#------------------------------------------------------------------------------
#$Date: 2026-02-12 22:11:42 +0100 (Thu 12 de Feb de 2026) $
#$Revision: 304238 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/64/1576462.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1576462
loop_
_publ_author_name
'Radović, Aleksa'
'Healy, Maria C.'
'Datta, Arnadeep'
'Das, Deborshee'
'Cai, Likun'
'Diaz, Steven'
'Gogoi, Achyut Ranjan'
'Wolford, Nikki J.'
'Carpenter, Stephanie H.'
'Brenessel, William W.'
'McCamant, David'
'Gutierrez, Osvaldo'
'Neidig, Michael L.'
_publ_section_title
;
 Iron tris-mesityl: a homoleptic iron(ii) ferrate species for directed
 C--H activation
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC08832A
_journal_year                    2026
_chemical_formula_moiety         'C33 H24 Fe1 N3'
_chemical_formula_sum            'C33 H24 Fe N3'
_chemical_formula_weight         518.40
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-11-01
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2024-07-30 deposited with the CCDC.	2026-02-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   16.5115(2)
_cell_length_b                   16.5115(2)
_cell_length_c                   15.46360(10)
_cell_measurement_reflns_used    14776
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      78.5220
_cell_measurement_theta_min      3.0950
_cell_volume                     3651.02(7)
_computing_cell_refinement       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.116a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -11.00   0.50    2.49    --  -47.02 123.00-144.00  146
  2  ω   -163.00 -72.00   0.50    9.97    --  -91.75-127.00  58.00  182
  3  ω     94.00 178.00   0.50    9.97    --  113.25 127.00 134.00  168
  4  ω     -3.00  28.00   0.50    2.49    --  -47.02  19.00 -60.00   62
  5  ω   -120.00 -73.00   0.50    2.49    --  -47.02-125.00 -90.00   94
  6  ω    -24.00  62.00   0.50    2.49    --   47.02 -57.00-180.00  172
  7  ω     42.00  80.00   0.50    9.97    --  113.25 -61.00-120.00   76
  8  ω     42.00 111.00   0.50    9.97    --  113.25-125.00 -90.00  138
  9  ω    101.00 178.00   0.50    9.97    --  113.25  30.00 120.00  154
 10  ω    100.00 172.00   0.50    9.97    --  113.25  15.00  60.00  144
 11  ω     42.00 111.00   0.50    9.97    --  113.25-125.00-150.00  138
 12  ω    100.00 172.00   0.50    9.97    --  113.25  15.00 -30.00  144
 13  ω     42.00 108.00   0.50    9.97    --  113.25-106.00  86.04  132
 14  ω     42.00  80.00   0.50    9.97    --  113.25 -61.00  60.00   76
 15  ω     24.00 120.00   0.50    2.49    --   47.02  77.00 -90.00  192
 16  ω     24.00 120.00   0.50    2.49    --   47.02  77.00  30.00  192
 17  ω     24.00 120.00   0.50    2.49    --   47.02  77.00 150.00  192
 18  ω   -163.00-138.00   0.50    9.97    --  -91.75 -63.00 -93.70   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0456936000
_diffrn_orient_matrix_UB_12      -0.0612455000
_diffrn_orient_matrix_UB_13      0.0087047000
_diffrn_orient_matrix_UB_21      -0.0971877000
_diffrn_orient_matrix_UB_22      -0.0885702000
_diffrn_orient_matrix_UB_23      -0.0046085000
_diffrn_orient_matrix_UB_31      0.0084780000
_diffrn_orient_matrix_UB_32      -0.0013460000
_diffrn_orient_matrix_UB_33      -0.0991708000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29954
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        74.504
_diffrn_reflns_theta_max         80.186
