# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_Zn3MoN4
_database_code_depnum_ccdc_archive 'CCDC 2308271'
loop_
_audit_author_name
_audit_author_address
'Ryan Klein'
;National Renewable Energy Laboratory
United States of America
;
_audit_update_record             
;
2023-11-15 deposited with the CCDC.	2024-05-01 downloaded from the CCDC.
;
_chemical_name_mineral           Zn3MoN4
_chemical_formula_sum            'Mo N4 Zn3'
_chemical_formula_weight         348.15
_cell_formula_units_Z            2
_cell_length_a                   6.549(4)
_cell_length_b                   5.673(3)
_cell_length_c                   5.3115(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     197.34(16)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P m n 21'
_exptl_crystal_density_diffrn    5.859
_symmetry_space_group_name_Hall  'P 2ac -2'
_computing_structure_refinement  'Topas Academic'
_refine_ls_number_parameters     35
_refine_ls_goodness_of_fit_all   1.796
_refine_ls_number_restraints     0
_refine_ls_matrix_type           full
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.1821
_diffrn_measurement_device_type  '28-ID-2 NSLS-II BNL'

_diffrn_ambient_temperature      295(1)
_cell_measurement_temperature    295(1)
_diffrn_ambient_pressure         ?
_cell_measurement_theta_max      16.95
_cell_measurement_theta_min      1
_cell_measurement_reflns_used    531
_diffrn_reflns_number            531
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_measured_fraction_theta_full 1.0
_exptl_crystal_description       N/A

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv

Zn1 Zn 4 0.2512(10) 0.8455(8) 0.6592(18) 1 0.49(8)
Zn2 Zn 2 0 0.3205(16) 0.6775(17) 1 0.45(17)
Mo1 Mo 2 0 0.6740(11) 0.1600(19) 1 0.26(4)
N1 N 4 0.752(5) 0.842(6) 0.025(2) 1 0.3(2)
N2 N 2 0 0.295(6) 0.104(5) 1 0.4(4)
N3 N 2 0 0.680(9) 0.590(4) 1 0.5(5)


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
Zn1 N2 1.84(3) 1_555 2_565
Zn1 N1 1.91(6) 1_555 4_475
Zn1 N3 1.93(4) 1_555 1_555
Zn1 N1 1.943(17) 1_555 3_656
Zn1 Zn2 3.16(2) 1_555 1_565
Zn1 Mo1 3.175(18) 1_555 2_575
Zn1 Zn2 3.176(13) 1_555 2_564
Zn1 Zn1 3.182(17) 1_555 2_574
Zn1 Zn1 3.182(17) 1_555 2_575
Zn2 N1 2.06(4) 1_555 4_465
Zn2 N1 2.06(4) 1_555 2_565
Zn2 N3 2.09(8) 1_555 1_555
Zn2 N2 2.27(9) 1_555 1_556
Zn2 N2 3.05(9) 1_555 1_555
Zn2 Zn1 3.16(2) 1_555 1_545
Zn2 Zn1 3.16(2) 1_555 3_545
Zn2 Zn1 3.176(13) 1_555 4_465
Zn2 Zn1 3.176(13) 1_555 2_565
Mo1 N1 2.01(4) 1_555 1_455
Mo1 N1 2.01(4) 1_555 3_655
Mo1 N2 2.17(5) 1_555 1_555
Mo1 N3 2.28(8) 1_555 1_555
Mo1 N3 3.03(8) 1_555 1_554
Mo1 Zn1 3.175(18) 1_555 4_474
Mo1 Zn1 3.175(18) 1_555 2_574
N1 Zn1 1.91(6) 1_555 4_574
N1 Zn1 1.943(17) 1_555 3_654
N1 Mo1 2.01(4) 1_555 1_655
N1 Zn2 2.06(4) 1_555 2_564
N1 N2 2.89(7) 1_555 2_564
N1 N3 2.97(7) 1_555 1_654
N1 N2 3.07(7) 1_555 1_665
N1 N3 3.20(9) 1_555 2_574
N2 Zn1 1.84(3) 1_555 2_564
N2 Zn1 1.84(3) 1_555 4_464
N2 Mo1 2.17(5) 1_555 1_555
N2 Zn2 2.27(9) 1_555 1_554
N2 N1 2.89(7) 1_555 2_565
N2 N1 2.89(7) 1_555 4_465
N2 Zn2 3.05(9) 1_555 1_555
N2 N1 3.07(7) 1_555 3_645
N2 N1 3.07(7) 1_555 1_445
N3 Zn1 1.93(4) 1_555 3_555
N3 Zn1 1.93(4) 1_555 1_555
N3 Zn2 2.09(8) 1_555 1_555
N3 Mo1 2.28(8) 1_555 1_555
N3 N1 2.97(7) 1_555 1_456
N3 N1 2.97(7) 1_555 3_656
N3 Mo1 3.03(8) 1_555 1_556
N3 N1 3.20(9) 1_555 2_575
N3 N1 3.20(9) 1_555 4_475

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
N1 Zn1 N2 110(2) 4_475 1_555 2_565
N3 Zn1 N1 113(3) 1_555 1_555 4_475
N3 Zn1 N2 121(3) 1_555 1_555 2_565
N1 Zn1 N3 100(3) 3_656 1_555 1_555
N1 Zn1 N1 112.5(13) 3_656 1_555 4_475
N1 Zn1 N2 99(3) 3_656 1_555 2_565
Zn2 Zn1 N1 88.4(16) 1_565 1_555 3_656
Zn2 Zn1 N3 89(2) 1_565 1_555 1_555
Zn2 Zn1 N1 38.9(11) 1_565 1_555 4_475
Zn2 Zn1 N2 146.8(15) 1_565 1_555 2_565
Mo1 Zn1 Zn2 62.3(4) 2_575 1_555 1_565
Mo1 Zn1 N1 90.8(16) 2_575 1_555 3_656
Mo1 Zn1 N3 149(2) 2_575 1_555 1_555
Mo1 Zn1 N1 37.1(11) 2_575 1_555 4_475
Mo1 Zn1 N2 85.2(13) 2_575 1_555 2_565
Zn2 Zn1 Mo1 89.5(4) 2_564 1_555 2_575
Zn2 Zn1 Zn2 123.0(5) 2_564 1_555 1_565
Zn2 Zn1 N1 143.9(13) 2_564 1_555 3_656
Zn2 Zn1 N3 98(2) 2_564 1_555 1_555
Zn2 Zn1 N1 88.4(10) 2_564 1_555 4_475
Zn2 Zn1 N2 45(3) 2_564 1_555 2_565
Zn1 Zn1 Zn2 59.6(4) 2_574 1_555 2_564
Zn1 Zn1 Mo1 62.0(5) 2_574 1_555 2_575
Zn1 Zn1 Zn2 63.5(5) 2_574 1_555 1_565
