# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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. 
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data_007-14051
_database_code_depnum_ccdc_archive 'CCDC 1940222'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2022-07-13 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;

_vrf_PLAT939_007-14051           
;
PROBLEM: Large Value of Not (SHELXL) Weight Optimized S .     118.67       
RESPONSE: The large S value is related to the effects of twinning on the reflections. There
could be a third component within the reflections, but the model reported here was found to
have good metrics with only a two component reflection list.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C44 H56 Fe2 N4'
_chemical_formula_sum            'C44 H56 Fe2 N4'
_chemical_formula_weight         752.62

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1005(4)
_cell_length_b                   11.3249(4)
_cell_length_c                   18.9146(4)
_cell_angle_alpha                103.931(2)
_cell_angle_beta                 93.575(2)
_cell_angle_gamma                116.835(4)
_cell_volume                     2018.76(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      32.12

_exptl_crystal_description       Needle
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    6.012
_xtal_radius                     
;
0.040
;
_shelx_estimated_absorpt_T_min   0.379
_shelx_estimated_absorpt_T_max   0.795
_exptl_absorpt_correction_type   sphere
_exptl_crystal_size_rad          0.040
_exptl_absorpt_correction_T_min  0.04665
_exptl_absorpt_correction_T_max  0.13661
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Spherical absorption correction 
 using equivalent radius and absorption coefficient. 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'microfocus rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            15047
_diffrn_reflns_av_unetI/netI     0.1260
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.455
_diffrn_reflns_theta_max         68.670
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             15047
_reflns_number_gt                9224
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2013/2 (Sheldrick, 2014)'
_computing_molecular_graphics    
;
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., 
OLEX2: A complete structure solution, refinement and analysis program
(2009). J. Appl. Cryst., 42, 339-341.
;
_refine_special_details          
; 
 Refined as a 2-component twin. 

