# Supplementary Information (SI) for Chemical Science.
# 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_MUV-25_zni
_database_code_depnum_ccdc_archive 'CCDC 2373266'
loop_
_audit_author_name
_audit_author_address
'Guillermo Minguez Espallargas'
;ICMol, University of Valencia
Spain
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2025-03-26 downloaded from the CCDC.
;
_audit_creation_date             2024-04-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H12 Fe0.667 N8 Zn1.333'
_chemical_formula_sum            'C12 H12 Fe0.67 N8 Zn1.33'
_chemical_formula_weight         392.69
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
Zn Zn -1.5491 0.6778 '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      tetragonal
_space_group_IT_number           110
_space_group_name_H-M_alt        'I 41 c d'
_space_group_name_Hall           'I 4bw -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-y, x+1/2, z+1/4'
'y+1/2, -x, z+3/4'
'x, -y, z+1/2'
'-x+1/2, y+1/2, z'
'-y, -x+1/2, z+3/4'
'y+1/2, x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1, z+1'
'-y+1/2, x+1, z+3/4'
'y+1, -x+1/2, z+5/4'
'x+1/2, -y+1/2, z+1'
'-x+1, y+1, z+1/2'
'-y+1/2, -x+1, z+5/4'
'y+1, x+1/2, z+3/4'

_cell_length_a                   23.4527(4)
_cell_length_b                   23.4527(4)
_cell_length_c                   12.5316(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6892.7(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    11001
_cell_measurement_temperature    120.1(4)
_cell_measurement_theta_max      74.2750
_cell_measurement_theta_min      3.7290
_shelx_estimated_absorpt_T_max   0.726
_shelx_estimated_absorpt_T_min   0.610
_exptl_absorpt_coefficient_mu    6.854
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.71a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3157
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1000
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34407
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.154
_diffrn_reflns_theta_min         3.769
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.1(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -111.00 -30.00   0.50   30.00    -- -103.00  29.00 116.00  162
  2  ω   -174.00 -95.00   0.50   30.00    -- -103.00 -29.00 -44.00  158
  3  ω     42.00 121.00   0.50   10.00    --   48.69  29.00 116.00  158
  4  ω     99.00 178.00   0.50   30.00    --  107.50  29.00 116.00  158
  5  ω   -121.00 -41.00   0.50   10.00    --  -48.69 -29.00 -44.00  160
  6  ω    -56.00  24.00   0.50   10.00    --  -48.69  29.00 116.00  160
  7  ω     35.00 116.00   0.50   30.00    --  107.50 -29.00 -44.00  162
  8  ω    -24.00  56.00   0.50   10.00    --   48.69 -29.00 -44.00  160
  9  ω     36.00 105.00   0.50   30.00    --  107.50 -95.00  90.00  138
 10  ω     36.00 105.00   0.50   30.00    --  107.50 -95.00 150.00  138
 11  ω     36.00 105.00   0.50   30.00    --  107.50 -95.00  30.00  138
 12  ω    -91.00 -65.00   0.50   30.00    -- -103.00  30.00-180.00   52
 13  ω     36.00  95.00   0.50   30.00    --  107.50 -30.00-150.00  118
 14  ω     42.00 127.00   0.50   30.00    --  107.50 -77.00 150.00  170
 15  ω     52.00 105.00   0.50   30.00    --  107.50 -95.00 120.00  106
 16  ω   -115.00 -75.00   0.50   10.00    --  -48.69-125.00  30.00   80
 17  ω     35.00  77.00   0.50   30.00    --  107.50 -15.00   0.00   84
 18  ω     80.00 113.00   0.50   30.00    --  107.50 -15.00   0.00   66
 19  ω   -118.00 -73.00   0.50   10.00    --  -48.69-125.00 -90.00   90
 20  ω    103.00 129.00   0.50   30.00    --  107.50  45.00 -30.00   52
 21  ω    143.00 178.00   0.50   30.00    --  107.50  45.00 -30.00   70
 22  ω     88.00 135.00   0.50   30.00    --  107.50  77.00 150.00   94
 23  ω     59.00  85.00   0.50   30.00    --  107.50 -61.00  30.00   52
 24  ω     95.00 121.00   0.50   30.00    --  107.50 -61.00  30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0199514000
_diffrn_orient_matrix_UB_12      0.0239073000
_diffrn_orient_matrix_UB_13      -0.1082604000
_diffrn_orient_matrix_UB_21      -0.0147791000
_diffrn_orient_matrix_UB_22      0.0571457000
_diffrn_orient_matrix_UB_23      0.0538016000
_diffrn_orient_matrix_UB_31      0.0608301000
_diffrn_orient_matrix_UB_32      0.0217953000
_diffrn_orient_matrix_UB_33      -0.0223773000
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                3061
_reflns_number_total             3653
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.71a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.71a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.71a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.33(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3653
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      0.986
_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)+(0.0724P)²+9.6057P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1199
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.67(3)
 0.33(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Shared sites
{Zn1, Fe1}
{Zn2, Fe2}
4. Uiso/Uaniso restraints and constraints
Uanis(Zn1) = Uanis(Fe1)
Uanis(Zn2) = Uanis(Fe2)
5. Others
 Fixed Sof: Zn1(0.66667) Fe1(0.33333) Zn2(0.66667) Fe2(0.33333)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C12(H12), C14(H14), C15(H15), C22(H22), C24(H24),
 C25(H25), C32(H32), C34(H34), C35(H35)
;
_atom_sites_solution_hydrogens   geom
_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
Zn1 Zn 0.64692(4) 0.59840(4) 0.50792(7) 0.0359(3) Uani 0.6667 1 d . . P . .
