 91.6(15) . . ?
C1O C2O C5P 26.4(9) . . ?
C4P C2O N3P 47.0(16) . . ?
C3O C2O N3P 15.6(9) . . ?
C1O C2O N3P 116.4(15) . . ?
C5P C2O N3P 91.1(14) . . ?
N3P C3O C4P 99(3) . . ?
N3P C3O C2O 130(3) . . ?
C4P C3O C2O 33.7(10) . . ?
N3P C3O C4O 80(2) . . ?
C4P C3O C4O 115.7(15) . . ?
C2O C3O C4O 126.2(18) . . ?
N3P C3O C2P 60(2) . . ?
C4P C3O C2P 126.6(17) . . ?
C2O C3O C2P 147.5(16) . . ?
C4O C3O C2P 23.0(8) . . ?
N3P C3O C5P 115(2) . . ?
C4P C3O C5P 40.8(10) . . ?
C2O C3O C5P 48.0(11) . . ?
C4O C3O C5P 80.7(12) . . ?
C2P C3O C5P 99.7(13) . . ?
C2P C4O C1P 118(3) . . ?
C2P C4O C3O 95(3) . . ?
C1P C4O C3O 144(3) . . ?
C2P C4O C5O 143(3) . . ?
C1P C4O C5O 27.6(12) . . ?
C3O C4O C5O 117(2) . . ?
C2P C4O N3P 73(2) . . ?
C1P C4O N3P 153.6(18) . . ?
C3O C4O N3P 25.0(7) . . ?
C5O C4O N3P 131.1(17) . . ?
C2P C4O C3P 153(3) . . ?
C1P C4O C3P 47.3(16) . . ?
C3O C4O C3P 96.9(15) . . ?
C5O C4O C3P 20.1(8) . . ?
N3P C4O C3P 111.4(13) . . ?
N3 C3P C5O 157(3) . . ?
N3 C3P C5P 63(2) . . ?
C5O C3P C5P 127(2) . . ?
N3 C3P C1P 161(2) . . ?
C5O C3P C1P 11.1(15) . . ?
C5P C3P C1P 116.6(14) . . ?
N3 C3P C1O 45.9(17) . . ?
C5O C3P C1O 136.3(18) . . ?
C5P C3P C1O 20.5(10) . . ?
C1P C3P C1O 127.8(11) . . ?
N3 C3P C4O 138(2) . . ?
C5O C3P C4O 41.2(15) . . ?
C5P C3P C4O 86.2(11) . . ?
C1P C3P C4O 31.3(7) . . ?
C1O C3P C4O 96.6(8) . . ?
C3O N3P C4P 55(2) . . ?
C3O N3P C2P 97(2) . . ?
C4P N3P C2P 123.9(17) . . ?
C3O N3P C4O 75(2) . . ?
C4P N3P C4O 100.1(15) . . ?
C2P N3P C4O 25.4(8) . . ?
C3O N3P C2O 34.4(18) . . ?
C4P N3P C2O 22.6(8) . . ?
C2P N3P C2O 122.8(19) . . ?
C4O N3P C2O 97.4(16) . . ?
C4O C2P N3P 81(3) . . ?
C4O C2P C1P 39(2) . . ?
N3P C2P C1P 116(2) . . ?
C4O C2P C3O 62(2) . . ?
N3P C2P C3O 22.6(7) . . ?
C1P C2P C3O 100(2) . . ?
C4O C2P C5O 26(2) . . ?
N3P C2P C5O 100.6(18) . . ?
C1P C2P C5O 15.4(8) . . ?
C3O C2P C5O 84.7(16) . . ?
C5O C1P C4O 111(3) . . ?
C5O C1P C2P 132(2) . . ?
C4O C1P C2P 23.1(12) . . ?
C5O C1P C3P 11.7(15) . . ?
C4O C1P C3P 101.4(18) . . ?
C2P C1P C3P 121.5(13) . . ?
C2O C4P C3O 86(2) . . ?
C2O C4P C5P 85(2) . . ?
C3O C4P C5P 106.3(15) . . ?
C2O C4P N3P 110(2) . . ?
C3O C4P N3P 26.4(10) . . ?
C5P C4P N3P 116.5(13) . . ?
C2O C4P C1O 63.0(18) . . ?
C3O C4P C1O 112.2(16) . . ?
C5P C4P C1O 24.4(10) . . ?
N3P C4P C1O 131.6(12) . . ?
C1O C5P N3 88(3) . . ?
C1O C5P C3P 114(3) . . ?
N3 C5P C3P 29.6(9) . . ?
C1O C5P C4P 98(3) . . ?
N3 C5P C4P 148.4(19) . . ?
C3P C5P C4P 125.0(18) . . ?
C1O C5P C2O 72(2) . . ?
N3 C5P C2O 133.1(18) . . ?
C3P C5P C2O 126.4(16) . . ?
C4P C5P C2O 28.9(8) . . ?
C1O C5P C5O 123(3) . . ?
N3 C5P C5O 46.5(14) . . ?
C3P C5P C5O 18.1(10) . . ?
C4P C5P C5O 106.9(14) . . ?
C2O C5P C5O 111.9(13) . . ?
C1O C5P C3O 107(3) . . ?
N3 C5P C3O 115.7(16) . . ?
C3P C5P C3O 93.5(14) . . ?
C4P C5P C3O 32.9(8) . . ?
C2O C5P C3O 40.4(10) . . ?
C5O C5P C3O 76.0(10) . . ?

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 V6 O4 V4 29.4(3) . . . . ?
O17 V6 O4 V4 -77.3(3) . . . . ?
O41 V6 O4 V4 131.5(3) . . . . ?
N1 V6 O4 V4 174.7(3) . . . . ?
O20 V6 O4 V4 -146.4(3) . . . . ?
O8 V6 O4 V3 176.84(16) . . . . ?
O17 V6 O4 V3 70.11(17) . . . . ?