 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

The hydrogen atoms were first found in the difference map, then generated
geometrically and refined as riding atoms with C-H distances = 0.95 - 0.99 
angstroms and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
= 1.5 times Ueq(C) for CH3 groups. The only exceptions are H1 and H2, which 
were found in the difference map and freely refined.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1498P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15047
_refine_ls_number_parameters     474
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0708
_refine_ls_wR_factor_ref         0.2948
_refine_ls_wR_factor_gt          0.2625
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.37213(9) 0.51521(10) 0.70327(5) 0.0663(3) Uani 1 1 d . . . . .
Fe2 Fe 0.30111(10) 0.66542(9) 0.78905(5) 0.0665(3) Uani 1 1 d . . . . .
H2 H 0.425(8) 0.618(8) 0.784(4) 0.10(2) Uiso 1 1 d . . . . .
H1 H 0.241(8) 0.539(8) 0.692(4) 0.09(2) Uiso 1 1 d . . . . .
N11 N 0.5423(5) 0.5097(5) 0.6965(3) 0.0661(11) Uani 1 1 d . . . . .
C11 C 0.7123(7) 0.4497(8) 0.6468(4) 0.0806(17) Uani 1 1 d . . . . .
H11A H 0.7546 0.4804 0.6994 0.121 Uiso 1 1 calc R U . . .
H11B H 0.7687 0.5182 0.6230 0.121 Uiso 1 1 calc R U . . .
H11C H 0.7060 0.3599 0.6223 0.121 Uiso 1 1 calc R U . . .
C21 C 0.5693(6) 0.4353(6) 0.6400(3) 0.0674(14) Uani 1 1 d . . . . .
C31 C 0.4687(7) 0.3379(6) 0.5767(3) 0.0683(14) Uani 1 1 d . . . . .
C41 C 0.3281(7) 0.2946(7) 0.5689(3) 0.0696(14) Uani 1 1 d . . . . .
C51 C 0.2302(8) 0.1700(8) 0.5042(4) 0.0865(19) Uani 1 1 d . . . . .
H51A H 0.1355 0.1387 0.5119 0.130 Uiso 1 1 calc R U . . .
H51B H 0.2529 0.0948 0.5005 0.130 Uiso 1 1 calc R U . . .
H51C H 0.2388 0.1957 0.4581 0.130 Uiso 1 1 calc R U . . .
C61 C 0.5186(8) 0.2733(9) 0.5119(4) 0.0881(19) Uani 1 1 d . . . . .
H61A H 0.4986 0.1800 0.5125 0.132 Uiso 1 1 calc R U . . .
H61B H 0.6181 0.3312 0.5172 0.132 Uiso 1 1 calc R U . . .
H61C H 0.4710 0.2675 0.4648 0.132 Uiso 1 1 calc R U . . .
C12 C 0.6485(6) 0.5944(7) 0.7625(4) 0.0697(14) Uani 1 1 d . . . . .
C22 C 0.7395(7) 0.7321(7) 0.7701(4) 0.0830(18) Uani 1 1 d . . . . .
C32 C 0.8371(8) 0.8098(9) 0.8380(6) 0.109(3) Uani 1 1 d . . . . .
H32 H 0.9010 0.9047 0.8457 0.130 Uiso 1 1 calc R U . . .
C42 C 0.8403(9) 0.7495(10) 0.8929(5) 0.103(2) Uani 1 1 d . . . . .
H42 H 0.9066 0.8034 0.9378 0.124 Uiso 1 1 calc R U . . .
C52 C 0.7513(8) 0.6161(9) 0.8838(4) 0.090(2) Uani 1 1 d . . . . .
H52 H 0.7560 0.5765 0.9222 0.108 Uiso 1 1 calc R U . . .
C62 C 0.6526(7) 0.5350(7) 0.8195(4) 0.0773(16) Uani 1 1 d . . . . .
C72 C 0.7330(9) 0.7913(9) 0.7087(6) 0.108(3) Uani 1 1 d . . . . .
H72A H 0.7469 0.7384 0.6638 0.162 Uiso 1 1 calc R U . . .
H72B H 0.8052 0.8885 0.7229 0.162 Uiso 1 1 calc R U . . .
H72C H 0.6427 0.7859 0.6991 0.162 Uiso 1 1 calc R U . . .
C82 C 0.5530(8) 0.3859(8) 0.8111(4) 0.090(2) Uani 1 1 d . . . . .
H82A H 0.4596 0.3738 0.8092 0.135 Uiso 1 1 calc R U . . .
H82B H 0.5782 0.3606 0.8535 0.135 Uiso 1 1 calc R U . . .
H82C H 0.5563 0.3261 0.7651 0.135 Uiso 1 1 calc R U . . .
C13 C 0.1280(6) 0.2944(6) 0.6083(3) 0.0627(13) Uani 1 1 d . . . . .
C63 C 0.0591(6) 0.3393(6) 0.5662(4) 0.0695(14) Uani 1 1 d . . . . .
C53 C -0.0815(7) 0.2857(7) 0.5596(4) 0.0755(16) Uani 1 1 d . . . . .
H33 H -0.1289 0.3158 0.5309 0.091 Uiso 1 1 calc R U . . .
C43 C -0.1545(6) 0.1873(7) 0.5948(4) 0.0736(15) Uani 1 1 d . . . . .
H43 H -0.2513 0.1508 0.5902 0.088 Uiso 1 1 calc R U . . .
C33 C -0.0858(6) 0.1436(6) 0.6362(4) 0.0725(15) Uani 1 1 d . . . . .
H53 H -0.1362 0.0767 0.6600 0.087 Uiso 1 1 calc R U . . .
C23 C 0.0560(6) 0.1952(6) 0.6439(3) 0.0662(13) Uani 1 1 d . . . . .
C83 C 0.1411(7) 0.4470(8) 0.5289(4) 0.0815(18) Uani 1 1 d . . . . .
H73A H 0.0778 0.4545 0.4940 0.122 Uiso 1 1 calc R U . . .
H73B H 0.2011 0.4188 0.5020 0.122 Uiso 1 1 calc R U . . .
H73C H 0.1975 0.5371 0.5668 0.122 Uiso 1 1 calc R U . . .
C73 C 0.1318(7) 0.1483(7) 0.6896(4) 0.0804(17) Uani 1 1 d . . . . .
H83A H 0.1911 0.2252 0.7341 0.121 Uiso 1 1 calc R U . . .
H83B H 0.1884 0.1190 0.6600 0.121 Uiso 1 1 calc R U . . .
H83C H 0.0653 0.0703 0.7043 0.121 Uiso 1 1 calc R U . . .
N24 N 0.3100(5) 0.8458(5) 0.8047(3) 0.0630(11) Uani 1 1 d . . . . .
N14 N 0.2173(5) 0.6433(5) 0.8757(3) 0.0631(11) Uani 1 1 d . . . . .
C54 C 0.3052(8) 1.0597(7) 0.8641(4) 0.0804(17) Uani 1 1 d . . . . .
H11D H 0.3765 1.1300 0.9071 0.121 Uiso 1 1 calc R U . . .
H11E H 0.2186 1.0620 0.8677 0.121 Uiso 1 1 calc R U . . .
H11F H 0.3340 1.0790 0.8184 0.121 Uiso 1 1 calc R U . . .
C44 C 0.2848(6) 0.9191(6) 0.8628(3) 0.0658(13) Uani 1 1 d . . . . .
C34 C 0.2390(6) 0.8702(6) 0.9230(3) 0.0679(13) Uani 1 1 d . . . . .
C24 C 0.2005(6) 0.7348(6) 0.9271(3) 0.0647(13) Uani 1 1 d . . . . .
C14 C 0.1343(7) 0.6902(7) 0.9903(4) 0.0780(16) Uani 1 1 d . . . . .
H51D H 0.1002 0.5904 0.9807 0.117 Uiso 1 1 calc R U . . .
H51E H 0.0573 0.7101 0.9942 0.117 Uiso 1 1 calc R U . . .
H51F H 0.2025 0.7412 1.0369 0.117 Uiso 1 1 calc R U . . .
C64 C 0.2251(8) 0.9706(8) 0.9889(4) 0.0830(17) Uani 1 1 d . . . . .
H61D H 0.1625 1.0012 0.9712 0.124 Uiso 1 1 calc R U . . .
H61E H 0.3157 1.0513 1.0118 0.124 Uiso 1 1 calc R U . . .
H61F H 0.1881 0.9230 1.0257 0.124 Uiso 1 1 calc R U . . .
C16 C 0.3539(6) 0.9022(6) 0.7457(3) 0.0663(13) Uani 1 1 d . . . . .
C26 C 0.2578(8) 0.8704(7) 0.6826(4) 0.0801(17) Uani 1 1 d . . . . .
C36 C 0.3065(11) 0.9262(9) 0.6249(4) 0.102(3) Uani 1 1 d . . . . .
H312 H 0.2442 0.9074 0.5817 0.123 Uiso 1 1 calc R U . . .
C46 C 0.4503(11) 1.0109(10) 0.6324(5) 0.105(3) Uani 1 1 d . . . . .
H412 H 0.4838 1.0491 0.5937 0.126 Uiso 1 1 calc R U . . .
C56 C 0.5397(10) 1.0384(9) 0.6925(5) 0.101(2) Uani 1 1 d . . . . .
H512 H 0.6354 1.0947 0.6954 0.121 Uiso 1 1 calc R U . . .
C66 C 0.4960(8) 0.9869(8) 0.7499(4) 0.0831(17) Uani 1 1 d . . . . .
C76 C 0.1065(8) 0.7793(9) 0.6799(5) 0.101(2) Uani 1 1 d . . . . .
H71A H 0.0890 0.6850 0.6764 0.151 Uiso 1 1 calc R U . . .
H71B H 0.0518 0.7771 0.6363 0.151 Uiso 1 1 calc R U . . .
H71C H 0.0806 0.8169 0.7251 0.151 Uiso 1 1 calc R U . . .
C86 C 0.5979(7) 1.0204(9) 0.8184(5) 0.102(2) Uani 1 1 d . . . . .
H81A H 0.5784 1.0704 0.8621 0.152 Uiso 1 1 calc R U . . .
H81B H 0.6916 1.0784 0.8124 0.152 Uiso 1 1 calc R U . . .
H81C H 0.5898 0.9341 0.8250 0.152 Uiso 1 1 calc R U . . .
C15 C 0.1740(6) 0.5054(6) 0.8808(3) 0.0645(13) Uani 1 1 d . . . . .
C65 C 0.0438(6) 0.3983(6) 0.8425(4) 0.0693(14) Uani 1 1 d . . . . .
C55 C 0.0070(6) 0.2648(7) 0.8462(4) 0.0738(15) Uani 1 1 d . . . . .
H313 H -0.0813 0.1901 0.8210 0.089 Uiso 1 1 calc R U . . .
C45 C 0.0975(7) 0.2400(7) 0.8864(4) 0.0767(16) Uani 1 1 d . . . . .
H413 H 0.0708 0.1491 0.8890 0.092 Uiso 1 1 calc R U . . .
C35 C 0.2256(7) 0.3473(7) 0.9221(4) 0.0725(15) Uani 1 1 d . . . . .
H513 H 0.2874 0.3289 0.9485 0.087 Uiso 1 1 calc R U . . .
C25 C 0.2672(6) 0.4809(6) 0.9208(3) 0.0671(14) Uani 1 1 d . . . . .
C85 C -0.0536(7) 0.4255(8) 0.7990(4) 0.0851(19) Uani 1 1 d . . . . .
H71D H -0.0558 0.5080 0.8287 0.128 Uiso 1 1 calc R U . . .
H71E H -0.1461 0.3453 0.7867 0.128 Uiso 1 1 calc R U . . .
H71F H -0.0224 0.4408 0.7530 0.128 Uiso 1 1 calc R U . . .
C75 C 0.4083(7) 0.5984(7) 0.9602(4) 0.0810(18) Uani 1 1 d . . . . .
H81D H 0.4538 0.5660 0.9909 0.121 Uiso 1 1 calc R U . . .
H81E H 0.3995 0.6753 0.9918 0.121 Uiso 1 1 calc R U . . .
H81F H 0.4633 0.6301 0.9234 0.121 Uiso 1 1 calc R U . . .
N21 N 0.2759(5) 0.3537(5) 0.6178(3) 0.0639(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N21 1.923(5) . ?
Fe1 N11 1.929(5) . ?
Fe1 Fe2 2.4878(13) . ?
Fe1 H2 1.56(8) . ?
Fe1 H1 1.61(7) . ?
Fe2 N14 1.948(5) . ?
Fe2 N24 1.948(5) . ?
Fe2 H2 1.69(8) . ?
Fe2 H1 1.89(7) . ?
N11 C21 1.334(8) . ?
N11 C12 1.445(8) . ?
C11 C21 1.513(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 C31 1.409(9) . ?
C31 C41 1.394(9) . ?
C31 C61 1.537(9) . ?
C41 N21 1.325(8) . ?
C41 C51 1.514(10) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C12 C22 1.387(9) . ?
C12 C62 1.408(9) . ?
C22 C32 1.421(12) . ?
C22 C72 1.487(11) . ?
C32 C42 1.381(13) . ?
C32 H32 0.9500 . ?
C42 C52 1.339(12) . ?
C42 H42 0.9500 . ?
C52 C62 1.383(10) . ?
C52 H52 0.9500 . ?
C62 C82 1.505(10) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C13 C63 1.396(8) . ?
C13 C23 1.406(8) . ?
C13 N21 1.445(7) . ?
C63 C53 1.379(8) . ?
C63 C83 1.518(9) . ?
C53 C43 1.397(9) . ?
C53 H33 0.9500 . ?
C43 C33 1.375(8) . ?
C43 H43 0.9500 . ?
C33 C23 1.393(8) . ?
C33 H53 0.9500 . ?
C23 C73 1.506(8) . ?
C83 H73A 0.9800 . ?
C83 H73B 0.9800 . ?
C83 H73C 0.9800 . ?
C73 H83A 0.9800 . ?
C73 H83B 0.9800 . ?
C73 H83C 0.9800 . ?
N24 C44 1.335(8) . ?
N24 C16 1.422(7) . ?
N14 C24 1.328(7) . ?
N14 C15 1.442(7) . ?
C54 C44 1.496(8) . ?
C54 H11D 0.9800 . ?
C54 H11E 0.9800 . ?
C54 H11F 0.9800 . ?
C44 C34 1.409(9) . ?
C34 C24 1.417(8) . ?
C34 C64 1.540(9) . ?
C24 C14 1.514(9) . ?
C14 H51D 0.9800 . ?
C14 H51E 0.9800 . ?
C14 H51F 0.9800 . ?
C64 H61D 0.9800 . ?
C64 H61E 0.9800 . ?
C64 H61F 0.9800 . ?
C16 C26 1.406(8) . ?
C16 C66 1.412(9) . ?
C26 C36 1.407(11) . ?
C26 C76 1.512(11) . ?
C36 C46 1.419(13) . ?
C36 H312 0.9500 . ?
C46 C56 1.335(13) . ?
C46 H412 0.9500 . ?
C56 C66 1.368(11) . ?
C56 H512 0.9500 . ?
C66 C86 1.515(11) . ?
C76 H71A 0.9800 . ?
C76 H71B 0.9800 . ?
C76 H71C 0.9800 . ?
C86 H81A 0.9800 . ?
C86 H81B 0.9800 . ?
C86 H81C 0.9800 . ?
C15 C65 1.396(8) . ?
C15 C25 1.408(8) . ?
C65 C55 1.398(9) . ?
C65 C85 1.501(8) . ?
C55 C45 1.389(9) . ?
C55 H313 0.9500 . ?
C45 C35 1.371(9) . ?
C45 H413 0.9500 . ?
C35 C25 1.375(8) . ?
C35 H513 0.9500 . ?
C25 C75 1.508(8) . ?
C85 H71D 0.9800 . ?
C85 H71E 0.9800 . ?
C85 H71F 0.9800 . ?
C75 H81D 0.9800 . ?
C75 H81E 0.9800 . ?
C75 H81F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N21 Fe1 N11 91.0(2) . . ?
N21 Fe1 Fe2 133.92(15) . . ?
N11 Fe1 Fe2 135.04(16) . . ?
N21 Fe1 H2 164(3) . . ?
N11 Fe1 H2 95(3) . . ?
Fe2 Fe1 H2 42(3) . . ?
N21 Fe1 H1 87(3) . . ?
N11 Fe1 H1 165(3) . . ?
Fe2 Fe1 H1 50(3) . . ?
H2 Fe1 H1 91(4) . . ?
N14 Fe2 N24 90.5(2) . . ?
N14 Fe2 Fe1 131.24(14) . . ?
N24 Fe2 Fe1 138.23(15) . . ?
N14 Fe2 H2 114(3) . . ?
N24 Fe2 H2 131(3) . . ?
Fe1 Fe2 H2 38(3) . . ?
N14 Fe2 H1 129(2) . . ?
N24 Fe2 H1 120(2) . . ?
Fe1 Fe2 H1 40(2) . . ?
H2 Fe2 H1 78(3) . . ?
C21 N11 C12 118.4(5) . . ?
C21 N11 Fe1 127.6(4) . . ?
C12 N11 Fe1 114.0(4) . . ?
C21 C11 H11A 109.5 . . ?
C21 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C21 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N11 C21 C31 122.9(5) . . ?
N11 C21 C11 118.2(5) . . ?
C31 C21 C11 118.8(6) . . ?
C41 C31 C21 125.1(6) . . ?
C41 C31 C61 118.0(6) . . ?
C21 C31 C61 117.0(6) . . ?
N21 C41 C31 122.8(6) . . ?
N21 C41 C51 118.5(6) . . ?
C31 C41 C51 118.5(6) . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C31 C61 H61A 109.5 . . ?
C31 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C31 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C22 C12 C62 121.6(6) . . ?
C22 C12 N11 120.2(6) . . ?
C62 C12 N11 118.2(6) . . ?
C12 C22 C32 116.7(7) . . ?
C12 C22 C72 120.2(7) . . ?
C32 C22 C72 123.1(7) . . ?
C42 C32 C22 120.9(8) . . ?
C42 C32 H32 119.5 . . ?
C22 C32 H32 119.5 . . ?
C52 C42 C32 121.0(8) . . ?
C52 C42 H42 119.5 . . ?
C32 C42 H42 119.5 . . ?
C42 C52 C62 121.0(8) . . ?
C42 C52 H52 119.5 . . ?
C62 C52 H52 119.5 . . ?
C52 C62 C12 118.8(7) . . ?
C52 C62 C82 119.9(7) . . ?
C12 C62 C82 121.3(6) . . ?
C22 C72 H72A 109.5 . . ?
C22 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C22 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C62 C82 H82A 109.5 . . ?
C62 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C62 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C63 C13 C23 120.9(5) . . ?
C63 C13 N21 119.9(5) . . ?
C23 C13 N21 119.2(5) . . ?
C53 C63 C13 119.5(5) . . ?
C53 C63 C83 121.5(5) . . ?
C13 C63 C83 119.0(5) . . ?
C63 C53 C43 120.4(5) . . ?
C63 C53 H33 119.8 . . ?
C43 C53 H33 119.8 . . ?
C33 C43 C53 119.7(6) . . ?
C33 C43 H43 120.1 . . ?
C53 C43 H43 120.1 . . ?
C43 C33 C23 121.5(6) . . ?
C43 C33 H53 119.3 . . ?
C23 C33 H53 119.3 . . ?
C33 C23 C13 118.0(5) . . ?
C33 C23 C73 121.7(5) . . ?
C13 C23 C73 120.3(5) . . ?
C63 C83 H73A 109.5 . . ?
C63 C83 H73B 109.5 . . ?
H73A C83 H73B 109.5 . . ?
C63 C83 H73C 109.5 . . ?
H73A C83 H73C 109.5 . . ?
H73B C83 H73C 109.5 . . ?
C23 C73 H83A 109.5 . . ?
C23 C73 H83B 109.5 . . ?
H83A C73 H83B 109.5 . . ?
C23 C73 H83C 109.5 . . ?
H83A C73 H83C 109.5 . . ?
H83B C73 H83C 109.5 . . ?
C44 N24 C16 119.4(5) . . ?
C44 N24 Fe2 128.3(4) . . ?
C16 N24 Fe2 112.2(4) . . ?
C24 N14 C15 120.5(5) . . ?
C24 N14 Fe2 129.5(4) . . ?
C15 N14 Fe2 110.0(4) . . ?
C44 C54 H11D 109.5 . . ?
C44 C54 H11E 109.5 . . ?
H11D C54 H11E 109.5 . . ?
C44 C54 H11F 109.5 . . ?
H11D C54 H11F 109.5 . . ?
H11E C54 H11F 109.5 . . ?
N24 C44 C34 123.1(5) . . ?
N24 C44 C54 118.7(6) . . ?
C34 C44 C54 118.1(6) . . ?
C44 C34 C24 125.5(6) . . ?
C44 C34 C64 117.3(5) . . ?
C24 C34 C64 117.1(5) . . ?
N14 C24 C34 122.0(5) . . ?
N14 C24 C14 118.3(5) . . ?
C34 C24 C14 119.7(5) . . ?
C24 C14 H51D 109.5 . . ?
C24 C14 H51E 109.5 . . ?
H51D C14 H51E 109.5 . . ?
C24 C14 H51F 109.5 . . ?
H51D C14 H51F 109.5 . . ?
H51E C14 H51F 109.5 . . ?
C34 C64 H61D 109.5 . . ?
C34 C64 H61E 109.5 . . ?
H61D C64 H61E 109.5 . . ?
C34 C64 H61F 109.5 . . ?
H61D C64 H61F 109.5 . . ?
H61E C64 H61F 109.5 . . ?
C26 C16 C66 120.3(6) . . ?
C26 C16 N24 120.5(6) . . ?
C66 C16 N24 119.2(5) . . ?
C16 C26 C36 118.5(7) . . ?
C16 C26 C76 118.9(6) . . ?
C36 C26 C76 122.6(7) . . ?
C26 C36 C46 118.7(7) . . ?
C26 C36 H312 120.7 . . ?
C46 C36 H312 120.7 . . ?
C56 C46 C36 121.7(8) . . ?
C56 C46 H412 119.1 . . ?
C36 C46 H412 119.1 . . ?
C46 C56 C66 121.2(9) . . ?
C46 C56 H512 119.4 . . ?
C66 C56 H512 119.4 . . ?
C56 C66 C16 119.6(7) . . ?
C56 C66 C86 120.8(7) . . ?
C16 C66 C86 119.5(6) . . ?
C26 C76 H71A 109.5 . . ?
C26 C76 H71B 109.5 . . ?
H71A C76 H71B 109.5 . . ?
C26 C76 H71C 109.5 . . ?
H71A C76 H71C 109.5 . . ?
H71B C76 H71C 109.5 . . ?
C66 C86 H81A 109.5 . . ?
C66 C86 H81B 109.5 . . ?
H81A C86 H81B 109.5 . . ?
C66 C86 H81C 109.5 . . ?
H81A C86 H81C 109.5 . . ?
H81B C86 H81C 109.5 . . ?
C65 C15 C25 121.7(5) . . ?
C65 C15 N14 119.2(5) . . ?
C25 C15 N14 119.0(5) . . ?
C15 C65 C55 117.8(5) . . ?
C15 C65 C85 121.2(6) . . ?
C55 C65 C85 121.1(6) . . ?
C45 C55 C65 120.9(6) . . ?
C45 C55 H313 119.5 . . ?
C65 C55 H313 119.5 . . ?
C35 C45 C55 119.7(6) . . ?
C35 C45 H413 120.2 . . ?
C55 C45 H413 120.2 . . ?
C45 C35 C25 122.0(6) . . ?
C45 C35 H513 119.0 . . ?
C25 C35 H513 119.0 . . ?
C35 C25 C15 117.9(5) . . ?
C35 C25 C75 121.6(5) . . ?
C15 C25 C75 120.4(5) . . ?
C65 C85 H71D 109.5 . . ?
C65 C85 H71E 109.5 . . ?
H71D C85 H71E 109.5 . . ?
C65 C85 H71F 109.5 . . ?
H71D C85 H71F 109.5 . . ?
H71E C85 H71F 109.5 . . ?
C25 C75 H81D 109.5 . . ?
C25 C75 H81E 109.5 . . ?
H81D C75 H81E 109.5 . . ?
C25 C75 H81F 109.5 . . ?
H81D C75 H81F 109.5 . . ?
H81E C75 H81F 109.5 . . ?
C41 N21 C13 118.8(5) . . ?
C41 N21 Fe1 128.4(4) . . ?
C13 N21 Fe1 112.7(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
C12 N11 C21 C31 172.8(5) . . . . ?
Fe1 N11 C21 C31 -5.2(8) . . . . ?
C12 N11 C21 C11 -3.1(8) . . . . ?
Fe1 N11 C21 C11 178.9(4) . . . . ?
N11 C21 C31 C41 -8.5(9) . . . . ?
C11 C21 C31 C41 167.4(6) . . . . ?
N11 C21 C31 C61 172.7(6) . . . . ?
C11 C21 C31 C61 -11.5(8) . . . . ?
C21 C31 C41 N21 8.3(9) . . . . ?
C61 C31 C41 N21 -172.8(6) . . . . ?
C21 C31 C41 C51 -168.3(6) . . . . ?
C61 C31 C41 C51 10.5(8) . . . . ?
C21 N11 C12 C22 92.2(7) . . . . ?
Fe1 N11 C12 C22 -89.6(7) . . . . ?
C21 N11 C12 C62 -90.5(7) . . . . ?
Fe1 N11 C12 C62 87.7(6) . . . . ?
C62 C12 C22 C32 0.2(10) . . . . ?
N11 C12 C22 C32 177.4(6) . . . . ?
C62 C12 C22 C72 179.6(7) . . . . ?
N11 C12 C22 C72 -3.2(10) . . . . ?
C12 C22 C32 C42 0.4(12) . . . . ?
C72 C22 C32 C42 -179.0(8) . . . . ?
C22 C32 C42 C52 -0.2(13) . . . . ?
C32 C42 C52 C62 -0.6(13) . . . . ?
C42 C52 C62 C12 1.2(11) . . . . ?
C42 C52 C62 C82 -179.4(8) . . . . ?
C22 C12 C62 C52 -0.9(10) . . . . ?
N11 C12 C62 C52 -178.2(6) . . . . ?
C22 C12 C62 C82 179.6(7) . . . . ?
N11 C12 C62 C82 2.3(9) . . . . ?
C23 C13 C63 C53 0.1(10) . . . . ?
N21 C13 C63 C53 -177.8(6) . . . . ?
C23 C13 C63 C83 179.8(6) . . . . ?
N21 C13 C63 C83 1.9(9) . . . . ?
C13 C63 C53 C43 0.1(10) . . . . ?
C83 C63 C53 C43 -179.6(7) . . . . ?
C63 C53 C43 C33 -0.1(10) . . . . ?
C53 C43 C33 C23 0.0(10) . . . . ?
C43 C33 C23 C13 0.2(10) . . . . ?
C43 C33 C23 C73 179.6(6) . . . . ?
C63 C13 C23 C33 -0.3(9) . . . . ?
N21 C13 C23 C33 177.6(5) . . . . ?
C63 C13 C23 C73 -179.7(6) . . . . ?
N21 C13 C23 C73 -1.8(9) . . . . ?
C16 N24 C44 C34 179.0(5) . . . . ?
Fe2 N24 C44 C34 -3.4(8) . . . . ?
C16 N24 C44 C54 -0.6(8) . . . . ?
Fe2 N24 C44 C54 177.0(4) . . . . ?
N24 C44 C34 C24 -6.7(9) . . . . ?
C54 C44 C34 C24 172.9(6) . . . . ?
N24 C44 C34 C64 175.4(5) . . . . ?
C54 C44 C34 C64 -5.0(8) . . . . ?
C15 N14 C24 C34 -178.6(5) . . . . ?
Fe2 N14 C24 C34 3.3(8) . . . . ?
C15 N14 C24 C14 -0.4(7) . . . . ?
Fe2 N14 C24 C14 -178.5(4) . . . . ?
C44 C34 C24 N14 6.8(9) . . . . ?
C64 C34 C24 N14 -175.3(5) . . . . ?
C44 C34 C24 C14 -171.4(6) . . . . ?
C64 C34 C24 C14 6.5(8) . . . . ?
C44 N24 C16 C26 -94.2(7) . . . . ?
Fe2 N24 C16 C26 87.9(6) . . . . ?
C44 N24 C16 C66 88.0(7) . . . . ?
Fe2 N24 C16 C66 -89.9(6) . . . . ?
C66 C16 C26 C36 -0.8(10) . . . . ?
N24 C16 C26 C36 -178.6(6) . . . . ?
C66 C16 C26 C76 179.9(7) . . . . ?
N24 C16 C26 C76 2.1(10) . . . . ?
C16 C26 C36 C46 0.6(11) . . . . ?
C76 C26 C36 C46 179.8(7) . . . . ?
C26 C36 C46 C56 0.2(13) . . . . ?
C36 C46 C56 C66 -0.7(14) . . . . ?
C46 C56 C66 C16 0.4(13) . . . . ?
C46 C56 C66 C86 -179.0(8) . . . . ?
C26 C16 C66 C56 0.3(11) . . . . ?
N24 C16 C66 C56 178.1(6) . . . . ?
C26 C16 C66 C86 179.8(7) . . . . ?
N24 C16 C66 C86 -2.4(10) . . . . ?
C24 N14 C15 C65 94.7(7) . . . . ?
Fe2 N14 C15 C65 -86.8(6) . . . . ?
C24 N14 C15 C25 -88.8(7) . . . . ?
Fe2 N14 C15 C25 89.6(6) . . . . ?
C25 C15 C65 C55 1.2(10) . . . . ?
N14 C15 C65 C55 177.6(6) . . . . ?
C25 C15 C65 C85 -178.9(6) . . . . ?
N14 C15 C65 C85 -2.5(9) . . . . ?
C15 C65 C55 C45 -0.4(10) . . . . ?
C85 C65 C55 C45 179.7(7) . . . . ?
C65 C55 C45 C35 -0.9(10) . . . . ?
C55 C45 C35 C25 1.3(10) . . . . ?
C45 C35 C25 C15 -0.5(10) . . . . ?
C45 C35 C25 C75 -180.0(7) . . . . ?
C65 C15 C25 C35 -0.9(10) . . . . ?
N14 C15 C25 C35 -177.2(6) . . . . ?
C65 C15 C25 C75 178.7(6) . . . . ?
N14 C15 C25 C75 2.3(9) . . . . ?
C31 C41 N21 C13 -175.0(5) . . . . ?
C51 C41 N21 C13 1.7(8) . . . . ?
C31 C41 N21 Fe1 5.6(8) . . . . ?
C51 C41 N21 Fe1 -177.8(4) . . . . ?
C63 C13 N21 C41 -89.8(7) . . . . ?
C23 C13 N21 C41 92.2(7) . . . . ?
C63 C13 N21 Fe1 89.7(6) . . . . ?
C23 C13 N21 Fe1 -88.2(6) . . . . ?

