# Electronic Supplementary Material (ESI) for ChemComm.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2087812'
loop_
_audit_author_name
_audit_author_address
'Nicolas Zapp'
;Leipzig University
Germany
;
_audit_update_record             
;
2021-06-03 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT203_1                   
;
PROBLEM: Negative Isotropic ADP for LA2       ...........     -0.001 Report
RESPONSE: ADP does not differ significantly from zero within three standard deviations (-0.0010(5))
;
_vrf_PLAT305_1                   
;
PROBLEM: Isolated Hydrogen Atom   (Outside Bond Range ??)         D5 Check
RESPONSE: Ionic hydride, therefore isolated hydride anion. 
;
# Added during the CSD deposition process: Thursday 03 June 2021 01:56 PM
# end Validation Reply Form


######################################################################################################################### 


# 
# these are obligatory to avoid Level A-C errors
#

_chemical_formula_sum            ' D4.92 La4 Li2 N3.08 '
_chemical_formula_weight         622.56
_exptl_crystal_density_diffrn    
5.651 # calculated density of the phase in g cm-3
_diffrn_ambient_temperature      295 # T in K
_diffrn_radiation_wavelength     1.865 # lambda in angstrom
_diffrn_measurement_device_type  
# The make, model or name of the measurement device (goniometer) used.
;
   'D20'
;
_pd_proc_ls_prof_R_factor        0.0484 # R_p
_pd_proc_ls_prof_wR_factor       0.0584 # R_wp
_pd_proc_ls_prof_wR_expected     0.0311 # R_exp
_refine_ls_R_Fsqd_factor         0.0368 # R_Fsqd 
_refine_ls_goodness_of_fit_all   1.89 # sqrt(chi^2)
_refine_ls_shift/su_max          0.02 # convergency criteria
# needs to be <= 0.05
# FULLPROF: set eps = 0.05
# TOPAS: can be obtained using batch mode
#        add    "prm refinelsshift    = Get(refine_ls_shift_on_su_max);"


# FullProf writes them to the .cif-file
# Topas should use the values from sears1992 (V. F. Sears, Neutron News 1992, 3, 26-37) --- check manual! 
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
D 6.67 https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
La 8.24 https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
Li -1.9 https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py
N 9.36 https://subversion.xray.aps.anl.gov/pyGSAS/trunk/atmdata.py

#
# these might contain useful information
# they do not cause check-cif errors
#

_pd_spec_mounting                
'vanadium container' # details of the container e.g. 
# 'vanadium container' 
# 'quartz capillary'
_pd_spec_shape                   cylinder # e.g
# 'cylinder' 
# 'flat_sheet'
# 'irregular'
_pd_spec_size_axial              
? # cylinder height (mm)     for flat samples see doc
_pd_spec_size_equat              
? # cylinder diameter (mm)   for flat samples see doc
_pd_spec_mount_mode              ? # e.g.
# 'transmission'        
# 'reflection'
_diffrn_source                   'nuclear reactor' # e.g.
# 'nuclear reactor' 
# 'sealed X-ray tube'
# 'spallation source'
_diffrn_source_type              ? # e.g. beamline  / diffractometer
_diffrn_radiation_type           neutron # e.g. 
# 'neutron'
# 'Cu K\a'
# 'Cu K\a~1~'
_diffrn_radiation_monochromator  ? # e.g
# 'Ge 115' (D20 at take-off 120, 1.88 anstrom)
# 'Ge 111' (Cu Ka1 @ stoe / huber)
# 'Ge 220' (Mo Ka1 @ huber)
_pd_meas_scan_method             ? # options are 
# 'step'  step scan, 
# 'cont' continuous scan, 
# 'tof' time of flight, 
# 'disp' energy dispersive, 
# 'fixed' stationary detector
_diffrn_detector_type            ? # make or model of detector, e.g.
# Mythen 1K (@ stoe)
#
# measured diffraction pattern
#
_pd_meas_number_of_points        3200
_pd_meas_2theta_range_min        0.0000
_pd_meas_2theta_range_max        148.2000
_pd_meas_2theta_range_inc        0.05000 # inc = increment (step size)
#
# processed diffraction pattern
#
_pd_proc_2theta_range_min        10.00
_pd_proc_2theta_range_max        148.2
_pd_proc_2theta_range_inc        0.05
#_pd_proc_wavelength                    1.865

# The following items are used to identify the programs used.

_computing_structure_refinement  
'GSAS-II (Toby & Von Dreele, J. Appl. Cryst. 46, 544-549, 2013)'



#########################################################################################################################
#########################################################################################################################
#
#
# the remaining data can be obtained by FULLPROF or TOPAS
# 
# replace all
#
#########################################################################################################################
#########################################################################################################################


#
# CELL & SYMMETRY
#

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m m m'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x,z
3 -x,-y,z
4 y,-x,z
5 -x,y,z
6 -y,-x,z
7 x,-y,z
8 y,x,z
9 -x,-y,-z
10 y,-x,-z
11 x,y,-z
12 -y,x,-z
13 x,-y,-z
14 y,x,-z
15 -x,y,-z
16 -y,-x,-z
17 1/2+x,1/2+y,1/2+z
18 1/2-y,1/2+x,1/2+z
19 1/2-x,1/2-y,1/2+z
20 1/2+y,1/2-x,1/2+z
21 1/2-x,1/2+y,1/2+z
22 1/2-y,1/2-x,1/2+z
23 1/2+x,1/2-y,1/2+z
24 1/2+y,1/2+x,1/2+z
25 1/2-x,1/2-y,1/2-z
26 1/2+y,1/2-x,1/2-z
27 1/2+x,1/2+y,1/2-z
28 1/2-y,1/2+x,1/2-z
29 1/2+x,1/2-y,1/2-z
30 1/2+y,1/2+x,1/2-z
31 1/2-x,1/2+y,1/2-z
32 1/2-y,1/2-x,1/2-z

_cell_length_a                   3.69312(6)
_cell_length_b                   3.69312(6)
_cell_length_c                   13.41285(25)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     182.940(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    
295 # T in K same as in _diffrn_ambient_temperature

#
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
#

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
Li1 Li 0.00000 0.00000 0.00000 1.000 Uiso 0.0033(21) 2
La2 La 0.00000 0.00000 0.35516(10) 1.000 Uiso -0.0010(5) 4
N3 N 0.00000 0.00000 0.17379(9) 0.77(3) Uiso 0.0057(7) 4
D4 D 0.00000 0.00000 0.17379(9) 0.23(3) Uiso 0.0057(7) 4
D5 D 0.00000 0.50000 0.00000 1.000 Uiso 0.0128(6) 4

#=============================================================================#
#                       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
Li1 La2 3.2548(8) 1_555 17_444 yes
Li1 La2 3.2548(8) 1_555 17_454 yes
Li1 La2 3.2548(8) 1_555 17_544 yes
Li1 La2 3.2548(8) 1_555 17_554 yes
Li1 La2 3.2548(8) 1_555 25_445 yes
Li1 La2 3.2548(8) 1_555 25_455 yes
Li1 La2 3.2548(8) 1_555 25_545 yes
Li1 La2 3.2548(8) 1_555 25_555 yes
Li1 N3 2.3310(13) 1_555 1_555 yes
Li1 N3 2.3310(13) 1_555 9_555 yes
Li1 D4 2.33099 1_555 1_555 yes
Li1 D4 2.33099 1_555 9_555 yes
Li1 D5 1.84656 1_555 1_545 yes
Li1 D5 1.84656 1_555 1_555 yes
Li1 D5 1.84656 1_555 2_555 yes
Li1 D5 1.84656 1_555 2_655 yes
La2 Li1 3.2548(8) 1_555 17_445 yes
La2 Li1 3.2548(8) 1_555 17_455 yes
La2 Li1 3.2548(8) 1_555 17_545 yes
La2 Li1 3.2548(8) 1_555 17_555 yes
La2 La2 3.69312(6) 1_555 1_455 yes
La2 La2 3.69312(6) 1_555 1_545 yes
La2 La2 3.69312(6) 1_555 1_565 yes
La2 La2 3.69312(6) 1_555 1_655 yes
La2 La2 3.8855(27) 1_555 9_556 yes
La2 La2 3.8441(20) 1_555 25_445 yes
La2 La2 3.8441(20) 1_555 25_455 yes
La2 La2 3.8441(20) 1_555 25_545 yes
La2 La2 3.8441(20) 1_555 25_555 yes
La2 N3 2.4327(17) 1_555 1_555 yes
La2 N3 2.64013(28) 1_555 25_445 yes
La2 N3 2.64013(28) 1_555 25_455 yes
La2 N3 2.64013(28) 1_555 25_545 yes
La2 N3 2.64013(28) 1_555 25_555 yes
La2 D4 2.4327(13) 1_555 1_555 yes
La2 D4 2.64013(20) 1_555 25_445 yes
La2 D4 2.64013(20) 1_555 25_455 yes
La2 D4 2.64013(20) 1_555 25_545 yes
La2 D4 2.64013(20) 1_555 25_555 yes
La2 D5 2.6800 1_555 17_445 yes
La2 D5 2.6800 1_555 17_545 yes
La2 D5 2.6800 1_555 18_545 yes
La2 D5 2.6800 1_555 18_555 yes
N3 Li1 2.3310(13) 1_555 1_555 yes
N3 La2 2.4327(17) 1_555 1_555 yes
N3 La2 2.64013(28) 1_555 25_445 yes
N3 La2 2.64013(28) 1_555 25_455 yes
N3 La2 2.64013(28) 1_555 25_545 yes
N3 La2 2.64013(28) 1_555 25_555 yes
N3 D5 2.9738(10) 1_555 1_545 yes
N3 D5 2.9738(10) 1_555 1_555 yes
N3 D5 2.9738(10) 1_555 2_555 yes
N3 D5 2.9738(10) 1_555 2_655 yes
D4 Li1 2.33099 1_555 1_555 yes
D4 La2 2.4327(13) 1_555 1_555 yes
D4 La2 2.64013(20) 1_555 25_445 yes
D4 La2 2.64013(20) 1_555 25_455 yes
D4 La2 2.64013(20) 1_555 25_545 yes
D4 La2 2.64013(20) 1_555 25_555 yes
D4 D5 2.97377 1_555 1_545 yes
D4 D5 2.97377 1_555 1_555 yes
D4 D5 2.97377 1_555 2_555 yes
D4 D5 2.97377 1_555 2_655 yes
D5 Li1 1.84656 1_555 1_555 yes
D5 Li1 1.84656 1_555 1_565 yes
D5 La2 2.6800 1_555 17_454 yes
D5 La2 2.6800 1_555 17_554 yes
D5 La2 2.6800 1_555 25_455 yes
D5 La2 2.6800 1_555 25_555 yes
D5 N3 2.9738(10) 1_555 1_555 yes
D5 N3 2.9738(10) 1_555 1_565 yes
D5 N3 2.9738(10) 1_555 9_555 yes
D5 N3 2.9738(10) 1_555 9_565 yes
D5 D4 2.97377 1_555 1_555 yes
D5 D4 2.97377 1_555 1_565 yes
D5 D4 2.97377 1_555 9_555 yes
D5 D4 2.97377 1_555 9_565 yes
D5 D5 2.61143 1_555 2_555 yes
D5 D5 2.61143 1_555 2_565 yes
D5 D5 2.61143 1_555 2_655 yes
D5 D5 2.61143 1_555 2_665 yes

