#------------------------------------------------------------------------------
#$Date: 2025-07-01 13:49:04 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1128 $
#$URL: svn://crystallography.net/testcod/cif/7/70/00/7700003.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7700003
loop_
_publ_author_name
'Asano, Shuto'
'Niwa, Ken'
'Sasaki, Takuya'
'Gaida, Nico Alexander'
'Hasegawa, Masashi'
_publ_section_title
;
 High pressure synthesis and the valence state of vanadium ions for the
 novel transition metal pernitride, CuAl2-type VN2
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              2656
_journal_page_last               2659
_journal_paper_doi               10.1039/D1DT04310B
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'N2 V'
_chemical_formula_sum            'N2 V'
_chemical_formula_weight         78.955
_chemical_name_common            VN2
_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_Hall           '-I 4 2c'
_space_group_name_H-M_alt        'I 4/m c m'
_audit_update_record
;
2021-12-19 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.3015(1)
_cell_length_b                   4.3015(1)
_cell_length_c                   4.9827(2)
_cell_measurement_temperature    297
_cell_volume                     92.194(5)
_computing_cell_refinement       'RIETAN-FP (Izumi and Momma, 2007)'
_computing_molecular_graphics    'VESTA (Momma and Izumi, 2008)'
_computing_structure_refinement  'RIETAN-FP (Izumi and Momma, 2007)'
_diffrn_ambient_temperature      297
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            ADSC
_diffrn_measurement_device_type  'AichiSR BL2S1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.749570
_diffrn_source                   'Synchrotron radiation'
_diffrn_source_type              'AichiSR BL2S1'
_exptl_crystal_density_diffrn    5.6883
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'indefinite shape'
_exptl_crystal_F_000             148.00
_pd_block_id                     2021-09-16_phase_1
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  black
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.0100
_pd_meas_2theta_range_max        52.9900
_pd_meas_2theta_range_min        1.0000
_pd_meas_number_of_points        5200
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.0100
_pd_proc_2theta_range_max        52.9900
_pd_proc_2theta_range_min        13.2100
_pd_proc_ls_background_function  'Legendre polynomials'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     'split pseudo-Voigt function'
_pd_proc_ls_prof_R_factor        0.00855
_pd_proc_ls_prof_wR_expected     0.03392
_pd_proc_ls_prof_wR_factor       0.01211
_pd_spec_mounting                ' ?'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   irregular
_refine_diff_density_max         0.0
_refine_diff_density_min         0.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.3570
_refine_ls_matrix_type           full
_refine_ls_number_constraints    1
_refine_ls_number_parameters     53
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.00315
_refine_ls_R_Fsqd_factor         0.00161
_refine_ls_R_I_factor            0.00561
_refine_ls_shift/su_max          0.0
_refine_ls_weighting_details     1/yi
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            d1dt04310b2.cif
_cod_data_source_block           phase_1
_cod_original_cell_volume        92.195(5)
_cod_database_code               7700003
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -y,x,z
4 y,-x,z
5 -x,y,-z+1/2
6 x,-y,-z+1/2
7 y,x,-z+1/2
8 -y,-x,-z+1/2
9 -x,-y,-z
10 x,y,-z
11 y,-x,-z
12 -y,x,-z
13 x,-y,z+1/2
14 -x,y,z+1/2
15 -y,-x,z+1/2
16 y,x,z+1/2
17 x+1/2,y+1/2,z+1/2
18 -x+1/2,-y+1/2,z+1/2
19 -y+1/2,x+1/2,z+1/2
20 y+1/2,-x+1/2,z+1/2
21 -x+1/2,y+1/2,-z
22 x+1/2,-y+1/2,-z
23 y+1/2,x+1/2,-z
24 -y+1/2,-x+1/2,-z
25 -x+1/2,-y+1/2,-z+1/2
26 x+1/2,y+1/2,-z+1/2
27 y+1/2,-x+1/2,-z+1/2
28 -y+1/2,x+1/2,-z+1/2
29 x+1/2,-y+1/2,z
30 -x+1/2,y+1/2,z
31 -y+1/2,-x+1/2,z
32 y+1/2,x+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
V1@1 0 0 0.25 1 4 a Uiso 0.0039(5) V
N1@1 0.1151(3) 0.6151(3) 0.5 1 8 h Uiso 0.01267 N
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0026 0.0037 'International Tables for Crystallography, Vol. C'
V V 0.2791 0.6011 'International Tables for Crystallography, Vol. C'
Re Re -2.0627 7.7605 'International Tables for Crystallography, Vol. C'
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1@1 V1@1 N1@1 134.68(8) 8_655 . 2_565 ?
N1@1 V1@1 N1@1 70.01(1) 8_655 . 6_565 ?
N1@1 V1@1 N1@1 153.13(7) 8_655 . 4_455 ?
N1@1 V1@1 N1@1 108.43(2) 8_655 . 7_455 ?
N1@1 V1@1 N1@1 88.90(3) 8_655 . 1_545 ?
N1@1 V1@1 N1@1 70.01(1) 8_655 . 5_545 ?
N1@1 V1@1 N1@1 77.99(6) 8_655 . 3_655 ?
N1@1 V1@1 V1@1 54.22(1) 8_655 . 9_555 ?
N1@1 V1@1 V1@1 125.78(1) 8_655 . 9_556 ?
N1@1 V1@1 N1@1 108.85(2) 8_655 . 1_555 ?
N1@1 V1@1 N1@1 99.67(2) 8_655 . 2_555 ?
N1@1 V1@1 N1@1 167.88(3) 8_655 . 3_555 ?