_refine_diff_density_max         0.967
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.136



####################################################################### 
# 
# 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_als-15015
_database_code_depnum_ccdc_archive 'CCDC 1940223'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2022-07-13 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H56 Fe2 N4, C7 H8'
_chemical_formula_sum            'C51 H64 Fe2 N4'
_chemical_formula_weight         844.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0040 0.0020 '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 0.3680 0.9950 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0080 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.9085(4)
_cell_length_b                   11.0443(4)
_cell_length_c                   17.4990(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.175(2)
_cell_angle_gamma                90
_cell_volume                     2295.38(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9966
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      32.12

_exptl_crystal_description       Block
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.846
_shelx_estimated_absorpt_T_min   0.920
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6667
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7749
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Advanced Light Source station 11.3.1'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON 100 detector'
_diffrn_measurement_method       'ω/θ shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            19854
_diffrn_reflns_av_unetI/netI     0.0501
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.337
_diffrn_reflns_theta_max         27.827
_diffrn_reflns_theta_full        27.706
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             8334
_reflns_number_gt                7654
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_max     0.982
_reflns_Friedel_fraction_full    0.982

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
; 'Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., 
OLEX2: A complete structure solution, refinement and analysis program
(2009). J. Appl. Cryst., 42, 339-341.'
;
_computing_publication_material  'CIFTAB-2013/2 (Sheldrick, 2013)'
_refine_special_details          
; 
 'Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