Zn1 Zn1 N1 147.2(19) 2_574 1_555 3_656
Zn1 Zn1 N3 96(2) 2_574 1_555 1_555
Zn1 Zn1 N1 34.7(9) 2_574 1_555 4_475
Zn1 Zn1 N2 96(2) 2_574 1_555 2_565
Zn1 Zn1 Zn1 113.2(10) 2_575 1_555 2_574
Zn1 Zn1 Zn2 146.9(5) 2_575 1_555 2_564
Zn1 Zn1 Mo1 61.9(5) 2_575 1_555 2_575
Zn1 Zn1 Zn2 60.1(5) 2_575 1_555 1_565
Zn1 Zn1 N1 34.1(17) 2_575 1_555 3_656
Zn1 Zn1 N3 115(2) 2_575 1_555 1_555
Zn1 Zn1 N1 78.5(11) 2_575 1_555 4_475
Zn1 Zn1 N2 112(2) 2_575 1_555 2_565
N1 Zn2 N1 107(2) 2_565 1_555 4_465
N3 Zn2 N1 110.3(18) 1_555 1_555 2_565
N3 Zn2 N1 110.3(18) 1_555 1_555 4_465
N2 Zn2 N3 107(3) 1_556 1_555 1_555
N2 Zn2 N1 111.4(10) 1_556 1_555 2_565
N2 Zn2 N1 111.4(10) 1_556 1_555 4_465
N2 Zn2 N2 174(2) 1_555 1_555 1_556
N2 Zn2 N3 80(2) 1_555 1_555 1_555
N2 Zn2 N1 65.5(7) 1_555 1_555 2_565
N2 Zn2 N1 65.5(7) 1_555 1_555 4_465
Zn1 Zn2 N2 85.9(8) 1_545 1_555 1_555
Zn1 Zn2 N2 88.6(11) 1_545 1_555 1_556
Zn1 Zn2 N3 145.5(8) 1_545 1_555 1_555
Zn1 Zn2 N1 91.4(16) 1_545 1_555 2_565
Zn1 Zn2 N1 35.7(14) 1_545 1_555 4_465
Zn1 Zn2 Zn1 62.8(5) 3_545 1_555 1_545
Zn1 Zn2 N2 85.9(8) 3_545 1_555 1_555
Zn1 Zn2 N2 88.6(11) 3_545 1_555 1_556
Zn1 Zn2 N3 145.5(8) 3_545 1_555 1_555
Zn1 Zn2 N1 35.7(14) 3_545 1_555 2_565
Zn1 Zn2 N1 91.4(16) 3_545 1_555 4_465
Zn1 Zn2 Zn1 60.3(4) 4_465 1_555 3_545
Zn1 Zn2 Zn1 92.3(5) 4_465 1_555 1_545
Zn1 Zn2 N2 142.2(6) 4_465 1_555 1_555
Zn1 Zn2 N2 34.6(6) 4_465 1_555 1_556
Zn1 Zn2 N3 118.0(18) 4_465 1_555 1_555
Zn1 Zn2 N1 76.9(7) 4_465 1_555 2_565
Zn1 Zn2 N1 126.7(13) 4_465 1_555 4_465
Zn1 Zn2 Zn1 61.8(3) 2_565 1_555 4_465
Zn1 Zn2 Zn1 92.3(5) 2_565 1_555 3_545
Zn1 Zn2 Zn1 60.3(4) 2_565 1_555 1_545
Zn1 Zn2 N2 142.2(6) 2_565 1_555 1_555
Zn1 Zn2 N2 34.6(6) 2_565 1_555 1_556
Zn1 Zn2 N3 118.0(18) 2_565 1_555 1_555
Zn1 Zn2 N1 126.7(13) 2_565 1_555 2_565
Zn1 Zn2 N1 76.9(7) 2_565 1_555 4_465
N1 Mo1 N1 107(3) 3_655 1_555 1_455
N2 Mo1 N1 114.8(18) 1_555 1_555 3_655
N2 Mo1 N1 114.8(18) 1_555 1_555 1_455
N3 Mo1 N2 99(3) 1_555 1_555 1_555
N3 Mo1 N1 110.5(13) 1_555 1_555 3_655
N3 Mo1 N1 110.5(13) 1_555 1_555 1_455
N3 Mo1 N3 179(4) 1_554 1_555 1_555
N3 Mo1 N2 83(3) 1_554 1_555 1_555
N3 Mo1 N1 68.8(10) 1_554 1_555 3_655
N3 Mo1 N1 68.8(10) 1_554 1_555 1_455
Zn1 Mo1 N3 89.4(14) 4_474 1_555 1_554
Zn1 Mo1 N3 89.4(18) 4_474 1_555 1_555
Zn1 Mo1 N2 148.2(5) 4_474 1_555 1_555
Zn1 Mo1 N1 90.5(16) 4_474 1_555 3_655
Zn1 Mo1 N1 34.9(14) 4_474 1_555 1_455
Zn1 Mo1 Zn1 61.8(4) 2_574 1_555 4_474
Zn1 Mo1 N3 89.4(14) 2_574 1_555 1_554
Zn1 Mo1 N3 89.4(18) 2_574 1_555 1_555
Zn1 Mo1 N2 148.2(5) 2_574 1_555 1_555
Zn1 Mo1 N1 34.9(14) 2_574 1_555 3_655
Zn1 Mo1 N1 90.5(16) 2_574 1_555 1_455
Zn1 N1 Zn1 111(2) 3_654 1_555 4_574
Mo1 N1 Zn1 111.8(18) 1_655 1_555 3_654
Mo1 N1 Zn1 108.0(16) 1_655 1_555 4_574
Zn2 N1 Mo1 107(2) 2_564 1_555 1_655
Zn2 N1 Zn1 112.9(18) 2_564 1_555 3_654
Zn2 N1 Zn1 105.3(16) 2_564 1_555 4_574
N2 N1 Zn2 74.0(16) 2_564 1_555 2_564
N2 N1 Mo1 128(2) 2_564 1_555 1_655
N2 N1 Zn1 38.9(13) 2_564 1_555 3_654
N2 N1 Zn1 122(2) 2_564 1_555 4_574
N3 N1 N2 68.1(14) 1_654 1_555 2_564
N3 N1 Zn2 127(2) 1_654 1_555 2_564
N3 N1 Mo1 72.0(16) 1_654 1_555 1_655
N3 N1 Zn1 39.8(13) 1_654 1_555 3_654
N3 N1 Zn1 125(2) 1_654 1_555 4_574
N2 N1 N3 94(2) 1_665 1_555 1_654
N2 N1 N2 129(3) 1_665 1_555 2_564
N2 N1 Zn2 138(2) 1_665 1_555 2_564
N2 N1 Mo1 85.4(15) 1_665 1_555 1_655
N2 N1 Zn1 98(2) 1_665 1_555 3_654
N2 N1 Zn1 34.3(12) 1_665 1_555 4_574
N3 N1 N2 63.1(14) 2_574 1_555 1_665
N3 N1 N3 129(3) 2_574 1_555 1_654
N3 N1 N2 90.8(17) 2_574 1_555 2_564
N3 N1 Zn2 85.5(17) 2_574 1_555 2_564
N3 N1 Mo1 141(2) 2_574 1_555 1_655
N3 N1 Zn1 95(2) 2_574 1_555 3_654
N3 N1 Zn1 33.9(13) 2_574 1_555 4_574
Zn1 N2 Zn1 125(3) 4_464 1_555 2_564
Mo1 N2 Zn1 114.0(16) 1_555 1_555 4_464
Mo1 N2 Zn1 114.0(16) 1_555 1_555 2_564
Zn2 N2 Mo1 94(3) 1_554 1_555 1_555
Zn2 N2 Zn1 101(3) 1_554 1_555 4_464
Zn2 N2 Zn1 101(3) 1_554 1_555 2_564
N1 N2 Zn2 142.2(15) 2_565 1_555 1_554
N1 N2 Mo1 99(3) 2_565 1_555 1_555
N1 N2 Zn1 41.6(17) 2_565 1_555 4_464
N1 N2 Zn1 106(3) 2_565 1_555 2_564
N1 N2 N1 70(2) 4_465 1_555 2_565
N1 N2 Zn2 142.2(15) 4_465 1_555 1_554
N1 N2 Mo1 99(3) 4_465 1_555 1_555
N1 N2 Zn1 106(3) 4_465 1_555 4_464
N1 N2 Zn1 41.6(17) 4_465 1_555 2_564
Zn2 N2 N1 40.5(13) 1_555 1_555 4_465
Zn2 N2 N1 40.5(13) 1_555 1_555 2_565
Zn2 N2 Zn2 174(2) 1_555 1_555 1_554