Fe1 Fe 0.64692(4) 0.59840(4) 0.50792(7) 0.0359(3) Uani 0.3333 1 d . . P . .
N1 N 0.7055(2) 0.6260(2) 0.6116(4) 0.0356(12) Uani 1 1 d . . . . .
Zn2 Zn 0.84950(4) 0.60464(4) 0.80199(6) 0.0376(3) Uani 0.6667 1 d . . P . .
Fe2 Fe 0.84950(4) 0.60464(4) 0.80199(6) 0.0376(3) Uani 0.3333 1 d . . P . .
C2 C 0.7516(3) 0.5990(2) 0.6465(7) 0.0354(12) Uani 1 1 d . . . . .
H2 H 0.762768 0.562309 0.621957 0.042 Uiso 1 1 calc R U . . .
N3 N 0.7806(2) 0.6285(2) 0.7197(5) 0.0358(11) Uani 1 1 d . . . . .
C4 C 0.7506(3) 0.6786(3) 0.7307(6) 0.0409(14) Uani 1 1 d . . . . .
H4 H 0.760438 0.709126 0.777076 0.049 Uiso 1 1 calc R U . . .
C5 C 0.7054(3) 0.6774(3) 0.6657(5) 0.0402(15) Uani 1 1 d . . . . .
H5 H 0.677869 0.706801 0.657966 0.048 Uiso 1 1 calc R U . . .
N11 N 0.6525(3) 0.6411(3) 0.3709(5) 0.0423(14) Uani 1 1 d . . . . .
C12 C 0.6430(3) 0.6218(3) 0.2735(6) 0.0435(15) Uani 1 1 d . . . . .
H12 H 0.639958 0.582281 0.258215 0.052 Uiso 1 1 calc R U . . .
N13 N 0.6380(3) 0.6613(3) 0.1988(6) 0.0438(14) Uani 1 1 d . . . . .
C14 C 0.6444(4) 0.7112(3) 0.2546(7) 0.066(2) Uani 1 1 d . . . . .
H14 H 0.643165 0.748368 0.224369 0.080 Uiso 1 1 calc R U . . .
C15 C 0.6528(4) 0.6995(3) 0.3591(7) 0.064(2) Uani 1 1 d . . . . .
H15 H 0.657941 0.726705 0.414492 0.077 Uiso 1 1 calc R U . . .
N21 N 0.5706(2) 0.6181(2) 0.5720(5) 0.0403(12) Uani 1 1 d . . . . .
C22 C 0.5214(3) 0.6225(3) 0.5223(7) 0.0429(16) Uani 1 1 d . . . . .
H22 H 0.516584 0.612928 0.449211 0.051 Uiso 1 1 calc R U . . .
N23 N 0.4784(2) 0.6418(2) 0.5836(5) 0.0406(14) Uani 1 1 d . . . . .
C24 C 0.5035(4) 0.6512(4) 0.6808(7) 0.063(2) Uani 1 1 d . . . . .
H24 H 0.484861 0.665606 0.742521 0.076 Uiso 1 1 calc R U . . .
C25 C 0.5592(4) 0.6367(5) 0.6740(7) 0.066(3) Uani 1 1 d . . . . .
H25 H 0.586183 0.639010 0.730424 0.079 Uiso 1 1 calc R U . . .
N31 N 0.6519(2) 0.5148(2) 0.4750(5) 0.0370(13) Uani 1 1 d . . . . .
C32 C 0.6229(3) 0.4743(3) 0.5256(6) 0.0403(15) Uani 1 1 d . . . . .
