# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2144405'
loop_
_audit_author_name
_audit_author_address
'jian zhou'
;Chongqing Normal University
China
;
_audit_update_record             
;
2022-03-08 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H20 As N4 Se3 V'
_chemical_formula_sum            'C6 H20 As N4 Se3 V'
_chemical_formula_weight         511.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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                   6.6754(18)
_cell_length_b                   17.3590(17)
_cell_length_c                   13.1833(16)
_cell_angle_alpha                90
_cell_angle_beta                 99.757(14)
_cell_angle_gamma                90
_cell_volume                     1505.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3383
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      27.23

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            red-black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.253
_exptl_crystal_F_000             968
_exptl_transmission_factor_min   0.422
_exptl_transmission_factor_max   0.876
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.072
_exptl_crystal_size_min          0.013
_exptl_absorpt_coefficient_mu    10.072
_shelx_estimated_absorpt_T_min   0.393
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.421
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12589
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.096
_diffrn_reflns_theta_max         27.591
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3475
_reflns_number_gt                2338
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+6.1736P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00205(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3475
_refine_ls_number_parameters     153
_refine_ls_number_restraints     135
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.0769
_refine_ls_wR_factor_gt          0.0623
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.042
_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
Se1 Se 0.66199(8) 0.61737(3) 0.48745(5) 0.03670(17) Uani 1 1 d . . . . .
Se2 Se 0.30758(10) 0.67879(4) 0.63494(5) 0.04920(19) Uani 1 1 d . . . . .
Se3 Se 0.76950(11) 0.79736(4) 0.65229(6) 0.0626(2) Uani 1 1 d . . . . .
As1 As 0.67120(10) 0.66936(4) 0.65739(5) 0.0483(2) Uani 1 1 d . . . . .
V1 V 0.30894(12) 0.67182(5) 0.44853(6) 0.0257(2) Uani 1 1 d . . . . .
N1 N 0.2923(7) 0.6460(2) 0.2845(3) 0.0384(12) Uani 1 1 d D . . . .
H1AA H 0.1902 0.6717 0.2472 0.046 Uiso 0.735(9) 1 calc R U P A 1
H1AB H 0.4075 0.6594 0.2637 0.046 Uiso 0.735(9) 1 calc R U P A 1
H1BC H 0.2193 0.6828 0.2486 0.046 Uiso 0.265(9) 1 calc R U P A 2
H1BD H 0.4176 0.6488 0.2699 0.046 Uiso 0.265(9) 1 calc R U P A 2
N2 N 0.1398(7) 0.5679(3) 0.4315(3) 0.0356(11) Uani 1 1 d D . . . .
H2A H 0.2150 0.5305 0.4649 0.043 Uiso 1 1 calc R U . . .
H2B H 0.0300 0.5736 0.4607 0.043 Uiso 1 1 calc R U . . .
N3 N 0.4184(7) 0.7839(2) 0.4248(4) 0.0369(11) Uani 1 1 d D . . . .
H3AA H 0.5372 0.7910 0.4659 0.044 Uiso 0.744(12) 1 calc R U P B 1
H3AB H 0.4387 0.7882 0.3600 0.044 Uiso 0.744(12) 1 calc R U P B 1
H3BC H 0.4927 0.8003 0.4833 0.044 Uiso 0.256(12) 1 calc R U P B 2
H3BD H 0.4997 0.7812 0.3779 0.044 Uiso 0.256(12) 1 calc R U P B 2
N4 N 0.0309(7) 0.7387(2) 0.4167(4) 0.0384(12) Uani 1 1 d D . . . .
H4AA H -0.0519 0.7175 0.3640 0.046 Uiso 0.744(12) 1 calc R U P B 1
H4AB H -0.0311 0.7372 0.4713 0.046 Uiso 0.744(12) 1 calc R U P B 1
H4BC H -0.0230 0.7353 0.3503 0.046 Uiso 0.256(12) 1 calc R U P B 2
H4BD H -0.0591 0.7211 0.4536 0.046 Uiso 0.256(12) 1 calc R U P B 2
C1 C 0.2178(15) 0.5345(5) 0.1621(6) 0.056(2) Uani 0.735(9) 1 d D U P A 1
H1A H 0.0918 0.5561 0.1280 0.084 Uiso 0.735(9) 1 calc R U P A 1
H1B H 0.2092 0.4793 0.1601 0.084 Uiso 0.735(9) 1 calc R U P A 1
H1C H 0.3263 0.5511 0.1279 0.084 Uiso 0.735(9) 1 calc R U P A 1
C2 C 0.2587(12) 0.5611(4) 0.2724(6) 0.0423(18) Uani 0.735(9) 1 d D U P A 1
H2 H 0.3776 0.5338 0.3093 0.051 Uiso 0.735(9) 1 calc R U P A 1
C1' C 0.395(3) 0.5238(14) 0.2523(19) 0.056(2) Uani 0.265(9) 1 d D U P A 2
H1'A H 0.4790 0.5454 0.2071 0.084 Uiso 0.265(9) 1 calc R U P A 2
H1'B H 0.3581 0.4721 0.2310 0.084 Uiso 0.265(9) 1 calc R U P A 2
H1'C H 0.4688 0.5232 0.3214 0.084 Uiso 0.265(9) 1 calc R U P A 2
C2' C 0.206(3) 0.5717(8) 0.2478(13) 0.0423(18) Uani 0.265(9) 1 d D U P A 2
H2' H 0.1289 0.5750 0.1778 0.051 Uiso 0.265(9) 1 calc R U P A 2
C3 C 0.0758(9) 0.5444(4) 0.3238(4) 0.0466(15) Uani 1 1 d D U . . .
H3AC H -0.0416 0.5738 0.2918 0.056 Uiso 0.735(9) 1 calc R U P A 1
H3AD H 0.0420 0.4900 0.3194 0.056 Uiso 0.735(9) 1 calc R U P A 1
H3BE H -0.0616 0.5629 0.3011 0.056 Uiso 0.265(9) 1 calc R U P A 2
H3BF H 0.0710 0.4885 0.3215 0.056 Uiso 0.265(9) 1 calc R U P A 2
C4 C 0.3296(11) 0.9229(3) 0.4131(6) 0.0659(18) Uani 1 1 d D U . . .
H4AC H 0.2308 0.9593 0.4286 0.099 Uiso 0.744(12) 1 calc R U P B 1
H4AD H 0.4615 0.9368 0.4496 0.099 Uiso 0.744(12) 1 calc R U P B 1
H4AE H 0.3313 0.9232 0.3405 0.099 Uiso 0.744(12) 1 calc R U P B 1
H4BF H 0.2203 0.9580 0.3897 0.099 Uiso 0.256(12) 1 calc R U P B 2
H4BG H 0.3727 0.9291 0.4859 0.099 Uiso 0.256(12) 1 calc R U P B 2
H4BH H 0.4414 0.9335 0.3781 0.099 Uiso 0.256(12) 1 calc R U P B 2
C5 C 0.2749(11) 0.8435(3) 0.4456(8) 0.0475(18) Uani 0.744(12) 1 d D U P B 1
H5 H 0.2738 0.8444 0.5199 0.057 Uiso 0.744(12) 1 calc R U P B 1
C6 C 0.0681(13) 0.8194(4) 0.3919(8) 0.0483(18) Uani 0.744(12) 1 d D U P B 1
H6A H -0.0347 0.8520 0.4137 0.058 Uiso 0.744(12) 1 calc R U P B 1
H6B H 0.0595 0.8251 0.3181 0.058 Uiso 0.744(12) 1 calc R U P B 1
C5' C 0.2575(19) 0.8409(5) 0.3906(18) 0.0475(18) Uani 0.256(12) 1 d D U P B 2
H5' H 0.2135 0.8354 0.3162 0.057 Uiso 0.256(12) 1 calc R U P B 2
C6' C 0.082(4) 0.8195(8) 0.444(2) 0.0483(18) Uani 0.256(12) 1 d D U P B 2
H6'A H 0.1213 0.8248 0.5180 0.058 Uiso 0.256(12) 1 calc R U P B 2
H6'B H -0.0335 0.8527 0.4213 0.058 Uiso 0.256(12) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 As1 2.4065(9) . ?
Se1 V1 2.5102(11) . ?
Se2 As1 2.4006(11) . ?
Se2 V1 2.4620(11) . ?
Se3 As1 2.3210(11) . ?
V1 N3 2.120(4) . ?
V1 N2 2.120(4) . ?
V1 N4 2.169(4) . ?
V1 N1 2.193(4) . ?
N1 C2' 1.461(10) . ?
N1 C2 1.494(7) . ?
N1 H1AA 0.8900 . ?
N1 H1AB 0.8900 . ?
N1 H1BC 0.8900 . ?
N1 H1BD 0.8900 . ?
N2 C3 1.469(6) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N3 C5 1.468(7) . ?
N3 C5' 1.474(10) . ?
N3 H3AA 0.8900 . ?
N3 H3AB 0.8900 . ?
N3 H3BC 0.8900 . ?
N3 H3BD 0.8900 . ?
N4 C6 1.468(7) . ?
N4 C6' 1.473(10) . ?
N4 H4AA 0.8900 . ?
N4 H4AB 0.8900 . ?
N4 H4BC 0.8900 . ?
N4 H4BD 0.8900 . ?
C1 C2 1.506(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.522(7) . ?
C2 H2 0.9800 . ?
C1' C2' 1.504(10) . ?
C1' H1'A 0.9600 . ?
C1' H1'B 0.9600 . ?
C1' H1'C 0.9600 . ?
C2' C3 1.510(10) . ?
C2' H2' 0.9800 . ?
C3 H3AC 0.9700 . ?
C3 H3AD 0.9700 . ?
C3 H3BE 0.9700 . ?
C3 H3BF 0.9700 . ?
C4 C5 1.506(7) . ?
C4 C5' 1.516(10) . ?
C4 H4AC 0.9600 . ?
C4 H4AD 0.9600 . ?
C4 H4AE 0.9600 . ?
C4 H4BF 0.9600 . ?
C4 H4BG 0.9600 . ?
C4 H4BH 0.9600 . ?
C5 C6 1.501(8) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C5' C6' 1.511(10) . ?
C5' H5' 0.9800 . ?
C6' H6'A 0.9700 . ?
C6' H6'B 0.9700 . ?

