# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_str2_90K
_database_code_depnum_ccdc_archive 'CCDC 2085553'
loop_
_audit_author_name
_audit_author_address
'Okten Ungor'
;Florida State University 
United States of America
;
_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2021-07-05 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         ?
_chemical_formula_sum            'C46 H26 Fe N18'
_chemical_formula_weight         886.70

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.0540(5)
_cell_length_b                   8.4678(4)
_cell_length_c                   28.8259(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.364(4)
_cell_angle_gamma                90
_cell_volume                     4159.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    3833
_cell_measurement_theta_min      3.0630
_cell_measurement_theta_max      66.0210

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             1816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.101
_exptl_absorpt_coefficient_mu    3.392
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.54939
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            16244
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.067
_diffrn_reflns_theta_max         66.350
_diffrn_reflns_theta_full        66.350
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measured_fraction_theta_full 0.928
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_Laue_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_point_group_measured_fraction_full 0.928
_reflns_number_total             6778
_reflns_number_gt                4286
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_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)+(0.0988P)²+1.6226P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6778
_refine_ls_number_parameters     586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.1853
_refine_ls_wR_factor_gt          0.1591
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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 0.51239(4) 0.36088(9) 0.24879(2) 0.0423(2) Uani 1 1 d . . . . .
N8 N 0.6197(2) 0.4740(5) 0.26722(13) 0.0472(9) Uani 1 1 d . . . . .
N18 N 0.52364(19) 0.3383(5) 0.17877(14) 0.0478(10) Uani 1 1 d . . . . .
N2 N 0.51206(19) 0.3818(4) 0.31993(13) 0.0460(9) Uani 1 1 d . . . . .
N24 N 0.5635(2) 0.1402(5) 0.24197(14) 0.0509(10) Uani 1 1 d . . . . .
N12 N 0.6827(2) 0.5326(5) 0.24598(15) 0.0593(11) Uani 1 1 d . . . . .
H12 H 0.6902 0.5257 0.2160 0.071 Uiso 1 1 calc R U . . .
N13 N 0.4066(2) 0.2548(5) 0.26688(14) 0.0524(10) Uani 1 1 d . . . . .
N29 N 0.4579(2) 0.5620(5) 0.22059(15) 0.0563(11) Uani 1 1 d . . . . .
N28 N 0.5789(2) 0.0163(6) 0.27015(17) 0.0630(12) Uani 1 1 d . . . . .
H28 H 0.5784 0.0190 0.3007 0.076 Uiso 1 1 calc R U . . .
N17 N 0.3458(2) 0.1814(5) 0.24548(16) 0.0652(12) Uani 1 1 d . . . . .
H17 H 0.3393 0.1716 0.2152 0.078 Uiso 1 1 calc R U . . .
N44 N 0.7500(2) 0.1376(6) 0.05345(15) 0.0598(11) Uani 1 1 d . . . . .
N49 N 0.6297(2) 0.8457(6) -0.14976(17) 0.0658(12) Uani 1 1 d . . . . .
N60 N 0.7420(2) 0.7029(6) 0.57653(15) 0.0611(11) Uani 1 1 d . . . . .
N42 N 0.7208(3) 0.4962(6) 0.15536(17) 0.0735(13) Uani 1 1 d . . . . .
C14 C 0.3943(3) 0.2443(6) 0.31289(17) 0.0514(12) Uani 1 1 d . . . . .
N33 N 0.4147(3) 0.6836(6) 0.23560(19) 0.0759(14) Uani 1 1 d . . . . .
H33 H 0.4036 0.6998 0.2648 0.091 Uiso 1 1 calc R U . . .
N65 N 0.5834(2) 0.0266(6) 0.36999(17) 0.0689(13) Uani 1 1 d . . . . .
N63 N 0.5603(2) -0.3067(6) 0.48504(16) 0.0649(12) Uani 1 1 d . . . . .
C9 C 0.6314(3) 0.5108(6) 0.31233(17) 0.0519(12) Uani 1 1 d . . . . .
C7 C 0.4534(2) 0.3207(6) 0.34350(17) 0.0487(12) Uani 1 1 d . . . . .
N47 N 0.5644(3) 1.1601(6) -0.03766(17) 0.0700(13) Uani 1 1 d . . . . .
C25 C 0.5715(2) 0.0879(6) 0.19864(18) 0.0495(12) Uani 1 1 d . . . . .
C37 C 0.6458(2) 0.7745(6) -0.03035(17) 0.0497(12) Uani 1 1 d . . . . .
C23 C 0.4998(2) 0.4544(6) 0.14985(17) 0.0511(13) Uani 1 1 d . . . . .
C34 C 0.6944(2) 0.5429(6) 0.03526(17) 0.0518(12) Uani 1 1 d . . . . .
N58 N 0.6732(3) 0.3591(6) 0.67989(16) 0.0756(14) Uani 1 1 d . . . . .
C3 C 0.5711(2) 0.4582(6) 0.34354(16) 0.0484(12) Uani 1 1 d . . . . .
C19 C 0.5549(2) 0.2019(6) 0.16177(18) 0.0516(12) Uani 1 1 d . . . . .
C53 C 0.6232(2) 0.0854(6) 0.49118(17) 0.0517(13) Uani 1 1 d . . . . .
C40 C 0.7202(3) 0.4287(6) 0.06858(17) 0.0520(12) Uani 1 1 d . . . . .
C55 C 0.6745(2) 0.3460(6) 0.51096(17) 0.0518(12) Uani 1 1 d . . . . .
H55 H 0.6935 0.4458 0.5014 0.062 Uiso 1 1 calc R U . . .
C54 C 0.6524(2) 0.2351(6) 0.47841(18) 0.0520(12) Uani 1 1 d . . . . .
H54 H 0.6568 0.2592 0.4464 0.062 Uiso 1 1 calc R U . . .
C4 C 0.5709(3) 0.4788(6) 0.39066(16) 0.0518(12) Uani 1 1 d . . . . .
H4 H 0.6116 0.5367 0.4064 0.062 Uiso 1 1 calc R U . . .
C30 C 0.4604(2) 0.5803(6) 0.17437(18) 0.0521(12) Uani 1 1 d . . . . .
C50 C 0.6689(2) 0.3116(6) 0.55950(17) 0.0510(12) Uani 1 1 d . . . . .
C21 C 0.5425(3) 0.3075(7) 0.08518(19) 0.0615(15) Uani 1 1 d . . . . .
H21 H 0.5502 0.2975 0.0529 0.074 Uiso 1 1 calc R U . . .
C5 C 0.5112(3) 0.4147(6) 0.41464(18) 0.0567(13) Uani 1 1 d . . . . .
H5 H 0.5102 0.4275 0.4474 0.068 Uiso 1 1 calc R U . . .
C6 C 0.4524(3) 0.3315(6) 0.39137(16) 0.0534(13) Uani 1 1 d . . . . .
H6 H 0.4119 0.2825 0.4079 0.064 Uiso 1 1 calc R U . . .
C38 C 0.6723(2) 0.6234(6) -0.04430(18) 0.0506(12) Uani 1 1 d . . . . .
H38 H 0.6743 0.6006 -0.0765 0.061 Uiso 1 1 calc R U . . .
C48 C 0.6274(3) 0.8678(7) -0.1105(2) 0.0576(13) Uani 1 1 d . . . . .
C43 C 0.7375(3) 0.2711(7) 0.05849(17) 0.0513(12) Uani 1 1 d . . . . .