_diffrn_reflns_theta_min         3.090
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.177
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.116a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red-violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       needle
_exptl_crystal_F_000             1614
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.051
_exptl_crystal_size_min          0.035
_refine_diff_density_max         2.123
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0424
_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)+(0.0837P)²+0.7963P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1166
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2494
_reflns_number_total             2644
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc08832a2.cif
_cod_data_source_block           neiar04
_cod_original_cell_volume        3651.02(9)
_cod_database_code               1576462
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.840
_shelx_estimated_absorpt_t_min   0.298
_reflns_odcompleteness_completeness 99.47
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.511(2)
 0.489(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3. Shared sites
{N1, C1'}
{C1, N1'}
{N2, C17'}
4. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(C1')
Uanis(C1) = Uanis(N1')
Uanis(N2) = Uanis(C17')
5. Others
 Sof(C1')=Sof(N1')=1-FVAR(1)
 Sof(N1)=Sof(C1)=FVAR(1)
 Fixed Sof: N2(0.5) C17'(0.5)
6.a Riding coordinates:
 C2(H2), C11(H11), C12(H12)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15)
;
_olex2_submission_original_sample_id neiar04
_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 1.583
_oxdiff_exptl_absorpt_empirical_full_min 0.649
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
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 0.333333 0.666667 0.48859(4) 0.01906(17) Uani 1 3 d S T P . .
N1 N 0.39642(13) 0.78681(14) 0.55585(14) 0.0212(5) Uani 0.61(2) 1 d . . P A 1
C1 C 0.44957(15) 0.73234(14) 0.41978(14) 0.0218(5) Uani 0.61(2) 1 d . . P A 1
C1' C 0.39642(13) 0.78681(14) 0.55585(14) 0.0212(5) Uani 0.39(2) 1 d . . P A 2
N1' N 0.44957(15) 0.73234(14) 0.41978(14) 0.0218(5) Uani 0.39(2) 1 d . . P A 2
C2 C 0.47355(16) 0.69891(16) 0.34764(14) 0.0254(5) Uani 1 1 d . . . . .
H2 H 0.432062 0.637139 0.328061 0.031 Uiso 1 1 d R U . A .
C3 C 0.55644(16) 0.75331(17) 0.30345(16) 0.0287(5) Uani 1 1 d . . . . .
H3 H 0.570981 0.728689 0.254121 0.034 Uiso 1 1 calc R U . . .
C4 C 0.61860(15) 0.84403(17) 0.33105(16) 0.0301(5) Uani 1 1 d . . . . .
H4 H 0.675812 0.881310 0.301225 0.036 Uiso 1 1 calc R U . . .
C5 C 0.59589(15) 0.87890(17) 0.40225(16) 0.0270(5) Uani 1 1 d . . . . .
H5 H 0.637216 0.940859 0.421472 0.032 Uiso 1 1 calc R U . . .
C6 C 0.51178(14) 0.82282(15) 0.44622(13) 0.0226(4) Uani 1 1 d . . . . .
C7 C 0.48169(15) 0.85297(14) 0.52309(14) 0.0227(4) Uani 1 1 d . . . . .
C8 C 0.53301(16) 0.94039(16) 0.56231(15) 0.0276(5) Uani 1 1 d . . . . .
H8 H 0.592094 0.985307 0.539504 0.033 Uiso 1 1 calc R U . . .
C9 C 0.49741(19) 0.96154(18) 0.63486(15) 0.0290(5) Uani 1 1 d . . . . .
H9 H 0.531862 1.020846 0.662065 0.035 Uiso 1 1 calc R U . . .
C10 C 0.41145(16) 0.89538(16) 0.66688(16) 0.0291(5) Uani 1 1 d . . . . .
H10 H 0.386194 0.908972 0.716334 0.035 Uiso 1 1 calc R U . . .
C11 C 0.36206(17) 0.80909(18) 0.62675(14) 0.0259(5) Uani 1 1 d . . . . .
H11 H 0.302716 0.764202 0.649125 0.031 Uiso 1 1 d R U . A .
