#------------------------------------------------------------------------------
#$Date: 2023-03-04 20:01:30 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281385 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/84/1568449.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_1568449
loop_
_publ_author_name
'McWilliams, Sean F.'
'Mercado, Brandon Q.'
'MacLeod, K. Cory'
'Fataftah, Majed S.'
'Tarrago, Maxime'
'Wang, Xiaoping'
'Bill, Eckhard'
'Ye, Shengfa'
'Holland, Patrick L.'
_publ_section_title
;
 Dynamic effects on ligand field from rapid hydride motion in an iron(ii)
 dimer with an S = 3 ground state
;
_journal_issue                   9
_journal_name_full               'Chemical Science'
_journal_page_first              2303
_journal_page_last               2312
_journal_paper_doi               10.1039/D2SC06412J
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C44 H54.15 D1.85 Fe2 N4, C7 H8'
_chemical_formula_sum            'C51 H62.15 D1.85 Fe2 N4'
_chemical_formula_weight         846.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-07-12 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.329(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.8009(5)
_cell_length_b                   10.9639(4)
_cell_length_c                   17.4087(7)
_cell_measurement_reflns_used    17321
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      78.74
_cell_measurement_theta_min      7.31
_cell_volume                     2245.98(16)
_computing_cell_refinement       Mantidplot
_computing_data_collection       'SNS PyDas'
_computing_data_reduction        'Mantidplot and ANVRED3'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  TOPAZ
_diffrn_measurement_method       'time-of-flight Laue'
_diffrn_radiation_type           neutrons
_diffrn_radiation_wavelength     0.6
_diffrn_radiation_wavelength_details 'Based on neutron time of flight'
_diffrn_reflns_av_unetI/netI     0.0982
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            23195
_diffrn_reflns_point_group_measured_fraction_full 0.873
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         78.445
_diffrn_reflns_theta_min         7.410
_diffrn_source                   'The ORNL Spallation Neutron Scource'
_exptl_absorpt_coefficient_mu    0.2533
_exptl_absorpt_correction_T_max  0.8684
_exptl_absorpt_correction_T_min  0.6445
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
; 
C. W. Dwiggins, Jr., Acta Cryst. A31, 395 (1975).
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       prism
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          2.040
_exptl_crystal_size_mid          0.720
_exptl_crystal_size_min          0.700
_refine_diff_density_max         1.067
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1098
_refine_ls_number_reflns         23195
_refine_ls_number_restraints     254
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0642
_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)+(0.0363P)²+18.3075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1261
_reflns_Friedel_coverage         0.744
_reflns_Friedel_fraction_full    0.796
_reflns_Friedel_fraction_max     0.766
_reflns_number_gt                21555
_reflns_number_total             23195
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06412j2.cif
_cod_data_source_block           FeD
_cod_depositor_comments
'Adding full bibliography for 1568447--1568450.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1568449
_shelx_shelxl_version_number     2014/7
_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.
;
_exptl_absorpt_special_details
; 
Neutron linear absorption coefficient is wavelength dependent.
For each peak, the absorption coefficient mu is calculated as:
          mu = 1.4650 + 1.9200/1.7982 * wavelength  [cm⁻¹]
where 
 1.4650 cm^-1 is the absorption coefficient for total scattering;
 1.9200 cm^-1 is the absorption coefficient for true absorption at 1.7982 A.
 
The value of 0.2533 (mm⁻¹) shown in _exptl_absorpt_coefficient_mu 
is the sample absorption coefficient for neutron wavelength at 1.0 Å.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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 0.7695(3) 0.4787(3) 0.77789(17) 0.0156(6) Uani 1 1 d . . . . .
Fe2 Fe 0.8356(3) 0.3280(3) 0.68687(16) 0.0143(6) Uani 1 1 d . . . . .
D1 D 0.8269(10) 0.4844(7) 0.6965(5) 0.059(4) Uani 0.925(16) 1 d . . P A 1
D2 D 0.7608(10) 0.3306(6) 0.7676(5) 0.063(3) Uani 0.925(16) 1 d . . P A 1
H1 H 0.8269(10) 0.4844(7) 0.6965(5) 0.078(5) Uani 0.075(16) 1 d . . P A 2
H2 H 0.8269(10) 0.4844(7) 0.6965(5) 0.083(4) Uani 0.075(16) 1 d . . P A 2
N11 N 0.7026(3) 0.4658(3) 0.87505(17) 0.0170(7) Uani 1 1 d . . . . .
N21 N 0.7646(3) 0.6546(3) 0.78054(17) 0.0156(7) Uani 1 1 d . . . . .
C11 C 0.5994(7) 0.5225(5) 0.9870(3) 0.0294(13) Uani 1 1 d . . . . .
H11A H 0.5090(17) 0.5320(18) 0.9790(9) 0.067(4) Uani 1 1 d . . . . .
H11B H 0.6283(15) 0.5817(14) 1.0333(7) 0.059(4) Uani 1 1 d . . . . .
H11C H 0.6173(18) 0.4295(13) 1.0038(8) 0.072(5) Uani 1 1 d . . . . .
C21 C 0.6534(4) 0.5543(4) 0.9133(2) 0.0168(9) Uani 1 1 d . . . . .
C31 C 0.6493(4) 0.6781(4) 0.8890(2) 0.0153(9) Uani 1 1 d . . . . .
C41 C 0.7092(4) 0.7241(4) 0.8282(2) 0.0150(9) Uani 1 1 d . . . . .
C51 C 0.7100(6) 0.8607(4) 0.8170(3) 0.0259(12) Uani 1 1 d . . . . .
H51A H 0.7639(15) 0.8879(11) 0.7724(9) 0.062(4) Uani 1 1 d . . . . .
H51B H 0.7373(15) 0.9073(11) 0.8692(7) 0.055(4) Uani 1 1 d . . . . .
H51C H 0.6246(15) 0.8939(13) 0.8007(10) 0.064(4) Uani 1 1 d . . . . .
C61 C 0.5824(5) 0.7685(4) 0.9340(3) 0.0207(11) Uani 1 1 d . . . . .
H61A H 0.5170(15) 0.7236(13) 0.9629(9) 0.061(4) Uani 1 1 d . . . . .
H61B H 0.5375(13) 0.8319(12) 0.8966(7) 0.051(3) Uani 1 1 d . . . . .
H61C H 0.6350(15) 0.8198(17) 0.9734(10) 0.078(6) Uani 1 1 d . . . . .
C12 C 0.7151(5) 0.3461(4) 0.9081(2) 0.0190(10) Uani 1 1 d . . . . .
C22 C 0.6297(5) 0.2581(4) 0.8925(3) 0.0226(10) Uani 1 1 d . . . . .
C32 C 0.6468(6) 0.1409(5) 0.9214(3) 0.0287(12) Uani 1 1 d . . . . .
H32 H 0.5822(13) 0.0721(12) 0.9092(8) 0.053(3) Uani 1 1 d . . . . .