O41 V6 O4 V3 -81.04(16) . . . . ?
N1 V6 O4 V3 -37.8(4) . . . . ?
O20 V6 O4 V3 1.06(13) . . . . ?
O8 V6 O17 V5 -30.3(3) . . . 2_666 ?
O4 V6 O17 V5 75.9(3) . . . 2_666 ?
O41 V6 O17 V5 -173.1(2) . . . 2_666 ?
N1 V6 O17 V5 -124.4(3) . . . 2_666 ?
O20 V6 O17 V5 145.6(3) . . . 2_666 ?
O8 V6 O17 V1 -176.67(16) . . . . ?
O4 V6 O17 V1 -70.53(17) . . . . ?
O41 V6 O17 V1 40.6(3) . . . . ?
N1 V6 O17 V1 89.22(17) . . . . ?
O20 V6 O17 V1 -0.80(13) . . . . ?
O28 V26 O37 V25 -38.4(3) . . . . ?
O24 V26 O37 V25 70.3(3) . . . . ?
O43 V26 O37 V25 -138.9(3) . . . . ?
N2 V26 O37 V25 174.7(2) . . . . ?
O40 V26 O37 V25 141.2(3) . . . . ?
O28 V26 O37 V21 179.70(17) . . . . ?
O24 V26 O37 V21 -71.59(17) . . . . ?
O43 V26 O37 V21 79.19(16) . . . . ?
N2 V26 O37 V21 32.8(4) . . . . ?
O40 V26 O37 V21 -0.62(13) . . . . ?
O27 V25 O26 V22 146.4(3) . . . 2_757 ?
O36 V25 O26 V22 37.6(3) . . . 2_757 ?
O37 V25 O26 V22 -105.6(3) . . . 2_757 ?
O34 V25 O26 V22 -32.3(5) . . . 2_757 ?
V24 V25 O26 V22 7.1(3) . . . 2_757 ?
V21 V25 O26 V22 -79.5(3) . . . 2_757 ?
O25 V24 O33 V22 154.8(3) . . . . ?
O34 V24 O33 V22 44.4(3) . . . . ?
O24 V24 O33 V22 -99.2(3) 2_757 . . . ?
O36 V24 O33 V22 -27.2(5) . . . . ?
V25 V24 O33 V22 12.2(3) . . . . ?
V23 V24 O33 V22 -75.6(3) 2_757 . . . ?
O3 V3 O12 V2 178.17(17) . . . . ?
O16 V3 O12 V2 71.43(19) . . . . ?
O20 V3 O12 V2 -78.67(18) . . . . ?
O4 V3 O12 V2 -6.6(4) . . . . ?
F1 V3 O12 V2 -6.84(15) . . . . ?
V4 V3 O12 V2 51.4(2) . . . . ?
O28 V26 O24 V24 31.3(3) . . . 2_757 ?
O37 V26 O24 V24 -77.6(3) . . . 2_757 ?
O43 V26 O24 V24 174.0(2) . . . 2_757 ?
N2 V26 O24 V24 127.5(3) . . . 2_757 ?
O40 V26 O24 V24 -148.6(3) . . . 2_757 ?
O28 V26 O24 V23 -177.42(15) . . . . ?
O37 V26 O24 V23 73.70(16) . . . . ?
O43 V26 O24 V23 -34.7(3) . . . . ?
N2 V26 O24 V23 -81.23(15) . . . . ?
O40 V26 O24 V23 2.74(12) . . . . ?
O5 V4 O13 V2 -152.4(2) . . . 2_666 ?
O4 V4 O13 V2 100.1(3) . . . 2_666 ?
O14 V4 O13 V2 -45.4(3) . . . 2_666 ?
O16 V4 O13 V2 27.2(4) . . . 2_666 ?
V5 V4 O13 V2 -11.7(3) . . . 2_666 ?
V3 V4 O13 V2 76.0(3) . . . 2_666 ?
O7 V5 O6 V2 -147.5(3) . . . . ?
O16 V5 O6 V2 -38.7(3) . . . . ?
O17 V5 O6 V2 103.3(3) 2_666 . . . ?
O14 V5 O6 V2 30.0(5) . . . . ?
V4 V5 O6 V2 -8.6(3) . . . . ?
V1 V5 O6 V2 78.1(3) 2_666 . . . ?
O1 V1 O11 V2 179.78(17) . . . . ?
O14 V1 O11 V2 -73.80(18) 2_666 . . . ?
O20 V1 O11 V2 79.08(17) . . . . ?
O17 V1 O11 V2 8.1(5) . . . . ?
F1 V1 O11 V2 5.40(15) . . . . ?
V5 V1 O11 V2 -49.6(2) 2_666 . . . ?
O23 V23 O32 V22 -179.28(18) . . . . ?
O36 V23 O32 V22 71.94(19) 2_757 . . . ?
O40 V23 O32 V22 -78.76(18) . . . . ?
O24 V23 O32 V22 -9.1(5) . . . . ?
F2 V23 O32 V22 -6.51(15) . . . . ?
V24 V23 O32 V22 52.3(3) 2_757 . . . ?
O21 V21 O31 V22 178.38(17) . . . . ?
O34 V21 O31 V22 -73.97(18) . . . . ?
O40 V21 O31 V22 77.94(17) . . . . ?
O37 V21 O31 V22 7.4(5) . . . . ?
F2 V21 O31 V22 5.05(14) . . . . ?
V25 V21 O31 V22 -51.4(2) . . . . ?
C49 N1 C40 C48 -0.9(6) . . . . ?
V6 N1 C40 C48 -178.2(3) . . . . ?
C49 N1 C40 C52 178.7(4) . . . . ?
V6 N1 C40 C52 1.4(5) . . . . ?
C47 N2 C42 C51 -0.1(6) . . . . ?
V26 N2 C42 C51 172.6(3) . . . . ?
V26 O43 C45 O44 166.3(3) . . . . ?