The hydrogen atoms were first found in the difference map, then generated 
geometrically and refined as riding atoms with C-H distances = 0.95 - 0.99 
angstroms and Uiso(H) = 1.2 times Ueq(C) for CH and CH2 groups and Uiso(H) 
= 1.5 times Ueq(C) for CH3 groups. The only exceptions are H1 and H2, which 
were found in the difference map and freely refined. One reflection was recorded
improperly due to instrument artifacts and subsequently omitted.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3282 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.028(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8334
_refine_ls_number_parameters     537
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0291
_refine_ls_wR_factor_ref         0.0678
_refine_ls_wR_factor_gt          0.0658
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.76873(4) 0.47866(4) 0.77765(2) 0.03285(12) Uani 1 1 d . . . . .
H1 H 0.809(5) 0.472(7) 0.700(3) 0.16(2) Uiso 1 1 d . . . . .
H2 H 0.775(3) 0.346(5) 0.772(2) 0.091(15) Uiso 1 1 d . . . . .
Fe2 Fe 0.83623(3) 0.32800(4) 0.68795(2) 0.03275(12) Uani 1 1 d . . . . .
N11 N 0.7015(2) 0.4645(2) 0.87388(13) 0.0347(6) Uani 1 1 d . . . . .
N21 N 0.7662(2) 0.6534(2) 0.78168(13) 0.0327(6) Uani 1 1 d . . . . .
C11 C 0.6005(4) 0.5201(3) 0.9858(2) 0.0573(11) Uani 1 1 d . . . . .
H11A H 0.5193 0.5356 0.9793 0.086 Uiso 1 1 calc R U . . .
H11B H 0.6337 0.5691 1.0283 0.086 Uiso 1 1 calc R U . . .
H11C H 0.6136 0.4341 0.9970 0.086 Uiso 1 1 calc R U . . .
C21 C 0.6543(3) 0.5535(3) 0.91283(17) 0.0362(7) Uani 1 1 d . . . . .
C31 C 0.6517(3) 0.6753(3) 0.88950(18) 0.0344(7) Uani 1 1 d . . . . .
C41 C 0.7111(3) 0.7220(3) 0.82977(18) 0.0345(7) Uani 1 1 d . . . . .
C51 C 0.7140(4) 0.8574(3) 0.8197(2) 0.0566(10) Uani 1 1 d . . . . .
H51A H 0.7688 0.8783 0.7827 0.085 Uiso 1 1 calc R U . . .
H51B H 0.7359 0.8958 0.8691 0.085 Uiso 1 1 calc R U . . .
H51C H 0.6392 0.8862 0.8009 0.085 Uiso 1 1 calc R U . . .
C61 C 0.5857(3) 0.7644(3) 0.9352(2) 0.0451(8) Uani 1 1 d . . . . .
H61A H 0.5258 0.7213 0.9594 0.068 Uiso 1 1 calc R U . . .
H61B H 0.5524 0.8268 0.9007 0.068 Uiso 1 1 calc R U . . .
H61C H 0.6364 0.8025 0.9747 0.068 Uiso 1 1 calc R U . . .
C12 C 0.7121(3) 0.3453(3) 0.90650(17) 0.0396(7) Uani 1 1 d . . . . .
C22 C 0.6279(3) 0.2591(3) 0.8900(2) 0.0483(9) Uani 1 1 d . . . . .
C32 C 0.6443(4) 0.1427(4) 0.9189(2) 0.0609(12) Uani 1 1 d . . . . .
H32 H 0.5882 0.0827 0.9078 0.073 Uiso 1 1 calc R U . . .
C42 C 0.7404(5) 0.1128(4) 0.9634(2) 0.0684(13) Uani 1 1 d . . . . .
H42 H 0.7494 0.0330 0.9832 0.082 Uiso 1 1 calc R U . . .
C52 C 0.8226(4) 0.1968(4) 0.9792(2) 0.0629(12) Uani 1 1 d . . . . .
H52 H 0.8887 0.1750 1.0097 0.075 Uiso 1 1 calc R U . . .
C62 C 0.8106(3) 0.3152(3) 0.95072(18) 0.0490(9) Uani 1 1 d . . . . .
C72 C 0.5235(3) 0.2908(4) 0.8405(3) 0.0666(12) Uani 1 1 d . . . . .
H72A H 0.4853 0.3590 0.8634 0.100 Uiso 1 1 calc R U . . .
H72B H 0.4729 0.2207 0.8368 0.100 Uiso 1 1 calc R U . . .
H72C H 0.5442 0.3133 0.7892 0.100 Uiso 1 1 calc R U . . .
C82 C 0.9033(4) 0.4073(4) 0.9671(3) 0.0681(12) Uani 1 1 d . . . . .
H82A H 0.9419 0.4220 0.9204 0.102 Uiso 1 1 calc R U . . .
H82B H 0.9574 0.3763 1.0073 0.102 Uiso 1 1 calc R U . . .
H82C H 0.8708 0.4832 0.9843 0.102 Uiso 1 1 calc R U . . .
C13 C 0.8380(3) 0.7102(3) 0.72980(18) 0.0348(7) Uani 1 1 d . . . . .
C23 C 0.9517(3) 0.7261(3) 0.7529(2) 0.0429(8) Uani 1 1 d . . . . .
C33 C 1.0214(3) 0.7757(3) 0.7008(2) 0.0539(10) Uani 1 1 d . . . . .
H33 H 1.0993 0.7858 0.7153 0.065 Uiso 1 1 calc R U . . .
C43 C 0.9803(4) 0.8103(4) 0.6291(2) 0.0597(10) Uani 1 1 d . . . . .
H43 H 1.0291 0.8449 0.5945 0.072 Uiso 1 1 calc R U . . .
C53 C 0.8680(4) 0.7948(3) 0.6075(2) 0.0580(10) Uani 1 1 d . . . . .
H53 H 0.8399 0.8194 0.5577 0.070 Uiso 1 1 calc R U . . .
C63 C 0.7950(3) 0.7442(3) 0.6564(2) 0.0438(8) Uani 1 1 d . . . . .
C73 C 0.9983(3) 0.6890(4) 0.8310(2) 0.0639(11) Uani 1 1 d . . . . .
H73A H 0.9559 0.7291 0.8698 0.096 Uiso 1 1 calc R U . . .
H73B H 1.0777 0.7126 0.8381 0.096 Uiso 1 1 calc R U . . .
H73C H 0.9918 0.6010 0.8364 0.096 Uiso 1 1 calc R U . . .
C83 C 0.6719(3) 0.7256(4) 0.6327(2) 0.0612(11) Uani 1 1 d . . . . .
H83A H 0.6532 0.6395 0.6365 0.092 Uiso 1 1 calc R U . . .
H83B H 0.6562 0.7528 0.5797 0.092 Uiso 1 1 calc R U . . .
H83C H 0.6262 0.7725 0.6664 0.092 Uiso 1 1 calc R U . . .
N14 N 0.97811(19) 0.2448(2) 0.68201(14) 0.0315(6) Uani 1 1 d . . . . .
N24 N 0.7725(2) 0.2485(2) 0.59600(14) 0.0307(6) Uani 1 1 d . . . . .
C14 C 1.1306(3) 0.1285(4) 0.6309(2) 0.0494(9) Uani 1 1 d . . . . .
H14A H 1.1710 0.1596 0.5882 0.074 Uiso 1 1 calc R U . . .
H14B H 1.1297 0.0398 0.6293 0.074 Uiso 1 1 calc R U . . .
H14C H 1.1686 0.1556 0.6795 0.074 Uiso 1 1 calc R U . . .
C24 C 1.0103(2) 0.1759(3) 0.62435(17) 0.0330(7) Uani 1 1 d . . . . .
C34 C 0.9401(2) 0.1468(3) 0.55940(17) 0.0336(7) Uani 1 1 d . . . . .
C44 C 0.8255(2) 0.1776(3) 0.54846(16) 0.0321(6) Uani 1 1 d . . . . .
C54 C 0.7569(3) 0.1259(3) 0.47929(19) 0.0488(9) Uani 1 1 d . . . . .
H54A H 0.6778 0.1490 0.4815 0.073 Uiso 1 1 calc R U . . .
H54B H 0.7634 0.0375 0.4796 0.073 Uiso 1 1 calc R U . . .
H54C H 0.7855 0.1581 0.4323 0.073 Uiso 1 1 calc R U . . .
C64 C 0.9885(3) 0.0701(4) 0.4970(2) 0.0480(8) Uani 1 1 d . . . . .
H64A H 1.0709 0.0756 0.5017 0.072 Uiso 1 1 calc R U . . .
H64B H 0.9600 0.0999 0.4465 0.072 Uiso 1 1 calc R U . . .
H64C H 0.9658 -0.0145 0.5028 0.072 Uiso 1 1 calc R U . . .
C15 C 1.0494(2) 0.2588(3) 0.75111(18) 0.0337(7) Uani 1 1 d . . . . .
C25 C 1.0399(3) 0.1763(3) 0.81099(19) 0.0421(8) Uani 1 1 d . . . . .
C35 C 1.1055(4) 0.1955(4) 0.8791(2) 0.0593(10) Uani 1 1 d . . . . .
H35 H 1.1014 0.1399 0.9202 0.071 Uiso 1 1 calc R U . . .
C45 C 1.1759(3) 0.2933(4) 0.8876(2) 0.0694(13) Uani 1 1 d . . . . .
H45 H 1.2198 0.3050 0.9345 0.083 Uiso 1 1 calc R U . . .
C55 C 1.1837(3) 0.3747(4) 0.8291(2) 0.0607(11) Uani 1 1 d . . . . .
H55 H 1.2327 0.4423 0.8360 0.073 Uiso 1 1 calc R U . . .
C65 C 1.1205(3) 0.3595(3) 0.7596(2) 0.0446(8) Uani 1 1 d . . . . .
C75 C 0.9599(4) 0.0713(4) 0.8027(2) 0.0630(11) Uani 1 1 d . . . . .
H75A H 0.8823 0.1011 0.8017 0.095 Uiso 1 1 calc R U . . .
H75B H 0.9742 0.0161 0.8462 0.095 Uiso 1 1 calc R U . . .
H75C H 0.9711 0.0282 0.7549 0.095 Uiso 1 1 calc R U . . .
C85 C 1.1277(3) 0.4488(4) 0.6953(2) 0.0613(11) Uani 1 1 d . . . . .
H85A H 1.1569 0.4081 0.6511 0.092 Uiso 1 1 calc R U . . .
H85B H 1.1783 0.5151 0.7122 0.092 Uiso 1 1 calc R U . . .
H85C H 1.0526 0.4813 0.6809 0.092 Uiso 1 1 calc R U . . .
C16 C 0.6533(2) 0.2719(3) 0.58410(17) 0.0311(7) Uani 1 1 d . . . . .
C26 C 0.6168(3) 0.3725(3) 0.54175(18) 0.0363(7) Uani 1 1 d . . . . .
C36 C 0.5025(3) 0.4002(3) 0.5370(2) 0.0471(9) Uani 1 1 d . . . . .
H36 H 0.4757 0.4681 0.5078 0.056 Uiso 1 1 calc R U . . .
C46 C 0.4285(3) 0.3304(4) 0.5739(2) 0.0524(9) Uani 1 1 d . . . . .
H46 H 0.3508 0.3509 0.5707 0.063 Uiso 1 1 calc R U . . .
C56 C 0.4656(3) 0.2307(4) 0.6156(2) 0.0474(9) Uani 1 1 d . . . . .
H56 H 0.4131 0.1828 0.6406 0.057 Uiso 1 1 calc R U . . .
C66 C 0.5792(3) 0.1992(3) 0.62164(19) 0.0379(7) Uani 1 1 d . . . . .
C76 C 0.6986(3) 0.4504(3) 0.5027(2) 0.0508(9) Uani 1 1 d . . . . .
H76A H 0.7542 0.4838 0.5410 0.076 Uiso 1 1 calc R U . . .
H76B H 0.6580 0.5166 0.4757 0.076 Uiso 1 1 calc R U . . .
H76C H 0.7371 0.4014 0.4659 0.076 Uiso 1 1 calc R U . . .
C86 C 0.6201(3) 0.0923(3) 0.6684(2) 0.0576(10) Uani 1 1 d . . . . .
H86A H 0.6649 0.0396 0.6374 0.086 Uiso 1 1 calc R U . . .
H86B H 0.5554 0.0471 0.6851 0.086 Uiso 1 1 calc R U . . .
H86C H 0.6667 0.1203 0.7134 0.086 Uiso 1 1 calc R U . . .
C10 C 0.3827(3) 0.7048(4) 0.7509(2) 0.0575(10) Uani 1 1 d . . . . .
C20 C 0.3819(3) 0.8035(4) 0.7022(2) 0.0598(11) Uani 1 1 d . . . . .
H20 H 0.4113 0.7953 0.6534 0.072 Uiso 1 1 calc R U . . .
C30 C 0.3393(3) 0.9131(4) 0.7232(3) 0.0681(12) Uani 1 1 d . . . . .
H30 H 0.3391 0.9797 0.6888 0.082 Uiso 1 1 calc R U . . .
C40 C 0.2970(4) 0.9270(5) 0.7937(3) 0.0751(14) Uani 1 1 d . . . . .
H40 H 0.2694 1.0033 0.8089 0.090 Uiso 1 1 calc R U . . .
C50 C 0.2951(4) 0.8290(6) 0.8416(2) 0.0776(14) Uani 1 1 d . . . . .
H50 H 0.2639 0.8368 0.8898 0.093 Uiso 1 1 calc R U . . .
C60 C 0.3378(3) 0.7203(5) 0.8207(3) 0.0662(12) Uani 1 1 d . . . . .
H60 H 0.3367 0.6537 0.8550 0.079 Uiso 1 1 calc R U . . .
C70 C 0.4313(4) 0.5866(4) 0.7290(3) 0.0846(15) Uani 1 1 d . . . . .
H70A H 0.4246 0.5783 0.6730 0.127 Uiso 1 1 calc R U . . .
H70B H 0.3905 0.5205 0.7519 0.127 Uiso 1 1 calc R U . . .
H70C H 0.5109 0.5832 0.7475 0.127 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
Fe1 N11 1.923(2) . ?
Fe1 N21 1.932(3) . ?
Fe1 Fe2 2.4622(5) . ?
Fe1 H1 1.47(6) . ?
Fe1 H2 1.47(6) . ?
Fe2 N14 1.933(2) . ?
Fe2 N24 1.939(2) . ?
Fe2 H1 1.64(8) . ?
Fe2 H2 1.70(4) . ?
N11 C21 1.342(4) . ?
N11 C12 1.437(4) . ?
N21 C41 1.339(4) . ?
N21 C13 1.436(4) . ?
C11 C21 1.516(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C21 C31 1.405(5) . ?
C31 C41 1.402(5) . ?
C31 C61 1.522(4) . ?
C41 C51 1.506(5) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C12 C62 1.397(5) . ?
C12 C22 1.398(5) . ?
C22 C32 1.390(5) . ?
C22 C72 1.503(6) . ?
C32 C42 1.376(6) . ?
C32 H32 0.9500 . ?
C42 C52 1.363(6) . ?
C42 H42 0.9500 . ?
C52 C62 1.403(5) . ?
C52 H52 0.9500 . ?
C62 C82 1.514(6) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C13 C23 1.396(5) . ?
C13 C63 1.399(5) . ?
C23 C33 1.390(5) . ?
C23 C73 1.495(5) . ?
C33 C43 1.368(5) . ?
C33 H33 0.9500 . ?
C43 C53 1.373(6) . ?
C43 H43 0.9500 . ?
C53 C63 1.382(5) . ?
C53 H53 0.9500 . ?
C63 C83 1.509(5) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
N14 C24 1.341(4) . ?
N14 C15 1.434(4) . ?
N24 C44 1.334(4) . ?
N24 C16 1.443(4) . ?
C14 C24 1.522(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C24 C34 1.399(4) . ?
C34 C44 1.406(4) . ?
C34 C64 1.528(5) . ?
C44 C54 1.521(4) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C15 C25 1.399(5) . ?
C15 C65 1.399(5) . ?
C25 C35 1.393(5) . ?
C25 C75 1.501(5) . ?
C35 C45 1.369(6) . ?
C35 H35 0.9500 . ?
C45 C55 1.371(6) . ?
C45 H45 0.9500 . ?
C55 C65 1.393(5) . ?
C55 H55 0.9500 . ?
C65 C85 1.502(5) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C16 C26 1.388(4) . ?
C16 C66 1.393(4) . ?
C26 C36 1.391(5) . ?
C26 C76 1.501(5) . ?
C36 C46 1.368(5) . ?
C36 H36 0.9500 . ?
C46 C56 1.376(5) . ?
C46 H46 0.9500 . ?
C56 C66 1.393(5) . ?
C56 H56 0.9500 . ?
C66 C86 1.498(5) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C10 C60 1.379(6) . ?
C10 C20 1.383(6) . ?
C10 C70 1.490(6) . ?
C20 C30 1.373(6) . ?
C20 H20 0.9500 . ?
C30 C40 1.375(7) . ?
C30 H30 0.9500 . ?
C40 C50 1.370(7) . ?
C40 H40 0.9500 . ?
C50 C60 1.365(8) . ?
C50 H50 0.9500 . ?
C60 H60 0.9500 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Fe1 N21 92.33(11) . . ?
N11 Fe1 Fe2 132.80(8) . . ?
N21 Fe1 Fe2 134.85(7) . . ?
N11 Fe1 H1 171(3) . . ?
N21 Fe1 H1 95(3) . . ?
Fe2 Fe1 H1 40(3) . . ?
N11 Fe1 H2 90.2(16) . . ?
N21 Fe1 H2 177.4(16) . . ?
Fe2 Fe1 H2 42.6(16) . . ?
H1 Fe1 H2 82(3) . . ?
N14 Fe2 N24 91.75(10) . . ?
N14 Fe2 Fe1 133.08(7) . . ?
N24 Fe2 Fe1 135.17(7) . . ?
N14 Fe2 H1 130(2) . . ?
N24 Fe2 H1 119(2) . . ?
Fe1 Fe2 H1 35(2) . . ?
N14 Fe2 H2 122.4(15) . . ?
N24 Fe2 H2 127.0(15) . . ?
Fe1 Fe2 H2 36(2) . . ?
H1 Fe2 H2 71(3) . . ?
C21 N11 C12 119.8(2) . . ?
C21 N11 Fe1 127.0(2) . . ?
C12 N11 Fe1 113.10(19) . . ?
C41 N21 C13 119.5(3) . . ?
C41 N21 Fe1 126.7(2) . . ?
C13 N21 Fe1 113.69(19) . . ?
C21 C11 H11A 109.5 . . ?
C21 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C21 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N11 C21 C31 123.7(3) . . ?
N11 C21 C11 117.9(3) . . ?
C31 C21 C11 118.4(3) . . ?
C41 C31 C21 124.6(3) . . ?
C41 C31 C61 117.4(3) . . ?
C21 C31 C61 117.9(3) . . ?
N21 C41 C31 123.8(3) . . ?
N21 C41 C51 118.1(3) . . ?
C31 C41 C51 118.0(3) . . ?
C41 C51 H51A 109.5 . . ?
C41 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C41 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C31 C61 H61A 109.5 . . ?
C31 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C31 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 C12 C22 120.9(3) . . ?
C62 C12 N11 118.9(3) . . ?
C22 C12 N11 120.1(3) . . ?
C32 C22 C12 118.3(4) . . ?
C32 C22 C72 120.9(4) . . ?
C12 C22 C72 120.7(3) . . ?
C42 C32 C22 121.1(4) . . ?
C42 C32 H32 119.4 . . ?
C22 C32 H32 119.4 . . ?
C52 C42 C32 120.5(4) . . ?
C52 C42 H42 119.8 . . ?
C32 C42 H42 119.8 . . ?
C42 C52 C62 120.6(4) . . ?
C42 C52 H52 119.7 . . ?
C62 C52 H52 119.7 . . ?
C12 C62 C52 118.6(4) . . ?
C12 C62 C82 121.1(3) . . ?
C52 C62 C82 120.3(4) . . ?
C22 C72 H72A 109.5 . . ?
C22 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C22 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C62 C82 H82A 109.5 . . ?
C62 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C62 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C23 C13 C63 121.0(3) . . ?
C23 C13 N21 118.8(3) . . ?
C63 C13 N21 120.2(3) . . ?
C33 C23 C13 118.3(3) . . ?
C33 C23 C73 120.5(3) . . ?
C13 C23 C73 121.2(3) . . ?
C43 C33 C23 121.3(4) . . ?
C43 C33 H33 119.3 . . ?
C23 C33 H33 119.3 . . ?
C33 C43 C53 119.7(3) . . ?
C33 C43 H43 120.2 . . ?
C53 C43 H43 120.2 . . ?
C43 C53 C63 121.6(4) . . ?
C43 C53 H53 119.2 . . ?
C63 C53 H53 119.2 . . ?
C53 C63 C13 118.2(3) . . ?
C53 C63 C83 121.8(3) . . ?
C13 C63 C83 120.0(3) . . ?
C23 C73 H73A 109.5 . . ?
C23 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C23 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C63 C83 H83A 109.5 . . ?
C63 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C63 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C24 N14 C15 120.8(2) . . ?
C24 N14 Fe2 127.5(2) . . ?
C15 N14 Fe2 111.65(19) . . ?
C44 N24 C16 121.3(2) . . ?
C44 N24 Fe2 127.6(2) . . ?
C16 N24 Fe2 111.08(18) . . ?
C24 C14 H14A 109.5 . . ?
C24 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C24 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N14 C24 C34 123.7(3) . . ?
N14 C24 C14 117.2(3) . . ?
C34 C24 C14 119.1(3) . . ?
C24 C34 C44 124.9(3) . . ?
C24 C34 C64 118.3(3) . . ?
C44 C34 C64 116.7(3) . . ?
N24 C44 C34 123.7(3) . . ?
N24 C44 C54 117.8(3) . . ?
C34 C44 C54 118.5(3) . . ?
C44 C54 H54A 109.5 . . ?
C44 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C44 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C34 C64 H64A 109.5 . . ?
C34 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C34 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C25 C15 C65 121.3(3) . . ?
C25 C15 N14 119.1(3) . . ?
C65 C15 N14 119.5(3) . . ?
C35 C25 C15 118.1(3) . . ?
C35 C25 C75 120.8(3) . . ?
C15 C25 C75 121.1(3) . . ?
C45 C35 C25 120.9(4) . . ?
C45 C35 H35 119.5 . . ?
C25 C35 H35 119.5 . . ?
C35 C45 C55 120.7(3) . . ?
C35 C45 H45 119.6 . . ?
C55 C45 H45 119.6 . . ?
C45 C55 C65 120.8(4) . . ?
C45 C55 H55 119.6 . . ?
C65 C55 H55 119.6 . . ?
C55 C65 C15 118.2(3) . . ?
C55 C65 C85 121.2(3) . . ?
C15 C65 C85 120.6(3) . . ?
C25 C75 H75A 109.5 . . ?
C25 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C25 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C65 C85 H85A 109.5 . . ?
C65 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C65 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C26 C16 C66 121.9(3) . . ?
C26 C16 N24 119.2(3) . . ?
C66 C16 N24 118.6(3) . . ?
C16 C26 C36 118.4(3) . . ?
C16 C26 C76 120.8(3) . . ?
C36 C26 C76 120.8(3) . . ?
C46 C36 C26 120.6(3) . . ?
C46 C36 H36 119.7 . . ?
C26 C36 H36 119.7 . . ?
C36 C46 C56 120.5(3) . . ?
C36 C46 H46 119.7 . . ?
C56 C46 H46 119.7 . . ?
C46 C56 C66 120.8(3) . . ?
C46 C56 H56 119.6 . . ?
C66 C56 H56 119.6 . . ?
C56 C66 C16 117.8(3) . . ?
C56 C66 C86 120.9(3) . . ?
C16 C66 C86 121.3(3) . . ?
C26 C76 H76A 109.5 . . ?
C26 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C26 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C66 C86 H86A 109.5 . . ?
C66 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C66 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C60 C10 C20 117.5(4) . . ?
C60 C10 C70 121.3(4) . . ?
C20 C10 C70 121.1(4) . . ?
C30 C20 C10 121.0(4) . . ?
C30 C20 H20 119.5 . . ?
C10 C20 H20 119.5 . . ?
C20 C30 C40 120.4(4) . . ?
C20 C30 H30 119.8 . . ?
C40 C30 H30 119.8 . . ?
C50 C40 C30 119.0(5) . . ?
C50 C40 H40 120.5 . . ?
C30 C40 H40 120.5 . . ?
C60 C50 C40 120.5(4) . . ?
C60 C50 H50 119.8 . . ?
C40 C50 H50 119.8 . . ?
C50 C60 C10 121.6(4) . . ?
C50 C60 H60 119.2 . . ?
C10 C60 H60 119.2 . . ?
C10 C70 H70A 109.5 . . ?
C10 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C10 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N11 C21 C31 172.7(3) . . . . ?
Fe1 N11 C21 C31 -3.0(5) . . . . ?
C12 N11 C21 C11 -7.6(5) . . . . ?
Fe1 N11 C21 C11 176.7(3) . . . . ?
N11 C21 C31 C41 -9.6(5) . . . . ?
C11 C21 C31 C41 170.7(3) . . . . ?
N11 C21 C31 C61 174.3(3) . . . . ?
C11 C21 C31 C61 -5.4(5) . . . . ?
C13 N21 C41 C31 -170.8(3) . . . . ?
Fe1 N21 C41 C31 4.8(4) . . . . ?
C13 N21 C41 C51 8.5(4) . . . . ?
Fe1 N21 C41 C51 -175.9(3) . . . . ?
C21 C31 C41 N21 8.6(5) . . . . ?
C61 C31 C41 N21 -175.2(3) . . . . ?
C21 C31 C41 C51 -170.7(3) . . . . ?
C61 C31 C41 C51 5.5(5) . . . . ?
C21 N11 C12 C62 -91.4(4) . . . . ?
Fe1 N11 C12 C62 84.9(3) . . . . ?
C21 N11 C12 C22 92.6(4) . . . . ?
Fe1 N11 C12 C22 -91.1(3) . . . . ?
C62 C12 C22 C32 0.3(5) . . . . ?
N11 C12 C22 C32 176.2(3) . . . . ?
C62 C12 C22 C72 -178.3(3) . . . . ?
N11 C12 C22 C72 -2.3(5) . . . . ?
C12 C22 C32 C42 0.6(5) . . . . ?
C72 C22 C32 C42 179.2(3) . . . . ?
C22 C32 C42 C52 -0.9(6) . . . . ?
C32 C42 C52 C62 0.3(6) . . . . ?
C22 C12 C62 C52 -0.9(5) . . . . ?
N11 C12 C62 C52 -176.9(3) . . . . ?
C22 C12 C62 C82 178.4(3) . . . . ?
N11 C12 C62 C82 2.4(5) . . . . ?
C42 C52 C62 C12 0.6(5) . . . . ?
C42 C52 C62 C82 -178.7(4) . . . . ?
C41 N21 C13 C23 91.5(4) . . . . ?
Fe1 N21 C13 C23 -84.7(3) . . . . ?
C41 N21 C13 C63 -91.1(4) . . . . ?
Fe1 N21 C13 C63 92.8(3) . . . . ?
C63 C13 C23 C33 -0.6(5) . . . . ?
N21 C13 C23 C33 176.9(3) . . . . ?
C63 C13 C23 C73 -179.5(3) . . . . ?
N21 C13 C23 C73 -2.1(5) . . . . ?
C13 C23 C33 C43 1.2(6) . . . . ?
C73 C23 C33 C43 -179.9(4) . . . . ?
C23 C33 C43 C53 -0.7(6) . . . . ?
C33 C43 C53 C63 -0.3(6) . . . . ?
C43 C53 C63 C13 0.9(6) . . . . ?
C43 C53 C63 C83 -179.3(4) . . . . ?
C23 C13 C63 C53 -0.4(5) . . . . ?
N21 C13 C63 C53 -177.8(3) . . . . ?
C23 C13 C63 C83 179.8(3) . . . . ?
N21 C13 C63 C83 2.4(5) . . . . ?
C15 N14 C24 C34 172.2(3) . . . . ?
Fe2 N14 C24 C34 -4.5(4) . . . . ?
C15 N14 C24 C14 -8.2(4) . . . . ?
Fe2 N14 C24 C14 175.2(2) . . . . ?
N14 C24 C34 C44 -4.9(5) . . . . ?
C14 C24 C34 C44 175.5(3) . . . . ?
N14 C24 C34 C64 178.5(3) . . . . ?
C14 C24 C34 C64 -1.1(5) . . . . ?
C16 N24 C44 C34 -176.7(3) . . . . ?
Fe2 N24 C44 C34 1.4(4) . . . . ?
C16 N24 C44 C54 2.3(4) . . . . ?
Fe2 N24 C44 C54 -179.6(2) . . . . ?
C24 C34 C44 N24 6.5(5) . . . . ?
C64 C34 C44 N24 -176.9(3) . . . . ?
C24 C34 C44 C54 -172.4(3) . . . . ?
C64 C34 C44 C54 4.2(4) . . . . ?
C24 N14 C15 C25 -89.1(4) . . . . ?
Fe2 N14 C15 C25 88.0(3) . . . . ?
C24 N14 C15 C65 95.7(4) . . . . ?
Fe2 N14 C15 C65 -87.2(3) . . . . ?
C65 C15 C25 C35 -1.5(5) . . . . ?
N14 C15 C25 C35 -176.6(3) . . . . ?
C65 C15 C25 C75 177.5(3) . . . . ?
N14 C15 C25 C75 2.4(5) . . . . ?
C15 C25 C35 C45 1.0(6) . . . . ?
C75 C25 C35 C45 -177.9(4) . . . . ?
C25 C35 C45 C55 -0.2(7) . . . . ?
C35 C45 C55 C65 -0.3(7) . . . . ?
C45 C55 C65 C15 -0.2(6) . . . . ?
C45 C55 C65 C85 179.5(4) . . . . ?
C25 C15 C65 C55 1.1(5) . . . . ?
N14 C15 C65 C55 176.1(3) . . . . ?
C25 C15 C65 C85 -178.6(3) . . . . ?
N14 C15 C65 C85 -3.5(5) . . . . ?
C44 N24 C16 C26 -92.1(3) . . . . ?
Fe2 N24 C16 C26 89.6(3) . . . . ?
C44 N24 C16 C66 93.9(4) . . . . ?
Fe2 N24 C16 C66 -84.4(3) . . . . ?
C66 C16 C26 C36 -0.2(5) . . . . ?
N24 C16 C26 C36 -174.0(3) . . . . ?
C66 C16 C26 C76 179.2(3) . . . . ?
N24 C16 C26 C76 5.4(4) . . . . ?
C16 C26 C36 C46 0.7(5) . . . . ?
C76 C26 C36 C46 -178.7(3) . . . . ?
C26 C36 C46 C56 -0.8(6) . . . . ?
C36 C46 C56 C66 0.5(6) . . . . ?
C46 C56 C66 C16 0.0(5) . . . . ?
C46 C56 C66 C86 178.7(3) . . . . ?
C26 C16 C66 C56 -0.1(5) . . . . ?
N24 C16 C66 C56 173.7(3) . . . . ?
C26 C16 C66 C86 -178.8(3) . . . . ?
N24 C16 C66 C86 -5.0(5) . . . . ?
C60 C10 C20 C30 0.8(6) . . . . ?
C70 C10 C20 C30 -178.5(4) . . . . ?
C10 C20 C30 C40 0.4(7) . . . . ?
C20 C30 C40 C50 -1.8(7) . . . . ?
C30 C40 C50 C60 2.0(7) . . . . ?
C40 C50 C60 C10 -0.8(6) . . . . ?
C20 C10 C60 C50 -0.6(6) . . . . ?
C70 C10 C60 C50 178.7(4) . . . . ?

