# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_NaN5_53GPa
_database_code_depnum_ccdc_archive 'CCDC 2051780'
loop_
_audit_author_name
_audit_author_address
'Maxim Bykov'
;Geophysical Laboratory, Carnegie Institution of Washington
United States of America
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_NaN5_53GPa          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.434 Why?
RESPONSE: high-pressure data collected in a diamond anvil cell
;
_vrf_PLAT911_NaN5_53GPa          
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         56 Report
RESPONSE: high-pressure data collected in a diamond anvil cell
;
# Added during the CSD deposition process: Friday 26 March 2021 03:53 PM
# end Validation Reply Form

_audit_creation_date             2020-06-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        'sodium pentazolate'
_chemical_formula_moiety         '0.5(N10 Na2)'
_chemical_formula_sum            'N5 Na'
_chemical_formula_weight         93.04
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Na N5'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N -0.0011 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0019 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_H-M_alt        'P m n 21'
_space_group_name_Hall           'P 2ac -2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, z+1/2'
'-x, y, z'

_cell_length_a                   5.455(6)
_cell_length_b                   2.836(12)
_cell_length_c                   5.662(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     87.6(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    99
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.8720
_cell_measurement_theta_min      3.1070
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   1.000
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.75a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_modifier   colourless
_exptl_crystal_density_diffrn    3.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             92
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.002
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.434
_diffrn_reflns_Laue_measured_fraction_max 0.353
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            169
_diffrn_reflns_point_group_measured_fraction_full 0.343
_diffrn_reflns_point_group_measured_fraction_max 0.244
_diffrn_reflns_theta_full        10.202
_diffrn_reflns_theta_max         15.179
_diffrn_reflns_theta_min         2.153
_diffrn_ambient_temperature      293
_diffrn_ambient_pressure         52900000
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Flat Panel'
_diffrn_measured_fraction_theta_full 0.434
_diffrn_measured_fraction_theta_max 0.353
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  29.00   0.50    1.00    --    0.00   0.00   0.00   88
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  '13IDD @ APS'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0929263000
_diffrn_orient_matrix_UB_12      0.0227421000
_diffrn_orient_matrix_UB_13      -0.0092098000
_diffrn_orient_matrix_UB_21      -0.0051752000
_diffrn_orient_matrix_UB_22      0.0138227000
_diffrn_orient_matrix_UB_23      0.0521633000
_diffrn_orient_matrix_UB_31      0.0493244000
_diffrn_orient_matrix_UB_32      0.0441628000
_diffrn_orient_matrix_UB_33      -0.0108629000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.29521
_diffrn_source                   synchrotron
_diffrn_source_type              'APS, Argonne National Laboratory'
_reflns_Friedel_coverage         0.291
_reflns_Friedel_fraction_full    0.228
_reflns_Friedel_fraction_max     0.119
_reflns_number_gt                130
_reflns_number_total             133
_reflns_odcompleteness_completeness 36.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     15.18
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.75a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 
;
 Flack x determined using 28 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -2.2(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         133
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.229
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0897P)²+0.1041P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1465
_refine_ls_wR_factor_ref         0.1477
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na1 Na 0.0000 -0.418(2) -0.4527(4) 0.0103(13) Uani 1 2 d S T P . .
N1 N -0.5000 -1.027(4) -0.6371(12) 0.0103(10) Uiso 1 2 d S T P . .
N2 N -0.3090(6) -0.889(3) -0.5185(8) 0.0099(9) Uiso 1 1 d . . . . .
N3 N -0.3817(6) -0.663(3) -0.3345(7) 0.0103(9) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na1 N1 2.380(11) 2_435 ?
Na1 N1 2.189(9) 2_445 ?
Na1 N2 2.288(9) 4_565 ?
Na1 N2 2.288(9) 1_565 ?
Na1 N2 2.182(8) . ?
Na1 N2 2.182(8) 4 ?
Na1 N3 2.295(5) 4 ?
Na1 N3 2.268(6) 3_544 ?
Na1 N3 2.295(5) . ?
Na1 N3 2.268(6) 2_444 ?
N1 Na1 2.380(11) 2_434 ?
N1 Na1 2.189(9) 2_444 ?
N1 N2 1.301(7) . ?
N1 N2 1.301(7) 4_455 ?
N2 Na1 2.288(9) 1_545 ?
N2 Na1 2.809(6) 2_444 ?
N2 N3 1.286(8) . ?
N3 Na1 2.268(6) 2_445 ?
N3 N3 1.290(7) 4_455 ?

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
N1 Na1 N1 76.6(3) 2_445 2_435 ?
N1 Na1 N2 26.66(19) 2_445 3_545 ?
N1 Na1 N2 63.1(3) 2_435 3_545 ?
N1 Na1 N2 75.7(3) 2_445 1_565 ?
N1 Na1 N2 63.1(3) 2_435 2_445 ?
N1 Na1 N2 75.7(3) 2_445 4_565 ?
N1 Na1 N2 26.66(19) 2_445 2_445 ?
N1 Na1 N3 136.0(4) 2_445 2_444 ?
N1 Na1 N3 86.4(2) 2_445 4 ?
N1 Na1 N3 86.4(2) 2_445 . ?
N1 Na1 N3 136.0(4) 2_445 3_544 ?
N2 Na1 N1 119.5(2) . 2_445 ?
N2 Na1 N1 74.0(3) . 2_435 ?
N2 Na1 N1 119.5(2) 4 2_445 ?
N2 Na1 N1 123.8(2) 4_565 2_435 ?
N2 Na1 N1 123.8(2) 1_565 2_435 ?
N2 Na1 N1 74.0(3) 4 2_435 ?
N2 Na1 N2 70.46(15) 1_565 2_445 ?
N2 Na1 N2 160.5(3) . 4_565 ?
N2 Na1 N2 128.8(2) . 3_545 ?
N2 Na1 N2 70.46(15) 4_565 3_545 ?
N2 Na1 N2 94.9(5) 4_565 1_565 ?
N2 Na1 N2 78.7(3) 4 4_565 ?
N2 Na1 N2 102.2(2) 1_565 3_545 ?
N2 Na1 N2 102.2(2) 4_565 2_445 ?
N2 Na1 N2 128.8(2) 4 2_445 ?
N2 Na1 N2 78.7(3) . 1_565 ?
N2 Na1 N2 101.2(5) . 4 ?
N2 Na1 N2 93.0(2) 4 3_545 ?
N2 Na1 N2 43.56(17) 3_545 2_445 ?
N2 Na1 N2 160.5(3) 4 1_565 ?
N2 Na1 N2 93.0(2) . 2_445 ?
N2 Na1 N3 124.5(5) 4 . ?
N2 Na1 N3 33.3(2) . . ?
N2 Na1 N3 124.5(5) . 4 ?
N2 Na1 N3 33.3(2) 4 4 ?
N2 Na1 N3 65.0(3) 4_565 4 ?
N2 Na1 N3 65.0(3) 1_565 . ?
N2 Na1 N3 71.3(2) 4 3_544 ?
N2 Na1 N3 96.8(2) . 3_544 ?
N2 Na1 N3 96.8(2) 4 2_444 ?
N2 Na1 N3 156.1(4) 4_565 . ?
N2 Na1 N3 156.1(4) 1_565 4 ?
N2 Na1 N3 71.3(2) . 2_444 ?
N3 Na1 N1 65.3(2) 4 2_435 ?
N3 Na1 N1 65.3(2) . 2_435 ?
N3 Na1 N1 141.5(3) 3_544 2_435 ?
N3 Na1 N1 141.5(3) 2_444 2_435 ?
N3 Na1 N2 100.11(18) . 3_545 ?
N3 Na1 N2 134.2(2) 2_444 2_445 ?
N3 Na1 N2 64.4(2) 2_444 1_565 ?
N3 Na1 N2 155.3(3) 2_444 3_545 ?
N3 Na1 N2 89.3(2) 2_444 4_565 ?
N3 Na1 N2 60.1(2) 4 3_545 ?
N3 Na1 N2 100.11(18) 4 2_445 ?
N3 Na1 N2 60.1(2) . 2_445 ?
N3 Na1 N2 155.3(3) 3_544 2_445 ?
N3 Na1 N2 134.2(2) 3_544 3_545 ?
N3 Na1 N2 89.3(2) 3_544 1_565 ?
N3 Na1 N2 64.4(2) 3_544 4_565 ?
N3 Na1 N3 92.90(14) 3_544 4 ?
N3 Na1 N3 124.53(19) 3_544 . ?
N3 Na1 N3 33.05(18) 2_444 3_544 ?
N3 Na1 N3 124.53(19) 2_444 4 ?
N3 Na1 N3 130.3(4) . 4 ?
N3 Na1 N3 92.90(14) 2_444 . ?
Na1 N1 Na1 76.6(3) 2_444 2_434 ?
N2 N1 Na1 126.0(4) . 2_434 ?
N2 N1 Na1 126.0(4) 4_455 2_434 ?
N2 N1 Na1 104.3(6) . 2_444 ?
N2 N1 Na1 104.3(6) 4_455 2_444 ?
N2 N1 N2 106.5(7) 4_455 . ?
Na1 N2 Na1 104.3(3) . 2_444 ?
Na1 N2 Na1 128.3(2) 1_545 2_444 ?
Na1 N2 Na1 78.7(3) . 1_545 ?
N1 N2 Na1 153.1(6) . . ?
N1 N2 Na1 49.0(4) . 2_444 ?
N1 N2 Na1 118.4(7) . 1_545 ?
N3 N2 Na1 115.0(4) . 1_545 ?
N3 N2 Na1 78.2(4) . . ?
N3 N2 Na1 116.1(4) . 2_444 ?
N3 N2 N1 108.8(4) . . ?
Na1 N3 Na1 120.3(2) 2_445 . ?
N2 N3 Na1 68.5(3) . . ?
N2 N3 Na1 155.6(6) . 2_445 ?
N2 N3 N3 108.0(2) . 4_455 ?
N3 N3 Na1 155.2(2) 4_455 . ?
N3 N3 Na1 73.47(9) 4_455 2_445 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.472
_oxdiff_exptl_absorpt_empirical_full_min 0.623

####################################################################### 
# 
# 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_nan7_53GPa
_database_code_depnum_ccdc_archive 'CCDC 2051781'
loop_
_audit_author_name
_audit_author_address
'Maxim Bykov'
;Geophysical Laboratory, Carnegie Institution of Washington
United States of America
;
_audit_update_record             
;
2021-03-26 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_nan7_53GPa          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.444 Why?