N1@1 V1@1 N1@1 60.888(4) 8_655 . 4_555 ?
N1@1 V1@1 N1@1 95.25(4) 8_655 . 5_555 ?
N1@1 V1@1 N1@1 54.37(5) 8_655 . 6_555 ?
N1@1 V1@1 N1@1 25.83(6) 8_655 . 7_555 ?
N1@1 V1@1 N1@1 114.14(3) 8_655 . 8_555 ?
N1@1 V1@1 V1@1 67.34(4) 8_655 . 25_555 ?
N1@1 V1@1 V1@1 135.55(2) 8_655 . 25_455 ?
N1@1 V1@1 V1@1 44.45(2) 8_655 . 25_545 ?
N1@1 V1@1 V1@1 112.66(4) 8_655 . 25_445 ?
N1@1 V1@1 N1@1 77.99(6) 2_565 . 6_565 ?
N1@1 V1@1 N1@1 70.01(1) 2_565 . 4_455 ?
N1@1 V1@1 N1@1 88.90(3) 2_565 . 7_455 ?
N1@1 V1@1 N1@1 108.43(2) 2_565 . 1_545 ?
N1@1 V1@1 N1@1 153.13(7) 2_565 . 5_545 ?
N1@1 V1@1 N1@1 70.01(1) 2_565 . 3_655 ?
N1@1 V1@1 V1@1 125.79(1) 2_565 . 9_555 ?
N1@1 V1@1 V1@1 54.22(1) 2_565 . 9_556 ?
N1@1 V1@1 N1@1 25.83(6) 2_565 . 1_555 ?
N1@1 V1@1 N1@1 114.14(3) 2_565 . 2_555 ?
N1@1 V1@1 N1@1 54.37(5) 2_565 . 3_555 ?
N1@1 V1@1 N1@1 95.25(4) 2_565 . 4_555 ?
N1@1 V1@1 N1@1 60.888(4) 2_565 . 5_555 ?
N1@1 V1@1 N1@1 167.88(3) 2_565 . 6_555 ?
N1@1 V1@1 N1@1 108.85(2) 2_565 . 7_555 ?
N1@1 V1@1 N1@1 99.67(2) 2_565 . 8_555 ?
N1@1 V1@1 V1@1 67.34(4) 2_565 . 25_555 ?
N1@1 V1@1 V1@1 44.45(2) 2_565 . 25_455 ?
N1@1 V1@1 V1@1 135.55(2) 2_565 . 25_545 ?
N1@1 V1@1 V1@1 112.66(4) 2_565 . 25_445 ?
N1@1 V1@1 N1@1 134.68(8) 6_565 . 4_455 ?
N1@1 V1@1 N1@1 70.01(1) 6_565 . 7_455 ?
N1@1 V1@1 N1@1 153.13(7) 6_565 . 1_545 ?
N1@1 V1@1 N1@1 108.43(2) 6_565 . 5_545 ?
N1@1 V1@1 N1@1 88.90(3) 6_565 . 3_655 ?
N1@1 V1@1 V1@1 54.22(1) 6_565 . 9_555 ?
N1@1 V1@1 V1@1 125.78(1) 6_565 . 9_556 ?
N1@1 V1@1 N1@1 60.888(4) 6_565 . 1_555 ?
N1@1 V1@1 N1@1 167.88(3) 6_565 . 2_555 ?
N1@1 V1@1 N1@1 108.85(2) 6_565 . 3_555 ?
N1@1 V1@1 N1@1 99.67(2) 6_565 . 4_555 ?
N1@1 V1@1 N1@1 25.83(6) 6_565 . 5_555 ?
N1@1 V1@1 N1@1 114.14(3) 6_565 . 6_555 ?
N1@1 V1@1 N1@1 54.37(5) 6_565 . 7_555 ?
N1@1 V1@1 N1@1 95.25(4) 6_565 . 8_555 ?
N1@1 V1@1 V1@1 44.45(2) 6_565 . 25_555 ?
N1@1 V1@1 V1@1 67.34(4) 6_565 . 25_455 ?
N1@1 V1@1 V1@1 112.66(4) 6_565 . 25_545 ?
N1@1 V1@1 V1@1 135.55(2) 6_565 . 25_445 ?
N1@1 V1@1 N1@1 77.99(6) 4_455 . 7_455 ?
N1@1 V1@1 N1@1 70.01(1) 4_455 . 1_545 ?
N1@1 V1@1 N1@1 88.90(3) 4_455 . 5_545 ?
N1@1 V1@1 N1@1 108.43(2) 4_455 . 3_655 ?
N1@1 V1@1 V1@1 125.78(1) 4_455 . 9_555 ?
N1@1 V1@1 V1@1 54.22(1) 4_455 . 9_556 ?
N1@1 V1@1 N1@1 95.25(4) 4_455 . 1_555 ?
N1@1 V1@1 N1@1 54.37(5) 4_455 . 2_555 ?
N1@1 V1@1 N1@1 25.83(6) 4_455 . 3_555 ?
N1@1 V1@1 N1@1 114.14(3) 4_455 . 4_555 ?
N1@1 V1@1 N1@1 108.85(2) 4_455 . 5_555 ?
N1@1 V1@1 N1@1 99.67(2) 4_455 . 6_555 ?
N1@1 V1@1 N1@1 167.88(3) 4_455 . 7_555 ?
N1@1 V1@1 N1@1 60.888(4) 4_455 . 8_555 ?
N1@1 V1@1 V1@1 135.55(2) 4_455 . 25_555 ?