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
As1 Se1 V1 85.64(3) . . ?
As1 Se2 V1 86.85(3) . . ?
Se3 As1 Se2 102.48(4) . . ?
Se3 As1 Se1 107.14(4) . . ?
Se2 As1 Se1 92.58(3) . . ?
N3 V1 N2 162.96(18) . . ?
N3 V1 N4 77.59(17) . . ?
N2 V1 N4 90.72(17) . . ?
N3 V1 N1 90.19(17) . . ?
N2 V1 N1 77.54(16) . . ?
N4 V1 N1 91.14(18) . . ?
N3 V1 Se2 99.32(13) . . ?
N2 V1 Se2 93.19(12) . . ?
N4 V1 Se2 91.10(13) . . ?
N1 V1 Se2 170.49(12) . . ?
N3 V1 Se1 92.32(12) . . ?
N2 V1 Se1 99.54(13) . . ?
N4 V1 Se1 169.74(12) . . ?
N1 V1 Se1 90.76(13) . . ?
Se2 V1 Se1 88.66(4) . . ?
C2' N1 V1 117.3(6) . . ?
C2 N1 V1 106.8(4) . . ?
C2 N1 H1AA 110.4 . . ?
V1 N1 H1AA 110.4 . . ?
C2 N1 H1AB 110.4 . . ?
V1 N1 H1AB 110.4 . . ?
H1AA N1 H1AB 108.6 . . ?
C2' N1 H1BC 108.0 . . ?
V1 N1 H1BC 108.0 . . ?
C2' N1 H1BD 108.0 . . ?
V1 N1 H1BD 108.0 . . ?
H1BC N1 H1BD 107.2 . . ?
C3 N2 V1 113.7(3) . . ?
C3 N2 H2A 108.8 . . ?
V1 N2 H2A 108.8 . . ?
C3 N2 H2B 108.8 . . ?
V1 N2 H2B 108.8 . . ?
H2A N2 H2B 107.7 . . ?
C5 N3 V1 111.6(4) . . ?
C5' N3 V1 114.2(6) . . ?
C5 N3 H3AA 109.3 . . ?
V1 N3 H3AA 109.3 . . ?
C5 N3 H3AB 109.3 . . ?
V1 N3 H3AB 109.3 . . ?
H3AA N3 H3AB 108.0 . . ?
C5' N3 H3BC 108.7 . . ?
V1 N3 H3BC 108.7 . . ?
C5' N3 H3BD 108.7 . . ?
V1 N3 H3BD 108.7 . . ?
H3BC N3 H3BD 107.6 . . ?
C6 N4 V1 112.5(4) . . ?
C6' N4 V1 107.8(12) . . ?
C6 N4 H4AA 109.1 . . ?
V1 N4 H4AA 109.1 . . ?
C6 N4 H4AB 109.1 . . ?
V1 N4 H4AB 109.1 . . ?
H4AA N4 H4AB 107.8 . . ?
C6' N4 H4BC 110.1 . . ?
V1 N4 H4BC 110.1 . . ?
C6' N4 H4BD 110.1 . . ?
V1 N4 H4BD 110.1 . . ?
H4BC N4 H4BD 108.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C1 113.9(6) . . ?
N1 C2 C3 105.0(5) . . ?
C1 C2 C3 110.1(6) . . ?
N1 C2 H2 109.2 . . ?
C1 C2 H2 109.2 . . ?
C3 C2 H2 109.2 . . ?
C2' C1' H1'A 109.5 . . ?
C2' C1' H1'B 109.5 . . ?
H1'A C1' H1'B 109.5 . . ?
C2' C1' H1'C 109.5 . . ?
H1'A C1' H1'C 109.5 . . ?
H1'B C1' H1'C 109.5 . . ?
N1 C2' C1' 101.2(14) . . ?
N1 C2' C3 107.3(8) . . ?
C1' C2' C3 112.0(16) . . ?
N1 C2' H2' 111.9 . . ?
C1' C2' H2' 111.9 . . ?
C3 C2' H2' 111.9 . . ?
N2 C3 C2' 116.6(7) . . ?
N2 C3 C2 104.7(5) . . ?
N2 C3 H3AC 110.8 . . ?
C2 C3 H3AC 110.8 . . ?
N2 C3 H3AD 110.8 . . ?
C2 C3 H3AD 110.8 . . ?
H3AC C3 H3AD 108.9 . . ?
N2 C3 H3BE 108.1 . . ?
C2' C3 H3BE 108.1 . . ?
N2 C3 H3BF 108.1 . . ?
C2' C3 H3BF 108.1 . . ?
H3BE C3 H3BF 107.3 . . ?
C5 C4 H4AC 109.5 . . ?
C5 C4 H4AD 109.5 . . ?
H4AC C4 H4AD 109.5 . . ?
C5 C4 H4AE 109.5 . . ?
H4AC C4 H4AE 109.5 . . ?
H4AD C4 H4AE 109.5 . . ?
C5' C4 H4BF 109.5 . . ?
C5' C4 H4BG 109.5 . . ?
H4BF C4 H4BG 109.5 . . ?
C5' C4 H4BH 109.5 . . ?
H4BF C4 H4BH 109.5 . . ?
H4BG C4 H4BH 109.5 . . ?
N3 C5 C6 107.0(7) . . ?
N3 C5 C4 113.3(6) . . ?
C6 C5 C4 111.7(6) . . ?
N3 C5 H5 108.3 . . ?
C6 C5 H5 108.3 . . ?
C4 C5 H5 108.3 . . ?
N4 C6 C5 109.8(6) . . ?
N4 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N4 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N3 C5' C6' 105.9(17) . . ?
N3 C5' C4 112.3(9) . . ?
C6' C5' C4 112.6(12) . . ?
N3 C5' H5' 108.6 . . ?
C6' C5' H5' 108.6 . . ?
C4 C5' H5' 108.6 . . ?
N4 C6' C5' 106.6(11) . . ?
N4 C6' H6'A 110.4 . . ?
C5' C6' H6'A 110.4 . . ?
N4 C6' H6'B 110.4 . . ?
C5' C6' H6'B 110.4 . . ?
H6'A C6' H6'B 108.6 . . ?