V26 O43 C45 C47 -16.1(4) . . . . ?
C66 N4 C46 C58 1.0(8) . . . . ?
C42 N2 C47 C62 3.1(6) . . . . ?
V26 N2 C47 C62 -170.4(3) . . . . ?
C42 N2 C47 C45 -175.5(4) . . . . ?
V26 N2 C47 C45 11.0(4) . . . . ?
O44 C45 C47 N2 179.5(4) . . . . ?
O43 C45 C47 N2 2.1(5) . . . . ?
O44 C45 C47 C62 1.0(7) . . . . ?
O43 C45 C47 C62 -176.5(4) . . . . ?
N1 C40 C48 C53 1.6(7) . . . . ?
C52 C40 C48 C53 -178.0(4) . . . . ?
C40 N1 C49 C38 -0.8(7) . . . . ?
V6 N1 C49 C38 176.1(3) . . . . ?
C53 C38 C49 N1 1.9(7) . . . . ?
N2 C42 C51 C56 -3.3(7) . . . . ?
V6 O41 C52 O42 -174.6(3) . . . . ?
V6 O41 C52 C40 4.8(5) . . . . ?
N1 C40 C52 O42 175.7(4) . . . . ?
C48 C40 C52 O42 -4.7(7) . . . . ?
N1 C40 C52 O41 -3.8(5) . . . . ?
C48 C40 C52 O41 175.9(4) . . . . ?
C49 C38 C53 C48 -1.3(7) . . . . ?
C40 C48 C53 C38 -0.4(7) . . . . ?
C42 C51 C56 C62 3.8(7) . . . . ?
C66 C44 C57 C58 0.2(8) . . . . ?
C44 C57 C58 C46 -0.1(7) . . . . ?
N4 C46 C58 C57 -0.5(8) . . . . ?
C60 N5 C59 C54 0.0(7) . . . . ?
C90 C54 C59 N5 -0.9(7) . . . . ?
C59 N5 C60 C55 0.4(7) . . . . ?
C90 C55 C60 N5 0.0(8) . . . . ?
C60 C55 C90 C54 -0.9(8) . . . . ?
C59 C54 C90 C55 1.3(7) . . . . ?
N2 C47 C62 C56 -2.5(6) . . . . ?
C45 C47 C62 C56 175.9(4) . . . . ?
C51 C56 C62 C47 -1.0(6) . . . . ?
C57 C44 C66 N4 0.3(8) . . . . ?
C46 N4 C66 C44 -0.9(8) . . . . ?
C75 N6 C67 C70 -7(2) . . . . ?
C75Q N6 C67 C70 0.9(12) . . . . ?
N6 C67 C70 C71 -1.1(15) . . . . ?
C67 C70 C71 C73 -1.3(16) . . . . ?
C70 C71 C73 C75P 19(3) . . . . ?
C70 C71 C73 C75Q 3.2(14) . . . . ?
C67 N6 C75 C75Q 16(4) . . . . ?
C67 N6 C75 C75P 10(3) . . . . ?
C75Q N6 C75 C75P -6.0(14) . . . . ?
C71 C73 C75P C75Q -24(4) . . . . ?
C71 C73 C75P C75 -20(4) . . . . ?
C75Q C73 C75P C75 4.1(15) . . . . ?
N6 C75 C75P C75Q 11(3) . . . . ?
C75Q C75 C75P C73 -10(4) . . . . ?
N6 C75 C75P C73 1(3) . . . . ?
N6 C75 C75Q C75P -169(3) . . . . ?
C75P C75 C75Q N6 169(3) . . . . ?
N6 C75 C75Q C73 -148(10) . . . . ?
C75P C75 C75Q C73 21(8) . . . . ?
C73 C75P C75Q C75 172(3) . . . . ?
C73 C75P C75Q N6 22(6) . . . . ?
C75 C75P C75Q N6 -150(7) . . . . ?
C75 C75P C75Q C73 -172(3) . . . . ?
C67 N6 C75Q C75 -170(2) . . . . ?
C67 N6 C75Q C75P -15(5) . . . . ?
C75 N6 C75Q C75P 154(6) . . . . ?
C67 N6 C75Q C73 1.0(12) . . . . ?
C75 N6 C75Q C73 171(3) . . . . ?
C75P C73 C75Q C75 -27(10) . . . . ?
C71 C73 C75Q C75 141(10) . . . . ?
C71 C73 C75Q C75P 168(2) . . . . ?
C75P C73 C75Q N6 -171(2) . . . . ?
C71 C73 C75Q N6 -3.0(13) . . . . ?
C3P N3 C1O C5P -30(3) . . . . ?
C5O N3 C1O C5P -44(3) . . . . ?
C3P N3 C1O C2O 25(3) . . . . ?
C5P N3 C1O C2O 56(3) . . . . ?
C5O N3 C1O C2O 12(3) . . . . ?
C3P N3 C1O C4P -2(3) . . . . ?
C5P N3 C1O C4P 28(2) . . . . ?
C5O N3 C1O C4P -15.3(19) . . . . ?
C5P N3 C1O C3P 30(3) . . . . ?
C5O N3 C1O C3P -13.1(17) . . . . ?
C3P N3 C5O C1P -81(10) . . . . ?
C5P N3 C5O C1P -22(7) . . . . ?
C1O N3 C5O C1P -2(7) . . . . ?
C5P N3 C5O C3P 59(7) . . . . ?
C1O N3 C5O C3P 78(7) . . . . ?
C3P N3 C5O C4O -84(7) . . . . ?
C5P N3 C5O C4O -25.2(19) . . . . ?
C1O N3 C5O C4O -5(2) . . . . ?
C3P N3 C5O C5P -59(7) . . . . ?
C1O N3 C5O C5P 19.8(13) . . . . ?
C3P N3 C5O C2P -76(7) . . . . ?
C5P N3 C5O C2P -17.2(19) . . . . ?