N1@1 V1@1 V1@1 67.34(4) 4_455 . 25_455 ?
N1@1 V1@1 V1@1 112.66(4) 4_455 . 25_545 ?
N1@1 V1@1 V1@1 44.45(2) 4_455 . 25_445 ?
N1@1 V1@1 N1@1 134.68(8) 7_455 . 1_545 ?
N1@1 V1@1 N1@1 70.01(1) 7_455 . 5_545 ?
N1@1 V1@1 N1@1 153.13(7) 7_455 . 3_655 ?
N1@1 V1@1 V1@1 54.22(1) 7_455 . 9_555 ?
N1@1 V1@1 V1@1 125.79(1) 7_455 . 9_556 ?
N1@1 V1@1 N1@1 99.67(2) 7_455 . 1_555 ?
N1@1 V1@1 N1@1 108.85(2) 7_455 . 2_555 ?
N1@1 V1@1 N1@1 60.888(4) 7_455 . 3_555 ?
N1@1 V1@1 N1@1 167.88(3) 7_455 . 4_555 ?
N1@1 V1@1 N1@1 54.37(5) 7_455 . 5_555 ?
N1@1 V1@1 N1@1 95.25(4) 7_455 . 6_555 ?
N1@1 V1@1 N1@1 114.14(3) 7_455 . 7_555 ?
N1@1 V1@1 N1@1 25.83(6) 7_455 . 8_555 ?
N1@1 V1@1 V1@1 112.66(4) 7_455 . 25_555 ?
N1@1 V1@1 V1@1 44.45(2) 7_455 . 25_455 ?
N1@1 V1@1 V1@1 135.55(2) 7_455 . 25_545 ?
N1@1 V1@1 V1@1 67.34(4) 7_455 . 25_445 ?
N1@1 V1@1 N1@1 77.99(6) 1_545 . 5_545 ?
N1@1 V1@1 N1@1 70.01(1) 1_545 . 3_655 ?
N1@1 V1@1 V1@1 125.78(1) 1_545 . 9_555 ?
N1@1 V1@1 V1@1 54.22(1) 1_545 . 9_556 ?
N1@1 V1@1 N1@1 114.14(3) 1_545 . 1_555 ?
N1@1 V1@1 N1@1 25.83(6) 1_545 . 2_555 ?
N1@1 V1@1 N1@1 95.25(4) 1_545 . 3_555 ?
N1@1 V1@1 N1@1 54.37(5) 1_545 . 4_555 ?
N1@1 V1@1 N1@1 167.88(3) 1_545 . 5_555 ?
N1@1 V1@1 N1@1 60.888(4) 1_545 . 6_555 ?
N1@1 V1@1 N1@1 99.67(2) 1_545 . 7_555 ?
N1@1 V1@1 N1@1 108.85(2) 1_545 . 8_555 ?
N1@1 V1@1 V1@1 112.66(4) 1_545 . 25_555 ?
N1@1 V1@1 V1@1 135.55(2) 1_545 . 25_455 ?
N1@1 V1@1 V1@1 44.45(2) 1_545 . 25_545 ?
N1@1 V1@1 V1@1 67.34(4) 1_545 . 25_445 ?
N1@1 V1@1 N1@1 134.68(8) 5_545 . 3_655 ?
N1@1 V1@1 V1@1 54.22(1) 5_545 . 9_555 ?
N1@1 V1@1 V1@1 125.79(1) 5_545 . 9_556 ?
N1@1 V1@1 N1@1 167.88(3) 5_545 . 1_555 ?
N1@1 V1@1 N1@1 60.888(4) 5_545 . 2_555 ?
N1@1 V1@1 N1@1 99.67(2) 5_545 . 3_555 ?
N1@1 V1@1 N1@1 108.85(2) 5_545 . 4_555 ?
N1@1 V1@1 N1@1 114.14(3) 5_545 . 5_555 ?
N1@1 V1@1 N1@1 25.83(6) 5_545 . 6_555 ?
N1@1 V1@1 N1@1 95.25(4) 5_545 . 7_555 ?
N1@1 V1@1 N1@1 54.37(5) 5_545 . 8_555 ?
N1@1 V1@1 V1@1 135.55(2) 5_545 . 25_555 ?
N1@1 V1@1 V1@1 112.66(4) 5_545 . 25_455 ?
N1@1 V1@1 V1@1 67.34(4) 5_545 . 25_545 ?
N1@1 V1@1 V1@1 44.45(2) 5_545 . 25_445 ?
N1@1 V1@1 V1@1 125.79(1) 3_655 . 9_555 ?
N1@1 V1@1 V1@1 54.22(1) 3_655 . 9_556 ?
N1@1 V1@1 N1@1 54.37(5) 3_655 . 1_555 ?
N1@1 V1@1 N1@1 95.25(4) 3_655 . 2_555 ?
N1@1 V1@1 N1@1 114.14(3) 3_655 . 3_555 ?
N1@1 V1@1 N1@1 25.83(6) 3_655 . 4_555 ?
N1@1 V1@1 N1@1 99.67(2) 3_655 . 5_555 ?
N1@1 V1@1 N1@1 108.85(2) 3_655 . 6_555 ?
N1@1 V1@1 N1@1 60.888(4) 3_655 . 7_555 ?
N1@1 V1@1 N1@1 167.88(3) 3_655 . 8_555 ?
N1@1 V1@1 V1@1 44.45(2) 3_655 . 25_555 ?
N1@1 V1@1 V1@1 112.66(4) 3_655 . 25_455 ?