H32 H 0.599117 0.481303 0.585522 0.048 Uiso 1 1 calc R U . . .
N33 N 0.6310(2) 0.4226(2) 0.4831(5) 0.0400(13) Uani 1 1 d . . . . .
C34 C 0.6670(3) 0.4310(3) 0.3988(6) 0.0441(16) Uani 1 1 d . . . . .
H34 H 0.680474 0.402548 0.351156 0.053 Uiso 1 1 calc R U . . .
C35 C 0.6799(3) 0.4872(3) 0.3951(6) 0.0442(17) Uani 1 1 d . . . . .
H35 H 0.704671 0.504628 0.344747 0.053 Uiso 1 1 calc R 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
Zn1 N1 1.999(5) . ?
Zn1 N11 1.993(7) . ?
Zn1 N21 2.016(6) . ?
Zn1 N31 2.006(5) . ?
N1 C2 1.327(9) . ?
N1 C5 1.382(8) . ?
Zn2 N3 1.997(5) . ?
Zn2 N13 2.015(7) 11_645 ?
Zn2 N23 1.998(6) 15_654 ?
Zn2 N33 2.016(6) 8 ?
C2 H2 0.9500 . ?
C2 N3 1.336(9) . ?
N3 C4 1.377(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.338(9) . ?
C5 H5 0.9500 . ?
N11 C12 1.320(10) . ?
N11 C15 1.378(9) . ?
C12 H12 0.9500 . ?
C12 N13 1.321(10) . ?
N13 C14 1.373(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.353(12) . ?
C15 H15 0.9500 . ?
N21 C22 1.315(9) . ?
N21 C25 1.376(11) . ?
C22 H22 0.9500 . ?
C22 N23 1.345(9) . ?
N23 C24 1.370(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.354(12) . ?
C25 H25 0.9500 . ?
N31 C32 1.330(8) . ?
N31 C35 1.362(9) . ?
C32 H32 0.9500 . ?
C32 N33 1.339(9) . ?
N33 C34 1.367(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.353(11) . ?
C35 H35 0.9500 . ?

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 Zn1 N21 106.1(2) . . ?
N1 Zn1 N31 114.2(2) . . ?
N11 Zn1 N1 110.6(2) . . ?
N11 Zn1 N21 106.7(3) . . ?
N11 Zn1 N31 108.1(3) . . ?
N31 Zn1 N21 110.9(2) . . ?
C2 N1 Zn1 128.3(4) . . ?
C2 N1 C5 104.9(5) . . ?
C5 N1 Zn1 126.8(4) . . ?
N3 Zn2 N13 105.2(2) . 11_645 ?
N3 Zn2 N23 117.3(2) . 15_654 ?
N3 Zn2 N33 112.4(2) . 8 ?
N13 Zn2 N33 112.2(3) 11_645 8 ?
N23 Zn2 N13 102.2(3) 15_654 11_645 ?
N23 Zn2 N33 107.2(2) 15_654 8 ?
N1 C2 H2 123.4 . . ?
N1 C2 N3 113.2(5) . . ?
N3 C2 H2 123.4 . . ?
C2 N3 Zn2 128.5(5) . . ?
C2 N3 C4 104.5(5) . . ?
C4 N3 Zn2 126.9(4) . . ?
N3 C4 H4 125.5 . . ?
C5 C4 N3 109.0(6) . . ?
C5 C4 H4 125.5 . . ?
N1 C5 H5 125.8 . . ?
C4 C5 N1 108.4(6) . . ?
C4 C5 H5 125.8 . . ?
C12 N11 Zn1 127.8(5) . . ?
C12 N11 C15 104.0(6) . . ?
C15 N11 Zn1 126.3(6) . . ?
N11 C12 H12 122.3 . . ?
N11 C12 N13 115.5(6) . . ?
N13 C12 H12 122.3 . . ?
C12 N13 Zn2 126.4(5) . 12_463 ?
C12 N13 C14 103.1(7) . . ?
C14 N13 Zn2 127.9(5) . 12_463 ?
N13 C14 H14 125.2 . . ?
C15 C14 N13 109.6(7) . . ?
C15 C14 H14 125.2 . . ?
N11 C15 H15 126.1 . . ?
C14 C15 N11 107.7(7) . . ?
C14 C15 H15 126.1 . . ?
C22 N21 Zn1 127.5(5) . . ?
C22 N21 C25 104.2(6) . . ?
C25 N21 Zn1 127.9(5) . . ?
N21 C22 H22 122.8 . . ?
N21 C22 N23 114.4(7) . . ?
N23 C22 H22 122.8 . . ?
C22 N23 Zn2 130.7(5) . 7_664 ?