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
V1 N1 C2 C1 172.9(6) . . . . ?
V1 N1 C2 C3 52.4(6) . . . . ?
V1 N1 C2' C1' -95.5(12) . . . . ?
V1 N1 C2' C3 22.0(17) . . . . ?
V1 N2 C3 C2' 26.5(10) . . . . ?
V1 N2 C3 C2 40.8(6) . . . . ?
N1 C2' C3 N2 -31.1(17) . . . . ?
C1' C2' C3 N2 79.1(13) . . . . ?
N1 C2 C3 N2 -60.8(7) . . . . ?
C1 C2 C3 N2 176.2(6) . . . . ?
V1 N3 C5 C6 -47.0(8) . . . . ?
V1 N3 C5 C4 -170.5(5) . . . . ?
V1 N4 C6 C5 -29.1(10) . . . . ?
N3 C5 C6 N4 49.1(11) . . . . ?
C4 C5 C6 N4 173.5(6) . . . . ?
V1 N3 C5' C6' 34.8(16) . . . . ?
V1 N3 C5' C4 158.1(11) . . . . ?
V1 N4 C6' C5' 51(2) . . . . ?
N3 C5' C6' N4 -56(2) . . . . ?
C4 C5' C6' N4 -179.2(13) . . . . ?

_refine_diff_density_max         0.732
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.148



####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2144404'
loop_
_audit_author_name
_audit_author_address
'jian zhou'
;Chongqing Normal University
China
;
_audit_update_record             
;
2022-03-08 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C4 H16 As N4 S3 V'
_chemical_formula_sum            'C4 H16 As N4 S3 V'
_chemical_formula_weight         342.25

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'
S S 0.1246 0.1234 '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'
As As 0.0499 2.0058 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.2625(5)
_cell_length_b                   8.8483(4)
_cell_length_c                   13.4116(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.526(4)
_cell_angle_gamma                90
_cell_volume                     1214.05(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    1868
_cell_measurement_theta_min      3.8190
_cell_measurement_theta_max      28.9660

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            red-black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   0.687
_exptl_transmission_factor_max   0.818
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    4.003
_shelx_estimated_absorpt_T_min   0.517
_shelx_estimated_absorpt_T_max   0.631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63188
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4176
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.474
_diffrn_reflns_theta_max         25.098
_diffrn_reflns_theta_full        25.098
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2153
_reflns_number_gt                1867
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2153
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0303
_refine_ls_wR_factor_ref         0.0702
_refine_ls_wR_factor_gt          0.0655
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_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
As1 As 0.46063(3) 0.75300(4) 0.30147(2) 0.01248(12) Uani 1 1 d . . . . .
V1 V 0.50336(5) 0.39248(6) 0.26856(4) 0.01043(15) Uani 1 1 d . . . . .
S1 S 0.35188(8) 0.57628(10) 0.20482(6) 0.0173(2) Uani 1 1 d . . . . .
S2 S 0.61049(8) 0.58364(9) 0.36531(6) 0.0156(2) Uani 1 1 d . . . . .
S3 S 0.56930(8) 0.89093(10) 0.20223(6) 0.0167(2) Uani 1 1 d . . . . .
N1 N 0.6415(3) 0.2252(3) 0.33012(18) 0.0126(6) Uani 1 1 d . . . . .
H1A H 0.6368 0.1422 0.2925 0.015 Uiso 1 1 calc R U . . .
H1B H 0.7226 0.2614 0.3312 0.015 Uiso 1 1 calc R U . . .
N2 N 0.3971(3) 0.2983(3) 0.38411(18) 0.0125(6) Uani 1 1 d . . . . .
H2A H 0.3890 0.3674 0.4314 0.015 Uiso 1 1 calc R U . . .
H2B H 0.3173 0.2730 0.3589 0.015 Uiso 1 1 calc R U . . .
N3 N 0.6246(3) 0.3986(3) 0.14546(18) 0.0210(7) Uani 1 1 d . . . . .
H3A H 0.6204 0.4904 0.1183 0.025 Uiso 1 1 calc R U . . .
H3B H 0.7072 0.3821 0.1683 0.025 Uiso 1 1 calc R U . . .
N4 N 0.4089(3) 0.2265(3) 0.16710(18) 0.0153(7) Uani 1 1 d . . . . .
H4A H 0.4364 0.1341 0.1845 0.018 Uiso 1 1 calc R U . . .
H4B H 0.3227 0.2300 0.1706 0.018 Uiso 1 1 calc R U . . .
C1 C 0.6091(3) 0.1887(4) 0.4332(2) 0.0147(7) Uani 1 1 d . . . . .
H1C H 0.6340 0.2715 0.4781 0.018 Uiso 1 1 calc R U . . .
H1D H 0.6554 0.0985 0.4570 0.018 Uiso 1 1 calc R U . . .
C2 C 0.4633(3) 0.1632(4) 0.4291(2) 0.0148(8) Uani 1 1 d . . . . .
H2C H 0.4398 0.0745 0.3891 0.018 Uiso 1 1 calc R U . . .
H2D H 0.4364 0.1469 0.4960 0.018 Uiso 1 1 calc R U . . .
C3 C 0.5862(4) 0.2849(4) 0.0667(2) 0.0247(9) Uani 1 1 d . . . . .
H3C H 0.6318 0.1905 0.0816 0.030 Uiso 1 1 calc R U . . .
H3D H 0.6100 0.3208 0.0023 0.030 Uiso 1 1 calc R U . . .
C4 C 0.4413(4) 0.2600(4) 0.0634(2) 0.0207(9) Uani 1 1 d . . . . .
H4C H 0.3951 0.3497 0.0385 0.025 Uiso 1 1 calc R U . . .
H4D H 0.4161 0.1761 0.0195 0.025 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 S3 2.1768(9) . ?
As1 S2 2.2663(9) . ?
As1 S1 2.2677(9) . ?
V1 N2 2.133(3) . ?
V1 N3 2.145(3) . ?
V1 N1 2.168(3) . ?
V1 N4 2.177(3) . ?
V1 S2 2.3512(10) . ?
V1 S1 2.3627(10) . ?
N1 C1 1.482(4) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N2 C2 1.479(4) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N3 C3 1.488(4) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N4 C4 1.485(4) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
C1 C2 1.510(4) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 C4 1.501(5) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?