C42 C 0.7466(6) 0.1101(5) 0.9660(3) 0.0326(14) Uani 1 1 d . . . . .
H42 H 0.7595(16) 0.0195(11) 0.9894(8) 0.058(4) Uani 1 1 d . . . . .
C52 C 0.8305(6) 0.1987(5) 0.9806(3) 0.0302(13) Uani 1 1 d . . . . .
H52 H 0.9077(15) 0.1737(12) 1.0147(7) 0.058(4) Uani 1 1 d . . . . .
C62 C 0.8157(5) 0.3172(4) 0.9517(2) 0.0227(11) Uani 1 1 d . . . . .
C72 C 0.5228(5) 0.2895(6) 0.8440(4) 0.0319(13) Uani 1 1 d . . . . .
H72A H 0.4769(14) 0.3627(16) 0.8698(11) 0.069(4) Uani 1 1 d . . . . .
H72B H 0.4669(14) 0.2097(15) 0.8372(12) 0.074(5) Uani 1 1 d . . . . .
H72C H 0.5421(13) 0.3205(14) 0.7877(8) 0.055(3) Uani 1 1 d . . . . .
C82 C 0.9091(6) 0.4101(5) 0.9656(4) 0.0340(14) Uani 1 1 d . . . . .
H82A H 0.9551(17) 0.4192(17) 0.9168(11) 0.075(5) Uani 1 1 d . . . . .
H82B H 0.9676(17) 0.3818(16) 1.0122(11) 0.081(6) Uani 1 1 d . . . . .
H82C H 0.8773(15) 0.4982(13) 0.9762(13) 0.075(5) Uani 1 1 d . . . . .
C13 C 0.8363(4) 0.7116(4) 0.7281(2) 0.0157(9) Uani 1 1 d . . . . .
C23 C 0.9515(4) 0.7285(4) 0.7512(3) 0.0197(10) Uani 1 1 d . . . . .
C33 C 1.0218(5) 0.7790(4) 0.6985(3) 0.0236(11) Uani 1 1 d . . . . .
H33 H 1.1123(10) 0.7909(12) 0.7165(7) 0.043(3) Uani 1 1 d . . . . .
C43 C 0.9795(5) 0.8141(5) 0.6259(3) 0.0276(12) Uani 1 1 d . . . . .
H43 H 1.0343(12) 0.8520(12) 0.5852(7) 0.049(3) Uani 1 1 d . . . . .
C53 C 0.8643(5) 0.7979(5) 0.6041(3) 0.0249(11) Uani 1 1 d . . . . .
H53 H 0.8299(12) 0.8257(13) 0.5466(6) 0.048(3) Uani 1 1 d . . . . .
C63 C 0.7912(5) 0.7454(4) 0.6541(3) 0.0210(10) Uani 1 1 d . . . . .
C73 C 0.9983(5) 0.6901(6) 0.8301(3) 0.0303(13) Uani 1 1 d . . . . .
H73A H 0.9515(15) 0.728(2) 0.8745(8) 0.070(5) Uani 1 1 d . . . . .
H73B H 1.0853(13) 0.7174(19) 0.8397(8) 0.070(5) Uani 1 1 d . . . . .
H73C H 0.9940(17) 0.5937(16) 0.8362(10) 0.076(5) Uani 1 1 d . . . . .
C83 C 0.6686(5) 0.7246(6) 0.6303(3) 0.0286(12) Uani 1 1 d . . . . .
H83A H 0.6472(12) 0.6294(12) 0.6351(8) 0.050(3) Uani 1 1 d . . . . .
H83B H 0.6478(13) 0.7532(16) 0.5718(7) 0.062(4) Uani 1 1 d . . . . .
H83C H 0.6142(12) 0.7736(16) 0.6669(9) 0.058(4) Uani 1 1 d . . . . .
N14 N 0.9794(3) 0.2446(3) 0.68070(17) 0.0147(6) Uani 1 1 d . . . . .
N24 N 0.7698(3) 0.2486(3) 0.59366(18) 0.0159(6) Uani 1 1 d . . . . .
C14 C 1.1329(5) 0.1283(5) 0.6287(3) 0.0219(11) Uani 1 1 d . . . . .
H14A H 1.1778(12) 0.1589(15) 0.5807(8) 0.057(4) Uani 1 1 d . . . . .
H14B H 1.1349(13) 0.0323(12) 0.6276(10) 0.060(4) Uani 1 1 d . . . . .
H14C H 1.1803(12) 0.1606(16) 0.6800(8) 0.060(4) Uani 1 1 d . . . . .
C24 C 1.0123(4) 0.1767(4) 0.6226(2) 0.0143(9) Uani 1 1 d . . . . .
C34 C 0.9404(4) 0.1471(4) 0.5564(2) 0.0145(9) Uani 1 1 d . . . . .
C44 C 0.8236(4) 0.1784(4) 0.5453(2) 0.0148(9) Uani 1 1 d . . . . .
C54 C 0.7563(5) 0.1279(4) 0.4753(3) 0.0209(11) Uani 1 1 d . . . . .
H54A H 0.6669(11) 0.1537(14) 0.4744(8) 0.052(3) Uani 1 1 d . . . . .
H54B H 0.7634(14) 0.0304(11) 0.4737(8) 0.053(4) Uani 1 1 d . . . . .
H54C H 0.7874(13) 0.1612(15) 0.4235(6) 0.054(4) Uani 1 1 d . . . . .
C64 C 0.9875(5) 0.0677(5) 0.4939(3) 0.0224(10) Uani 1 1 d . . . . .
H64A H 0.9527(16) -0.0225(16) 0.4929(8) 0.064(2) Uani 1 1 d . . . . .
H64B H 1.0763(18) 0.0610(15) 0.5001(8) 0.064(2) Uani 1 1 d . . . . .
H64C H 0.9664(16) 0.1043(15) 0.4377(8) 0.064(2) Uani 1 1 d . . . . .
C15 C 1.0492(4) 0.2586(4) 0.7503(2) 0.0143(9) Uani 1 1 d . . . . .
C25 C 1.0396(5) 0.1744(4) 0.8103(3) 0.0195(10) Uani 1 1 d . . . . .
C35 C 1.1062(5) 0.1913(5) 0.8796(3) 0.0288(12) Uani 1 1 d . . . . .
H35 H 1.0989(15) 0.1268(12) 0.9257(6) 0.056(4) Uani 1 1 d . . . . .
C45 C 1.1775(5) 0.2914(5) 0.8896(3) 0.0318(13) Uani 1 1 d . . . . .
H45 H 1.2289(14) 0.3042(14) 0.9448(7) 0.062(4) Uani 1 1 d . . . . .
C55 C 1.1842(5) 0.3762(5) 0.8308(3) 0.0305(13) Uani 1 1 d . . . . .
H55 H 1.2386(13) 0.4545(13) 0.8395(8) 0.054(3) Uani 1 1 d . . . . .
