# Supplementary Information (SI) for Dalton Transactions.
# 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_Li2MnHf2NCN6
_database_code_depnum_ccdc_archive 'CCDC 2382982'
loop_
_audit_author_name
_audit_author_address
'Alexander Corkett'
;RWTH Aachen
Germany
;
_audit_update_record             
;
2024-10-14 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;

_pd_block_id                     
2024-10-10T10:49|LI2MNHF2NCN6_TYP3_GO_phase1|||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2024-10-10T10:49|LI2MNHF2NCN6_TYP3_GO_H_01||STADI_MP

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    293
_diffrn_ambient_temperature      293



_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   Li2MnHf2NCN6
_cell_length_a                   5.90691(6)
_cell_length_b                   5.90691
_cell_length_c                   9.60760(15)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_volume                     290.313(7)
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3 1 m'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y,x-y,+z
3 y-x,-x,+z
4 +y,+x,+z
5 -x,y-x,+z
6 x-y,-y,+z
-1 -x,-y,-z
-2 +y,y-x,-z
-3 x-y,+x,-z
-4 -y,-x,-z
-5 +x,x-y,-z
-6 y-x,+y,-z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS



loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol

Mn1 1.0 0.000000 0.000000 0.500000 Uiso 0.00459(7) Mn
Li 0.9699(5) 0.333333 0.666667 0.500000 Uiso 0.00574(7) Li
Hf2 0.0301(5) 0.333333 0.666667 0.500000 Uiso 0.00574(7) Hf
Hf1 0.9699(5) 0.333333 0.666667 0.000000 Uiso 0.00574(7) Hf
Li2 0.0301(5) 0.333333 0.666667 0.000000 Uiso 0.00574(7) Li
N1 1.0 0.6891(10) 0.0 0.3834(6) Uiso 0.0151(13) N
N2 1.0 0.5902(11) 0.0 0.1298(6) Uiso 0.0151(13) N
C1 1.0 0.6421(15) 0.0 0.2672(7) Uiso 0.0151(13) C




loop_
_atom_type_symbol
_atom_type_number_in_cell
Mn 1.0
Li 2.0
Hf 2.0
N 12.0
C 6.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C6 Hf2.00 Li2.00 Mn N12'
_chemical_formula_weight         665.95
_cell_formula_units_Z            1

# MOLECULAR GEOMETRY

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
Mn1 N1 2.151(6) . 1_455 N
Mn1 N1 2.151(6) . 2_545 N
Mn1 N1 2.151(6) . 3_665 N
Mn1 N1 2.151(6) . -1_656 N
Mn1 N1 2.151(6) . -2_566 N
Mn1 N1 2.151(6) . -3_446 N
Li Li 3.410360(30) . 4_455 N
Li Li 3.410370(30) . 4_555 N
Li Li 3.410360(30) . 4_565 N
Li N1 2.326(4) . 1_565 N
Li N1 2.326(4) . 2_555 N
Li N1 2.326(4) . 3_665 N
Li N1 2.326(4) . -1_666 N
Li N1 2.326(4) . -2_566 N
Li N1 2.326(4) . -3_556 N
Li Hf2 3.410360(30) . 4_455 N
Li Hf2 3.410370(30) . 4_555 N
Li Hf2 3.410360(30) . 4_565 N
Hf1 Hf1 3.410360(30) . 4_455 N
Hf1 Hf1 3.410370(30) . 4_555 N
Hf1 Hf1 3.410360(30) . 4_565 N
Hf1 N2 2.179(4) . 1_565 N
Hf1 N2 2.179(4) . 2_555 N
Hf1 N2 2.179(4) . 3_665 N
Hf1 N2 2.179(4) . -1_665 N
Hf1 N2 2.179(4) . -2_565 N
Hf1 N2 2.179(4) . -3_555 N
Hf1 Li2 3.410360(30) . 4_455 N
Hf1 Li2 3.410370(30) . 4_555 N
Hf1 Li2 3.410360(30) . 4_565 N
N1 Mn1 2.151(6) . 1_655 N
N1 Li 2.326(4) . 1_545 N
N1 Li 2.326(4) . 4_555 N
N1 C1 1.151(9) . 1_555 N
N1 Hf2 2.326(4) . 1_545 N
N1 Hf2 2.326(4) . 4_555 N
N2 Hf1 2.179(4) . 1_545 N
N2 Hf1 2.179(4) . 4_555 N
N2 C1 1.355(9) . 1_555 N
N2 Li2 2.179(4) . 1_545 N
N2 Li2 2.179(4) . 4_555 N
C1 N1 1.151(9) . 1_555 N
C1 N2 1.355(9) . 1_555 N
Li2 Hf1 3.410360(30) . 4_455 N
Li2 Hf1 3.410370(30) . 4_555 N
Li2 Hf1 3.410360(30) . 4_565 N
Li2 N2 2.179(4) . 1_565 N
Li2 N2 2.179(4) . 2_555 N
Li2 N2 2.179(4) . 3_665 N
Li2 N2 2.179(4) . -1_665 N
Li2 N2 2.179(4) . -2_565 N
Li2 N2 2.179(4) . -3_555 N
Li2 Li2 3.410360(30) . 4_455 N
Li2 Li2 3.410370(30) . 4_555 N
Li2 Li2 3.410360(30) . 4_565 N
Hf2 Li 3.410360(30) . 4_455 N
Hf2 Li 3.410370(30) . 4_555 N
Hf2 Li 3.410360(30) . 4_565 N
Hf2 N1 2.326(4) . 1_565 N
Hf2 N1 2.326(4) . 2_555 N
Hf2 N1 2.326(4) . 3_665 N
Hf2 N1 2.326(4) . -1_666 N
Hf2 N1 2.326(4) . -2_566 N
Hf2 N1 2.326(4) . -3_556 N
Hf2 Hf2 3.410360(30) . 4_455 N
Hf2 Hf2 3.410370(30) . 4_555 N
Hf2 Hf2 3.410360(30) . 4_565 N