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
S3 As1 S2 103.69(3) . . ?
S3 As1 S1 106.85(3) . . ?
S2 As1 S1 92.79(3) . . ?
N2 V1 N3 158.37(11) . . ?
N2 V1 N1 79.23(10) . . ?
N3 V1 N1 84.74(10) . . ?
N2 V1 N4 87.85(10) . . ?
N3 V1 N4 78.04(10) . . ?
N1 V1 N4 91.33(10) . . ?
N2 V1 S2 97.11(7) . . ?
N3 V1 S2 97.60(8) . . ?
N1 V1 S2 91.01(7) . . ?
N4 V1 S2 174.84(7) . . ?
N2 V1 S1 99.93(8) . . ?
N3 V1 S1 96.28(8) . . ?
N1 V1 S1 178.83(7) . . ?
N4 V1 S1 89.45(7) . . ?
S2 V1 S1 88.29(3) . . ?
As1 S1 V1 89.30(3) . . ?
As1 S2 V1 89.62(3) . . ?
C1 N1 V1 108.4(2) . . ?
C1 N1 H1A 110.0 . . ?
V1 N1 H1A 110.0 . . ?
C1 N1 H1B 110.0 . . ?
V1 N1 H1B 110.0 . . ?
H1A N1 H1B 108.4 . . ?
C2 N2 V1 111.56(19) . . ?
C2 N2 H2A 109.3 . . ?
V1 N2 H2A 109.3 . . ?
C2 N2 H2B 109.3 . . ?
V1 N2 H2B 109.3 . . ?
H2A N2 H2B 108.0 . . ?
C3 N3 V1 113.1(2) . . ?
C3 N3 H3A 109.0 . . ?
V1 N3 H3A 109.0 . . ?
C3 N3 H3B 109.0 . . ?
V1 N3 H3B 109.0 . . ?
H3A N3 H3B 107.8 . . ?
C4 N4 V1 109.2(2) . . ?
C4 N4 H4A 109.8 . . ?
V1 N4 H4A 109.8 . . ?
C4 N4 H4B 109.8 . . ?
V1 N4 H4B 109.8 . . ?
H4A N4 H4B 108.3 . . ?
N1 C1 C2 107.1(2) . . ?
N1 C1 H1C 110.3 . . ?
C2 C1 H1C 110.3 . . ?
N1 C1 H1D 110.3 . . ?
C2 C1 H1D 110.3 . . ?
H1C C1 H1D 108.6 . . ?
N2 C2 C1 108.4(3) . . ?
N2 C2 H2C 110.0 . . ?
C1 C2 H2C 110.0 . . ?
N2 C2 H2D 110.0 . . ?
C1 C2 H2D 110.0 . . ?
H2C C2 H2D 108.4 . . ?
N3 C3 C4 109.1(3) . . ?
N3 C3 H3C 109.9 . . ?
C4 C3 H3C 109.9 . . ?
N3 C3 H3D 109.9 . . ?
C4 C3 H3D 109.9 . . ?
H3C C3 H3D 108.3 . . ?
N4 C4 C3 107.2(3) . . ?
N4 C4 H4C 110.3 . . ?
C3 C4 H4C 110.3 . . ?
N4 C4 H4D 110.3 . . ?
C3 C4 H4D 110.3 . . ?
H4C C4 H4D 108.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A S3 0.89 2.60 3.470(3) 166.0 1_545
N1 H1B S3 0.89 2.50 3.369(3) 167.0 2_645
N2 H2A S2 0.89 2.76 3.526(3) 145.0 3_666
N2 H2B S1 0.89 2.56 3.366(3) 151.5 2_545
N3 H3B S3 0.89 2.77 3.610(3) 158.6 2_645
N4 H4A S3 0.89 2.55 3.410(3) 163.0 1_545
N4 H4B S1 0.89 2.88 3.550(3) 132.8 2_545
C3 H3C S2 0.97 2.85 3.639(4) 139.5 2_645
C3 H3D S1 0.97 2.98 3.942(3) 172.8 3_665

_refine_diff_density_max         0.567
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.105



####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2144406'
loop_
_audit_author_name
_audit_author_address
'jian zhou'
;Chongqing Normal University
China
;
_audit_update_record             
;
2022-03-08 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H18 As N4 S3 V'
_chemical_formula_sum            'C6 H18 As N4 S3 V'
_chemical_formula_weight         368.28

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'
S S 0.1246 0.1234 '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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   13.8766(19)
_cell_length_b                   13.4769(18)
_cell_length_c                   14.6208(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2734.3(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3248
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.16

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            red-black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_F_000             1488
_exptl_transmission_factor_min   0.661
_exptl_transmission_factor_max   0.772
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.071
_exptl_absorpt_coefficient_mu    3.562
_shelx_estimated_absorpt_T_min   0.238
_shelx_estimated_absorpt_T_max   0.598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14572
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.526
_diffrn_reflns_theta_max         28.274
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             3369
_reflns_number_gt                2525
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0620P)²+0.5852P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3369
_refine_ls_number_parameters     140
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0356
_refine_ls_wR_factor_ref         0.1075
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.021
_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
As1 As 0.14841(3) 0.48815(3) 0.30190(2) 0.03943(13) Uani 1 1 d . . . . .
V1 V 0.02655(3) 0.31088(4) 0.36734(3) 0.02543(14) Uani 1 1 d . . . . .
S1 S 0.04360(7) 0.39046(7) 0.22336(5) 0.0391(2) Uani 1 1 d . . . . .
S2 S 0.16221(6) 0.39104(7) 0.42774(6) 0.0375(2) Uani 1 1 d . . . . .
S3 S 0.06656(9) 0.61861(7) 0.34624(6) 0.0522(3) Uani 1 1 d . . . . .
N1 N -0.06893(17) 0.4234(2) 0.41835(18) 0.0330(6) Uani 1 1 d D . . . .
H1A H -0.0653 0.4244 0.4791 0.040 Uiso 1 1 calc R U . . .
H1B H -0.0491 0.4822 0.3980 0.040 Uiso 1 1 calc R U . . .
N2 N -0.11370(19) 0.2465(2) 0.34184(19) 0.0381(7) Uani 1 1 d D . . . .
H2A H -0.1248 0.2312 0.2772 0.046 Uiso 0.226(12) 1 calc R U P A 1
H2B H -0.1071 0.2160 0.2813 0.046 Uiso 0.774(12) 1 calc R U P A 2
N3 N 0.0111(2) 0.2113(2) 0.48479(18) 0.0360(6) Uani 1 1 d . . . . .
H3 H 0.0214 0.2523 0.5393 0.043 Uiso 1 1 calc R U . . .
N4 N 0.1052(2) 0.1815(2) 0.32058(18) 0.0392(7) Uani 1 1 d . . . . .
H4A H 0.0756 0.1564 0.2718 0.047 Uiso 1 1 calc R U . . .
H4B H 0.1641 0.1999 0.3035 0.047 Uiso 1 1 calc R U . . .
C1 C -0.1691(3) 0.4092(4) 0.3918(4) 0.0835(16) Uani 1 1 d D U . . .
H1AA H -0.1805 0.4417 0.3336 0.100 Uiso 0.226(12) 1 calc R U P A 1
H1AB H -0.2107 0.4398 0.4370 0.100 Uiso 0.226(12) 1 calc R U P A 1
H1BC H -0.1929 0.4702 0.3646 0.100 Uiso 0.774(12) 1 calc R U P A 2
H1BD H -0.2070 0.3963 0.4462 0.100 Uiso 0.774(12) 1 calc R U P A 2
C2 C -0.1934(10) 0.3028(9) 0.3838(19) 0.0686(19) Uani 0.226(12) 1 d D U P A 1
H2C H -0.2069 0.2761 0.4441 0.082 Uiso 0.226(12) 1 calc R U P A 1
H2D H -0.2509 0.2954 0.3468 0.082 Uiso 0.226(12) 1 calc R U P A 1
C2' C -0.1836(4) 0.3281(5) 0.3271(6) 0.0686(19) Uani 0.774(12) 1 d D U P A 2
H2'A H -0.1768 0.3531 0.2653 0.082 Uiso 0.774(12) 1 calc R U P A 2
H2'B H -0.2486 0.3025 0.3337 0.082 Uiso 0.774(12) 1 calc R U P A 2
C3 C -0.1338(4) 0.1607(4) 0.4037(3) 0.0717(15) Uani 1 1 d . . . . .
H3A H -0.2029 0.1551 0.4128 0.086 Uiso 1 1 calc R U . . .
H3B H -0.1117 0.1001 0.3748 0.086 Uiso 1 1 calc R U . . .
C4 C -0.0867(3) 0.1710(4) 0.4928(3) 0.0599(12) Uani 1 1 d . . . . .
H4C H -0.0838 0.1066 0.5223 0.072 Uiso 1 1 calc R U . . .
H4D H -0.1249 0.2146 0.5312 0.072 Uiso 1 1 calc R U . . .
C5 C 0.0922(4) 0.1406(4) 0.4817(3) 0.0688(14) Uani 1 1 d . . . . .
H5A H 0.1492 0.1726 0.5061 0.083 Uiso 1 1 calc R U . . .
H5B H 0.0773 0.0845 0.5208 0.083 Uiso 1 1 calc R U . . .
C6 C 0.1132(4) 0.1043(3) 0.3903(3) 0.0616(12) Uani 1 1 d . . . . .
H6A H 0.0690 0.0509 0.3756 0.074 Uiso 1 1 calc R U . . .
H6B H 0.1780 0.0774 0.3893 0.074 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
As1 S3 2.1912(11) . ?
As1 S2 2.2660(10) . ?
As1 S1 2.2732(10) . ?
V1 N1 2.148(3) . ?
V1 N2 2.163(3) . ?
V1 N4 2.168(3) . ?
V1 N3 2.190(3) . ?
V1 S2 2.3432(10) . ?
V1 S1 2.3744(10) . ?
N1 C1 1.456(4) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N2 C2 1.475(9) . ?
N2 C2' 1.482(6) . ?
N2 C3 1.495(6) . ?
N2 H2A 0.9800 . ?
N2 H2B 0.9800 . ?
N3 C4 1.467(5) . ?
N3 C5 1.475(5) . ?
N3 H3 0.9800 . ?
N4 C6 1.460(5) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
C1 C2' 1.460(6) . ?
C1 C2 1.478(10) . ?
C1 H1AA 0.9700 . ?
C1 H1AB 0.9700 . ?
C1 H1BC 0.9700 . ?
C1 H1BD 0.9700 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C2' H2'A 0.9700 . ?
C2' H2'B 0.9700 . ?
C3 C4 1.464(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C5 C6 1.452(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