C61 C 0.5997(2) -0.0297(6) 0.45775(18) 0.0526(12) Uani 1 1 d . . . . .
C36 C 0.6423(3) 0.8030(7) 0.01827(18) 0.0561(13) Uani 1 1 d . . . . .
H36 H 0.6227 0.9012 0.0287 0.067 Uiso 1 1 calc R U . . .
C39 C 0.6950(2) 0.5101(6) -0.01294(17) 0.0507(12) Uani 1 1 d . . . . .
H39 H 0.7111 0.4093 -0.0234 0.061 Uiso 1 1 calc R U . . .
C22 C 0.5088(3) 0.4436(7) 0.10196(18) 0.0595(14) Uani 1 1 d . . . . .
H22 H 0.4924 0.5268 0.0817 0.071 Uiso 1 1 calc R U . . .
C20 C 0.5651(3) 0.1855(7) 0.11490(18) 0.0584(14) Uani 1 1 d . . . . .
H20 H 0.5873 0.0917 0.1030 0.070 Uiso 1 1 calc R U . . .
C35 C 0.6663(3) 0.6934(6) 0.04984(19) 0.0549(13) Uani 1 1 d . . . . .
H35 H 0.6645 0.7165 0.0820 0.066 Uiso 1 1 calc R U . . .
C41 C 0.7206(3) 0.4635(7) 0.11641(19) 0.0584(13) Uani 1 1 d . . . . .
C64 C 0.5924(3) 0.0017(7) 0.4095(2) 0.0579(13) Uani 1 1 d . . . . .
C45 C 0.6228(3) 0.8924(6) -0.06277(19) 0.0562(13) Uani 1 1 d . . . . .
C59 C 0.7213(3) 0.5754(7) 0.58330(18) 0.0538(13) Uani 1 1 d . . . . .
C56 C 0.6922(3) 0.4236(6) 0.59345(17) 0.0539(13) Uani 1 1 d . . . . .
C52 C 0.6175(3) 0.0512(7) 0.53946(18) 0.0556(13) Uani 1 1 d . . . . .
H52 H 0.5986 -0.0489 0.5488 0.067 Uiso 1 1 calc R U . . .
C46 C 0.5910(3) 1.0409(7) -0.04852(19) 0.0584(14) Uani 1 1 d . . . . .
C10 C 0.7025(3) 0.5916(7) 0.31998(19) 0.0641(15) Uani 1 1 d . . . . .
H10 H 0.7249 0.6296 0.3486 0.077 Uiso 1 1 calc R U . . .
C62 C 0.5769(3) -0.1825(7) 0.47178(18) 0.0555(13) Uani 1 1 d . . . . .
C31 C 0.4186(3) 0.7157(7) 0.1603(2) 0.0747(17) Uani 1 1 d . . . . .
H31 H 0.4113 0.7562 0.1296 0.090 Uiso 1 1 calc R U . . .
C51 C 0.6388(3) 0.1609(6) 0.57216(19) 0.0576(14) Uani 1 1 d . . . . .
H51 H 0.6336 0.1367 0.6041 0.069 Uiso 1 1 calc R U . . .
C57 C 0.6829(3) 0.3906(7) 0.64122(19) 0.0631(14) Uani 1 1 d . . . . .
C11 C 0.7322(3) 0.6031(7) 0.2771(2) 0.0663(15) Uani 1 1 d . . . . .
H11 H 0.7803 0.6529 0.2702 0.080 Uiso 1 1 calc R U . . .
C26 C 0.5918(3) -0.0728(7) 0.1991(2) 0.0660(15) Uani 1 1 d . . . . .
H26 H 0.6011 -0.1391 0.1733 0.079 Uiso 1 1 calc R U . . .
C15 C 0.3252(3) 0.1617(7) 0.3198(2) 0.0727(17) Uani 1 1 d . . . . .
H15 H 0.3032 0.1366 0.3486 0.087 Uiso 1 1 calc R U . . .
C27 C 0.5950(3) -0.1119(8) 0.2449(3) 0.0779(18) Uani 1 1 d . . . . .
H27 H 0.6068 -0.2138 0.2571 0.093 Uiso 1 1 calc R U . . .
C16 C 0.2957(3) 0.1245(8) 0.2764(2) 0.0798(19) Uani 1 1 d . . . . .
H16 H 0.2484 0.0685 0.2693 0.096 Uiso 1 1 calc R U . . .
C32 C 0.3907(3) 0.7764(8) 0.2001(3) 0.089(2) Uani 1 1 d . . . . .
H32 H 0.3596 0.8689 0.2024 0.107 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 N18 2.044(4) . ?
Fe1 N2 2.059(4) . ?
Fe1 N24 2.075(4) . ?
Fe1 N29 2.088(4) . ?
Fe1 N13 2.101(4) . ?
Fe1 N8 2.114(4) . ?
N8 C9 1.344(6) . ?
N8 N12 1.353(5) . ?
N18 C23 1.341(6) . ?
N18 C19 1.371(6) . ?
N2 C7 1.336(6) . ?
N2 C3 1.356(5) . ?
N24 C25 1.338(6) . ?
N24 N28 1.346(5) . ?
N12 C11 1.347(6) . ?
N13 N17 1.337(5) . ?
N13 C14 1.354(6) . ?
N29 C30 1.344(6) . ?
N29 N33 1.349(5) . ?
N28 C27 1.342(7) . ?
N17 C16 1.349(7) . ?
N44 C43 1.161(6) . ?
N49 C48 1.148(6) . ?
N60 C59 1.154(6) . ?
N42 C41 1.156(6) . ?
C14 C15 1.392(7) . ?
C14 C7 1.462(6) . ?
N33 C32 1.341(8) . ?
N65 C64 1.162(6) . ?
N63 C62 1.158(6) . ?
C9 C10 1.402(6) . ?
C9 C3 1.464(6) . ?
C7 C6 1.384(6) . ?
N47 C46 1.155(6) . ?
C25 C26 1.404(7) . ?
C25 C19 1.455(7) . ?
C37 C45 1.412(7) . ?
C37 C38 1.421(7) . ?
C37 C36 1.426(6) . ?
C23 C22 1.398(6) . ?
C23 C30 1.459(7) . ?
C34 C39 1.417(6) . ?
C34 C40 1.420(7) . ?
C34 C35 1.431(7) . ?
N58 C57 1.165(6) . ?
C3 C4 1.370(6) . ?
C19 C20 1.376(7) . ?
C53 C54 1.416(7) . ?
C53 C61 1.417(7) . ?
C53 C52 1.429(6) . ?
C40 C43 1.399(8) . ?
C40 C41 1.410(7) . ?
C55 C54 1.369(7) . ?
C55 C50 1.436(6) . ?
C4 C5 1.367(6) . ?
C30 C31 1.402(7) . ?
C50 C56 1.408(7) . ?
C50 C51 1.428(7) . ?
C21 C22 1.384(7) . ?
C21 C20 1.386(7) . ?
C5 C6 1.376(7) . ?
C38 C39 1.363(6) . ?
C48 C45 1.398(7) . ?
C61 C62 1.415(8) . ?
C61 C64 1.417(7) . ?
C36 C35 1.351(7) . ?
C45 C46 1.436(8) . ?
C59 C56 1.413(8) . ?
C56 C57 1.420(7) . ?
C52 C51 1.362(7) . ?