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 Mn1 N1 95.35(21) 1_455 . 2_545 N
N1 Mn1 N1 95.35(21) 1_455 . 3_665 N
N1 Mn1 N1 180.0 1_455 . -1_656 N
N1 Mn1 N1 84.65(21) 1_455 . -2_566 N
N1 Mn1 N1 84.65(21) 1_455 . -3_446 N
N1 Mn1 N1 95.35(21) 2_545 . 3_665 N
N1 Mn1 N1 84.65(21) 2_545 . -1_656 N
N1 Mn1 N1 180.0 2_545 . -2_566 N
N1 Mn1 N1 84.65(21) 2_545 . -3_446 N
N1 Mn1 N1 84.65(21) 3_665 . -1_656 N
N1 Mn1 N1 84.65(21) 3_665 . -2_566 N
N1 Mn1 N1 180.0 3_665 . -3_446 N
N1 Mn1 N1 95.35(21) -1_656 . -2_566 N
N1 Mn1 N1 95.35(21) -1_656 . -3_446 N
N1 Mn1 N1 95.35(21) -2_566 . -3_446 N
N1 Li N1 98.75(17) 1_565 . 2_555 N
N1 Li N1 98.75(17) 1_565 . 3_665 N
N1 Li N1 85.71(21) 1_565 . -1_666 N
N1 Li N1 174.33(25) 1_565 . -2_566 N
N1 Li N1 77.02(29) 1_565 . -3_556 N
N1 Li N1 98.75(17) 2_555 . 3_665 N
N1 Li N1 77.02(29) 2_555 . -1_666 N
N1 Li N1 85.71(21) 2_555 . -2_566 N
N1 Li N1 174.33(25) 2_555 . -3_556 N
N1 Li N1 174.33(25) 3_665 . -1_666 N
N1 Li N1 77.02(29) 3_665 . -2_566 N
N1 Li N1 85.71(21) 3_665 . -3_556 N
N1 Li N1 98.75(17) -1_666 . -2_566 N
N1 Li N1 98.75(17) -1_666 . -3_556 N
N1 Li N1 98.75(17) -2_566 . -3_556 N
N2 Hf1 N2 90.49(18) 1_565 . 2_555 N
N2 Hf1 N2 90.49(18) 1_565 . 3_665 N
N2 Hf1 N2 77.00(24) 1_565 . -1_665 N
N2 Hf1 N2 159.33(31) 1_565 . -2_565 N
N2 Hf1 N2 105.80(33) 1_565 . -3_555 N
N2 Hf1 N2 90.49(18) 2_555 . 3_665 N
N2 Hf1 N2 105.80(33) 2_555 . -1_665 N
N2 Hf1 N2 77.00(24) 2_555 . -2_565 N
N2 Hf1 N2 159.33(31) 2_555 . -3_555 N
N2 Hf1 N2 159.33(31) 3_665 . -1_665 N
N2 Hf1 N2 105.80(33) 3_665 . -2_565 N
N2 Hf1 N2 77.00(24) 3_665 . -3_555 N
N2 Hf1 N2 90.49(18) -1_665 . -2_565 N
N2 Hf1 N2 90.49(18) -1_665 . -3_555 N
N2 Hf1 N2 90.49(18) -2_565 . -3_555 N
Mn1 N1 Li 99.16(19) 1_655 . 1_545 N
Mn1 N1 Li 99.16(19) 1_655 . 4_555 N
Mn1 N1 C1 135.4(6) 1_655 . 1_555 N
Mn1 N1 Hf2 99.16(19) 1_655 . 1_545 N
Mn1 N1 Hf2 99.16(19) 1_655 . 4_555 N
Li N1 Li 94.29(21) 1_545 . 4_555 N
Li N1 C1 110.6(4) 1_545 . 1_555 N
Li N1 Hf2 0.0 1_545 . 1_545 N
Li N1 Hf2 94.29(21) 1_545 . 4_555 N
Li N1 C1 110.6(4) 4_555 . 1_555 N