_refine_diff_density_max         0.147
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.035



####################################################################### 
# 
# 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_FeD
_database_code_depnum_ccdc_archive 'CCDC 1940225'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2019-07-12 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.8009(5)
_cell_length_b                   10.9639(4)
_cell_length_c                   17.4087(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.329(4)
_cell_angle_gamma                90
_cell_volume                     2245.98(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17321
_cell_measurement_theta_min      7.31
_cell_measurement_theta_max      78.74

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          2.040
_exptl_crystal_size_mid          0.720
_exptl_crystal_size_min          0.700
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_coefficient_mu    0.2533
_exptl_absorpt_correction_T_min  0.6445
_exptl_absorpt_correction_T_max  0.8684
_exptl_absorpt_process_details   
; 
C. W. Dwiggins, Jr., Acta Cryst. A31, 395 (1975).
;

_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.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6 # TOF WL in the range "0.40- 3.50"
_diffrn_radiation_wavelength_details 'Based on neutron time of flight'
_diffrn_radiation_type           neutrons
_diffrn_source                   'The ORNL Spallation Neutron Scource'
_diffrn_measurement_device_type  TOPAZ
_diffrn_measurement_method       'time-of-flight Laue'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23195
_diffrn_reflns_av_unetI/netI     0.0982
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         7.410
_diffrn_reflns_theta_max         78.445
_diffrn_reflns_theta_full        25.214
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measured_fraction_theta_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.850
_diffrn_reflns_point_group_measured_fraction_full 0.873
_reflns_number_total             23195
_reflns_number_gt                21555
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.744
_reflns_Friedel_fraction_max     0.766
_reflns_Friedel_fraction_full    0.796

_reflns_special_details          
;
 _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.
;

_computing_data_collection       'SNS PyDas'
_computing_cell_refinement       Mantidplot
_computing_data_reduction        'Mantidplot and ANVRED3'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0363P)²+18.3075P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         23195
_refine_ls_number_parameters     1098
_refine_ls_number_restraints     254
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0642
_refine_ls_wR_factor_ref         0.1261
_refine_ls_wR_factor_gt          0.1228
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 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_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_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) . . . . ?

_refine_diff_density_max         1.067
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.146

# start Validation Reply Form
_vrf_PLAT881_FeD                 
;
PROBLEM: Missing datum for _diffrn_reflns_av_R_equivalents Please Check
RESPONSE: Neutron TOF Laue data in HKLF 2 format were not averaged in shelx.
;
_vrf_PLAT090_FeD                 
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........ 4.40 Note
RESPONSE: The apparently low data/parameter ratio is due to incresed number of 
refined parameters that include positions and aniostroic ADPs of all hydrogen
and deutrium atoms in the crystal structure. The ratio would be greater than 
8.5 if hydrogen atoms were not refined.
;
# end Validation Reply Form




####################################################################### 
# 
# 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_FeH
_database_code_depnum_ccdc_archive 'CCDC 1940224'
loop_
_audit_author_name
_audit_author_address
'Brandon Mercado'
;Yale University
United States of America
;
_audit_update_record             
;
2019-07-12 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H56 Fe2 N4, C7 H8'
_chemical_formula_sum            'C51 H64 Fe2 N4'
_chemical_formula_weight         844.76

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.8026(3)
_cell_length_b                   10.9628(3)
_cell_length_c                   17.4178(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.360(3)
_cell_angle_gamma                90
_cell_volume                     2247.16(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26525
_cell_measurement_theta_min      7.31
_cell_measurement_theta_max      78.71

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_F_000             900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          2.900
_exptl_crystal_size_mid          0.800
_exptl_crystal_size_min          0.750
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_coefficient_mu    0.2593
_exptl_absorpt_correction_T_min  0.5339
_exptl_absorpt_correction_T_max  0.7892
_exptl_absorpt_process_details   
; 
C. W. Dwiggins, Jr., Acta Cryst. A31, 395 (1975).
;

_exptl_absorpt_special_details   
; 
Neutron linear absorption coefficient is wavelength dependent.
For each peak, the absorption coefficient mu is calculated as:
          mu = 1.4900 + 1.9840/1.7982 * wavelength  [cm⁻¹]
where 
 1.4900 cm^-1 is the absorption coefficient for total scattering;
 1.9840 cm^-1 is the absorption coefficient for true absorption at 1.7982 A.
 
The value of 0.2593 (mm⁻¹) shown in _exptl_absorpt_coefficient_mu 
is the sample absorption coefficient for neutron wavelength at 1.0 Å.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6 # TOF WL in the range "0.40- 3.50"
_diffrn_radiation_wavelength_details 'Based on neutron time of flight'
_diffrn_radiation_type           neutrons
_diffrn_source                   'The ORNL Spallation Neutron Scource'
_diffrn_measurement_device_type  TOPAZ
_diffrn_measurement_method       'time-of-flight Laue'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34387
_diffrn_reflns_av_unetI/netI     0.0906
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         7.405
_diffrn_reflns_theta_max         78.621
_diffrn_reflns_theta_full        25.214
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.952
_reflns_number_total             34387
_reflns_number_gt                31347
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.862
_reflns_Friedel_fraction_max     0.921
_reflns_Friedel_fraction_full    0.936

_reflns_special_details          
;
 _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.
;