C1O N3 C5O C2P 3(2) . . . . ?
C5P C1O C2O C4P -23(3) . . . . ?
N3 C1O C2O C4P -70(2) . . . . ?
C3P C1O C2O C4P -61.3(19) . . . . ?
C5P C1O C2O C3O 35(3) . . . . ?
N3 C1O C2O C3O -13(3) . . . . ?
C4P C1O C2O C3O 57(2) . . . . ?
C3P C1O C2O C3O -4(2) . . . . ?
N3 C1O C2O C5P -48(2) . . . . ?
C4P C1O C2O C5P 23(3) . . . . ?
C3P C1O C2O C5P -39(2) . . . . ?
C5P C1O C2O N3P 18(3) . . . . ?
N3 C1O C2O N3P -30(3) . . . . ?
C4P C1O C2O N3P 40.5(17) . . . . ?
C3P C1O C2O N3P -20.7(18) . . . . ?
C4P C2O C3O N3P -27(3) . . . . ?
C1O C2O C3O N3P -103(3) . . . . ?
C5P C2O C3O N3P -88(3) . . . . ?
C1O C2O C3O C4P -76(2) . . . . ?
C5P C2O C3O C4P -61.0(19) . . . . ?
N3P C2O C3O C4P 27(3) . . . . ?
C4P C2O C3O C4O 83(3) . . . . ?
C1O C2O C3O C4O 7(3) . . . . ?
C5P C2O C3O C4O 22(3) . . . . ?
N3P C2O C3O C4O 110(4) . . . . ?
C4P C2O C3O C2P 69(4) . . . . ?
C1O C2O C3O C2P -6(5) . . . . ?
C5P C2O C3O C2P 8(4) . . . . ?
N3P C2O C3O C2P 97(5) . . . . ?
C4P C2O C3O C5P 61.0(19) . . . . ?
C1O C2O C3O C5P -14.8(12) . . . . ?
N3P C2O C3O C5P 88(3) . . . . ?
N3P C3O C4O C2P -28(3) . . . . ?
C4P C3O C4O C2P -124(3) . . . . ?
C2O C3O C4O C2P -162(3) . . . . ?
C5P C3O C4O C2P -146(2) . . . . ?
N3P C3O C4O C1P 131(3) . . . . ?
C4P C3O C4O C1P 35(5) . . . . ?
C2O C3O C4O C1P -3(5) . . . . ?
C2P C3O C4O C1P 159(4) . . . . ?
C5P C3O C4O C1P 14(3) . . . . ?
N3P C3O C4O C5O 132(2) . . . . ?
C4P C3O C4O C5O 36(3) . . . . ?
C2O C3O C4O C5O -1(3) . . . . ?
C2P C3O C4O C5O 160(3) . . . . ?
C5P C3O C4O C5O 14.8(16) . . . . ?
C4P C3O C4O N3P -96(3) . . . . ?
C2O C3O C4O N3P -133(3) . . . . ?
C2P C3O C4O N3P 28(3) . . . . ?
C5P C3O C4O N3P -117(2) . . . . ?
N3P C3O C4O C3P 128(2) . . . . ?
C4P C3O C4O C3P 32(3) . . . . ?
C2O C3O C4O C3P -6(3) . . . . ?
C2P C3O C4O C3P 156(3) . . . . ?
C5P C3O C4O C3P 10.6(11) . . . . ?
C1P C5O C4O C2P -32(4) . . . . ?
C3P C5O C4O C2P 134(4) . . . . ?
N3 C5O C4O C2P 147(4) . . . . ?
C5P C5O C4O C2P 131(4) . . . . ?
C3P C5O C4O C1P 166(4) . . . . ?
N3 C5O C4O C1P 179(3) . . . . ?
C5P C5O C4O C1P 163(2) . . . . ?
C2P C5O C4O C1P 32(4) . . . . ?
C1P C5O C4O C3O -178(3) . . . . ?
C3P C5O C4O C3O -12(3) . . . . ?
N3 C5O C4O C3O 0(2) . . . . ?
C5P C5O C4O C3O -15.5(16) . . . . ?
C2P C5O C4O C3O -146(5) . . . . ?
C1P C5O C4O N3P -154(3) . . . . ?
C3P C5O C4O N3P 12(3) . . . . ?
N3 C5O C4O N3P 25(3) . . . . ?
C5P C5O C4O N3P 9(2) . . . . ?
C2P C5O C4O N3P -122(5) . . . . ?
C1P C5O C4O C3P -166(4) . . . . ?
N3 C5O C4O C3P 12.7(16) . . . . ?
C5P C5O C4O C3P -3.1(19) . . . . ?
C2P C5O C4O C3P -134(4) . . . . ?
C5P N3 C3P C5O -122(7) . . . . ?
C1O N3 C3P C5O -107(7) . . . . ?
C1O N3 C3P C5P 14.4(15) . . . . ?
C5O N3 C3P C5P 122(7) . . . . ?
C5P N3 C3P C1P -93(7) . . . . ?
C1O N3 C3P C1P -79(7) . . . . ?
C5O N3 C3P C1P 29(5) . . . . ?
C5P N3 C3P C1O -14.4(15) . . . . ?
C5O N3 C3P C1O 107(7) . . . . ?
C5P N3 C3P C4O -46(3) . . . . ?
C1O N3 C3P C4O -32(4) . . . . ?
C5O N3 C3P C4O 75(7) . . . . ?
C1P C5O C3P N3 127(8) . . . . ?
C4O C5O C3P N3 102(7) . . . . ?
C5P C5O C3P N3 108(8) . . . . ?
C2P C5O C3P N3 112(7) . . . . ?
C1P C5O C3P C5P 19(9) . . . . ?
N3 C5O C3P C5P -108(8) . . . . ?
C4O C5O C3P C5P -5(3) . . . . ?
C2P C5O C3P C5P 4(4) . . . . ?
N3 C5O C3P C1P -127(8) . . . . ?