RESPONSE: high-pressure data collected in a diamond anvil cell
;
_vrf_PLAT911_nan7_53GPa          
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        987 Report
RESPONSE: high-pressure data collected in a diamond anvil cell
;
# Added during the CSD deposition process: Friday 26 March 2021 03:56 PM
# end Validation Reply Form

_audit_creation_date             2020-07-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '(N5 Na), (N2)'
_chemical_formula_sum            'N7 Na'
_chemical_formula_weight         121.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Na n7'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N -0.0011 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0019 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.321(3)
_cell_length_b                   8.672(3)
_cell_length_c                   11.0409(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.70(2)
_cell_angle_gamma                90
_cell_volume                     987.8(5)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    427
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.8550
_cell_measurement_theta_min      1.9630
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   1.000
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.57a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    3.256
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.002
_exptl_crystal_size_mid          0.002
_exptl_crystal_size_min          0.002
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_Laue_measured_fraction_full 0.444
_diffrn_reflns_Laue_measured_fraction_max 0.249
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2419
_diffrn_reflns_point_group_measured_fraction_full 0.444
_diffrn_reflns_point_group_measured_fraction_max 0.249
_diffrn_reflns_theta_full        10.202
_diffrn_reflns_theta_max         15.306
_diffrn_reflns_theta_min         1.817
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         52900000
_diffrn_detector                 'Pilatus 1M CdTe'
_diffrn_detector_area_resol_mean 5.8
_diffrn_detector_type            'pixel detector'
_diffrn_measured_fraction_theta_full 0.444
_diffrn_measured_fraction_theta_max 0.249
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  30.00   0.50    1.00    --    0.00   0.00   0.00  124
;
_diffrn_measurement_device       'GSECARS @ APS'
_diffrn_measurement_device_type  'Pilatus 1M CdTe'
_diffrn_measurement_method       /w
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0190294000
_diffrn_orient_matrix_UB_12      -0.0259640000
_diffrn_orient_matrix_UB_13      0.0006928000
_diffrn_orient_matrix_UB_21      -0.0136462000
_diffrn_orient_matrix_UB_22      0.0157337000
_diffrn_orient_matrix_UB_23      0.0193958000
_diffrn_orient_matrix_UB_31      -0.0165478000
_diffrn_orient_matrix_UB_32      0.0157504000
_diffrn_orient_matrix_UB_33      -0.0181606000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.29521
_diffrn_source                   synchrotron
_diffrn_source_type              'APS, Argonne National Laboratory'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                811
_reflns_number_total             1474
_reflns_odcompleteness_completeness 24.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     15.31
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.57a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1474
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1308
_refine_ls_R_factor_gt           0.0721
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1252P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.2159
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained planarity
 N33B, N32B, N34B, N35B, N31B
 with sigma of 0.1
 N33A, N34A, N35A, N32A, N31A
 with sigma of 0.1
 N14A, N15A, N11A, N13A, N12A
 with sigma of 0.1
 N11B, N14B, N15B, N13B, N12B
 with sigma of 0.1
2. Uiso/Uaniso restraints and constraints
Uanis(N32B) = Uanis(N31B) = Uanis(N35B) = Uanis(N34B) = Uanis(N33B)
Uanis(N34A) = Uanis(N31A) = Uanis(N35A) = Uanis(N32A) = Uanis(N33A)
Uanis(N14B) = Uanis(N13B) = Uanis(N12B) = Uanis(N11B) = Uanis(N15B)
Uanis(N13A) = Uanis(N12A) = Uanis(N11A) = Uanis(N15A) = Uanis(N14A)
Uanis(N11) = Uanis(N12)
Uanis(N22) = Uanis(N21)
Uanis(N31) = Uanis(N32)
Uanis(N62) = Uanis(N61)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N12A N 0.0185(6) 0.1237(7) 0.3483(5) 0.0185(5) Uani 1 1 d . . . . .
N11A N 0.0236(6) 0.1875(8) 0.2426(4) 0.0185(5) Uani 1 1 d . . . . .
N15A N 0.0270(6) 0.3372(8) 0.2561(4) 0.0185(5) Uani 1 1 d . . . . .
N14A N 0.0224(6) 0.3670(7) 0.3692(5) 0.0185(5) Uani 1 1 d . . . . .
N13A N 0.0205(6) 0.2367(7) 0.4266(4) 0.0185(5) Uani 1 1 d . . . . .
N15B N 0.4800(6) 0.3344(8) 0.2588(4) 0.0190(5) Uani 1 1 d . . . . .
N14B N 0.4769(6) 0.3694(7) 0.3718(5) 0.0190(5) Uani 1 1 d . . . . .
N13B N 0.4815(6) 0.2425(7) 0.4327(5) 0.0190(5) Uani 1 1 d . . . . .
N12B N 0.4878(6) 0.1271(7) 0.3573(5) 0.0190(5) Uani 1 1 d . . . . .
N11B N 0.4846(6) 0.1829(8) 0.2494(4) 0.0190(5) Uani 1 1 d . . . . .
N35A N 0.3555(6) 0.4128(7) 0.5741(4) 0.0157(6) Uani 1 1 d . . . . .
N34A N 0.2556(6) 0.4936(7) 0.5356(4) 0.0157(6) Uani 1 1 d . . . . .
N33A N 0.1522(6) 0.4212(7) 0.5683(4) 0.0157(6) Uani 1 1 d . . . . .
N32A N 0.1878(6) 0.2975(8) 0.6219(4) 0.0157(6) Uani 1 1 d . . . . .
N31A N 0.3119(6) 0.2927(7) 0.6265(4) 0.0157(6) Uani 1 1 d . . . . .
N35B N 0.3475(6) 0.4351(8) 0.0231(4) 0.0214(6) Uani 1 1 d . . . . .
N34B N 0.2377(6) 0.5056(9) 0.0071(5) 0.0214(6) Uani 1 1 d . . . . .
N33B N 0.1492(6) 0.4134(8) 0.0486(4) 0.0214(6) Uani 1 1 d . . . . .
N32B N 0.2047(6) 0.2937(8) 0.0902(4) 0.0214(6) Uani 1 1 d . . . . .
N31B N 0.3264(6) 0.3094(9) 0.0754(4) 0.0214(6) Uani 1 1 d . . . . .
N11 N 0.6987(6) 0.2579(8) 0.3634(5) 0.0218(10) Uani 1 1 d . . . . .
N12 N 0.8013(6) 0.2505(8) 0.3479(4) 0.0218(10) Uani 1 1 d . . . . .
N21 N 0.2832(6) 0.0349(8) 0.1888(5) 0.0199(10) Uani 1 1 d . . . . .
N22 N 0.2217(6) 0.0014(8) 0.2583(5) 0.0199(10) Uani 1 1 d . . . . .
N31 N 0.2502(5) 0.2541(7) 0.4083(5) 0.0160(8) Uani 1 1 d . . . . .
N32 N 0.2540(5) 0.2535(7) 0.3135(5) 0.0160(8) Uani 1 1 d . . . . .
N61 N 0.3050(6) 0.0194(8) 0.7253(4) 0.0197(9) Uani 1 1 d . . . . .
N62 N 0.1978(6) 0.0216(8) 0.7233(4) 0.0197(9) Uani 1 1 d . . . . .
Na1A Na 0.0783(3) 0.0964(3) 0.0666(2) 0.0158(6) Uani 1 1 d . . . . .
Na1B Na 0.4362(3) 0.0989(3) 0.0631(2) 0.0169(6) Uani 1 1 d . . . . .
Na2A Na 0.4412(3) 0.0984(3) 0.5856(2) 0.0159(6) Uani 1 1 d . . . . .
Na2B Na 0.0525(3) 0.1008(3) 0.58869(19) 0.0155(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N12A N11A 1.294(7) . ?
N12A N13A 1.306(8) . ?
N12A Na2B 2.200(7) 3_556 ?
N12A Na2B 2.674(6) . ?
N11A N15A 1.308(9) . ?
N11A Na1A 2.187(6) . ?
N11A Na2A 2.663(7) 4_565 ?
N15A N14A 1.277(7) . ?
N15A Na1A 3.014(6) . ?
N15A Na1B 3.039(6) 2 ?
N15A Na2A 2.131(6) 4_565 ?
N14A N13A 1.296(8) . ?
N14A Na1B 2.361(6) 4_566 ?
N14A Na1B 2.183(7) 2 ?
N13A Na1B 2.267(6) 4_566 ?
N13A Na2B 3.026(7) 3_556 ?
N13A Na2B 2.160(6) . ?
N15B N14B 1.286(7) . ?
N15B N11B 1.319(9) . ?
N15B Na1A 3.052(6) 2 ?
N15B Na1B 2.997(6) . ?
N15B Na2B 2.118(5) 4_665 ?
N14B N13B 1.291(8) . ?
N14B Na1A 2.164(7) 2 ?
N14B Na1A 2.382(6) 4_666 ?
N13B N12B 1.305(8) . ?
N13B Na1A 2.246(7) 4_666 ?
N13B Na2A 2.151(6) . ?
N12B N11B 1.286(7) . ?
N12B Na2A 2.175(7) 3_656 ?
N12B Na2A 2.592(6) . ?
N11B Na1B 2.225(6) . ?
N11B Na2B 2.689(6) 4_665 ?
N35A N34A 1.308(8) . ?
N35A N31A 1.279(8) . ?
N35A Na1A 2.304(7) 4_666 ?
N35A Na1A 2.341(6) 2 ?
N35A Na2A 2.868(7) . ?
N34A N33A 1.298(8) . ?
N34A Na1A 2.264(6) 2 ?
N34A Na1B 2.410(7) 2 ?
N33A N32A 1.274(8) . ?
N33A Na1B 2.236(7) 4_566 ?
N33A Na1B 2.287(6) 2 ?
N33A Na2B 2.974(7) . ?
N32A N31A 1.281(8) . ?
N32A Na1B 2.806(7) 4_566 ?
N32A Na2B 2.228(7) . ?
N31A Na1A 3.004(6) 4_666 ?
N31A Na2A 2.204(7) . ?
N35B N34B 1.295(9) . ?
N35B N31B 1.256(9) . ?
N35B Na2B 2.175(7) 2 ?
N35B Na2B 2.237(7) 4_665 ?
N34B N33B 1.308(9) . ?
N34B Na2A 2.234(8) 2 ?
N34B Na2B 2.574(7) 2 ?
N33B N32B 1.265(9) . ?
N33B Na1A 2.853(8) . ?
N33B Na2A 2.357(7) 2 ?
N33B Na2A 2.200(7) 4_565 ?
N32B N31B 1.279(9) . ?
N32B Na1A 2.162(7) . ?
N32B Na1B 2.949(7) . ?
N32B Na2A 2.875(7) 4_565 ?
N31B Na1B 2.155(8) . ?
N31B Na2B 2.460(7) 4_665 ?