Fe2 Fe 1.000000 1.000000 0.250000 0.0195(2) Uani 1 6 d S T P . .
N2 N 0.88281(14) 0.93719(14) 0.18158(16) 0.0239(5) Uani 0.5 1 d . . P B 1
C17' C 0.88281(14) 0.93719(14) 0.18158(16) 0.0239(5) Uani 0.5 1 d . . P B 2
C12 C 0.85875(15) 0.97082(17) 0.11109(15) 0.0254(5) Uani 1 1 d . . . . .
H12 H 0.901245 1.032005 0.090755 0.031 Uiso 1 1 d R U . B .
C13 C 0.77432(17) 0.91836(17) 0.06847(16) 0.0310(5) Uani 1 1 d . . . . .
H13 H 0.759249 0.943973 0.020230 0.037 Uiso 1 1 calc R U . . .
C14 C 0.71232(17) 0.82907(17) 0.09616(18) 0.0327(5) Uani 1 1 d . . . . .
H14 H 0.654514 0.792577 0.066985 0.039 Uiso 1 1 calc R U . . .
C15 C 0.73508(15) 0.79293(16) 0.16701(17) 0.0295(5) Uani 1 1 d . . . . .
H15 H 0.693602 0.730721 0.185523 0.035 Uiso 1 1 calc R U . . .
C16 C 0.81917(15) 0.84805(14) 0.21133(14) 0.0238(5) Uani 1 1 d . . . . .
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'
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 N1 95.62(8) . 3_565 ?
N1 Fe1 N1 95.62(8) 2_665 . ?
N1 Fe1 N1 95.62(8) 2_665 3_565 ?
C1 Fe1 N1 89.12(8) 2_665 . ?
C1 Fe1 N1 174.76(8) 2_665 3_565 ?
C1 Fe1 N1 174.76(8) . 2_665 ?
C1 Fe1 N1 81.68(9) 3_565 3_565 ?
C1 Fe1 N1 89.12(8) 3_565 2_665 ?
C1 Fe1 N1 81.68(9) 2_665 2_665 ?
C1 Fe1 N1 81.68(9) . . ?
C1 Fe1 N1 174.77(8) 3_565 . ?
C1 Fe1 N1 89.12(8) . 3_565 ?
C1 Fe1 C1 93.76(9) 2_665 . ?
C1 Fe1 C1 93.76(9) 2_665 3_565 ?
C1 Fe1 C1 93.77(8) . 3_565 ?
N1' Fe1 N1 174.76(8) . 2_665 ?
N1' Fe1 C1' 81.68(9) . . ?
C7 N1 Fe1 114.38(15) . . ?
C11 N1 Fe1 126.95(17) . . ?
C11 N1 C7 118.6(2) . . ?
C2 C1 Fe1 127.33(16) . . ?
C6 C1 Fe1 115.18(16) . . ?
C6 C1 C2 117.5(2) . . ?
C7 C1' Fe1 114.38(15) . . ?
C11 C1' Fe1 126.95(17) . . ?
C11 C1' C7 118.6(2) . . ?
C2 N1' Fe1 127.33(16) . . ?
C6 N1' Fe1 115.18(16) . . ?
C6 N1' C2 117.5(2) . . ?
C1 C2 H2 119.2 . . ?
N1' C2 H2 119.2 . . ?
C3 C2 C1 121.7(2) . . ?
C3 C2 N1' 121.7(2) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 119.1(2) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 120.1 . . ?
C4 C5 C6 119.9(2) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 C5 121.7(2) . . ?
C1 C6 C7 114.24(19) . . ?
N1' C6 C5 121.7(2) . . ?
N1' C6 C7 114.24(19) . . ?
C5 C6 C7 124.1(2) . . ?
N1 C7 C6 114.47(18) . . ?
N1 C7 C8 120.8(2) . . ?
C1' C7 C6 114.47(18) . . ?