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
S3 As1 S2 105.49(4) . . ?
S3 As1 S1 106.41(4) . . ?
S2 As1 S1 97.45(3) . . ?
N1 V1 N2 77.77(10) . . ?
N1 V1 N4 171.19(11) . . ?
N2 V1 N4 94.33(12) . . ?
N1 V1 N3 95.74(11) . . ?
N2 V1 N3 78.54(11) . . ?
N4 V1 N3 78.68(11) . . ?
N1 V1 S2 92.24(7) . . ?
N2 V1 S2 166.57(8) . . ?
N4 V1 S2 94.90(9) . . ?
N3 V1 S2 93.76(8) . . ?
N1 V1 S1 92.89(8) . . ?
N2 V1 S1 96.78(8) . . ?
N4 V1 S1 91.93(8) . . ?
N3 V1 S1 169.05(9) . . ?
S2 V1 S1 92.63(4) . . ?
As1 S1 V1 82.96(3) . . ?
As1 S2 V1 83.82(3) . . ?
C1 N1 V1 113.8(2) . . ?
C1 N1 H1A 108.8 . . ?
V1 N1 H1A 108.8 . . ?
C1 N1 H1B 108.8 . . ?
V1 N1 H1B 108.8 . . ?
H1A N1 H1B 107.7 . . ?
C2 N2 C3 90.4(9) . . ?
C2' N2 C3 122.7(5) . . ?
C2 N2 V1 113.3(6) . . ?
C2' N2 V1 108.4(3) . . ?
C3 N2 V1 112.0(2) . . ?
C2 N2 H2A 113.1 . . ?
C3 N2 H2A 113.1 . . ?
V1 N2 H2A 113.1 . . ?
C2' N2 H2B 103.9 . . ?
C3 N2 H2B 103.9 . . ?
V1 N2 H2B 103.9 . . ?
C4 N3 C5 117.9(4) . . ?
C4 N3 V1 112.3(2) . . ?
C5 N3 V1 107.3(2) . . ?
C4 N3 H3 106.2 . . ?
C5 N3 H3 106.2 . . ?
V1 N3 H3 106.2 . . ?
C6 N4 V1 113.0(2) . . ?
C6 N4 H4A 109.0 . . ?
V1 N4 H4A 109.0 . . ?
C6 N4 H4B 109.0 . . ?
V1 N4 H4B 109.0 . . ?
H4A N4 H4B 107.8 . . ?
N1 C1 C2' 113.8(4) . . ?
N1 C1 C2 111.5(8) . . ?
N1 C1 H1AA 109.3 . . ?
C2 C1 H1AA 109.3 . . ?
N1 C1 H1AB 109.3 . . ?
C2 C1 H1AB 109.3 . . ?
H1AA C1 H1AB 108.0 . . ?
N1 C1 H1BC 108.8 . . ?
C2' C1 H1BC 108.8 . . ?
N1 C1 H1BD 108.8 . . ?
C2' C1 H1BD 108.8 . . ?
H1BC C1 H1BD 107.7 . . ?
N2 C2 C1 111.2(8) . . ?
N2 C2 H2C 109.4 . . ?
C1 C2 H2C 109.4 . . ?
N2 C2 H2D 109.4 . . ?
C1 C2 H2D 109.4 . . ?
H2C C2 H2D 108.0 . . ?
C1 C2' N2 111.8(4) . . ?
C1 C2' H2'A 109.3 . . ?
N2 C2' H2'A 109.3 . . ?
C1 C2' H2'B 109.3 . . ?
N2 C2' H2'B 109.3 . . ?
H2'A C2' H2'B 107.9 . . ?
C4 C3 N2 112.4(4) . . ?
C4 C3 H3A 109.1 . . ?
N2 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
N2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 N3 112.2(3) . . ?
C3 C4 H4C 109.2 . . ?
N3 C4 H4C 109.2 . . ?
C3 C4 H4D 109.2 . . ?
N3 C4 H4D 109.2 . . ?
H4C C4 H4D 107.9 . . ?
C6 C5 N3 113.5(3) . . ?
C6 C5 H5A 108.9 . . ?
N3 C5 H5A 108.9 . . ?
C6 C5 H5B 108.9 . . ?
N3 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
C5 C6 N4 112.8(3) . . ?
C5 C6 H6A 109.0 . . ?
N4 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
N4 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?

_refine_diff_density_max         0.819
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.107



####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2144407'
loop_
_audit_author_name
_audit_author_address
'jian zhou'
;Chongqing Normal University
China
;
_audit_update_record             
;
2022-03-08 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H18 As N4 Se3 V'
_chemical_formula_sum            'C6 H18 As N4 Se3 V'
_chemical_formula_weight         508.98

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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   13.631(11)
_cell_length_b                   13.926(13)
_cell_length_c                   15.083(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2863(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6245
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.49