N11 N12 1.080(8) . ?
N11 Na1A 2.888(6) 4_666 ?
N12 Na1B 3.016(6) 4_666 ?
N21 N22 1.051(7) . ?
N21 Na1A 2.532(7) . ?
N21 Na1B 2.205(6) . ?
N22 Na1A 2.676(7) . ?
N31 N32 1.048(7) . ?
N31 Na2A 3.051(6) . ?
N61 N62 1.106(8) . ?
N61 Na2A 2.225(6) . ?
N61 Na2B 3.055(7) . ?
N62 Na2A 3.048(6) . ?
N62 Na2B 2.190(7) . ?
Na1A N14B 2.164(7) 2_545 ?
Na1A N14B 2.382(6) 4_565 ?
Na1A N13B 2.246(7) 4_565 ?
Na1A N35A 2.341(6) 2_545 ?
Na1A N35A 2.304(7) 4_565 ?
Na1A N34A 2.264(6) 2_545 ?
Na1A Na1A 2.726(5) 3 ?
Na1B N14A 2.183(7) 2_545 ?
Na1B N14A 2.361(6) 4_665 ?
Na1B N13A 2.267(6) 4_665 ?
Na1B N34A 2.410(7) 2_545 ?
Na1B N33A 2.287(6) 2_545 ?
Na1B N33A 2.235(7) 4_665 ?
Na1B N32A 2.806(7) 4_665 ?
Na1B Na1B 2.594(5) 3_655 ?
Na1B Na2B 2.878(4) 4_665 ?
Na2A N11A 2.663(7) 4_666 ?
Na2A N15A 2.131(6) 4_666 ?
Na2A N12B 2.175(7) 3_656 ?
Na2A N34B 2.234(8) 2_545 ?
Na2A N33B 2.357(7) 2_545 ?
Na2A N33B 2.200(7) 4_666 ?
Na2A Na2A 2.845(5) 3_656 ?
Na2B N12A 2.200(7) 3_556 ?
Na2B N15B 2.118(5) 4_566 ?
Na2B N11B 2.689(6) 4_566 ?
Na2B N35B 2.175(7) 2_545 ?
Na2B N35B 2.237(7) 4_566 ?
Na2B N34B 2.574(7) 2_545 ?
Na2B N31B 2.460(7) 4_566 ?
Na2B Na2B 2.818(5) 3_556 ?

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
N11A N12A N13A 106.0(6) . . ?
N11A N12A Na2B 156.8(5) . . ?
N11A N12A Na2B 133.3(5) . 3_556 ?
N13A N12A Na2B 53.1(3) . . ?
N13A N12A Na2B 117.0(4) . 3_556 ?
Na2B N12A Na2B 69.86(18) 3_556 . ?
N12A N11A N15A 108.9(5) . . ?
N12A N11A Na1A 131.7(5) . . ?
N12A N11A Na2A 149.8(5) . 4_565 ?
N15A N11A Na1A 116.9(4) . . ?
N15A N11A Na2A 52.3(3) . 4_565 ?
Na1A N11A Na2A 76.07(18) . 4_565 ?
N11A N15A Na1A 40.3(3) . . ?
N11A N15A Na1B 145.0(4) . 2 ?
N11A N15A Na2A 98.7(4) . 4_565 ?
N14A N15A N11A 108.1(5) . . ?
N14A N15A Na1A 146.2(5) . . ?
N14A N15A Na1B 38.2(4) . 2 ?
N14A N15A Na2A 141.6(5) . 4_565 ?
Na1A N15A Na1B 162.2(2) . 2 ?
Na2A N15A Na1A 69.23(17) 4_565 . ?
Na2A N15A Na1B 115.2(3) 4_565 2 ?
N15A N14A N13A 107.6(6) . . ?
N15A N14A Na1B 120.6(5) . 2 ?
N15A N14A Na1B 159.6(5) . 4_566 ?
N13A N14A Na1B 129.9(4) . 2 ?
N13A N14A Na1B 69.8(3) . 4_566 ?
Na1B N14A Na1B 69.5(2) 2 4_566 ?
N12A N13A Na1B 155.9(5) . 4_566 ?
N12A N13A Na2B 40.4(3) . 3_556 ?
N12A N13A Na2B 97.9(4) . . ?
N14A N13A N12A 109.3(5) . . ?
N14A N13A Na1B 77.8(4) . 4_566 ?
N14A N13A Na2B 151.2(4) . . ?
N14A N13A Na2B 145.5(4) . 3_556 ?
Na1B N13A Na2B 123.1(2) 4_566 3_556 ?
Na2B N13A Na1B 81.06(19) . 4_566 ?
Na2B N13A Na2B 63.26(18) . 3_556 ?
N14B N15B N11B 108.3(5) . . ?
N14B N15B Na1A 36.8(4) . 2 ?
N14B N15B Na1B 148.6(5) . . ?
N14B N15B Na2B 144.8(5) . 4_665 ?
N11B N15B Na1A 143.1(4) . 2 ?
N11B N15B Na1B 43.1(3) . . ?
N11B N15B Na2B 100.4(4) . 4_665 ?
Na1B N15B Na1A 159.1(2) . 2 ?
Na2B N15B Na1A 116.4(3) 4_665 2 ?
Na2B N15B Na1B 65.89(17) 4_665 . ?
N15B N14B N13B 107.6(6) . . ?
N15B N14B Na1A 122.3(5) . 2 ?
N15B N14B Na1A 152.0(5) . 4_666 ?
N13B N14B Na1A 68.1(3) . 4_666 ?
N13B N14B Na1A 128.2(4) . 2 ?
Na1A N14B Na1A 73.5(2) 2 4_666 ?
N14B N13B N12B 108.9(5) . . ?
N14B N13B Na1A 79.7(4) . 4_666 ?
N14B N13B Na2A 154.1(5) . . ?
N12B N13B Na1A 150.1(5) . 4_666 ?
N12B N13B Na2A 94.0(4) . . ?
Na2A N13B Na1A 86.4(2) . 4_666 ?
N13B N12B Na2A 55.9(3) . . ?
N13B N12B Na2A 121.8(4) . 3_656 ?
N11B N12B N13B 107.6(6) . . ?
N11B N12B Na2A 127.3(5) . 3_656 ?
N11B N12B Na2A 159.6(5) . . ?
Na2A N12B Na2A 72.69(19) 3_656 . ?
N15B N11B Na1B 113.0(4) . . ?
N15B N11B Na2B 50.8(3) . 4_665 ?
N12B N11B N15B 107.6(5) . . ?
N12B N11B Na1B 137.1(6) . . ?
N12B N11B Na2B 150.9(5) . 4_665 ?
Na1B N11B Na2B 70.99(17) . 4_665 ?
N34A N35A Na1A 70.3(4) . 2 ?
N34A N35A Na1A 141.7(5) . 4_666 ?
N34A N35A Na2A 139.7(4) . . ?
N31A N35A N34A 107.4(6) . . ?
N31A N35A Na1A 165.3(4) . 2 ?
N31A N35A Na1A 110.7(4) . 4_666 ?
N31A N35A Na2A 47.0(3) . . ?
Na1A N35A Na1A 71.85(19) 4_666 2 ?
Na1A N35A Na2A 70.25(18) 4_666 . ?
Na1A N35A Na2A 125.5(2) 2 . ?
N35A N34A Na1A 76.8(4) . 2 ?
N35A N34A Na1B 168.3(5) . 2 ?
N33A N34A N35A 107.3(6) . . ?
N33A N34A Na1A 165.9(4) . 2 ?
N33A N34A Na1B 68.8(4) . 2 ?
Na1A N34A Na1B 104.4(2) 2 2 ?
N34A N33A Na1B 79.2(4) . 2 ?
N34A N33A Na1B 149.1(5) . 4_566 ?
N34A N33A Na2B 139.6(4) . . ?
N32A N33A N34A 108.0(6) . . ?
N32A N33A Na1B 102.7(4) . 4_566 ?
N32A N33A Na1B 165.0(5) . 2 ?
N32A N33A Na2B 43.4(3) . . ?
Na1B N33A Na1B 70.0(2) 4_566 2 ?
Na1B N33A Na2B 65.29(18) 4_566 . ?
Na1B N33A Na2B 123.0(2) 2 . ?
N33A N32A N31A 108.7(5) . . ?
N33A N32A Na1B 51.0(3) . 4_566 ?
N33A N32A Na2B 113.4(4) . . ?
N31A N32A Na1B 159.6(5) . 4_566 ?
N31A N32A Na2B 127.0(5) . . ?
Na2B N32A Na1B 68.63(18) . 4_566 ?
N35A N31A N32A 108.7(6) . . ?
N35A N31A Na1A 45.9(3) . 4_666 ?
N35A N31A Na2A 107.9(4) . . ?
N32A N31A Na1A 154.3(4) . 4_666 ?
N32A N31A Na2A 128.9(5) . . ?
Na2A N31A Na1A 68.67(18) . 4_666 ?
N34B N35B Na2B 157.6(5) . 4_665 ?
N34B N35B Na2B 92.2(5) . 2 ?
N31B N35B N34B 108.0(6) . . ?
N31B N35B Na2B 157.9(5) . 2 ?
N31B N35B Na2B 84.6(4) . 4_665 ?
Na2B N35B Na2B 79.4(2) 2 4_665 ?
N35B N34B N33B 106.3(7) . . ?
N35B N34B Na2A 160.1(4) . 2 ?
N35B N34B Na2B 57.6(4) . 2 ?
N33B N34B Na2A 78.7(5) . 2 ?
N33B N34B Na2B 161.0(6) . 2 ?
Na2A N34B Na2B 113.0(3) 2 2 ?
N34B N33B Na1A 142.8(6) . . ?
N34B N33B Na2A 142.2(6) . 4_565 ?
N34B N33B Na2A 68.3(5) . 2 ?
N32B N33B N34B 108.4(7) . . ?
N32B N33B Na1A 45.4(4) . . ?
N32B N33B Na2A 109.2(5) . 4_565 ?
N32B N33B Na2A 162.3(4) . 2 ?
Na2A N33B Na1A 71.8(2) 4_565 . ?
Na2A N33B Na1A 127.0(3) 2 . ?
Na2A N33B Na2A 77.2(2) 4_565 2 ?
N33B N32B N31B 107.6(7) . . ?
N33B N32B Na1A 109.9(5) . . ?
N33B N32B Na1B 142.5(4) . . ?
N33B N32B Na2A 46.3(4) . 4_565 ?
N31B N32B Na1A 131.3(5) . . ?
N31B N32B Na1B 41.1(4) . . ?
N31B N32B Na2A 153.6(5) . 4_565 ?