N1@1 V1@1 V1@1 67.34(4) 3_655 . 25_545 ?
N1@1 V1@1 V1@1 135.55(2) 3_655 . 25_445 ?
V1@1 V1@1 V1@1 180 9_555 . 9_556 ?
V1@1 V1@1 N1@1 114.83(1) 9_555 . 1_555 ?
V1@1 V1@1 N1@1 114.83(1) 9_555 . 2_555 ?
V1@1 V1@1 N1@1 114.83(1) 9_555 . 3_555 ?
V1@1 V1@1 N1@1 114.83(1) 9_555 . 4_555 ?
V1@1 V1@1 N1@1 65.17(1) 9_555 . 5_555 ?
V1@1 V1@1 N1@1 65.17(1) 9_555 . 6_555 ?
V1@1 V1@1 N1@1 65.17(1) 9_555 . 7_555 ?
V1@1 V1@1 N1@1 65.17(1) 9_555 . 8_555 ?
V1@1 V1@1 V1@1 90 9_555 . 25_555 ?
V1@1 V1@1 V1@1 90 9_555 . 25_455 ?
V1@1 V1@1 V1@1 90 9_555 . 25_545 ?
V1@1 V1@1 V1@1 90 9_555 . 25_445 ?
V1@1 V1@1 N1@1 65.17(1) 9_556 . 1_555 ?
V1@1 V1@1 N1@1 65.17(1) 9_556 . 2_555 ?
V1@1 V1@1 N1@1 65.17(1) 9_556 . 3_555 ?
V1@1 V1@1 N1@1 65.17(1) 9_556 . 4_555 ?
V1@1 V1@1 N1@1 114.83(1) 9_556 . 5_555 ?
V1@1 V1@1 N1@1 114.83(1) 9_556 . 6_555 ?
V1@1 V1@1 N1@1 114.83(1) 9_556 . 7_555 ?
V1@1 V1@1 N1@1 114.83(1) 9_556 . 8_555 ?
V1@1 V1@1 V1@1 90 9_556 . 25_555 ?
V1@1 V1@1 V1@1 90 9_556 . 25_455 ?
V1@1 V1@1 V1@1 90 9_556 . 25_545 ?
V1@1 V1@1 V1@1 90 9_556 . 25_445 ?
N1@1 V1@1 N1@1 130.33(2) 1_555 . 2_555 ?
N1@1 V1@1 N1@1 79.840(9) 1_555 . 3_555 ?
N1@1 V1@1 N1@1 79.840(9) 1_555 . 4_555 ?
N1@1 V1@1 N1@1 53.737(6) 1_555 . 5_555 ?
N1@1 V1@1 N1@1 160.78(4) 1_555 . 6_555 ?
N1@1 V1@1 N1@1 83.03(4) 1_555 . 7_555 ?
N1@1 V1@1 N1@1 118.31(3) 1_555 . 8_555 ?
N1@1 V1@1 V1@1 41.51(2) 1_555 . 25_555 ?
N1@1 V1@1 V1@1 59.15(1) 1_555 . 25_455 ?
N1@1 V1@1 V1@1 120.85(1) 1_555 . 25_545 ?
N1@1 V1@1 V1@1 138.49(2) 1_555 . 25_445 ?
N1@1 V1@1 N1@1 79.840(9) 2_555 . 3_555 ?
N1@1 V1@1 N1@1 79.840(9) 2_555 . 4_555 ?
N1@1 V1@1 N1@1 160.78(4) 2_555 . 5_555 ?
N1@1 V1@1 N1@1 53.737(6) 2_555 . 6_555 ?
N1@1 V1@1 N1@1 118.31(3) 2_555 . 7_555 ?
N1@1 V1@1 N1@1 83.03(4) 2_555 . 8_555 ?
N1@1 V1@1 V1@1 138.49(2) 2_555 . 25_555 ?
N1@1 V1@1 V1@1 120.85(1) 2_555 . 25_455 ?
N1@1 V1@1 V1@1 59.15(1) 2_555 . 25_545 ?
N1@1 V1@1 V1@1 41.51(2) 2_555 . 25_445 ?
N1@1 V1@1 N1@1 130.33(2) 3_555 . 4_555 ?
N1@1 V1@1 N1@1 83.03(4) 3_555 . 5_555 ?
N1@1 V1@1 N1@1 118.31(3) 3_555 . 6_555 ?
N1@1 V1@1 N1@1 160.78(4) 3_555 . 7_555 ?
N1@1 V1@1 N1@1 53.737(6) 3_555 . 8_555 ?
N1@1 V1@1 V1@1 120.85(1) 3_555 . 25_555 ?
N1@1 V1@1 V1@1 41.51(2) 3_555 . 25_455 ?
N1@1 V1@1 V1@1 138.49(2) 3_555 . 25_545 ?
N1@1 V1@1 V1@1 59.15(1) 3_555 . 25_445 ?
N1@1 V1@1 N1@1 118.31(3) 4_555 . 5_555 ?
N1@1 V1@1 N1@1 83.03(4) 4_555 . 6_555 ?
N1@1 V1@1 N1@1 53.737(6) 4_555 . 7_555 ?
N1@1 V1@1 N1@1 160.78(4) 4_555 . 8_555 ?
N1@1 V1@1 V1@1 59.15(1) 4_555 . 25_555 ?
N1@1 V1@1 V1@1 138.49(2) 4_555 . 25_455 ?
N1@1 V1@1 V1@1 41.51(2) 4_555 . 25_545 ?