C4O C5O C3P C1P -24(6) . . . . ?
C5P C5O C3P C1P -19(9) . . . . ?
C2P C5O C3P C1P -14(6) . . . . ?
C1P C5O C3P C1O 44(9) . . . . ?
N3 C5O C3P C1O -83(7) . . . . ?
C4O C5O C3P C1O 19(4) . . . . ?
C5P C5O C3P C1O 24.8(15) . . . . ?
C2P C5O C3P C1O 29(4) . . . . ?
C1P C5O C3P C4O 24(6) . . . . ?
N3 C5O C3P C4O -102(7) . . . . ?
C5P C5O C3P C4O 5(3) . . . . ?
C2P C5O C3P C4O 9.9(10) . . . . ?
C5P C1O C3P N3 141(4) . . . . ?
C2O C1O C3P N3 -159(3) . . . . ?
C4P C1O C3P N3 178(3) . . . . ?
C5P C1O C3P C5O -72(4) . . . . ?
N3 C1O C3P C5O 147(4) . . . . ?
C2O C1O C3P C5O -12(3) . . . . ?
C4P C1O C3P C5O -35(3) . . . . ?
N3 C1O C3P C5P -141(4) . . . . ?
C2O C1O C3P C5P 60(3) . . . . ?
C4P C1O C3P C5P 37(3) . . . . ?
C5P C1O C3P C1P -63(3) . . . . ?
N3 C1O C3P C1P 156(3) . . . . ?
C2O C1O C3P C1P -2.3(19) . . . . ?
C4P C1O C3P C1P -25.6(16) . . . . ?
C5P C1O C3P C4O -60(3) . . . . ?
N3 C1O C3P C4O 159(3) . . . . ?
C2O C1O C3P C4O 0.7(15) . . . . ?
C4P C1O C3P C4O -22.6(11) . . . . ?
C2P C4O C3P N3 141(6) . . . . ?
C1P C4O C3P N3 -153(3) . . . . ?
C3O C4O C3P N3 25(3) . . . . ?
C5O C4O C3P N3 -144(4) . . . . ?
N3P C4O C3P N3 46(3) . . . . ?
C2P C4O C3P C5O -75(6) . . . . ?
C1P C4O C3P C5O -9(2) . . . . ?
C3O C4O C3P C5O 169(3) . . . . ?
N3P C4O C3P C5O -170(3) . . . . ?
C2P C4O C3P C5P 101(5) . . . . ?
C1P C4O C3P C5P 166.9(18) . . . . ?
C3O C4O C3P C5P -15.5(16) . . . . ?
C5O C4O C3P C5P 176(3) . . . . ?
N3P C4O C3P C5P 5.6(17) . . . . ?
C2P C4O C3P C1P -66(5) . . . . ?
C3O C4O C3P C1P 178(2) . . . . ?
C5O C4O C3P C1P 9(2) . . . . ?
N3P C4O C3P C1P -161(2) . . . . ?
C2P C4O C3P C1O 119(5) . . . . ?
C1P C4O C3P C1O -175.5(15) . . . . ?
C3O C4O C3P C1O 2.2(14) . . . . ?
C5O C4O C3P C1O -167(2) . . . . ?
N3P C4O C3P C1O 23.3(16) . . . . ?
C2O C3O N3P C4P 15.0(19) . . . . ?
C4O C3O N3P C4P -114.8(15) . . . . ?
C2P C3O N3P C4P -127.1(14) . . . . ?
C5P C3O N3P C4P -39.7(12) . . . . ?
C4P C3O N3P C2P 127.1(14) . . . . ?
C2O C3O N3P C2P 142(2) . . . . ?
C4O C3O N3P C2P 12.4(12) . . . . ?
C5P C3O N3P C2P 87.4(17) . . . . ?
C4P C3O N3P C4O 114.8(15) . . . . ?
C2O C3O N3P C4O 130(3) . . . . ?
C2P C3O N3P C4O -12.4(12) . . . . ?
C5P C3O N3P C4O 75.0(15) . . . . ?
C4P C3O N3P C2O -15.0(19) . . . . ?
C4O C3O N3P C2O -130(3) . . . . ?
C2P C3O N3P C2O -142(2) . . . . ?
C5P C3O N3P C2O -55(2) . . . . ?
C2P C4O N3P C3O 150(3) . . . . ?
C1P C4O N3P C3O -90(6) . . . . ?
C5O C4O N3P C3O -62(3) . . . . ?
C3P C4O N3P C3O -58(2) . . . . ?
C2P C4O N3P C4P -161(2) . . . . ?
C1P C4O N3P C4P -41(6) . . . . ?
C3O C4O N3P C4P 49(2) . . . . ?
C5O C4O N3P C4P -13(3) . . . . ?
C3P C4O N3P C4P -9.0(19) . . . . ?
C1P C4O N3P C2P 120(6) . . . . ?
C3O C4O N3P C2P -150(3) . . . . ?
C5O C4O N3P C2P 148(3) . . . . ?
C3P C4O N3P C2P 152(3) . . . . ?
C2P C4O N3P C2O 176(2) . . . . ?
C1P C4O N3P C2O -64(6) . . . . ?
C3O C4O N3P C2O 26.0(18) . . . . ?
C5O C4O N3P C2O -36(2) . . . . ?
C3P C4O N3P C2O -31.7(15) . . . . ?
C4P C2O N3P C3O 147(4) . . . . ?
C1O C2O N3P C3O 84(3) . . . . ?
C5P C2O N3P C3O 92(3) . . . . ?
C3O C2O N3P C4P -147(4) . . . . ?
C1O C2O N3P C4P -63(2) . . . . ?
C5P C2O N3P C4P -55(2) . . . . ?
C4P C2O N3P C2P 100(2) . . . . ?
C3O C2O N3P C2P -46(3) . . . . ?
C1O C2O N3P C2P 38(2) . . . . ?