Na1A N32B Na1B 91.3(3) . . ?
Na1A N32B Na2A 71.8(2) . 4_565 ?
Na2A N32B Na1B 162.5(3) 4_565 . ?
N35B N31B N32B 109.6(6) . . ?
N35B N31B Na1B 127.4(5) . . ?
N35B N31B Na2B 64.9(4) . 4_665 ?
N32B N31B Na1B 116.0(5) . . ?
N32B N31B Na2B 163.7(5) . 4_665 ?
Na1B N31B Na2B 76.8(2) . 4_665 ?
N12 N11 Na1A 126.6(5) . 4_666 ?
N11 N12 Na1B 106.4(5) . 4_666 ?
N22 N21 Na1A 86.2(5) . . ?
N22 N21 Na1B 171.4(6) . . ?
Na1B N21 Na1A 102.3(2) . . ?
N21 N22 Na1A 70.7(5) . . ?
N32 N31 Na2A 126.6(5) . . ?
N62 N61 Na2A 129.2(5) . . ?
N62 N61 Na2B 31.6(4) . . ?
Na2A N61 Na2B 97.7(2) . . ?
N61 N62 Na2A 34.4(3) . . ?
N61 N62 Na2B 133.1(5) . . ?
Na2B N62 Na2A 98.68(19) . . ?
N11A Na1A N14B 129.7(3) . 4_565 ?
N11A Na1A N13B 103.8(3) . 4_565 ?
N11A Na1A N35A 157.4(3) . 2_545 ?
N11A Na1A N35A 72.3(2) . 4_565 ?
N11A Na1A N34A 143.6(2) . 2_545 ?
N11A Na1A N33B 77.7(2) . . ?
N11A Na1A N21 80.6(2) . . ?
N11A Na1A N22 63.9(2) . . ?
N11A Na1A Na1A 122.4(2) . 3 ?
N14B Na1A N11A 88.4(2) 2_545 . ?
N14B Na1A N14B 106.5(2) 2_545 4_565 ?
N14B Na1A N13B 131.0(3) 2_545 4_565 ?
N14B Na1A N35A 71.0(2) 2_545 2_545 ?
N14B Na1A N35A 71.6(2) 2_545 4_565 ?
N14B Na1A N34A 90.5(2) 2_545 2_545 ?
N14B Na1A N33B 165.6(2) 2_545 . ?
N14B Na1A N33B 85.7(2) 4_565 . ?
N14B Na1A N21 82.2(2) 2_545 . ?
N14B Na1A N21 147.7(2) 4_565 . ?
N14B Na1A N22 165.9(2) 4_565 . ?
N14B Na1A N22 67.4(2) 2_545 . ?
N14B Na1A Na1A 56.93(19) 2_545 3 ?
N14B Na1A Na1A 49.58(17) 4_565 3 ?
N13B Na1A N14B 32.2(2) 4_565 4_565 ?
N13B Na1A N35A 96.8(2) 4_565 2_545 ?
N13B Na1A N35A 67.7(2) 4_565 4_565 ?
N13B Na1A N34A 104.2(2) 4_565 2_545 ?
N13B Na1A N33B 57.7(2) 4_565 . ?
N13B Na1A N21 146.1(2) 4_565 . ?
N13B Na1A N22 159.5(3) 4_565 . ?
N13B Na1A Na1A 77.4(2) 4_565 3 ?
N35A Na1A N14B 67.3(2) 2_545 4_565 ?
N35A Na1A N14B 67.98(19) 4_565 4_565 ?
N35A Na1A N35A 108.15(19) 4_565 2_545 ?
N35A Na1A N33B 121.92(19) 2_545 . ?
N35A Na1A N33B 107.1(2) 4_565 . ?
N35A Na1A N21 142.4(2) 4_565 . ?
N35A Na1A N21 87.4(2) 2_545 . ?
N35A Na1A N22 119.31(19) 4_565 . ?
N35A Na1A N22 98.6(2) 2_545 . ?
N35A Na1A Na1A 54.71(17) 4_565 3 ?
N35A Na1A Na1A 53.45(17) 2_545 3 ?
N34A Na1A N14B 85.3(2) 2_545 4_565 ?
N34A Na1A N35A 32.9(2) 2_545 2_545 ?
N34A Na1A N35A 140.9(2) 2_545 4_565 ?
N34A Na1A N33B 98.3(2) 2_545 . ?
N34A Na1A N21 63.22(18) 2_545 . ?
N34A Na1A N22 82.16(19) 2_545 . ?
N34A Na1A Na1A 86.28(19) 2_545 3 ?
N32B Na1A N11A 77.2(2) . . ?
N32B Na1A N14B 104.9(2) . 4_565 ?
N32B Na1A N14B 147.7(3) . 2_545 ?
N32B Na1A N13B 80.9(2) . 4_565 ?
N32B Na1A N35A 115.5(2) . 2_545 ?
N32B Na1A N35A 128.5(3) . 4_565 ?
N32B Na1A N34A 84.7(2) . 2_545 ?
N32B Na1A N33B 24.6(2) . . ?
N32B Na1A N21 67.1(3) . . ?
N32B Na1A N22 80.3(2) . . ?
N32B Na1A Na1A 153.7(2) . 3 ?
N21 Na1A N33B 91.6(2) . . ?
N21 Na1A N22 23.07(16) . . ?
N21 Na1A Na1A 129.1(2) . 3 ?
N22 Na1A N33B 102.4(2) . . ?
N22 Na1A Na1A 122.9(2) . 3 ?
Na1A Na1A N33B 134.66(19) 3 . ?
N14A Na1B N14A 110.5(2) 2_545 4_665 ?
N14A Na1B N13A 137.1(2) 2_545 4_665 ?
N14A Na1B N11B 87.0(2) 2_545 . ?
N14A Na1B N34A 87.9(2) 4_665 2_545 ?
N14A Na1B N34A 87.5(2) 2_545 2_545 ?
N14A Na1B N33A 74.6(2) 2_545 4_665 ?
N14A Na1B N33A 70.6(2) 2_545 2_545 ?
N14A Na1B N32A 78.39(19) 4_665 4_665 ?
N14A Na1B N32A 92.6(2) 2_545 4_665 ?
N14A Na1B N21 71.9(2) 2_545 . ?
N14A Na1B Na1B 52.03(17) 4_665 3_655 ?
N14A Na1B Na1B 58.50(17) 2_545 3_655 ?
N14A Na1B Na2B 136.3(2) 2_545 4_665 ?
N14A Na1B Na2B 78.96(18) 4_665 4_665 ?
N13A Na1B N14A 32.4(2) 4_665 4_665 ?
N13A Na1B N34A 105.3(2) 4_665 2_545 ?
N13A Na1B N33A 99.0(2) 4_665 2_545 ?
N13A Na1B N32A 65.28(19) 4_665 4_665 ?
N13A Na1B Na1B 81.25(19) 4_665 3_655 ?
N13A Na1B Na2B 47.86(16) 4_665 4_665 ?
N11B Na1B N14A 135.8(3) . 4_665 ?
N11B Na1B N13A 109.2(3) . 4_665 ?
N11B Na1B N34A 134.5(2) . 2_545 ?
N11B Na1B N33A 151.8(2) . 2_545 ?
N11B Na1B N33A 78.8(2) . 4_665 ?
N11B Na1B N32A 60.01(19) . 4_665 ?
N11B Na1B Na1B 127.5(2) . 3_655 ?
N11B Na1B Na2B 62.06(19) . 4_665 ?
N34A Na1B N32A 165.43(18) 2_545 4_665 ?
N34A Na1B Na1B 85.99(19) 2_545 3_655 ?
N34A Na1B Na2B 136.2(2) 2_545 4_665 ?
N33A Na1B N14A 68.3(2) 4_665 4_665 ?
N33A Na1B N14A 70.3(2) 2_545 4_665 ?
N33A Na1B N13A 70.4(2) 4_665 4_665 ?
N33A Na1B N34A 32.0(2) 2_545 2_545 ?
N33A Na1B N34A 141.9(2) 4_665 2_545 ?
N33A Na1B N33A 110.0(2) 4_665 2_545 ?
N33A Na1B N32A 135.4(2) 2_545 4_665 ?
N33A Na1B N32A 26.29(19) 4_665 4_665 ?
N33A Na1B Na1B 55.95(18) 4_665 3_655 ?
N33A Na1B Na1B 54.08(18) 2_545 3_655 ?
N33A Na1B Na2B 69.84(19) 4_665 4_665 ?
N33A Na1B Na2B 146.01(17) 2_545 4_665 ?
N32A Na1B Na2B 46.14(15) 4_665 4_665 ?
N31B Na1B N14A 148.9(2) . 2_545 ?
N31B Na1B N14A 99.5(2) . 4_665 ?
N31B Na1B N13A 73.9(2) . 4_665 ?
N31B Na1B N11B 76.6(2) . . ?
N31B Na1B N34A 85.6(3) . 2_545 ?
N31B Na1B N33A 126.2(3) . 4_665 ?
N31B Na1B N33A 114.2(3) . 2_545 ?
N31B Na1B N32A 101.5(3) . 4_665 ?
N31B Na1B N21 77.6(2) . . ?
N31B Na1B Na1B 150.5(2) . 3_655 ?
N31B Na1B Na2B 56.4(2) . 4_665 ?
N21 Na1B N14A 154.0(3) . 4_665 ?
N21 Na1B N13A 150.8(3) . 4_665 ?
N21 Na1B N11B 69.2(2) . . ?
N21 Na1B N34A 66.1(2) . 2_545 ?
N21 Na1B N33A 134.2(2) . 4_665 ?
N21 Na1B N33A 87.1(2) . 2_545 ?
N21 Na1B N32A 127.6(2) . 4_665 ?
N21 Na1B Na1B 123.8(3) . 3_655 ?
N21 Na1B Na2B 118.1(2) . 4_665 ?
Na1B Na1B N32A 81.64(17) 3_655 4_665 ?
Na1B Na1B Na2B 115.73(16) 3_655 4_665 ?
N11A Na2A N35A 57.16(18) 4_666 . ?
N11A Na2A Na2A 135.7(2) 4_666 3_656 ?
N15A Na2A N11A 29.0(2) 4_666 4_666 ?
N15A Na2A N13B 117.1(3) 4_666 . ?
N15A Na2A N12B 81.5(2) 4_666 3_656 ?
N15A Na2A N12B 138.5(2) 4_666 . ?
N15A Na2A N35A 84.8(2) 4_666 . ?
N15A Na2A N31A 81.8(2) 4_666 . ?
N15A Na2A N34B 144.6(2) 4_666 2_545 ?
N15A Na2A N33B 151.6(3) 4_666 2_545 ?