N1@1 V1@1 V1@1 120.85(1) 4_555 . 25_445 ?
N1@1 V1@1 N1@1 130.33(2) 5_555 . 6_555 ?
N1@1 V1@1 N1@1 79.840(9) 5_555 . 7_555 ?
N1@1 V1@1 N1@1 79.840(9) 5_555 . 8_555 ?
N1@1 V1@1 V1@1 59.15(1) 5_555 . 25_555 ?
N1@1 V1@1 V1@1 41.51(2) 5_555 . 25_455 ?
N1@1 V1@1 V1@1 138.49(2) 5_555 . 25_545 ?
N1@1 V1@1 V1@1 120.85(1) 5_555 . 25_445 ?
N1@1 V1@1 N1@1 79.840(9) 6_555 . 7_555 ?
N1@1 V1@1 N1@1 79.840(9) 6_555 . 8_555 ?
N1@1 V1@1 V1@1 120.85(1) 6_555 . 25_555 ?
N1@1 V1@1 V1@1 138.49(2) 6_555 . 25_455 ?
N1@1 V1@1 V1@1 41.51(2) 6_555 . 25_545 ?
N1@1 V1@1 V1@1 59.15(1) 6_555 . 25_445 ?
N1@1 V1@1 N1@1 130.33(2) 7_555 . 8_555 ?
N1@1 V1@1 V1@1 41.51(2) 7_555 . 25_555 ?
N1@1 V1@1 V1@1 120.85(1) 7_555 . 25_455 ?
N1@1 V1@1 V1@1 59.15(1) 7_555 . 25_545 ?
N1@1 V1@1 V1@1 138.49(2) 7_555 . 25_445 ?
N1@1 V1@1 V1@1 138.49(2) 8_555 . 25_555 ?
N1@1 V1@1 V1@1 59.15(1) 8_555 . 25_455 ?
N1@1 V1@1 V1@1 120.85(1) 8_555 . 25_545 ?
N1@1 V1@1 V1@1 41.51(2) 8_555 . 25_445 ?
V1@1 V1@1 V1@1 90 25_555 . 25_455 ?
V1@1 V1@1 V1@1 90 25_555 . 25_545 ?
V1@1 V1@1 V1@1 180 25_555 . 25_445 ?
V1@1 V1@1 V1@1 180 25_455 . 25_545 ?
V1@1 V1@1 V1@1 90 25_455 . 25_445 ?
V1@1 V1@1 V1@1 90 25_545 . 25_445 ?
N1@1 N1@1 V1@1 112.66(4) 2_565 . 17_555 ?
N1@1 N1@1 V1@1 112.66(4) 2_565 . 25_555 ?
N1@1 N1@1 V1@1 112.66(4) 2_565 . 1_565 ?
N1@1 N1@1 V1@1 112.66(4) 2_565 . 9_566 ?
N1@1 N1@1 N1@1 163.35(5) 2_565 . 3_665 ?
N1@1 N1@1 N1@1 73.35(5) 2_565 . 4_465 ?
N1@1 N1@1 N1@1 73.35(5) 2_565 . 3_655 ?
N1@1 N1@1 N1@1 163.35(5) 2_565 . 4_565 ?
N1@1 N1@1 N1@1 74.86(3) 2_565 . 5_556 ?
N1@1 N1@1 N1@1 74.86(3) 2_565 . 5_555 ?
N1@1 N1@1 N1@1 74.86(3) 2_565 . 6_565 ?
N1@1 N1@1 N1@1 74.86(3) 2_565 . 6_566 ?
N1@1 N1@1 V1@1 41.51(2) 2_565 . 1_555 ?
N1@1 N1@1 V1@1 41.51(2) 2_565 . 9_556 ?
N1@1 N1@1 V1@1 41.51(2) 2_565 . 17_455 ?
N1@1 N1@1 V1@1 41.51(2) 2_565 . 25_455 ?
N1@1 N1@1 N1@1 123.38(5) 2_565 . 8_665 ?
N1@1 N1@1 N1@1 123.38(5) 2_565 . 8_666 ?
V1@1 N1@1 V1@1 71.57(2) 17_555 . 25_555 ?
V1@1 N1@1 V1@1 134.68(8) 17_555 . 1_565 ?
V1@1 N1@1 V1@1 91.11(3) 17_555 . 9_566 ?
V1@1 N1@1 N1@1 80.52(8) 17_555 . 3_665 ?
V1@1 N1@1 N1@1 142.59(1) 17_555 . 4_465 ?
V1@1 N1@1 N1@1 54.997(6) 17_555 . 3_655 ?
V1@1 N1@1 N1@1 54.997(6) 17_555 . 4_565 ?
V1@1 N1@1 N1@1 75.14(3) 17_555 . 5_556 ?
V1@1 N1@1 N1@1 146.14(5) 17_555 . 5_555 ?
V1@1 N1@1 N1@1 117.23(3) 17_555 . 6_565 ?
V1@1 N1@1 N1@1 51.01(3) 17_555 . 6_566 ?
V1@1 N1@1 V1@1 99.67(2) 17_555 . 1_555 ?
V1@1 N1@1 V1@1 71.15(2) 17_555 . 9_556 ?
V1@1 N1@1 V1@1 114.14(3) 17_555 . 17_455 ?
V1@1 N1@1 V1@1 154.17(6) 17_555 . 25_455 ?
V1@1 N1@1 N1@1 106.04(7) 17_555 . 8_665 ?
V1@1 N1@1 N1@1 45.55(2) 17_555 . 8_666 ?