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
La2 Li1 La2 69.128(19) 17_444 1_555 17_454 yes
La2 Li1 La2 69.128(19) 17_444 1_555 17_544 yes
La2 Li1 La2 106.71(4) 17_454 1_555 17_544 yes
La2 Li1 La2 106.71(4) 17_444 1_555 17_554 yes
La2 Li1 La2 69.128(19) 17_454 1_555 17_554 yes
La2 Li1 La2 69.128(19) 17_544 1_555 17_554 yes
La2 Li1 La2 73.29(4) 17_444 1_555 25_445 yes
La2 Li1 La2 110.872(19) 17_454 1_555 25_445 yes
La2 Li1 La2 110.872(19) 17_544 1_555 25_445 yes
La2 Li1 La2 180 17_554 1_555 25_445 yes
La2 Li1 La2 110.872(19) 17_444 1_555 25_455 yes
La2 Li1 La2 73.29(4) 17_454 1_555 25_455 yes
La2 Li1 La2 180 17_544 1_555 25_455 yes
La2 Li1 La2 110.872(19) 17_554 1_555 25_455 yes
La2 Li1 La2 69.128(19) 25_445 1_555 25_455 yes
La2 Li1 La2 110.872(19) 17_444 1_555 25_545 yes
La2 Li1 La2 180 17_454 1_555 25_545 yes
La2 Li1 La2 73.29(4) 17_544 1_555 25_545 yes
La2 Li1 La2 110.872(19) 17_554 1_555 25_545 yes
La2 Li1 La2 69.128(19) 25_445 1_555 25_545 yes
La2 Li1 La2 106.71(4) 25_455 1_555 25_545 yes
La2 Li1 La2 180 17_444 1_555 25_555 yes
La2 Li1 La2 110.872(19) 17_454 1_555 25_555 yes
La2 Li1 La2 110.872(19) 17_544 1_555 25_555 yes
La2 Li1 La2 73.29(4) 17_554 1_555 25_555 yes
La2 Li1 La2 106.71(4) 25_445 1_555 25_555 yes
La2 Li1 La2 69.128(19) 25_455 1_555 25_555 yes
La2 Li1 La2 69.128(19) 25_545 1_555 25_555 yes
La2 Li1 N3 126.647(19) 17_444 1_555 1_555 yes
La2 Li1 N3 126.647(19) 17_454 1_555 1_555 yes
La2 Li1 N3 126.647(19) 17_544 1_555 1_555 yes
La2 Li1 N3 126.647(19) 17_554 1_555 1_555 yes
La2 Li1 N3 53.353(19) 25_445 1_555 1_555 yes
La2 Li1 N3 53.353(19) 25_455 1_555 1_555 yes
La2 Li1 N3 53.353(19) 25_545 1_555 1_555 yes
La2 Li1 N3 53.353(19) 25_555 1_555 1_555 yes
La2 Li1 N3 53.353(19) 17_444 1_555 9_555 yes
La2 Li1 N3 53.353(19) 17_454 1_555 9_555 yes
La2 Li1 N3 53.353(19) 17_544 1_555 9_555 yes
La2 Li1 N3 53.353(19) 17_554 1_555 9_555 yes
La2 Li1 N3 126.647(19) 25_445 1_555 9_555 yes
La2 Li1 N3 126.647(19) 25_455 1_555 9_555 yes
La2 Li1 N3 126.647(19) 25_545 1_555 9_555 yes
La2 Li1 N3 126.647(19) 25_555 1_555 9_555 yes
N3 Li1 N3 180 1_555 1_555 9_555 yes
La2 Li1 D4 126.647(19) 17_444 1_555 1_555 yes
La2 Li1 D4 126.647(19) 17_454 1_555 1_555 yes
La2 Li1 D4 126.647(19) 17_544 1_555 1_555 yes
La2 Li1 D4 126.647(19) 17_554 1_555 1_555 yes
La2 Li1 D4 53.353(19) 25_445 1_555 1_555 yes
La2 Li1 D4 53.353(19) 25_455 1_555 1_555 yes
La2 Li1 D4 53.353(19) 25_545 1_555 1_555 yes
La2 Li1 D4 53.353(19) 25_555 1_555 1_555 yes
N3 Li1 D4 0 1_555 1_555 1_555 yes
N3 Li1 D4 180 9_555 1_555 1_555 yes
La2 Li1 D4 53.353(19) 17_444 1_555 9_555 yes
La2 Li1 D4 53.353(19) 17_454 1_555 9_555 yes
La2 Li1 D4 53.353(19) 17_544 1_555 9_555 yes
La2 Li1 D4 53.353(19) 17_554 1_555 9_555 yes
La2 Li1 D4 126.647(19) 25_445 1_555 9_555 yes
La2 Li1 D4 126.647(19) 25_455 1_555 9_555 yes
La2 Li1 D4 126.647(19) 25_545 1_555 9_555 yes
La2 Li1 D4 126.647(19) 25_555 1_555 9_555 yes
N3 Li1 D4 180 1_555 1_555 9_555 yes
N3 Li1 D4 0 9_555 1_555 9_555 yes
D4 Li1 D4 180 1_555 1_555 9_555 yes
La2 Li1 D5 55.436 17_444 1_555 1_545 yes
La2 Li1 D5 124.564 17_454 1_555 1_545 yes
La2 Li1 D5 55.436 17_544 1_555 1_545 yes
La2 Li1 D5 124.564 17_554 1_555 1_545 yes
La2 Li1 D5 55.436 25_445 1_555 1_545 yes
La2 Li1 D5 124.564 25_455 1_555 1_545 yes
La2 Li1 D5 55.436 25_545 1_555 1_545 yes
La2 Li1 D5 124.564 25_555 1_555 1_545 yes
N3 Li1 D5 90 1_555 1_555 1_545 yes
N3 Li1 D5 90 9_555 1_555 1_545 yes
D4 Li1 D5 90 1_555 1_555 1_545 yes
D4 Li1 D5 90 9_555 1_555 1_545 yes
La2 Li1 D5 124.564 17_444 1_555 1_555 yes
La2 Li1 D5 55.436 17_454 1_555 1_555 yes
La2 Li1 D5 124.564 17_544 1_555 1_555 yes
La2 Li1 D5 55.436 17_554 1_555 1_555 yes
La2 Li1 D5 124.564 25_445 1_555 1_555 yes
La2 Li1 D5 55.436 25_455 1_555 1_555 yes
La2 Li1 D5 124.564 25_545 1_555 1_555 yes
La2 Li1 D5 55.436 25_555 1_555 1_555 yes
N3 Li1 D5 90 1_555 1_555 1_555 yes
N3 Li1 D5 90 9_555 1_555 1_555 yes
D4 Li1 D5 90 1_555 1_555 1_555 yes
D4 Li1 D5 90 9_555 1_555 1_555 yes
D5 Li1 D5 180 1_545 1_555 1_555 yes
La2 Li1 D5 55.436 17_444 1_555 2_555 yes
La2 Li1 D5 55.436 17_454 1_555 2_555 yes
La2 Li1 D5 124.564 17_544 1_555 2_555 yes
La2 Li1 D5 124.564 17_554 1_555 2_555 yes
La2 Li1 D5 55.436 25_445 1_555 2_555 yes
La2 Li1 D5 55.436 25_455 1_555 2_555 yes
La2 Li1 D5 124.564 25_545 1_555 2_555 yes
La2 Li1 D5 124.564 25_555 1_555 2_555 yes
N3 Li1 D5 90 1_555 1_555 2_555 yes
N3 Li1 D5 90 9_555 1_555 2_555 yes
D4 Li1 D5 90 1_555 1_555 2_555 yes
D4 Li1 D5 90 9_555 1_555 2_555 yes
D5 Li1 D5 90 1_545 1_555 2_555 yes
D5 Li1 D5 90 1_555 1_555 2_555 yes
La2 Li1 D5 124.564 17_444 1_555 2_655 yes
La2 Li1 D5 124.564 17_454 1_555 2_655 yes
La2 Li1 D5 55.436 17_544 1_555 2_655 yes
La2 Li1 D5 55.436 17_554 1_555 2_655 yes
La2 Li1 D5 124.564 25_445 1_555 2_655 yes
La2 Li1 D5 124.564 25_455 1_555 2_655 yes
La2 Li1 D5 55.436 25_545 1_555 2_655 yes
La2 Li1 D5 55.436 25_555 1_555 2_655 yes
N3 Li1 D5 90 1_555 1_555 2_655 yes
N3 Li1 D5 90 9_555 1_555 2_655 yes
D4 Li1 D5 90 1_555 1_555 2_655 yes
D4 Li1 D5 90 9_555 1_555 2_655 yes
D5 Li1 D5 90 1_545 1_555 2_655 yes
D5 Li1 D5 90 1_555 1_555 2_655 yes
D5 Li1 D5 180 2_555 1_555 2_655 yes
Li1 La2 Li1 69.128(19) 17_445 1_555 17_455 yes
Li1 La2 Li1 69.128(19) 17_445 1_555 17_545 yes
Li1 La2 Li1 106.71(4) 17_455 1_555 17_545 yes
Li1 La2 Li1 106.71(4) 17_445 1_555 17_555 yes
Li1 La2 Li1 69.128(19) 17_455 1_555 17_555 yes
Li1 La2 Li1 69.128(19) 17_545 1_555 17_555 yes
Li1 La2 N3 126.647(19) 17_445 1_555 1_555 yes
Li1 La2 N3 126.647(19) 17_455 1_555 1_555 yes
Li1 La2 N3 126.647(19) 17_545 1_555 1_555 yes
Li1 La2 N3 126.647(19) 17_555 1_555 1_555 yes
Li1 La2 N3 45.103(30) 17_445 1_555 25_445 yes
Li1 La2 N3 95.035(23) 17_455 1_555 25_445 yes
Li1 La2 N3 95.035(23) 17_545 1_555 25_445 yes
Li1 La2 N3 151.81(6) 17_555 1_555 25_445 yes
N3 La2 N3 81.54(4) 1_555 1_555 25_445 yes
Li1 La2 N3 95.035(23) 17_445 1_555 25_455 yes
Li1 La2 N3 45.103(30) 17_455 1_555 25_455 yes
Li1 La2 N3 151.81(6) 17_545 1_555 25_455 yes
Li1 La2 N3 95.035(23) 17_555 1_555 25_455 yes
N3 La2 N3 81.54(4) 1_555 1_555 25_455 yes
N3 La2 N3 88.761(12) 25_445 1_555 25_455 yes
Li1 La2 N3 95.035(23) 17_445 1_555 25_545 yes
Li1 La2 N3 151.81(6) 17_455 1_555 25_545 yes
Li1 La2 N3 45.103(30) 17_545 1_555 25_545 yes
Li1 La2 N3 95.035(23) 17_555 1_555 25_545 yes
N3 La2 N3 81.54(4) 1_555 1_555 25_545 yes
N3 La2 N3 88.761(12) 25_445 1_555 25_545 yes
N3 La2 N3 163.09(8) 25_455 1_555 25_545 yes
Li1 La2 N3 151.81(6) 17_445 1_555 25_555 yes
Li1 La2 N3 95.035(23) 17_455 1_555 25_555 yes
Li1 La2 N3 95.035(23) 17_545 1_555 25_555 yes
Li1 La2 N3 45.103(30) 17_555 1_555 25_555 yes
N3 La2 N3 81.54(4) 1_555 1_555 25_555 yes
N3 La2 N3 163.09(8) 25_445 1_555 25_555 yes
N3 La2 N3 88.761(12) 25_455 1_555 25_555 yes
N3 La2 N3 88.761(12) 25_545 1_555 25_555 yes
Li1 La2 D4 126.647(19) 17_445 1_555 1_555 yes
Li1 La2 D4 126.647(19) 17_455 1_555 1_555 yes
Li1 La2 D4 126.647(19) 17_545 1_555 1_555 yes
Li1 La2 D4 126.647(19) 17_555 1_555 1_555 yes
N3 La2 D4 0 1_555 1_555 1_555 yes
N3 La2 D4 81.54(4) 25_445 1_555 1_555 yes
N3 La2 D4 81.54(4) 25_455 1_555 1_555 yes
N3 La2 D4 81.54(4) 25_545 1_555 1_555 yes
N3 La2 D4 81.54(4) 25_555 1_555 1_555 yes
Li1 La2 D4 45.103 17_445 1_555 25_445 yes
Li1 La2 D4 95.035(15) 17_455 1_555 25_445 yes
Li1 La2 D4 95.035(15) 17_545 1_555 25_445 yes
Li1 La2 D4 151.81(5) 17_555 1_555 25_445 yes
N3 La2 D4 81.544(29) 1_555 1_555 25_445 yes
N3 La2 D4 0.001 25_445 1_555 25_445 yes
N3 La2 D4 88.761 25_455 1_555 25_445 yes
N3 La2 D4 88.761 25_545 1_555 25_445 yes
N3 La2 D4 163.09(7) 25_555 1_555 25_445 yes
D4 La2 D4 81.544(29) 1_555 1_555 25_445 yes
Li1 La2 D4 95.035(15) 17_445 1_555 25_455 yes
Li1 La2 D4 45.103 17_455 1_555 25_455 yes
Li1 La2 D4 151.81(5) 17_545 1_555 25_455 yes
Li1 La2 D4 95.035(15) 17_555 1_555 25_455 yes
N3 La2 D4 81.544(29) 1_555 1_555 25_455 yes
N3 La2 D4 88.761 25_445 1_555 25_455 yes
N3 La2 D4 0.001 25_455 1_555 25_455 yes
N3 La2 D4 163.09(7) 25_545 1_555 25_455 yes
N3 La2 D4 88.761 25_555 1_555 25_455 yes
D4 La2 D4 81.544(29) 1_555 1_555 25_455 yes
D4 La2 D4 88.761 25_445 1_555 25_455 yes
Li1 La2 D4 95.035(15) 17_445 1_555 25_545 yes
Li1 La2 D4 151.81(5) 17_455 1_555 25_545 yes
Li1 La2 D4 45.103 17_545 1_555 25_545 yes
Li1 La2 D4 95.035(15) 17_555 1_555 25_545 yes
N3 La2 D4 81.544(29) 1_555 1_555 25_545 yes
N3 La2 D4 88.761 25_445 1_555 25_545 yes
N3 La2 D4 163.09(7) 25_455 1_555 25_545 yes
N3 La2 D4 0.001 25_545 1_555 25_545 yes
N3 La2 D4 88.761 25_555 1_555 25_545 yes
D4 La2 D4 81.544(29) 1_555 1_555 25_545 yes
D4 La2 D4 88.761 25_445 1_555 25_545 yes
D4 La2 D4 163.09(6) 25_455 1_555 25_545 yes
Li1 La2 D4 151.81(5) 17_445 1_555 25_555 yes
Li1 La2 D4 95.035(15) 17_455 1_555 25_555 yes
Li1 La2 D4 95.035(15) 17_545 1_555 25_555 yes
Li1 La2 D4 45.103 17_555 1_555 25_555 yes
N3 La2 D4 81.544(29) 1_555 1_555 25_555 yes
N3 La2 D4 163.09(7) 25_445 1_555 25_555 yes
N3 La2 D4 88.761 25_455 1_555 25_555 yes
N3 La2 D4 88.761 25_545 1_555 25_555 yes
N3 La2 D4 0.001 25_555 1_555 25_555 yes
D4 La2 D4 81.544(29) 1_555 1_555 25_555 yes
D4 La2 D4 163.09(6) 25_445 1_555 25_555 yes
D4 La2 D4 88.761 25_455 1_555 25_555 yes
D4 La2 D4 88.761 25_545 1_555 25_555 yes
Li1 La2 D5 34.564 17_445 1_555 17_445 yes
Li1 La2 D5 34.564 17_455 1_555 17_445 yes
Li1 La2 D5 87.61(3) 17_545 1_555 17_445 yes
Li1 La2 D5 87.61(3) 17_555 1_555 17_445 yes
N3 La2 D5 136.454(20) 1_555 1_555 17_445 yes
N3 La2 D5 67.959(27) 25_445 1_555 17_445 yes
N3 La2 D5 67.959(27) 25_455 1_555 17_445 yes
N3 La2 D5 126.05(4) 25_545 1_555 17_445 yes
N3 La2 D5 126.05(4) 25_555 1_555 17_445 yes
D4 La2 D5 136.454(20) 1_555 1_555 17_445 yes
D4 La2 D5 67.959(12) 25_445 1_555 17_445 yes
D4 La2 D5 67.959(12) 25_455 1_555 17_445 yes
D4 La2 D5 126.05(3) 25_545 1_555 17_445 yes
D4 La2 D5 126.05(3) 25_555 1_555 17_445 yes
Li1 La2 D5 87.61(3) 17_445 1_555 17_545 yes
Li1 La2 D5 87.61(3) 17_455 1_555 17_545 yes
Li1 La2 D5 34.564 17_545 1_555 17_545 yes
Li1 La2 D5 34.564 17_555 1_555 17_545 yes
N3 La2 D5 136.454(20) 1_555 1_555 17_545 yes
N3 La2 D5 126.05(4) 25_445 1_555 17_545 yes
N3 La2 D5 126.05(4) 25_455 1_555 17_545 yes
N3 La2 D5 67.959(27) 25_545 1_555 17_545 yes
N3 La2 D5 67.959(27) 25_555 1_555 17_545 yes
D4 La2 D5 136.454(20) 1_555 1_555 17_545 yes
D4 La2 D5 126.05(3) 25_445 1_555 17_545 yes
D4 La2 D5 126.05(3) 25_455 1_555 17_545 yes
D4 La2 D5 67.959(12) 25_545 1_555 17_545 yes
D4 La2 D5 67.959(12) 25_555 1_555 17_545 yes
D5 La2 D5 87.09(4) 17_445 1_555 17_545 yes
Li1 La2 D5 34.564 17_445 1_555 18_545 yes
Li1 La2 D5 87.61(3) 17_455 1_555 18_545 yes
Li1 La2 D5 34.564 17_545 1_555 18_545 yes
Li1 La2 D5 87.61(3) 17_555 1_555 18_545 yes
N3 La2 D5 136.454(20) 1_555 1_555 18_545 yes
N3 La2 D5 67.959(27) 25_445 1_555 18_545 yes
N3 La2 D5 126.05(4) 25_455 1_555 18_545 yes
N3 La2 D5 67.959(27) 25_545 1_555 18_545 yes
N3 La2 D5 126.05(4) 25_555 1_555 18_545 yes
D4 La2 D5 136.454(20) 1_555 1_555 18_545 yes
D4 La2 D5 67.959(12) 25_445 1_555 18_545 yes
D4 La2 D5 126.05(3) 25_455 1_555 18_545 yes
D4 La2 D5 67.959(12) 25_545 1_555 18_545 yes
D4 La2 D5 126.05(3) 25_555 1_555 18_545 yes
D5 La2 D5 58.307(23) 17_445 1_555 18_545 yes
D5 La2 D5 58.307(23) 17_545 1_555 18_545 yes
Li1 La2 D5 87.61(3) 17_445 1_555 18_555 yes
Li1 La2 D5 34.564 17_455 1_555 18_555 yes
Li1 La2 D5 87.61(3) 17_545 1_555 18_555 yes
Li1 La2 D5 34.564 17_555 1_555 18_555 yes
N3 La2 D5 136.454(20) 1_555 1_555 18_555 yes