Li N1 Hf2 94.29(21) 4_555 . 1_545 N
Li N1 Hf2 0.0 4_555 . 4_555 N
C1 N1 Hf2 110.6(4) 1_555 . 1_545 N
C1 N1 Hf2 110.6(4) 1_555 . 4_555 N
Hf2 N1 Hf2 94.29(21) 1_545 . 4_555 N
Hf1 N2 Hf1 103.00(24) 1_545 . 4_555 N
Hf1 N2 C1 127.80(14) 1_545 . 1_555 N
Hf1 N2 Li2 0.0 1_545 . 1_545 N
Hf1 N2 Li2 103.00(24) 1_545 . 4_555 N
Hf1 N2 C1 127.80(14) 4_555 . 1_555 N
Hf1 N2 Li2 103.00(24) 4_555 . 1_545 N
Hf1 N2 Li2 0.0 4_555 . 4_555 N
C1 N2 Li2 127.80(14) 1_555 . 1_545 N
C1 N2 Li2 127.80(14) 1_555 . 4_555 N
Li2 N2 Li2 103.00(24) 1_545 . 4_555 N
N1 C1 N2 179.1(9) 1_555 . 1_555 N
N2 Li2 N2 90.49(18) 1_565 . 2_555 N
N2 Li2 N2 90.49(18) 1_565 . 3_665 N
N2 Li2 N2 77.00(24) 1_565 . -1_665 N
N2 Li2 N2 159.33(31) 1_565 . -2_565 N
N2 Li2 N2 105.80(33) 1_565 . -3_555 N
N2 Li2 N2 90.49(18) 2_555 . 3_665 N
N2 Li2 N2 105.80(33) 2_555 . -1_665 N
N2 Li2 N2 77.00(24) 2_555 . -2_565 N
N2 Li2 N2 159.33(31) 2_555 . -3_555 N
N2 Li2 N2 159.33(31) 3_665 . -1_665 N
N2 Li2 N2 105.80(33) 3_665 . -2_565 N
N2 Li2 N2 77.00(24) 3_665 . -3_555 N
N2 Li2 N2 90.49(18) -1_665 . -2_565 N
N2 Li2 N2 90.49(18) -1_665 . -3_555 N
N2 Li2 N2 90.49(18) -2_565 . -3_555 N
N1 Hf2 N1 98.75(17) 1_565 . 2_555 N
N1 Hf2 N1 98.75(17) 1_565 . 3_665 N
N1 Hf2 N1 85.71(21) 1_565 . -1_666 N
N1 Hf2 N1 174.33(25) 1_565 . -2_566 N
N1 Hf2 N1 77.02(29) 1_565 . -3_556 N
N1 Hf2 N1 98.75(17) 2_555 . 3_665 N
N1 Hf2 N1 77.02(29) 2_555 . -1_666 N
N1 Hf2 N1 85.71(21) 2_555 . -2_566 N
N1 Hf2 N1 174.33(25) 2_555 . -3_556 N
N1 Hf2 N1 174.33(25) 3_665 . -1_666 N
N1 Hf2 N1 77.02(29) 3_665 . -2_566 N
N1 Hf2 N1 85.71(21) 3_665 . -3_556 N
N1 Hf2 N1 98.75(17) -1_666 . -2_566 N
N1 Hf2 N1 98.75(17) -1_666 . -3_556 N
N1 Hf2 N1 98.75(17) -2_566 . -3_556 N
####################################################################### 
# 
# 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_Li2MnZr2NCN6
_database_code_depnum_ccdc_archive 'CCDC 2382983'
loop_
_audit_author_name
_audit_author_address
'Alexander Corkett'
;RWTH Aachen
Germany
;
_audit_update_record             
;
2024-10-14 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;