N15A Na2A N33B 78.1(2) 4_666 4_666 ?
N15A Na2A N61 73.9(2) 4_666 . ?
N15A Na2A Na2A 124.7(2) 4_666 3_656 ?
N13B Na2A N11A 92.3(2) . 4_666 ?
N13B Na2A N12B 30.1(2) . . ?
N13B Na2A N12B 132.7(2) . 3_656 ?
N13B Na2A N35A 58.65(19) . . ?
N13B Na2A N31A 81.3(2) . . ?
N13B Na2A N34B 91.5(2) . 2_545 ?
N13B Na2A N33B 89.1(2) . 2_545 ?
N13B Na2A N33B 70.7(2) . 4_666 ?
N13B Na2A N61 149.8(3) . . ?
N13B Na2A Na2A 74.38(19) . 3_656 ?
N12B Na2A N11A 109.9(2) 3_656 4_666 ?
N12B Na2A N11A 120.1(2) . 4_666 ?
N12B Na2A N12B 107.30(19) 3_656 . ?
N12B Na2A N35A 86.09(19) . . ?
N12B Na2A N35A 165.5(2) 3_656 . ?
N12B Na2A N31A 146.0(2) 3_656 . ?
N12B Na2A N34B 94.4(3) 3_656 2_545 ?
N12B Na2A N33B 71.9(2) 3_656 4_666 ?
N12B Na2A N33B 72.2(2) 3_656 2_545 ?
N12B Na2A N61 74.7(2) 3_656 . ?
N12B Na2A Na2A 46.87(15) . 3_656 ?
N12B Na2A Na2A 60.43(17) 3_656 3_656 ?
N31A Na2A N11A 61.1(2) . 4_666 ?
N31A Na2A N12B 104.9(2) . . ?
N31A Na2A N35A 25.12(18) . . ?
N31A Na2A N34B 82.7(3) . 2_545 ?
N31A Na2A N33B 114.7(3) . 2_545 ?
N31A Na2A N61 72.3(2) . . ?
N31A Na2A Na2A 150.2(2) . 3_656 ?
N34B Na2A N11A 142.5(2) 2_545 4_666 ?
N34B Na2A N12B 76.3(2) 2_545 . ?
N34B Na2A N35A 94.2(2) 2_545 . ?
N34B Na2A N33B 33.0(2) 2_545 2_545 ?
N34B Na2A Na2A 81.0(2) 2_545 3_656 ?
N33B Na2A N11A 175.3(2) 2_545 4_666 ?
N33B Na2A N11A 81.9(2) 4_666 4_666 ?
N33B Na2A N12B 62.3(2) 2_545 . ?
N33B Na2A N12B 67.3(2) 4_666 . ?
N33B Na2A N35A 109.7(2) 4_666 . ?
N33B Na2A N35A 120.2(2) 2_545 . ?
N33B Na2A N31A 132.3(3) 4_666 . ?
N33B Na2A N34B 134.1(2) 4_666 2_545 ?
N33B Na2A N33B 102.8(2) 4_666 2_545 ?
N33B Na2A N61 138.9(2) 4_666 . ?
N33B Na2A Na2A 48.92(18) 2_545 3_656 ?
N33B Na2A Na2A 53.89(19) 4_666 3_656 ?
N61 Na2A N11A 87.7(2) . 4_666 ?
N61 Na2A N12B 147.5(2) . . ?
N61 Na2A N35A 97.1(2) . . ?
N61 Na2A N34B 71.1(2) . 2_545 ?
N61 Na2A N33B 88.9(2) . 2_545 ?
N61 Na2A Na2A 124.5(2) . 3_656 ?
Na2A Na2A N35A 132.69(16) 3_656 . ?
N12A Na2B N12A 110.14(18) 3_556 . ?
N12A Na2B N11B 125.0(2) . 4_566 ?
N12A Na2B N11B 108.2(2) 3_556 4_566 ?
N12A Na2B N32A 147.0(2) 3_556 . ?
N12A Na2B N35B 70.0(2) 3_556 4_566 ?
N12A Na2B N34B 98.0(2) 3_556 2_545 ?
N12A Na2B N31B 88.5(2) 3_556 4_566 ?
N12A Na2B Na2B 62.99(18) 3_556 3_556 ?
N12A Na2B Na2B 47.15(15) . 3_556 ?
N13A Na2B N12A 134.5(3) . 3_556 ?
N13A Na2B N12A 28.9(2) . . ?
N13A Na2B N11B 97.4(2) . 4_566 ?
N13A Na2B N32A 78.4(2) . . ?
N13A Na2B N35B 71.8(2) . 4_566 ?
N13A Na2B N35B 87.4(2) . 2_545 ?
N13A Na2B N34B 86.8(2) . 2_545 ?
N13A Na2B N31B 69.9(2) . 4_566 ?
N13A Na2B N62 144.9(3) . . ?
N13A Na2B Na2B 73.53(19) . 3_556 ?
N15B Na2B N12A 79.9(2) 4_566 3_556 ?
N15B Na2B N12A 145.2(3) 4_566 . ?
N15B Na2B N13A 122.7(3) 4_566 . ?
N15B Na2B N11B 28.8(2) 4_566 4_566 ?
N15B Na2B N32A 83.5(2) 4_566 . ?
N15B Na2B N35B 88.2(2) 4_566 4_566 ?
N15B Na2B N35B 149.9(3) 4_566 2_545 ?
N15B Na2B N34B 140.6(2) 4_566 2_545 ?
N15B Na2B N31B 67.0(2) 4_566 4_566 ?
N15B Na2B N62 74.6(2) 4_566 . ?
N15B Na2B Na2B 130.0(2) 4_566 3_556 ?
N11B Na2B Na2B 142.1(2) 4_566 3_556 ?
N32A Na2B N12A 99.8(2) . . ?
N32A Na2B N11B 62.07(19) . 4_566 ?
N32A Na2B N35B 137.9(3) . 4_566 ?
N32A Na2B N34B 77.4(2) . 2_545 ?
N32A Na2B N31B 110.9(3) . 4_566 ?
N32A Na2B Na2B 144.66(19) . 3_556 ?
N35B Na2B N12A 62.4(2) 2_545 . ?
N35B Na2B N12A 66.07(19) 4_566 . ?
N35B Na2B N12A 76.3(2) 2_545 3_556 ?
N35B Na2B N11B 166.6(2) 2_545 4_566 ?
N35B Na2B N11B 92.8(2) 4_566 4_566 ?
N35B Na2B N32A 107.1(3) 2_545 . ?
N35B Na2B N35B 100.6(2) 2_545 4_566 ?
N35B Na2B N34B 128.4(2) 4_566 2_545 ?
N35B Na2B N34B 30.2(2) 2_545 2_545 ?
N35B Na2B N31B 129.8(2) 2_545 4_566 ?
N35B Na2B N31B 30.5(2) 4_566 4_566 ?
N35B Na2B N62 81.4(2) 2_545 . ?
N35B Na2B Na2B 51.30(19) 2_545 3_556 ?
N35B Na2B Na2B 49.34(18) 4_566 3_556 ?
N34B Na2B N12A 72.73(19) 2_545 . ?
N34B Na2B N11B 137.2(2) 2_545 4_566 ?
N34B Na2B Na2B 80.00(19) 2_545 3_556 ?
N31B Na2B N12A 79.71(19) 4_566 . ?
N31B Na2B N11B 63.5(2) 4_566 4_566 ?
N31B Na2B N34B 152.3(2) 4_566 2_545 ?
N31B Na2B Na2B 79.1(2) 4_566 3_556 ?
N62 Na2B N12A 139.8(2) . . ?
N62 Na2B N12A 74.7(2) . 3_556 ?
N62 Na2B N11B 87.6(2) . 4_566 ?
N62 Na2B N32A 73.4(2) . . ?
N62 Na2B N35B 142.9(2) . 4_566 ?
N62 Na2B N34B 67.1(2) . 2_545 ?
N62 Na2B N31B 140.2(2) . 4_566 ?
N62 Na2B Na2B 121.2(2) . 3_556 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_Na2N5_50GPa
_database_code_depnum_ccdc_archive 'CCDC 2075304'
loop_
_audit_author_name
_audit_author_address
'Maxim Bykov'
;Geophysical Laboratory, Carnegie Institution of Washington
United States of America
;
_audit_update_record             
;
2021-04-05 deposited with the CCDC.	2021-04-14 downloaded from the CCDC.
;
_audit_creation_date             2021-04-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        'sodium pentazolate'
_chemical_formula_moiety         'N5 Na2'
_chemical_formula_sum            'N5 Na2'
_chemical_formula_weight         116.03
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Na N3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N -0.0011 0.0005 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0019 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           6
_space_group_name_H-M_alt        'P 1 m 1'
_space_group_name_Hall           'P -2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z'

_cell_length_a                   4.781(10)
_cell_length_b                   2.5873(7)
_cell_length_c                   4.934(12)
_cell_angle_alpha                90
_cell_angle_beta                 119.6(3)
_cell_angle_gamma                90
_cell_volume                     53.1(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    43
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.2010
_cell_measurement_theta_min      3.8090
_shelx_estimated_absorpt_T_max   1.000
_shelx_estimated_absorpt_T_min   1.000
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            metallic
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_density_diffrn    3.629
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             57
_exptl_crystal_size_max          0.003
_exptl_crystal_size_mid          0.003
_exptl_crystal_size_min          0.003
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.336
_diffrn_reflns_Laue_measured_fraction_max 0.260
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            135
_diffrn_reflns_point_group_measured_fraction_full 0.260
_diffrn_reflns_point_group_measured_fraction_max 0.175
_diffrn_reflns_theta_full        10.202
_diffrn_reflns_theta_max         14.591
_diffrn_reflns_theta_min         3.462
_diffrn_ambient_temperature      293(2)
_diffrn_ambient_pressure         50000000
_diffrn_detector                 'Pilatus 1M CdTe'
_diffrn_detector_area_resol_mean 5.8
_diffrn_detector_type            'pixel detector'
_diffrn_measured_fraction_theta_full 0.336
_diffrn_measured_fraction_theta_max 0.260
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.50  30.00   0.50    1.00    --    0.00   0.00   0.00  107
;
_diffrn_measurement_device       'GSECARS @ APS'
_diffrn_measurement_device_type  'Pilatus 1M CdTe'
_diffrn_measurement_method       /w
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0353453000
_diffrn_orient_matrix_UB_12      -0.0086722000
_diffrn_orient_matrix_UB_13      0.0356521000
_diffrn_orient_matrix_UB_21      -0.0328957000
_diffrn_orient_matrix_UB_22      -0.0927914000
_diffrn_orient_matrix_UB_23      -0.0354791000
_diffrn_orient_matrix_UB_31      0.0519028000
_diffrn_orient_matrix_UB_32      -0.0645933000
_diffrn_orient_matrix_UB_33      0.0468223000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.29521
_diffrn_source                   synchrotron
_diffrn_source_type              'APS, Argonne National Laboratory'
_reflns_Friedel_coverage         0.337
_reflns_Friedel_fraction_full    0.181
_reflns_Friedel_fraction_max     0.089
_reflns_number_gt                93
_reflns_number_total             115
_reflns_odcompleteness_completeness 36.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     10.63
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details 
;
 Flack x determined using 20 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.9(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         115
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1080P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1397
_refine_special_details          ?