C10 C11 1.357(7) . ?
C31 C32 1.362(9) . ?
C26 C27 1.361(8) . ?
C15 C16 1.366(8) . ?

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
N18 Fe1 N2 174.76(13) . . ?
N18 Fe1 N24 76.44(16) . . ?
N2 Fe1 N24 100.97(15) . . ?
N18 Fe1 N29 75.53(16) . . ?
N2 Fe1 N29 107.35(16) . . ?
N24 Fe1 N29 151.57(16) . . ?
N18 Fe1 N13 108.77(14) . . ?
N2 Fe1 N13 75.63(15) . . ?
N24 Fe1 N13 90.40(15) . . ?
N29 Fe1 N13 94.15(15) . . ?
N18 Fe1 N8 100.08(13) . . ?
N2 Fe1 N8 75.43(14) . . ?
N24 Fe1 N8 93.97(14) . . ?
N29 Fe1 N8 95.44(15) . . ?
N13 Fe1 N8 151.04(15) . . ?
C9 N8 N12 105.3(4) . . ?
C9 N8 Fe1 116.2(3) . . ?
N12 N8 Fe1 138.4(3) . . ?
C23 N18 C19 120.5(4) . . ?
C23 N18 Fe1 120.5(3) . . ?
C19 N18 Fe1 119.0(3) . . ?
C7 N2 C3 119.1(4) . . ?
C7 N2 Fe1 120.4(3) . . ?
C3 N2 Fe1 120.5(3) . . ?
C25 N24 N28 106.3(4) . . ?
C25 N24 Fe1 116.5(3) . . ?
N28 N24 Fe1 135.8(3) . . ?
C11 N12 N8 110.4(4) . . ?
N17 N13 C14 105.9(4) . . ?
N17 N13 Fe1 137.9(3) . . ?
C14 N13 Fe1 116.1(3) . . ?
C30 N29 N33 105.6(4) . . ?
C30 N29 Fe1 116.7(3) . . ?
N33 N29 Fe1 137.6(4) . . ?
C27 N28 N24 110.0(5) . . ?
N13 N17 C16 111.2(5) . . ?
N13 C14 C15 109.8(4) . . ?
N13 C14 C7 115.6(4) . . ?
C15 C14 C7 134.6(5) . . ?
C32 N33 N29 110.9(5) . . ?
N8 C9 C10 111.0(4) . . ?
N8 C9 C3 116.3(4) . . ?
C10 C9 C3 132.6(5) . . ?
N2 C7 C6 121.5(4) . . ?
N2 C7 C14 112.1(4) . . ?
C6 C7 C14 126.5(4) . . ?
N24 C25 C26 110.3(5) . . ?
N24 C25 C19 116.0(4) . . ?
C26 C25 C19 133.6(5) . . ?
C45 C37 C38 122.2(5) . . ?
C45 C37 C36 120.7(5) . . ?
C38 C37 C36 117.2(5) . . ?
N18 C23 C22 121.5(5) . . ?
N18 C23 C30 111.6(4) . . ?
C22 C23 C30 126.7(5) . . ?
C39 C34 C40 121.1(5) . . ?
C39 C34 C35 118.5(5) . . ?
C40 C34 C35 120.4(5) . . ?
N2 C3 C4 121.7(4) . . ?
N2 C3 C9 111.3(4) . . ?
C4 C3 C9 127.0(4) . . ?
N18 C19 C20 120.1(5) . . ?
N18 C19 C25 111.4(4) . . ?
C20 C19 C25 128.4(5) . . ?
C54 C53 C61 122.1(5) . . ?
C54 C53 C52 118.2(5) . . ?
C61 C53 C52 119.6(5) . . ?
C43 C40 C41 114.2(5) . . ?
C43 C40 C34 124.8(5) . . ?
C41 C40 C34 120.6(5) . . ?
C54 C55 C50 120.1(5) . . ?
C55 C54 C53 121.7(5) . . ?
C5 C4 C3 118.9(5) . . ?
N29 C30 C31 110.3(5) . . ?
N29 C30 C23 115.5(4) . . ?
C31 C30 C23 134.1(5) . . ?
C56 C50 C51 121.2(5) . . ?
C56 C50 C55 120.8(5) . . ?
C51 C50 C55 118.0(5) . . ?
C22 C21 C20 120.9(5) . . ?
C4 C5 C6 120.0(5) . . ?
C5 C6 C7 118.7(4) . . ?
C39 C38 C37 122.1(5) . . ?
N49 C48 C45 178.6(6) . . ?
N44 C43 C40 174.8(5) . . ?
C62 C61 C53 120.5(5) . . ?
C62 C61 C64 116.0(5) . . ?
C53 C61 C64 123.3(5) . . ?
C35 C36 C37 121.5(5) . . ?
C38 C39 C34 120.0(5) . . ?
C21 C22 C23 117.6(5) . . ?
C19 C20 C21 119.3(5) . . ?
C36 C35 C34 120.6(5) . . ?
N42 C41 C40 178.2(6) . . ?
N65 C64 C61 177.5(5) . . ?
C48 C45 C37 121.4(5) . . ?
C48 C45 C46 116.7(5) . . ?
C37 C45 C46 121.8(5) . . ?
N60 C59 C56 176.3(5) . . ?
C50 C56 C59 124.1(5) . . ?
C50 C56 C57 120.1(5) . . ?
C59 C56 C57 115.7(5) . . ?
C51 C52 C53 120.6(5) . . ?
N47 C46 C45 178.8(6) . . ?
C11 C10 C9 104.1(5) . . ?
N63 C62 C61 177.0(6) . . ?
C32 C31 C30 104.8(6) . . ?
C52 C51 C50 121.4(5) . . ?
N58 C57 C56 177.4(7) . . ?
N12 C11 C10 109.1(4) . . ?
C27 C26 C25 104.1(6) . . ?
C16 C15 C14 105.5(5) . . ?
N28 C27 C26 109.2(5) . . ?
N17 C16 C15 107.6(5) . . ?
N33 C32 C31 108.5(5) . . ?