Zn2 N2 Mo1 79(2) 1_555 1_555 1_555
Zn2 N2 Zn1 82(3) 1_555 1_555 4_464
Zn2 N2 Zn1 82(3) 1_555 1_555 2_564
N1 N2 Zn2 100.2(19) 3_645 1_555 1_555
N1 N2 N1 65.1(13) 3_645 1_555 4_465
N1 N2 N1 100.7(18) 3_645 1_555 2_565
N1 N2 Zn2 85(2) 3_645 1_555 1_554
N1 N2 Mo1 148.0(10) 3_645 1_555 1_555
N1 N2 Zn1 97(2) 3_645 1_555 4_464
N1 N2 Zn1 35.9(13) 3_645 1_555 2_564
N1 N2 N1 63.9(19) 1_445 1_555 3_645
N1 N2 Zn2 100.2(19) 1_445 1_555 1_555
N1 N2 N1 100.7(18) 1_445 1_555 4_465
N1 N2 N1 65.1(13) 1_445 1_555 2_565
N1 N2 Zn2 85(2) 1_445 1_555 1_554
N1 N2 Mo1 148.0(10) 1_445 1_555 1_555
N1 N2 Zn1 35.9(13) 1_445 1_555 4_464
N1 N2 Zn1 97(2) 1_445 1_555 2_564
Zn1 N3 Zn1 117(4) 1_555 1_555 3_555
Zn2 N3 Zn1 116(2) 1_555 1_555 1_555
Zn2 N3 Zn1 116(2) 1_555 1_555 3_555
Mo1 N3 Zn2 102(3) 1_555 1_555 1_555
Mo1 N3 Zn1 101(3) 1_555 1_555 1_555
Mo1 N3 Zn1 101(3) 1_555 1_555 3_555
N1 N3 Mo1 141.5(18) 1_456 1_555 1_555
N1 N3 Zn2 97(3) 1_456 1_555 1_555
N1 N3 Zn1 100(3) 1_456 1_555 1_555
N1 N3 Zn1 40.1(15) 1_456 1_555 3_555
N1 N3 N1 66(2) 3_656 1_555 1_456
N1 N3 Mo1 141.5(18) 3_656 1_555 1_555
N1 N3 Zn2 97(3) 3_656 1_555 1_555
N1 N3 Zn1 40.1(15) 3_656 1_555 1_555
N1 N3 Zn1 100(3) 3_656 1_555 3_555
Mo1 N3 N1 39.2(12) 1_556 1_555 3_656
Mo1 N3 N1 39.2(12) 1_556 1_555 1_456
Mo1 N3 Mo1 179(4) 1_556 1_555 1_555
Mo1 N3 Zn2 76(2) 1_556 1_555 1_555
Mo1 N3 Zn1 79(2) 1_556 1_555 1_555
Mo1 N3 Zn1 79(2) 1_556 1_555 3_555
N1 N3 Mo1 97(2) 2_575 1_555 1_556
N1 N3 N1 96(2) 2_575 1_555 3_656
N1 N3 N1 62.5(16) 2_575 1_555 1_456
N1 N3 Mo1 85(2) 2_575 1_555 1_555
N1 N3 Zn2 148.4(11) 2_575 1_555 1_555
N1 N3 Zn1 93(3) 2_575 1_555 1_555
N1 N3 Zn1 33.5(17) 2_575 1_555 3_555
N1 N3 N1 62(2) 4_475 1_555 2_575
N1 N3 Mo1 97(2) 4_475 1_555 1_556
N1 N3 N1 62.5(16) 4_475 1_555 3_656
N1 N3 N1 96(2) 4_475 1_555 1_456
N1 N3 Mo1 85(2) 4_475 1_555 1_555
N1 N3 Zn2 148.4(11) 4_475 1_555 1_555
N1 N3 Zn1 33.5(17) 4_475 1_555 1_555
N1 N3 Zn1 93(3) 4_475 1_555 3_555

# start Validation Reply Form
_vrf_ATOM007_Zn3MoN4             
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: atoms refined istropically 
;
_vrf_PLAT112_Zn3MoN4             
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         m        100 %Fit  
RESPONSE: Space group Pmn21 consistent with W congener
;
_vrf_PLAT034_Zn3MoN4             
;
PROBLEM: No Flack Parameter Given. Z > Si, NonCentro ....     Please Do !  
RESPONSE: Structure determined from Rietveld refinement of powder data
;
_vrf_PLAT731_Zn3MoN4             
;
PROBLEM: Bond    Calc     2.28(2), Rep     2.28(8) ......          4 su-Rat
RESPONSE: Program used to calculate bond lengths and angles does so slightly differently than does CheckCIF
;
_vrf_PLAT732_Zn3MoN4             
;
PROBLEM: Angle   Calc     79.9(9), Rep       80(2) ......       2.22 s.u.-R
RESPONSE: Program used to calculate bond lengths and angles does so slightly differently than does CheckCIF
;
####################################################################### 
# 
# 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_Zn3WN4
_database_code_depnum_ccdc_archive 'CCDC 2308272'
loop_
_audit_author_name
_audit_author_address
'Ryan Klein'
;National Renewable Energy Laboratory
United States of America
;
_audit_update_record             
;
2024-01-03 deposited with the CCDC.	2024-05-01 downloaded from the CCDC.
;
_chemical_name_mineral           Zn3WN4
_chemical_formula_sum            'N8 W1.66 Zn6.34'
_chemical_formula_weight         831.83
_cell_formula_units_Z            1
_cell_length_a                   6.5602(8)
_cell_length_b                   5.6813(7)
_cell_length_c                   5.3235(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     198.41(3)
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P m n 21'
_exptl_crystal_density_diffrn    6.962
_symmetry_space_group_name_Hall  'P 2ac -2'
_computing_structure_refinement  'Topas Academic'
_refine_ls_number_parameters     42
_refine_ls_goodness_of_fit_all   1.885
_refine_ls_number_restraints     0
_refine_ls_matrix_type           full
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.1821
_diffrn_measurement_device_type  '28-ID-2 NSLS-II BNL'

_diffrn_ambient_temperature      295(1)
_cell_measurement_temperature    295(1)
_diffrn_ambient_pressure         ?