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            red-black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.361
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   0.303
_exptl_transmission_factor_max   0.467
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.071
_exptl_absorpt_coefficient_mu    10.591
_shelx_estimated_absorpt_T_min   0.177
_shelx_estimated_absorpt_T_max   0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_T_max  0.453
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19414
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.925
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_full        25.099
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2546
_reflns_number_gt                1813
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0541P)²+59.4542P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0021(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2546
_refine_ls_number_parameters     144
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1631
_refine_ls_wR_factor_gt          0.1322
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.044
_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
Se1 Se 0.67042(8) 0.60962(9) 0.56838(8) 0.0440(4) Uani 1 1 d . . . . .
Se2 Se 0.54444(10) 0.61406(10) 0.77952(7) 0.0443(4) Uani 1 1 d . . . . .
Se3 Se 0.56857(14) 0.37374(10) 0.65317(9) 0.0624(5) Uani 1 1 d . . . . .
As1 As 0.65380(10) 0.51130(10) 0.69859(8) 0.0462(4) Uani 1 1 d . . . . .
V1 V 0.52849(12) 0.69253(13) 0.63093(11) 0.0295(5) Uani 1 1 d . . . . .
N1 N 0.4347(6) 0.5791(7) 0.5828(7) 0.042(2) Uani 1 1 d D . . . .
H1AA H 0.4281 0.5836 0.5242 0.050 Uiso 0.48(4) 1 calc R U P A 1
H1AB H 0.4609 0.5222 0.5954 0.050 Uiso 0.48(4) 1 calc R U P A 1
H1BC H 0.4421 0.5741 0.5243 0.050 Uiso 0.52(4) 1 calc R U P A 2
H1BD H 0.4537 0.5238 0.6069 0.050 Uiso 0.52(4) 1 calc R U P A 2
N2 N 0.3867(6) 0.7563(7) 0.6520(6) 0.042(2) Uani 1 1 d D . . . .
H2A H 0.3758 0.7698 0.7150 0.051 Uiso 0.48(4) 1 calc R U P A 1
H2B H 0.3939 0.7831 0.7117 0.051 Uiso 0.52(4) 1 calc R U P A 2
N3 N 0.5165(6) 0.7917(7) 0.5174(7) 0.044(2) Uani 1 1 d D . . . .
H3 H 0.5251 0.7530 0.4637 0.052 Uiso 1 1 calc R U . . .
N4 N 0.6081(7) 0.8193(8) 0.6766(7) 0.046(3) Uani 1 1 d . . . . .
H4A H 0.5788 0.8417 0.7251 0.056 Uiso 1 1 calc R U . . .
H4B H 0.6686 0.8017 0.6918 0.056 Uiso 1 1 calc R U . . .
C1 C 0.3394(17) 0.589(3) 0.626(3) 0.080(3) Uani 0.48(4) 1 d D U P A 1
H1A H 0.3437 0.5703 0.6875 0.096 Uiso 0.48(4) 1 calc R U P A 1
H1B H 0.2915 0.5476 0.5967 0.096 Uiso 0.48(4) 1 calc R U P A 1
C2 C 0.3103(18) 0.693(2) 0.617(4) 0.081(3) Uani 0.48(4) 1 d D U P A 1
H2C H 0.2988 0.7077 0.5551 0.097 Uiso 0.48(4) 1 calc R U P A 1
H2D H 0.2496 0.7036 0.6491 0.097 Uiso 0.48(4) 1 calc R U P A 1
C1' C 0.3313(10) 0.594(3) 0.602(3) 0.080(3) Uani 0.52(4) 1 d D U P A 2
H1'A H 0.3034 0.5361 0.6270 0.096 Uiso 0.52(4) 1 calc R U P A 2
H1'B H 0.2963 0.6096 0.5483 0.096 Uiso 0.52(4) 1 calc R U P A 2
C2' C 0.320(2) 0.6756(17) 0.668(3) 0.081(3) Uani 0.52(4) 1 d D U P A 2
H2'A H 0.2527 0.6989 0.6654 0.097 Uiso 0.52(4) 1 calc R U P A 2
H2'B H 0.3310 0.6510 0.7273 0.097 Uiso 0.52(4) 1 calc R U P A 2
C3 C 0.3739(12) 0.8435(10) 0.5984(9) 0.073(5) Uani 1 1 d D . . . .
H3A H 0.3043 0.8558 0.5907 0.088 Uiso 1 1 calc R U . . .
H3B H 0.4019 0.8977 0.6298 0.088 Uiso 1 1 calc R U . . .
C4 C 0.4201(8) 0.8357(12) 0.5115(9) 0.062(4) Uani 1 1 d D . . . .
H4C H 0.3787 0.7975 0.4728 0.074 Uiso 1 1 calc R U . . .
H4D H 0.4262 0.8992 0.4856 0.074 Uiso 1 1 calc R U . . .
C5 C 0.5982(11) 0.8592(11) 0.5203(9) 0.061(4) Uani 1 1 d . . . . .
H5A H 0.5849 0.9120 0.4802 0.074 Uiso 1 1 calc R U . . .
H5B H 0.6573 0.8272 0.5000 0.074 Uiso 1 1 calc R U . . .
C6 C 0.6148(11) 0.8977(9) 0.6110(8) 0.053(4) Uani 1 1 d . . . . .
H6A H 0.6791 0.9273 0.6141 0.063 Uiso 1 1 calc R U . . .
H6B H 0.5661 0.9464 0.6242 0.063 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1 As1 2.405(2) . ?
Se1 V1 2.442(2) . ?
Se2 As1 2.400(2) . ?
Se2 V1 2.503(3) . ?
Se3 As1 2.343(3) . ?
V1 N2 2.151(9) . ?
V1 N1 2.158(9) . ?
V1 N4 2.184(10) . ?
V1 N3 2.205(10) . ?
N1 C1' 1.456(10) . ?
N1 C1 1.456(10) . ?
N1 H1AA 0.8900 . ?
N1 H1AB 0.8900 . ?
N1 H1BC 0.8900 . ?
N1 H1BD 0.8900 . ?
N2 C2 1.465(10) . ?
N2 C2' 1.468(10) . ?
N2 C3 1.469(9) . ?
N2 H2A 0.9800 . ?
N2 H2B 0.9800 . ?
N3 C4 1.454(9) . ?
N3 C5 1.458(16) . ?
N3 H3 0.9800 . ?
N4 C6 1.477(15) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
C1 C2 1.510(10) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C1' C2' 1.510(10) . ?
C1' H1'A 0.9700 . ?
C1' H1'B 0.9700 . ?
C2' H2'A 0.9700 . ?
C2' H2'B 0.9700 . ?
C3 C4 1.458(19) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C5 C6 1.487(18) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

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
As1 Se1 V1 83.06(8) . . ?
As1 Se2 V1 81.89(8) . . ?
Se3 As1 Se2 109.17(9) . . ?
Se3 As1 Se1 105.87(8) . . ?
Se2 As1 Se1 97.72(8) . . ?
N2 V1 N1 79.6(3) . . ?
N2 V1 N4 93.8(4) . . ?
N1 V1 N4 172.9(4) . . ?
N2 V1 N3 77.8(4) . . ?
N1 V1 N3 98.8(4) . . ?
N4 V1 N3 77.0(4) . . ?
N2 V1 Se1 164.6(3) . . ?
N1 V1 Se1 89.6(2) . . ?
N4 V1 Se1 96.3(3) . . ?
N3 V1 Se1 93.1(3) . . ?
N2 V1 Se2 97.2(3) . . ?
N1 V1 Se2 91.9(3) . . ?
N4 V1 Se2 91.5(3) . . ?
N3 V1 Se2 167.1(3) . . ?
Se1 V1 Se2 94.05(8) . . ?
C1' N1 V1 113.5(14) . . ?
C1 N1 V1 108.3(19) . . ?
C1 N1 H1AA 110.0 . . ?
V1 N1 H1AA 110.0 . . ?
C1 N1 H1AB 110.0 . . ?
V1 N1 H1AB 110.0 . . ?
H1AA N1 H1AB 108.4 . . ?
C1' N1 H1BC 108.9 . . ?
V1 N1 H1BC 108.9 . . ?
C1' N1 H1BD 108.9 . . ?
V1 N1 H1BD 108.9 . . ?
H1BC N1 H1BD 107.7 . . ?
C2 N2 C3 103(2) . . ?
C2' N2 C3 131(2) . . ?
C2 N2 V1 109.6(13) . . ?
C2' N2 V1 105.5(14) . . ?
C3 N2 V1 111.5(8) . . ?
C2 N2 H2A 111.0 . . ?
C3 N2 H2A 111.0 . . ?
V1 N2 H2A 111.0 . . ?
C2' N2 H2B 101.7 . . ?
C3 N2 H2B 101.7 . . ?
V1 N2 H2B 101.7 . . ?
C4 N3 C5 114.9(12) . . ?
C4 N3 V1 112.3(8) . . ?
C5 N3 V1 108.9(7) . . ?
C4 N3 H3 106.8 . . ?
C5 N3 H3 106.8 . . ?
V1 N3 H3 106.8 . . ?
C6 N4 V1 114.6(7) . . ?
C6 N4 H4A 108.6 . . ?
V1 N4 H4A 108.6 . . ?
C6 N4 H4B 108.6 . . ?
V1 N4 H4B 108.6 . . ?
H4A N4 H4B 107.6 . . ?
N1 C1 C2 106(2) . . ?
N1 C1 H1A 110.4 . . ?
C2 C1 H1A 110.4 . . ?
N1 C1 H1B 110.4 . . ?
C2 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
N2 C2 C1 111(3) . . ?
N2 C2 H2C 109.4 . . ?
C1 C2 H2C 109.4 . . ?
N2 C2 H2D 109.4 . . ?
C1 C2 H2D 109.4 . . ?
H2C C2 H2D 108.0 . . ?
N1 C1' C2' 110.1(19) . . ?
N1 C1' H1'A 109.6 . . ?
C2' C1' H1'A 109.6 . . ?
N1 C1' H1'B 109.6 . . ?
C2' C1' H1'B 109.6 . . ?
H1'A C1' H1'B 108.2 . . ?
N2 C2' C1' 114(3) . . ?
N2 C2' H2'A 108.8 . . ?
C1' C2' H2'A 108.8 . . ?
N2 C2' H2'B 108.8 . . ?
C1' C2' H2'B 108.8 . . ?
H2'A C2' H2'B 107.7 . . ?
C4 C3 N2 112.4(12) . . ?
C4 C3 H3A 109.1 . . ?
N2 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
N2 C3 H3B 109.1 . . ?
H3A C3 H3B 107.8 . . ?
N3 C4 C3 111.5(10) . . ?
N3 C4 H4C 109.3 . . ?
C3 C4 H4C 109.3 . . ?
N3 C4 H4D 109.3 . . ?
C3 C4 H4D 109.3 . . ?
H4C C4 H4D 108.0 . . ?
N3 C5 C6 112.1(11) . . ?
N3 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
N3 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
N4 C6 C5 109.9(10) . . ?
N4 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
N4 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
V1 N1 C1 C2 48(4) . . . . ?
C3 N2 C2 C1 151(3) . . . . ?
V1 N2 C2 C1 32(4) . . . . ?
N1 C1 C2 N2 -54(5) . . . . ?
V1 N1 C1' C2' -12(5) . . . . ?
C3 N2 C2' C1' 91(4) . . . . ?
V1 N2 C2' C1' -47(4) . . . . ?
N1 C1' C2' N2 40(6) . . . . ?
C2 N2 C3 C4 -81(2) . . . . ?
C2' N2 C3 C4 -99(2) . . . . ?
V1 N2 C3 C4 36.5(15) . . . . ?
C5 N3 C4 C3 -96.9(15) . . . . ?
V1 N3 C4 C3 28.3(16) . . . . ?
N2 C3 C4 N3 -42.9(19) . . . . ?
C4 N3 C5 C6 82.1(14) . . . . ?
V1 N3 C5 C6 -44.8(14) . . . . ?
V1 N4 C6 C5 -20.7(15) . . . . ?
N3 C5 C6 N4 43.5(17) . . . . ?

