# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_SNP_H2O_MeOH_solvate
_database_code_depnum_ccdc_archive 'CCDC 2440144'
loop_
_audit_author_name
_audit_author_address
'Lauren Hatcher'
;Cardiff University
United Kingdom
;
_audit_update_record             
;
2025-04-01 deposited with the CCDC.	2025-06-24 downloaded from the CCDC.
;
_audit_creation_date             2025-03-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H6 Fe N6 Na2 O3'
_chemical_formula_sum            'C6 H6 Fe N6 Na2 O3'
_chemical_formula_weight         312.00
_chemical_melting_point          ?
_chemical_oxdiff_formula         C6H6FeN6Na2O3
_chemical_oxdiff_usercomment     '100K collection of 311a'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   12.9370(4)
_cell_length_b                   7.8904(2)
_cell_length_c                   24.4181(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.462(4)
_cell_angle_gamma                90
_cell_volume                     2413.57(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4285
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.4340
_cell_measurement_theta_min      3.7500
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.863
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.141a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7110
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.077
_diffrn_reflns_theta_max         67.077
_diffrn_reflns_theta_min         3.739
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    102.00 158.00   0.50    0.58    --  107.00  30.00-120.00  112
  2  ω     96.00 130.00   0.50    0.58    --  107.00  30.00  30.00   68
  3  ω    144.00 169.00   0.50    0.58    --  107.00  30.00  30.00   50
  4  ω    128.00 176.00   0.50    0.58    --  107.00  30.00 150.00   96
  5  ω     96.00 123.00   0.50    0.58    --  107.00  30.00 150.00   54
  6  ω    100.00 177.00   0.50    0.58    --  107.00  15.00 -60.00  154
  7  ω     36.00  70.00   0.50    0.58    --  107.00 -77.00-120.00   68
  8  ω     84.00 109.00   0.50    0.58    --  107.00 -77.00-120.00   50
  9  ω     55.00  84.00   0.50    0.14    --   48.98-125.00-145.00   58
 10  ω     82.00 112.00   0.50    0.58    --  107.00-125.00-120.00   60
 11  ω     54.00  80.00   0.50    0.58    --  107.00-125.00-120.00   52
 12  ω     37.00  67.00   0.50    0.58    --  107.00 -95.00 -60.00   60
 13  ω     74.00 101.00   0.50    0.58    --  107.00 -95.00 -60.00   54
 14  ω     51.00  97.00   0.50    0.58    --  107.00 -95.00  60.00   92
 15  ω     69.00 112.00   0.50    0.58    --  107.00-125.00 120.00   86
 16  ω     35.00 106.00   0.50    0.58    --  107.00 -77.00 150.00  142
 17  ω   -113.00  -1.00   0.50    0.14    --  -48.98   0.00 -30.00  224
 18  ω    -27.00   1.00   0.50    0.14    --  -48.98  38.00 -30.00   56
 19  ω    -19.00  25.00   0.50    0.14    --  -48.98  19.00-180.00   88
 20  ω    -67.00 -32.00   0.50    0.58    -- -104.50  61.00   0.00   70
 21  ω   -173.00-136.00   0.50    0.58    -- -104.50 -15.00  30.00   74
 22  ω   -165.00-139.00   0.50    0.58    -- -104.50 -61.00 -60.00   52
 23  ω   -116.00 -90.00   0.50    0.58    -- -104.50 -61.00 -60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
;
CrysAlisPro convention (1999,Acta A55,543-557)
;
_diffrn_orient_matrix_UB_11      0.1226267000
_diffrn_orient_matrix_UB_12      -0.0119311000
_diffrn_orient_matrix_UB_13      0.0195148000
_diffrn_orient_matrix_UB_21      -0.0053963000
_diffrn_orient_matrix_UB_22      0.0259718000
_diffrn_orient_matrix_UB_23      0.0617471000
_diffrn_orient_matrix_UB_31      -0.0081082000
_diffrn_orient_matrix_UB_32      -0.1931078000
_diffrn_orient_matrix_UB_33      0.0071477000
_diffrn_oxdiff_digest_hkl        
;
013e169c0a13caecaf2b87398c2dd8a5191077
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1900
_reflns_number_total             2128
_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 1.171.43.141a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.141a 64-bit (release 04-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2128
_refine_ls_number_restraints     129
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0290
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0496P)²+3.6138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0875
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  {H2A,H2B,H3} of C6
 At 1.5 times of:
  {H6A,H6B,H6C} of C6
2. Restrained distances
 O3-H3
 0.95 with sigma of 0.02
 H2A-O2
 0.95 with sigma of 0.02
 O2-H2B
 0.95 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4.a Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_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
Fe1 Fe 0.27814(2) 0.49381(3) 0.60789(2) 0.00983(14) Uani 1 1 d . . . . .