_refine_diff_density_max         0.580
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.067



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN'
_exptl_crystal_preparation       
'Magnetic properties,Dielectric properties, electrical resistivity'
####################################################################### 
# 
# 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_str1a_90K
_database_code_depnum_ccdc_archive 'CCDC 2085716'
loop_
_audit_author_name
_audit_author_address
'Okten Ungor'
;Florida State University 
United States of America
;
_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;

_audit_creation_date             2020-05-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 Fe N10, 5(C2 H3 N), 3(C12 H4 N4)'
_chemical_formula_sum            'C68 H45 Fe N27'
_chemical_formula_weight         1296.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Fe C64 H39 N25'
_chemical_oxdiff_usercomment     '[Fe(3-bpp)2](TCNQ)3_3MeCN, 90K, Cu '
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7762(2)
_cell_length_b                   13.5083(3)
_cell_length_c                   31.1622(5)
_cell_angle_alpha                81.958(2)
_cell_angle_beta                 89.256(2)
_cell_angle_gamma                88.883(2)
_cell_volume                     3240.40(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11338
_cell_measurement_temperature    91(3)
_cell_measurement_theta_max      77.1120
_cell_measurement_theta_min      2.7720
_shelx_estimated_absorpt_T_max   0.605
_shelx_estimated_absorpt_T_min   0.347
_exptl_absorpt_coefficient_mu    2.396
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.257
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1336
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -1 -4 0.2780
2 -6 10 0.2503
-4 5 0 0.2504
1 8 10 0.1099
-2 -8 -6 0.1405
0 -8 -12 0.1126
2 4 17 0.1777
0 1 -20 0.2244
3 3 14 0.2188
5 -1 -4 0.2012
-4 -5 7 0.1872
-1 9 1 0.1314
0 9 -1 0.1258
2 -8 -3 0.1381
-1 8 8 0.1335
1 9 3 0.1206
1 -8 -7 0.1042
0 8 12 0.1240
1 6 16 0.1366
0 -5 -18 0.1442
-5 -4 0 0.2242

_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.487
_exptl_crystal_size_min          0.233
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.9409 -1.1109 -4.0460 0.4543 -0.5326 -0.7141
1.6594 -6.4935 9.5459 -0.7879 0.4826 -0.3824
-3.8383 5.4911 -0.4537 0.9541 -0.2292 -0.1929
0.6193 8.0150 10.4543 0.6967 0.5954 0.4002
-1.8191 -8.1015 -6.1009 -0.5622 -0.4809 -0.6728
-0.1019 -7.7323 -11.9405 -0.7310 -0.6246 -0.2747
1.8664 4.4556 17.1838 0.2282 0.9509 0.2090
-0.1493 0.8309 -19.6661 0.0699 -0.8940 0.4426
3.3974 3.1641 14.2316 -0.0719 0.9091 0.4103
4.9150 -1.1352 -3.6219 -0.6725 0.1609 0.7224
-3.7730 -4.6554 6.7124 0.0015 0.0004 -1.0000
-0.7758 8.5970 0.8570 0.8983 0.0703 0.4337
0.0535 8.6442 -0.5667 0.8062 0.0630 0.5883
1.8306 -8.1077 -2.6910 -0.9750 -0.0765 -0.2085
-0.9398 8.2789 7.8006 0.8960 0.3709 0.2440
1.0506 8.6103 2.8712 0.6936 0.2868 0.6608
0.7110 -8.4169 -7.2987 -0.8822 -0.3652 -0.2972
-0.0059 7.6581 12.2155 0.7367 0.6290 0.2483
0.6546 6.0602 16.2661 0.5162 0.8422 0.1557
0.0623 -5.2335 -17.7462 -0.5222 -0.8521 0.0347
-4.5380 -3.9478 -0.1233 0.1466 -0.3550 -0.9233

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_Laue_measured_fraction_full 0.903
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            23357
_diffrn_reflns_point_group_measured_fraction_full 0.903
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.649
_diffrn_reflns_theta_min         2.864
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      91(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      2.00  27.20   0.30    2.57    --  -47.20  19.00  30.00   84
  2  ω      1.00  26.20   0.30    2.57    --  -47.20  19.00 -90.00   84
  3  ω    -49.00 -22.00   0.30    2.57    --  -86.25   0.00   0.00   90
  4  ω    -52.00 -25.90   0.30    2.57    --  -86.25   0.00  30.00   87
  5  ω    -50.00 -23.00   0.30    2.57    --  -86.25  61.00 -30.00   90
  6  ω    -50.00 -23.00   0.30    2.57    --  -86.25  61.00 -60.00   90
  7  ω    -75.00  22.20   0.30    2.57    --  -47.20  90.00 145.00  324
  8  ω    -18.00  41.10   0.30    2.57    --   47.20 -90.00  31.00  197
  9  ω     70.00 103.00   0.30    2.57    --  107.75 -90.00  31.00  110
 10  ω     39.00  69.00   0.30    2.57    --  107.75 -45.00 -60.00  100
 11  ω     40.00  68.80   0.30    2.57    --  107.75 -45.00 -90.00   96
 12  ω     36.00  61.50   0.30    2.57    --  107.75 -45.00 -30.00   85
 13  ω     38.00  69.50   0.30    2.57    --  107.75 -45.00   0.00  105
 14  ω     41.00  69.80   0.30    2.57    --  107.75 -45.00  60.00   96
 15  ω     36.00  69.00   0.30    2.57    --  107.75 -45.00 120.00  110
 16  ω     39.00  69.30   0.30    2.57    --  107.75 -45.00 150.00  101
 17  ω     36.00  69.00   0.30    2.57    --  107.75 -45.00  30.00  110
 18  ω     49.00 101.20   0.30    2.57    --  107.75 -94.00 -90.00  174
 19  ω     96.00 121.80   0.30    2.57    --  107.75  45.00  30.00   86
 20  ω    130.00 178.00   0.30    2.57    --  107.75  61.00  60.00  160
 21  ω    138.00 175.20   0.30    2.57    --  107.75  45.00  30.00  124
 22  ω    131.00 158.00   0.30    2.57    --  107.75  90.00 145.00   90
 23  ω    110.00 173.00   0.30    2.57    --  107.75  61.00 120.00  210
 24  ω     93.00 118.20   0.30    2.57    --  107.75  61.00  60.00   84
 25  ω     95.00 175.10   0.30    2.57    --  107.75 125.00-120.00  267
 26  ω    -70.00 -45.70   0.30    2.57    --  -86.25  90.00 145.00   81
 27  ω   -104.00 -79.70   0.30    2.57    --  -86.25 -90.00  31.00   81
 28  ω   -139.00-112.00   0.30    2.57    --  -86.25 -90.00  31.00   90
 29  ω   -113.00 -81.20   0.30    2.57    --  -47.20-125.00 -90.00  106
 30  ω   -120.00 -72.90   0.30    2.57    --  -47.20-125.00-180.00  157
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1141578000
_diffrn_orient_matrix_UB_12      0.0940579000
_diffrn_orient_matrix_UB_13      0.0012883000
_diffrn_orient_matrix_UB_21      0.0684378000
_diffrn_orient_matrix_UB_22      0.0098368000
_diffrn_orient_matrix_UB_23      0.0453552000
_diffrn_orient_matrix_UB_31      0.1468062000
_diffrn_orient_matrix_UB_32      0.0657771000
_diffrn_orient_matrix_UB_33      -0.0208399000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10015
_reflns_number_total             11686
_reflns_odcompleteness_completeness 90.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.748
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         11686
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_gt           0.0753
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1368P)²+2.6147P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2170
_refine_ls_wR_factor_ref         0.2255
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 N4T-C7T
 1.15 with sigma of 0.01
 N4T-C8T
 2.6 with sigma of 0.01
 C7T-C8T
 1.45 with sigma of 0.01
 N5S-C9S
 1.15 with sigma of 0.01
 N5S-C10S
 2.6 with sigma of 0.01
 C9S-C10S
 1.45 with sigma of 0.01
 N5T-C9T
 1.15 with sigma of 0.01
 N5T-C10T
 2.6 with sigma of 0.01
 C9T-C10T
 1.45 with sigma of 0.01
3. Others
 Sof(N4T)=Sof(C7T)=Sof(C8T)=Sof(H8TA)=Sof(H8TB)=Sof(H8TC)=1-FVAR(1)
 Sof(N4S)=Sof(C7S)=Sof(C8S)=Sof(H8SA)=Sof(H8SB)=Sof(H8SC)=FVAR(1)
 Fixed Sof: N5S(0.6667) N5T(0.3333) C9S(0.6667) C9T(0.3333) C10S(0.6667)
 H10H(0.6667) H10I(0.6667) H10J(0.6667) C10T(0.3333) H10B(0.16665)
 H10C(0.16665) H10D(0.16665) H10E(0.16665) H10F(0.16665) H10G(0.16665)
4.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N5(H5), N6(H6), N10(H10), C1(H1A), C2(H2), C5(H5A), C6(H6A), C7(H7),
 C10(H10A), C11(H11), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18),
 C21(H21), C22(H22), C27(H27), C28(H28), C30(H30), C31(H31), C39(H39), C40(H40),
  C42(H42), C43(H43), C51(H51), C52(H52), C54(H54), C55(H55)
4.b Disordered Me refined with riding coordinates:
 C10T(H10B,H10C,H10D,H10E,H10F,H10G)
4.c Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC), C6S(H6SA,H6SB,H6SC), C8S(H8SA,H8SB,
 H8SC), C8T(H8TA,H8TB,H8TC), C10S(H10H,H10I,H10J)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.31990(7) 0.98878(4) 0.21271(2) 0.04642(19) Uani 1 1 d . . . . .