_olex2_refinement_description    
;
1. Uiso/Uaniso restraints and constraints
Uanis(Na2) = Uanis(Na1)
Uanis(N1) = Uanis(N2) = Uanis(N5) = Uanis(N4) = Uanis(N3)
;
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Na2 Na -0.8424(17) 0.0000 -0.1434(16) 0.017(3) Uani 1 2 d S T P . .
Na1 Na -0.1850(19) 0.0000 -0.8344(18) 0.017(3) Uani 1 2 d S T P . .
N5 N -0.278(5) -0.5000 -0.242(3) 0.026(6) Uani 1 2 d S T P . .
N2 N -0.530(5) -0.5000 -0.742(4) 0.026(6) Uani 1 2 d S T P . .
N3 N -0.740(4) -0.5000 -0.646(4) 0.026(6) Uani 1 2 d S T P . .
N4 N -0.587(5) -0.5000 -0.335(4) 0.026(6) Uani 1 2 d S T P . .
N1 N -0.243(5) -0.5000 -0.483(4) 0.026(6) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Na2 N5 2.29(2) 1_455 ?
Na2 N5 2.29(2) 1_465 ?
Na2 N2 2.215(13) 1_556 ?
Na2 N2 2.215(13) 1_566 ?
Na2 N4 2.28(3) 1_565 ?
Na2 N4 2.28(3) . ?
Na2 N1 2.234(12) 1_465 ?
Na2 N1 2.234(12) 1_455 ?
Na1 N5 2.245(19) 1_554 ?
Na1 N5 2.245(19) 1_564 ?
Na1 N2 2.31(3) 1_565 ?
Na1 N2 2.31(3) . ?
Na1 N3 2.261(19) 1_655 ?
Na1 N3 2.261(19) 1_665 ?
Na1 N1 2.29(3) . ?
Na1 N1 2.29(3) 1_565 ?
N5 Na2 2.29(2) 1_645 ?
N5 Na2 2.29(2) 1_655 ?
N5 Na1 2.245(19) 1_546 ?
N5 Na1 2.245(19) 1_556 ?
N5 N4 1.31(4) . ?
N5 N1 1.28(4) . ?
N2 Na2 2.215(13) 1_544 ?
N2 Na2 2.215(13) 1_554 ?
N2 Na1 2.31(3) 1_545 ?
N2 N3 1.31(4) . ?
N2 N1 1.334(17) . ?
N3 Na1 2.261(19) 1_455 ?
N3 Na1 2.261(19) 1_445 ?
N3 N4 1.33(2) . ?
N4 Na2 2.28(3) 1_545 ?
N1 Na2 2.234(12) 1_655 ?
N1 Na2 2.234(12) 1_645 ?
N1 Na1 2.29(3) 1_545 ?

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
Na2 Na2 Na2 180.0 1_565 1_545 ?
Na2 Na2 N3 119.8(3) 1_545 1_566 ?
Na2 Na2 N3 119.8(3) 1_565 1_556 ?
Na2 Na2 N3 60.2(3) 1_565 1_566 ?
Na2 Na2 N3 60.2(3) 1_545 1_556 ?
N5 Na2 Na2 124.4(4) 1_455 1_565 ?
N5 Na2 Na2 55.6(4) 1_455 1_545 ?
N5 Na2 Na2 55.6(4) 1_465 1_565 ?
N5 Na2 Na2 124.4(4) 1_465 1_545 ?
N5 Na2 N5 68.8(8) 1_455 1_465 ?
N5 Na2 N3 102.1(9) 1_465 1_556 ?
N5 Na2 N3 102.1(9) 1_455 1_566 ?
N5 Na2 N3 69.4(6) 1_465 1_566 ?
N5 Na2 N3 69.4(6) 1_455 1_556 ?
N2 Na2 Na2 54.3(2) 1_566 1_565 ?
N2 Na2 Na2 125.7(2) 1_556 1_565 ?
N2 Na2 Na2 125.7(2) 1_566 1_545 ?
N2 Na2 Na2 54.3(2) 1_556 1_545 ?
N2 Na2 N5 90.1(8) 1_556 1_455 ?
N2 Na2 N5 131.4(11) 1_556 1_465 ?
N2 Na2 N5 131.4(11) 1_566 1_455 ?
N2 Na2 N5 90.1(8) 1_566 1_465 ?
N2 Na2 N2 71.5(5) 1_566 1_556 ?
N2 Na2 N3 73.5(6) 1_566 1_556 ?
N2 Na2 N3 73.5(6) 1_556 1_566 ?
N2 Na2 N3 30.2(9) 1_556 1_556 ?
N2 Na2 N3 30.2(9) 1_566 1_566 ?
N2 Na2 N4 77.0(9) 1_566 1_565 ?
N2 Na2 N4 116.0(8) 1_556 1_565 ?
N2 Na2 N4 116.0(8) 1_566 . ?
N2 Na2 N4 77.0(9) 1_556 . ?
N2 Na2 N1 163.7(14) 1_566 1_455 ?
N2 Na2 N1 106.5(4) 1_566 1_465 ?
N2 Na2 N1 106.5(4) 1_556 1_455 ?
N2 Na2 N1 163.7(14) 1_556 1_465 ?
N3 Na2 N3 59.7(6) 1_566 1_556 ?
N4 Na2 Na2 124.6(5) . 1_565 ?
N4 Na2 Na2 55.4(5) 1_565 1_565 ?
N4 Na2 Na2 124.6(5) 1_565 1_545 ?
N4 Na2 Na2 55.4(5) . 1_545 ?
N4 Na2 N5 102.0(7) . 1_455 ?
N4 Na2 N5 102.0(7) 1_565 1_465 ?
N4 Na2 N5 148.1(6) 1_565 1_455 ?
N4 Na2 N5 148.1(6) . 1_465 ?
N4 Na2 N3 102.6(6) 1_565 1_566 ?
N4 Na2 N3 141.6(5) 1_565 1_556 ?
N4 Na2 N3 102.6(6) . 1_556 ?
N4 Na2 N3 141.6(5) . 1_566 ?
N4 Na2 N4 69.2(10) 1_565 . ?
N1 Na2 Na2 54.6(2) 1_465 1_565 ?
N1 Na2 Na2 125.4(2) 1_455 1_565 ?
N1 Na2 Na2 125.4(2) 1_465 1_545 ?
N1 Na2 Na2 54.6(2) 1_455 1_545 ?
N1 Na2 N5 79.3(6) 1_455 1_465 ?
N1 Na2 N5 79.3(6) 1_465 1_455 ?
N1 Na2 N5 32.8(10) 1_455 1_455 ?
N1 Na2 N5 32.8(10) 1_465 1_465 ?
N1 Na2 N3 96.5(7) 1_455 1_556 ?
N1 Na2 N3 96.5(7) 1_465 1_566 ?
N1 Na2 N3 133.6(10) 1_465 1_556 ?
N1 Na2 N3 133.6(10) 1_455 1_566 ?
N1 Na2 N4 78.3(9) 1_465 1_565 ?
N1 Na2 N4 78.3(9) 1_455 . ?
N1 Na2 N4 117.0(8) 1_465 . ?
N1 Na2 N4 117.0(8) 1_455 1_565 ?
N1 Na2 N1 70.8(4) 1_455 1_465 ?
Na1 Na1 Na1 180.0 1_565 1_545 ?
Na1 Na1 N4 119.80(18) 1_565 1_554 ?
Na1 Na1 N4 60.20(18) 1_545 1_554 ?
Na1 Na1 N4 119.80(18) 1_545 1_564 ?
Na1 Na1 N4 60.20(18) 1_565 1_564 ?
N5 Na1 Na1 125.2(3) 1_554 1_565 ?
N5 Na1 Na1 125.2(3) 1_564 1_545 ?
N5 Na1 Na1 54.8(3) 1_564 1_565 ?
N5 Na1 Na1 54.8(3) 1_554 1_545 ?
N5 Na1 N5 70.4(7) 1_554 1_564 ?
N5 Na1 N2 90.5(8) 1_564 1_565 ?
N5 Na1 N2 130.9(6) 1_554 1_565 ?
N5 Na1 N2 90.5(8) 1_554 . ?
N5 Na1 N2 130.9(6) 1_564 . ?
N5 Na1 N3 76.7(7) 1_554 1_655 ?
N5 Na1 N3 115.4(11) 1_564 1_655 ?
N5 Na1 N3 76.7(7) 1_564 1_665 ?
N5 Na1 N3 115.4(11) 1_554 1_665 ?
N5 Na1 N4 73.1(5) 1_554 1_564 ?
N5 Na1 N4 73.1(5) 1_564 1_554 ?
N5 Na1 N4 30.3(9) 1_554 1_554 ?
N5 Na1 N4 30.3(9) 1_564 1_564 ?
N5 Na1 N1 108.0(6) 1_554 . ?
N5 Na1 N1 108.0(6) 1_564 1_565 ?
N5 Na1 N1 164.0(7) 1_564 . ?
N5 Na1 N1 164.0(7) 1_554 1_565 ?
N2 Na1 Na1 56.0(6) . 1_545 ?
N2 Na1 Na1 56.0(6) 1_565 1_565 ?
N2 Na1 Na1 124.0(6) . 1_565 ?
N2 Na1 Na1 124.0(6) 1_565 1_545 ?
N2 Na1 N2 68.1(11) . 1_565 ?
N2 Na1 N4 69.1(8) . 1_554 ?
N2 Na1 N4 101.5(7) 1_565 1_554 ?
N2 Na1 N4 101.5(7) . 1_564 ?
N2 Na1 N4 69.1(8) 1_565 1_564 ?
N3 Na1 Na1 124.9(3) 1_655 1_565 ?
N3 Na1 Na1 55.1(3) 1_655 1_545 ?
N3 Na1 Na1 55.1(3) 1_665 1_565 ?
N3 Na1 Na1 124.9(3) 1_665 1_545 ?
N3 Na1 N2 102.5(6) 1_665 1_565 ?
N3 Na1 N2 149.0(8) 1_655 1_565 ?