N3 La2 D5 126.05(4) 25_445 1_555 18_555 yes
N3 La2 D5 67.959(27) 25_455 1_555 18_555 yes
N3 La2 D5 126.05(4) 25_545 1_555 18_555 yes
N3 La2 D5 67.959(27) 25_555 1_555 18_555 yes
D4 La2 D5 136.454(20) 1_555 1_555 18_555 yes
D4 La2 D5 126.05(3) 25_445 1_555 18_555 yes
D4 La2 D5 67.959(12) 25_455 1_555 18_555 yes
D4 La2 D5 126.05(3) 25_545 1_555 18_555 yes
D4 La2 D5 67.959(12) 25_555 1_555 18_555 yes
D5 La2 D5 58.307(23) 17_445 1_555 18_555 yes
D5 La2 D5 58.307(23) 17_545 1_555 18_555 yes
D5 La2 D5 87.09(4) 18_545 1_555 18_555 yes
Li1 N3 La2 180 1_555 1_555 1_555 yes
Li1 N3 La2 81.54(4) 1_555 1_555 25_445 yes
La2 N3 La2 98.46(4) 1_555 1_555 25_445 yes
Li1 N3 La2 81.54(4) 1_555 1_555 25_455 yes
La2 N3 La2 98.46(4) 1_555 1_555 25_455 yes
La2 N3 La2 88.761(12) 25_445 1_555 25_455 yes
Li1 N3 La2 81.54(4) 1_555 1_555 25_545 yes
La2 N3 La2 98.46(4) 1_555 1_555 25_545 yes
La2 N3 La2 88.761(12) 25_445 1_555 25_545 yes
La2 N3 La2 163.09(8) 25_455 1_555 25_545 yes
Li1 N3 La2 81.54(4) 1_555 1_555 25_555 yes
La2 N3 La2 98.46(4) 1_555 1_555 25_555 yes
La2 N3 La2 163.09(8) 25_445 1_555 25_555 yes
La2 N3 La2 88.761(12) 25_455 1_555 25_555 yes
La2 N3 La2 88.761(12) 25_545 1_555 25_555 yes
Li1 N3 D5 38.386(15) 1_555 1_555 1_545 yes
La2 N3 D5 141.614(15) 1_555 1_555 1_545 yes
La2 N3 D5 56.663(30) 25_445 1_555 1_545 yes
La2 N3 D5 108.61(4) 25_455 1_555 1_545 yes
La2 N3 D5 56.663(30) 25_545 1_555 1_545 yes
La2 N3 D5 108.61(4) 25_555 1_555 1_545 yes
Li1 N3 D5 38.386(15) 1_555 1_555 1_555 yes
La2 N3 D5 141.614(15) 1_555 1_555 1_555 yes
La2 N3 D5 108.61(4) 25_445 1_555 1_555 yes
La2 N3 D5 56.663(30) 25_455 1_555 1_555 yes
La2 N3 D5 108.61(4) 25_545 1_555 1_555 yes
La2 N3 D5 56.663(30) 25_555 1_555 1_555 yes
D5 N3 D5 76.772(30) 1_545 1_555 1_555 yes
Li1 N3 D5 38.386(15) 1_555 1_555 2_555 yes
La2 N3 D5 141.614(15) 1_555 1_555 2_555 yes
La2 N3 D5 56.663(30) 25_445 1_555 2_555 yes
La2 N3 D5 56.663(30) 25_455 1_555 2_555 yes
La2 N3 D5 108.61(4) 25_545 1_555 2_555 yes
La2 N3 D5 108.61(4) 25_555 1_555 2_555 yes
D5 N3 D5 52.090(19) 1_545 1_555 2_555 yes
D5 N3 D5 52.090(19) 1_555 1_555 2_555 yes
Li1 N3 D5 38.386(15) 1_555 1_555 2_655 yes
La2 N3 D5 141.614(15) 1_555 1_555 2_655 yes
La2 N3 D5 108.61(4) 25_445 1_555 2_655 yes
La2 N3 D5 108.61(4) 25_455 1_555 2_655 yes
La2 N3 D5 56.663(30) 25_545 1_555 2_655 yes
La2 N3 D5 56.663(30) 25_555 1_555 2_655 yes
D5 N3 D5 52.090(19) 1_545 1_555 2_655 yes
D5 N3 D5 52.090(19) 1_555 1_555 2_655 yes
D5 N3 D5 76.772(30) 2_555 1_555 2_655 yes
Li1 D4 La2 180 1_555 1_555 1_555 yes
Li1 D4 La2 81.544(29) 1_555 1_555 25_445 yes
La2 D4 La2 98.456(29) 1_555 1_555 25_445 yes
Li1 D4 La2 81.544(29) 1_555 1_555 25_455 yes
La2 D4 La2 98.456(29) 1_555 1_555 25_455 yes
La2 D4 La2 88.761 25_445 1_555 25_455 yes
Li1 D4 La2 81.544(29) 1_555 1_555 25_545 yes
La2 D4 La2 98.456(29) 1_555 1_555 25_545 yes
La2 D4 La2 88.761 25_445 1_555 25_545 yes
La2 D4 La2 163.09(6) 25_455 1_555 25_545 yes
Li1 D4 La2 81.544(29) 1_555 1_555 25_555 yes
La2 D4 La2 98.456(29) 1_555 1_555 25_555 yes
La2 D4 La2 163.09(6) 25_445 1_555 25_555 yes
La2 D4 La2 88.761 25_455 1_555 25_555 yes
La2 D4 La2 88.761 25_545 1_555 25_555 yes
Li1 D4 D5 38.385 1_555 1_555 1_545 yes
La2 D4 D5 141.615 1_555 1_555 1_545 yes
La2 D4 D5 56.663(24) 25_445 1_555 1_545 yes
La2 D4 D5 108.605(25) 25_455 1_555 1_545 yes
La2 D4 D5 56.663(24) 25_545 1_555 1_545 yes
La2 D4 D5 108.605(25) 25_555 1_555 1_545 yes
Li1 D4 D5 38.385 1_555 1_555 1_555 yes
La2 D4 D5 141.615 1_555 1_555 1_555 yes
La2 D4 D5 108.605(25) 25_445 1_555 1_555 yes
La2 D4 D5 56.663(24) 25_455 1_555 1_555 yes
La2 D4 D5 108.605(25) 25_545 1_555 1_555 yes
La2 D4 D5 56.663(24) 25_555 1_555 1_555 yes
D5 D4 D5 76.771 1_545 1_555 1_555 yes
Li1 D4 D5 38.385 1_555 1_555 2_555 yes
La2 D4 D5 141.615 1_555 1_555 2_555 yes
La2 D4 D5 56.663(24) 25_445 1_555 2_555 yes
La2 D4 D5 56.663(24) 25_455 1_555 2_555 yes
La2 D4 D5 108.605(25) 25_545 1_555 2_555 yes
La2 D4 D5 108.605(25) 25_555 1_555 2_555 yes
D5 D4 D5 52.09 1_545 1_555 2_555 yes
D5 D4 D5 52.09 1_555 1_555 2_555 yes
Li1 D4 D5 38.385 1_555 1_555 2_655 yes
La2 D4 D5 141.615 1_555 1_555 2_655 yes
La2 D4 D5 108.605(25) 25_445 1_555 2_655 yes
La2 D4 D5 108.605(25) 25_455 1_555 2_655 yes
La2 D4 D5 56.663(24) 25_545 1_555 2_655 yes
La2 D4 D5 56.663(24) 25_555 1_555 2_655 yes
D5 D4 D5 52.09 1_545 1_555 2_655 yes
D5 D4 D5 52.09 1_555 1_555 2_655 yes
D5 D4 D5 76.771 2_555 1_555 2_655 yes
Li1 D5 Li1 180 1_555 1_555 1_565 yes
Li1 D5 La2 90 1_555 1_555 17_454 yes
Li1 D5 La2 90 1_565 1_555 17_454 yes
Li1 D5 La2 90 1_555 1_555 17_554 yes
Li1 D5 La2 90 1_565 1_555 17_554 yes
La2 D5 La2 87.09(4) 17_454 1_555 17_554 yes
Li1 D5 La2 90 1_555 1_555 25_455 yes
Li1 D5 La2 90 1_565 1_555 25_455 yes
La2 D5 La2 92.91(4) 17_454 1_555 25_455 yes
La2 D5 La2 180 17_554 1_555 25_455 yes
Li1 D5 La2 90 1_555 1_555 25_555 yes
Li1 D5 La2 90 1_565 1_555 25_555 yes
La2 D5 La2 180 17_454 1_555 25_555 yes
La2 D5 La2 92.91(4) 17_554 1_555 25_555 yes
La2 D5 La2 87.09(4) 25_455 1_555 25_555 yes
Li1 D5 N3 51.614(15) 1_555 1_555 1_555 yes
Li1 D5 N3 128.386(15) 1_565 1_555 1_555 yes
La2 D5 N3 124.621(15) 17_454 1_555 1_555 yes
La2 D5 N3 124.621(15) 17_554 1_555 1_555 yes
La2 D5 N3 55.379(15) 25_455 1_555 1_555 yes
La2 D5 N3 55.379(15) 25_555 1_555 1_555 yes
Li1 D5 N3 128.386(15) 1_555 1_555 1_565 yes
Li1 D5 N3 51.614(15) 1_565 1_555 1_565 yes
La2 D5 N3 124.621(15) 17_454 1_555 1_565 yes
La2 D5 N3 124.621(15) 17_554 1_555 1_565 yes
La2 D5 N3 55.379(15) 25_455 1_555 1_565 yes
La2 D5 N3 55.379(15) 25_555 1_555 1_565 yes
N3 D5 N3 76.772(30) 1_555 1_555 1_565 yes
Li1 D5 N3 51.614(15) 1_555 1_555 9_555 yes
Li1 D5 N3 128.386(15) 1_565 1_555 9_555 yes
La2 D5 N3 55.379(15) 17_454 1_555 9_555 yes
La2 D5 N3 55.379(15) 17_554 1_555 9_555 yes
La2 D5 N3 124.621(15) 25_455 1_555 9_555 yes
La2 D5 N3 124.621(15) 25_555 1_555 9_555 yes
N3 D5 N3 103.228(30) 1_555 1_555 9_555 yes
N3 D5 N3 180 1_565 1_555 9_555 yes
Li1 D5 N3 128.386(15) 1_555 1_555 9_565 yes
Li1 D5 N3 51.614(15) 1_565 1_555 9_565 yes
La2 D5 N3 55.379(15) 17_454 1_555 9_565 yes
La2 D5 N3 55.379(15) 17_554 1_555 9_565 yes
La2 D5 N3 124.621(15) 25_455 1_555 9_565 yes
La2 D5 N3 124.621(15) 25_555 1_555 9_565 yes
N3 D5 N3 180 1_555 1_555 9_565 yes
N3 D5 N3 103.228(30) 1_565 1_555 9_565 yes
N3 D5 N3 76.772(30) 9_555 1_555 9_565 yes
Li1 D5 D4 51.615 1_555 1_555 1_555 yes
Li1 D5 D4 128.385 1_565 1_555 1_555 yes
La2 D5 D4 124.622(13) 17_454 1_555 1_555 yes
La2 D5 D4 124.622(13) 17_554 1_555 1_555 yes
La2 D5 D4 55.378(13) 25_455 1_555 1_555 yes
La2 D5 D4 55.378(13) 25_555 1_555 1_555 yes
N3 D5 D4 0 1_555 1_555 1_555 yes
N3 D5 D4 76.771(15) 1_565 1_555 1_555 yes
N3 D5 D4 103.229(15) 9_555 1_555 1_555 yes
N3 D5 D4 180 9_565 1_555 1_555 yes
Li1 D5 D4 128.385 1_555 1_555 1_565 yes
Li1 D5 D4 51.615 1_565 1_555 1_565 yes
La2 D5 D4 124.622(13) 17_454 1_555 1_565 yes
La2 D5 D4 124.622(13) 17_554 1_555 1_565 yes
La2 D5 D4 55.378(13) 25_455 1_555 1_565 yes
La2 D5 D4 55.378(13) 25_555 1_555 1_565 yes
N3 D5 D4 76.771(15) 1_555 1_555 1_565 yes
N3 D5 D4 0 1_565 1_555 1_565 yes
N3 D5 D4 180 9_555 1_555 1_565 yes
N3 D5 D4 103.229(15) 9_565 1_555 1_565 yes
D4 D5 D4 76.771 1_555 1_555 1_565 yes
Li1 D5 D4 51.615 1_555 1_555 9_555 yes
Li1 D5 D4 128.385 1_565 1_555 9_555 yes
La2 D5 D4 55.378(13) 17_454 1_555 9_555 yes
La2 D5 D4 55.378(13) 17_554 1_555 9_555 yes
La2 D5 D4 124.622(13) 25_455 1_555 9_555 yes
La2 D5 D4 124.622(13) 25_555 1_555 9_555 yes
N3 D5 D4 103.229(15) 1_555 1_555 9_555 yes
N3 D5 D4 180 1_565 1_555 9_555 yes
N3 D5 D4 0 9_555 1_555 9_555 yes
N3 D5 D4 76.771(15) 9_565 1_555 9_555 yes
D4 D5 D4 103.229 1_555 1_555 9_555 yes
D4 D5 D4 180 1_565 1_555 9_555 yes
Li1 D5 D4 128.385 1_555 1_555 9_565 yes
Li1 D5 D4 51.615 1_565 1_555 9_565 yes
La2 D5 D4 55.378(13) 17_454 1_555 9_565 yes
La2 D5 D4 55.378(13) 17_554 1_555 9_565 yes
La2 D5 D4 124.622(13) 25_455 1_555 9_565 yes
La2 D5 D4 124.622(13) 25_555 1_555 9_565 yes
N3 D5 D4 180 1_555 1_555 9_565 yes
N3 D5 D4 103.229(15) 1_565 1_555 9_565 yes
N3 D5 D4 76.771(15) 9_555 1_555 9_565 yes
N3 D5 D4 0 9_565 1_555 9_565 yes
D4 D5 D4 180 1_555 1_555 9_565 yes
D4 D5 D4 103.229 1_565 1_555 9_565 yes
D4 D5 D4 76.771 9_555 1_555 9_565 yes
Li1 D5 D5 45 1_555 1_555 2_555 yes
Li1 D5 D5 135 1_565 1_555 2_555 yes
La2 D5 D5 60.847(12) 17_454 1_555 2_555 yes
La2 D5 D5 119.153(12) 17_554 1_555 2_555 yes
La2 D5 D5 60.847(12) 25_455 1_555 2_555 yes
La2 D5 D5 119.153(12) 25_555 1_555 2_555 yes
N3 D5 D5 63.955 1_555 1_555 2_555 yes
N3 D5 D5 116.045 1_565 1_555 2_555 yes
N3 D5 D5 63.955 9_555 1_555 2_555 yes
N3 D5 D5 116.045 9_565 1_555 2_555 yes
D4 D5 D5 63.955 1_555 1_555 2_555 yes
D4 D5 D5 116.045 1_565 1_555 2_555 yes
D4 D5 D5 63.955 9_555 1_555 2_555 yes
D4 D5 D5 116.045 9_565 1_555 2_555 yes
Li1 D5 D5 135 1_555 1_555 2_565 yes
Li1 D5 D5 45 1_565 1_555 2_565 yes
La2 D5 D5 60.847(12) 17_454 1_555 2_565 yes
La2 D5 D5 119.153(12) 17_554 1_555 2_565 yes
La2 D5 D5 60.847(12) 25_455 1_555 2_565 yes
La2 D5 D5 119.153(12) 25_555 1_555 2_565 yes
N3 D5 D5 116.045 1_555 1_555 2_565 yes
N3 D5 D5 63.955 1_565 1_555 2_565 yes
N3 D5 D5 116.045 9_555 1_555 2_565 yes
N3 D5 D5 63.955 9_565 1_555 2_565 yes
D4 D5 D5 116.045 1_555 1_555 2_565 yes
D4 D5 D5 63.955 1_565 1_555 2_565 yes
D4 D5 D5 116.045 9_555 1_555 2_565 yes
D4 D5 D5 63.955 9_565 1_555 2_565 yes
D5 D5 D5 90 2_555 1_555 2_565 yes
Li1 D5 D5 45 1_555 1_555 2_655 yes
Li1 D5 D5 135 1_565 1_555 2_655 yes
La2 D5 D5 119.153(12) 17_454 1_555 2_655 yes
La2 D5 D5 60.847(12) 17_554 1_555 2_655 yes
La2 D5 D5 119.153(12) 25_455 1_555 2_655 yes
La2 D5 D5 60.847(12) 25_555 1_555 2_655 yes
N3 D5 D5 63.955 1_555 1_555 2_655 yes
N3 D5 D5 116.045 1_565 1_555 2_655 yes
N3 D5 D5 63.955 9_555 1_555 2_655 yes
N3 D5 D5 116.045 9_565 1_555 2_655 yes
D4 D5 D5 63.955 1_555 1_555 2_655 yes
D4 D5 D5 116.045 1_565 1_555 2_655 yes
D4 D5 D5 63.955 9_555 1_555 2_655 yes
D4 D5 D5 116.045 9_565 1_555 2_655 yes
D5 D5 D5 90 2_555 1_555 2_655 yes
D5 D5 D5 180 2_565 1_555 2_655 yes
Li1 D5 D5 135 1_555 1_555 2_665 yes
Li1 D5 D5 45 1_565 1_555 2_665 yes
La2 D5 D5 119.153(12) 17_454 1_555 2_665 yes
La2 D5 D5 60.847(12) 17_554 1_555 2_665 yes
La2 D5 D5 119.153(12) 25_455 1_555 2_665 yes
La2 D5 D5 60.847(12) 25_555 1_555 2_665 yes
N3 D5 D5 116.045 1_555 1_555 2_665 yes
N3 D5 D5 63.955 1_565 1_555 2_665 yes
N3 D5 D5 116.045 9_555 1_555 2_665 yes
N3 D5 D5 63.955 9_565 1_555 2_665 yes
D4 D5 D5 116.045 1_555 1_555 2_665 yes
D4 D5 D5 63.955 1_565 1_555 2_665 yes
D4 D5 D5 116.045 9_555 1_555 2_665 yes
D4 D5 D5 63.955 9_565 1_555 2_665 yes
D5 D5 D5 180 2_555 1_555 2_665 yes
D5 D5 D5 90 2_565 1_555 2_665 yes
D5 D5 D5 90 2_655 1_555 2_665 yes
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# 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 2087810'
loop_
_audit_author_name
_audit_author_address
'Nicolas Zapp'
;Leipzig University
Germany
;
_audit_update_record             
;
2022-02-15 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CRYSC01_1                   
;
PROBLEM: No recognised colour has been given for crystal colour.
RESPONSE: washed sample is dark-brown colored powder. 
;
_vrf_PLAT077_1                   
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check
RESPONSE: Due to refinement of anion ratios. 
;
# Added during the CSD deposition process: Tuesday 15 February 2022 11:12 AM
# end Validation Reply Form