N1 N 0.4237(5) 0.7827(3) 0.17040(12) 0.0678(9) Uani 1 1 d . . . . .
H1 H 0.4613 0.7457 0.1940 0.081 Uiso 1 1 calc R . . . .
N1S N 0.4898(4) 0.2084(2) 0.30913(10) 0.0515(7) Uani 1 1 d . . . . .
N2 N 0.3792(4) 0.8789(3) 0.16813(10) 0.0559(8) Uani 1 1 d . . . . .
N2S N 0.8173(6) 0.9402(4) 0.12233(13) 0.0810(12) Uani 1 1 d . . . . .
N3 N 0.2424(4) 1.0585(3) 0.14922(9) 0.0581(8) Uani 1 1 d . . . . .
N3S N 0.5061(5) 0.6539(3) 0.25159(14) 0.0724(10) Uani 1 1 d . . . . .
N4 N 0.2340(4) 1.1456(2) 0.21875(9) 0.0490(7) Uani 1 1 d . . . . .
N4S N 0.4553(11) 0.5080(6) 0.1516(3) 0.113(2) Uiso 0.745(7) 1 d . . P A -1
N4T N 0.709(3) 0.4185(19) 0.2226(6) 0.123(8) Uiso 0.255(7) 1 d D . P A -2
N5 N 0.2129(4) 1.2073(2) 0.24929(9) 0.0509(7) Uani 1 1 d . . . . .
H5 H 0.2456 1.1917 0.2764 0.061 Uiso 1 1 calc R . . . .
N5S N 0.893(2) 0.5028(12) 0.2402(4) 0.193(6) Uiso 0.6667 1 d D . P B -3
N5T N 0.873(3) 0.6424(19) 0.1392(8) 0.143(7) Uiso 0.3333 1 d D . P C -4
N6 N 0.7013(4) 1.0879(3) 0.22181(10) 0.0546(7) Uani 1 1 d . . . . .
H6 H 0.7032 1.1289 0.1972 0.066 Uiso 1 1 calc R . . . .
N7 N 0.5743(4) 1.0234(2) 0.23431(9) 0.0483(7) Uani 1 1 d . . . . .
N8 N 0.3620(3) 0.8947(2) 0.27358(8) 0.0398(6) Uani 1 1 d . . . . .
N9 N 0.0854(3) 0.8997(2) 0.22779(9) 0.0443(6) Uani 1 1 d . . . . .
N10 N -0.0629(4) 0.8819(2) 0.20820(10) 0.0498(7) Uani 1 1 d . . . . .
H10 H -0.0988 0.9158 0.1837 0.060 Uiso 1 1 calc R . . . .
N11 N -0.0707(4) 0.8340(2) 0.38603(8) 0.0442(6) Uani 1 1 d . . . . .
N12 N 0.3952(3) 0.8210(2) 0.46237(8) 0.0382(6) Uani 1 1 d . . . . .
N13 N -0.6503(3) 0.96630(19) 0.60003(8) 0.0376(5) Uani 1 1 d . . . . .
N14 N -0.1650(3) 0.9590(2) 0.67395(8) 0.0415(6) Uani 1 1 d . . . . .
N15 N 0.9946(4) 0.5637(2) 0.36560(9) 0.0455(6) Uani 1 1 d . . . . .
N16 N 1.4686(3) 0.5606(2) 0.43780(9) 0.0419(6) Uani 1 1 d . . . . .
N17 N 0.4111(3) 0.7098(2) 0.57471(9) 0.0418(6) Uani 1 1 d . . . . .
N18 N 0.8458(4) 0.6819(2) 0.65774(9) 0.0473(7) Uani 1 1 d . . . . .
N19 N 0.0718(9) 0.6705(5) 0.0318(2) 0.1149(18) Uani 1 1 d . . . . .
N20 N 0.1221(8) 0.5763(4) -0.09633(17) 0.1103(18) Uani 1 1 d . . . . .
N21 N 0.6637(7) 0.1820(4) 0.13794(13) 0.0949(15) Uani 1 1 d . . . . .
N22 N 0.7356(11) 0.0898(4) 0.00787(15) 0.124(2) Uani 1 1 d . . . . .
C1 C 0.4042(8) 0.7482(4) 0.13164(16) 0.0842(15) Uani 1 1 d . . . . .
H1A H 0.4285 0.6823 0.1257 0.101 Uiso 1 1 calc R . . . .
C1S C 0.6246(5) 0.2262(3) 0.31949(11) 0.0464(8) Uani 1 1 d . . . . .
C2 C 0.3434(8) 0.8261(4) 0.10315(15) 0.0850(15) Uani 1 1 d . . . . .
H2 H 0.3169 0.8260 0.0735 0.102 Uiso 1 1 calc R . . . .
C2S C 0.7949(5) 0.2494(3) 0.33258(12) 0.0538(9) Uani 1 1 d . . . . .
H2SA H 0.8302 0.3133 0.3163 0.081 Uiso 1 1 calc GR . . . .
H2SB H 0.8761 0.1965 0.3266 0.081 Uiso 1 1 calc GR . . . .
H2SC H 0.7940 0.2543 0.3637 0.081 Uiso 1 1 calc GR . . . .
C3 C 0.3281(6) 0.9066(4) 0.12684(12) 0.0655(11) Uani 1 1 d . . . . .
C3S C 0.8134(7) 0.9085(4) 0.09008(15) 0.0810(15) Uani 1 1 d . . . . .
C4 C 0.2604(6) 1.0074(4) 0.11525(12) 0.0649(11) Uani 1 1 d . . . . .
C4S C 0.8150(10) 0.8665(5) 0.04902(18) 0.105(2) Uani 1 1 d . . . . .
H4SA H 0.9124 0.8933 0.0310 0.158 Uiso 1 1 calc GR . . . .
H4SB H 0.7074 0.8848 0.0336 0.158 Uiso 1 1 calc GR . . . .
H4SC H 0.8263 0.7935 0.0550 0.158 Uiso 1 1 calc GR . . . .
C5 C 0.2120(8) 1.0499(4) 0.07357(13) 0.0803(15) Uani 1 1 d . . . . .
H5A H 0.2279 1.0141 0.0496 0.096 Uiso 1 1 calc R . . . .
C5S C 0.5234(10) 0.5993(4) 0.28182(19) 0.097(2) Uani 1 1 d . . . . .
C6 C 0.1394(8) 1.1464(4) 0.06803(14) 0.0859(16) Uani 1 1 d . . . . .