C5P C2O N3P C2P 45.5(18) . . . . ?
C4P C2O N3P C4O 98(2) . . . . ?
C3O C2O N3P C4O -48(3) . . . . ?
C1O C2O N3P C4O 35.7(17) . . . . ?
C5P C2O N3P C4O 43.6(14) . . . . ?
C1P C4O C2P N3P -154(2) . . . . ?
C3O C4O C2P N3P 12.2(12) . . . . ?
C5O C4O C2P N3P -138(3) . . . . ?
C3P C4O C2P N3P -105(5) . . . . ?
C3O C4O C2P C1P 166(3) . . . . ?
C5O C4O C2P C1P 16(2) . . . . ?
N3P C4O C2P C1P 154(2) . . . . ?
C3P C4O C2P C1P 49(4) . . . . ?
C1P C4O C2P C3O -166(3) . . . . ?
C5O C4O C2P C3O -150(4) . . . . ?
N3P C4O C2P C3O -12.2(12) . . . . ?
C3P C4O C2P C3O -117(5) . . . . ?
C1P C4O C2P C5O -16(2) . . . . ?
C3O C4O C2P C5O 150(4) . . . . ?
N3P C4O C2P C5O 138(3) . . . . ?
C3P C4O C2P C5O 33(3) . . . . ?
C3O N3P C2P C4O -29(3) . . . . ?
C4P N3P C2P C4O 23(3) . . . . ?
C2O N3P C2P C4O -4(3) . . . . ?
C3O N3P C2P C1P -47(3) . . . . ?
C4P N3P C2P C1P 5(3) . . . . ?
C4O N3P C2P C1P -17.8(17) . . . . ?
C2O N3P C2P C1P -22(2) . . . . ?
C4P N3P C2P C3O 51(2) . . . . ?
C4O N3P C2P C3O 29(3) . . . . ?
C2O N3P C2P C3O 24.3(18) . . . . ?
C3O N3P C2P C5O -46(2) . . . . ?
C4P N3P C2P C5O 5(2) . . . . ?
C4O N3P C2P C5O -17.4(18) . . . . ?
C2O N3P C2P C5O -21.8(17) . . . . ?
N3P C3O C2P C4O 147(3) . . . . ?
C4P C3O C2P C4O 68(3) . . . . ?
C2O C3O C2P C4O 28(4) . . . . ?
C5P C3O C2P C4O 35(2) . . . . ?
C4P C3O C2P N3P -79(3) . . . . ?
C2O C3O C2P N3P -119(5) . . . . ?
C4O C3O C2P N3P -147(3) . . . . ?
C5P C3O C2P N3P -113(2) . . . . ?
N3P C3O C2P C1P 139(2) . . . . ?
C4P C3O C2P C1P 60(3) . . . . ?
C2O C3O C2P C1P 19(4) . . . . ?
C4O C3O C2P C1P -8.7(18) . . . . ?
C5P C3O C2P C1P 25.8(15) . . . . ?
N3P C3O C2P C5O 135(2) . . . . ?
C4P C3O C2P C5O 56(3) . . . . ?
C2O C3O C2P C5O 15(4) . . . . ?
C4O C3O C2P C5O -12.7(19) . . . . ?
C5P C3O C2P C5O 21.9(12) . . . . ?
C3P C5O C1P C4O -33(8) . . . . ?
N3 C5O C1P C4O -4(8) . . . . ?
C5P C5O C1P C4O -21(3) . . . . ?
C2P C5O C1P C4O -11.1(16) . . . . ?
C3P C5O C1P C2P -22(9) . . . . ?
N3 C5O C1P C2P 7(8) . . . . ?
C4O C5O C1P C2P 11.1(16) . . . . ?
C5P C5O C1P C2P -9(4) . . . . ?
N3 C5O C1P C3P 29(5) . . . . ?
C4O C5O C1P C3P 33(8) . . . . ?
C5P C5O C1P C3P 13(6) . . . . ?
C2P C5O C1P C3P 22(9) . . . . ?
C2P C4O C1P C5O 159(3) . . . . ?
C3O C4O C1P C5O 3(4) . . . . ?
N3P C4O C1P C5O 49(6) . . . . ?
C3P C4O C1P C5O 6.5(16) . . . . ?
C3O C4O C1P C2P -156(5) . . . . ?
C5O C4O C1P C2P -159(3) . . . . ?
N3P C4O C1P C2P -110(6) . . . . ?
C3P C4O C1P C2P -152(3) . . . . ?
C2P C4O C1P C3P 152(3) . . . . ?
C3O C4O C1P C3P -4(3) . . . . ?
C5O C4O C1P C3P -6.5(16) . . . . ?
N3P C4O C1P C3P 42(6) . . . . ?
C4O C2P C1P C5O -27(4) . . . . ?
N3P C2P C1P C5O 1(3) . . . . ?
C3O C2P C1P C5O -15(3) . . . . ?
N3P C2P C1P C4O 29(3) . . . . ?
C3O C2P C1P C4O 12(2) . . . . ?
C5O C2P C1P C4O 27(4) . . . . ?
C4O C2P C1P C3P -32(3) . . . . ?
N3P C2P C1P C3P -4(2) . . . . ?
C3O C2P C1P C3P -20.2(17) . . . . ?
C5O C2P C1P C3P -5(2) . . . . ?
N3 C3P C1P C5O -80(10) . . . . ?
C5P C3P C1P C5O -163(8) . . . . ?
C1O C3P C1P C5O -143(8) . . . . ?
C4O C3P C1P C5O -149(8) . . . . ?
N3 C3P C1P C4O 69(7) . . . . ?
C5O C3P C1P C4O 149(8) . . . . ?
C5P C3P C1P C4O -15(2) . . . . ?
C1O C3P C1P C4O 5.7(19) . . . . ?
N3 C3P C1P C2P 81(7) . . . . ?
C5O C3P C1P C2P 161(8) . . . . ?