######################################################################################################################### 


# 
# these are obligatory to avoid Level A-C errors
#

_chemical_formula_sum            'H3.13 La4 Li2 N1.68 O2.32'
_chemical_formula_weight         633.33
_exptl_crystal_density_diffrn    
5.881 # calculated density of the phase in g cm-3
_diffrn_ambient_temperature      295 # T in K
_diffrn_radiation_wavelength     1.494 # lambda in angstrom
_diffrn_measurement_device_type  
# The make, model or name of the measurement device (goniometer) used.
;
   'HRPT'
;
_pd_proc_ls_prof_R_factor        0.0249 # R_p
_pd_proc_ls_prof_wR_factor       0.0308 # R_wp
_pd_proc_ls_prof_wR_expected     0.0148 # R_exp
_refine_ls_R_I_factor            0.1052 # R_I 
_refine_ls_goodness_of_fit_all   2.08 # sqrt(chi^2)
_refine_ls_shift/su_max          0.05 # convergency criteria
# needs to be <= 0.05
# FULLPROF: set eps = 0.05
# TOPAS: can be obtained using batch mode
#        add    "prm refinelsshift    = Get(refine_ls_shift_on_su_max);"


# FullProf writes them to the .cif-file
# Topas should use the values from sears1992 (V. F. Sears, Neutron News 1992, 3, 26-37) --- check manual! 
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
Li -0.19000 V.F._Sears_Neutron_News_3_26_(1992)
La 0.82400 V.F._Sears_Neutron_News_3_26_(1992)
N 0.93600 V.F._Sears_Neutron_News_3_26_(1992)
O 0.58030 V.F._Sears_Neutron_News_3_26_(1992)
H -0.37390 V.F._Sears_Neutron_News_3_26_(1992)

#
# these might contain useful information
# they do not cause check-cif errors
#

_pd_spec_mounting                
'vanadium container' # details of the container e.g. 
# 'vanadium container' 
# 'quartz capillary'
_pd_spec_shape                   cylinder # e.g
# 'cylinder' 
# 'flat_sheet'
# 'irregular'
_pd_spec_size_axial              
? # cylinder height (mm)     for flat samples see doc
_pd_spec_size_equat              
? # cylinder diameter (mm)   for flat samples see doc
_pd_spec_mount_mode              ? # e.g.
# 'transmission'        
# 'reflection'
_diffrn_source                   'spallation source' # e.g.
# 'nuclear reactor' 
# 'sealed X-ray tube'
# 'spallation source'
_diffrn_source_type              ? # e.g. beamline  / diffractometer
_diffrn_radiation_type           neutron # e.g. 
# 'neutron'
# 'Cu K\a'
# 'Cu K\a~1~'
_diffrn_radiation_monochromator  ? # e.g
# 'Ge 115' (D20 at take-off 120, 1.88 anstrom)
# 'Ge 111' (Cu Ka1 @ stoe / huber)
# 'Ge 220' (Mo Ka1 @ huber)
_pd_meas_scan_method             ? # options are 
# 'step'  step scan, 
# 'cont' continuous scan, 
# 'tof' time of flight, 
# 'disp' energy dispersive, 
# 'fixed' stationary detector
_diffrn_detector_type            ? # make or model of detector, e.g.
# Mythen 1K (@ stoe)
#
# measured diffraction pattern
#
_pd_meas_number_of_points        3220
_pd_meas_2theta_range_min        3.85000
_pd_meas_2theta_range_max        164.80000
_pd_meas_2theta_range_inc        0.05000 # inc = increment (step size)
#
# processed diffraction pattern
#
_pd_proc_2theta_range_min        3.85
_pd_proc_2theta_range_max        164.8
_pd_proc_2theta_range_inc        0.05
#_pd_proc_wavelength                    1.494

# The following items are used to identify the programs used.

_computing_structure_refinement  FullProf



#########################################################################################################################
#########################################################################################################################
#
#
# the remaining data can be obtained by FULLPROF or TOPAS
# 
# replace all
#
#########################################################################################################################
#########################################################################################################################


#
# CELL & SYMMETRY
#

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'I 4/m m m'
_symmetry_space_group_name_Hall  '-I 4 2'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-y,x,z
-x,-y,z
y,-x,z
-x,y,z
y,x,z
x,-y,z
-y,-x,z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
x,-y,-z
-y,-x,-z
-x,y,-z
y,x,-z
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
-x+1/2,y+1/2,z+1/2
y+1/2,x+1/2,z+1/2
x+1/2,-y+1/2,z+1/2
-y+1/2,-x+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
x+1/2,-y+1/2,-z+1/2
-y+1/2,-x+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
y+1/2,x+1/2,-z+1/2

_cell_length_a                   3.65740(6)
_cell_length_b                   3.65740(6)
_cell_length_c                   13.3679(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     178.816(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    
295 # T in K same as in _diffrn_ambient_temperature

#
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
#

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Li1 0.00000 0.00000 0.00000 0.021(2) 1.00000 Uiso Li
La2 0.00000 0.00000 0.35382(9) 0.0079(5) 1.00000 Uiso La
N3 0.00000 0.00000 0.17245(12) 0.0101(6) 0.42(3) Uiso N
O4 0.00000 0.00000 0.17245(12) 0.0101(6) 0.58(3) Uiso O
H5 0.00000 0.50000 0.00000 0.0141(9) 0.782(14) Uiso H

#=============================================================================#
#                       MOLECULAR GEOMETRY                                    #
#=============================================================================#

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
Li1 N3 2.3053(16) 1_555 ?
Li1 N3 2.3053(16) 9_555 ?
Li1 O4 2.3053(16) 1_555 ?
Li1 O4 2.3053(16) 9_555 ?
Li1 H5 1.82870 1_545 ?
Li1 H5 1.82870 1_555 ?
Li1 H5 1.82870 2_555 ?
Li1 H5 1.82870 2_655 ?
La2 N3 2.425(2) 1_555 ?
La2 N3 2.6099(3) 25_445 ?
La2 N3 2.6099(3) 25_455 ?
La2 N3 2.6099(3) 25_545 ?
La2 N3 2.6099(3) 25_555 ?
La2 O4 2.425(2) 1_555 ?
La2 O4 2.6099(3) 25_445 ?
La2 O4 2.6099(3) 25_455 ?
La2 O4 2.6099(3) 25_545 ?
La2 O4 2.6099(3) 25_555 ?
La2 H5 2.6763(9) 17_445 ?
La2 H5 2.6763(9) 17_545 ?
La2 H5 2.6763(9) 18_545 ?
La2 H5 2.6763(9) 18_555 ?
N3 Li1 2.3053(16) 1_555 ?
N3 La2 2.425(2) 1_555 ?
N3 La2 2.6099(3) 25_445 ?
N3 La2 2.6099(3) 25_455 ?
N3 La2 2.6099(3) 25_545 ?
N3 La2 2.6099(3) 25_555 ?
N3 H5 2.9425(13) 1_545 ?
N3 H5 2.9425(13) 1_555 ?
N3 H5 2.9425(13) 2_555 ?
N3 H5 2.9425(13) 2_655 ?
O4 Li1 2.3053(16) 1_555 ?
O4 La2 2.425(2) 1_555 ?
O4 La2 2.6099(3) 25_445 ?
O4 La2 2.6099(3) 25_455 ?
O4 La2 2.6099(3) 25_545 ?
O4 La2 2.6099(3) 25_555 ?
O4 H5 2.9425(13) 1_545 ?
O4 H5 2.9425(13) 1_555 ?
O4 H5 2.9425(13) 2_555 ?
O4 H5 2.9425(13) 2_655 ?
H5 Li1 1.82870 1_555 ?
H5 Li1 1.82870 1_565 ?
H5 La2 2.6763(9) 17_454 ?
H5 La2 2.6763(9) 17_554 ?
H5 La2 2.6763(9) 25_455 ?
H5 La2 2.6763(9) 25_555 ?
H5 N3 2.9425(13) 1_555 ?
H5 N3 2.9425(13) 1_565 ?
H5 N3 2.9425(13) 9_555 ?
H5 N3 2.9425(13) 9_565 ?
H5 O4 2.9425(13) 1_555 ?
H5 O4 2.9425(13) 1_565 ?
H5 O4 2.9425(13) 9_555 ?
H5 O4 2.9425(13) 9_565 ?
H5 H5 2.58617 2_555 ?
H5 H5 2.58617 2_565 ?
H5 H5 2.58617 2_655 ?
H5 H5 2.58617 2_665 ?