_pd_block_id                     
2024-10-10T10:58|LI2MNZR2NCN6_REVISED_phase1|||

# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2024-10-10T10:58|LI2MNZR2NCN6_REVISED_H_01||STADI-MP

#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    293
_diffrn_ambient_temperature      293


_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   Li2MnZr2NCN6
_cell_length_a                   5.94791(12)
_cell_length_b                   5.94791
_cell_length_c                   9.64027(29)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_volume                     295.358(13)
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'P -3 1 m'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -y,x-y,+z
3 y-x,-x,+z
4 +y,+x,+z
5 -x,y-x,+z
6 x-y,-y,+z
-1 -x,-y,-z
-2 +y,y-x,-z
-3 x-y,+x,-z
-4 -y,-x,-z
-5 +x,x-y,-z
-6 y-x,+y,-z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol

Mn 1.0 0.000000 0.000000 0.500000 Uiso 0.0138(14) Mn
Li 0.9443(14) 0.333333 0.666667 0.500000 Uiso 0.0092(4) Li
Zr2 0.0557(14) 0.333333 0.666667 0.500000 Uiso 0.0092(4) Zr
Zr1 0.9443(14) 0.333333 0.666667 0.000000 Uiso 0.0092(4) Zr
Li2 0.0557(14) 0.333333 0.666667 0.000000 Uiso 0.0092(4) Li
N1 1.0 0.5945(15) 0.0 0.8687(7) Uiso 0.0285(21) N
N2 1.0 0.3217(14) 0.0 0.3849(8) Uiso 0.0285(21) N
C1 1.0 0.6288(25) 0.0 0.7360(10) Uiso 0.0285(21) C





loop_
_atom_type_symbol
_atom_type_number_in_cell
Mn 1.0
Li 2.0
Zr 2.0
N 12.0
C 6.0

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C6 Li2.00 Mn N12 Zr2.00'
_chemical_formula_weight         491.41
_cell_formula_units_Z            1