V1@1 N1@1 V1@1 91.11(3) 25_555 . 1_565 ?
V1@1 N1@1 V1@1 134.68(8) 25_555 . 9_566 ?
V1@1 N1@1 N1@1 80.52(8) 25_555 . 3_665 ?
V1@1 N1@1 N1@1 142.59(1) 25_555 . 4_465 ?
V1@1 N1@1 N1@1 54.997(6) 25_555 . 3_655 ?
V1@1 N1@1 N1@1 54.997(6) 25_555 . 4_565 ?
V1@1 N1@1 N1@1 146.14(5) 25_555 . 5_556 ?
V1@1 N1@1 N1@1 75.14(3) 25_555 . 5_555 ?
V1@1 N1@1 N1@1 51.01(3) 25_555 . 6_565 ?
V1@1 N1@1 N1@1 117.23(3) 25_555 . 6_566 ?
V1@1 N1@1 V1@1 71.15(2) 25_555 . 1_555 ?
V1@1 N1@1 V1@1 99.67(2) 25_555 . 9_556 ?
V1@1 N1@1 V1@1 154.17(6) 25_555 . 17_455 ?
V1@1 N1@1 V1@1 114.14(3) 25_555 . 25_455 ?
V1@1 N1@1 N1@1 45.55(2) 25_555 . 8_665 ?
V1@1 N1@1 N1@1 106.04(7) 25_555 . 8_666 ?
V1@1 N1@1 V1@1 71.57(2) 1_565 . 9_566 ?
V1@1 N1@1 N1@1 54.997(6) 1_565 . 3_665 ?
V1@1 N1@1 N1@1 54.997(6) 1_565 . 4_465 ?
V1@1 N1@1 N1@1 142.59(1) 1_565 . 3_655 ?
V1@1 N1@1 N1@1 80.52(8) 1_565 . 4_565 ?
V1@1 N1@1 N1@1 117.23(3) 1_565 . 5_556 ?
V1@1 N1@1 N1@1 51.01(3) 1_565 . 5_555 ?
V1@1 N1@1 N1@1 75.14(3) 1_565 . 6_565 ?
V1@1 N1@1 N1@1 146.14(5) 1_565 . 6_566 ?
V1@1 N1@1 V1@1 114.14(3) 1_565 . 1_555 ?
V1@1 N1@1 V1@1 154.17(6) 1_565 . 9_556 ?
V1@1 N1@1 V1@1 99.67(2) 1_565 . 17_455 ?
V1@1 N1@1 V1@1 71.15(2) 1_565 . 25_455 ?
V1@1 N1@1 N1@1 45.55(2) 1_565 . 8_665 ?
V1@1 N1@1 N1@1 106.04(7) 1_565 . 8_666 ?
V1@1 N1@1 N1@1 54.997(6) 9_566 . 3_665 ?
V1@1 N1@1 N1@1 54.997(6) 9_566 . 4_465 ?
V1@1 N1@1 N1@1 142.59(1) 9_566 . 3_655 ?
V1@1 N1@1 N1@1 80.52(8) 9_566 . 4_565 ?
V1@1 N1@1 N1@1 51.01(3) 9_566 . 5_556 ?
V1@1 N1@1 N1@1 117.23(3) 9_566 . 5_555 ?
V1@1 N1@1 N1@1 146.14(5) 9_566 . 6_565 ?
V1@1 N1@1 N1@1 75.14(3) 9_566 . 6_566 ?
V1@1 N1@1 V1@1 154.17(6) 9_566 . 1_555 ?
V1@1 N1@1 V1@1 114.14(3) 9_566 . 9_556 ?
V1@1 N1@1 V1@1 71.15(2) 9_566 . 17_455 ?
V1@1 N1@1 V1@1 99.67(2) 9_566 . 25_455 ?
V1@1 N1@1 N1@1 106.04(7) 9_566 . 8_665 ?
V1@1 N1@1 N1@1 45.55(2) 9_566 . 8_666 ?
N1@1 N1@1 N1@1 90 3_665 . 4_465 ?
N1@1 N1@1 N1@1 123.3(1) 3_665 . 3_655 ?
N1@1 N1@1 N1@1 33.3(1) 3_665 . 4_565 ?
N1@1 N1@1 N1@1 100.101(5) 3_665 . 5_556 ?
N1@1 N1@1 N1@1 100.101(5) 3_665 . 5_555 ?
N1@1 N1@1 N1@1 108.97(5) 3_665 . 6_565 ?
N1@1 N1@1 N1@1 108.97(5) 3_665 . 6_566 ?
N1@1 N1@1 V1@1 149.80(5) 3_665 . 1_555 ?
N1@1 N1@1 V1@1 149.80(5) 3_665 . 9_556 ?
N1@1 N1@1 V1@1 124.79(2) 3_665 . 17_455 ?
N1@1 N1@1 V1@1 124.79(2) 3_665 . 25_455 ?
N1@1 N1@1 N1@1 58.19(6) 3_665 . 8_665 ?
N1@1 N1@1 N1@1 58.19(6) 3_665 . 8_666 ?
N1@1 N1@1 N1@1 146.7(1) 4_465 . 3_655 ?
N1@1 N1@1 N1@1 123.3(1) 4_465 . 4_565 ?
N1@1 N1@1 N1@1 71.03(5) 4_465 . 5_556 ?
N1@1 N1@1 N1@1 71.03(5) 4_465 . 5_555 ?
N1@1 N1@1 N1@1 100.101(5) 4_465 . 6_565 ?
N1@1 N1@1 N1@1 100.101(5) 4_465 . 6_566 ?