C22 N23 C24 103.9(6) . . ?
C24 N23 Zn2 125.3(5) . 7_664 ?
N23 C24 H24 125.8 . . ?
C25 C24 N23 108.5(7) . . ?
C25 C24 H24 125.8 . . ?
N21 C25 H25 125.5 . . ?
C24 C25 N21 108.9(7) . . ?
C24 C25 H25 125.5 . . ?
C32 N31 Zn1 124.8(5) . . ?
C32 N31 C35 104.9(5) . . ?
C35 N31 Zn1 130.1(5) . . ?
N31 C32 H32 123.6 . . ?
N31 C32 N33 112.7(6) . . ?
N33 C32 H32 123.6 . . ?
C32 N33 Zn2 123.8(5) . 16_444 ?
C32 N33 C34 105.2(6) . . ?
C34 N33 Zn2 130.1(5) . 16_444 ?
N33 C34 H34 126.1 . . ?
C35 C34 N33 107.8(6) . . ?
C35 C34 H34 126.1 . . ?
N31 C35 H35 125.4 . . ?
C34 C35 N31 109.3(6) . . ?
C34 C35 H35 125.4 . . ?

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
Zn1 N1 C2 N3 -177.1(5) . . . . ?
Zn1 N1 C5 C4 177.3(5) . . . . ?
Zn1 N11 C12 N13 166.4(5) . . . . ?
Zn1 N11 C15 C14 -166.7(6) . . . . ?
Zn1 N21 C22 N23 -173.7(5) . . . . ?
Zn1 N21 C25 C24 173.0(6) . . . . ?
Zn1 N31 C32 N33 175.5(5) . . . . ?
Zn1 N31 C35 C34 -174.4(5) . . . . ?
N1 C2 N3 Zn2 176.0(5) . . . . ?
N1 C2 N3 C4 -0.7(8) . . . . ?
Zn2 N3 C4 C5 -176.5(5) . . . . ?
Zn2 N13 C14 C15 162.5(7) 12_463 . . . ?
Zn2 N23 C24 C25 175.2(7) 7_664 . . . ?
Zn2 N33 C34 C35 -168.6(5) 16_444 . . . ?
C2 N1 C5 C4 -0.6(8) . . . . ?
C2 N3 C4 C5 0.3(8) . . . . ?
N3 C4 C5 N1 0.2(8) . . . . ?
C5 N1 C2 N3 0.8(8) . . . . ?
N11 C12 N13 Zn2 -163.6(5) . . . 12_463 ?
N11 C12 N13 C14 -0.7(9) . . . . ?
C12 N11 C15 C14 -1.1(10) . . . . ?
C12 N13 C14 C15 -0.1(10) . . . . ?
N13 C14 C15 N11 0.8(11) . . . . ?
C15 N11 C12 N13 1.1(9) . . . . ?
N21 C22 N23 Zn2 -174.6(5) . . . 7_664 ?
N21 C22 N23 C24 1.2(9) . . . . ?
C22 N21 C25 C24 0.3(11) . . . . ?
C22 N23 C24 C25 -0.9(10) . . . . ?
N23 C24 C25 N21 0.4(12) . . . . ?
C25 N21 C22 N23 -0.9(9) . . . . ?
N31 C32 N33 Zn2 169.6(4) . . . 16_444 ?
N31 C32 N33 C34 -0.8(8) . . . . ?
C32 N31 C35 C34 0.5(8) . . . . ?
C32 N33 C34 C35 1.1(8) . . . . ?
N33 C34 C35 N31 -1.0(9) . . . . ?
C35 N31 C32 N33 0.3(8) . . . . ?

_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 2.630
_oxdiff_exptl_absorpt_empirical_full_min 0.480
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.67(3)
2 0.33(3)

####################################################################### 
# 
# 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_MUV-25
_database_code_depnum_ccdc_archive 'CCDC 2373267'
loop_
_audit_author_name
_audit_author_address
'Guillermo Minguez Espallargas'
;ICMol, University of Valencia
Spain
;
_audit_update_record             
;
2024-07-24 deposited with the CCDC.	2025-03-26 downloaded from the CCDC.
;
_audit_creation_date             2024-06-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.01.12 svn.r2f8d729c for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H26 Fe N16 Zn2'
_chemical_formula_sum            'C24 H26 Fe N16 Zn2'
_chemical_formula_weight         725.20
_chemical_melting_point          ?