C65 C 1.1211(4) 0.3606(5) 0.7606(3) 0.0208(10) Uani 1 1 d . . . . .
C75 C 0.9596(6) 0.0682(5) 0.8004(3) 0.0289(13) Uani 1 1 d . . . . .
H75A H 0.8722(16) 0.1003(15) 0.7976(13) 0.074(5) Uani 1 1 d . . . . .
H75B H 0.9690(18) 0.0081(14) 0.8486(9) 0.078(6) Uani 1 1 d . . . . .
H75C H 0.9710(19) 0.0186(15) 0.7490(9) 0.076(6) Uani 1 1 d . . . . .
C85 C 1.1283(5) 0.4522(5) 0.6967(3) 0.0279(12) Uani 1 1 d . . . . .
H85A H 1.1598(18) 0.4120(16) 0.6470(9) 0.071(5) Uani 1 1 d . . . . .
H85B H 1.1823(15) 0.5271(15) 0.7140(10) 0.072(5) Uani 1 1 d . . . . .
H85C H 1.0457(14) 0.4915(15) 0.6799(9) 0.064(4) Uani 1 1 d . . . . .
C16 C 0.6513(4) 0.2722(4) 0.5834(2) 0.0137(9) Uani 1 1 d . U . . .
C26 C 0.6125(4) 0.3747(4) 0.5404(2) 0.0169(9) Uani 1 1 d . U . . .
C36 C 0.4975(4) 0.4036(5) 0.5372(3) 0.0205(10) Uani 1 1 d . U . . .
H36 H 0.4661(11) 0.4833(11) 0.5038(7) 0.042(3) Uani 1 1 d . U . . .
C46 C 0.4219(4) 0.3328(5) 0.5762(3) 0.0213(10) Uani 1 1 d . U . . .
H46 H 0.3318(10) 0.3571(11) 0.5741(7) 0.042(3) Uani 1 1 d . U . . .
C56 C 0.4614(4) 0.2319(5) 0.6173(3) 0.0203(10) Uani 1 1 d . U . . .
H56 H 0.4031(10) 0.1768(12) 0.6487(8) 0.045(3) Uani 1 1 d . U . . .
C66 C 0.5760(4) 0.2001(4) 0.6217(3) 0.0174(9) Uani 1 1 d . U . . .
C76 C 0.6942(5) 0.4535(5) 0.5004(3) 0.0235(11) Uani 1 1 d . U . . .
H76A H 0.7587(12) 0.4916(12) 0.5424(8) 0.048(3) Uani 1 1 d . U . . .
H76B H 0.6508(13) 0.5274(12) 0.4707(8) 0.054(3) Uani 1 1 d . U . . .
H76C H 0.7387(13) 0.3994(13) 0.4586(7) 0.049(3) Uani 1 1 d . U . . .
C86 C 0.6192(5) 0.0912(5) 0.6688(4) 0.0298(13) Uani 1 1 d . U . . .
H86A H 0.6693(15) 0.0314(14) 0.6369(10) 0.063(4) Uani 1 1 d . U . . .
H86B H 0.5501(13) 0.0385(14) 0.6892(11) 0.067(4) Uani 1 1 d . U . . .
H86C H 0.6718(15) 0.1203(14) 0.7179(10) 0.063(4) Uani 1 1 d . U . . .
C10 C 0.3817(5) 0.7036(5) 0.7520(3) 0.0240(11) Uani 1 1 d . U . . .
C20 C 0.3808(5) 0.8030(5) 0.7017(3) 0.0239(11) Uani 1 1 d . U . . .
H20 H 0.4152(12) 0.7911(13) 0.6462(7) 0.048(3) Uani 1 1 d . U . . .
C30 C 0.3374(5) 0.9150(5) 0.7222(3) 0.0278(12) Uani 1 1 d . U . . .
H30 H 0.3385(13) 0.9913(13) 0.6822(9) 0.057(4) Uani 1 1 d . U . . .
C40 C 0.2935(6) 0.9306(6) 0.7932(4) 0.0348(14) Uani 1 1 d . U . . .
H40 H 0.2598(14) 1.0197(15) 0.8084(10) 0.063(4) Uani 1 1 d . U . . .
C50 C 0.2917(5) 0.8322(6) 0.8430(3) 0.0337(13) Uani 1 1 d . U . . .
H50 H 0.2565(14) 0.8425(17) 0.8979(7) 0.064(4) Uani 1 1 d . U . . .
C60 C 0.3354(5) 0.7197(5) 0.8224(3) 0.0305(13) Uani 1 1 d . U . . .
H60 H 0.3359(14) 0.6424(14) 0.8625(7) 0.056(4) Uani 1 1 d . U . . .
C70 C 0.4325(6) 0.5826(5) 0.7306(4) 0.0332(13) Uani 1 1 d . U . . .
H70A H 0.432(2) 0.5717(16) 0.6704(11) 0.082(6) Uani 1 1 d . U . . .
H70B H 0.3878(17) 0.5078(14) 0.7533(15) 0.087(7) Uani 1 1 d . U . . .
H70C H 0.5192(13) 0.5762(14) 0.7525(11) 0.065(4) Uani 1 1 d . U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
H H 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
Fe Fe 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
N N 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
D D 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
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
H2 Fe1 H1 0.0(6) . . ?
D1 Fe1 D2 88.3(4) . . y
H2 Fe1 N11 177.9(4) . . ?
H1 Fe1 N11 177.9(4) . . ?
D1 Fe1 N11 177.9(4) . . y
D2 Fe1 N11 89.8(3) . . y
H2 Fe1 N21 89.9(3) . . ?
H1 Fe1 N21 89.9(3) . . ?
D1 Fe1 N21 89.9(3) . . y
D2 Fe1 N21 173.1(5) . . y
N11 Fe1 N21 92.17(19) . . y
H2 Fe1 Fe2 44.5(3) . . ?
H1 Fe1 Fe2 44.5(3) . . ?
D1 Fe1 Fe2 44.5(3) . . y
D2 Fe1 Fe2 44.2(3) . . y
N11 Fe1 Fe2 133.50(19) . . y
N21 Fe1 Fe2 134.3(2) . . y
D2 Fe2 D1 82.3(4) . . y
H2 Fe2 H1 0.0(7) . . ?
D2 Fe2 N14 124.1(4) . . y
H2 Fe2 N14 122.2(5) . . ?
D1 Fe2 N14 122.2(5) . . y
H1 Fe2 N14 122.2(5) . . ?
D2 Fe2 N24 119.4(4) . . y
H2 Fe2 N24 120.1(4) . . ?
D1 Fe2 N24 120.1(4) . . y
H1 Fe2 N24 120.1(4) . . ?
N14 Fe2 N24 92.20(18) . . y
D2 Fe2 Fe1 41.6(3) . . y
H2 Fe2 Fe1 41.0(3) . . ?