# MOLECULAR GEOMETRY

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
Mn N2 2.212(8) . 1_555 N
Mn N2 2.212(8) . 2_555 N
Mn N2 2.212(8) . 3_555 N
Mn N2 2.212(8) . -1_556 N
Mn N2 2.212(8) . -2_556 N
Mn N2 2.212(8) . -3_556 N
Li Li 3.43402(7) . 4_455 N
Li Li 3.43403(7) . 4_555 N
Li Li 3.43402(7) . 4_565 N
Li N2 2.303(5) . 1_565 N
Li N2 2.303(5) . 2_555 N
Li N2 2.303(5) . 3_665 N
Li N2 2.303(5) . -1_666 N
Li N2 2.303(5) . -2_566 N
Li N2 2.303(5) . -3_556 N
Li Zr2 3.43402(7) . 4_455 N
Li Zr2 3.43405(7) . 4_555 N
Li Zr2 3.43401(7) . 4_565 N
Zr1 Zr1 3.43402(7) . 4_455 N
Zr1 Zr1 3.43403(7) . 4_555 N
Zr1 Zr1 3.43402(7) . 4_565 N
Zr1 N1 2.206(5) . 1_564 N
Zr1 N1 2.206(5) . 2_554 N
Zr1 N1 2.206(5) . 3_664 N
Zr1 N1 2.206(5) . -1_666 N
Zr1 N1 2.206(5) . -2_566 N
Zr1 N1 2.206(5) . -3_556 N
Zr1 Li2 3.43402(7) . 4_455 N
Zr1 Li2 3.43405(7) . 4_555 N
Zr1 Li2 3.43401(7) . 4_565 N
N1 Zr1 2.206(5) . 1_546 N
N1 Zr1 2.206(5) . 4_556 N
N1 C1 1.295(13) . 1_555 N
N1 Li2 2.206(5) . 1_546 N
N1 Li2 2.206(5) . 4_556 N
N2 Mn 2.212(8) . 1_555 N
N2 Li 2.303(5) . 1_545 N
N2 Li 2.303(5) . 4_555 N
N2 C1 1.202(13) . -1_656 N
N2 Zr2 2.303(5) . 1_545 N
N2 Zr2 2.303(5) . 4_555 N
C1 N1 1.295(13) . 1_555 N
C1 N2 1.202(13) . -1_656 N
Li2 Zr1 3.43401(7) . 4_455 N
Li2 Zr1 3.43405(7) . 4_555 N
Li2 Zr1 3.43402(7) . 4_565 N
Li2 N1 2.206(5) . 1_564 N
Li2 N1 2.206(5) . 2_554 N
Li2 N1 2.206(5) . 3_664 N
Li2 N1 2.206(5) . -1_666 N
Li2 N1 2.206(5) . -2_566 N
Li2 N1 2.206(5) . -3_556 N
Li2 Li2 3.43401(7) . 4_455 N
Li2 Li2 3.43406(7) . 4_555 N
Li2 Li2 3.43401(7) . 4_565 N
Zr2 Li 3.43401(7) . 4_455 N
Zr2 Li 3.43405(7) . 4_555 N
Zr2 Li 3.43402(7) . 4_565 N
Zr2 N2 2.303(5) . 1_565 N
Zr2 N2 2.303(5) . 2_555 N
Zr2 N2 2.303(5) . 3_665 N
Zr2 N2 2.303(5) . -1_666 N
Zr2 N2 2.303(5) . -2_566 N
Zr2 N2 2.303(5) . -3_556 N
Zr2 Zr2 3.43401(7) . 4_455 N
Zr2 Zr2 3.43406(7) . 4_555 N
Zr2 Zr2 3.43401(7) . 4_565 N