C5P C3P C1P C2P -2(2) . . . . ?
C1O C3P C1P C2P 18(2) . . . . ?
C4O C3P C1P C2P 12.4(12) . . . . ?
C1O C2O C4P C3O 117.5(12) . . . . ?
C5P C2O C4P C3O 106.7(13) . . . . ?
N3P C2O C4P C3O -9.7(12) . . . . ?
C3O C2O C4P C5P -106.7(13) . . . . ?
C1O C2O C4P C5P 10.8(12) . . . . ?
N3P C2O C4P C5P -116.5(16) . . . . ?
C3O C2O C4P N3P 9.7(12) . . . . ?
C1O C2O C4P N3P 127.2(13) . . . . ?
C5P C2O C4P N3P 116.5(16) . . . . ?
C3O C2O C4P C1O -117.5(12) . . . . ?
C5P C2O C4P C1O -10.8(12) . . . . ?
N3P C2O C4P C1O -127.2(13) . . . . ?
N3P C3O C4P C2O 159(3) . . . . ?
C4O C3O C4P C2O -117(3) . . . . ?
C2P C3O C4P C2O -141(3) . . . . ?
C5P C3O C4P C2O -84(2) . . . . ?
N3P C3O C4P C5P -117(3) . . . . ?
C2O C3O C4P C5P 84(2) . . . . ?
C4O C3O C4P C5P -34(3) . . . . ?
C2P C3O C4P C5P -57(3) . . . . ?
C2O C3O C4P N3P -159(3) . . . . ?
C4O C3O C4P N3P 84(3) . . . . ?
C2P C3O C4P N3P 60(3) . . . . ?
C5P C3O C4P N3P 117(3) . . . . ?
N3P C3O C4P C1O -142(2) . . . . ?
C2O C3O C4P C1O 58.6(19) . . . . ?
C4O C3O C4P C1O -59(3) . . . . ?
C2P C3O C4P C1O -82(3) . . . . ?
C5P C3O C4P C1O -25.1(11) . . . . ?
C3O N3P C4P C2O -22(3) . . . . ?
C2P N3P C4P C2O -95(3) . . . . ?
C4O N3P C4P C2O -85(2) . . . . ?
C2P N3P C4P C3O -72(3) . . . . ?
C4O N3P C4P C3O -63(2) . . . . ?
C2O N3P C4P C3O 22(3) . . . . ?
C3O N3P C4P C5P 73(3) . . . . ?
C2P N3P C4P C5P 0(3) . . . . ?
C4O N3P C4P C5P 10(2) . . . . ?
C2O N3P C4P C5P 95(3) . . . . ?
C3O N3P C4P C1O 49(3) . . . . ?
C2P N3P C4P C1O -23(3) . . . . ?
C4O N3P C4P C1O -14(3) . . . . ?
C2O N3P C4P C1O 72(3) . . . . ?
C5P C1O C4P C2O 153(3) . . . . ?
N3 C1O C4P C2O 123(2) . . . . ?
C3P C1O C4P C2O 122.6(19) . . . . ?
C5P C1O C4P C3O 80(3) . . . . ?
N3 C1O C4P C3O 50(2) . . . . ?
C2O C1O C4P C3O -73(2) . . . . ?
C3P C1O C4P C3O 49.7(19) . . . . ?
N3 C1O C4P C5P -30(2) . . . . ?
C2O C1O C4P C5P -153(3) . . . . ?
C3P C1O C4P C5P -31(2) . . . . ?
C5P C1O C4P N3P 59(3) . . . . ?
N3 C1O C4P N3P 29(3) . . . . ?
C2O C1O C4P N3P -94(3) . . . . ?
C3P C1O C4P N3P 28(2) . . . . ?
C2O C1O C5P N3 -137.0(14) . . . . ?
C4P C1O C5P N3 -149(2) . . . . ?
C3P C1O C5P N3 -14.5(15) . . . . ?
N3 C1O C5P C3P 14.5(15) . . . . ?
C2O C1O C5P C3P -122(2) . . . . ?
C4P C1O C5P C3P -134(3) . . . . ?
N3 C1O C5P C4P 149(2) . . . . ?
C2O C1O C5P C4P 11.9(14) . . . . ?
C3P C1O C5P C4P 134(3) . . . . ?
N3 C1O C5P C2O 137.0(14) . . . . ?
C4P C1O C5P C2O -11.9(14) . . . . ?
C3P C1O C5P C2O 122(2) . . . . ?
N3 C1O C5P C5O 32.4(18) . . . . ?
C2O C1O C5P C5O -105(2) . . . . ?
C4P C1O C5P C5O -116(3) . . . . ?
C3P C1O C5P C5O 17.9(11) . . . . ?
N3 C1O C5P C3O 116.2(19) . . . . ?
C2O C1O C5P C3O -20.8(14) . . . . ?
C4P C1O C5P C3O -32.6(10) . . . . ?
C3P C1O C5P C3O 102(2) . . . . ?
C3P N3 C5P C1O 152(3) . . . . ?
C5O N3 C5P C1O 142(2) . . . . ?
C1O N3 C5P C3P -152(3) . . . . ?
C5O N3 C5P C3P -10.5(15) . . . . ?
C3P N3 C5P C4P 50(5) . . . . ?
C1O N3 C5P C4P -103(5) . . . . ?
C5O N3 C5P C4P 39(5) . . . . ?
C3P N3 C5P C2O 90(3) . . . . ?
C1O N3 C5P C2O -63(3) . . . . ?
C5O N3 C5P C2O 79(3) . . . . ?
C3P N3 C5P C5O 10.5(15) . . . . ?
C1O N3 C5P C5O -142(2) . . . . ?
C3P N3 C5P C3O 45(2) . . . . ?
C1O N3 C5P C3O -108(3) . . . . ?
C5O N3 C5P C3O 34.3(19) . . . . ?
N3 C3P C5P C1O -31(3) . . . . ?