D1 Fe2 Fe1 41.0(3) . . y
H1 Fe2 Fe1 41.0(3) . . ?
N14 Fe2 Fe1 132.49(19) . . y
N24 Fe2 Fe1 135.3(2) . . y
Fe1 D1 Fe2 94.5(4) . . y
Fe1 D2 Fe2 94.2(4) . . y
Fe1 H1 Fe2 94.5(4) . . ?
Fe1 H2 Fe2 94.5(4) . . ?
C21 N11 C12 120.0(3) . . ?
C21 N11 Fe1 127.4(3) . . ?
C12 N11 Fe1 112.5(3) . . ?
C41 N21 C13 119.2(3) . . ?
C41 N21 Fe1 127.1(3) . . ?
C13 N21 Fe1 113.6(3) . . ?
H11A C11 H11B 107.2(15) . . ?
H11A C11 H11C 107.5(16) . . ?
H11B C11 H11C 108.9(14) . . ?
H11A C11 C21 110.3(9) . . ?
H11B C11 C21 111.5(10) . . ?
H11C C11 C21 111.2(8) . . ?
N11 C21 C31 123.6(4) . . ?
N11 C21 C11 118.8(4) . . ?
C31 C21 C11 117.6(4) . . ?
C41 C31 C21 123.8(4) . . ?
C41 C31 C61 117.6(4) . . ?
C21 C31 C61 118.5(4) . . ?
N21 C41 C31 124.1(4) . . ?
N21 C41 C51 118.6(4) . . ?
C31 C41 C51 117.4(4) . . ?
H51B C51 H51A 108.7(14) . . ?
H51B C51 H51C 106.0(14) . . ?
H51A C51 H51C 107.7(14) . . ?
H51B C51 C41 111.6(9) . . ?
H51A C51 C41 112.1(8) . . ?
H51C C51 C41 110.5(9) . . ?
H61C C61 H61B 107.0(15) . . ?
H61C C61 H61A 110.5(16) . . ?
H61B C61 H61A 104.1(13) . . ?
H61C C61 C31 112.4(10) . . ?
H61B C61 C31 111.3(8) . . ?
H61A C61 C31 111.2(9) . . ?
C62 C12 C22 121.1(4) . . ?
C62 C12 N11 118.8(4) . . ?
C22 C12 N11 120.0(4) . . ?
C32 C22 C12 118.8(5) . . ?
C32 C22 C72 120.5(5) . . ?
C12 C22 C72 120.6(4) . . ?
H32 C32 C22 119.5(10) . . ?
H32 C32 C42 119.5(10) . . ?
C22 C32 C42 121.1(5) . . ?
H42 C42 C52 119.6(11) . . ?
H42 C42 C32 121.2(11) . . ?
C52 C42 C32 119.2(5) . . ?
H52 C52 C42 118.6(9) . . ?
H52 C52 C62 120.5(10) . . ?
C42 C52 C62 120.9(6) . . ?
C12 C62 C52 118.9(5) . . ?
C12 C62 C82 121.0(4) . . ?
C52 C62 C82 120.1(5) . . ?
H72C C72 H72A 106.9(14) . . ?
H72C C72 H72B 108.7(15) . . ?
H72A C72 H72B 108.7(16) . . ?
H72C C72 C22 110.9(10) . . ?
H72A C72 C22 111.1(10) . . ?
H72B C72 C22 110.5(10) . . ?
H82A C82 H82C 105.5(18) . . ?
H82A C82 H82B 107.3(18) . . ?
H82C C82 H82B 110.5(16) . . ?
H82A C82 C62 110.7(10) . . ?
H82C C82 C62 112.4(11) . . ?
H82B C82 C62 110.3(11) . . ?
C23 C13 C63 121.4(4) . . ?
C23 C13 N21 118.8(4) . . ?
C63 C13 N21 119.8(4) . . ?
C33 C23 C13 118.4(4) . . ?
C33 C23 C73 121.1(5) . . ?
C13 C23 C73 120.5(5) . . ?
H33 C33 C43 120.3(8) . . ?
H33 C33 C23 118.2(8) . . ?
C43 C33 C23 121.4(5) . . ?
H43 C43 C33 121.1(9) . . ?
H43 C43 C53 119.4(9) . . ?
C33 C43 C53 119.5(5) . . ?
H53 C53 C43 120.1(9) . . ?
H53 C53 C63 118.7(9) . . ?
C43 C53 C63 121.2(4) . . ?
C53 C63 C13 118.1(5) . . ?
C53 C63 C83 121.5(4) . . ?
C13 C63 C83 120.4(5) . . ?
H73C C73 H73A 106.5(18) . . ?
H73C C73 H73B 108.4(17) . . ?
H73A C73 H73B 108.7(15) . . ?
H73C C73 C23 110.6(10) . . ?
H73A C73 C23 112.2(10) . . ?
H73B C73 C23 110.3(9) . . ?
H83B C83 H83A 108.5(13) . . ?
H83B C83 H83C 108.0(13) . . ?
H83A C83 H83C 106.4(14) . . ?
H83B C83 C63 111.5(10) . . ?
H83A C83 C63 110.7(9) . . ?
H83C C83 C63 111.5(9) . . ?
C24 N14 C15 121.5(4) . . ?
C24 N14 Fe2 127.6(3) . . ?
C15 N14 Fe2 110.8(3) . . ?
C44 N24 C16 122.4(3) . . ?
C44 N24 Fe2 127.1(3) . . ?
C16 N24 Fe2 110.5(3) . . ?
H14B C14 H14A 106.5(14) . . ?
H14B C14 H14C 109.4(14) . . ?
H14A C14 H14C 106.6(14) . . ?
H14B C14 C24 111.8(9) . . ?
H14A C14 C24 110.6(9) . . ?
H14C C14 C24 111.7(8) . . ?
N14 C24 C34 123.6(4) . . ?
N14 C24 C14 117.8(4) . . ?
C34 C24 C14 118.6(4) . . ?
C24 C34 C44 124.8(4) . . ?
C24 C34 C64 118.8(4) . . ?
C44 C34 C64 116.2(4) . . ?
N24 C44 C34 123.8(4) . . ?
N24 C44 C54 118.3(4) . . ?
C34 C44 C54 117.9(4) . . ?
H54C C54 H54B 106.7(13) . . ?
H54C C54 H54A 107.1(13) . . ?
H54B C54 H54A 109.6(13) . . ?
H54C C54 C44 111.3(8) . . ?
H54B C54 C44 110.5(8) . . ?
H54A C54 C44 111.5(7) . . ?
H64B C64 H64C 106.4(14) . . ?
H64B C64 H64A 108.5(14) . . ?
H64C C64 H64A 105.6(13) . . ?
H64B C64 C34 112.3(8) . . ?
H64C C64 C34 111.4(9) . . ?
H64A C64 C34 112.2(9) . . ?
C25 C15 C65 120.6(4) . . ?