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
N3 Li1 N3 180.00(13) 1_555 9_555 ?
N3 Li1 O4 180.00(13) 1_555 9_555 ?
N3 Li1 H5 90.00(6) 1_555 1_545 ?
N3 Li1 H5 90.00(6) 1_555 1_555 ?
N3 Li1 H5 90.00(6) 1_555 2_555 ?
N3 Li1 H5 90.00(6) 1_555 2_655 ?
N3 Li1 O4 180.00(13) 9_555 1_555 ?
N3 Li1 H5 90.00(6) 9_555 1_545 ?
N3 Li1 H5 90.00(6) 9_555 1_555 ?
N3 Li1 H5 90.00(6) 9_555 2_555 ?
N3 Li1 H5 90.00(6) 9_555 2_655 ?
O4 Li1 O4 180.00(13) 1_555 9_555 ?
O4 Li1 H5 90.00(6) 1_555 1_545 ?
O4 Li1 H5 90.00(6) 1_555 1_555 ?
O4 Li1 H5 90.00(6) 1_555 2_555 ?
O4 Li1 H5 90.00(6) 1_555 2_655 ?
O4 Li1 H5 90.00(6) 9_555 1_545 ?
O4 Li1 H5 90.00(6) 9_555 1_555 ?
O4 Li1 H5 90.00(6) 9_555 2_555 ?
O4 Li1 H5 90.00(6) 9_555 2_655 ?
H5 Li1 H5 180.000 1_545 1_555 ?
H5 Li1 H5 90.0000 1_545 2_555 ?
H5 Li1 H5 90.0000 1_545 2_655 ?
H5 Li1 H5 90.0000 1_555 2_555 ?
H5 Li1 H5 90.0000 1_555 2_655 ?
H5 Li1 H5 180.000 2_555 2_655 ?
N3 La2 N3 82.27(6) 1_555 25_445 ?
N3 La2 N3 82.27(6) 1_555 25_455 ?
N3 La2 N3 82.27(6) 1_555 25_545 ?
N3 La2 N3 82.27(6) 1_555 25_555 ?
N3 La2 O4 82.27(6) 1_555 25_445 ?
N3 La2 O4 82.27(6) 1_555 25_455 ?
N3 La2 O4 82.27(6) 1_555 25_545 ?
N3 La2 O4 82.27(6) 1_555 25_555 ?
N3 La2 H5 136.90(8) 1_555 17_445 ?
N3 La2 H5 136.90(8) 1_555 17_545 ?
N3 La2 H5 136.90(8) 1_555 18_545 ?
N3 La2 H5 136.90(8) 1_555 18_555 ?
N3 La2 N3 88.963(8) 25_445 25_455 ?
N3 La2 N3 88.963(8) 25_445 25_545 ?
N3 La2 N3 164.534(8) 25_445 25_555 ?
N3 La2 O4 82.27(6) 25_445 1_555 ?
N3 La2 O4 88.963(8) 25_445 25_455 ?
N3 La2 O4 88.963(8) 25_445 25_545 ?
N3 La2 O4 164.534(8) 25_445 25_555 ?
N3 La2 H5 67.63(4) 25_445 17_445 ?
N3 La2 H5 125.24(4) 25_445 17_545 ?
N3 La2 H5 67.63(4) 25_445 18_545 ?
N3 La2 H5 125.24(4) 25_445 18_555 ?
N3 La2 N3 164.534(8) 25_455 25_545 ?
N3 La2 N3 88.963(8) 25_455 25_555 ?
N3 La2 O4 82.27(6) 25_455 1_555 ?
N3 La2 O4 88.963(8) 25_455 25_445 ?
N3 La2 O4 164.534(8) 25_455 25_545 ?
N3 La2 O4 88.963(8) 25_455 25_555 ?
N3 La2 H5 67.63(4) 25_455 17_445 ?
N3 La2 H5 125.24(4) 25_455 17_545 ?
N3 La2 H5 125.24(4) 25_455 18_545 ?
N3 La2 H5 67.63(4) 25_455 18_555 ?
N3 La2 N3 88.963(8) 25_545 25_555 ?
N3 La2 O4 82.27(6) 25_545 1_555 ?
N3 La2 O4 88.963(8) 25_545 25_445 ?
N3 La2 O4 164.534(8) 25_545 25_455 ?
N3 La2 O4 88.963(8) 25_545 25_555 ?
N3 La2 H5 125.24(4) 25_545 17_445 ?
N3 La2 H5 67.63(4) 25_545 17_545 ?
N3 La2 H5 67.63(4) 25_545 18_545 ?
N3 La2 H5 125.24(4) 25_545 18_555 ?
N3 La2 O4 82.27(6) 25_555 1_555 ?
N3 La2 O4 164.534(8) 25_555 25_445 ?
N3 La2 O4 88.963(8) 25_555 25_455 ?
N3 La2 O4 88.963(8) 25_555 25_545 ?
N3 La2 H5 125.24(4) 25_555 17_445 ?
N3 La2 H5 67.63(4) 25_555 17_545 ?
N3 La2 H5 125.24(4) 25_555 18_545 ?
N3 La2 H5 67.63(4) 25_555 18_555 ?
O4 La2 O4 82.27(6) 1_555 25_445 ?
O4 La2 O4 82.27(6) 1_555 25_455 ?
O4 La2 O4 82.27(6) 1_555 25_545 ?
O4 La2 O4 82.27(6) 1_555 25_555 ?
O4 La2 H5 136.90(8) 1_555 17_445 ?
O4 La2 H5 136.90(8) 1_555 17_545 ?
O4 La2 H5 136.90(8) 1_555 18_545 ?
O4 La2 H5 136.90(8) 1_555 18_555 ?
O4 La2 O4 88.963(8) 25_445 25_455 ?
O4 La2 O4 88.963(8) 25_445 25_545 ?
O4 La2 O4 164.534(8) 25_445 25_555 ?
O4 La2 H5 67.63(4) 25_445 17_445 ?
O4 La2 H5 125.24(4) 25_445 17_545 ?
O4 La2 H5 67.63(4) 25_445 18_545 ?
O4 La2 H5 125.24(4) 25_445 18_555 ?
O4 La2 O4 164.534(8) 25_455 25_545 ?
O4 La2 O4 88.963(8) 25_455 25_555 ?
O4 La2 H5 67.63(4) 25_455 17_445 ?
O4 La2 H5 125.24(4) 25_455 17_545 ?
O4 La2 H5 125.24(4) 25_455 18_545 ?
O4 La2 H5 67.63(4) 25_455 18_555 ?
O4 La2 O4 88.963(8) 25_545 25_555 ?
O4 La2 H5 125.24(4) 25_545 17_445 ?
O4 La2 H5 67.63(4) 25_545 17_545 ?
O4 La2 H5 67.63(4) 25_545 18_545 ?
O4 La2 H5 125.24(4) 25_545 18_555 ?
O4 La2 H5 125.24(4) 25_555 17_445 ?
O4 La2 H5 67.63(4) 25_555 17_545 ?
O4 La2 H5 125.24(4) 25_555 18_545 ?
O4 La2 H5 67.63(4) 25_555 18_555 ?
H5 La2 H5 86.20(3) 17_445 17_545 ?
H5 La2 H5 57.78(3) 17_445 18_545 ?
H5 La2 H5 57.78(3) 17_445 18_555 ?
H5 La2 H5 57.78(3) 17_545 18_545 ?
H5 La2 H5 57.78(3) 17_545 18_555 ?
H5 La2 H5 86.20(3) 18_545 18_555 ?
Li1 N3 La2 180.00(9) 1_555 1_555 ?
Li1 N3 La2 82.27(5) 1_555 25_445 ?
Li1 N3 La2 82.27(5) 1_555 25_455 ?
Li1 N3 La2 82.27(5) 1_555 25_545 ?
Li1 N3 La2 82.27(5) 1_555 25_555 ?
La2 N3 La2 97.73(6) 1_555 25_445 ?
La2 N3 La2 97.73(6) 1_555 25_455 ?
La2 N3 La2 97.73(6) 1_555 25_545 ?
La2 N3 La2 97.73(6) 1_555 25_555 ?
La2 N3 H5 141.58(7) 1_555 1_545 ?
La2 N3 H5 141.58(7) 1_555 1_555 ?
La2 N3 H5 141.58(7) 1_555 2_555 ?
La2 N3 H5 141.58(7) 1_555 2_655 ?
La2 N3 La2 88.963(8) 25_445 25_455 ?
La2 N3 La2 88.963(8) 25_445 25_545 ?
La2 N3 La2 164.534(8) 25_445 25_555 ?
La2 N3 H5 57.26(3) 25_445 1_545 ?
La2 N3 H5 109.27(3) 25_445 1_555 ?
La2 N3 H5 57.26(3) 25_445 2_555 ?
La2 N3 H5 109.27(3) 25_445 2_655 ?
La2 N3 La2 164.534(8) 25_455 25_545 ?
La2 N3 La2 88.963(8) 25_455 25_555 ?
La2 N3 H5 109.27(3) 25_455 1_545 ?
La2 N3 H5 57.26(3) 25_455 1_555 ?
La2 N3 H5 57.26(3) 25_455 2_555 ?
La2 N3 H5 109.27(3) 25_455 2_655 ?
La2 N3 La2 88.963(8) 25_545 25_555 ?
La2 N3 H5 57.26(3) 25_545 1_545 ?
La2 N3 H5 109.27(3) 25_545 1_555 ?
La2 N3 H5 109.27(3) 25_545 2_555 ?
La2 N3 H5 57.26(3) 25_545 2_655 ?
La2 N3 H5 109.27(3) 25_555 1_545 ?
La2 N3 H5 57.26(3) 25_555 1_555 ?
La2 N3 H5 109.27(3) 25_555 2_555 ?
La2 N3 H5 57.26(3) 25_555 2_655 ?
H5 N3 H5 76.85(3) 1_545 1_555 ?
H5 N3 H5 52.14(3) 1_545 2_555 ?
H5 N3 H5 52.14(3) 1_545 2_655 ?
H5 N3 H5 52.14(3) 1_555 2_555 ?
H5 N3 H5 52.14(3) 1_555 2_655 ?
H5 N3 H5 76.85(3) 2_555 2_655 ?
Li1 O4 La2 180.00(9) 1_555 1_555 ?
Li1 O4 La2 82.27(5) 1_555 25_445 ?
Li1 O4 La2 82.27(5) 1_555 25_455 ?
Li1 O4 La2 82.27(5) 1_555 25_545 ?
Li1 O4 La2 82.27(5) 1_555 25_555 ?
La2 O4 La2 97.73(6) 1_555 25_445 ?
La2 O4 La2 97.73(6) 1_555 25_455 ?
La2 O4 La2 97.73(6) 1_555 25_545 ?
La2 O4 La2 97.73(6) 1_555 25_555 ?
La2 O4 H5 141.58(7) 1_555 1_545 ?
La2 O4 H5 141.58(7) 1_555 1_555 ?
La2 O4 H5 141.58(7) 1_555 2_555 ?
La2 O4 H5 141.58(7) 1_555 2_655 ?
La2 O4 La2 88.963(8) 25_445 25_455 ?
La2 O4 La2 88.963(8) 25_445 25_545 ?
La2 O4 La2 164.534(8) 25_445 25_555 ?
La2 O4 H5 57.26(3) 25_445 1_545 ?
La2 O4 H5 109.27(3) 25_445 1_555 ?
La2 O4 H5 57.26(3) 25_445 2_555 ?
La2 O4 H5 109.27(3) 25_445 2_655 ?
La2 O4 La2 164.534(8) 25_455 25_545 ?
La2 O4 La2 88.963(8) 25_455 25_555 ?
La2 O4 H5 109.27(3) 25_455 1_545 ?
La2 O4 H5 57.26(3) 25_455 1_555 ?
La2 O4 H5 57.26(3) 25_455 2_555 ?
La2 O4 H5 109.27(3) 25_455 2_655 ?
La2 O4 La2 88.963(8) 25_545 25_555 ?
La2 O4 H5 57.26(3) 25_545 1_545 ?
La2 O4 H5 109.27(3) 25_545 1_555 ?
La2 O4 H5 109.27(3) 25_545 2_555 ?
La2 O4 H5 57.26(3) 25_545 2_655 ?
La2 O4 H5 109.27(3) 25_555 1_545 ?
La2 O4 H5 57.26(3) 25_555 1_555 ?
La2 O4 H5 109.27(3) 25_555 2_555 ?
La2 O4 H5 57.26(3) 25_555 2_655 ?
H5 O4 H5 76.85(3) 1_545 1_555 ?
H5 O4 H5 52.14(3) 1_545 2_555 ?
H5 O4 H5 52.14(3) 1_545 2_655 ?
H5 O4 H5 52.14(3) 1_555 2_555 ?
H5 O4 H5 52.14(3) 1_555 2_655 ?
H5 O4 H5 76.85(3) 2_555 2_655 ?
Li1 H5 Li1 180.000 1_555 1_565 ?
Li1 H5 La2 90.00(3) 1_555 17_454 ?
Li1 H5 La2 90.00(3) 1_555 17_554 ?
Li1 H5 La2 90.00(3) 1_555 25_455 ?
Li1 H5 La2 90.00(3) 1_555 25_555 ?
Li1 H5 N3 51.58(5) 1_555 1_555 ?
Li1 H5 N3 128.42(5) 1_555 1_565 ?
Li1 H5 N3 51.58(5) 1_555 9_555 ?
Li1 H5 N3 128.42(5) 1_555 9_565 ?
Li1 H5 O4 51.58(5) 1_555 1_555 ?
Li1 H5 O4 128.42(5) 1_555 1_565 ?
Li1 H5 O4 51.58(5) 1_555 9_555 ?
Li1 H5 O4 128.42(5) 1_555 9_565 ?
Li1 H5 H5 135.000 1_555 2_565 ?
Li1 H5 H5 135.000 1_555 2_665 ?
Li1 H5 La2 90.00(3) 1_565 17_454 ?
Li1 H5 La2 90.00(3) 1_565 17_554 ?
Li1 H5 La2 90.00(3) 1_565 25_455 ?
Li1 H5 La2 90.00(3) 1_565 25_555 ?
Li1 H5 N3 128.42(5) 1_565 1_555 ?
Li1 H5 N3 51.58(5) 1_565 1_565 ?
Li1 H5 N3 128.42(5) 1_565 9_555 ?
Li1 H5 N3 51.58(5) 1_565 9_565 ?
Li1 H5 O4 128.42(5) 1_565 1_555 ?
Li1 H5 O4 51.58(5) 1_565 1_565 ?
Li1 H5 O4 128.42(5) 1_565 9_555 ?
Li1 H5 O4 51.58(5) 1_565 9_565 ?
Li1 H5 H5 135.000 1_565 2_555 ?
Li1 H5 H5 135.000 1_565 2_655 ?
La2 H5 La2 86.20(3) 17_454 17_554 ?
La2 H5 La2 93.80(6) 17_454 25_455 ?
La2 H5 La2 180.00(6) 17_454 25_555 ?
La2 H5 N3 124.89(7) 17_454 1_555 ?
La2 H5 N3 124.89(7) 17_454 1_565 ?
La2 H5 N3 55.11(3) 17_454 9_555 ?
La2 H5 N3 55.11(3) 17_454 9_565 ?
La2 H5 O4 124.89(7) 17_454 1_555 ?
La2 H5 O4 124.89(7) 17_454 1_565 ?
La2 H5 O4 55.11(3) 17_454 9_555 ?
La2 H5 O4 55.11(3) 17_454 9_565 ?
La2 H5 H5 61.11(3) 17_454 2_555 ?
La2 H5 H5 61.11(3) 17_454 2_565 ?
La2 H5 H5 118.89(3) 17_454 2_655 ?
La2 H5 H5 118.89(3) 17_454 2_665 ?
La2 H5 La2 180.00(6) 17_554 25_455 ?
La2 H5 La2 93.80(6) 17_554 25_555 ?
La2 H5 N3 124.89(7) 17_554 1_555 ?
La2 H5 N3 124.89(7) 17_554 1_565 ?
La2 H5 N3 55.11(3) 17_554 9_555 ?
La2 H5 N3 55.11(3) 17_554 9_565 ?
La2 H5 O4 124.89(7) 17_554 1_555 ?
La2 H5 O4 124.89(7) 17_554 1_565 ?
La2 H5 O4 55.11(3) 17_554 9_555 ?
La2 H5 O4 55.11(3) 17_554 9_565 ?
La2 H5 H5 118.89(3) 17_554 2_555 ?
La2 H5 H5 118.89(3) 17_554 2_565 ?
La2 H5 H5 61.11(3) 17_554 2_655 ?
La2 H5 H5 61.11(3) 17_554 2_665 ?
La2 H5 La2 86.20(3) 25_455 25_555 ?
La2 H5 N3 55.11(3) 25_455 1_555 ?
La2 H5 N3 55.11(3) 25_455 1_565 ?
La2 H5 N3 124.89(7) 25_455 9_555 ?
La2 H5 N3 124.89(7) 25_455 9_565 ?
La2 H5 O4 55.11(3) 25_455 1_555 ?
La2 H5 O4 55.11(3) 25_455 1_565 ?
La2 H5 O4 124.89(7) 25_455 9_555 ?
La2 H5 O4 124.89(7) 25_455 9_565 ?
La2 H5 H5 61.11(3) 25_455 2_555 ?
La2 H5 H5 61.11(3) 25_455 2_565 ?
La2 H5 H5 118.89(3) 25_455 2_655 ?
La2 H5 H5 118.89(3) 25_455 2_665 ?
La2 H5 N3 55.11(3) 25_555 1_555 ?
La2 H5 N3 55.11(3) 25_555 1_565 ?
La2 H5 N3 124.89(7) 25_555 9_555 ?
La2 H5 N3 124.89(7) 25_555 9_565 ?
La2 H5 O4 55.11(3) 25_555 1_555 ?
La2 H5 O4 55.11(3) 25_555 1_565 ?
La2 H5 O4 124.89(7) 25_555 9_555 ?
La2 H5 O4 124.89(7) 25_555 9_565 ?
La2 H5 H5 118.89(3) 25_555 2_555 ?
La2 H5 H5 118.89(3) 25_555 2_565 ?
La2 H5 H5 61.11(3) 25_555 2_655 ?
La2 H5 H5 61.11(3) 25_555 2_665 ?
N3 H5 N3 76.85(3) 1_555 1_565 ?
N3 H5 N3 103.15(8) 1_555 9_555 ?
N3 H5 N3 180.00(8) 1_555 9_565 ?
N3 H5 O4 76.85(3) 1_555 1_565 ?
N3 H5 O4 103.15(8) 1_555 9_555 ?
N3 H5 O4 180.00(8) 1_555 9_565 ?
N3 H5 H5 63.93(4) 1_555 2_555 ?
N3 H5 H5 116.07(4) 1_555 2_565 ?
N3 H5 H5 63.93(4) 1_555 2_655 ?
N3 H5 H5 116.07(4) 1_555 2_665 ?
N3 H5 N3 180.00(8) 1_565 9_555 ?
N3 H5 N3 103.15(8) 1_565 9_565 ?
N3 H5 O4 76.85(3) 1_565 1_555 ?
N3 H5 O4 180.00(8) 1_565 9_555 ?
N3 H5 O4 103.15(8) 1_565 9_565 ?
N3 H5 H5 116.07(4) 1_565 2_555 ?
N3 H5 H5 63.93(4) 1_565 2_565 ?
N3 H5 H5 116.07(4) 1_565 2_655 ?
N3 H5 H5 63.93(4) 1_565 2_665 ?
N3 H5 N3 76.85(3) 9_555 9_565 ?
N3 H5 O4 103.15(8) 9_555 1_555 ?
N3 H5 O4 180.00(8) 9_555 1_565 ?
N3 H5 O4 76.85(3) 9_555 9_565 ?
N3 H5 H5 63.93(4) 9_555 2_555 ?
N3 H5 H5 116.07(4) 9_555 2_565 ?
N3 H5 H5 63.93(4) 9_555 2_655 ?
N3 H5 H5 116.07(4) 9_555 2_665 ?
N3 H5 O4 180.00(8) 9_565 1_555 ?
N3 H5 O4 103.15(8) 9_565 1_565 ?
N3 H5 O4 76.85(3) 9_565 9_555 ?
N3 H5 H5 116.07(4) 9_565 2_555 ?
N3 H5 H5 63.93(4) 9_565 2_565 ?
N3 H5 H5 116.07(4) 9_565 2_655 ?
N3 H5 H5 63.93(4) 9_565 2_665 ?
O4 H5 O4 76.85(3) 1_555 1_565 ?
O4 H5 O4 103.15(8) 1_555 9_555 ?
O4 H5 O4 180.00(8) 1_555 9_565 ?
O4 H5 H5 63.93(4) 1_555 2_555 ?
O4 H5 H5 116.07(4) 1_555 2_565 ?
O4 H5 H5 63.93(4) 1_555 2_655 ?
O4 H5 H5 116.07(4) 1_555 2_665 ?
O4 H5 O4 180.00(8) 1_565 9_555 ?
O4 H5 O4 103.15(8) 1_565 9_565 ?
O4 H5 H5 116.07(4) 1_565 2_555 ?
O4 H5 H5 63.93(4) 1_565 2_565 ?
O4 H5 H5 116.07(4) 1_565 2_655 ?
O4 H5 H5 63.93(4) 1_565 2_665 ?
O4 H5 O4 76.85(3) 9_555 9_565 ?
O4 H5 H5 63.93(4) 9_555 2_555 ?
O4 H5 H5 116.07(4) 9_555 2_565 ?
O4 H5 H5 63.93(4) 9_555 2_655 ?
O4 H5 H5 116.07(4) 9_555 2_665 ?
O4 H5 H5 116.07(4) 9_565 2_555 ?
O4 H5 H5 63.93(4) 9_565 2_565 ?
O4 H5 H5 116.07(4) 9_565 2_655 ?
O4 H5 H5 63.93(4) 9_565 2_665 ?
H5 H5 H5 90.0000 2_555 2_565 ?
H5 H5 H5 90.0000 2_555 2_655 ?
H5 H5 H5 180.000 2_555 2_665 ?
H5 H5 H5 180.000 2_565 2_655 ?
H5 H5 H5 90.0000 2_565 2_665 ?
H5 H5 H5 90.0000 2_655 2_665 ?
####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2087811'
loop_
_audit_author_name
_audit_author_address
'Nicolas Zapp'
;Leipzig University
Germany
;
_audit_update_record             
;
2022-02-15 deposited with the CCDC.	2022-10-21 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_CRYSC01_1                   
;
PROBLEM: No recognised colour has been given for crystal colour.
RESPONSE: washed sample is dark-brown colored powder. 
;
_vrf_PLAT077_1                   
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check
RESPONSE: Due to refinement of anion ratios.
;
# Added during the CSD deposition process: Tuesday 15 February 2022 11:12 AM
# end Validation Reply Form