Na1 Na 0.250000 0.97664(15) 0.500000 0.0179(3) Uani 1 2 d S T P . .
Na2 Na 0.500000 1.000000 0.500000 0.0139(3) Uani 1 2 d S . P . .
Na3 Na 0.48112(7) 0.98727(9) 0.74842(4) 0.0138(2) Uani 1 1 d . . . . .
O1 O 0.44454(14) 0.5135(2) 0.55360(8) 0.0232(4) Uani 1 1 d . . . . .
O2 O 0.41340(15) 0.99981(19) 0.57849(8) 0.0228(4) Uani 1 1 d D . . . .
O3 O 0.57275(13) 0.9171(2) 0.67842(7) 0.0224(4) Uani 1 1 d D . . . .
N1 N 0.37541(15) 0.50655(18) 0.57384(8) 0.0130(4) Uani 1 1 d . . . . .
N2 N 0.14800(15) 0.2064(2) 0.53609(8) 0.0173(4) Uani 1 1 d . . . . .
N3 N 0.40104(15) 0.2236(2) 0.69028(8) 0.0188(4) Uani 1 1 d . . . . .
N4 N 0.10798(16) 0.4637(3) 0.67678(9) 0.0196(4) Uani 1 1 d . . . . .
N5 N 0.38184(15) 0.7483(2) 0.70103(8) 0.0190(4) Uani 1 1 d . . . . .
N6 N 0.13789(15) 0.7769(2) 0.53913(8) 0.0168(4) Uani 1 1 d . . . . .
C1 C 0.19567(16) 0.3166(3) 0.56144(9) 0.0126(4) Uani 1 1 d . . . . .
C2 C 0.35301(17) 0.3221(3) 0.65915(9) 0.0134(4) Uani 1 1 d . . . . .
C3 C 0.34174(17) 0.6586(3) 0.66500(9) 0.0139(4) Uani 1 1 d . . . . .
C4 C 0.18870(16) 0.6697(3) 0.56449(9) 0.0128(4) Uani 1 1 d . . . . .
C5 C 0.17049(19) 0.4760(3) 0.65074(10) 0.0149(4) Uani 1 1 d . . . . .
C6 C 0.6649(2) 1.0180(3) 0.67908(12) 0.0239(5) Uani 1 1 d . . . . .
H6A H 0.692543 0.988891 0.646403 0.036 Uiso 1 1 calc R U . . .
H6B H 0.719854 0.996051 0.713998 0.036 Uiso 1 1 calc R U . . .
H6C H 0.645281 1.138228 0.677281 0.036 Uiso 1 1 calc R U . . .
H2A H 0.446(2) 0.923(3) 0.6045(11) 0.029 Uiso 1 1 d D U . . .
H2B H 0.410(2) 1.100(3) 0.5981(11) 0.029 Uiso 1 1 d D U . . .
H3 H 0.595(2) 0.800(2) 0.6810(12) 0.029 Uiso 1 1 d D U . . .


_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
Fe1 N1 1.676(2) . ?
Fe1 C1 1.943(2) . ?
Fe1 C2 1.933(2) . ?
Fe1 C3 1.933(2) . ?
Fe1 C4 1.943(2) . ?
Fe1 C5 1.945(2) . ?
Na1 Na2 3.23950(12) 2_556 ?