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'
Zn Zn -1.5491 0.6778 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.38840(10)
_cell_length_b                   13.2702(2)
_cell_length_c                   10.44280(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.5540(10)
_cell_angle_gamma                90
_cell_volume                     1438.17(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17432
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      77.3370
_cell_measurement_theta_min      4.2580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.331
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.71a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            28704
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.393
_diffrn_reflns_theta_min         4.260
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_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   -119.00 -72.00   0.50    7.00    --  -48.73-128.00-171.00   94
  2  ω   -121.00 -62.00   0.50    7.00    --  -48.73-142.00  17.00  118
  3  ω   -103.00 -22.00   0.50    7.00    --  -48.73 142.00  73.00  162
  4  ω     28.00 104.00   0.50    7.00    --   48.73-142.00  17.00  152
  5  ω     68.00 121.00   0.50    7.00    --   48.73 142.00  73.00  106
  6  ω     21.00  95.00   0.50    7.00    --   48.73-128.00-171.00  148
  7  ω   -124.00 -31.00   0.50   10.00    -- -103.00 142.00  73.00  186
  8  ω   -114.00 -33.00   0.50   10.00    -- -103.00 128.00 -97.00  162
  9  ω   -173.00 -72.00   0.50   10.00    -- -103.00-128.00-171.00  202
 10  ω     38.00 114.00   0.50   10.00    --  107.50-128.00-171.00  152
 11  ω     36.00 124.00   0.50   10.00    --  107.50-142.00  17.00  176
 12  ω     78.00 178.00   0.50   10.00    --  107.50 128.00 -97.00  200
 13  ω   -118.00 -73.00   0.50    7.00    --  -48.73-125.00-120.00   90
 14  ω    -56.00  23.00   0.50    7.00    --  -48.73  38.00-180.00  158
 15  ω    -95.00 -14.00   0.50    7.00    --  -48.73 128.00 -97.00  162
 16  ω   -118.00 -73.00   0.50    7.00    --  -48.73-125.00  30.00   90
 17  ω   -121.00 -36.00   0.50    7.00    --  -48.73 -57.00-150.00  170
 18  ω    -23.00  56.00   0.50    7.00    --   48.73 -38.00 -30.00  158
 19  ω    -70.00 -35.00   0.50   10.00    -- -103.00 125.00-120.00   70
 20  ω   -173.00-112.00   0.50   10.00    -- -103.00 -30.00   0.00  122
 21  ω   -173.00-147.00   0.50   10.00    -- -103.00 -15.00-120.00   52
 22  ω   -174.00-101.00   0.50   10.00    -- -103.00 -62.00 -82.85  146
 23  ω   -124.00 -53.00   0.50   10.00    -- -103.00 141.00 -70.31  142
 24  ω   -129.00 -96.00   0.50   10.00    -- -103.00 -15.00-120.00   66
 25  ω   -107.00 -70.00   0.50   10.00    -- -103.00  30.00 150.00   74
 26  ω     43.00  81.00   0.50   10.00    --  107.50 -87.00 -26.95   76
 27  ω     39.00 109.00   0.50   10.00    --  107.50-125.00  90.00  140
 28  ω     84.00 168.00   0.50   10.00    --  107.50 125.00-150.00  168
 29  ω     41.00  81.00   0.50   10.00    --  107.50-125.00-120.00   80
 30  ω     73.00  98.00   0.50   10.00    --  107.50 -95.00   0.00   50
 31  ω    133.00 171.00   0.50   10.00    --  107.50  45.00   0.00   76
 32  ω     94.00 126.00   0.50   10.00    --  107.50 -77.00   0.00   64
 33  ω     90.00 117.00   0.50   10.00    --  107.50 -61.00 150.00   54
 34  ω     61.00  88.00   0.50   10.00    --  107.50 -77.00   0.00   54
 35  ω     99.00 178.00   0.50   10.00    --  107.50  30.00 150.00  158
 36  ω     85.00 111.00   0.50   10.00    --  107.50-125.00-120.00   52
 37  ω     39.00 111.00   0.50   10.00    --  107.50-125.00 150.00  144
 38  ω    100.00 177.00   0.50   10.00    --  107.50  45.00  30.00  154
 39  ω     37.00  71.00   0.50   10.00    --  107.50 -61.00 150.00   68
 40  ω    103.00 129.00   0.50   10.00    --  107.50  45.00   0.00   52