######################################################################################################################### 


# 
# these are obligatory to avoid Level A-C errors
#

_chemical_formula_sum            'D3.80 La4 Li2 N1.69 O2.31'
_chemical_formula_weight         637.78
_exptl_crystal_density_diffrn    
5.932 # calculated density of the phase in g cm-3
_diffrn_ambient_temperature      295 # T in K
_diffrn_radiation_wavelength     1.494 # lambda in angstrom
_diffrn_measurement_device_type  
# The make, model or name of the measurement device (goniometer) used.
;
   'HRPT'
;
_pd_proc_ls_prof_R_factor        0.0311 # R_p
_pd_proc_ls_prof_wR_factor       0.0400 # R_wp
_pd_proc_ls_prof_wR_expected     0.0227 # R_exp
_refine_ls_R_I_factor            0.0313 # R_I 
_refine_ls_goodness_of_fit_all   1.76 # sqrt(chi^2)
_refine_ls_shift/su_max          0.05 # convergency criteria
# needs to be <= 0.05
# FULLPROF: set eps = 0.05
# TOPAS: can be obtained using batch mode
#        add    "prm refinelsshift    = Get(refine_ls_shift_on_su_max);"


# FullProf writes them to the .cif-file
# Topas should use the values from sears1992 (V. F. Sears, Neutron News 1992, 3, 26-37) --- check manual! 
loop_
_atom_type_symbol
_atom_type_scat_length_neutron
_atom_type_scat_source
Li -0.19000 V.F._Sears_Neutron_News_3_26_(1992)
La 0.82400 V.F._Sears_Neutron_News_3_26_(1992)
N 0.93600 V.F._Sears_Neutron_News_3_26_(1992)
O 0.58030 V.F._Sears_Neutron_News_3_26_(1992)
D 0.66710 V.F._Sears_Neutron_News_3_26_(1992)

#
# these might contain useful information
# they do not cause check-cif errors
#

_pd_spec_mounting                
'vanadium container' # details of the container e.g. 
# 'vanadium container' 
# 'quartz capillary'
_pd_spec_shape                   cylinder # e.g
# 'cylinder' 
# 'flat_sheet'
# 'irregular'
_pd_spec_size_axial              
? # cylinder height (mm)     for flat samples see doc
_pd_spec_size_equat              
? # cylinder diameter (mm)   for flat samples see doc
_pd_spec_mount_mode              ? # e.g.
# 'transmission'        
# 'reflection'
_diffrn_source                   'spallation source' # e.g.
# 'nuclear reactor' 
# 'sealed X-ray tube'
# 'spallation source'
_diffrn_source_type              ? # e.g. beamline  / diffractometer
_diffrn_radiation_type           neutron # e.g. 
# 'neutron'
# 'Cu K\a'
# 'Cu K\a~1~'
_diffrn_radiation_monochromator  ? # e.g
# 'Ge 115' (D20 at take-off 120, 1.88 anstrom)
# 'Ge 111' (Cu Ka1 @ stoe / huber)
# 'Ge 220' (Mo Ka1 @ huber)
_pd_meas_scan_method             ? # options are 
# 'step'  step scan, 
# 'cont' continuous scan, 
# 'tof' time of flight, 
# 'disp' energy dispersive, 
# 'fixed' stationary detector
_diffrn_detector_type            ? # make or model of detector, e.g.
# Mythen 1K (@ stoe)
#
# measured diffraction pattern
#
_pd_meas_number_of_points        3220
_pd_meas_2theta_range_min        3.85000
_pd_meas_2theta_range_max        164.80000
_pd_meas_2theta_range_inc        0.05000 # inc = increment (step size)
#
# processed diffraction pattern
#
_pd_proc_2theta_range_min        3.85
_pd_proc_2theta_range_max        164.8
_pd_proc_2theta_range_inc        0.05
#_pd_proc_wavelength                    1.494