H6A H 0.1042 1.1763 0.0400 0.103 Uiso 1 1 calc R . . . .
C6S C 0.5521(19) 0.5255(6) 0.3221(2) 0.189(6) Uani 1 1 d . . . . .
H6SA H 0.6441 0.4781 0.3166 0.283 Uiso 1 1 calc GR . . . .
H6SB H 0.4458 0.4892 0.3299 0.283 Uiso 1 1 calc GR . . . .
H6SC H 0.5850 0.5613 0.3459 0.283 Uiso 1 1 calc GR . . . .
C7 C 0.1185(7) 1.1986(4) 0.10297(12) 0.0733(13) Uani 1 1 d . . . . .
H7 H 0.0683 1.2639 0.0996 0.088 Uiso 1 1 calc R . . . .
C7S C 0.5270(10) 0.4426(5) 0.1755(2) 0.0804(19) Uiso 0.745(7) 1 d . . P A -1
C7T C 0.794(4) 0.445(3) 0.2493(9) 0.144(12) Uiso 0.255(7) 1 d D . P A -2
C8 C 0.1738(6) 1.1519(3) 0.14353(12) 0.0594(10) Uani 1 1 d . . . . .
C8S C 0.5941(11) 0.3691(6) 0.2016(3) 0.089(2) Uiso 0.745(7) 1 d . . P A -1
H8SA H 0.5025 0.3257 0.2148 0.133 Uiso 0.745(7) 1 calc GR . P A -1
H8SB H 0.6569 0.3958 0.2244 0.133 Uiso 0.745(7) 1 calc GR . P A -1
H8SC H 0.6734 0.3305 0.1854 0.133 Uiso 0.745(7) 1 calc GR . P A -1
C8T C 0.8417(15) 0.4843(8) 0.2890(4) 0.034(3) Uiso 0.255(7) 1 d D . P A -2
H8TA H 0.7530 0.5320 0.2963 0.051 Uiso 0.255(7) 1 calc GR . P A -2
H8TB H 0.9521 0.5182 0.2844 0.051 Uiso 0.255(7) 1 calc GR . P A -2
H8TC H 0.8521 0.4291 0.3129 0.051 Uiso 0.255(7) 1 calc GR . P A -2
C9 C 0.1678(5) 1.1985(3) 0.18256(11) 0.0550(10) Uani 1 1 d . . . . .
C9S C 0.9509(16) 0.5439(9) 0.2068(4) 0.117(3) Uiso 0.6667 1 d D . P B -3
C9T C 1.015(4) 0.616(3) 0.1369(12) 0.207(17) Uiso 0.3333 1 d D . P C -4
C10 C 0.1033(6) 1.2922(3) 0.19096(12) 0.0613(10) Uani 1 1 d . . . . .
H10A H 0.0485 1.3427 0.1712 0.074 Uiso 1 1 calc R . . . .
C10S C 0.9860(18) 0.6028(10) 0.1667(4) 0.131(4) Uiso 0.6667 1 d D . P B -3
H10H H 0.8810 0.6112 0.1494 0.196 Uiso 0.6667 1 calc GR . P B -3
H10I H 1.0752 0.5695 0.1511 0.196 Uiso 0.6667 1 calc GR . P B -3
H10J H 1.0261 0.6685 0.1717 0.196 Uiso 0.6667 1 calc GR . P B -3
C10T C 1.171(4) 0.559(4) 0.1534(16) 0.27(3) Uiso 0.3333 1 d D . P C -4
H10B H 1.2639 0.5710 0.1318 0.404 Uiso 0.1666 1 calc R . P C -4
H10C H 1.2061 0.5820 0.1804 0.404 Uiso 0.1666 1 calc R . P C -4
H10D H 1.1460 0.4879 0.1588 0.404 Uiso 0.1666 1 calc R . P C -4
H10E H 1.1468 0.5229 0.1822 0.404 Uiso 0.1666 1 calc R . P C -4
H10F H 1.2046 0.5119 0.1336 0.404 Uiso 0.1666 1 calc R . P C -4
H10G H 1.2647 0.6060 0.1552 0.404 Uiso 0.1666 1 calc R . P C -4
C11 C 0.1371(5) 1.2946(3) 0.23386(12) 0.0550(9) Uani 1 1 d . . . . .
H11 H 0.1114 1.3483 0.2497 0.066 Uiso 1 1 calc R . . . .
C12 C 0.8240(5) 1.0812(3) 0.25177(13) 0.0566(9) Uani 1 1 d . . . . .
H12 H 0.9257 1.1195 0.2497 0.068 Uiso 1 1 calc R . . . .
C13 C 0.7807(5) 1.0111(3) 0.28578(12) 0.0503(8) Uani 1 1 d . . . . .
H13 H 0.8427 0.9907 0.3117 0.060 Uiso 1 1 calc R . . . .
C14 C 0.6235(4) 0.9764(3) 0.27342(11) 0.0454(7) Uani 1 1 d . . . . .
C15 C 0.5070(4) 0.9026(3) 0.29534(10) 0.0423(7) Uani 1 1 d . . . . .
C16 C 0.5368(5) 0.8448(3) 0.33556(11) 0.0477(8) Uani 1 1 d . . . . .
H16 H 0.6404 0.8515 0.3506 0.057 Uiso 1 1 calc R . . . .
C17 C 0.4159(5) 0.7791(3) 0.35275(11) 0.0497(8) Uani 1 1 d . . . . .
H17 H 0.4347 0.7386 0.3798 0.060 Uiso 1 1 calc R . . . .
C18 C 0.2644(5) 0.7718(3) 0.33039(11) 0.0468(8) Uani 1 1 d . . . . .
H18 H 0.1777 0.7269 0.3420 0.056 Uiso 1 1 calc R . . . .
C19 C 0.2422(4) 0.8316(2) 0.29058(10) 0.0401(7) Uani 1 1 d . . . . .
C20 C 0.0906(4) 0.8319(3) 0.26364(10) 0.0429(7) Uani 1 1 d . . . . .
C21 C -0.0546(5) 0.7718(3) 0.26684(13) 0.0528(8) Uani 1 1 d . . . . .
H21 H -0.0821 0.7189 0.2891 0.063 Uiso 1 1 calc R . . . .
C22 C -0.1483(5) 0.8062(3) 0.23076(14) 0.0585(10) Uani 1 1 d . . . . .
H22 H -0.2550 0.7809 0.2231 0.070 Uiso 1 1 calc R . . . .
C23 C -0.0114(4) 0.8391(2) 0.41911(9) 0.0350(6) Uani 1 1 d . . . . .
C24 C 0.2486(4) 0.8315(2) 0.46175(9) 0.0318(6) Uani 1 1 d . . . . .
C25 C 0.0658(4) 0.8453(2) 0.46015(9) 0.0306(6) Uani 1 1 d . . . . .
C26 C -0.0301(3) 0.86727(19) 0.49561(9) 0.0293(5) Uani 1 1 d . . . . .
C27 C -0.2136(4) 0.8829(2) 0.49272(9) 0.0304(6) Uani 1 1 d . . . . .
H27 H -0.2699 0.8776 0.4663 0.036 Uiso 1 1 calc R . . . .
C28 C -0.3074(3) 0.90536(19) 0.52738(9) 0.0300(6) Uani 1 1 d . . . . .
H28 H -0.4285 0.9146 0.5249 0.036 Uiso 1 1 calc R . . . .