_cell_measurement_theta_max      16.95
_cell_measurement_theta_min      1
_cell_measurement_reflns_used    553
_diffrn_reflns_number            553
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_measured_fraction_theta_full 1.0
_exptl_crystal_description       N/A

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Zn1 Zn 4 0.2509(3) 0.8339(5) 0.6969(6) 1.000(10) 0.10(4)
Zn2 Zn 2 0 0.3374(6) 0.6982(9) 1.000(11) 0.20(7)
W1 W 2 0 0.6703(18) 0.2206(5) 0.83(2) 0.44(4)
W_Zn1 Zn 2 0 0.6703(18) 0.2206(5) 0.17(2) 0.44(4)
N1 N 4 0.7650(17) 0.846(3) 0.0945(14) 1 0.30(18)
N2 N 2 0 0.330(4) 0.116(2) 1 0.4(3)
N3 N 2 0 0.678(4) 0.555(2) 1 0.4(3)


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
Zn1 Zn1_W 0.00000 1_555 1_555
Zn1 N1 1.90(5) 1_555 4_475
Zn1 N2 1.93(3) 1_555 2_565
Zn1 N3 2.02(2) 1_555 1_555
Zn1 N1 2.121(11) 1_555 3_656
Zn1 W_Zn1 3.163(7) 1_555 1_555
Zn1 W1 3.163(7) 1_555 1_555
Zn1_W Zn1 0.00000 1_555 1_555
Zn1_W N1 1.90(5) 1_555 4_475
Zn1_W N2 1.93(3) 1_555 2_565
Zn1_W N3 2.02(2) 1_555 1_555
Zn1_W N1 2.121(11) 1_555 3_656
Zn1_W W_Zn1 3.163(7) 1_555 1_555
Zn1_W W1 3.163(7) 1_555 1_555
Zn2 Zn1_W 0.00000 1_555 1_555
Zn2 N3 2.08(5) 1_555 1_555
Zn2 N1 2.10(3) 1_555 4_465
Zn2 N1 2.10(3) 1_555 2_565
Zn2 N2 2.226(16) 1_555 1_556
Zn2 N2 3.099(16) 1_555 1_555
Zn2 W_Zn1 3.168(13) 1_555 1_555
Zn2 W1 3.168(13) 1_555 1_555
Zn1_W Zn2 0.00000 1_555 1_555
Zn1_W N3 2.08(5) 1_555 1_555
Zn1_W N1 2.10(3) 1_555 4_465
Zn1_W N1 2.10(3) 1_555 2_565
Zn1_W N2 2.226(16) 1_555 1_556
Zn1_W N2 3.099(16) 1_555 1_555
Zn1_W W_Zn1 3.168(13) 1_555 1_555
Zn1_W W1 3.168(13) 1_555 1_555
W1 W_Zn1 0.00000 1_555 1_555
W1 N3 1.779(15) 1_555 1_555
W1 N1 1.96(3) 1_555 1_455
W1 N1 1.96(3) 1_555 3_655
W1 N2 2.01(5) 1_555 1_555
W1 Zn1_W 3.163(7) 1_555 3_555
W1 Zn1 3.163(7) 1_555 3_555
W1 Zn1 3.163(7) 1_555 1_555
W1 Zn1_W 3.163(7) 1_555 1_555
W1 Zn1_W 3.168(13) 1_555 1_555
W1 Zn2 3.168(13) 1_555 1_555
W_Zn1 W1 0.00000 1_555 1_555
W_Zn1 N3 1.779(15) 1_555 1_555
W_Zn1 N1 1.96(3) 1_555 1_455
W_Zn1 N1 1.96(3) 1_555 3_655
W_Zn1 N2 2.01(5) 1_555 1_555
W_Zn1 Zn1_W 3.163(7) 1_555 3_555
W_Zn1 Zn1 3.163(7) 1_555 3_555
W_Zn1 Zn1 3.163(7) 1_555 1_555
W_Zn1 Zn1_W 3.163(7) 1_555 1_555
W_Zn1 Zn1_W 3.168(13) 1_555 1_555
W_Zn1 Zn2 3.168(13) 1_555 1_555
N1 Zn1_W 1.90(5) 1_555 4_574
N1 Zn1 1.90(5) 1_555 4_574
N1 W1 1.96(3) 1_555 1_655
N1 W_Zn1 1.96(3) 1_555 1_655
N1 Zn1_W 2.10(3) 1_555 2_564
N1 Zn2 2.10(3) 1_555 2_564
N1 Zn1_W 2.121(11) 1_555 3_654
N1 Zn1 2.121(11) 1_555 3_654
N1 N3 3.05(3) 1_555 1_655
N1 N1 3.08(3) 1_555 3_755
N1 N2 3.15(6) 1_555 1_665
N1 N1 3.19(5) 1_555 2_674
N1 N1 3.19(5) 1_555 2_675
N2 Zn1 1.93(3) 1_555 2_564
N2 Zn1_W 1.93(3) 1_555 2_564
N2 Zn1 1.93(3) 1_555 4_464
N2 Zn1_W 1.93(3) 1_555 4_464
N2 W_Zn1 2.01(5) 1_555 1_555
N2 W1 2.01(5) 1_555 1_555
N2 Zn2 2.226(16) 1_555 1_554
N2 Zn1_W 2.226(16) 1_555 1_554
N2 N3 3.06(5) 1_555 1_555
N2 Zn1_W 3.099(16) 1_555 1_555
N2 Zn2 3.099(16) 1_555 1_555
N2 N1 3.15(6) 1_555 3_645
N2 N1 3.15(6) 1_555 1_445
N3 W1 1.779(15) 1_555 1_555
N3 W_Zn1 1.779(15) 1_555 1_555
N3 Zn1_W 2.02(2) 1_555 3_555
N3 Zn1 2.02(2) 1_555 3_555
N3 Zn1 2.02(2) 1_555 1_555
N3 Zn1_W 2.02(2) 1_555 1_555
N3 Zn1_W 2.08(5) 1_555 1_555
N3 Zn2 2.08(5) 1_555 1_555
N3 N1 3.05(3) 1_555 3_655
N3 N1 3.05(3) 1_555 1_455
N3 N2 3.06(5) 1_555 1_555

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

N2 Zn1 N1 110.9(15) 2_565 1_555 4_475
N3 Zn1 N2 113.2(18) 1_555 1_555 2_565
N3 Zn1 N1 110.7(15) 1_555 1_555 4_475
N1 Zn1 N3 110.4(9) 3_656 1_555 1_555
N1 Zn1 N2 106.3(10) 3_656 1_555 2_565
N1 Zn1 N1 104.9(12) 3_656 1_555 4_475
W_Zn1 Zn1 N1 141.7(8) 1_555 1_555 3_656
W_Zn1 Zn1 N3 31.3(4) 1_555 1_555 1_555
W_Zn1 Zn1 N2 96.9(8) 1_555 1_555 2_565
W_Zn1 Zn1 N1 94.4(6) 1_555 1_555 4_475
W1 Zn1 W_Zn1 0.000 1_555 1_555 1_555
W1 Zn1 N1 141.7(8) 1_555 1_555 3_656