C25 C15 N14 119.3(4) . . ?
C65 C15 N14 119.9(4) . . ?
C35 C25 C15 118.7(4) . . ?
C35 C25 C75 120.6(4) . . ?
C15 C25 C75 120.6(4) . . ?
H35 C35 C45 120.5(9) . . ?
H35 C35 C25 118.9(9) . . ?
C45 C35 C25 120.6(5) . . ?
H45 C45 C35 119.8(10) . . ?
H45 C45 C55 119.8(10) . . ?
C35 C45 C55 120.4(4) . . ?
H55 C55 C45 119.8(8) . . ?
H55 C55 C65 119.6(9) . . ?
C45 C55 C65 120.6(5) . . ?
C55 C65 C15 119.1(4) . . ?
C55 C65 C85 120.8(5) . . ?
C15 C65 C85 120.2(4) . . ?
H75C C75 H75B 109.5(16) . . ?
H75C C75 H75A 107.9(18) . . ?
H75B C75 H75A 106.0(17) . . ?
H75C C75 C25 112.1(10) . . ?
H75B C75 C25 111.2(9) . . ?
H75A C75 C25 109.9(9) . . ?
H85A C85 H85B 108.1(16) . . ?
H85A C85 H85C 107.9(15) . . ?
H85B C85 H85C 106.0(15) . . ?
H85A C85 C65 111.6(10) . . ?
H85B C85 C65 111.6(10) . . ?
H85C C85 C65 111.4(9) . . ?
C66 C16 C26 120.9(4) . . ?
C66 C16 N24 119.5(4) . . ?
C26 C16 N24 119.3(4) . . ?
C36 C26 C16 118.8(4) . . ?
C36 C26 C76 120.5(4) . . ?
C16 C26 C76 120.7(4) . . ?
H36 C36 C26 119.5(9) . . ?
H36 C36 C46 119.7(8) . . ?
C26 C36 C46 120.7(4) . . ?
H46 C46 C56 120.2(8) . . ?
H46 C46 C36 120.2(8) . . ?
C56 C46 C36 119.6(5) . . ?
H56 C56 C46 120.1(8) . . ?
H56 C56 C66 118.7(8) . . ?
C46 C56 C66 121.2(5) . . ?
C56 C66 C16 118.8(4) . . ?
C56 C66 C86 120.8(5) . . ?
C16 C66 C86 120.3(5) . . ?
H76B C76 H76A 108.4(12) . . ?
H76B C76 H76C 108.9(12) . . ?
H76A C76 H76C 107.7(13) . . ?
H76B C76 C26 111.0(10) . . ?
H76A C76 C26 110.3(8) . . ?
H76C C76 C26 110.5(8) . . ?
H86C C86 H86A 106.8(16) . . ?
H86C C86 H86B 107.7(15) . . ?
H86A C86 H86B 107.7(15) . . ?
H86C C86 C66 110.4(9) . . ?
H86A C86 C66 112.3(9) . . ?
H86B C86 C66 111.6(9) . . ?
C60 C10 C20 118.0(5) . . ?
C60 C10 C70 121.2(5) . . ?
C20 C10 C70 120.9(5) . . ?
H20 C20 C30 120.4(9) . . ?
H20 C20 C10 118.6(9) . . ?
C30 C20 C10 121.0(5) . . ?
H30 C30 C40 119.9(10) . . ?
H30 C30 C20 119.5(10) . . ?
C40 C30 C20 120.6(5) . . ?
H40 C40 C50 121.3(11) . . ?
H40 C40 C30 119.5(11) . . ?
C50 C40 C30 119.1(6) . . ?
H50 C50 C40 120.0(12) . . ?
H50 C50 C60 119.8(12) . . ?
C40 C50 C60 120.3(5) . . ?
H60 C60 C10 118.6(10) . . ?
H60 C60 C50 120.2(10) . . ?
C10 C60 C50 121.1(5) . . ?
H70A C70 H70C 106.4(17) . . ?
H70A C70 H70B 108.3(19) . . ?
H70C C70 H70B 107.7(17) . . ?
H70A C70 C10 111.8(11) . . ?
H70C C70 C10 110.9(10) . . ?
H70B C70 C10 111.5(12) . . ?
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 D1 1.618(8) . y
Fe1 D2 1.637(8) . y
Fe1 H1 1.618(8) . ?
Fe1 H2 1.637(8) . ?
Fe1 N11 1.925(5) . y
Fe1 N21 1.929(4) . y
Fe1 Fe2 2.457(4) . y
Fe2 D2 1.716(8) . y
Fe2 H2 1.727(8) . y
Fe2 D1 1.727(8) . y
Fe2 H1 1.727(8) . y
Fe2 N14 1.938(5) . y
Fe2 N24 1.951(4) . y
N11 C21 1.334(6) . ?
N11 C12 1.436(5) . ?
N21 C41 1.334(6) . ?
N21 C13 1.434(6) . ?
C11 H11A 1.07(2) . ?
C11 H11B 1.069(14) . ?
C11 H11C 1.077(14) . ?
C11 C21 1.517(7) . ?
C21 C31 1.421(6) . ?
C31 C41 1.410(7) . ?
C31 C61 1.521(7) . ?
C41 C51 1.511(6) . ?
C51 H51B 1.071(13) . ?
C51 H51A 1.083(16) . ?
C51 H51C 1.088(19) . ?
C61 H61C 1.052(14) . ?
C61 H61B 1.066(15) . ?
C61 H61A 1.072(17) . ?
C12 C62 1.397(7) . ?
C12 C22 1.406(7) . ?
C22 C32 1.390(7) . ?
C22 C72 1.505(8) . ?
C32 H32 1.082(16) . ?
C32 C42 1.401(9) . ?
C42 H42 1.080(12) . ?
C42 C52 1.396(9) . ?
C52 H52 1.084(17) . ?
C52 C62 1.399(7) . ?
C62 C82 1.507(9) . ?
C72 H72C 1.076(17) . ?
C72 H72A 1.09(2) . ?
C72 H72B 1.097(16) . ?
C82 H82A 1.05(2) . ?
C82 H82C 1.057(16) . ?
C82 H82B 1.072(16) . ?
C13 C23 1.400(7) . ?
C13 C63 1.407(6) . ?
C23 C33 1.396(7) . ?
C23 C73 1.502(7) . ?
C33 H33 1.098(14) . ?
C33 C43 1.378(8) . ?
C43 H43 1.078(15) . ?
C43 C53 1.395(8) . ?
C53 H53 1.095(11) . ?
C53 C63 1.396(8) . ?
C63 C83 1.491(8) . ?
C73 H73C 1.064(19) . ?
C73 H73A 1.07(2) . ?
C73 H73B 1.071(16) . ?
C83 H83B 1.075(13) . ?
C83 H83A 1.078(15) . ?
C83 H83C 1.082(19) . ?
N14 C24 1.337(5) . ?