 41  ω     78.00 104.00   0.50   10.00    --  107.50 -95.00 -90.00   52
 42  ω     84.00 111.00   0.50   10.00    --  107.50 -87.00 -26.95   54
 43  ω     56.00 105.00   0.50   10.00    --  107.50-125.00 -90.00   98
 44  ω     72.00 116.00   0.50   10.00    --  107.50 -45.00-180.00   88
 45  ω     39.00  68.00   0.50   10.00    --  107.50 -45.00-180.00   58
 46  ω     75.00 104.00   0.50   10.00    --  107.50 -95.00-120.00   58
 47  ω     64.00 105.00   0.50   10.00    --  107.50 -95.00-180.00   82
 48  ω     41.00  79.00   0.50   10.00    --  107.50-125.00   0.00   76
 49  ω     39.00  82.00   0.50   10.00    --  107.50-125.00 -30.00   86
 50  ω     96.00 121.00   0.50   10.00    --  107.50 142.00  73.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1300175000
_diffrn_orient_matrix_UB_12      -0.0541448000
_diffrn_orient_matrix_UB_13      0.0125409000
_diffrn_orient_matrix_UB_21      -0.0116825000
_diffrn_orient_matrix_UB_22      0.0455131000
_diffrn_orient_matrix_UB_23      0.1346969000
_diffrn_orient_matrix_UB_31      -0.0706387000
_diffrn_orient_matrix_UB_32      0.0920609000
_diffrn_orient_matrix_UB_33      -0.0592421000
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2880
_reflns_number_total             3054
_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 1.171.43.71a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.71a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.71a (Rigaku OD, 2023)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3054
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      1.108
_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)+(0.0396P)²+1.2692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0760
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C12(H12), C14(H14), C15(H15), C22(H22), C24(H24),
 C25(H25), C32(H32), N33(H33), C34(H34), C35(H35)
;
_atom_sites_solution_hydrogens   geom
_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
Zn1 Zn 0.48782(2) 0.63529(2) 0.73290(2) 0.01743(9) Uani 1 1 d . . . . .
Fe2 Fe 1.000000 0.500000 1.000000 0.01572(11) Uani 1 2 d S . P . .
N1 N 0.66795(16) 0.58696(13) 0.75672(16) 0.0195(3) Uani 1 1 d . . . . .
C2 C 0.72767(19) 0.54790(15) 0.86234(19) 0.0191(4) Uani 1 1 d . . . . .
H2 H 0.684531 0.533481 0.938544 0.023 Uiso 1 1 calc R U . . .
N3 N 0.85336(16) 0.53128(13) 0.85000(16) 0.0196(3) Uani 1 1 d . . . . .
C4 C 0.8761(2) 0.56221(16) 0.72705(19) 0.0213(4) Uani 1 1 d . . . . .
H4 H 0.957032 0.559917 0.688169 0.026 Uiso 1 1 calc R U . . .
C5 C 0.7636(2) 0.59672(16) 0.67004(19) 0.0209(4) Uani 1 1 d . . . . .
H5 H 0.753059 0.622852 0.585522 0.025 Uiso 1 1 calc R U . . .
N11 N 0.46204(16) 0.67335(13) 0.54782(16) 0.0194(3) Uani 1 1 d . . . . .
C12 C 0.49974(19) 0.75460(16) 0.48344(18) 0.0210(4) Uani 1 1 d . . . . .
H12 H 0.545721 0.809114 0.522746 0.025 Uiso 1 1 calc R U . . .
N13 N 0.46619(16) 0.75149(13) 0.35792(15) 0.0193(3) Uani 1 1 d . . . . .
C14 C 0.4026(2) 0.66124(16) 0.3411(2) 0.0210(4) Uani 1 1 d . . . . .
H14 H 0.366266 0.636417 0.262150 0.025 Uiso 1 1 calc R U . . .
C15 C 0.4005(2) 0.61326(16) 0.4566(2) 0.0210(4) Uani 1 1 d . . . . .
H15 H 0.362979 0.549282 0.471521 0.025 Uiso 1 1 calc R U . . .
N21 N 0.33794(16) 0.54652(13) 0.77128(16) 0.0195(3) Uani 1 1 d . . . . .
C22 C 0.24265(18) 0.57365(15) 0.84840(18) 0.0185(4) Uani 1 1 d . . . . .
H22 H 0.239233 0.637813 0.888456 0.022 Uiso 1 1 calc R U . . .
N23 N 0.15385(17) 0.50247(13) 0.86333(16) 0.0192(4) Uani 1 1 d . . . . .
C24 C 0.1942(2) 0.42322(17) 0.7904(2) 0.0248(4) Uani 1 1 d . . . . .
H24 H 0.151591 0.360168 0.780744 0.030 Uiso 1 1 calc R U . . .
C25 C 0.3062(2) 0.44988(17) 0.7337(2) 0.0251(4) Uani 1 1 d . . . . .
H25 H 0.353544 0.408716 0.678069 0.030 Uiso 1 1 calc R U . . .
N31 N 1.02770(16) 0.66637(13) 1.02693(17) 0.0205(3) Uani 1 1 d . . . . .