W1 Zn1 N3 31.3(4) 1_555 1_555 1_555
W1 Zn1 N2 96.9(8) 1_555 1_555 2_565
W1 Zn1 N1 94.4(6) 1_555 1_555 4_475
N2 Zn1_W N1 110.9(15) 2_565 1_555 4_475
N3 Zn1_W N2 113.2(18) 1_555 1_555 2_565
N3 Zn1_W N1 110.7(15) 1_555 1_555 4_475
N1 Zn1_W N3 110.4(9) 3_656 1_555 1_555
N1 Zn1_W N2 106.3(10) 3_656 1_555 2_565
N1 Zn1_W N1 104.9(12) 3_656 1_555 4_475
W_Zn1 Zn1_W N1 141.7(8) 1_555 1_555 3_656
W_Zn1 Zn1_W N3 31.3(4) 1_555 1_555 1_555
W_Zn1 Zn1_W N2 96.9(8) 1_555 1_555 2_565
W_Zn1 Zn1_W N1 94.4(6) 1_555 1_555 4_475
W1 Zn1_W W_Zn1 0.000 1_555 1_555 1_555
W1 Zn1_W N1 141.7(8) 1_555 1_555 3_656
W1 Zn1_W N3 31.3(4) 1_555 1_555 1_555
W1 Zn1_W N2 96.9(8) 1_555 1_555 2_565
W1 Zn1_W N1 94.4(6) 1_555 1_555 4_475
N1 Zn2 N3 111.5(12) 4_465 1_555 1_555
N1 Zn2 N1 112(2) 2_565 1_555 4_465
N1 Zn2 N3 111.5(12) 2_565 1_555 1_555
N2 Zn2 N1 104.6(9) 1_556 1_555 2_565
N2 Zn2 N1 104.6(9) 1_556 1_555 4_465
N2 Zn2 N3 112.7(17) 1_556 1_555 1_555
N2 Zn2 N2 178.1(9) 1_555 1_555 1_556
N2 Zn2 N1 74.4(6) 1_555 1_555 2_565
N2 Zn2 N1 74.4(6) 1_555 1_555 4_465
N2 Zn2 N3 69.2(12) 1_555 1_555 1_555
W_Zn1 Zn2 N2 37.4(10) 1_555 1_555 1_555
W_Zn1 Zn2 N2 144.5(16) 1_555 1_555 1_556
W_Zn1 Zn2 N1 94.9(8) 1_555 1_555 2_565
W_Zn1 Zn2 N1 94.9(8) 1_555 1_555 4_465
W_Zn1 Zn2 N3 31.8(7) 1_555 1_555 1_555
W1 Zn2 W_Zn1 0.000 1_555 1_555 1_555
W1 Zn2 N2 37.4(10) 1_555 1_555 1_555
W1 Zn2 N2 144.5(16) 1_555 1_555 1_556
W1 Zn2 N1 94.9(8) 1_555 1_555 2_565
W1 Zn2 N1 94.9(8) 1_555 1_555 4_465
W1 Zn2 N3 31.8(7) 1_555 1_555 1_555
N1 Zn1_W N3 111.5(12) 4_465 1_555 1_555
N1 Zn1_W N1 112(2) 2_565 1_555 4_465
N1 Zn1_W N3 111.5(12) 2_565 1_555 1_555
N2 Zn1_W N1 104.6(9) 1_556 1_555 2_565
N2 Zn1_W N1 104.6(9) 1_556 1_555 4_465
N2 Zn1_W N3 112.7(17) 1_556 1_555 1_555
N2 Zn1_W N2 178.1(9) 1_555 1_555 1_556
N2 Zn1_W N1 74.4(6) 1_555 1_555 2_565
N2 Zn1_W N1 74.4(6) 1_555 1_555 4_465
N2 Zn1_W N3 69.2(12) 1_555 1_555 1_555
W_Zn1 Zn1_W N2 37.4(10) 1_555 1_555 1_555
W_Zn1 Zn1_W N2 144.5(16) 1_555 1_555 1_556
W_Zn1 Zn1_W N1 94.9(8) 1_555 1_555 2_565
W_Zn1 Zn1_W N1 94.9(8) 1_555 1_555 4_465
W_Zn1 Zn1_W N3 31.8(7) 1_555 1_555 1_555
W1 Zn1_W W_Zn1 0.000 1_555 1_555 1_555
W1 Zn1_W N2 37.4(10) 1_555 1_555 1_555
W1 Zn1_W N2 144.5(16) 1_555 1_555 1_556
W1 Zn1_W N1 94.9(8) 1_555 1_555 2_565
W1 Zn1_W N1 94.9(8) 1_555 1_555 4_465
W1 Zn1_W N3 31.8(7) 1_555 1_555 1_555
N1 W1 N3 109.3(11) 1_455 1_555 1_555
N1 W1 N1 104(2) 3_655 1_555 1_455
N1 W1 N3 109.3(11) 3_655 1_555 1_555
N2 W1 N1 113.4(12) 1_555 1_555 3_655
N2 W1 N1 113.4(12) 1_555 1_555 1_455
N2 W1 N3 107.4(18) 1_555 1_555 1_555
Zn1_W W1 N2 120.3(6) 3_555 1_555 1_555
Zn1_W W1 N1 122.3(10) 3_555 1_555 3_655
Zn1_W W1 N1 73.4(4) 3_555 1_555 1_455
Zn1_W W1 N3 36.1(8) 3_555 1_555 1_555
Zn1 W1 Zn1_W 0.000 3_555 1_555 3_555
Zn1 W1 N2 120.3(6) 3_555 1_555 1_555
Zn1 W1 N1 122.3(10) 3_555 1_555 3_655
Zn1 W1 N1 73.4(4) 3_555 1_555 1_455
Zn1 W1 N3 36.1(8) 3_555 1_555 1_555
Zn1 W1 Zn1 62.72(17) 1_555 1_555 3_555
Zn1 W1 Zn1_W 62.72(17) 1_555 1_555 3_555
Zn1 W1 N2 120.3(6) 1_555 1_555 1_555
Zn1 W1 N1 73.4(4) 1_555 1_555 3_655
Zn1 W1 N1 122.3(10) 1_555 1_555 1_455
Zn1 W1 N3 36.1(8) 1_555 1_555 1_555
Zn1_W W1 Zn1 0.000 1_555 1_555 1_555
Zn1_W W1 Zn1 62.72(17) 1_555 1_555 3_555
Zn1_W W1 Zn1_W 62.72(17) 1_555 1_555 3_555
Zn1_W W1 N2 120.3(6) 1_555 1_555 1_555
Zn1_W W1 N1 73.4(4) 1_555 1_555 3_655
Zn1_W W1 N1 122.3(10) 1_555 1_555 1_455
Zn1_W W1 N3 36.1(8) 1_555 1_555 1_555
Zn1_W W1 Zn1_W 62.1(4) 1_555 1_555 1_555
Zn1_W W1 Zn1 62.1(4) 1_555 1_555 1_555
Zn1_W W1 Zn1 62.1(4) 1_555 1_555 3_555
Zn1_W W1 Zn1_W 62.1(4) 1_555 1_555 3_555
Zn1_W W1 N2 69.4(7) 1_555 1_555 1_555
Zn1_W W1 N1 125.5(6) 1_555 1_555 3_655
Zn1_W W1 N1 125.5(6) 1_555 1_555 1_455
Zn1_W W1 N3 38.0(17) 1_555 1_555 1_555
Zn2 W1 Zn1_W 0.000 1_555 1_555 1_555
Zn2 W1 Zn1_W 62.1(4) 1_555 1_555 1_555
Zn2 W1 Zn1 62.1(4) 1_555 1_555 1_555