C1' C7 C8 120.8(2) . . ?
C8 C7 C6 124.71(19) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.2(2) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(2) . . ?
C11 C10 H10 120.1 . . ?
N1 C11 C10 121.7(2) . . ?
N1 C11 H11 119.1 . . ?
C1' C11 C10 121.7(2) . . ?
C1' C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
N2 Fe2 N2 82.93(13) 6_765 2_765 ?
N2 Fe2 N2 88.83(12) . 5_675 ?
N2 Fe2 N2 94.19(9) . 2_765 ?
N2 Fe2 N2 175.98(11) 5_675 2_765 ?
N2 Fe2 N2 94.19(9) 6_765 5_675 ?
N2 Fe2 N2 175.98(11) 6_765 . ?
N2 Fe2 N2 94.19(9) 4 5_675 ?
N2 Fe2 N2 94.19(9) 3_675 . ?
N2 Fe2 N2 94.19(9) 3_675 2_765 ?
N2 Fe2 N2 82.93(13) 4 . ?
N2 Fe2 N2 88.83(12) 4 2_765 ?
N2 Fe2 N2 88.82(12) 6_765 3_675 ?
N2 Fe2 N2 82.93(13) 3_675 5_675 ?
N2 Fe2 N2 94.19(9) 6_765 4 ?
N2 Fe2 N2 175.98(11) 3_675 4 ?
C17' Fe2 N2 94.19(9) . 2_765 ?
C12 N2 Fe2 128.16(16) . . ?
C12 N2 C16 118.3(2) . . ?
C16 N2 Fe2 113.59(17) . . ?
C12 C17' Fe2 128.16(16) . . ?
C12 C17' C16 118.3(2) . . ?
C16 C17' Fe2 113.59(17) . . ?
N2 C12 H12 119.0 . . ?
N2 C12 C13 122.0(2) . . ?
C17' C12 H12 119.0 . . ?
C17' C12 C13 122.0(2) . . ?
C13 C12 H12 119.0 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(2) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.4(2) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.0 . . ?
C14 C15 C16 120.1(2) . . ?
C16 C15 H15 120.0 . . ?
N2 C16 C15 120.3(2) . . ?
N2 C16 C16 114.90(13) . 4 ?
C17' C16 C15 120.3(2) . . ?
C17' C16 C16 114.90(13) . 4 ?
C15 C16 C16 124.79(14) . 4 ?
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 2.009(2) . ?
Fe1 N1 2.009(2) 2_665 ?
Fe1 N1 2.009(2) 3_565 ?
Fe1 C1 1.978(2) . ?
Fe1 C1 1.978(2) 2_665 ?
Fe1 C1 1.978(2) 3_565 ?
Fe1 C1' 2.009(2) . ?
Fe1 N1' 1.978(2) . ?
N1 C7 1.376(3) . ?
N1 C11 1.367(3) . ?
C1 C2 1.387(3) . ?
C1 C6 1.385(3) . ?
C1' C7 1.376(3) . ?
C1' C11 1.367(3) . ?
N1' C2 1.387(3) . ?
N1' C6 1.385(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(3) . ?
C6 C7 1.468(3) . ?
C7 C8 1.395(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(3) . ?
C11 H11 0.9502 . ?
Fe2 N2 1.983(2) 2_765 ?
Fe2 N2 1.983(2) 5_675 ?
Fe2 N2 1.983(2) . ?
Fe2 N2 1.983(2) 3_675 ?
Fe2 N2 1.983(2) 4 ?
Fe2 N2 1.983(2) 6_765 ?
Fe2 C17' 1.983(2) . ?
N2 C12 1.369(3) . ?
N2 C16 1.391(3) . ?
C17' C12 1.369(3) . ?
C17' C16 1.391(3) . ?
C12 H12 0.9503 . ?
C12 C13 1.386(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.401(3) . ?