N1@1 N1@1 V1@1 106.07(6) 4_465 . 1_555 ?
N1@1 N1@1 V1@1 106.07(6) 4_465 . 9_556 ?
N1@1 N1@1 V1@1 45.11(3) 4_465 . 17_455 ?
N1@1 N1@1 V1@1 45.11(3) 4_465 . 25_455 ?
N1@1 N1@1 N1@1 99.07(1) 4_465 . 8_665 ?
N1@1 N1@1 N1@1 99.07(1) 4_465 . 8_666 ?
N1@1 N1@1 N1@1 90 3_655 . 4_565 ?
N1@1 N1@1 N1@1 100.101(5) 3_655 . 5_556 ?
N1@1 N1@1 N1@1 100.101(5) 3_655 . 5_555 ?
N1@1 N1@1 N1@1 71.03(5) 3_655 . 6_565 ?
N1@1 N1@1 N1@1 71.03(5) 3_655 . 6_566 ?
N1@1 N1@1 V1@1 45.11(3) 3_655 . 1_555 ?
N1@1 N1@1 V1@1 45.11(3) 3_655 . 9_556 ?
N1@1 N1@1 V1@1 106.07(6) 3_655 . 17_455 ?
N1@1 N1@1 V1@1 106.07(6) 3_655 . 25_455 ?
N1@1 N1@1 N1@1 99.07(1) 3_655 . 8_665 ?
N1@1 N1@1 N1@1 99.07(1) 3_655 . 8_666 ?
N1@1 N1@1 N1@1 108.97(5) 4_565 . 5_556 ?
N1@1 N1@1 N1@1 108.97(5) 4_565 . 5_555 ?
N1@1 N1@1 N1@1 100.101(5) 4_565 . 6_565 ?
N1@1 N1@1 N1@1 100.101(5) 4_565 . 6_566 ?
N1@1 N1@1 V1@1 124.79(2) 4_565 . 1_555 ?
N1@1 N1@1 V1@1 124.79(2) 4_565 . 9_556 ?
N1@1 N1@1 V1@1 149.80(5) 4_565 . 17_455 ?
N1@1 N1@1 V1@1 149.80(5) 4_565 . 25_455 ?
N1@1 N1@1 N1@1 58.19(6) 4_565 . 8_665 ?
N1@1 N1@1 N1@1 58.19(6) 4_565 . 8_666 ?
N1@1 N1@1 N1@1 136.66(9) 5_556 . 5_555 ?
N1@1 N1@1 N1@1 149.73(6) 5_556 . 6_565 ?
N1@1 N1@1 N1@1 30.27(6) 5_556 . 6_566 ?
N1@1 N1@1 V1@1 109.19(3) 5_556 . 1_555 ?
N1@1 N1@1 V1@1 63.132(3) 5_556 . 9_556 ?
N1@1 N1@1 V1@1 43.97(3) 5_556 . 17_455 ?
N1@1 N1@1 V1@1 93.49(6) 5_556 . 25_455 ?
N1@1 N1@1 N1@1 156.88(5) 5_556 . 8_665 ?
N1@1 N1@1 N1@1 50.78(1) 5_556 . 8_666 ?
N1@1 N1@1 N1@1 30.27(6) 5_555 . 6_565 ?
N1@1 N1@1 N1@1 149.73(6) 5_555 . 6_566 ?
N1@1 N1@1 V1@1 63.132(3) 5_555 . 1_555 ?
N1@1 N1@1 V1@1 109.19(3) 5_555 . 9_556 ?
N1@1 N1@1 V1@1 93.49(6) 5_555 . 17_455 ?
N1@1 N1@1 V1@1 43.97(3) 5_555 . 25_455 ?
N1@1 N1@1 N1@1 50.78(1) 5_555 . 8_665 ?
N1@1 N1@1 N1@1 156.88(5) 5_555 . 8_666 ?
N1@1 N1@1 N1@1 136.66(9) 6_565 . 6_566 ?
N1@1 N1@1 V1@1 43.97(3) 6_565 . 1_555 ?
N1@1 N1@1 V1@1 93.49(6) 6_565 . 9_556 ?
N1@1 N1@1 V1@1 109.19(3) 6_565 . 17_455 ?
N1@1 N1@1 V1@1 63.132(3) 6_565 . 25_455 ?
N1@1 N1@1 N1@1 50.78(1) 6_565 . 8_665 ?
N1@1 N1@1 N1@1 156.88(5) 6_565 . 8_666 ?
N1@1 N1@1 V1@1 93.49(6) 6_566 . 1_555 ?
N1@1 N1@1 V1@1 43.97(3) 6_566 . 9_556 ?
N1@1 N1@1 V1@1 63.132(3) 6_566 . 17_455 ?
N1@1 N1@1 V1@1 109.19(3) 6_566 . 25_455 ?
N1@1 N1@1 N1@1 156.88(5) 6_566 . 8_665 ?
N1@1 N1@1 N1@1 50.78(1) 6_566 . 8_666 ?
V1@1 N1@1 V1@1 49.67(2) 1_555 . 9_556 ?
V1@1 N1@1 V1@1 83.03(4) 1_555 . 17_455 ?
V1@1 N1@1 V1@1 61.70(3) 1_555 . 25_455 ?
V1@1 N1@1 N1@1 93.51(3) 1_555 . 8_665 ?
V1@1 N1@1 N1@1 139.70(3) 1_555 . 8_666 ?
V1@1 N1@1 V1@1 61.70(3) 9_556 . 17_455 ?