# The following items are used to identify the programs used.

_computing_structure_refinement  FullProf



#########################################################################################################################
#########################################################################################################################
#
#
# the remaining data can be obtained by FULLPROF or TOPAS
# 
# replace all
#
#########################################################################################################################
#########################################################################################################################


#
# CELL & SYMMETRY
#

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'I 4/m m m'
_symmetry_space_group_name_Hall  '-I 4 2'

loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
-y,x,z
-x,-y,z
y,-x,z
-x,y,z
y,x,z
x,-y,z
-y,-x,z
-x,-y,-z
y,-x,-z
x,y,-z
-y,x,-z
x,-y,-z
-y,-x,-z
-x,y,-z
y,x,-z
x+1/2,y+1/2,z+1/2
-y+1/2,x+1/2,z+1/2
-x+1/2,-y+1/2,z+1/2
y+1/2,-x+1/2,z+1/2
-x+1/2,y+1/2,z+1/2
y+1/2,x+1/2,z+1/2
x+1/2,-y+1/2,z+1/2
-y+1/2,-x+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
y+1/2,-x+1/2,-z+1/2
x+1/2,y+1/2,-z+1/2
-y+1/2,x+1/2,-z+1/2
x+1/2,-y+1/2,-z+1/2
-y+1/2,-x+1/2,-z+1/2
-x+1/2,y+1/2,-z+1/2
y+1/2,x+1/2,-z+1/2

_cell_length_a                   3.65603(4)
_cell_length_b                   3.65603(4)
_cell_length_c                   13.3557(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     178.520(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    
295 # T in K same as in _diffrn_ambient_temperature

#
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
#

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Li1 0.00000 0.00000 0.00000 0.0157(12) 1.000(14) Uiso Li
La2 0.00000 0.00000 0.35407(7) 0.0066(3) 1.000(14) Uiso La
N3 0.00000 0.00000 0.17291(7) 0.0079(4) 0.423(17) Uiso N
O4 0.00000 0.00000 0.17291(7) 0.0079(4) 0.577(17) Uiso O
D5 0.00000 0.50000 0.00000 0.0166(4) 0.949(7) Uiso D

#=============================================================================#
#                       MOLECULAR GEOMETRY                                    #
#=============================================================================#

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
Li1 N3 2.3093(9) 1_555 ?
Li1 N3 2.3093(9) 9_555 ?
Li1 O4 2.3093(9) 1_555 ?
Li1 O4 2.3093(9) 9_555 ?
Li1 D5 1.82801 1_545 ?
Li1 D5 1.82801 1_555 ?
Li1 D5 1.82801 2_555 ?
Li1 D5 1.82801 2_655 ?
La2 N3 2.4195(13) 1_555 ?
La2 N3 2.61020(18) 25_445 ?
La2 N3 2.61020(18) 25_455 ?
La2 N3 2.61020(18) 25_545 ?
La2 N3 2.61020(18) 25_555 ?
La2 O4 2.4195(13) 1_555 ?
La2 O4 2.61020(18) 25_445 ?
La2 O4 2.61020(18) 25_455 ?
La2 O4 2.61020(18) 25_545 ?
La2 O4 2.61020(18) 25_555 ?
La2 D5 2.6721(7) 17_445 ?
La2 D5 2.6721(7) 17_545 ?
La2 D5 2.6721(7) 18_545 ?
La2 D5 2.6721(7) 18_555 ?
N3 Li1 2.3093(9) 1_555 ?
N3 La2 2.4195(13) 1_555 ?
N3 La2 2.61020(18) 25_445 ?
N3 La2 2.61020(18) 25_455 ?
N3 La2 2.61020(18) 25_545 ?
N3 La2 2.61020(18) 25_555 ?
N3 D5 2.9453(7) 1_545 ?
N3 D5 2.9453(7) 1_555 ?
N3 D5 2.9453(7) 2_555 ?
N3 D5 2.9453(7) 2_655 ?
O4 Li1 2.3093(9) 1_555 ?
O4 La2 2.4195(13) 1_555 ?
O4 La2 2.61020(18) 25_445 ?
O4 La2 2.61020(18) 25_455 ?
O4 La2 2.61020(18) 25_545 ?
O4 La2 2.61020(18) 25_555 ?
O4 D5 2.9453(7) 1_545 ?
O4 D5 2.9453(7) 1_555 ?
O4 D5 2.9453(7) 2_555 ?
O4 D5 2.9453(7) 2_655 ?
D5 Li1 1.82801 1_555 ?
D5 Li1 1.82801 1_565 ?
D5 La2 2.6721(7) 17_454 ?
D5 La2 2.6721(7) 17_554 ?
D5 La2 2.6721(7) 25_455 ?
D5 La2 2.6721(7) 25_555 ?
D5 N3 2.9453(7) 1_555 ?
D5 N3 2.9453(7) 1_565 ?
D5 N3 2.9453(7) 9_555 ?
D5 N3 2.9453(7) 9_565 ?
D5 O4 2.9453(7) 1_555 ?
D5 O4 2.9453(7) 1_565 ?
D5 O4 2.9453(7) 9_555 ?
D5 O4 2.9453(7) 9_565 ?
D5 D5 2.58520 2_555 ?
D5 D5 2.58520 2_565 ?
D5 D5 2.58520 2_655 ?
D5 D5 2.58520 2_665 ?