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
N2 Li N2 98.72(22) 1_565 . 2_555 N
N2 Li N2 98.72(22) 1_565 . 3_665 N
N2 Li N2 83.60(29) 1_565 . -1_666 N
N2 Li N2 79.0(4) 1_565 . -2_566 N
N2 Li N2 177.01(35) 1_565 . -3_556 N
N2 Li N2 98.72(22) 2_555 . 3_665 N
N2 Li N2 177.01(35) 2_555 . -1_666 N
N2 Li N2 83.60(29) 2_555 . -2_566 N
N2 Li N2 79.0(4) 2_555 . -3_556 N
N2 Li N2 79.0(4) 3_665 . -1_666 N
N2 Li N2 177.01(35) 3_665 . -2_566 N
N2 Li N2 83.60(29) 3_665 . -3_556 N
N2 Li N2 98.72(22) -1_666 . -2_566 N
N2 Li N2 98.72(22) -1_666 . -3_556 N
N2 Li N2 98.72(22) -2_566 . -3_556 N
N1 Zr1 N1 90.36(22) 1_564 . 2_554 N
N1 Zr1 N1 90.36(22) 1_564 . 3_664 N
N1 Zr1 N1 77.77(31) 1_564 . -1_666 N
N1 Zr1 N1 160.6(4) 1_564 . -2_566 N
N1 Zr1 N1 104.9(5) 1_564 . -3_556 N
N1 Zr1 N1 90.36(22) 2_554 . 3_664 N
N1 Zr1 N1 104.9(5) 2_554 . -1_666 N
N1 Zr1 N1 77.77(31) 2_554 . -2_566 N
N1 Zr1 N1 160.6(4) 2_554 . -3_556 N
N1 Zr1 N1 160.6(4) 3_664 . -1_666 N
N1 Zr1 N1 104.9(5) 3_664 . -2_566 N
N1 Zr1 N1 77.77(31) 3_664 . -3_556 N
N1 Zr1 N1 90.36(22) -1_666 . -2_566 N
N1 Zr1 N1 90.36(22) -1_666 . -3_556 N
N1 Zr1 N1 90.36(22) -2_566 . -3_556 N
Zr1 N1 Zr1 102.23(31) 1_546 . 4_556 N
Zr1 N1 C1 127.35(22) 1_546 . 1_555 N
Zr1 N1 Li2 0.0 1_546 . 1_546 N
Zr1 N1 Li2 102.23(31) 1_546 . 4_556 N
Zr1 N1 C1 127.35(22) 4_556 . 1_555 N
Zr1 N1 Li2 102.23(31) 4_556 . 1_546 N
Zr1 N1 Li2 0.0 4_556 . 4_556 N
C1 N1 Li2 127.35(22) 1_555 . 1_546 N
C1 N1 Li2 127.35(22) 1_555 . 4_556 N
Li2 N1 Li2 102.23(31) 1_546 . 4_556 N
Li N2 Li 96.40(29) 1_545 . 4_555 N
Li N2 C1 110.8(5) 1_545 . -1_656 N
Li N2 Zr2 0.0 1_545 . 1_545 N
Li N2 Zr2 96.40(29) 1_545 . 4_555 N
Li N2 C1 110.8(5) 4_555 . -1_656 N
Li N2 Zr2 96.40(29) 4_555 . 1_545 N
Li N2 Zr2 0.0 4_555 . 4_555 N
C1 N2 Zr2 110.8(5) -1_656 . 1_545 N
C1 N2 Zr2 110.8(5) -1_656 . 4_555 N
Zr2 N2 Zr2 96.40(29) 1_545 . 4_555 N
N1 C1 N2 174.9(15) 1_555 . -1_656 N
N1 Li2 N1 90.36(22) 1_564 . 2_554 N
N1 Li2 N1 90.36(22) 1_564 . 3_664 N
N1 Li2 N1 77.77(31) 1_564 . -1_666 N
N1 Li2 N1 160.6(4) 1_564 . -2_566 N
N1 Li2 N1 104.9(5) 1_564 . -3_556 N
N1 Li2 N1 90.36(22) 2_554 . 3_664 N
N1 Li2 N1 104.9(5) 2_554 . -1_666 N
N1 Li2 N1 77.77(31) 2_554 . -2_566 N
N1 Li2 N1 160.6(4) 2_554 . -3_556 N
N1 Li2 N1 160.6(4) 3_664 . -1_666 N
N1 Li2 N1 104.9(5) 3_664 . -2_566 N
N1 Li2 N1 77.77(31) 3_664 . -3_556 N
N1 Li2 N1 90.36(22) -1_666 . -2_566 N
N1 Li2 N1 90.36(22) -1_666 . -3_556 N
N1 Li2 N1 90.36(22) -2_566 . -3_556 N
N2 Zr2 N2 98.72(22) 1_565 . 2_555 N
N2 Zr2 N2 98.72(22) 1_565 . 3_665 N
N2 Zr2 N2 83.60(29) 1_565 . -1_666 N
N2 Zr2 N2 79.0(4) 1_565 . -2_566 N
N2 Zr2 N2 177.01(35) 1_565 . -3_556 N
N2 Zr2 N2 98.72(22) 2_555 . 3_665 N
N2 Zr2 N2 177.01(35) 2_555 . -1_666 N
N2 Zr2 N2 83.60(29) 2_555 . -2_566 N
N2 Zr2 N2 79.0(4) 2_555 . -3_556 N
N2 Zr2 N2 79.0(4) 3_665 . -1_666 N
N2 Zr2 N2 177.01(35) 3_665 . -2_566 N
N2 Zr2 N2 83.60(29) 3_665 . -3_556 N
N2 Zr2 N2 98.72(22) -1_666 . -2_566 N
N2 Zr2 N2 98.72(22) -1_666 . -3_556 N
N2 Zr2 N2 98.72(22) -2_566 . -3_556 N