C29 C -0.2260(4) 0.91521(19) 0.56763(9) 0.0296(5) Uani 1 1 d . . . . .
C30 C -0.0426(4) 0.8994(2) 0.57051(9) 0.0304(6) Uani 1 1 d . . . . .
H30 H 0.0138 0.9057 0.5968 0.037 Uiso 1 1 calc R . . . .
C31 C 0.0506(4) 0.87568(19) 0.53626(9) 0.0299(5) Uani 1 1 d . . . . .
H31 H 0.1711 0.8644 0.5391 0.036 Uiso 1 1 calc R . . . .
C32 C -0.3208(4) 0.9405(2) 0.60287(9) 0.0310(6) Uani 1 1 d . . . . .
C33 C -0.5027(4) 0.9555(2) 0.60138(9) 0.0325(6) Uani 1 1 d . . . . .
C34 C -0.2380(4) 0.9511(2) 0.64250(9) 0.0330(6) Uani 1 1 d . . . . .
C35 C 1.0585(4) 0.5725(2) 0.39813(9) 0.0356(6) Uani 1 1 d . . . . .
C36 C 1.3205(4) 0.5707(2) 0.43865(9) 0.0347(6) Uani 1 1 d . . . . .
C37 C 1.1388(4) 0.5835(2) 0.43805(9) 0.0329(6) Uani 1 1 d . . . . .
C38 C 1.0420(4) 0.60750(19) 0.47370(9) 0.0302(6) Uani 1 1 d . . . . .
C39 C 0.8588(4) 0.6214(2) 0.47057(9) 0.0316(6) Uani 1 1 d . . . . .
H39 H 0.8040 0.6149 0.4441 0.038 Uiso 1 1 calc R . . . .
C40 C 0.7621(4) 0.6436(2) 0.50481(9) 0.0311(6) Uani 1 1 d . . . . .
H40 H 0.6415 0.6540 0.5016 0.037 Uiso 1 1 calc R . . . .
C41 C 0.8395(4) 0.6516(2) 0.54569(9) 0.0308(6) Uani 1 1 d . . . . .
C42 C 1.0225(4) 0.6381(2) 0.54876(9) 0.0302(5) Uani 1 1 d . . . . .
H42 H 1.0774 0.6437 0.5753 0.036 Uiso 1 1 calc R . . . .
C43 C 1.1193(4) 0.61728(19) 0.51412(9) 0.0300(5) Uani 1 1 d . . . . .
H43 H 1.2404 0.6092 0.5170 0.036 Uiso 1 1 calc R . . . .
C44 C 0.7385(4) 0.6748(2) 0.58068(9) 0.0326(6) Uani 1 1 d . . . . .
C45 C 0.5567(4) 0.6930(2) 0.57701(9) 0.0341(6) Uani 1 1 d . . . . .
C46 C 0.8026(4) 0.6787(2) 0.62283(10) 0.0359(6) Uani 1 1 d . . . . .
C47 C 0.1334(9) 0.6139(5) 0.0100(2) 0.0968(19) Uani 1 1 d . . . . .
C48 C 0.1603(9) 0.5624(5) -0.06014(19) 0.0972(19) Uani 1 1 d . . . . .
C49 C 0.2094(8) 0.5443(4) -0.01462(18) 0.0850(15) Uani 1 1 d . . . . .
C50 C 0.3054(8) 0.4631(4) 0.00204(17) 0.0857(16) Uani 1 1 d . . . . .
C51 C 0.3415(8) 0.4427(4) 0.04821(16) 0.0810(14) Uani 1 1 d . . . . .
H51 H 0.2945 0.4857 0.0672 0.097 Uiso 1 1 calc R . . . .
C52 C 0.4394(8) 0.3645(4) 0.06422(16) 0.0827(15) Uani 1 1 d . . . . .
H52 H 0.4609 0.3548 0.0945 0.099 Uiso 1 1 calc R . . . .
C53 C 0.5138(8) 0.2945(4) 0.03883(14) 0.0767(14) Uani 1 1 d . . . . .
C54 C 0.4762(8) 0.3151(4) -0.00696(16) 0.0842(15) Uani 1 1 d . . . . .
H54 H 0.5220 0.2714 -0.0258 0.101 Uiso 1 1 calc R . . . .
C55 C 0.3797(8) 0.3932(4) -0.02349(16) 0.0807(15) Uani 1 1 d . . . . .
H55 H 0.3593 0.4029 -0.0538 0.097 Uiso 1 1 calc R . . . .
C56 C 0.6112(8) 0.2115(4) 0.05574(15) 0.0807(14) Uani 1 1 d . . . . .
C57 C 0.6413(8) 0.1938(4) 0.10134(15) 0.0816(14) Uani 1 1 d . . . . .
C58 C 0.6801(9) 0.1437(4) 0.03007(16) 0.0893(17) 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 N2 2.209(3) . ?
Fe1 N3 2.157(3) . ?
Fe1 N4 2.241(3) . ?
Fe1 N7 2.178(3) . ?
Fe1 N8 2.156(3) . ?
Fe1 N9 2.214(3) . ?
N1 H1 0.8800 . ?
N1 N2 1.332(5) . ?
N1 C1 1.365(6) . ?
N1S C1S 1.141(5) . ?
N2 C3 1.351(5) . ?
N2S C3S 1.147(6) . ?
N3 C4 1.346(5) . ?
N3 C8 1.349(6) . ?
N3S C5S 1.120(7) . ?
N4 N5 1.357(4) . ?
N4 C9 1.350(4) . ?
N4S C7S 1.204(10) . ?
N4T C7T 1.167(9) . ?
N5 H5 0.8800 . ?
N5 C11 1.337(5) . ?
N5S C9S 1.196(8) . ?
N5T C9T 1.165(10) . ?
N6 H6 0.8800 . ?
N6 N7 1.347(4) . ?
N6 C12 1.336(5) . ?
N7 C14 1.349(4) . ?
N8 C15 1.337(4) . ?
N8 C19 1.329(4) . ?
N9 N10 1.353(4) . ?
N9 C20 1.342(4) . ?
N10 H10 0.8800 . ?
N10 C22 1.339(5) . ?
N11 C23 1.146(4) . ?
N12 C24 1.146(4) . ?
N13 C33 1.155(4) . ?
N14 C34 1.158(4) . ?
N15 C35 1.156(4) . ?
N16 C36 1.157(4) . ?
N17 C45 1.152(4) . ?
N18 C46 1.149(4) . ?
N19 C47 1.184(9) . ?
N20 C48 1.159(7) . ?
N21 C57 1.144(6) . ?
N22 C58 1.148(8) . ?
C1 H1A 0.9500 . ?
C1 C2 1.360(8) . ?
C1S C2S 1.444(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.399(7) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3 C4 1.450(7) . ?
C3S C4S 1.470(8) . ?
C4 C5 1.397(6) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5 H5A 0.9500 . ?
C5 C6 1.400(8) . ?
C5S C6S 1.505(10) . ?
C6 H6A 0.9500 . ?
C6 C7 1.383(7) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.400(5) . ?
C7S C8S 1.299(10) . ?
C7T C8T 1.470(9) . ?
C8 C9 1.446(6) . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C8T H8TA 0.9800 . ?
C8T H8TB 0.9800 . ?
C8T H8TC 0.9800 . ?
C9 C10 1.410(6) . ?