Na1 Na2 3.23950(12) . ?
Na1 O2 2.4803(19) 2_556 ?
Na1 O2 2.4803(19) . ?
Na1 N2 2.527(2) 2_566 ?
Na1 N2 2.527(2) 1_565 ?
Na1 N6 2.488(2) . ?
Na1 N6 2.488(2) 2_556 ?
Na1 C4 3.098(2) 2_556 ?
Na2 O2 2.4498(19) . ?
Na2 O2 2.4497(19) 5_676 ?
Na2 N2 2.5003(19) 2_566 ?
Na2 N2 2.5003(19) 6_665 ?
Na2 N6 2.5184(19) 6_675 ?
Na2 N6 2.5184(19) 2_556 ?
Na3 Na3 3.9737(2) 4_556 ?
Na3 Na3 3.9737(2) 4_546 ?
Na3 O3 2.3761(18) . ?
Na3 N3 2.415(2) 1_565 ?
Na3 N3 2.785(2) 4_556 ?
Na3 N4 2.422(2) 7_566 ?
Na3 N5 2.408(2) . ?
Na3 N5 2.796(2) 4_556 ?
Na3 C2 2.996(2) 4_556 ?
Na3 C3 3.021(2) 4_556 ?
O1 N1 1.126(3) . ?
O2 H2A 0.903(18) . ?
O2 H2B 0.930(18) . ?
O3 C6 1.430(3) . ?
O3 H3 0.963(17) . ?
N2 C1 1.153(3) . ?
N3 C2 1.154(3) . ?
N4 C5 1.151(3) . ?
N5 C3 1.148(3) . ?
N6 C4 1.152(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

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 Fe1 C1 97.15(9) . . ?
N1 Fe1 C2 92.66(9) . . ?
N1 Fe1 C3 94.61(9) . . ?
N1 Fe1 C4 96.05(9) . . ?
N1 Fe1 C5 177.20(9) . . ?
C1 Fe1 C5 84.24(9) . . ?
C2 Fe1 C1 89.24(9) . . ?
C2 Fe1 C3 87.14(9) . . ?
C2 Fe1 C4 171.05(9) . . ?
C2 Fe1 C5 84.92(9) . . ?
C3 Fe1 C1 167.84(9) . . ?
C3 Fe1 C4 90.08(9) . . ?
C3 Fe1 C5 83.88(9) . . ?
C4 Fe1 C1 91.74(10) . . ?
C4 Fe1 C5 86.33(9) . . ?
Na2 Na1 Na2 173.48(4) . 2_556 ?
O2 Na1 Na2 48.51(4) 2_556 2_556 ?
O2 Na1 Na2 130.85(4) 2_556 . ?
O2 Na1 Na2 48.52(4) . . ?
O2 Na1 Na2 130.85(4) . 2_556 ?
O2 Na1 O2 171.55(9) 2_556 . ?
O2 Na1 N2 95.52(6) 2_556 2_566 ?
O2 Na1 N2 95.52(6) . 1_565 ?
O2 Na1 N2 78.35(6) 2_556 1_565 ?
O2 Na1 N2 78.35(6) . 2_566 ?
O2 Na1 N6 102.47(6) . . ?
O2 Na1 N6 82.96(6) 2_556 . ?
O2 Na1 N6 82.96(6) . 2_556 ?
O2 Na1 N6 102.47(6) 2_556 2_556 ?
O2 Na1 C4 86.66(6) 2_556 2_556 ?
O2 Na1 C4 99.99(6) . 2_556 ?
N2 Na1 Na2 49.52(4) 2_566 . ?
N2 Na1 Na2 49.52(4) 1_565 2_556 ?
N2 Na1 Na2 124.58(5) 2_566 2_556 ?
N2 Na1 Na2 124.58(5) 1_565 . ?
N2 Na1 N2 88.32(9) 2_566 1_565 ?
N2 Na1 C4 163.81(6) 1_565 2_556 ?
N2 Na1 C4 99.29(6) 2_566 2_556 ?
N6 Na1 Na2 50.09(4) . 2_556 ?