_refine_diff_density_max         0.927
_refine_diff_density_min         -0.946
_refine_diff_density_rms         0.223



####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2144408'
loop_
_audit_author_name
_audit_author_address
'jian zhou'
;Chongqing Normal University
China
;
_audit_update_record             
;
2022-03-08 deposited with the CCDC.	2022-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H48 N12 O V2, As2 Se5'
_chemical_formula_sum            'C12 H48 As2 N12 O Se5 V2'
_chemical_formula_weight         1023.14
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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                   9.166(4)
_cell_length_b                   9.983(7)
_cell_length_c                   10.470(7)
_cell_angle_alpha                105.82(3)
_cell_angle_beta                 107.08(5)
_cell_angle_gamma                111.27(3)
_cell_volume                     772.2(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3693
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      27.41

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            red-black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.201
_exptl_crystal_F_000             494
_exptl_transmission_factor_min   0.775
_exptl_transmission_factor_max   0.937
_exptl_crystal_size_max          0.052
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.009
_exptl_absorpt_coefficient_mu    8.654
_shelx_estimated_absorpt_T_min   0.711
_shelx_estimated_absorpt_T_max   0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10106
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.344
_diffrn_reflns_theta_max         25.099
_diffrn_reflns_theta_full        25.099
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2735
_reflns_number_gt                2243
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0077P)²+0.3454P] 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         2735
_refine_ls_number_parameters     178
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0563
_refine_ls_wR_factor_gt          0.0523
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.051
_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
Se1 Se 0.57652(6) 0.18286(5) 0.44562(4) 0.03934(13) Uani 1 1 d . . . . .
Se2 Se 0.33685(5) 0.22282(5) 0.11903(4) 0.02833(11) Uani 1 1 d . . . . .
Se3 Se 0.64129(11) 0.57629(9) 0.51117(9) 0.0335(2) Uani 0.5 1 d . . P . .
V1 V 0.19319(7) 0.66962(6) 0.03990(6) 0.01538(14) Uani 1 1 d . . . . .
As1 As 0.41179(11) 0.30101(9) 0.37414(7) 0.0228(3) Uani 0.5009(15) 1 d . . P A
1
As1' As 0.53148(11) 0.36799(9) 0.36690(8) 0.0213(3) Uani 0.4991(15) 1 d . . P A
2
O1 O 0.0000 0.5000 0.0000 0.0176(7) Uani 1 2 d S . P . .
N1 N 0.4564(4) 0.8655(3) 0.1121(3) 0.0213(7) Uani 1 1 d . . . . .
H1A H 0.4781 0.8621 0.0341 0.026 Uiso 1 1 calc R U . . .
H1B H 0.4609 0.9584 0.1533 0.026 Uiso 1 1 calc R U . . .
N2 N 0.3593(4) 0.6006(3) 0.1667(3) 0.0239(7) Uani 1 1 d . . . . .
H2A H 0.3633 0.6264 0.2564 0.029 Uiso 1 1 calc R U . . .
H2B H 0.3158 0.4957 0.1232 0.029 Uiso 1 1 calc R U . . .
N3 N 0.0878(4) 0.7861(4) -0.0751(3) 0.0260(7) Uani 1 1 d D . . . .
H3A H -0.0251 0.7470 -0.0976 0.031 Uiso 1 1 calc R U . . .
H3B H 0.1412 0.8896 -0.0170 0.031 Uiso 1 1 calc R U . . .
N4 N 0.2024(4) 0.5724(4) -0.1676(3) 0.0260(7) Uani 1 1 d D . . . .
H4A H 0.3114 0.6183 -0.1565 0.031 Uiso 1 1 calc R U . . .
H4B H 0.1642 0.4684 -0.1979 0.031 Uiso 1 1 calc R U . . .
N5 N 0.1989(4) 0.8129(3) 0.2359(3) 0.0222(7) Uani 1 1 d . . . . .
H5A H 0.1953 0.7607 0.2926 0.027 Uiso 1 1 calc R U . . .
H5B H 0.3016 0.9008 0.2840 0.027 Uiso 1 1 calc R U . . .
N6 N -0.0063(5) 0.7737(4) 0.4039(4) 0.0380(9) Uani 1 1 d D . . . .
C1 C 0.5887(5) 0.8513(5) 0.2190(4) 0.0307(9) Uani 1 1 d . . . . .
H1C H 0.5999 0.9011 0.3174 0.037 Uiso 1 1 calc R U . . .
H1D H 0.7006 0.9053 0.2190 0.037 Uiso 1 1 calc R U . . .
C2 C 0.5376(5) 0.6807(5) 0.1792(4) 0.0314(9) Uani 1 1 d . . . . .
H2C H 0.5396 0.6332 0.0860 0.038 Uiso 1 1 calc R U . . .
H2D H 0.6180 0.6700 0.2547 0.038 Uiso 1 1 calc R U . . .
C3 C 0.1114(7) 0.7621(5) -0.2101(4) 0.0501(13) Uani 1 1 d D . . . .
H3C H 0.2265 0.8416 -0.1873 0.060 Uiso 1 1 calc R U . . .
H3D H 0.0261 0.7744 -0.2797 0.060 Uiso 1 1 calc R U . . .
C4 C 0.0913(7) 0.6026(5) -0.2771(4) 0.0497(13) Uani 1 1 d D . . . .
H4C H 0.1225 0.5934 -0.3587 0.060 Uiso 1 1 calc R U . . .
H4D H -0.0295 0.5235 -0.3157 0.060 Uiso 1 1 calc R U . . .
C5 C 0.0639(5) 0.8618(5) 0.2248(4) 0.0279(9) Uani 1 1 d . . . . .
H5C H -0.0471 0.7749 0.1467 0.034 Uiso 1 1 calc R U . . .
H5D H 0.0925 0.9511 0.1989 0.034 Uiso 1 1 calc R U . . .
C6 C 0.0480(5) 0.9082(4) 0.3672(4) 0.0305(9) Uani 1 1 d D . . . .
H6D H 0.1593 0.9939 0.4459 0.037 Uiso 1 1 calc R U . . .
H6E H -0.0365 0.9460 0.3579 0.037 Uiso 1 1 calc R U . . .
H6B H -0.068(5) 0.780(5) 0.449(4) 0.045(13) Uiso 1 1 d D . . . .
H6A H 0.081(5) 0.772(6) 0.464(5) 0.070(18) Uiso 1 1 d 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
Se1 As1 2.3111(13) . ?
Se1 As1' 2.3345(16) . ?
Se2 As1' 2.318(2) . ?
Se2 As1 2.369(2) . ?
Se3 As1 1.7755(14) 2_666 ?
Se3 As1' 1.869(2) . ?
Se3 Se3 2.382(2) 2_666 ?
Se3 As1' 2.4262(15) 2_666 ?
Se3 As1 2.433(3) . ?
V1 O1 1.7839(14) . ?
V1 N5 2.131(3) . ?
V1 N2 2.151(3) . ?
V1 N3 2.152(3) . ?
V1 N4 2.165(3) . ?
V1 N1 2.217(3) . ?
As1 Se3 1.7755(14) 2_666 ?
As1' Se3 2.4262(15) 2_666 ?
O1 V1 1.7839(14) 2_565 ?
N1 C1 1.469(4) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N2 C2 1.482(5) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N3 C3 1.461(4) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N4 C4 1.472(5) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N5 C5 1.472(4) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N6 C6 1.451(5) . ?
N6 H6B 0.84(3) . ?
N6 H6A 0.87(3) . ?
C1 C2 1.488(5) . ?
C1 H1C 0.9700 . ?
C1 H1D 0.9700 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 C4 1.471(5) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 H4C 0.9700 . ?
C4 H4D 0.9700 . ?
C5 C6 1.503(5) . ?
C5 H5C 0.9700 . ?
C5 H5D 0.9700 . ?
C6 H6D 0.9700 . ?
C6 H6E 0.9700 . ?