N3 Na1 N2 149.0(8) 1_665 . ?
N3 Na1 N2 102.5(6) 1_655 . ?
N3 Na1 N3 69.8(7) 1_665 1_655 ?
N3 Na1 N4 141.2(11) 1_655 1_564 ?
N3 Na1 N4 102.2(6) 1_655 1_554 ?
N3 Na1 N4 102.2(6) 1_665 1_564 ?
N3 Na1 N4 141.2(11) 1_665 1_554 ?
N3 Na1 N1 78.8(10) 1_655 . ?
N3 Na1 N1 78.8(10) 1_665 1_565 ?
N3 Na1 N1 117.0(7) 1_655 1_565 ?
N3 Na1 N1 117.0(7) 1_665 . ?
N4 Na1 N4 59.6(4) 1_554 1_564 ?
N1 Na1 Na1 55.5(5) 1_565 1_565 ?
N1 Na1 Na1 124.5(5) . 1_565 ?
N1 Na1 Na1 124.5(5) 1_565 1_545 ?
N1 Na1 Na1 55.5(5) . 1_545 ?
N1 Na1 N2 78.6(10) . 1_565 ?
N1 Na1 N2 33.7(5) 1_565 1_565 ?
N1 Na1 N2 78.6(10) 1_565 . ?
N1 Na1 N2 33.7(5) . . ?
N1 Na1 N4 97.4(7) 1_565 1_564 ?
N1 Na1 N4 133.7(8) . 1_564 ?
N1 Na1 N4 133.7(8) 1_565 1_554 ?
N1 Na1 N4 97.4(7) . 1_554 ?
N1 Na1 N1 68.9(9) 1_565 . ?
Na2 N5 Na2 68.8(8) 1_655 1_645 ?
Na1 N5 Na2 112.2(6) 1_556 1_645 ?
Na1 N5 Na2 112.2(6) 1_546 1_655 ?
Na1 N5 Na2 74.1(5) 1_546 1_645 ?
Na1 N5 Na2 74.1(5) 1_556 1_655 ?
Na1 N5 Na1 70.4(7) 1_556 1_546 ?
N4 N5 Na2 145.3(3) . 1_645 ?
N4 N5 Na2 145.3(3) . 1_655 ?
N4 N5 Na1 90.1(15) . 1_556 ?
N4 N5 Na1 90.1(15) . 1_546 ?
N1 N5 Na2 71.2(14) . 1_655 ?
N1 N5 Na2 71.2(14) . 1_645 ?
N1 N5 Na1 140.8(9) . 1_556 ?
N1 N5 Na1 140.8(9) . 1_546 ?
N1 N5 N4 108.5(16) . . ?
Na2 N2 Na2 71.5(5) 1_544 1_554 ?
Na2 N2 Na1 74.3(7) 1_544 1_545 ?
Na2 N2 Na1 74.3(7) 1_554 . ?
Na2 N2 Na1 112.5(13) 1_544 . ?
Na2 N2 Na1 112.5(13) 1_554 1_545 ?
Na1 N2 Na1 68.1(11) 1_545 . ?
N3 N2 Na2 91.4(11) . 1_554 ?
N3 N2 Na2 91.4(11) . 1_544 ?
N3 N2 Na1 145.4(7) . 1_545 ?
N3 N2 Na1 145.4(7) . . ?
N3 N2 N1 105(2) . . ?
N1 N2 Na2 140.9(10) . 1_554 ?
N1 N2 Na2 140.9(10) . 1_544 ?
N1 N2 Na1 72.1(15) . . ?
N1 N2 Na1 72.1(15) . 1_545 ?
Na2 N3 Na2 59.7(6) 1_544 1_554 ?
Na2 N3 Na2 121.8(3) 1_544 1_545 ?
Na2 N3 Na2 161.9(9) 1_554 1_545 ?
Na2 N3 Na2 121.8(3) 1_554 . ?
Na2 N3 Na2 50.3(5) . 1_545 ?
Na2 N3 Na2 161.9(9) 1_544 . ?
Na1 N3 Na2 68.0(5) 1_445 1_544 ?
Na1 N3 Na2 94.7(11) 1_445 . ?
Na1 N3 Na2 66.1(8) 1_445 1_545 ?
Na1 N3 Na2 101.2(6) 1_455 1_544 ?
Na1 N3 Na2 66.1(8) 1_455 . ?
Na1 N3 Na2 101.2(6) 1_445 1_554 ?
Na1 N3 Na2 94.7(11) 1_455 1_545 ?
Na1 N3 Na2 68.0(5) 1_455 1_554 ?
Na1 N3 Na1 69.8(7) 1_445 1_455 ?
N2 N3 Na2 58.4(11) . 1_554 ?
N2 N3 Na2 139.3(8) . 1_545 ?
N2 N3 Na2 58.4(11) . 1_544 ?
N2 N3 Na2 139.3(8) . . ?
N2 N3 Na1 125.9(13) . 1_445 ?
N2 N3 Na1 125.9(13) . 1_455 ?
N2 N3 N4 109.6(18) . . ?
N4 N3 Na2 145.8(9) . 1_544 ?
N4 N3 Na2 145.8(9) . 1_554 ?
N4 N3 Na2 44.0(13) . . ?
N4 N3 Na2 44.0(13) . 1_545 ?
N4 N3 Na1 110.1(19) . 1_455 ?
N4 N3 Na1 110.1(19) . 1_445 ?
Na2 N4 Na2 69.2(9) . 1_545 ?
Na2 N4 Na1 66.8(5) . 1_455 ?
Na2 N4 Na1 66.8(5) 1_545 1_445 ?
Na2 N4 Na1 67.7(6) 1_545 1_546 ?
Na2 N4 Na1 67.7(6) . 1_556 ?
Na2 N4 Na1 100.7(9) 1_545 1_556 ?
Na2 N4 Na1 95.6(8) 1_545 1_455 ?
Na2 N4 Na1 100.7(9) . 1_546 ?
Na2 N4 Na1 95.6(8) . 1_445 ?
Na1 N4 Na1 59.6(4) 1_556 1_546 ?
Na1 N4 Na1 51.2(3) 1_445 1_455 ?
Na1 N4 Na1 162.4(13) 1_546 1_455 ?
Na1 N4 Na1 162.4(13) 1_556 1_445 ?
Na1 N4 Na1 121.6(4) 1_556 1_455 ?
Na1 N4 Na1 121.6(4) 1_546 1_445 ?
N5 N4 Na2 126.7(10) . 1_545 ?
N5 N4 Na2 126.7(10) . . ?
N5 N4 Na1 137.6(15) . 1_445 ?
N5 N4 Na1 59.6(9) . 1_556 ?
N5 N4 Na1 59.6(9) . 1_546 ?
N5 N4 Na1 137.6(15) . 1_455 ?
N5 N4 N3 106(3) . . ?
N3 N4 Na2 112.0(14) . 1_545 ?
N3 N4 Na2 112.0(14) . . ?
N3 N4 Na1 145.0(12) . 1_546 ?
N3 N4 Na1 145.0(12) . 1_556 ?
N3 N4 Na1 45.1(12) . 1_445 ?
N3 N4 Na1 45.1(12) . 1_455 ?
Na2 N1 Na2 70.8(4) 1_655 1_645 ?
Na2 N1 Na1 82.0(7) 1_645 1_545 ?
Na2 N1 Na1 121.1(13) 1_655 1_545 ?
Na2 N1 Na1 82.0(7) 1_655 . ?
Na2 N1 Na1 121.1(13) 1_645 . ?
Na1 N1 Na1 68.9(9) 1_545 . ?
N5 N1 Na2 76.0(10) . 1_655 ?
N5 N1 Na2 76.0(10) . 1_645 ?
N5 N1 Na1 145.5(4) . 1_545 ?
N5 N1 Na1 145.5(4) . . ?
N5 N1 N2 110(3) . . ?
N2 N1 Na2 144.5(3) . 1_645 ?
N2 N1 Na2 144.5(3) . 1_655 ?
N2 N1 Na1 74.2(15) . . ?
N2 N1 Na1 74.2(15) . 1_545 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Na2 N5 N4 Na2 -52(4) 1_655 . . . ?
Na2 N5 N4 Na2 -141.7(19) 1_655 . . 1_545 ?
Na2 N5 N4 Na2 141.7(19) 1_645 . . . ?
Na2 N5 N4 Na2 52(4) 1_645 . . 1_545 ?
Na2 N5 N4 Na1 123.2(16) 1_655 . . 1_445 ?
Na2 N5 N4 Na1 -132(3) 1_655 . . 1_546 ?
Na2 N5 N4 Na1 61(2) 1_645 . . 1_546 ?
Na2 N5 N4 Na1 -123.2(16) 1_645 . . 1_455 ?
Na2 N5 N4 Na1 -44(4) 1_645 . . 1_445 ?
Na2 N5 N4 Na1 -61(2) 1_655 . . 1_556 ?
Na2 N5 N4 Na1 132(3) 1_645 . . 1_556 ?
Na2 N5 N4 Na1 44(4) 1_655 . . 1_455 ?
Na2 N5 N4 N3 83(3) 1_655 . . . ?
Na2 N5 N4 N3 -83(3) 1_645 . . . ?
Na2 N5 N1 Na2 -73.3(4) 1_645 . . 1_655 ?
Na2 N5 N1 Na2 73.3(4) 1_655 . . 1_645 ?
Na2 N5 N1 Na1 125(3) 1_655 . . 1_545 ?
Na2 N5 N1 Na1 -52(3) 1_655 . . . ?
Na2 N5 N1 Na1 52(3) 1_645 . . 1_545 ?
Na2 N5 N1 Na1 -125(3) 1_645 . . . ?
Na2 N5 N1 N2 -143.4(2) 1_655 . . . ?
Na2 N5 N1 N2 143.4(2) 1_645 . . . ?
Na2 N2 N3 Na2 -175.0(8) 1_544 . . . ?
Na2 N2 N3 Na2 -71.5(5) 1_544 . . 1_554 ?
Na2 N2 N3 Na2 71.5(5) 1_554 . . 1_544 ?
Na2 N2 N3 Na2 -103.5(12) 1_554 . . . ?
Na2 N2 N3 Na2 103.5(12) 1_544 . . 1_545 ?
Na2 N2 N3 Na2 175.0(8) 1_554 . . 1_545 ?
Na2 N2 N3 Na1 9.2(9) 1_544 . . 1_445 ?
Na2 N2 N3 Na1 -80.7(7) 1_544 . . 1_455 ?
Na2 N2 N3 Na1 80.7(7) 1_554 . . 1_445 ?
Na2 N2 N3 Na1 -9.2(9) 1_554 . . 1_455 ?