V1@1 N1@1 V1@1 83.03(4) 9_556 . 25_455 ?
V1@1 N1@1 N1@1 139.70(3) 9_556 . 8_665 ?
V1@1 N1@1 N1@1 93.51(3) 9_556 . 8_666 ?
V1@1 N1@1 V1@1 49.67(2) 17_455 . 25_455 ?
V1@1 N1@1 N1@1 139.70(3) 17_455 . 8_665 ?
V1@1 N1@1 N1@1 93.51(3) 17_455 . 8_666 ?
V1@1 N1@1 N1@1 93.51(3) 25_455 . 8_665 ?
V1@1 N1@1 N1@1 139.70(3) 25_455 . 8_666 ?
N1@1 N1@1 N1@1 113.2(1) 8_665 . 8_666 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1@1 N1@1 2.1303(6) . 8_655 ?
V1@1 N1@1 2.1303(6) . 2_565 ?
V1@1 N1@1 2.1303(6) . 6_565 ?
V1@1 N1@1 2.1303(6) . 4_455 ?
V1@1 N1@1 2.1303(6) . 7_455 ?
V1@1 N1@1 2.1303(6) . 1_545 ?
V1@1 N1@1 2.1303(6) . 5_545 ?
V1@1 N1@1 2.1303(6) . 3_655 ?
V1@1 V1@1 2.4914(1) . 9_555 ?
V1@1 V1@1 2.4914(1) . 9_556 ?
V1@1 N1@1 2.966(1) . 1_555 ?
V1@1 N1@1 2.966(1) . 2_555 ?
V1@1 N1@1 2.966(1) . 3_555 ?
V1@1 N1@1 2.966(1) . 4_555 ?
V1@1 N1@1 2.966(1) . 5_555 ?
V1@1 N1@1 2.966(1) . 6_555 ?
V1@1 N1@1 2.966(1) . 7_555 ?
V1@1 N1@1 2.966(1) . 8_555 ?
V1@1 V1@1 3.0416(1) . 25_555 ?
V1@1 V1@1 3.0416(1) . 25_455 ?
V1@1 V1@1 3.0416(1) . 25_545 ?
V1@1 V1@1 3.0416(1) . 25_445 ?
N1@1 N1@1 1.400(3) . 2_565 ?
N1@1 V1@1 2.1303(6) . 17_555 ?
N1@1 V1@1 2.1303(6) . 25_555 ?
N1@1 V1@1 2.1303(6) . 1_565 ?
N1@1 V1@1 2.1303(6) . 9_566 ?
N1@1 N1@1 2.444(1) . 3_665 ?
N1@1 N1@1 2.444(1) . 4_465 ?
N1@1 N1@1 2.444(1) . 3_655 ?
N1@1 N1@1 2.444(1) . 4_565 ?
N1@1 N1@1 2.6809(9) . 5_556 ?
N1@1 N1@1 2.6809(9) . 5_555 ?
N1@1 N1@1 2.6809(9) . 6_565 ?
N1@1 N1@1 2.6809(9) . 6_566 ?
N1@1 V1@1 2.966(1) . 1_555 ?
N1@1 V1@1 2.966(1) . 9_556 ?
N1@1 V1@1 2.966(1) . 17_455 ?
N1@1 V1@1 2.966(1) . 25_455 ?
N1@1 N1@1 2.984(2) . 8_665 ?
N1@1 N1@1 2.984(2) . 8_666 ?
loop_
_pd_peak_id
_refln_index_h
_refln_index_k
_refln_index_l
_pd_peak_2theta_centroid
_pd_peak_d_spacing
_pd_peak_intensity
_rietan_i100_meas
_refln_f_cal
_pd_peak_width_2theta
1 1 1 0 14.156 3.04161 - - 50.7069 0.16149
2 0 0 2 17.304 2.49136 - - 33.3152 0.16148
3 2 0 0 20.071 2.15074 3.21323 19.43 67.8869 0.16200
4 1 1 2 22.426 1.92735 - - 76.1719 0.16283
5 2 1 1 24.109 1.79459 - - 16.8286 0.16366
6 2 0 2 26.619 1.62802 - - 52.0097 0.16524
7 2 2 0 28.534 1.52081 - - 52.7136 0.16674
8 3 1 0 31.987 1.36025 - - 55.9478 0.17005
9 2 2 2 33.563 1.29807 - - 46.1959 0.17183
10 2 1 3 34.689 1.25716 0.11442 0.69 10.8169 0.17321
11 0 0 4 35.019 1.24568 0.44940 2.72 61.1618 0.17363
12 3 1 2 36.591 1.19389 1.19211 7.21 36.8207 0.17572
13 3 2 1 37.692 1.16023 0.12219 0.74 12.1192 0.17729
14 1 1 4 37.946 1.15275 0.47188 2.85 33.7658 0.17766
15 2 0 4 40.692 1.07793 0.63441 3.84 41.1801 0.18197
16 4 0 0 40.793 1.07537 0.13095 0.79 26.5416 0.18214
17 4 1 1 43.065 1.02112 0.00265 0.02 2.0290 0.18610
18 3 3 0 43.389 1.01387 0.18187 1.10 33.4353 0.18669
19 4 0 2 44.617 0.98732 0.71212 4.31 47.9106 0.18900
20 3 2 3 45.510 0.96896 0.05374 0.33 9.4943 0.19074
21 2 2 4 45.774 0.96367 0.37764 2.28 35.7689 0.19127
22 4 2 0 45.866 0.96184 0.34308 2.08 34.1488 0.19145