_computing_data_collection       'SNS PyDas'
_computing_cell_refinement       Mantidplot
_computing_data_reduction        'Mantidplot and ANVRED3'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0556P)²+5.6323P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_abs_structure_Flack   ?
_chemical_absolute_configuration ?
_refine_ls_number_reflns         34387
_refine_ls_number_parameters     1113
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0568
_refine_ls_wR_factor_ref         0.1175
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.7692(2) 0.4793(3) 0.77797(14) 0.0131(5) Uani 1 1 d . . . . .
FE2 Fe 0.836226 0.328012 0.687950 0.0135(5) Uani 1 1 d . . . . .
H1 H 0.8277(15) 0.4852(10) 0.6967(8) 0.075(4) Uani 1 1 d . . . . .
H2 H 0.7610(14) 0.3305(10) 0.7681(8) 0.070(4) Uani 1 1 d . . . . .
N11 N 0.7026(2) 0.4661(3) 0.87509(15) 0.0160(5) Uani 1 1 d . . . . .
N21 N 0.7650(2) 0.6548(3) 0.78058(14) 0.0146(5) Uani 1 1 d . . . . .
C11 C 0.6007(5) 0.5228(4) 0.9871(3) 0.0268(10) Uani 1 1 d . . . . .
H11A H 0.5080(11) 0.5328(14) 0.9793(8) 0.062(3) Uani 1 1 d . . . . .
H11B H 0.6276(13) 0.5839(12) 1.0332(6) 0.060(3) Uani 1 1 d . . . . .
H11C H 0.6172(14) 0.4294(11) 1.0041(7) 0.069(4) Uani 1 1 d . . . . .
C21 C 0.6541(3) 0.5551(4) 0.9132(2) 0.0157(7) Uani 1 1 d . . . . .
C31 C 0.6494(3) 0.6782(4) 0.8892(2) 0.0147(7) Uani 1 1 d . . . . .
C41 C 0.7091(3) 0.7243(4) 0.8281(2) 0.0141(7) Uani 1 1 d . . . . .
C51 C 0.7100(4) 0.8613(4) 0.8169(3) 0.0250(9) Uani 1 1 d . . . . .
H51A H 0.7632(12) 0.8884(9) 0.7730(8) 0.058(3) Uani 1 1 d . . . . .
H51B H 0.7370(12) 0.9075(9) 0.8697(7) 0.058(3) Uani 1 1 d . . . . .
H51C H 0.6253(12) 0.8935(10) 0.8005(9) 0.062(3) Uani 1 1 d . . . . .
C61 C 0.5827(3) 0.7688(4) 0.9340(2) 0.0200(8) Uani 1 1 d . . . . .
H61A H 0.5174(12) 0.7263(11) 0.9631(8) 0.064(3) Uani 1 1 d . . . . .
H61B H 0.5380(9) 0.8333(10) 0.8959(6) 0.048(2) Uani 1 1 d . . . . .
H61C H 0.6347(10) 0.8235(13) 0.9724(8) 0.069(4) Uani 1 1 d . . . . .
C12 C 0.7142(3) 0.3466(4) 0.9081(2) 0.0173(7) Uani 1 1 d . . . . .
C22 C 0.6293(4) 0.2585(4) 0.8925(2) 0.0225(8) Uani 1 1 d . . . . .
C32 C 0.6469(4) 0.1412(4) 0.9219(3) 0.0282(9) Uani 1 1 d . . . . .
H32 H 0.5823(10) 0.0718(9) 0.9089(7) 0.051(3) Uani 1 1 d . . . . .
C42 C 0.7464(5) 0.1109(4) 0.9662(3) 0.0309(10) Uani 1 1 d . . . . .
H42 H 0.7587(13) 0.0204(9) 0.9884(7) 0.058(3) Uani 1 1 d . . . . .
C52 C 0.8300(4) 0.1989(4) 0.9805(2) 0.0291(10) Uani 1 1 d . . . . .
H52 H 0.9077(11) 0.1751(10) 1.0141(6) 0.055(3) Uani 1 1 d . . . . .
C62 C 0.8157(4) 0.3171(4) 0.9517(2) 0.0218(8) Uani 1 1 d . . . . .
C72 C 0.5231(4) 0.2901(5) 0.8442(3) 0.0321(10) Uani 1 1 d . . . . .
H72A H 0.4773(10) 0.3627(12) 0.8694(9) 0.065(3) Uani 1 1 d . . . . .
H72B H 0.4678(11) 0.2113(12) 0.8371(10) 0.071(4) Uani 1 1 d . . . . .
H72C H 0.5416(10) 0.3202(12) 0.7874(7) 0.056(3) Uani 1 1 d . . . . .
C82 C 0.9089(5) 0.4104(4) 0.9653(3) 0.0322(11) Uani 1 1 d . . . . .
H82A H 0.9537(13) 0.4215(13) 0.9151(9) 0.067(3) Uani 1 1 d . . . . .
H82B H 0.9686(12) 0.3820(13) 1.0112(9) 0.076(4) Uani 1 1 d . . . . .
H82C H 0.8763(13) 0.4995(11) 0.9758(11) 0.078(5) Uani 1 1 d . . . . .
C13 C 0.8361(3) 0.7121(4) 0.7282(2) 0.0152(7) Uani 1 1 d . . . . .
C23 C 0.9513(3) 0.7286(4) 0.7510(2) 0.0182(7) Uani 1 1 d . . . . .
C33 C 1.0223(4) 0.7791(4) 0.6989(2) 0.0223(8) Uani 1 1 d . . . . .
H33 H 1.1122(8) 0.7917(10) 0.7165(6) 0.045(2) Uani 1 1 d . . . . .
C43 C 0.9792(4) 0.8138(4) 0.6258(2) 0.0249(9) Uani 1 1 d . . . . .
H43 H 1.0353(9) 0.8522(10) 0.5847(6) 0.047(2) Uani 1 1 d . . . . .
C53 C 0.8643(4) 0.7979(4) 0.6039(2) 0.0244(9) Uani 1 1 d . . . . .
H53 H 0.8303(9) 0.8253(11) 0.5468(6) 0.048(2) Uani 1 1 d . . . . .
C63 C 0.7916(3) 0.7458(4) 0.6541(2) 0.0185(7) Uani 1 1 d . . . . .
C73 C 0.9982(4) 0.6908(5) 0.8299(3) 0.0295(10) Uani 1 1 d . . . . .
H73A H 0.9504(13) 0.7280(17) 0.8735(7) 0.074(4) Uani 1 1 d . . . . .
H73B H 1.0851(10) 0.7192(16) 0.8405(7) 0.073(4) Uani 1 1 d . . . . .
H73C H 0.9939(14) 0.5926(12) 0.8361(8) 0.072(4) Uani 1 1 d . . . . .
C83 C 0.6681(4) 0.7253(5) 0.6304(3) 0.0277(10) Uani 1 1 d . . . . .
H83A H 0.6456(10) 0.6281(10) 0.6352(7) 0.051(3) Uani 1 1 d . . . . .
H83B H 0.6471(11) 0.7535(14) 0.5718(7) 0.062(3) Uani 1 1 d . . . . .
H83C H 0.6142(10) 0.7740(12) 0.6673(7) 0.057(3) Uani 1 1 d . . . . .
N14 N 0.9796(2) 0.2445(3) 0.68060(14) 0.0135(5) Uani 1 1 d . . . . .
N24 N 0.7702(2) 0.2487(3) 0.59362(14) 0.0140(5) Uani 1 1 d . . . . .
C14 C 1.1329(3) 0.1286(4) 0.6286(2) 0.0215(9) Uani 1 1 d . . . . .
H14A H 1.1775(9) 0.1592(12) 0.5799(7) 0.055(3) Uani 1 1 d . . . . .
H14B H 1.1345(9) 0.0314(9) 0.6277(8) 0.055(3) Uani 1 1 d . . . . .
H14C H 1.1785(9) 0.1600(13) 0.6811(7) 0.061(4) Uani 1 1 d . . . . .
C24 C 1.0123(3) 0.1769(4) 0.6226(2) 0.0136(7) Uani 1 1 d . . . . .
C34 C 0.9404(3) 0.1472(4) 0.5563(2) 0.0139(7) Uani 1 1 d . . . . .
C44 C 0.8240(3) 0.1782(4) 0.5452(2) 0.0131(7) Uani 1 1 d . . . . .
C54 C 0.7563(4) 0.1280(4) 0.4750(2) 0.0205(8) Uani 1 1 d . . . . .
H54A H 0.6679(9) 0.1538(11) 0.4745(6) 0.050(3) Uani 1 1 d . . . . .
H54B H 0.7627(11) 0.0306(9) 0.4731(7) 0.056(3) Uani 1 1 d . . . . .
H54C H 0.7872(10) 0.1630(12) 0.4226(6) 0.053(3) Uani 1 1 d . . . . .
C64 C 0.9872(4) 0.0690(4) 0.4943(2) 0.0205(8) Uani 1 1 d . . . . .
H64A H 0.9524(13) -0.0226(9) 0.4932(7) 0.061(3) Uani 1 1 d . . . . .
H64B H 1.0767(11) 0.063(2) 0.5000(9) 0.096(7) Uani 1 1 d . . . . .
H64C H 0.9658(11) 0.1051(10) 0.4375(5) 0.049(3) Uani 1 1 d . . . . .
C15 C 1.0495(3) 0.2589(4) 0.7502(2) 0.0134(7) Uani 1 1 d . . . . .
C25 C 1.0402(3) 0.1747(4) 0.8100(2) 0.0181(8) Uani 1 1 d . . . . .
C35 C 1.1054(4) 0.1924(4) 0.8794(2) 0.0268(9) Uani 1 1 d . . . . .
H35 H 1.0993(11) 0.1260(10) 0.9257(6) 0.053(3) Uani 1 1 d . . . . .
C45 C 1.1779(4) 0.2920(5) 0.8897(3) 0.0314(10) Uani 1 1 d . . . . .
H45 H 1.2280(11) 0.3044(12) 0.9440(6) 0.062(3) Uani 1 1 d . . . . .
C55 C 1.1845(4) 0.3766(5) 0.8308(3) 0.0282(10) Uani 1 1 d . . . . .
H55 H 1.2396(10) 0.4557(11) 0.8395(7) 0.057(3) Uani 1 1 d . . . . .
C65 C 1.1211(3) 0.3610(4) 0.7605(2) 0.0183(8) Uani 1 1 d . . . . .
C75 C 0.9597(5) 0.0685(4) 0.8002(3) 0.0293(10) Uani 1 1 d . . . . .
H75A H 0.8730(12) 0.1001(12) 0.7955(11) 0.075(4) Uani 1 1 d . . . . .
H75B H 0.9708(14) 0.0080(12) 0.8489(8) 0.073(4) Uani 1 1 d . . . . .
H75C H 0.9691(15) 0.0180(12) 0.7483(8) 0.074(4) Uani 1 1 d . . . . .
C85 C 1.1285(4) 0.4524(4) 0.6968(3) 0.0267(9) Uani 1 1 d . . . . .
H85A H 1.1593(14) 0.4114(13) 0.6460(8) 0.069(4) Uani 1 1 d . . . . .
H85B H 1.1835(12) 0.5279(12) 0.7141(9) 0.071(4) Uani 1 1 d . . . . .
H85C H 1.0458(9) 0.4905(11) 0.6795(7) 0.055(3) Uani 1 1 d . . . . .
C16 C 0.6516(3) 0.2724(4) 0.5833(2) 0.0125(7) Uani 1 1 d . . . . .
C26 C 0.6124(3) 0.3753(4) 0.5406(2) 0.0151(7) Uani 1 1 d . . . . .
C36 C 0.4972(3) 0.4038(4) 0.5372(2) 0.0190(8) Uani 1 1 d . . . . .
H36 H 0.4670(8) 0.4834(9) 0.5043(6) 0.040(2) Uani 1 1 d . . . . .
C46 C 0.4222(3) 0.3334(4) 0.5760(2) 0.0209(8) Uani 1 1 d . . . . .
H46 H 0.3327(8) 0.3575(10) 0.5742(6) 0.044(2) Uani 1 1 d . . . . .
C56 C 0.4617(3) 0.2322(4) 0.6179(2) 0.0200(8) Uani 1 1 d . . . . .
H56 H 0.4035(8) 0.1768(9) 0.6490(6) 0.042(2) Uani 1 1 d . . . . .
C66 C 0.5765(3) 0.2000(4) 0.6216(2) 0.0160(7) Uani 1 1 d . . . . .
C76 C 0.6940(4) 0.4529(4) 0.5005(2) 0.0226(9) Uani 1 1 d . . . . .
H76A H 0.7586(10) 0.4914(11) 0.5420(7) 0.052(3) Uani 1 1 d . . . . .
H76B H 0.6504(10) 0.5283(10) 0.4704(7) 0.050(3) Uani 1 1 d . . . . .
H76C H 0.7388(10) 0.4005(10) 0.4589(7) 0.051(3) Uani 1 1 d . . . . .
C86 C 0.6195(4) 0.0917(4) 0.6686(3) 0.0270(10) Uani 1 1 d . . . . .
H86A H 0.6721(12) 0.0322(11) 0.6368(9) 0.064(3) Uani 1 1 d . . . . .
H86B H 0.5495(10) 0.0381(11) 0.6875(9) 0.069(4) Uani 1 1 d . . . . .
H86C H 0.6727(12) 0.1206(11) 0.7190(8) 0.065(4) Uani 1 1 d . . . . .
C10 C 0.3812(3) 0.7039(4) 0.7520(2) 0.0225(8) Uani 1 1 d . . . . .
C20 C 0.3806(3) 0.8030(4) 0.7016(2) 0.0230(8) Uani 1 1 d . . . . .
H20 H 0.4149(9) 0.7923(10) 0.6456(6) 0.045(2) Uani 1 1 d . . . . .
C30 C 0.3379(4) 0.9154(5) 0.7223(3) 0.0265(9) Uani 1 1 d . . . . .
H30 H 0.3388(10) 0.9910(10) 0.6820(7) 0.054(3) Uani 1 1 d . . . . .
C40 C 0.2933(4) 0.9310(5) 0.7933(3) 0.0320(10) Uani 1 1 d . . . . .
H40 H 0.2591(10) 1.0188(11) 0.8087(8) 0.060(3) Uani 1 1 d . . . . .
C50 C 0.2921(4) 0.8322(5) 0.8430(3) 0.0330(10) Uani 1 1 d . . . . .
H50 H 0.2566(12) 0.8414(14) 0.8986(7) 0.065(3) Uani 1 1 d . . . . .
C60 C 0.3356(4) 0.7198(5) 0.8224(2) 0.0291(10) Uani 1 1 d . . . . .
H60 H 0.3358(11) 0.6430(11) 0.8627(6) 0.056(3) Uani 1 1 d . . . . .
C70 C 0.4329(4) 0.5840(5) 0.7310(3) 0.0340(11) Uani 1 1 d . . . . .
H70A H 0.4332(15) 0.5713(14) 0.6697(9) 0.079(4) Uani 1 1 d . . . . .
H70B H 0.3885(13) 0.5086(11) 0.7510(12) 0.082(5) Uani 1 1 d . . . . .
H70C H 0.5205(10) 0.5781(11) 0.7524(9) 0.066(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
FE1 H1 1.622(12) . y
FE1 H2 1.643(11) . y
FE1 N11 1.924(4) . y
FE1 N21 1.925(3) . y
FE1 FE2 2.455(3) . y
FE2 H2 1.711(11) . y
FE2 H1 1.734(11) . y
FE2 N14 1.936(3) . y
FE2 N24 1.967(3) . y
N11 C21 1.333(4) . ?
N11 C12 1.433(4) . ?
N21 C41 1.335(5) . ?
N21 C13 1.431(5) . ?
C11 H11B 1.076(12) . ?
C11 H11C 1.080(11) . ?
C11 H11A 1.097(15) . ?
C11 C21 1.517(6) . ?
C21 C31 1.413(5) . ?
C31 C41 1.414(5) . ?
C31 C61 1.520(5) . ?
C41 C51 1.514(5) . ?
C51 H51A 1.068(13) . ?
C51 H51B 1.077(11) . ?
C51 H51C 1.078(14) . ?
C61 H61C 1.059(11) . ?
C61 H61A 1.061(13) . ?
C61 H61B 1.079(10) . ?
C12 C22 1.404(6) . ?
C12 C62 1.406(5) . ?
C22 C32 1.394(6) . ?
C22 C72 1.496(6) . ?
C32 H32 1.089(11) . ?
C32 C42 1.395(7) . ?
C42 H42 1.070(10) . ?
C42 C52 1.389(7) . ?
C52 H52 1.082(11) . ?
C52 C62 1.394(6) . ?
C62 C82 1.508(6) . ?
C72 H72A 1.074(14) . ?
C72 H72C 1.080(14) . ?
C72 H72B 1.084(12) . ?
C82 H82A 1.06(2) . ?
C82 H82B 1.070(11) . ?
C82 H82C 1.071(13) . ?
C13 C23 1.399(5) . ?
C13 C63 1.406(5) . ?
C23 C33 1.395(6) . ?
C23 C73 1.501(5) . ?
C33 H33 1.091(10) . ?
C33 C43 1.388(6) . ?
C43 H43 1.095(10) . ?
C43 C53 1.392(6) . ?
C53 H53 1.087(10) . ?
C53 C63 1.392(6) . ?
C63 C83 1.502(6) . ?
C73 H73A 1.061(17) . ?
C73 H73B 1.074(12) . ?
C73 H73C 1.084(14) . ?
C83 H83B 1.077(11) . ?
C83 H83C 1.079(15) . ?
C83 H83A 1.103(12) . ?
N14 C24 1.334(4) . ?
N14 C15 1.423(4) . ?
N24 C44 1.338(4) . ?
N24 C16 1.422(4) . ?
C14 H14B 1.067(11) . ?
C14 H14C 1.081(10) . ?
C14 H14A 1.085(14) . ?
C14 C24 1.515(5) . ?
C24 C34 1.417(5) . ?
C34 C44 1.415(5) . ?
C34 C64 1.515(5) . ?
C44 C54 1.512(5) . ?
C54 H54B 1.072(11) . ?
C54 H54C 1.079(13) . ?
C54 H54A 1.080(12) . ?
C64 H64B 1.056(14) . ?
C64 H64C 1.077(10) . ?
C64 H64A 1.084(11) . ?
C15 C25 1.402(5) . ?
C15 C65 1.406(5) . ?
C25 C35 1.395(5) . ?
C25 C75 1.504(6) . ?
C35 H35 1.092(11) . ?
C35 C45 1.390(7) . ?
C45 H45 1.086(9) . ?
C45 C55 1.390(7) . ?
C55 H55 1.088(11) . ?
C55 C65 1.397(5) . ?
C65 C85 1.502(6) . ?
C75 H75C 1.073(14) . ?
C75 H75A 1.077(17) . ?
C75 H75B 1.078(11) . ?
C85 H85A 1.079(16) . ?
C85 H85B 1.080(11) . ?
C85 H85C 1.083(12) . ?
C16 C66 1.397(5) . ?
C16 C26 1.409(5) . ?
C26 C36 1.392(5) . ?
C26 C76 1.499(5) . ?
C36 H36 1.088(9) . ?
C36 C46 1.388(6) . ?
C46 H46 1.088(10) . ?
C46 C56 1.389(6) . ?
C56 H56 1.092(10) . ?
C56 C66 1.397(5) . ?
C66 C86 1.507(5) . ?
C76 H76B 1.087(10) . ?
C76 H76C 1.092(12) . ?
C76 H76A 1.094(11) . ?
C86 H86A 1.081(15) . ?
C86 H86B 1.085(12) . ?
C86 H86C 1.088(13) . ?
C10 C60 1.387(7) . ?
C10 C20 1.397(6) . ?
C10 C70 1.505(6) . ?
C20 H20 1.090(12) . ?
C20 C30 1.389(6) . ?
C30 H30 1.087(11) . ?
C30 C40 1.391(7) . ?
C40 H40 1.085(12) . ?
C40 C50 1.388(7) . ?
C50 H50 1.087(13) . ?
C50 C60 1.393(7) . ?
C60 H60 1.095(11) . ?
C70 H70B 1.052(14) . ?
C70 H70C 1.074(12) . ?
C70 H70A 1.078(18) . ?