N6 Na1 Na2 50.09(4) 2_556 . ?
N6 Na1 Na2 135.53(5) 2_556 2_556 ?
N6 Na1 Na2 135.53(5) . . ?
N6 Na1 N2 173.45(7) . 2_566 ?
N6 Na1 N2 85.14(7) 2_556 2_566 ?
N6 Na1 N2 173.45(7) 2_556 1_565 ?
N6 Na1 N2 85.14(7) . 1_565 ?
N6 Na1 N6 101.41(10) 2_556 . ?
N6 Na1 C4 20.29(6) 2_556 2_556 ?
N6 Na1 C4 87.01(7) . 2_556 ?
C4 Na1 Na2 115.26(5) 2_556 2_556 ?
C4 Na1 Na2 70.26(4) 2_556 . ?
Na1 Na2 Na1 180.00(4) 5_676 . ?
O2 Na2 Na1 130.67(4) 5_676 . ?
O2 Na2 Na1 49.33(4) 5_676 5_676 ?
O2 Na2 Na1 49.33(4) . . ?
O2 Na2 Na1 130.67(4) . 5_676 ?
O2 Na2 O2 180.0 5_676 . ?
O2 Na2 N2 100.57(6) . 6_665 ?
O2 Na2 N2 79.43(6) 5_676 6_665 ?
O2 Na2 N2 100.57(6) 5_676 2_566 ?
O2 Na2 N2 79.43(6) . 2_566 ?
O2 Na2 N6 82.96(6) 5_676 6_675 ?
O2 Na2 N6 82.96(6) . 2_556 ?
O2 Na2 N6 97.04(6) 5_676 2_556 ?
O2 Na2 N6 97.04(6) . 6_675 ?
N2 Na2 Na1 50.24(5) 6_665 5_676 ?
N2 Na2 Na1 129.76(5) 6_665 . ?
N2 Na2 Na1 50.24(5) 2_566 . ?
N2 Na2 Na1 129.76(5) 2_566 5_676 ?
N2 Na2 N2 180.0 6_665 2_566 ?
N2 Na2 N6 85.06(7) 2_566 2_556 ?
N2 Na2 N6 85.06(7) 6_665 6_675 ?
N2 Na2 N6 94.94(7) 6_665 2_556 ?
N2 Na2 N6 94.94(7) 2_566 6_675 ?
N6 Na2 Na1 49.28(5) 6_675 5_676 ?
N6 Na2 Na1 130.72(5) 2_556 5_676 ?
N6 Na2 Na1 49.28(5) 2_556 . ?
N6 Na2 Na1 130.72(5) 6_675 . ?
N6 Na2 N6 180.0 6_675 2_556 ?
Na3 Na3 Na3 166.27(5) 4_556 4_546 ?
O3 Na3 Na3 72.64(5) . 4_546 ?
O3 Na3 Na3 99.46(5) . 4_556 ?
O3 Na3 N3 84.73(6) . 4_556 ?
O3 Na3 N3 88.56(7) . 1_565 ?
O3 Na3 N4 175.30(7) . 7_566 ?
O3 Na3 N5 76.93(7) . . ?
O3 Na3 N5 96.55(6) . 4_556 ?
O3 Na3 C2 92.77(6) . 4_556 ?
O3 Na3 C3 100.38(6) . 4_556 ?
N3 Na3 Na3 133.10(6) 4_556 4_556 ?
N3 Na3 Na3 43.73(5) 1_565 4_556 ?
N3 Na3 Na3 144.16(6) 1_565 4_546 ?
N3 Na3 Na3 36.83(4) 4_556 4_546 ?
N3 Na3 N3 171.86(4) 1_565 4_556 ?
N3 Na3 N4 96.03(7) 1_565 7_566 ?
N3 Na3 N5 79.76(6) 1_565 4_556 ?
N3 Na3 N5 96.41(6) 4_556 4_556 ?
N3 Na3 C2 22.65(6) 4_556 4_556 ?
N3 Na3 C2 154.18(7) 1_565 4_556 ?