N14 C15 1.422(5) . ?
N24 C44 1.336(6) . ?
N24 C16 1.421(6) . ?
C14 H14B 1.053(14) . ?
C14 H14A 1.076(17) . ?
C14 H14C 1.077(14) . ?
C14 C24 1.515(7) . ?
C24 C34 1.415(6) . ?
C34 C44 1.420(7) . ?
C34 C64 1.530(6) . ?
C44 C54 1.509(6) . ?
C54 H54C 1.064(14) . ?
C54 H54B 1.073(13) . ?
C54 H54A 1.091(15) . ?
C64 H64B 1.05(2) . ?
C64 H64C 1.070(17) . ?
C64 H64A 1.07(2) . ?
C15 C25 1.405(6) . ?
C15 C65 1.408(6) . ?
C25 C35 1.401(7) . ?
C25 C75 1.500(7) . ?
C35 H35 1.078(12) . ?
C35 C45 1.386(8) . ?
C45 H45 1.107(12) . ?
C45 C55 1.388(8) . ?
C55 H55 1.076(15) . ?
C55 C65 1.392(7) . ?
C65 C85 1.506(7) . ?
C75 H75C 1.064(16) . ?
C75 H75B 1.067(14) . ?
C75 H75A 1.09(2) . ?
C85 H85A 1.063(19) . ?
C85 H85B 1.069(15) . ?
C85 H85C 1.086(18) . ?
C16 C66 1.395(7) . ?
C16 C26 1.408(6) . ?
C26 C36 1.390(7) . ?
C26 C76 1.505(7) . ?
C36 H36 1.098(11) . ?
C36 C46 1.398(8) . ?
C46 H46 1.094(13) . ?
C46 C56 1.380(7) . ?
C56 H56 1.093(13) . ?
C56 C66 1.393(7) . ?
C66 C86 1.515(7) . ?
C76 H76B 1.070(13) . ?
C76 H76A 1.097(15) . ?
C76 H76C 1.102(15) . ?
C86 H86C 1.07(2) . ?
C86 H86A 1.07(2) . ?
C86 H86B 1.081(17) . ?
C10 C60 1.390(8) . ?
C10 C20 1.397(7) . ?
C10 C70 1.514(8) . ?
C20 H20 1.084(13) . ?
C20 C30 1.387(8) . ?
C30 H30 1.089(13) . ?
C30 C40 1.386(9) . ?
C40 H40 1.095(18) . ?
C40 C50 1.386(9) . ?
C50 H50 1.076(13) . ?
C50 C60 1.395(9) . ?
C60 H60 1.097(14) . ?
C70 H70A 1.05(2) . ?
C70 H70C 1.066(17) . ?
C70 H70B 1.068(18) . ?
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
D2 Fe1 D1 Fe2 -6.5(6) . . . . ?
N21 Fe1 D1 Fe2 -179.8(5) . . . . ?
D2 Fe2 D1 Fe1 6.2(6) . . . . ?
N14 Fe2 D1 Fe1 -119.5(4) . . . . ?
N24 Fe2 D1 Fe1 125.9(4) . . . . ?
D1 Fe1 D2 Fe2 6.5(6) . . . . ?
N11 Fe1 D2 Fe2 -172.8(5) . . . . ?
D1 Fe2 D2 Fe1 -6.1(6) . . . . ?
N14 Fe2 D2 Fe1 117.8(4) . . . . ?
N24 Fe2 D2 Fe1 -126.4(4) . . . . ?
H2 Fe1 H1 Fe2 0(100) . . . . ?
N21 Fe1 H1 Fe2 -179.8(5) . . . . ?
H2 Fe2 H1 Fe1 0(100) . . . . ?
N14 Fe2 H1 Fe1 -119.5(4) . . . . ?
N24 Fe2 H1 Fe1 125.9(4) . . . . ?
H1 Fe1 H2 Fe2 0(100) . . . . ?
N21 Fe1 H2 Fe2 -179.8(5) . . . . ?
H1 Fe2 H2 Fe1 0(100) . . . . ?
N14 Fe2 H2 Fe1 -119.5(4) . . . . ?
N24 Fe2 H2 Fe1 125.9(4) . . . . ?
C12 N11 C21 C31 172.6(4) . . . . ?
Fe1 N11 C21 C31 -4.2(7) . . . . ?
C12 N11 C21 C11 -6.9(7) . . . . ?
Fe1 N11 C21 C11 176.3(4) . . . . ?
H11A C11 C21 N11 -111.9(12) . . . . ?
H11B C11 C21 N11 129.1(12) . . . . ?
H11C C11 C21 N11 7.2(15) . . . . ?
H11A C11 C21 C31 68.5(12) . . . . ?
H11B C11 C21 C31 -50.5(13) . . . . ?
H11C C11 C21 C31 -172.3(14) . . . . ?
N11 C21 C31 C41 -8.8(7) . . . . ?
C11 C21 C31 C41 170.7(5) . . . . ?
N11 C21 C31 C61 175.1(4) . . . . ?
C11 C21 C31 C61 -5.3(7) . . . . ?
C13 N21 C41 C31 -170.9(4) . . . . ?
Fe1 N21 C41 C31 4.1(6) . . . . ?
C13 N21 C41 C51 9.1(6) . . . . ?
Fe1 N21 C41 C51 -175.9(4) . . . . ?
C21 C31 C41 N21 8.8(7) . . . . ?
C61 C31 C41 N21 -175.1(4) . . . . ?
C21 C31 C41 C51 -171.1(5) . . . . ?
C61 C31 C41 C51 4.9(7) . . . . ?
N21 C41 C51 H51B -127.2(11) . . . . ?
C31 C41 C51 H51B 52.8(12) . . . . ?
N21 C41 C51 H51A -5.0(13) . . . . ?
C31 C41 C51 H51A 175.0(12) . . . . ?
N21 C41 C51 H51C 115.1(11) . . . . ?
C31 C41 C51 H51C -64.9(12) . . . . ?
C41 C31 C61 H61C -77.1(15) . . . . ?
C21 C31 C61 H61C 99.1(15) . . . . ?
C41 C31 C61 H61B 42.8(11) . . . . ?
C21 C31 C61 H61B -140.9(10) . . . . ?
C41 C31 C61 H61A 158.4(11) . . . . ?
C21 C31 C61 H61A -25.3(12) . . . . ?
C21 N11 C12 C62 -92.8(6) . . . . ?
Fe1 N11 C12 C62 84.5(4) . . . . ?
C21 N11 C12 C22 90.9(5) . . . . ?
Fe1 N11 C12 C22 -91.8(5) . . . . ?
C62 C12 C22 C32 0.0(7) . . . . ?
N11 C12 C22 C32 176.2(4) . . . . ?
C62 C12 C22 C72 -178.6(5) . . . . ?
N11 C12 C22 C72 -2.4(7) . . . . ?
C12 C22 C32 H32 -179.1(9) . . . . ?