C32 C 1.1106(2) 0.70986(17) 1.1100(2) 0.0247(4) Uani 1 1 d . . . . .
H32 H 1.152011 0.676318 1.180868 0.030 Uiso 1 1 calc R U . . .
N33 N 1.12869(19) 0.80742(16) 1.0811(2) 0.0323(4) Uani 1 1 d . . . . .
H33 H 1.179575 0.850100 1.123352 0.039 Uiso 1 1 calc R U . . .
C34 C 1.0526(3) 0.82804(18) 0.9728(2) 0.0332(5) Uani 1 1 d . . . . .
H34 H 1.045033 0.890493 0.928652 0.040 Uiso 1 1 calc R U . . .
C35 C 0.9909(2) 0.74094(17) 0.9425(2) 0.0269(5) Uani 1 1 d . . . . .
H35 H 0.930426 0.732672 0.872289 0.032 Uiso 1 1 calc R 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
Zn1 N1 1.9832(17) . ?
Zn1 N11 2.0041(17) . ?
Zn1 N13 2.0096(17) 4_576 ?
Zn1 N21 2.0071(17) . ?
Fe2 N3 2.1757(16) . ?
Fe2 N3 2.1757(16) 3_767 ?
Fe2 N23 2.1899(18) 3_667 ?
Fe2 N23 2.1899(18) 1_655 ?
Fe2 N31 2.2425(18) 3_767 ?
Fe2 N31 2.2425(18) . ?
N1 C2 1.345(3) . ?
N1 C5 1.380(3) . ?
C2 H2 0.9500 . ?
C2 N3 1.336(3) . ?
N3 C4 1.378(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.367(3) . ?
C5 H5 0.9500 . ?
N11 C12 1.338(3) . ?
N11 C15 1.378(3) . ?
C12 H12 0.9500 . ?
C12 N13 1.342(2) . ?
N13 C14 1.375(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.365(3) . ?
C15 H15 0.9500 . ?
N21 C22 1.352(3) . ?
N21 C25 1.377(3) . ?
C22 H22 0.9500 . ?
C22 N23 1.334(3) . ?
N23 C24 1.375(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(3) . ?
C25 H25 0.9500 . ?
N31 C32 1.327(3) . ?
N31 C35 1.369(3) . ?
C32 H32 0.9500 . ?
C32 N33 1.344(3) . ?
N33 H33 0.8800 . ?
N33 C34 1.378(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.352(3) . ?
C35 H35 0.9500 . ?

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 Zn1 N11 106.70(7) . . ?
N1 Zn1 N13 107.01(7) . 4_576 ?
N1 Zn1 N21 121.41(7) . . ?
N11 Zn1 N13 115.10(7) . 4_576 ?
N11 Zn1 N21 105.60(7) . . ?
N21 Zn1 N13 101.47(7) . 4_576 ?
N3 Fe2 N3 180.0 3_767 . ?
N3 Fe2 N23 87.95(6) . 3_667 ?
N3 Fe2 N23 92.05(6) . 1_655 ?
N3 Fe2 N23 87.95(6) 3_767 1_655 ?
N3 Fe2 N23 92.05(6) 3_767 3_667 ?
N3 Fe2 N31 89.10(6) 3_767 3_767 ?
N3 Fe2 N31 89.10(6) . . ?
N3 Fe2 N31 90.90(6) 3_767 . ?
N3 Fe2 N31 90.90(6) . 3_767 ?
N23 Fe2 N23 180.0 3_667 1_655 ?
N23 Fe2 N31 88.49(6) 3_667 3_767 ?
N23 Fe2 N31 91.51(6) 1_655 3_767 ?
N23 Fe2 N31 91.51(6) 3_667 . ?
N23 Fe2 N31 88.49(6) 1_655 . ?
N31 Fe2 N31 180.0 3_767 . ?
C2 N1 Zn1 128.73(14) . . ?
C2 N1 C5 104.77(16) . . ?
C5 N1 Zn1 126.18(14) . . ?
N1 C2 H2 123.2 . . ?
N3 C2 N1 113.68(18) . . ?
N3 C2 H2 123.2 . . ?
C2 N3 Fe2 128.17(14) . . ?
C2 N3 C4 104.46(16) . . ?
C4 N3 Fe2 125.71(13) . . ?
N3 C4 H4 125.5 . . ?
C5 C4 N3 109.05(18) . . ?
C5 C4 H4 125.5 . . ?
N1 C5 H5 126.0 . . ?
C4 C5 N1 108.04(18) . . ?
C4 C5 H5 126.0 . . ?