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
As1 Se3 Se3 69.91(8) 2_666 2_666 ?
As1' Se3 Se3 68.38(7) . 2_666 ?
As1' Se3 As1' 114.13(6) . 2_666 ?
Se3 Se3 As1' 45.75(5) 2_666 2_666 ?
As1 Se3 As1 113.17(7) 2_666 . ?
Se3 Se3 As1 43.27(5) 2_666 . ?
O1 V1 N5 93.56(11) . . ?
O1 V1 N2 92.68(10) . . ?
N5 V1 N2 90.36(12) . . ?
O1 V1 N3 101.57(10) . . ?
N5 V1 N3 89.49(12) . . ?
N2 V1 N3 165.74(12) . . ?
O1 V1 N4 96.00(11) . . ?
N5 V1 N4 166.98(12) . . ?
N2 V1 N4 97.99(12) . . ?
N3 V1 N4 79.95(12) . . ?
O1 V1 N1 170.45(8) . . ?
N5 V1 N1 86.01(13) . . ?
N2 V1 N1 77.79(12) . . ?
N3 V1 N1 87.97(12) . . ?
N4 V1 N1 86.02(13) . . ?
Se3 As1 Se1 126.65(6) 2_666 . ?
Se3 As1 Se2 129.12(6) 2_666 . ?
Se1 As1 Se2 104.23(5) . . ?
Se3 As1 Se3 66.83(7) 2_666 . ?
Se1 As1 Se3 98.12(7) . . ?
Se2 As1 Se3 109.20(7) . . ?
Se3 As1' Se2 138.15(6) . . ?
Se3 As1' Se1 116.58(7) . . ?
Se2 As1' Se1 105.12(6) . . ?
Se3 As1' Se3 65.87(6) . 2_666 ?
Se2 As1' Se3 104.48(6) . 2_666 ?
Se1 As1' Se3 100.46(5) . 2_666 ?
V1 O1 V1 180.0 . 2_565 ?
C1 N1 V1 110.3(2) . . ?
C1 N1 H1A 109.6 . . ?
V1 N1 H1A 109.6 . . ?
C1 N1 H1B 109.6 . . ?
V1 N1 H1B 109.6 . . ?
H1A N1 H1B 108.1 . . ?
C2 N2 V1 110.5(2) . . ?
C2 N2 H2A 109.6 . . ?
V1 N2 H2A 109.6 . . ?
C2 N2 H2B 109.6 . . ?
V1 N2 H2B 109.6 . . ?
H2A N2 H2B 108.1 . . ?
C3 N3 V1 110.1(2) . . ?
C3 N3 H3A 109.6 . . ?
V1 N3 H3A 109.6 . . ?
C3 N3 H3B 109.6 . . ?
V1 N3 H3B 109.6 . . ?
H3A N3 H3B 108.1 . . ?
C4 N4 V1 108.2(2) . . ?
C4 N4 H4A 110.1 . . ?
V1 N4 H4A 110.1 . . ?
C4 N4 H4B 110.1 . . ?
V1 N4 H4B 110.1 . . ?
H4A N4 H4B 108.4 . . ?
C5 N5 V1 119.5(2) . . ?
C5 N5 H5A 107.4 . . ?
V1 N5 H5A 107.4 . . ?
C5 N5 H5B 107.4 . . ?
V1 N5 H5B 107.4 . . ?
H5A N5 H5B 107.0 . . ?
C6 N6 H6B 110(3) . . ?
C6 N6 H6A 113(4) . . ?
H6B N6 H6A 105(4) . . ?
N1 C1 C2 109.7(3) . . ?
N1 C1 H1C 109.7 . . ?
C2 C1 H1C 109.7 . . ?
N1 C1 H1D 109.7 . . ?
C2 C1 H1D 109.7 . . ?
H1C C1 H1D 108.2 . . ?
N2 C2 C1 107.6(3) . . ?
N2 C2 H2C 110.2 . . ?
C1 C2 H2C 110.2 . . ?
N2 C2 H2D 110.2 . . ?
C1 C2 H2D 110.2 . . ?
H2C C2 H2D 108.5 . . ?
N3 C3 C4 110.4(3) . . ?
N3 C3 H3C 109.6 . . ?
C4 C3 H3C 109.6 . . ?
N3 C3 H3D 109.6 . . ?
C4 C3 H3D 109.6 . . ?
H3C C3 H3D 108.1 . . ?
C3 C4 N4 110.8(3) . . ?
C3 C4 H4C 109.5 . . ?
N4 C4 H4C 109.5 . . ?
C3 C4 H4D 109.5 . . ?
N4 C4 H4D 109.5 . . ?
H4C C4 H4D 108.1 . . ?
N5 C5 C6 111.7(3) . . ?
N5 C5 H5C 109.3 . . ?
C6 C5 H5C 109.3 . . ?
N5 C5 H5D 109.3 . . ?
C6 C5 H5D 109.3 . . ?
H5C C5 H5D 107.9 . . ?
N6 C6 C5 110.6(3) . . ?
N6 C6 H6D 109.5 . . ?
C5 C6 H6D 109.5 . . ?
N6 C6 H6E 109.5 . . ?
C5 C6 H6E 109.5 . . ?
H6D C6 H6E 108.1 . . ?

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
Se3 Se3 As1' Se2 84.87(9) 2_666 . . . ?
As1' Se3 As1' Se2 84.86(9) 2_666 . . . ?
Se3 Se3 As1' Se1 -89.90(7) 2_666 . . . ?
As1' Se3 As1' Se1 -89.90(7) 2_666 . . . ?
As1' Se3 As1' Se3 -0.001(0) 2_666 . . 2_666 ?
V1 N1 C1 C2 35.7(3) . . . . ?
V1 N2 C2 C1 46.2(3) . . . . ?
N1 C1 C2 N2 -54.0(4) . . . . ?
V1 N3 C3 C4 35.9(4) . . . . ?
N3 C3 C4 N4 -51.5(5) . . . . ?
V1 N4 C4 C3 40.1(4) . . . . ?
V1 N5 C5 C6 159.3(3) . . . . ?
N5 C5 C6 N6 -62.8(4) . . . . ?

_refine_diff_density_max         0.871
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.090