C72 C22 C32 H32 -0.5(12) . . . . ?
C12 C22 C32 C42 0.6(8) . . . . ?
C72 C22 C32 C42 179.3(5) . . . . ?
H32 C32 C42 H42 -1.2(15) . . . . ?
C22 C32 C42 H42 179.0(10) . . . . ?
H32 C32 C42 C52 179.0(10) . . . . ?
C22 C32 C42 C52 -0.8(8) . . . . ?
H42 C42 C52 H52 0.8(15) . . . . ?
C32 C42 C52 H52 -179.4(10) . . . . ?
H42 C42 C52 C62 -179.4(10) . . . . ?
C32 C42 C52 C62 0.4(8) . . . . ?
C22 C12 C62 C52 -0.5(7) . . . . ?
N11 C12 C62 C52 -176.7(4) . . . . ?
C22 C12 C62 C82 177.5(5) . . . . ?
N11 C12 C62 C82 1.2(7) . . . . ?
H52 C52 C62 C12 -180.0(10) . . . . ?
C42 C52 C62 C12 0.3(8) . . . . ?
H52 C52 C62 C82 2.1(12) . . . . ?
C42 C52 C62 C82 -177.7(5) . . . . ?
C32 C22 C72 H72C -120.2(10) . . . . ?
C12 C22 C72 H72C 58.4(11) . . . . ?
C32 C22 C72 H72A 121.1(13) . . . . ?
C12 C22 C72 H72A -60.3(13) . . . . ?
C32 C22 C72 H72B 0.4(15) . . . . ?
C12 C22 C72 H72B 179.0(13) . . . . ?
C12 C62 C82 H82A -77.6(15) . . . . ?
C52 C62 C82 H82A 100.3(14) . . . . ?
C12 C62 C82 H82C 40.1(15) . . . . ?
C52 C62 C82 H82C -142.0(14) . . . . ?
C12 C62 C82 H82B 163.8(14) . . . . ?
C52 C62 C82 H82B -18.2(16) . . . . ?
C41 N21 C13 C23 91.7(5) . . . . ?
Fe1 N21 C13 C23 -84.0(4) . . . . ?
C41 N21 C13 C63 -90.5(5) . . . . ?
Fe1 N21 C13 C63 93.8(4) . . . . ?
C63 C13 C23 C33 -0.6(7) . . . . ?
N21 C13 C23 C33 177.2(4) . . . . ?
C63 C13 C23 C73 -179.1(5) . . . . ?
N21 C13 C23 C73 -1.4(7) . . . . ?
C13 C23 C33 H33 -179.1(9) . . . . ?
C73 C23 C33 H33 -0.6(11) . . . . ?
C13 C23 C33 C43 1.3(7) . . . . ?
C73 C23 C33 C43 179.8(5) . . . . ?
H33 C33 C43 H43 1.2(15) . . . . ?
C23 C33 C43 H43 -179.2(10) . . . . ?
H33 C33 C43 C53 179.8(9) . . . . ?
C23 C33 C43 C53 -0.6(8) . . . . ?
H43 C43 C53 H53 -1.6(15) . . . . ?
C33 C43 C53 H53 179.8(10) . . . . ?
H43 C43 C53 C63 177.8(10) . . . . ?
C33 C43 C53 C63 -0.8(8) . . . . ?
H53 C53 C63 C13 -179.1(9) . . . . ?
C43 C53 C63 C13 1.4(7) . . . . ?
H53 C53 C63 C83 1.2(12) . . . . ?
C43 C53 C63 C83 -178.3(5) . . . . ?
C23 C13 C63 C53 -0.7(7) . . . . ?
N21 C13 C63 C53 -178.4(4) . . . . ?
C23 C13 C63 C83 179.0(5) . . . . ?
N21 C13 C63 C83 1.2(7) . . . . ?
C33 C23 C73 H73C -113.0(14) . . . . ?
C13 C23 C73 H73C 65.5(15) . . . . ?
C33 C23 C73 H73A 128.3(14) . . . . ?
C13 C23 C73 H73A -53.2(14) . . . . ?
C33 C23 C73 H73B 6.9(15) . . . . ?
C13 C23 C73 H73B -174.6(13) . . . . ?
C53 C63 C83 H83B 1.0(13) . . . . ?
C13 C63 C83 H83B -178.6(12) . . . . ?
C53 C63 C83 H83A 122.0(10) . . . . ?
C13 C63 C83 H83A -57.7(11) . . . . ?
C53 C63 C83 H83C -119.8(11) . . . . ?
C13 C63 C83 H83C 60.6(12) . . . . ?
C15 N14 C24 C34 171.5(4) . . . . ?
Fe2 N14 C24 C34 -5.1(6) . . . . ?
C15 N14 C24 C14 -7.9(6) . . . . ?
Fe2 N14 C24 C14 175.5(3) . . . . ?
H14B C14 C24 N14 119.5(12) . . . . ?
H14A C14 C24 N14 -121.9(11) . . . . ?
H14C C14 C24 N14 -3.4(13) . . . . ?
H14B C14 C24 C34 -60.0(12) . . . . ?
H14A C14 C24 C34 58.6(11) . . . . ?
H14C C14 C24 C34 177.1(12) . . . . ?
N14 C24 C34 C44 -4.2(7) . . . . ?
C14 C24 C34 C44 175.3(4) . . . . ?
N14 C24 C34 C64 -179.5(4) . . . . ?
C14 C24 C34 C64 -0.1(6) . . . . ?
C16 N24 C44 C34 -176.0(4) . . . . ?
Fe2 N24 C44 C34 2.2(6) . . . . ?
C16 N24 C44 C54 3.0(6) . . . . ?
Fe2 N24 C44 C54 -178.8(3) . . . . ?
C24 C34 C44 N24 5.7(7) . . . . ?
C64 C34 C44 N24 -178.9(4) . . . . ?
C24 C34 C44 C54 -173.4(4) . . . . ?
C64 C34 C44 C54 2.0(6) . . . . ?
N24 C44 C54 H54C 117.2(11) . . . . ?
C34 C44 C54 H54C -63.7(12) . . . . ?
N24 C44 C54 H54B -124.4(11) . . . . ?
C34 C44 C54 H54B 54.7(11) . . . . ?
N24 C44 C54 H54A -2.3(11) . . . . ?
C34 C44 C54 H54A 176.8(10) . . . . ?
C24 C34 C64 H64B -14.7(12) . . . . ?
C44 C34 C64 H64B 169.6(11) . . . . ?
C24 C34 C64 H64C -134.0(12) . . . . ?
C44 C34 C64 H64C 50.3(12) . . . . ?
C24 C34 C64 H64A 107.9(11) . . . . ?
C44 C34 C64 H64A -67.9(11) . . . . ?
C24 N14 C15 C25 -88.9(5) . . . . ?
Fe2 N14 C15 C25 88.3(4) . . . . ?