C12 N11 Zn1 131.14(14) . . ?
C12 N11 C15 104.84(17) . . ?
C15 N11 Zn1 123.99(14) . . ?
N11 C12 H12 123.3 . . ?
N11 C12 N13 113.38(18) . . ?
N13 C12 H12 123.3 . . ?
C12 N13 Zn1 125.45(15) . 4_575 ?
C12 N13 C14 104.73(17) . . ?
C14 N13 Zn1 129.41(13) . 4_575 ?
N13 C14 H14 125.7 . . ?
C15 C14 N13 108.64(17) . . ?
C15 C14 H14 125.7 . . ?
N11 C15 H15 125.8 . . ?
C14 C15 N11 108.41(18) . . ?
C14 C15 H15 125.8 . . ?
C22 N21 Zn1 123.89(14) . . ?
C22 N21 C25 104.22(16) . . ?
C25 N21 Zn1 131.88(14) . . ?
N21 C22 H22 122.9 . . ?
N23 C22 N21 114.16(18) . . ?
N23 C22 H22 122.9 . . ?
C22 N23 Fe2 127.97(14) . 1_455 ?
C22 N23 C24 104.31(17) . . ?
C24 N23 Fe2 126.80(14) . 1_455 ?
N23 C24 H24 125.5 . . ?
N23 C24 C25 109.07(19) . . ?
C25 C24 H24 125.5 . . ?
N21 C25 H25 125.9 . . ?
C24 C25 N21 108.23(18) . . ?
C24 C25 H25 125.9 . . ?
C32 N31 Fe2 125.88(15) . . ?
C32 N31 C35 105.15(18) . . ?
C35 N31 Fe2 126.90(14) . . ?
N31 C32 H32 124.3 . . ?
N31 C32 N33 111.4(2) . . ?
N33 C32 H32 124.3 . . ?
C32 N33 H33 126.4 . . ?
C32 N33 C34 107.15(19) . . ?
C34 N33 H33 126.4 . . ?
N33 C34 H34 127.1 . . ?
C35 C34 N33 105.7(2) . . ?
C35 C34 H34 127.1 . . ?
N31 C35 H35 124.7 . . ?
C34 C35 N31 110.5(2) . . ?
C34 C35 H35 124.7 . . ?

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
Zn1 N1 C2 N3 -174.14(14) . . . . ?
Zn1 N1 C5 C4 174.49(14) . . . . ?
Zn1 N11 C12 N13 178.42(14) . . . . ?
Zn1 N11 C15 C14 -178.69(14) . . . . ?
Zn1 N13 C14 C15 -172.97(14) 4_575 . . . ?
Zn1 N21 C22 N23 -178.52(13) . . . . ?
Zn1 N21 C25 C24 178.30(15) . . . . ?
Fe2 N3 C4 C5 -165.98(14) . . . . ?
Fe2 N23 C24 C25 -169.86(15) 1_455 . . . ?
Fe2 N31 C32 N33 163.79(14) . . . . ?
Fe2 N31 C35 C34 -163.19(16) . . . . ?
N1 C2 N3 Fe2 165.89(14) . . . . ?
N1 C2 N3 C4 0.1(2) . . . . ?
C2 N1 C5 C4 0.6(2) . . . . ?
C2 N3 C4 C5 0.3(2) . . . . ?
N3 C4 C5 N1 -0.5(2) . . . . ?
C5 N1 C2 N3 -0.4(2) . . . . ?
N11 C12 N13 Zn1 172.99(13) . . . 4_575 ?
N11 C12 N13 C14 -0.2(2) . . . . ?
C12 N11 C15 C14 -0.5(2) . . . . ?
C12 N13 C14 C15 -0.2(2) . . . . ?
N13 C14 C15 N11 0.5(2) . . . . ?
C15 N11 C12 N13 0.5(2) . . . . ?
N21 C22 N23 Fe2 169.42(13) . . . 1_455 ?
N21 C22 N23 C24 -0.1(2) . . . . ?
C22 N21 C25 C24 -0.4(2) . . . . ?
C22 N23 C24 C25 -0.2(2) . . . . ?
N23 C24 C25 N21 0.4(3) . . . . ?
C25 N21 C22 N23 0.3(2) . . . . ?
N31 C32 N33 C34 0.1(3) . . . . ?
C32 N31 C35 C34 1.1(3) . . . . ?
C32 N33 C34 C35 0.6(3) . . . . ?
N33 C34 C35 N31 -1.0(3) . . . . ?
C35 N31 C32 N33 -0.7(2) . . . . ?

_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 1.922
_oxdiff_exptl_absorpt_empirical_full_min 0.568