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
H1 FE1 H2 88.5(6) . . y
H1 FE1 N11 177.7(5) . . y
H2 FE1 N11 89.5(4) . . y
H1 FE1 N21 89.7(4) . . y
H2 FE1 N21 173.5(6) . . y
N11 FE1 N21 92.38(15) . . y
H1 FE1 FE2 44.8(4) . . y
H2 FE1 FE2 44.1(4) . . y
N11 FE1 FE2 133.13(14) . . y
N21 FE1 FE2 134.47(16) . . y
H2 FE2 H1 82.8(5) . . y
H2 FE2 N14 124.9(6) . . y
H1 FE2 N14 122.2(6) . . y
H2 FE2 N24 119.4(5) . . y
H1 FE2 N24 119.4(6) . . y
N14 FE2 N24 91.62(12) . . y
H2 FE2 FE1 41.9(4) . . y
H1 FE2 FE1 41.3(4) . . y
N14 FE2 FE1 133.43(9) . . y
N24 FE2 FE1 134.91(10) . . y
FE1 H1 FE2 93.9(6) . . y
FE1 H2 FE2 94.0(6) . . y
C21 N11 C12 120.0(3) . . ?
C21 N11 FE1 127.0(2) . . ?
C12 N11 FE1 112.9(2) . . ?
C41 N21 C13 119.0(3) . . ?
C41 N21 FE1 126.9(2) . . ?
C13 N21 FE1 114.0(2) . . ?
H11B C11 H11C 110.4(12) . . ?
H11B C11 H11A 105.4(12) . . ?
H11C C11 H11A 106.6(12) . . ?
H11B C11 C21 111.7(8) . . ?
H11C C11 C21 112.1(7) . . ?
H11A C11 C21 110.3(8) . . ?
N11 C21 C31 124.1(3) . . ?
N11 C21 C11 118.3(3) . . ?
C31 C21 C11 117.6(3) . . ?
C21 C31 C41 123.6(3) . . ?
C21 C31 C61 118.9(3) . . ?
C41 C31 C61 117.4(3) . . ?
N21 C41 C31 124.0(3) . . ?
N21 C41 C51 118.6(3) . . ?
C31 C41 C51 117.4(3) . . ?
H51A C51 H51B 109.2(11) . . ?
H51A C51 H51C 107.6(11) . . ?
H51B C51 H51C 106.3(11) . . ?
H51A C51 C41 112.2(6) . . ?
H51B C51 C41 111.2(7) . . ?
H51C C51 C41 110.1(7) . . ?
H61C C61 H61A 110.8(13) . . ?
H61C C61 H61B 104.6(11) . . ?
H61A C61 H61B 104.0(11) . . ?
H61C C61 C31 113.3(7) . . ?
H61A C61 C31 112.4(7) . . ?
H61B C61 C31 111.1(7) . . ?
C22 C12 C62 120.8(3) . . ?
C22 C12 N11 120.4(3) . . ?
C62 C12 N11 118.6(3) . . ?
C32 C22 C12 118.6(4) . . ?
C32 C22 C72 121.1(4) . . ?
C12 C22 C72 120.3(3) . . ?
H32 C32 C22 119.0(7) . . ?
H32 C32 C42 119.7(7) . . ?
C22 C32 C42 121.2(4) . . ?
H42 C42 C52 120.3(9) . . ?
H42 C42 C32 120.4(9) . . ?
C52 C42 C32 119.3(4) . . ?
H52 C52 C42 119.4(7) . . ?
H52 C52 C62 119.6(8) . . ?
C42 C52 C62 121.1(4) . . ?
C52 C62 C12 118.9(4) . . ?
C52 C62 C82 120.5(4) . . ?
C12 C62 C82 120.6(3) . . ?
H72A C72 H72C 106.9(12) . . ?
H72A C72 H72B 108.6(12) . . ?
H72C C72 H72B 107.5(12) . . ?
H72A C72 C22 111.6(8) . . ?
H72C C72 C22 111.5(7) . . ?
H72B C72 C22 110.5(8) . . ?
H82A C82 H82B 107.9(13) . . ?
H82A C82 H82C 104.1(14) . . ?
H82B C82 H82C 111.3(13) . . ?
H82A C82 C62 110.6(8) . . ?
H82B C82 C62 110.5(9) . . ?
H82C C82 C62 112.2(9) . . ?
C23 C13 C63 120.8(4) . . ?
C23 C13 N21 118.8(3) . . ?
C63 C13 N21 120.3(3) . . ?
C33 C23 C13 119.1(3) . . ?
C33 C23 C73 120.5(4) . . ?
C13 C23 C73 120.4(4) . . ?
H33 C33 C43 120.3(7) . . ?
H33 C33 C23 119.1(7) . . ?
C43 C33 C23 120.6(4) . . ?
H43 C43 C33 120.5(7) . . ?
H43 C43 C53 119.7(7) . . ?
C33 C43 C53 119.9(4) . . ?
H53 C53 C43 120.0(7) . . ?
H53 C53 C63 119.1(7) . . ?
C43 C53 C63 120.9(4) . . ?
C53 C63 C13 118.6(3) . . ?
C53 C63 C83 121.4(3) . . ?
C13 C63 C83 120.0(4) . . ?
H73A C73 H73B 108.6(13) . . ?
H73A C73 H73C 106.2(14) . . ?
H73B C73 H73C 108.8(13) . . ?
H73A C73 C23 111.8(8) . . ?
H73B C73 C23 111.0(8) . . ?
H73C C73 C23 110.3(7) . . ?
H83B C83 H83C 108.6(11) . . ?
H83B C83 H83A 108.1(11) . . ?
H83C C83 H83A 106.0(11) . . ?
H83B C83 C63 111.5(8) . . ?
H83C C83 C63 111.5(7) . . ?
H83A C83 C63 111.0(7) . . ?
C24 N14 C15 121.6(3) . . ?
C24 N14 FE2 128.1(2) . . ?
C15 N14 FE2 110.2(2) . . ?
C44 N24 C16 122.4(3) . . ?
C44 N24 FE2 127.2(2) . . ?
C16 N24 FE2 110.4(2) . . ?
H14B C14 H14C 108.8(11) . . ?
H14B C14 H14A 106.6(11) . . ?
H14C C14 H14A 108.9(11) . . ?
H14B C14 C24 111.5(7) . . ?
H14C C14 C24 110.7(6) . . ?
H14A C14 C24 110.3(7) . . ?
N14 C24 C34 123.7(3) . . ?
N14 C24 C14 117.8(3) . . ?
C34 C24 C14 118.5(3) . . ?
C44 C34 C24 124.8(3) . . ?
C44 C34 C64 116.2(3) . . ?
C24 C34 C64 118.9(3) . . ?
N24 C44 C34 123.7(3) . . ?
N24 C44 C54 118.2(3) . . ?
C34 C44 C54 118.1(3) . . ?
H54B C54 H54C 107.4(11) . . ?
H54B C54 H54A 109.3(10) . . ?
H54C C54 H54A 106.7(10) . . ?
H54B C54 C44 110.7(6) . . ?
H54C C54 C44 111.3(6) . . ?
H54A C54 C44 111.3(6) . . ?
H64B C64 H64C 105.8(14) . . ?
H64B C64 H64A 108.6(15) . . ?
H64C C64 H64A 105.2(10) . . ?
H64B C64 C34 112.6(7) . . ?
H64C C64 C34 112.0(6) . . ?
H64A C64 C34 112.2(7) . . ?
C25 C15 C65 120.7(3) . . ?
C25 C15 N14 119.2(3) . . ?
C65 C15 N14 120.0(3) . . ?
C35 C25 C15 118.9(3) . . ?
C35 C25 C75 120.6(4) . . ?
C15 C25 C75 120.6(3) . . ?
H35 C35 C45 120.1(7) . . ?
H35 C35 C25 118.9(7) . . ?
C45 C35 C25 121.0(4) . . ?
H45 C45 C35 120.0(8) . . ?
H45 C45 C55 120.1(8) . . ?
C35 C45 C55 119.8(3) . . ?
H55 C55 C45 119.7(7) . . ?
H55 C55 C65 119.7(7) . . ?
C45 C55 C65 120.6(4) . . ?
C55 C65 C15 119.0(4) . . ?
C55 C65 C85 120.6(4) . . ?
C15 C65 C85 120.4(3) . . ?
H75C C75 H75A 105.2(14) . . ?
H75C C75 H75B 109.4(13) . . ?
H75A C75 H75B 108.3(14) . . ?
H75C C75 C25 113.0(9) . . ?
H75A C75 C25 110.4(7) . . ?
H75B C75 C25 110.4(8) . . ?
H85A C85 H85B 108.4(13) . . ?
H85A C85 H85C 106.6(12) . . ?
H85B C85 H85C 106.9(11) . . ?
H85A C85 C65 111.7(8) . . ?
H85B C85 C65 111.8(8) . . ?
H85C C85 C65 111.1(7) . . ?
C66 C16 C26 120.8(3) . . ?
C66 C16 N24 119.3(3) . . ?
C26 C16 N24 119.6(3) . . ?
C36 C26 C16 118.9(3) . . ?
C36 C26 C76 120.9(3) . . ?
C16 C26 C76 120.3(3) . . ?
H36 C36 C46 120.5(7) . . ?
H36 C36 C26 118.8(7) . . ?
C46 C36 C26 120.7(3) . . ?
H46 C46 C36 120.3(7) . . ?
H46 C46 C56 119.7(7) . . ?
C36 C46 C56 119.9(4) . . ?
H56 C56 C46 120.4(6) . . ?
H56 C56 C66 118.8(6) . . ?
C46 C56 C66 120.8(4) . . ?
C56 C66 C16 118.8(3) . . ?
C56 C66 C86 120.7(4) . . ?
C16 C66 C86 120.5(3) . . ?
H76B C76 H76C 108.4(10) . . ?
H76B C76 H76A 107.8(9) . . ?
H76C C76 H76A 107.1(10) . . ?
H76B C76 C26 111.1(7) . . ?
H76C C76 C26 111.8(7) . . ?
H76A C76 C26 110.5(7) . . ?
H86A C86 H86B 108.0(12) . . ?
H86A C86 H86C 105.7(12) . . ?
H86B C86 H86C 108.6(12) . . ?
H86A C86 C66 112.4(8) . . ?
H86B C86 C66 111.0(7) . . ?
H86C C86 C66 111.0(7) . . ?
C60 C10 C20 118.3(4) . . ?
C60 C10 C70 121.1(4) . . ?
C20 C10 C70 120.6(4) . . ?
H20 C20 C30 119.6(7) . . ?
H20 C20 C10 119.6(7) . . ?
C30 C20 C10 120.8(4) . . ?
H30 C30 C20 119.2(8) . . ?
H30 C30 C40 120.2(8) . . ?
C20 C30 C40 120.6(4) . . ?
H40 C40 C50 121.1(9) . . ?
H40 C40 C30 120.2(9) . . ?
C50 C40 C30 118.8(4) . . ?
H50 C50 C40 120.3(10) . . ?
H50 C50 C60 119.1(10) . . ?
C40 C50 C60 120.5(4) . . ?
H60 C60 C10 119.2(9) . . ?
H60 C60 C50 119.8(9) . . ?
C10 C60 C50 121.0(4) . . ?
H70B C70 H70C 109.1(13) . . ?
H70B C70 H70A 105.4(15) . . ?
H70C C70 H70A 105.2(13) . . ?
H70B C70 C10 112.6(10) . . ?
H70C C70 C10 111.4(7) . . ?
H70A C70 C10 112.7(8) . . ?