N3 Na3 C3 101.84(7) 1_565 4_556 ?
N3 Na3 C3 74.95(6) 4_556 4_556 ?
N4 Na3 Na3 84.62(6) 7_566 4_556 ?
N4 Na3 Na3 102.90(6) 7_566 4_546 ?
N4 Na3 N3 90.78(7) 7_566 4_556 ?
N4 Na3 N5 85.31(7) 7_566 4_556 ?
N4 Na3 C2 83.55(7) 7_566 4_556 ?
N4 Na3 C3 79.72(7) 7_566 4_556 ?
N5 Na3 Na3 146.58(6) . 4_556 ?
N5 Na3 Na3 43.98(5) . 4_546 ?
N5 Na3 Na3 131.43(5) 4_556 4_546 ?
N5 Na3 Na3 36.74(4) 4_556 4_556 ?
N5 Na3 N3 80.10(6) . 4_556 ?
N5 Na3 N3 102.88(7) . 1_565 ?
N5 Na3 N4 100.96(7) . 7_566 ?
N5 Na3 N5 172.80(5) . 4_556 ?
N5 Na3 C2 102.54(7) . 4_556 ?
N5 Na3 C2 74.47(6) 4_556 4_556 ?
N5 Na3 C3 22.33(6) 4_556 4_556 ?
N5 Na3 C3 155.05(7) . 4_556 ?
C2 Na3 Na3 110.85(5) 4_556 4_556 ?
C2 Na3 Na3 59.47(5) 4_556 4_546 ?
C2 Na3 C3 52.57(7) 4_556 4_556 ?
C3 Na3 Na3 58.28(5) 4_556 4_556 ?
C3 Na3 Na3 111.25(5) 4_556 4_546 ?
Na1 O2 H2A 130.6(19) . . ?
Na1 O2 H2B 108.5(18) . . ?
Na2 O2 Na1 82.15(6) . . ?
Na2 O2 H2A 109.2(19) . . ?
Na2 O2 H2B 119.6(18) . . ?
H2A O2 H2B 106(3) . . ?
Na3 O3 H3 111.5(17) . . ?
C6 O3 Na3 115.22(14) . . ?
C6 O3 H3 107.6(17) . . ?
O1 N1 Fe1 176.37(19) . . ?
Na2 N2 Na1 80.24(6) 2_546 1_545 ?
C1 N2 Na1 118.20(15) . 1_545 ?
C1 N2 Na2 160.11(16) . 2_546 ?
Na3 N3 Na3 99.44(6) 1_545 4_546 ?
C2 N3 Na3 171.33(17) . 1_545 ?
C2 N3 Na3 89.04(15) . 4_546 ?
C5 N4 Na3 159.32(18) . 7_566 ?
Na3 N5 Na3 99.28(6) . 4_546 ?
C3 N5 Na3 159.43(18) . . ?
C3 N5 Na3 89.94(15) . 4_546 ?
Na1 N6 Na2 80.63(6) . 2_556 ?
C4 N6 Na1 111.25(15) . . ?
C4 N6 Na2 166.40(17) . 2_556 ?
N2 C1 Fe1 176.73(19) . . ?
Fe1 C2 Na3 109.36(8) . 4_546 ?
N3 C2 Fe1 177.39(19) . . ?
N3 C2 Na3 68.31(14) . 4_546 ?
Fe1 C3 Na3 108.41(8) . 4_546 ?
N5 C3 Fe1 175.87(19) . . ?
N5 C3 Na3 67.73(14) . 4_546 ?
N6 C4 Fe1 178.19(19) . . ?
N4 C5 Fe1 178.8(2) . . ?
O3 C6 H6A 109.5 . . ?
O3 C6 H6B 109.5 . . ?
O3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

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
Na3 N5 C3 Na3 117.2(5) . . . 4_546 ?

_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 2.078
_oxdiff_exptl_absorpt_empirical_full_min 0.641
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol, ethanol'
_chemical_properties_physical    
Moisture-sensitive,Hygroscopic,Light-sensitive,Photo-sensitive