Na2 N2 N3 N4 -144.3(3) 1_554 . . . ?
Na2 N2 N3 N4 144.3(3) 1_544 . . . ?
Na2 N2 N1 Na2 154(2) 1_544 . . 1_655 ?
Na2 N2 N1 Na2 -154(2) 1_554 . . 1_645 ?
Na2 N2 N1 Na2 -18(7) 1_544 . . 1_645 ?
Na2 N2 N1 Na2 18(7) 1_554 . . 1_655 ?
Na2 N2 N1 Na1 -104(3) 1_554 . . 1_545 ?
Na2 N2 N1 Na1 32(3) 1_544 . . 1_545 ?
Na2 N2 N1 Na1 104(3) 1_544 . . . ?
Na2 N2 N1 Na1 -32(3) 1_554 . . . ?
Na2 N2 N1 N5 -112(3) 1_544 . . . ?
Na2 N2 N1 N5 112(3) 1_554 . . . ?
Na2 N3 N4 Na2 80(4) 1_554 . . . ?
Na2 N3 N4 Na2 75.5(17) . . . 1_545 ?
Na2 N3 N4 Na2 156(2) 1_554 . . 1_545 ?
Na2 N3 N4 Na2 -75.5(17) 1_545 . . . ?
Na2 N3 N4 Na2 -80(4) 1_544 . . 1_545 ?
Na2 N3 N4 Na2 -156(2) 1_544 . . . ?
Na2 N3 N4 Na1 -82(2) . . . 1_556 ?
Na2 N3 N4 Na1 75.3(7) . . . 1_445 ?
Na2 N3 N4 Na1 -75.3(7) 1_545 . . 1_455 ?
Na2 N3 N4 Na1 -158(4) 1_545 . . 1_556 ?
Na2 N3 N4 Na1 -155(4) 1_544 . . 1_455 ?
Na2 N3 N4 Na1 2(6) 1_544 . . 1_546 ?
Na2 N3 N4 Na1 -2(6) 1_554 . . 1_556 ?
Na2 N3 N4 Na1 -122.3(14) 1_554 . . 1_546 ?
Na2 N3 N4 Na1 -0.2(15) 1_545 . . 1_445 ?
Na2 N3 N4 Na1 158(4) . . . 1_546 ?
Na2 N3 N4 Na1 0.2(15) . . . 1_455 ?
Na2 N3 N4 Na1 82(2) 1_545 . . 1_546 ?
Na2 N3 N4 Na1 122.3(14) 1_544 . . 1_556 ?
Na2 N3 N4 Na1 -80(2) 1_544 . . 1_445 ?
Na2 N3 N4 Na1 155(4) 1_554 . . 1_445 ?
Na2 N3 N4 Na1 80(2) 1_554 . . 1_455 ?
Na2 N3 N4 N5 62(3) 1_544 . . . ?
Na2 N3 N4 N5 142.2(8) 1_545 . . . ?
Na2 N3 N4 N5 -62(3) 1_554 . . . ?
Na2 N3 N4 N5 -142.2(8) . . . . ?
Na1 N5 N4 Na2 -9.9(14) 1_546 . . 1_545 ?
Na1 N5 N4 Na2 80.3(11) 1_546 . . . ?
Na1 N5 N4 Na2 -80.3(11) 1_556 . . 1_545 ?
Na1 N5 N4 Na2 9.9(14) 1_556 . . . ?
Na1 N5 N4 Na1 175.3(12) 1_546 . . 1_455 ?
Na1 N5 N4 Na1 -70.4(7) 1_556 . . 1_546 ?
Na1 N5 N4 Na1 -105.0(15) 1_546 . . 1_445 ?
Na1 N5 N4 Na1 70.4(7) 1_546 . . 1_556 ?
Na1 N5 N4 Na1 -175.3(12) 1_556 . . 1_445 ?
Na1 N5 N4 Na1 105.0(15) 1_556 . . 1_455 ?
Na1 N5 N4 N3 144.8(3) 1_556 . . . ?
Na1 N5 N4 N3 -144.8(3) 1_546 . . . ?
Na1 N5 N1 Na2 -102(2) 1_546 . . 1_655 ?
Na1 N5 N1 Na2 102(2) 1_556 . . 1_645 ?
Na1 N5 N1 Na2 -29.0(19) 1_546 . . 1_645 ?
Na1 N5 N1 Na2 29.0(19) 1_556 . . 1_655 ?
Na1 N5 N1 Na1 23(4) 1_546 . . 1_545 ?
Na1 N5 N1 Na1 -154.3(11) 1_546 . . . ?
Na1 N5 N1 Na1 -23(4) 1_556 . . . ?
Na1 N5 N1 Na1 154.3(11) 1_556 . . 1_545 ?
Na1 N5 N1 N2 -114.3(19) 1_556 . . . ?
Na1 N5 N1 N2 114.3(19) 1_546 . . . ?
Na1 N2 N3 Na2 40(3) 1_545 . . 1_545 ?
Na1 N2 N3 Na2 63.8(18) . . . 1_554 ?
Na1 N2 N3 Na2 135(2) . . . 1_544 ?
Na1 N2 N3 Na2 -121.2(11) . . . 1_545 ?
Na1 N2 N3 Na2 -63.8(18) 1_545 . . 1_544 ?
Na1 N2 N3 Na2 121.2(11) 1_545 . . . ?
Na1 N2 N3 Na2 -135(2) 1_545 . . 1_554 ?
Na1 N2 N3 Na2 -40(3) . . . . ?
Na1 N2 N3 Na1 -144.5(13) 1_545 . . 1_455 ?
Na1 N2 N3 Na1 144.5(13) . . . 1_445 ?
Na1 N2 N3 Na1 -55(3) 1_545 . . 1_445 ?
Na1 N2 N3 Na1 55(3) . . . 1_455 ?
Na1 N2 N3 N4 -80.4(19) . . . . ?
Na1 N2 N3 N4 80(2) 1_545 . . . ?
Na1 N2 N1 Na2 122(4) 1_545 . . 1_655 ?
Na1 N2 N1 Na2 -122(4) . . . 1_645 ?
Na1 N2 N1 Na2 50(4) . . . 1_655 ?
Na1 N2 N1 Na2 -50(4) 1_545 . . 1_645 ?
Na1 N2 N1 Na1 -72.1(9) . . . 1_545 ?
Na1 N2 N1 Na1 72.1(9) 1_545 . . . ?
Na1 N2 N1 N5 -144.0(5) 1_545 . . . ?
Na1 N2 N1 N5 144.0(5) . . . . ?
Na1 N3 N4 Na2 75.3(7) 1_455 . . 1_545 ?
Na1 N3 N4 Na2 -0.2(15) 1_455 . . . ?
Na1 N3 N4 Na2 -75.3(7) 1_445 . . . ?
Na1 N3 N4 Na2 0.2(15) 1_445 . . 1_545 ?
Na1 N3 N4 Na1 157(2) 1_455 . . 1_546 ?
Na1 N3 N4 Na1 -75.1(17) 1_445 . . 1_455 ?
Na1 N3 N4 Na1 82(4) 1_445 . . 1_546 ?
Na1 N3 N4 Na1 75.1(17) 1_455 . . 1_445 ?
Na1 N3 N4 Na1 -82(4) 1_455 . . 1_556 ?
Na1 N3 N4 Na1 -157(2) 1_445 . . 1_556 ?
Na1 N3 N4 N5 142.5(8) 1_445 . . . ?
Na1 N3 N4 N5 -142.5(8) 1_455 . . . ?
N2 N3 N4 Na2 -142.2(8) . . . 1_545 ?
N2 N3 N4 Na2 142.2(8) . . . . ?
N2 N3 N4 Na1 60(3) . . . 1_556 ?
N2 N3 N4 Na1 -142.5(8) . . . 1_445 ?
N2 N3 N4 Na1 -60(3) . . . 1_546 ?
N2 N3 N4 Na1 142.5(8) . . . 1_455 ?
N2 N3 N4 N5 0.000(4) . . . . ?
N3 N2 N1 Na2 -94(4) . . . 1_655 ?
N3 N2 N1 Na2 94(4) . . . 1_645 ?
N3 N2 N1 Na1 144.0(5) . . . 1_545 ?
N3 N2 N1 Na1 -144.0(5) . . . . ?
N3 N2 N1 N5 0.000(4) . . . . ?
N4 N5 N1 Na2 143.4(2) . . . 1_655 ?
N4 N5 N1 Na2 -143.4(2) . . . 1_645 ?
N4 N5 N1 Na1 -91(3) . . . 1_545 ?
N4 N5 N1 Na1 91(3) . . . . ?
N4 N5 N1 N2 0.000(5) . . . . ?
N1 N5 N4 Na2 -134.9(12) . . . . ?
N1 N5 N4 Na2 134.9(12) . . . 1_545 ?
N1 N5 N4 Na1 39.8(13) . . . 1_445 ?
N1 N5 N4 Na1 -144.8(3) . . . 1_556 ?
N1 N5 N4 Na1 144.8(3) . . . 1_546 ?
N1 N5 N4 Na1 -39.8(13) . . . 1_455 ?
N1 N5 N4 N3 0.000(4) . . . . ?
N1 N2 N3 Na2 40.7(10) . . . . ?
N1 N2 N3 Na2 144.3(3) . . . 1_554 ?
N1 N2 N3 Na2 -40.7(10) . . . 1_545 ?
N1 N2 N3 Na2 -144.3(3) . . . 1_544 ?
N1 N2 N3 Na1 135.1(8) . . . 1_455 ?
N1 N2 N3 Na1 -135.1(8) . . . 1_445 ?
N1 N2 N3 N4 0.000(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.075
_oxdiff_exptl_absorpt_empirical_full_min 0.684

# start Validation Reply Form
_vrf_PLAT029_Na2N5_50GPa         
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.336 Why?  
RESPONSE: dataset collected in a diamond anvil cell
;
_vrf_PLAT089_Na2N5_50GPa         
;
PROBLEM: Poor Data / Parameter Ratio (Zmax < 18) ........       3.74 Note  
RESPONSE: dataset collected in a diamond anvil cell
;
_vrf_PLAT112_Na2N5_50GPa         
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem         m        100 %Fit  
RESPONSE: higher symmetry Cmmm suggested by platon Addsymm
was tested and didn't lead to a chemically reasonable model
;
_vrf_PLAT149_Na2N5_50GPa         
;
PROBLEM: s.u. on the   beta    Angle is Too Large .......       0.30 Degree
RESPONSE: dataset collected in a diamond anvil cell
;
_vrf_PLAT911_Na2N5_50GPa         
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600         74 Report
RESPONSE: dataset collected in a diamond anvil cell
;
# end Validation Reply Form