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
N3 Li1 N3 180.00(7) 1_555 9_555 ?
N3 Li1 O4 180.00(7) 1_555 9_555 ?
N3 Li1 D5 90.00(4) 1_555 1_545 ?
N3 Li1 D5 90.00(4) 1_555 1_555 ?
N3 Li1 D5 90.00(4) 1_555 2_555 ?
N3 Li1 D5 90.00(4) 1_555 2_655 ?
N3 Li1 O4 180.00(7) 9_555 1_555 ?
N3 Li1 D5 90.00(4) 9_555 1_545 ?
N3 Li1 D5 90.00(4) 9_555 1_555 ?
N3 Li1 D5 90.00(4) 9_555 2_555 ?
N3 Li1 D5 90.00(4) 9_555 2_655 ?
O4 Li1 O4 180.00(7) 1_555 9_555 ?
O4 Li1 D5 90.00(4) 1_555 1_545 ?
O4 Li1 D5 90.00(4) 1_555 1_555 ?
O4 Li1 D5 90.00(4) 1_555 2_555 ?
O4 Li1 D5 90.00(4) 1_555 2_655 ?
O4 Li1 D5 90.00(4) 9_555 1_545 ?
O4 Li1 D5 90.00(4) 9_555 1_555 ?
O4 Li1 D5 90.00(4) 9_555 2_555 ?
O4 Li1 D5 90.00(4) 9_555 2_655 ?
D5 Li1 D5 180.000 1_545 1_555 ?
D5 Li1 D5 90.0000 1_545 2_555 ?
D5 Li1 D5 90.0000 1_545 2_655 ?
D5 Li1 D5 90.0000 1_555 2_555 ?
D5 Li1 D5 90.0000 1_555 2_655 ?
D5 Li1 D5 180.000 2_555 2_655 ?
N3 La2 N3 82.06(4) 1_555 25_445 ?
N3 La2 N3 82.06(4) 1_555 25_455 ?
N3 La2 N3 82.06(4) 1_555 25_545 ?
N3 La2 N3 82.06(4) 1_555 25_555 ?
N3 La2 O4 82.06(4) 1_555 25_445 ?
N3 La2 O4 82.06(4) 1_555 25_455 ?
N3 La2 O4 82.06(4) 1_555 25_545 ?
N3 La2 O4 82.06(4) 1_555 25_555 ?
N3 La2 D5 136.83(5) 1_555 17_445 ?
N3 La2 D5 136.83(5) 1_555 17_545 ?
N3 La2 D5 136.83(5) 1_555 18_545 ?
N3 La2 D5 136.83(5) 1_555 18_555 ?
N3 La2 N3 88.908(6) 25_445 25_455 ?
N3 La2 N3 88.908(6) 25_445 25_545 ?
N3 La2 N3 164.130(6) 25_445 25_555 ?
N3 La2 O4 82.06(4) 25_445 1_555 ?
N3 La2 O4 88.908(6) 25_445 25_455 ?
N3 La2 O4 88.908(6) 25_445 25_545 ?
N3 La2 O4 164.130(6) 25_445 25_555 ?
N3 La2 D5 67.76(2) 25_445 17_445 ?
N3 La2 D5 125.44(2) 25_445 17_545 ?
N3 La2 D5 67.76(2) 25_445 18_545 ?
N3 La2 D5 125.44(2) 25_445 18_555 ?
N3 La2 N3 164.130(6) 25_455 25_545 ?
N3 La2 N3 88.908(6) 25_455 25_555 ?
N3 La2 O4 82.06(4) 25_455 1_555 ?
N3 La2 O4 88.908(6) 25_455 25_445 ?
N3 La2 O4 164.130(6) 25_455 25_545 ?
N3 La2 O4 88.908(6) 25_455 25_555 ?
N3 La2 D5 67.76(2) 25_455 17_445 ?
N3 La2 D5 125.44(2) 25_455 17_545 ?
N3 La2 D5 125.44(2) 25_455 18_545 ?
N3 La2 D5 67.76(2) 25_455 18_555 ?
N3 La2 N3 88.908(6) 25_545 25_555 ?
N3 La2 O4 82.06(4) 25_545 1_555 ?
N3 La2 O4 88.908(6) 25_545 25_445 ?
N3 La2 O4 164.130(6) 25_545 25_455 ?
N3 La2 O4 88.908(6) 25_545 25_555 ?
N3 La2 D5 125.44(2) 25_545 17_445 ?
N3 La2 D5 67.76(2) 25_545 17_545 ?
N3 La2 D5 67.76(2) 25_545 18_545 ?
N3 La2 D5 125.44(2) 25_545 18_555 ?
N3 La2 O4 82.06(4) 25_555 1_555 ?
N3 La2 O4 164.130(6) 25_555 25_445 ?
N3 La2 O4 88.908(6) 25_555 25_455 ?
N3 La2 O4 88.908(6) 25_555 25_545 ?
N3 La2 D5 125.44(2) 25_555 17_445 ?
N3 La2 D5 67.76(2) 25_555 17_545 ?
N3 La2 D5 125.44(2) 25_555 18_545 ?
N3 La2 D5 67.76(2) 25_555 18_555 ?
O4 La2 O4 82.06(4) 1_555 25_445 ?
O4 La2 O4 82.06(4) 1_555 25_455 ?
O4 La2 O4 82.06(4) 1_555 25_545 ?
O4 La2 O4 82.06(4) 1_555 25_555 ?
O4 La2 D5 136.83(5) 1_555 17_445 ?
O4 La2 D5 136.83(5) 1_555 17_545 ?
O4 La2 D5 136.83(5) 1_555 18_545 ?
O4 La2 D5 136.83(5) 1_555 18_555 ?
O4 La2 O4 88.908(6) 25_445 25_455 ?
O4 La2 O4 88.908(6) 25_445 25_545 ?
O4 La2 O4 164.130(6) 25_445 25_555 ?
O4 La2 D5 67.76(2) 25_445 17_445 ?
O4 La2 D5 125.44(2) 25_445 17_545 ?
O4 La2 D5 67.76(2) 25_445 18_545 ?
O4 La2 D5 125.44(2) 25_445 18_555 ?
O4 La2 O4 164.130(6) 25_455 25_545 ?
O4 La2 O4 88.908(6) 25_455 25_555 ?
O4 La2 D5 67.76(2) 25_455 17_445 ?
O4 La2 D5 125.44(2) 25_455 17_545 ?
O4 La2 D5 125.44(2) 25_455 18_545 ?
O4 La2 D5 67.76(2) 25_455 18_555 ?
O4 La2 O4 88.908(6) 25_545 25_555 ?
O4 La2 D5 125.44(2) 25_545 17_445 ?
O4 La2 D5 67.76(2) 25_545 17_545 ?
O4 La2 D5 67.76(2) 25_545 18_545 ?
O4 La2 D5 125.44(2) 25_545 18_555 ?
O4 La2 D5 125.44(2) 25_555 17_445 ?
O4 La2 D5 67.76(2) 25_555 17_545 ?
O4 La2 D5 125.44(2) 25_555 18_545 ?
O4 La2 D5 67.76(2) 25_555 18_555 ?
D5 La2 D5 86.33(2) 17_445 17_545 ?
D5 La2 D5 57.86(2) 17_445 18_545 ?
D5 La2 D5 57.86(2) 17_445 18_555 ?
D5 La2 D5 57.86(2) 17_545 18_545 ?
D5 La2 D5 57.86(2) 17_545 18_555 ?
D5 La2 D5 86.33(2) 18_545 18_555 ?
Li1 N3 La2 180.00(3) 1_555 1_555 ?
Li1 N3 La2 82.06(3) 1_555 25_445 ?
Li1 N3 La2 82.06(3) 1_555 25_455 ?
Li1 N3 La2 82.06(3) 1_555 25_545 ?
Li1 N3 La2 82.06(3) 1_555 25_555 ?
La2 N3 La2 97.94(5) 1_555 25_445 ?
La2 N3 La2 97.94(5) 1_555 25_455 ?
La2 N3 La2 97.94(5) 1_555 25_545 ?
La2 N3 La2 97.94(5) 1_555 25_555 ?
La2 N3 D5 141.64(5) 1_555 1_545 ?
La2 N3 D5 141.64(5) 1_555 1_555 ?
La2 N3 D5 141.64(5) 1_555 2_555 ?
La2 N3 D5 141.64(5) 1_555 2_655 ?
La2 N3 La2 88.908(6) 25_445 25_455 ?
La2 N3 La2 88.908(6) 25_445 25_545 ?
La2 N3 La2 164.130(6) 25_445 25_555 ?
La2 N3 D5 57.12(2) 25_445 1_545 ?
La2 N3 D5 109.05(2) 25_445 1_555 ?
La2 N3 D5 57.12(2) 25_445 2_555 ?
La2 N3 D5 109.05(2) 25_445 2_655 ?
La2 N3 La2 164.130(6) 25_455 25_545 ?
La2 N3 La2 88.908(6) 25_455 25_555 ?
La2 N3 D5 109.05(2) 25_455 1_545 ?
La2 N3 D5 57.12(2) 25_455 1_555 ?
La2 N3 D5 57.12(2) 25_455 2_555 ?
La2 N3 D5 109.05(2) 25_455 2_655 ?
La2 N3 La2 88.908(6) 25_545 25_555 ?
La2 N3 D5 57.12(2) 25_545 1_545 ?
La2 N3 D5 109.05(2) 25_545 1_555 ?
La2 N3 D5 109.05(2) 25_545 2_555 ?
La2 N3 D5 57.12(2) 25_545 2_655 ?
La2 N3 D5 109.05(2) 25_555 1_545 ?
La2 N3 D5 57.12(2) 25_555 1_555 ?
La2 N3 D5 109.05(2) 25_555 2_555 ?
La2 N3 D5 57.12(2) 25_555 2_655 ?
D5 N3 D5 76.73(2) 1_545 1_555 ?
D5 N3 D5 52.06(2) 1_545 2_555 ?
D5 N3 D5 52.06(2) 1_545 2_655 ?
D5 N3 D5 52.06(2) 1_555 2_555 ?
D5 N3 D5 52.06(2) 1_555 2_655 ?
D5 N3 D5 76.73(2) 2_555 2_655 ?
Li1 O4 La2 180.00(3) 1_555 1_555 ?
Li1 O4 La2 82.06(3) 1_555 25_445 ?
Li1 O4 La2 82.06(3) 1_555 25_455 ?
Li1 O4 La2 82.06(3) 1_555 25_545 ?
Li1 O4 La2 82.06(3) 1_555 25_555 ?
La2 O4 La2 97.94(5) 1_555 25_445 ?
La2 O4 La2 97.94(5) 1_555 25_455 ?
La2 O4 La2 97.94(5) 1_555 25_545 ?
La2 O4 La2 97.94(5) 1_555 25_555 ?
La2 O4 D5 141.64(5) 1_555 1_545 ?
La2 O4 D5 141.64(5) 1_555 1_555 ?
La2 O4 D5 141.64(5) 1_555 2_555 ?
La2 O4 D5 141.64(5) 1_555 2_655 ?
La2 O4 La2 88.908(6) 25_445 25_455 ?
La2 O4 La2 88.908(6) 25_445 25_545 ?
La2 O4 La2 164.130(6) 25_445 25_555 ?
La2 O4 D5 57.12(2) 25_445 1_545 ?
La2 O4 D5 109.05(2) 25_445 1_555 ?
La2 O4 D5 57.12(2) 25_445 2_555 ?
La2 O4 D5 109.05(2) 25_445 2_655 ?
La2 O4 La2 164.130(6) 25_455 25_545 ?
La2 O4 La2 88.908(6) 25_455 25_555 ?
La2 O4 D5 109.05(2) 25_455 1_545 ?
La2 O4 D5 57.12(2) 25_455 1_555 ?
La2 O4 D5 57.12(2) 25_455 2_555 ?
La2 O4 D5 109.05(2) 25_455 2_655 ?
La2 O4 La2 88.908(6) 25_545 25_555 ?
La2 O4 D5 57.12(2) 25_545 1_545 ?
La2 O4 D5 109.05(2) 25_545 1_555 ?
La2 O4 D5 109.05(2) 25_545 2_555 ?
La2 O4 D5 57.12(2) 25_545 2_655 ?
La2 O4 D5 109.05(2) 25_555 1_545 ?
La2 O4 D5 57.12(2) 25_555 1_555 ?
La2 O4 D5 109.05(2) 25_555 2_555 ?
La2 O4 D5 57.12(2) 25_555 2_655 ?
D5 O4 D5 76.73(2) 1_545 1_555 ?
D5 O4 D5 52.06(2) 1_545 2_555 ?
D5 O4 D5 52.06(2) 1_545 2_655 ?
D5 O4 D5 52.06(2) 1_555 2_555 ?
D5 O4 D5 52.06(2) 1_555 2_655 ?
D5 O4 D5 76.73(2) 2_555 2_655 ?
Li1 D5 Li1 180.000 1_555 1_565 ?
Li1 D5 La2 90.00(3) 1_555 17_454 ?
Li1 D5 La2 90.00(3) 1_555 17_554 ?
Li1 D5 La2 90.00(3) 1_555 25_455 ?
Li1 D5 La2 90.00(3) 1_555 25_555 ?
Li1 D5 N3 51.64(3) 1_555 1_555 ?
Li1 D5 N3 128.36(3) 1_555 1_565 ?
Li1 D5 N3 51.64(3) 1_555 9_555 ?
Li1 D5 N3 128.36(3) 1_555 9_565 ?
Li1 D5 O4 51.64(3) 1_555 1_555 ?
Li1 D5 O4 128.36(3) 1_555 1_565 ?
Li1 D5 O4 51.64(3) 1_555 9_555 ?
Li1 D5 O4 128.36(3) 1_555 9_565 ?
Li1 D5 D5 135.000 1_555 2_565 ?
Li1 D5 D5 135.000 1_555 2_665 ?
Li1 D5 La2 90.00(3) 1_565 17_454 ?
Li1 D5 La2 90.00(3) 1_565 17_554 ?
Li1 D5 La2 90.00(3) 1_565 25_455 ?
Li1 D5 La2 90.00(3) 1_565 25_555 ?
Li1 D5 N3 128.36(3) 1_565 1_555 ?
Li1 D5 N3 51.64(3) 1_565 1_565 ?
Li1 D5 N3 128.36(3) 1_565 9_555 ?
Li1 D5 N3 51.64(3) 1_565 9_565 ?
Li1 D5 O4 128.36(3) 1_565 1_555 ?
Li1 D5 O4 51.64(3) 1_565 1_565 ?
Li1 D5 O4 128.36(3) 1_565 9_555 ?
Li1 D5 O4 51.64(3) 1_565 9_565 ?
Li1 D5 D5 135.000 1_565 2_555 ?
Li1 D5 D5 135.000 1_565 2_655 ?
La2 D5 La2 86.33(2) 17_454 17_554 ?
La2 D5 La2 93.67(5) 17_454 25_455 ?
La2 D5 La2 180.00(5) 17_454 25_555 ?
La2 D5 N3 124.88(5) 17_454 1_555 ?
La2 D5 N3 124.88(5) 17_454 1_565 ?
La2 D5 N3 55.12(2) 17_454 9_555 ?
La2 D5 N3 55.12(2) 17_454 9_565 ?
La2 D5 O4 124.88(5) 17_454 1_555 ?
La2 D5 O4 124.88(5) 17_454 1_565 ?
La2 D5 O4 55.12(2) 17_454 9_555 ?
La2 D5 O4 55.12(2) 17_454 9_565 ?
La2 D5 D5 61.07(2) 17_454 2_555 ?
La2 D5 D5 61.07(2) 17_454 2_565 ?
La2 D5 D5 118.93(2) 17_454 2_655 ?
La2 D5 D5 118.93(2) 17_454 2_665 ?
La2 D5 La2 180.00(5) 17_554 25_455 ?
La2 D5 La2 93.67(5) 17_554 25_555 ?
La2 D5 N3 124.88(5) 17_554 1_555 ?
La2 D5 N3 124.88(5) 17_554 1_565 ?
La2 D5 N3 55.12(2) 17_554 9_555 ?
La2 D5 N3 55.12(2) 17_554 9_565 ?
La2 D5 O4 124.88(5) 17_554 1_555 ?
La2 D5 O4 124.88(5) 17_554 1_565 ?
La2 D5 O4 55.12(2) 17_554 9_555 ?
La2 D5 O4 55.12(2) 17_554 9_565 ?
La2 D5 D5 118.93(2) 17_554 2_555 ?
La2 D5 D5 118.93(2) 17_554 2_565 ?
La2 D5 D5 61.07(2) 17_554 2_655 ?
La2 D5 D5 61.07(2) 17_554 2_665 ?
La2 D5 La2 86.33(2) 25_455 25_555 ?
La2 D5 N3 55.12(2) 25_455 1_555 ?
La2 D5 N3 55.12(2) 25_455 1_565 ?
La2 D5 N3 124.88(5) 25_455 9_555 ?
La2 D5 N3 124.88(5) 25_455 9_565 ?
La2 D5 O4 55.12(2) 25_455 1_555 ?
La2 D5 O4 55.12(2) 25_455 1_565 ?
La2 D5 O4 124.88(5) 25_455 9_555 ?
La2 D5 O4 124.88(5) 25_455 9_565 ?
La2 D5 D5 61.07(2) 25_455 2_555 ?
La2 D5 D5 61.07(2) 25_455 2_565 ?
La2 D5 D5 118.93(2) 25_455 2_655 ?
La2 D5 D5 118.93(2) 25_455 2_665 ?
La2 D5 N3 55.12(2) 25_555 1_555 ?
La2 D5 N3 55.12(2) 25_555 1_565 ?
La2 D5 N3 124.88(5) 25_555 9_555 ?
La2 D5 N3 124.88(5) 25_555 9_565 ?
La2 D5 O4 55.12(2) 25_555 1_555 ?
La2 D5 O4 55.12(2) 25_555 1_565 ?
La2 D5 O4 124.88(5) 25_555 9_555 ?
La2 D5 O4 124.88(5) 25_555 9_565 ?
La2 D5 D5 118.93(2) 25_555 2_555 ?
La2 D5 D5 118.93(2) 25_555 2_565 ?
La2 D5 D5 61.07(2) 25_555 2_655 ?
La2 D5 D5 61.07(2) 25_555 2_665 ?
N3 D5 N3 76.73(2) 1_555 1_565 ?
N3 D5 N3 103.27(5) 1_555 9_555 ?
N3 D5 N3 180.00(5) 1_555 9_565 ?
N3 D5 O4 76.73(2) 1_555 1_565 ?
N3 D5 O4 103.27(5) 1_555 9_555 ?
N3 D5 O4 180.00(5) 1_555 9_565 ?
N3 D5 D5 63.97(2) 1_555 2_555 ?
N3 D5 D5 116.03(2) 1_555 2_565 ?
N3 D5 D5 63.97(2) 1_555 2_655 ?
N3 D5 D5 116.03(2) 1_555 2_665 ?
N3 D5 N3 180.00(5) 1_565 9_555 ?
N3 D5 N3 103.27(5) 1_565 9_565 ?
N3 D5 O4 76.73(2) 1_565 1_555 ?
N3 D5 O4 180.00(5) 1_565 9_555 ?
N3 D5 O4 103.27(5) 1_565 9_565 ?
N3 D5 D5 116.03(2) 1_565 2_555 ?
N3 D5 D5 63.97(2) 1_565 2_565 ?
N3 D5 D5 116.03(2) 1_565 2_655 ?
N3 D5 D5 63.97(2) 1_565 2_665 ?
N3 D5 N3 76.73(2) 9_555 9_565 ?
N3 D5 O4 103.27(5) 9_555 1_555 ?
N3 D5 O4 180.00(5) 9_555 1_565 ?
N3 D5 O4 76.73(2) 9_555 9_565 ?
N3 D5 D5 63.97(2) 9_555 2_555 ?
N3 D5 D5 116.03(2) 9_555 2_565 ?
N3 D5 D5 63.97(2) 9_555 2_655 ?
N3 D5 D5 116.03(2) 9_555 2_665 ?
N3 D5 O4 180.00(5) 9_565 1_555 ?
N3 D5 O4 103.27(5) 9_565 1_565 ?
N3 D5 O4 76.73(2) 9_565 9_555 ?
N3 D5 D5 116.03(2) 9_565 2_555 ?
N3 D5 D5 63.97(2) 9_565 2_565 ?
N3 D5 D5 116.03(2) 9_565 2_655 ?
N3 D5 D5 63.97(2) 9_565 2_665 ?
O4 D5 O4 76.73(2) 1_555 1_565 ?
O4 D5 O4 103.27(5) 1_555 9_555 ?
O4 D5 O4 180.00(5) 1_555 9_565 ?
O4 D5 D5 63.97(2) 1_555 2_555 ?
O4 D5 D5 116.03(2) 1_555 2_565 ?
O4 D5 D5 63.97(2) 1_555 2_655 ?
O4 D5 D5 116.03(2) 1_555 2_665 ?
O4 D5 O4 180.00(5) 1_565 9_555 ?
O4 D5 O4 103.27(5) 1_565 9_565 ?
O4 D5 D5 116.03(2) 1_565 2_555 ?
O4 D5 D5 63.97(2) 1_565 2_565 ?
O4 D5 D5 116.03(2) 1_565 2_655 ?
O4 D5 D5 63.97(2) 1_565 2_665 ?
O4 D5 O4 76.73(2) 9_555 9_565 ?
O4 D5 D5 63.97(2) 9_555 2_555 ?
O4 D5 D5 116.03(2) 9_555 2_565 ?
O4 D5 D5 63.97(2) 9_555 2_655 ?
O4 D5 D5 116.03(2) 9_555 2_665 ?
O4 D5 D5 116.03(2) 9_565 2_555 ?
O4 D5 D5 63.97(2) 9_565 2_565 ?
O4 D5 D5 116.03(2) 9_565 2_655 ?
O4 D5 D5 63.97(2) 9_565 2_665 ?
D5 D5 D5 90.0000 2_555 2_565 ?
D5 D5 D5 90.0000 2_555 2_655 ?
D5 D5 D5 180.000 2_555 2_665 ?
D5 D5 D5 180.000 2_565 2_655 ?
D5 D5 D5 90.0000 2_565 2_665 ?
D5 D5 D5 90.0000 2_655 2_665 ?