Zn2 W1 Zn1 62.1(4) 1_555 1_555 3_555
Zn2 W1 Zn1_W 62.1(4) 1_555 1_555 3_555
Zn2 W1 N2 69.4(7) 1_555 1_555 1_555
Zn2 W1 N1 125.5(6) 1_555 1_555 3_655
Zn2 W1 N1 125.5(6) 1_555 1_555 1_455
Zn2 W1 N3 38.0(17) 1_555 1_555 1_555
N1 W_Zn1 N3 109.3(11) 1_455 1_555 1_555
N1 W_Zn1 N1 104(2) 3_655 1_555 1_455
N1 W_Zn1 N3 109.3(11) 3_655 1_555 1_555
N2 W_Zn1 N1 113.4(12) 1_555 1_555 3_655
N2 W_Zn1 N1 113.4(12) 1_555 1_555 1_455
N2 W_Zn1 N3 107.4(18) 1_555 1_555 1_555
Zn1_W W_Zn1 N2 120.3(6) 3_555 1_555 1_555
Zn1_W W_Zn1 N1 122.3(10) 3_555 1_555 3_655
Zn1_W W_Zn1 N1 73.4(4) 3_555 1_555 1_455
Zn1_W W_Zn1 N3 36.1(8) 3_555 1_555 1_555
Zn1 W_Zn1 Zn1_W 0.000 3_555 1_555 3_555
Zn1 W_Zn1 N2 120.3(6) 3_555 1_555 1_555
Zn1 W_Zn1 N1 122.3(10) 3_555 1_555 3_655
Zn1 W_Zn1 N1 73.4(4) 3_555 1_555 1_455
Zn1 W_Zn1 N3 36.1(8) 3_555 1_555 1_555
Zn1 W_Zn1 Zn1 62.72(17) 1_555 1_555 3_555
Zn1 W_Zn1 Zn1_W 62.72(17) 1_555 1_555 3_555
Zn1 W_Zn1 N2 120.3(6) 1_555 1_555 1_555
Zn1 W_Zn1 N1 73.4(4) 1_555 1_555 3_655
Zn1 W_Zn1 N1 122.3(10) 1_555 1_555 1_455
Zn1 W_Zn1 N3 36.1(8) 1_555 1_555 1_555
Zn1_W W_Zn1 Zn1 0.000 1_555 1_555 1_555
Zn1_W W_Zn1 Zn1 62.72(17) 1_555 1_555 3_555
Zn1_W W_Zn1 Zn1_W 62.72(17) 1_555 1_555 3_555
Zn1_W W_Zn1 N2 120.3(6) 1_555 1_555 1_555
Zn1_W W_Zn1 N1 73.4(4) 1_555 1_555 3_655
Zn1_W W_Zn1 N1 122.3(10) 1_555 1_555 1_455
Zn1_W W_Zn1 N3 36.1(8) 1_555 1_555 1_555
Zn1_W W_Zn1 Zn1_W 62.1(4) 1_555 1_555 1_555
Zn1_W W_Zn1 Zn1 62.1(4) 1_555 1_555 1_555
Zn1_W W_Zn1 Zn1 62.1(4) 1_555 1_555 3_555
Zn1_W W_Zn1 Zn1_W 62.1(4) 1_555 1_555 3_555
Zn1_W W_Zn1 N2 69.4(7) 1_555 1_555 1_555
Zn1_W W_Zn1 N1 125.5(6) 1_555 1_555 3_655
Zn1_W W_Zn1 N1 125.5(6) 1_555 1_555 1_455
Zn1_W W_Zn1 N3 38.0(17) 1_555 1_555 1_555
Zn2 W_Zn1 Zn1_W 0.000 1_555 1_555 1_555
Zn2 W_Zn1 Zn1_W 62.1(4) 1_555 1_555 1_555
Zn2 W_Zn1 Zn1 62.1(4) 1_555 1_555 1_555
Zn2 W_Zn1 Zn1 62.1(4) 1_555 1_555 3_555
Zn2 W_Zn1 Zn1_W 62.1(4) 1_555 1_555 3_555
Zn2 W_Zn1 N2 69.4(7) 1_555 1_555 1_555
Zn2 W_Zn1 N1 125.5(6) 1_555 1_555 3_655
Zn2 W_Zn1 N1 125.5(6) 1_555 1_555 1_455
Zn2 W_Zn1 N3 38.0(17) 1_555 1_555 1_555
Zn1 N1 Zn1_W 0.000 4_574 1_555 4_574
W1 N1 Zn1 115.4(11) 1_655 1_555 4_574
W1 N1 Zn1_W 115.4(11) 1_655 1_555 4_574
W_Zn1 N1 W1 0.000 1_655 1_555 1_655
W_Zn1 N1 Zn1 115.4(11) 1_655 1_555 4_574
W_Zn1 N1 Zn1_W 115.4(11) 1_655 1_555 4_574
Zn1_W N1 W_Zn1 108(2) 2_564 1_555 1_655
Zn1_W N1 W1 108(2) 2_564 1_555 1_655
Zn1_W N1 Zn1 111.1(11) 2_564 1_555 4_574
Zn1_W N1 Zn1_W 111.1(11) 2_564 1_555 4_574
Zn2 N1 Zn1_W 0.000 2_564 1_555 2_564
Zn2 N1 W_Zn1 108(2) 2_564 1_555 1_655
Zn2 N1 W1 108(2) 2_564 1_555 1_655
Zn2 N1 Zn1 111.1(11) 2_564 1_555 4_574
Zn2 N1 Zn1_W 111.1(11) 2_564 1_555 4_574
Zn1_W N1 Zn2 101.8(11) 3_654 1_555 2_564
Zn1_W N1 Zn1_W 101.8(11) 3_654 1_555 2_564
Zn1_W N1 W_Zn1 111.4(13) 3_654 1_555 1_655
Zn1_W N1 W1 111.4(13) 3_654 1_555 1_655
Zn1_W N1 Zn1 108.4(18) 3_654 1_555 4_574
Zn1_W N1 Zn1_W 108.4(18) 3_654 1_555 4_574
Zn1 N1 Zn1_W 0.000 3_654 1_555 3_654
Zn1 N1 Zn2 101.8(11) 3_654 1_555 2_564
Zn1 N1 Zn1_W 101.8(11) 3_654 1_555 2_564
Zn1 N1 W_Zn1 111.4(13) 3_654 1_555 1_655
Zn1 N1 W1 111.4(13) 3_654 1_555 1_655
Zn1 N1 Zn1 108.4(18) 3_654 1_555 4_574
Zn1 N1 Zn1_W 108.4(18) 3_654 1_555 4_574
N3 N1 Zn1 144.7(15) 1_655 1_555 3_654
N3 N1 Zn1_W 144.7(15) 1_655 1_555 3_654
N3 N1 Zn2 92.9(11) 1_655 1_555 2_564
N3 N1 Zn1_W 92.9(11) 1_655 1_555 2_564
N3 N1 W_Zn1 33.4(6) 1_655 1_555 1_655
N3 N1 W1 33.4(6) 1_655 1_555 1_655
N3 N1 Zn1 95.5(12) 1_655 1_555 4_574
N3 N1 Zn1_W 95.5(12) 1_655 1_555 4_574
N1 N1 N3 59.6(4) 3_755 1_555 1_655
N1 N1 Zn1 92.8(4) 3_755 1_555 3_654
N1 N1 Zn1_W 92.8(4) 3_755 1_555 3_654
N1 N1 Zn2 145.8(11) 3_755 1_555 2_564
N1 N1 Zn1_W 145.8(11) 3_755 1_555 2_564
N1 N1 W_Zn1 38.0(10) 3_755 1_555 1_655
N1 N1 W1 38.0(10) 3_755 1_555 1_655
N1 N1 Zn1 92.8(5) 3_755 1_555 4_574
N1 N1 Zn1_W 92.8(5) 3_755 1_555 4_574