C5O C3P C5P C1O 124(3) . . . . ?
C1P C3P C5P C1O 128(3) . . . . ?
C4O C3P C5P C1O 121(3) . . . . ?
C5O C3P C5P N3 155(4) . . . . ?
C1P C3P C5P N3 159(2) . . . . ?
C1O C3P C5P N3 31(3) . . . . ?
C4O C3P C5P N3 151(2) . . . . ?
N3 C3P C5P C4P -151(3) . . . . ?
C5O C3P C5P C4P 4(4) . . . . ?
C1P C3P C5P C4P 8(3) . . . . ?
C1O C3P C5P C4P -120(4) . . . . ?
C4O C3P C5P C4P 1(2) . . . . ?
N3 C3P C5P C2O -115(3) . . . . ?
C5O C3P C5P C2O 40(4) . . . . ?
C1P C3P C5P C2O 44(3) . . . . ?
C1O C3P C5P C2O -84(3) . . . . ?
C4O C3P C5P C2O 36(2) . . . . ?
N3 C3P C5P C5O -155(4) . . . . ?
C1P C3P C5P C5O 4.0(19) . . . . ?
C1O C3P C5P C5O -124(3) . . . . ?
C4O C3P C5P C5O -4(2) . . . . ?
N3 C3P C5P C3O -140(2) . . . . ?
C5O C3P C5P C3O 14(3) . . . . ?
C1P C3P C5P C3O 18.4(17) . . . . ?
C1O C3P C5P C3O -110(3) . . . . ?
C4O C3P C5P C3O 10.8(12) . . . . ?
C2O C4P C5P C1O -24(3) . . . . ?
C3O C4P C5P C1O -108(3) . . . . ?
N3P C4P C5P C1O -134(3) . . . . ?
C2O C4P C5P N3 76(5) . . . . ?
C3O C4P C5P N3 -8(5) . . . . ?
N3P C4P C5P N3 -34(5) . . . . ?
C1O C4P C5P N3 100(5) . . . . ?
C2O C4P C5P C3P 103(3) . . . . ?
C3O C4P C5P C3P 19(3) . . . . ?
N3P C4P C5P C3P -7(3) . . . . ?
C1O C4P C5P C3P 127(4) . . . . ?
C3O C4P C5P C2O -84(2) . . . . ?
N3P C4P C5P C2O -110(3) . . . . ?
C1O C4P C5P C2O 24(3) . . . . ?
C2O C4P C5P C5O 104.7(19) . . . . ?
C3O C4P C5P C5O 20(2) . . . . ?
N3P C4P C5P C5O -6(2) . . . . ?
C1O C4P C5P C5O 128(3) . . . . ?
C2O C4P C5P C3O 84(2) . . . . ?
N3P C4P C5P C3O -26.2(11) . . . . ?
C1O C4P C5P C3O 108(3) . . . . ?
C4P C2O C5P C1O 155(3) . . . . ?
C3O C2O C5P C1O -148(3) . . . . ?
N3P C2O C5P C1O -164(2) . . . . ?
C4P C2O C5P N3 -136(3) . . . . ?
C3O C2O C5P N3 -79(3) . . . . ?
C1O C2O C5P N3 69(3) . . . . ?
N3P C2O C5P N3 -95(3) . . . . ?
C4P C2O C5P C3P -98(3) . . . . ?
C3O C2O C5P C3P -41(3) . . . . ?
C1O C2O C5P C3P 107(3) . . . . ?
N3P C2O C5P C3P -57(2) . . . . ?
C3O C2O C5P C4P 56.5(19) . . . . ?
C1O C2O C5P C4P -155(3) . . . . ?
N3P C2O C5P C4P 40.9(16) . . . . ?
C4P C2O C5P C5O -86(2) . . . . ?
C3O C2O C5P C5O -29(2) . . . . ?
C1O C2O C5P C5O 119(3) . . . . ?
N3P C2O C5P C5O -44.7(16) . . . . ?
C4P C2O C5P C3O -56.5(19) . . . . ?
C1O C2O C5P C3O 148(3) . . . . ?
N3P C2O C5P C3O -15.6(9) . . . . ?
C1P C5O C5P C1O 124(3) . . . . ?
C3P C5O C5P C1O -64(4) . . . . ?
N3 C5O C5P C1O -48(3) . . . . ?
C4O C5O C5P C1O 111(3) . . . . ?
C2P C5O C5P C1O 119(3) . . . . ?
C1P C5O C5P N3 172(3) . . . . ?
C3P C5O C5P N3 -17(2) . . . . ?
C4O C5O C5P N3 158.4(16) . . . . ?
C2P C5O C5P N3 166.8(15) . . . . ?
C1P C5O C5P C3P -171(4) . . . . ?
N3 C5O C5P C3P 17(2) . . . . ?
C4O C5O C5P C3P 175(3) . . . . ?
C2P C5O C5P C3P -176(3) . . . . ?
C1P C5O C5P C4P 12(3) . . . . ?
C3P C5O C5P C4P -177(3) . . . . ?
N3 C5O C5P C4P -160(2) . . . . ?
C4O C5O C5P C4P -1.3(17) . . . . ?
C2P C5O C5P C4P 7.1(17) . . . . ?
C1P C5O C5P C2O 42(3) . . . . ?
C3P C5O C5P C2O -146(3) . . . . ?
N3 C5O C5P C2O -129(2) . . . . ?
C4O C5O C5P C2O 29.0(17) . . . . ?
C2P C5O C5P C2O 37.4(17) . . . . ?
C1P C5O C5P C3O 23(2) . . . . ?
C3P C5O C5P C3O -165(3) . . . . ?
N3 C5O C5P C3O -148.4(18) . . . . ?
C4O C5O C5P C3O 10.0(12) . . . . ?
C2P C5O C5P C3O 18.4(11) . . . . ?

_refine_diff_density_max         2.095
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.127

_shelxl_version_number           2014-3