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
H2 FE1 H1 FE2 -6.2(9) . . . . ?
N21 FE1 H1 FE2 180.0(7) . . . . ?
H2 FE2 H1 FE1 6.0(9) . . . . ?
N14 FE2 H1 FE1 -121.0(6) . . . . ?
N24 FE2 H1 FE1 125.9(6) . . . . ?
H1 FE1 H2 FE2 6.3(9) . . . . ?
N11 FE1 H2 FE2 -172.4(6) . . . . ?
H1 FE2 H2 FE1 -6.0(9) . . . . ?
N14 FE2 H2 FE1 118.6(5) . . . . ?
N24 FE2 H2 FE1 -125.8(5) . . . . ?
C12 N11 C21 C31 173.2(3) . . . . ?
FE1 N11 C21 C31 -3.5(5) . . . . ?
C12 N11 C21 C11 -6.7(5) . . . . ?
FE1 N11 C21 C11 176.5(3) . . . . ?
H11B C11 C21 N11 131.2(9) . . . . ?
H11C C11 C21 N11 6.7(12) . . . . ?
H11A C11 C21 N11 -111.9(9) . . . . ?
H11B C11 C21 C31 -48.8(10) . . . . ?
H11C C11 C21 C31 -173.2(11) . . . . ?
H11A C11 C21 C31 68.1(9) . . . . ?
N11 C21 C31 C41 -9.2(5) . . . . ?
C11 C21 C31 C41 170.7(4) . . . . ?
N11 C21 C31 C61 174.7(3) . . . . ?
C11 C21 C31 C61 -5.3(5) . . . . ?
C13 N21 C41 C31 -170.8(3) . . . . ?
FE1 N21 C41 C31 5.0(5) . . . . ?
C13 N21 C41 C51 8.5(5) . . . . ?
FE1 N21 C41 C51 -175.7(3) . . . . ?
C21 C31 C41 N21 8.5(5) . . . . ?
C61 C31 C41 N21 -175.4(3) . . . . ?
C21 C31 C41 C51 -170.9(3) . . . . ?
C61 C31 C41 C51 5.3(5) . . . . ?
N21 C41 C51 H51A -4.7(10) . . . . ?
C31 C41 C51 H51A 174.7(9) . . . . ?
N21 C41 C51 H51B -127.3(9) . . . . ?
C31 C41 C51 H51B 52.0(10) . . . . ?
N21 C41 C51 H51C 115.1(10) . . . . ?
C31 C41 C51 H51C -65.5(10) . . . . ?
C21 C31 C61 H61C 101.0(11) . . . . ?
C41 C31 C61 H61C -75.3(11) . . . . ?
C21 C31 C61 H61A -25.5(11) . . . . ?
C41 C31 C61 H61A 158.2(10) . . . . ?
C21 C31 C61 H61B -141.6(8) . . . . ?
C41 C31 C61 H61B 42.1(8) . . . . ?
C21 N11 C12 C22 91.5(4) . . . . ?
FE1 N11 C12 C22 -91.3(4) . . . . ?
C21 N11 C12 C62 -93.0(4) . . . . ?
FE1 N11 C12 C62 84.1(4) . . . . ?
C62 C12 C22 C32 0.8(6) . . . . ?
N11 C12 C22 C32 176.1(4) . . . . ?
C62 C12 C22 C72 -178.3(4) . . . . ?
N11 C12 C22 C72 -2.9(6) . . . . ?
C12 C22 C32 H32 -178.6(8) . . . . ?
C72 C22 C32 H32 0.4(9) . . . . ?
C12 C22 C32 C42 0.1(6) . . . . ?
C72 C22 C32 C42 179.2(4) . . . . ?
H32 C32 C42 H42 -1.3(13) . . . . ?
C22 C32 C42 H42 179.9(9) . . . . ?
H32 C32 C42 C52 178.0(8) . . . . ?
C22 C32 C42 C52 -0.7(7) . . . . ?
H42 C42 C52 H52 0.2(13) . . . . ?
C32 C42 C52 H52 -179.1(9) . . . . ?
H42 C42 C52 C62 179.7(9) . . . . ?
C32 C42 C52 C62 0.4(7) . . . . ?
H52 C52 C62 C12 -179.9(9) . . . . ?
C42 C52 C62 C12 0.5(6) . . . . ?
H52 C52 C62 C82 1.8(10) . . . . ?
C42 C52 C62 C82 -177.8(5) . . . . ?
C22 C12 C62 C52 -1.1(6) . . . . ?
N11 C12 C62 C52 -176.5(4) . . . . ?
C22 C12 C62 C82 177.2(4) . . . . ?
N11 C12 C62 C82 1.8(6) . . . . ?
C32 C22 C72 H72A 120.9(10) . . . . ?
C12 C22 C72 H72A -60.1(11) . . . . ?
C32 C22 C72 H72C -119.6(9) . . . . ?
C12 C22 C72 H72C 59.4(10) . . . . ?
C32 C22 C72 H72B -0.1(12) . . . . ?
C12 C22 C72 H72B 179.0(11) . . . . ?
C52 C62 C82 H82A 102.2(10) . . . . ?
C12 C62 C82 H82A -76.1(10) . . . . ?
C52 C62 C82 H82B -17.3(13) . . . . ?
C12 C62 C82 H82B 164.5(11) . . . . ?
C52 C62 C82 H82C -142.1(12) . . . . ?
C12 C62 C82 H82C 39.7(13) . . . . ?
C41 N21 C13 C23 92.5(4) . . . . ?
FE1 N21 C13 C23 -83.8(3) . . . . ?
C41 N21 C13 C63 -90.5(4) . . . . ?
FE1 N21 C13 C63 93.2(4) . . . . ?
C63 C13 C23 C33 0.0(5) . . . . ?
N21 C13 C23 C33 177.0(3) . . . . ?
C63 C13 C23 C73 -179.2(4) . . . . ?
N21 C13 C23 C73 -2.2(5) . . . . ?
C13 C23 C33 H33 -179.9(8) . . . . ?
C73 C23 C33 H33 -0.7(9) . . . . ?
C13 C23 C33 C43 0.6(6) . . . . ?
C73 C23 C33 C43 179.8(4) . . . . ?
H33 C33 C43 H43 1.4(12) . . . . ?
C23 C33 C43 H43 -179.1(8) . . . . ?
H33 C33 C43 C53 -179.6(8) . . . . ?
C23 C33 C43 C53 -0.2(6) . . . . ?
H43 C43 C53 H53 -1.3(12) . . . . ?
C33 C43 C53 H53 179.8(8) . . . . ?
H43 C43 C53 C63 178.0(8) . . . . ?
C33 C43 C53 C63 -1.0(6) . . . . ?
H53 C53 C63 C13 -179.2(8) . . . . ?
C43 C53 C63 C13 1.5(6) . . . . ?
H53 C53 C63 C83 0.9(10) . . . . ?
C43 C53 C63 C83 -178.4(4) . . . . ?
C23 C13 C63 C53 -1.0(6) . . . . ?
N21 C13 C63 C53 -178.0(3) . . . . ?
C23 C13 C63 C83 178.9(4) . . . . ?
N21 C13 C63 C83 1.9(5) . . . . ?
C33 C23 C73 H73A 128.9(11) . . . . ?
C13 C23 C73 H73A -51.9(12) . . . . ?
C33 C23 C73 H73B 7.5(13) . . . . ?
C13 C23 C73 H73B -173.3(11) . . . . ?
C33 C23 C73 H73C -113.2(11) . . . . ?
C13 C23 C73 H73C 66.0(11) . . . . ?
C53 C63 C83 H83B 1.3(11) . . . . ?
C13 C63 C83 H83B -178.6(9) . . . . ?
C53 C63 C83 H83C -120.2(9) . . . . ?
C13 C63 C83 H83C 59.9(9) . . . . ?
C53 C63 C83 H83A 121.9(8) . . . . ?
C13 C63 C83 H83A -58.1(9) . . . . ?
C15 N14 C24 C34 171.7(3) . . . . ?
FE2 N14 C24 C34 -4.9(5) . . . . ?
C15 N14 C24 C14 -7.7(5) . . . . ?
FE2 N14 C24 C14 175.6(3) . . . . ?
H14B C14 C24 N14 119.3(9) . . . . ?
H14C C14 C24 N14 -1.9(11) . . . . ?
H14A C14 C24 N14 -122.4(8) . . . . ?
H14B C14 C24 C34 -60.2(10) . . . . ?
H14C C14 C24 C34 178.6(10) . . . . ?
H14A C14 C24 C34 58.1(9) . . . . ?
N14 C24 C34 C44 -4.2(6) . . . . ?
C14 C24 C34 C44 175.2(3) . . . . ?
N14 C24 C34 C64 -179.7(3) . . . . ?
C14 C24 C34 C64 -0.3(5) . . . . ?
C16 N24 C44 C34 -176.2(3) . . . . ?
FE2 N24 C44 C34 1.4(5) . . . . ?
C16 N24 C44 C54 3.3(5) . . . . ?
FE2 N24 C44 C54 -179.0(3) . . . . ?
C24 C34 C44 N24 5.9(6) . . . . ?
C64 C34 C44 N24 -178.5(3) . . . . ?
C24 C34 C44 C54 -173.6(3) . . . . ?
C64 C34 C44 C54 2.0(5) . . . . ?
N24 C44 C54 H54B -124.4(9) . . . . ?
C34 C44 C54 H54B 55.2(10) . . . . ?
N24 C44 C54 H54C 116.2(8) . . . . ?
C34 C44 C54 H54C -64.2(9) . . . . ?
N24 C44 C54 H54A -2.7(9) . . . . ?
C34 C44 C54 H54A 176.9(8) . . . . ?
C44 C34 C64 H64B 169.0(15) . . . . ?
C24 C34 C64 H64B -15.2(15) . . . . ?
C44 C34 C64 H64C 49.9(9) . . . . ?
C24 C34 C64 H64C -134.2(8) . . . . ?
C44 C34 C64 H64A -68.1(9) . . . . ?
C24 C34 C64 H64A 107.8(9) . . . . ?
C24 N14 C15 C25 -88.8(4) . . . . ?
FE2 N14 C15 C25 88.3(3) . . . . ?
C24 N14 C15 C65 95.5(4) . . . . ?
FE2 N14 C15 C65 -87.3(4) . . . . ?
C65 C15 C25 C35 -1.5(6) . . . . ?
N14 C15 C25 C35 -177.2(4) . . . . ?
C65 C15 C25 C75 177.2(4) . . . . ?
N14 C15 C25 C75 1.6(6) . . . . ?
C15 C25 C35 H35 -179.0(9) . . . . ?
C75 C25 C35 H35 2.3(11) . . . . ?
C15 C25 C35 C45 0.4(7) . . . . ?
C75 C25 C35 C45 -178.3(5) . . . . ?
H35 C35 C45 H45 -0.6(15) . . . . ?
C25 C35 C45 H45 -180.0(10) . . . . ?
H35 C35 C45 C55 -179.5(9) . . . . ?
C25 C35 C45 C55 1.1(8) . . . . ?
H45 C45 C55 H55 -0.5(15) . . . . ?
C35 C45 C55 H55 178.4(10) . . . . ?
H45 C45 C55 C65 179.5(10) . . . . ?
C35 C45 C55 C65 -1.6(8) . . . . ?
H55 C55 C65 C15 -179.5(10) . . . . ?
C45 C55 C65 C15 0.5(7) . . . . ?
H55 C55 C65 C85 0.1(11) . . . . ?
C45 C55 C65 C85 -179.9(5) . . . . ?
C25 C15 C65 C55 1.0(6) . . . . ?
N14 C15 C65 C55 176.7(4) . . . . ?
C25 C15 C65 C85 -178.6(4) . . . . ?
N14 C15 C65 C85 -2.9(6) . . . . ?
C35 C25 C75 H75C -130.7(11) . . . . ?
C15 C25 C75 H75C 50.6(12) . . . . ?
C35 C25 C75 H75A 111.9(11) . . . . ?
C15 C25 C75 H75A -66.9(12) . . . . ?
C35 C25 C75 H75B -7.9(13) . . . . ?
C15 C25 C75 H75B 173.4(12) . . . . ?
C55 C65 C85 H85A 119.1(11) . . . . ?
C15 C65 C85 H85A -61.3(11) . . . . ?
C55 C65 C85 H85B -2.5(12) . . . . ?
C15 C65 C85 H85B 177.1(11) . . . . ?
C55 C65 C85 H85C -121.9(9) . . . . ?
C15 C65 C85 H85C 57.7(10) . . . . ?
C44 N24 C16 C66 94.6(4) . . . . ?
FE2 N24 C16 C66 -83.5(3) . . . . ?
C44 N24 C16 C26 -91.4(4) . . . . ?
FE2 N24 C16 C26 90.6(3) . . . . ?
C66 C16 C26 C36 0.0(5) . . . . ?
N24 C16 C26 C36 -173.9(3) . . . . ?
C66 C16 C26 C76 179.4(3) . . . . ?
N24 C16 C26 C76 5.4(5) . . . . ?
C16 C26 C36 H36 179.9(7) . . . . ?
C76 C26 C36 H36 0.5(9) . . . . ?
C16 C26 C36 C46 1.0(6) . . . . ?
C76 C26 C36 C46 -178.4(4) . . . . ?
H36 C36 C46 H46 -0.3(11) . . . . ?
C26 C36 C46 H46 178.6(8) . . . . ?
H36 C36 C46 C56 -179.9(8) . . . . ?
C26 C36 C46 C56 -1.0(6) . . . . ?
H46 C46 C56 H56 -0.1(11) . . . . ?
C36 C46 C56 H56 179.5(8) . . . . ?
H46 C46 C56 C66 -179.5(8) . . . . ?
C36 C46 C56 C66 0.1(6) . . . . ?
H56 C56 C66 C16 -178.6(7) . . . . ?
C46 C56 C66 C16 0.9(6) . . . . ?
H56 C56 C66 C86 -0.8(9) . . . . ?
C46 C56 C66 C86 178.7(4) . . . . ?
C26 C16 C66 C56 -0.9(5) . . . . ?
N24 C16 C66 C56 173.0(3) . . . . ?
C26 C16 C66 C86 -178.7(4) . . . . ?
N24 C16 C66 C86 -4.7(5) . . . . ?
C36 C26 C76 H76B -0.6(9) . . . . ?
C16 C26 C76 H76B -179.9(8) . . . . ?
C36 C26 C76 H76C -121.8(8) . . . . ?
C16 C26 C76 H76C 58.9(9) . . . . ?
C36 C26 C76 H76A 119.1(8) . . . . ?
C16 C26 C76 H76A -60.3(9) . . . . ?
C56 C66 C86 H86A 131.6(10) . . . . ?
C16 C66 C86 H86A -50.7(10) . . . . ?
C56 C66 C86 H86B 10.5(12) . . . . ?
C16 C66 C86 H86B -171.8(10) . . . . ?
C56 C66 C86 H86C -110.3(10) . . . . ?
C16 C66 C86 H86C 67.4(11) . . . . ?
C60 C10 C20 H20 -179.1(7) . . . . ?
C70 C10 C20 H20 2.3(9) . . . . ?
C60 C10 C20 C30 1.6(6) . . . . ?
C70 C10 C20 C30 -176.9(4) . . . . ?
H20 C20 C30 H30 0.5(11) . . . . ?
C10 C20 C30 H30 179.7(8) . . . . ?
H20 C20 C30 C40 179.7(7) . . . . ?
C10 C20 C30 C40 -1.0(6) . . . . ?
H30 C30 C40 H40 0.1(13) . . . . ?
C20 C30 C40 H40 -179.1(9) . . . . ?
H30 C30 C40 C50 179.1(8) . . . . ?
C20 C30 C40 C50 -0.1(6) . . . . ?
H40 C40 C50 H50 -0.1(13) . . . . ?
C30 C40 C50 H50 -179.1(9) . . . . ?
H40 C40 C50 C60 179.6(8) . . . . ?
C30 C40 C50 C60 0.6(7) . . . . ?
C20 C10 C60 H60 -179.8(8) . . . . ?
C70 C10 C60 H60 -1.3(9) . . . . ?
C20 C10 C60 C50 -1.1(6) . . . . ?
C70 C10 C60 C50 177.4(4) . . . . ?
H50 C50 C60 H60 -1.6(12) . . . . ?
C40 C50 C60 H60 178.7(8) . . . . ?
H50 C50 C60 C10 179.7(9) . . . . ?
C40 C50 C60 C10 0.0(6) . . . . ?
C60 C10 C70 H70B 37.3(13) . . . . ?
C20 C10 C70 H70B -144.2(12) . . . . ?
C60 C10 C70 H70C -85.7(11) . . . . ?
C20 C10 C70 H70C 92.8(11) . . . . ?
C60 C10 C70 H70A 156.4(12) . . . . ?
C20 C10 C70 H70A -25.2(12) . . . . ?

_refine_diff_density_max         1.187
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.113

# start Validation Reply Form
_vrf_PLAT881_FeH                 
;
PROBLEM: Missing datum for _diffrn_reflns_av_R_equivalents    Please Check
RESPONSE: Neutron TOF Laue data in HKLF 2 format were not averaged in shelx.
;
_vrf_PLAT090_FeH                 
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       4.52 Note  
RESPONSE: The apparently low data/parameter ratio is due to increased number 
of refined parameters that include positions and anisotropic ADPs of all hydrogen
atoms in the crystal structure. The ratio would be greater than 9.0 if hydrogen 
atoms were not refined.
;
# end Validation Reply Form