N2 N1 N1 60.7(7) 1_665 1_555 3_755
N2 N1 N3 89.9(11) 1_665 1_555 1_655
N2 N1 Zn1 95.2(13) 1_665 1_555 3_654
N2 N1 Zn1_W 95.2(13) 1_665 1_555 3_654
N2 N1 Zn2 145.9(16) 1_665 1_555 2_564
N2 N1 Zn1_W 145.9(16) 1_665 1_555 2_564
N2 N1 W_Zn1 92.8(10) 1_665 1_555 1_655
N2 N1 W1 92.8(10) 1_665 1_555 1_655
N2 N1 Zn1 34.9(8) 1_665 1_555 4_574
N2 N1 Zn1_W 34.9(8) 1_665 1_555 4_574
N1 N1 N2 65.4(15) 2_674 1_555 1_665
N1 N1 N1 93.6(5) 2_674 1_555 3_755
N1 N1 N3 151.0(13) 2_674 1_555 1_655
N1 N1 Zn1 35.1(6) 2_674 1_555 3_654
N1 N1 Zn1_W 35.1(6) 2_674 1_555 3_654
N1 N1 Zn2 116.1(8) 2_674 1_555 2_564
N1 N1 Zn1_W 116.1(8) 2_674 1_555 2_564
N1 N1 W_Zn1 128.0(8) 2_674 1_555 1_655
N1 N1 W1 128.0(8) 2_674 1_555 1_655
N1 N1 Zn1 73(2) 2_674 1_555 4_574
N1 N1 Zn1_W 73(2) 2_674 1_555 4_574
N1 N1 N1 113(3) 2_675 1_555 2_674
N1 N1 N2 61.5(15) 2_675 1_555 1_665
N1 N1 N1 93.6(5) 2_675 1_555 3_755
N1 N1 N3 62.1(10) 2_675 1_555 1_655
N1 N1 Zn1 148(3) 2_675 1_555 3_654
N1 N1 Zn1_W 148(3) 2_675 1_555 3_654
N1 N1 Zn2 90.1(7) 2_675 1_555 2_564
N1 N1 Zn1_W 90.1(7) 2_675 1_555 2_564
N1 N1 W_Zn1 92.4(5) 2_675 1_555 1_655
N1 N1 W1 92.4(5) 2_675 1_555 1_655
N1 N1 Zn1 40.0(11) 2_675 1_555 4_574
N1 N1 Zn1_W 40.0(11) 2_675 1_555 4_574
Zn1_W N2 Zn1 0.000 2_564 1_555 2_564
Zn1 N2 Zn1_W 116(3) 4_464 1_555 2_564
Zn1 N2 Zn1 116(3) 4_464 1_555 2_564
Zn1_W N2 Zn1 0.000 4_464 1_555 4_464
Zn1_W N2 Zn1_W 116(3) 4_464 1_555 2_564
Zn1_W N2 Zn1 116(3) 4_464 1_555 2_564
W_Zn1 N2 Zn1_W 113.8(13) 1_555 1_555 4_464
W_Zn1 N2 Zn1 113.8(13) 1_555 1_555 4_464
W_Zn1 N2 Zn1_W 113.8(13) 1_555 1_555 2_564
W_Zn1 N2 Zn1 113.8(13) 1_555 1_555 2_564
W1 N2 W_Zn1 0.000 1_555 1_555 1_555
W1 N2 Zn1_W 113.8(13) 1_555 1_555 4_464
W1 N2 Zn1 113.8(13) 1_555 1_555 4_464
W1 N2 Zn1_W 113.8(13) 1_555 1_555 2_564
W1 N2 Zn1 113.8(13) 1_555 1_555 2_564
Zn2 N2 W1 105(2) 1_554 1_555 1_555
Zn2 N2 W_Zn1 105(2) 1_554 1_555 1_555
Zn2 N2 Zn1_W 103.4(11) 1_554 1_555 4_464
Zn2 N2 Zn1 103.4(11) 1_554 1_555 4_464
Zn2 N2 Zn1_W 103.4(11) 1_554 1_555 2_564
Zn2 N2 Zn1 103.4(11) 1_554 1_555 2_564
Zn1_W N2 Zn2 0.000 1_554 1_555 1_554
Zn1_W N2 W1 105(2) 1_554 1_555 1_555
Zn1_W N2 W_Zn1 105(2) 1_554 1_555 1_555
Zn1_W N2 Zn1_W 103.4(11) 1_554 1_555 4_464
Zn1_W N2 Zn1 103.4(11) 1_554 1_555 4_464
Zn1_W N2 Zn1_W 103.4(11) 1_554 1_555 2_564
Zn1_W N2 Zn1 103.4(11) 1_554 1_555 2_564
N3 N2 Zn1_W 139(2) 1_555 1_555 1_554
N3 N2 Zn2 139(2) 1_555 1_555 1_554
N3 N2 W1 33.7(9) 1_555 1_555 1_555
N3 N2 W_Zn1 33.7(9) 1_555 1_555 1_555
N3 N2 Zn1_W 98.2(8) 1_555 1_555 4_464
N3 N2 Zn1 98.2(8) 1_555 1_555 4_464
N3 N2 Zn1_W 98.2(8) 1_555 1_555 2_564
N3 N2 Zn1 98.2(8) 1_555 1_555 2_564
Zn1_W N2 N3 39.4(9) 1_555 1_555 1_555
Zn1_W N2 Zn1_W 178.1(9) 1_555 1_555 1_554
Zn1_W N2 Zn2 178.1(9) 1_555 1_555 1_554
Zn1_W N2 W1 73.2(8) 1_555 1_555 1_555
Zn1_W N2 W_Zn1 73.2(8) 1_555 1_555 1_555
Zn1_W N2 Zn1_W 77.5(6) 1_555 1_555 4_464
Zn1_W N2 Zn1 77.5(6) 1_555 1_555 4_464
Zn1_W N2 Zn1_W 77.5(6) 1_555 1_555 2_564
Zn1_W N2 Zn1 77.5(6) 1_555 1_555 2_564
Zn2 N2 Zn1_W 0.000 1_555 1_555 1_555
Zn2 N2 N3 39.4(9) 1_555 1_555 1_555
Zn2 N2 Zn1_W 178.1(9) 1_555 1_555 1_554
Zn2 N2 Zn2 178.1(9) 1_555 1_555 1_554
Zn2 N2 W1 73.2(8) 1_555 1_555 1_555
Zn2 N2 W_Zn1 73.2(8) 1_555 1_555 1_555
Zn2 N2 Zn1_W 77.5(6) 1_555 1_555 4_464
Zn2 N2 Zn1 77.5(6) 1_555 1_555 4_464
Zn2 N2 Zn1_W 77.5(6) 1_555 1_555 2_564
Zn2 N2 Zn1 77.5(6) 1_555 1_555 2_564
N1 N2 Zn2 92.8(10) 3_645 1_555 1_555
N1 N2 Zn1_W 92.8(10) 3_645 1_555 1_555
N1 N2 N3 126.2(9) 3_645 1_555 1_555
N1 N2 Zn1_W 88.9(13) 3_645 1_555 1_554
N1 N2 Zn2 88.9(13) 3_645 1_555 1_554
N1 N2 W1 148.0(6) 3_645 1_555 1_555
N1 N2 W_Zn1 148.0(6) 3_645 1_555 1_555
N1 N2 Zn1_W 90(2) 3_645 1_555 4_464
N1 N2 Zn1 90(2) 3_645 1_555 4_464
N1 N2 Zn1_W 34.2(11) 3_645 1_555 2_564
N1 N2 Zn1 34.2(11) 3_645 1_555 2_564
N1 N2 N1 58.5(14) 1_445 1_555 3_645