C24 N14 C15 C65 95.5(5) . . . . ?
Fe2 N14 C15 C65 -87.3(5) . . . . ?
C65 C15 C25 C35 -2.4(7) . . . . ?
N14 C15 C25 C35 -178.0(5) . . . . ?
C65 C15 C25 C75 177.7(5) . . . . ?
N14 C15 C25 C75 2.1(7) . . . . ?
C15 C25 C35 H35 180.0(12) . . . . ?
C75 C25 C35 H35 -0.1(14) . . . . ?
C15 C25 C35 C45 2.0(8) . . . . ?
C75 C25 C35 C45 -178.0(6) . . . . ?
H35 C35 C45 H45 1.4(19) . . . . ?
C25 C35 C45 H45 179.3(13) . . . . ?
H35 C35 C45 C55 -178.1(12) . . . . ?
C25 C35 C45 C55 -0.2(9) . . . . ?
H45 C45 C55 H55 -0.7(19) . . . . ?
C35 C45 C55 H55 178.8(12) . . . . ?
H45 C45 C55 C65 179.2(13) . . . . ?
C35 C45 C55 C65 -1.3(10) . . . . ?
H55 C55 C65 C15 -179.2(12) . . . . ?
C45 C55 C65 C15 0.9(9) . . . . ?
H55 C55 C65 C85 0.0(14) . . . . ?
C45 C55 C65 C85 -179.8(6) . . . . ?
C25 C15 C65 C55 1.0(8) . . . . ?
N14 C15 C65 C55 176.5(5) . . . . ?
C25 C15 C65 C85 -178.3(5) . . . . ?
N14 C15 C65 C85 -2.8(7) . . . . ?
C35 C25 C75 H75C -129.0(14) . . . . ?
C15 C25 C75 H75C 50.9(15) . . . . ?
C35 C25 C75 H75B -6.1(16) . . . . ?
C15 C25 C75 H75B 173.8(15) . . . . ?
C35 C25 C75 H75A 111.0(13) . . . . ?
C15 C25 C75 H75A -69.1(13) . . . . ?
C55 C65 C85 H85A 118.5(14) . . . . ?
C15 C65 C85 H85A -62.3(14) . . . . ?
C55 C65 C85 H85B -2.6(15) . . . . ?
C15 C65 C85 H85B 176.6(13) . . . . ?
C55 C65 C85 H85C -120.9(12) . . . . ?
C15 C65 C85 H85C 58.4(12) . . . . ?
C44 N24 C16 C66 94.8(5) . . . . ?
Fe2 N24 C16 C66 -83.7(4) . . . . ?
C44 N24 C16 C26 -91.1(5) . . . . ?
Fe2 N24 C16 C26 90.5(4) . . . . ?
C66 C16 C26 C36 0.3(6) . . . . ?
N24 C16 C26 C36 -173.7(4) . . . . ?
C66 C16 C26 C76 178.9(4) . . . . ?
N24 C16 C26 C76 4.8(6) . . . . ?
C16 C26 C36 H36 -179.9(9) . . . . ?
C76 C26 C36 H36 1.6(11) . . . . ?
C16 C26 C36 C46 0.5(7) . . . . ?
C76 C26 C36 C46 -178.0(5) . . . . ?
H36 C36 C46 H46 -0.6(13) . . . . ?
C26 C36 C46 H46 179.0(9) . . . . ?
H36 C36 C46 C56 179.3(9) . . . . ?
C26 C36 C46 C56 -1.1(7) . . . . ?
H46 C46 C56 H56 -1.0(14) . . . . ?
C36 C46 C56 H56 179.1(10) . . . . ?
H46 C46 C56 C66 -179.1(9) . . . . ?
C36 C46 C56 C66 0.9(7) . . . . ?
H56 C56 C66 C16 -178.3(9) . . . . ?
C46 C56 C66 C16 -0.2(7) . . . . ?
H56 C56 C66 C86 0.2(11) . . . . ?
C46 C56 C66 C86 178.3(5) . . . . ?
C26 C16 C66 C56 -0.5(6) . . . . ?
N24 C16 C66 C56 173.6(4) . . . . ?
C26 C16 C66 C86 -179.0(5) . . . . ?
N24 C16 C66 C86 -4.9(6) . . . . ?
C36 C26 C76 H76B -1.3(11) . . . . ?
C16 C26 C76 H76B -179.8(10) . . . . ?
C36 C26 C76 H76A 118.9(10) . . . . ?
C16 C26 C76 H76A -59.6(10) . . . . ?
C36 C26 C76 H76C -122.2(10) . . . . ?
C16 C26 C76 H76C 59.4(10) . . . . ?
C56 C66 C86 H86C -111.4(13) . . . . ?
C16 C66 C86 H86C 67.0(13) . . . . ?
C56 C66 C86 H86A 129.5(13) . . . . ?
C16 C66 C86 H86A -52.1(13) . . . . ?
C56 C66 C86 H86B 8.4(14) . . . . ?
C16 C66 C86 H86B -173.2(12) . . . . ?
C60 C10 C20 H20 -178.8(10) . . . . ?
C70 C10 C20 H20 1.7(12) . . . . ?
C60 C10 C20 C30 1.5(8) . . . . ?
C70 C10 C20 C30 -178.0(5) . . . . ?
H20 C20 C30 H30 -0.3(16) . . . . ?
C10 C20 C30 H30 179.4(11) . . . . ?
H20 C20 C30 C40 -179.9(10) . . . . ?
C10 C20 C30 C40 -0.2(8) . . . . ?
H30 C30 C40 H40 0.2(17) . . . . ?
C20 C30 C40 H40 179.9(11) . . . . ?
H30 C30 C40 C50 179.3(11) . . . . ?
C20 C30 C40 C50 -1.1(9) . . . . ?
H40 C40 C50 H50 0.1(17) . . . . ?
C30 C40 C50 H50 -178.9(11) . . . . ?
H40 C40 C50 C60 -179.9(11) . . . . ?
C30 C40 C50 C60 1.1(9) . . . . ?
C20 C10 C60 H60 -179.7(10) . . . . ?
C70 C10 C60 H60 -0.2(12) . . . . ?
C20 C10 C60 C50 -1.5(8) . . . . ?
C70 C10 C60 C50 178.0(5) . . . . ?
H50 C50 C60 H60 -1.6(16) . . . . ?
C40 C50 C60 H60 178.4(11) . . . . ?
H50 C50 C60 C10 -179.8(11) . . . . ?
C40 C50 C60 C10 0.2(9) . . . . ?
C60 C10 C70 H70A 155.7(15) . . . . ?
C20 C10 C70 H70A -24.8(16) . . . . ?
C60 C10 C70 H70C -85.6(14) . . . . ?
C20 C10 C70 H70C 93.8(14) . . . . ?
C60 C10 C70 H70B 34.4(17) . . . . ?
C20 C10 C70 H70B -146.1(16) . . . . ?