C16 C16 1.453(4) 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
Fe1 N1 C7 C6 -1.3(2) . . . . ?
Fe1 N1 C7 C8 179.07(16) . . . . ?
Fe1 N1 C11 C10 -178.66(17) . . . . ?
Fe1 C1 C2 C3 178.02(18) . . . . ?
Fe1 C1 C6 C5 -178.20(16) . . . . ?
Fe1 C1 C6 C7 2.1(2) . . . . ?
Fe1 C1' C7 C6 -1.3(2) . . . . ?
Fe1 C1' C7 C8 179.07(16) . . . . ?
Fe1 C1' C11 C10 -178.66(17) . . . . ?
Fe1 N1' C2 C3 178.02(18) . . . . ?
Fe1 N1' C6 C5 -178.20(16) . . . . ?
Fe1 N1' C6 C7 2.1(2) . . . . ?
N1 C7 C8 C9 -0.7(3) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C1 C6 C7 N1 -0.5(3) . . . . ?
C1 C6 C7 C8 179.1(2) . . . . ?
C1' C7 C8 C9 -0.7(3) . . . . ?
N1' C2 C3 C4 0.2(4) . . . . ?
N1' C6 C7 C1' -0.5(3) . . . . ?
N1' C6 C7 C8 179.1(2) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
C2 C1 C6 C7 -179.78(18) . . . . ?
C2 N1' C6 C5 -0.1(3) . . . . ?
C2 N1' C6 C7 -179.78(18) . . . . ?
C2 C3 C4 C5 -0.6(4) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C4 C5 C6 N1' -0.4(3) . . . . ?
C4 C5 C6 C7 179.3(2) . . . . ?
C5 C6 C7 N1 179.8(2) . . . . ?
C5 C6 C7 C1' 179.8(2) . . . . ?
C5 C6 C7 C8 -0.6(4) . . . . ?
C6 C1 C2 C3 0.1(3) . . . . ?
C6 N1' C2 C3 0.1(3) . . . . ?
C6 C7 C8 C9 179.8(2) . . . . ?
C7 N1 C11 C10 -1.1(3) . . . . ?
C7 C1' C11 C10 -1.1(3) . . . . ?
C7 C8 C9 C10 -0.1(4) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C9 C10 C11 N1 0.4(4) . . . . ?
C9 C10 C11 C1' 0.4(4) . . . . ?
C11 N1 C7 C6 -179.12(19) . . . . ?
C11 N1 C7 C8 1.2(3) . . . . ?
C11 C1' C7 C6 -179.12(19) . . . . ?
C11 C1' C7 C8 1.2(3) . . . . ?
Fe2 N2 C12 C13 179.06(18) . . . . ?
Fe2 N2 C16 C15 -176.71(16) . . . . ?
Fe2 N2 C16 C16 2.7(3) . . . 4 ?
Fe2 C17' C12 C13 179.06(18) . . . . ?
Fe2 C17' C16 C15 -176.71(16) . . . . ?
Fe2 C17' C16 C16 2.7(3) . . . 4 ?
N2 C12 C13 C14 -0.9(4) . . . . ?
C17' C12 C13 C14 -0.9(4) . . . . ?
C12 N2 C16 C15 3.3(3) . . . . ?
C12 N2 C16 C16 -177.3(2) . . . 4 ?
C12 C17' C16 C15 3.3(3) . . . . ?
C12 C17' C16 C16 -177.3(2) . . . 4 ?
C12 C13 C14 C15 0.4(4) . . . . ?
C13 C14 C15 C16 1.9(4) . . . . ?
C14 C15 C16 N2 -3.8(3) . . . . ?
C14 C15 C16 C17' -3.8(3) . . . . ?
C14 C15 C16 C16 176.9(2) . . . 4 ?
C16 N2 C12 C13 -1.0(3) . . . . ?
C16 C17' C12 C13 -1.0(3) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.511(2)
2 0.489(2)