N1 N2 Zn2 92.8(10) 1_445 1_555 1_555
N1 N2 Zn1_W 92.8(10) 1_445 1_555 1_555
N1 N2 N3 126.2(9) 1_445 1_555 1_555
N1 N2 Zn1_W 88.9(13) 1_445 1_555 1_554
N1 N2 Zn2 88.9(13) 1_445 1_555 1_554
N1 N2 W1 148.0(6) 1_445 1_555 1_555
N1 N2 W_Zn1 148.0(6) 1_445 1_555 1_555
N1 N2 Zn1_W 34.2(11) 1_445 1_555 4_464
N1 N2 Zn1 34.2(11) 1_445 1_555 4_464
N1 N2 Zn1_W 90(2) 1_445 1_555 2_564
N1 N2 Zn1 90(2) 1_445 1_555 2_564
W_Zn1 N3 W1 0.000 1_555 1_555 1_555
Zn1_W N3 W_Zn1 112.7(10) 3_555 1_555 1_555
Zn1_W N3 W1 112.7(10) 3_555 1_555 1_555
Zn1 N3 Zn1_W 0.000 3_555 1_555 3_555
Zn1 N3 W_Zn1 112.7(10) 3_555 1_555 1_555
Zn1 N3 W1 112.7(10) 3_555 1_555 1_555
Zn1 N3 Zn1 109(2) 1_555 1_555 3_555
Zn1 N3 Zn1_W 109(2) 1_555 1_555 3_555
Zn1 N3 W_Zn1 112.7(10) 1_555 1_555 1_555
Zn1 N3 W1 112.7(10) 1_555 1_555 1_555
Zn1_W N3 Zn1 0.000 1_555 1_555 1_555
Zn1_W N3 Zn1 109(2) 1_555 1_555 3_555
Zn1_W N3 Zn1_W 109(2) 1_555 1_555 3_555
Zn1_W N3 W_Zn1 112.7(10) 1_555 1_555 1_555
Zn1_W N3 W1 112.7(10) 1_555 1_555 1_555
Zn1_W N3 Zn1_W 105.8(12) 1_555 1_555 1_555
Zn1_W N3 Zn1 105.8(12) 1_555 1_555 1_555
Zn1_W N3 Zn1 105.8(12) 1_555 1_555 3_555
Zn1_W N3 Zn1_W 105.8(12) 1_555 1_555 3_555
Zn1_W N3 W_Zn1 110(2) 1_555 1_555 1_555
Zn1_W N3 W1 110(2) 1_555 1_555 1_555
Zn2 N3 Zn1_W 0.000 1_555 1_555 1_555
Zn2 N3 Zn1_W 105.8(12) 1_555 1_555 1_555
Zn2 N3 Zn1 105.8(12) 1_555 1_555 1_555
Zn2 N3 Zn1 105.8(12) 1_555 1_555 3_555
Zn2 N3 Zn1_W 105.8(12) 1_555 1_555 3_555
Zn2 N3 W_Zn1 110(2) 1_555 1_555 1_555
Zn2 N3 W1 110(2) 1_555 1_555 1_555
N1 N3 Zn2 126.0(16) 3_655 1_555 1_555
N1 N3 Zn1_W 126.0(16) 3_655 1_555 1_555
N1 N3 Zn1_W 75.6(8) 3_655 1_555 1_555
N1 N3 Zn1 75.6(8) 3_655 1_555 1_555
N1 N3 Zn1 125(2) 3_655 1_555 3_555
N1 N3 Zn1_W 125(2) 3_655 1_555 3_555
N1 N3 W_Zn1 37.3(7) 3_655 1_555 1_555
N1 N3 W1 37.3(7) 3_655 1_555 1_555
N1 N3 N1 60.7(8) 1_455 1_555 3_655
N1 N3 Zn2 126.0(16) 1_455 1_555 1_555
N1 N3 Zn1_W 126.0(16) 1_455 1_555 1_555
N1 N3 Zn1_W 125(2) 1_455 1_555 1_555
N1 N3 Zn1 125(2) 1_455 1_555 1_555
N1 N3 Zn1 75.6(8) 1_455 1_555 3_555
N1 N3 Zn1_W 75.6(8) 1_455 1_555 3_555
N1 N3 W_Zn1 37.3(7) 1_455 1_555 1_555
N1 N3 W1 37.3(7) 1_455 1_555 1_555
N2 N3 N1 65.8(11) 1_555 1_555 1_455
N2 N3 N1 65.8(11) 1_555 1_555 3_655
N2 N3 Zn2 71.3(15) 1_555 1_555 1_555
N2 N3 Zn1_W 71.3(15) 1_555 1_555 1_555
N2 N3 Zn1_W 124.8(8) 1_555 1_555 1_555
N2 N3 Zn1 124.8(8) 1_555 1_555 1_555
N2 N3 Zn1 124.8(8) 1_555 1_555 3_555
N2 N3 Zn1_W 124.8(8) 1_555 1_555 3_555
N2 N3 W_Zn1 38.9(13) 1_555 1_555 1_555
N2 N3 W1 38.9(13) 1_555 1_555 1_555

# start Validation Reply Form
_vrf_ATOM007_Zn3WN4              
;
PROBLEM: _atom_site_aniso_label is missing
RESPONSE: atoms refined isotropically
;
_vrf_PLAT034_Zn3WN4              
;
PROBLEM: No Flack Parameter Given. Z > Si, NonCentro ....     Please Do !  
RESPONSE: structure derived from Rietveld refinement of powder data
;
_vrf_PLAT077_Zn3WN4              
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check 
RESPONSE: cation disorder is present
;
_vrf_PLAT711_Zn3WN4              
;
PROBLEM: BOND    Unknown or Inconsistent Label ..........      Zn1_W Check 
RESPONSE: this is consistent with the naming convention used in the structure
;
_vrf_PLAT712_Zn3WN4              
;
PROBLEM: ANGLE   Unknown or Inconsistent Label ..........      Zn1_W Check 
RESPONSE: this is consistent with the naming convention used in the structure
;
_vrf_PLAT731_Zn3WN4              
;
PROBLEM: Bond    Calc   3.192(16), Rep     3.19(5) ......          3 su-Rat
RESPONSE: The program used to calculate the errors does so slightly differently than does CheckCIF
;
_vrf_PLAT732_Zn3WN4              
;
PROBLEM: Angle   Calc     39.5(4), Rep     39.4(9) ......       2.25 s.u.-R
RESPONSE: The program used to calculate the errors does so slightly differently than does CheckCIF
;