C9S C10S 1.412(8) . ?
C9T C10T 1.474(10) . ?
C10 H10A 0.9500 . ?
C10 C11 1.370(5) . ?
C10S H10H 0.9800 . ?
C10S H10I 0.9800 . ?
C10S H10J 0.9800 . ?
C10T H10B 0.9800 . ?
C10T H10C 0.9800 . ?
C10T H10D 0.9800 . ?
C10T H10E 0.9800 . ?
C10T H10F 0.9800 . ?
C10T H10G 0.9800 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.362(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.396(5) . ?
C14 C15 1.453(5) . ?
C15 C16 1.400(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.359(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(5) . ?
C19 C20 1.456(5) . ?
C20 C21 1.398(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.369(6) . ?
C22 H22 0.9500 . ?
C23 C25 1.434(4) . ?
C24 C25 1.430(4) . ?
C25 C26 1.388(4) . ?
C26 C27 1.441(4) . ?
C26 C31 1.440(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.361(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.436(4) . ?
C29 C30 1.440(4) . ?
C29 C32 1.393(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.354(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.426(4) . ?
C32 C34 1.426(4) . ?
C35 C37 1.427(4) . ?
C36 C37 1.421(4) . ?
C37 C38 1.405(4) . ?
C38 C39 1.436(4) . ?
C38 C43 1.426(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.362(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.434(4) . ?
C41 C42 1.434(4) . ?
C41 C44 1.403(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.366(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.433(4) . ?
C44 C46 1.419(4) . ?
C47 C49 1.410(10) . ?
C48 C49 1.460(7) . ?
C49 C50 1.360(8) . ?
C50 C51 1.456(7) . ?
C50 C55 1.427(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.332(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.425(8) . ?
C53 C54 1.448(6) . ?
C53 C56 1.386(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.330(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.429(6) . ?
C56 C58 1.393(9) . ?

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
N2 Fe1 N4 146.19(11) . . ?
N2 Fe1 N9 84.06(12) . . ?
N3 Fe1 N2 73.83(14) . . ?
N3 Fe1 N4 72.65(12) . . ?
N3 Fe1 N7 117.22(12) . . ?
N3 Fe1 N9 96.57(11) . . ?
N7 Fe1 N2 102.40(12) . . ?
N7 Fe1 N4 89.03(11) . . ?
N7 Fe1 N9 146.14(11) . . ?
N8 Fe1 N2 99.19(11) . . ?
N8 Fe1 N3 168.02(12) . . ?
N8 Fe1 N4 114.60(10) . . ?
N8 Fe1 N7 73.43(11) . . ?
N8 Fe1 N9 72.73(10) . . ?
N9 Fe1 N4 104.04(11) . . ?
N2 N1 H1 124.1 . . ?
N2 N1 C1 111.9(4) . . ?
C1 N1 H1 124.1 . . ?
N1 N2 Fe1 138.5(3) . . ?
N1 N2 C3 105.2(3) . . ?
C3 N2 Fe1 114.9(3) . . ?
C4 N3 Fe1 119.5(3) . . ?
C4 N3 C8 120.0(3) . . ?
C8 N3 Fe1 120.5(3) . . ?
N5 N4 Fe1 140.1(2) . . ?
C9 N4 Fe1 115.6(3) . . ?
C9 N4 N5 104.0(3) . . ?
N4 N5 H5 123.6 . . ?
C11 N5 N4 112.8(3) . . ?
C11 N5 H5 123.6 . . ?
N7 N6 H6 124.6 . . ?
C12 N6 H6 124.6 . . ?
C12 N6 N7 110.8(3) . . ?
N6 N7 Fe1 138.5(2) . . ?
N6 N7 C14 104.6(3) . . ?
C14 N7 Fe1 116.6(2) . . ?
C15 N8 Fe1 119.8(2) . . ?
C19 N8 Fe1 120.6(2) . . ?
C19 N8 C15 119.6(3) . . ?
N10 N9 Fe1 138.3(2) . . ?
C20 N9 Fe1 116.2(2) . . ?
C20 N9 N10 104.8(3) . . ?
N9 N10 H10 124.2 . . ?
C22 N10 N9 111.6(3) . . ?
C22 N10 H10 124.2 . . ?
N1 C1 H1A 126.5 . . ?
C2 C1 N1 107.0(5) . . ?
C2 C1 H1A 126.5 . . ?
N1S C1S C2S 179.6(4) . . ?
C1 C2 H2 127.3 . . ?
C1 C2 C3 105.3(4) . . ?
C3 C2 H2 127.3 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N2 C3 C2 110.6(4) . . ?
N2 C3 C4 117.9(4) . . ?
C2 C3 C4 131.5(4) . . ?
N2S C3S C4S 177.9(7) . . ?
N3 C4 C3 113.6(3) . . ?
N3 C4 C5 121.3(5) . . ?
C5 C4 C3 125.2(4) . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C4 C5 H5A 120.8 . . ?
C4 C5 C6 118.3(4) . . ?
C6 C5 H5A 120.8 . . ?
N3S C5S C6S 178.3(8) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 C5 120.6(4) . . ?
C7 C6 H6A 119.7 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C6 C7 H7 121.1 . . ?
C6 C7 C8 117.7(5) . . ?
C8 C7 H7 121.1 . . ?
N4S C7S C8S 176.0(9) . . ?
N4T C7T C8T 160(3) . . ?
N3 C8 C7 122.1(4) . . ?
N3 C8 C9 113.8(3) . . ?
C7 C8 C9 124.1(4) . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C7T C8T H8TA 109.5 . . ?
C7T C8T H8TB 109.5 . . ?
C7T C8T H8TC 109.5 . . ?
H8TA C8T H8TB 109.5 . . ?
H8TA C8T H8TC 109.5 . . ?
H8TB C8T H8TC 109.5 . . ?
N4 C9 C8 117.1(4) . . ?
N4 C9 C10 110.9(3) . . ?
C10 C9 C8 132.0(3) . . ?
N5S C9S C10S 168.1(16) . . ?
N5T C9T C10T 154(3) . . ?
C9 C10 H10A 127.6 . . ?
C11 C10 C9 104.8(3) . . ?
C11 C10 H10A 127.6 . . ?
C9S C10S H10H 109.5 . . ?
C9S C10S H10I 109.5 . . ?
C9S C10S H10J 109.5 . . ?
H10H C10S H10I 109.5 . . ?
H10H C10S H10J 109.5 . . ?
H10I C10S H10J 109.5 . . ?
C9T C10T H10B 109.5 . . ?
C9T C10T H10C 109.5 . . ?
C9T C10T H10D 109.5 . . ?
C9T C10T H10E 109.5 . . ?
C9T C10T H10F 109.5 . . ?
C9T C10T H10G 109.5 . . ?
H10B C10T H10C 109.5 . . ?
H10B C10T H10D 109.5 . . ?
H10B C10T H10E 141.1 . . ?
H10B C10T H10F 56.3 . . ?
H10B C10T H10G 56.3 . . ?
H10C C10T H10D 109.5 . . ?
H10C C10T H10E 56.3 . . ?
H10C C10T H10F 141.1 . . ?
H10C C10T H10G 56.3 . . ?
H10D C10T H10E 56.3 . . ?
H10D C10T H10F 56.3 . . ?
H10D C10T H10G 141.1 . . ?
H10E C10T H10F 109.5 . . ?
H10E C10T H10G 109.5 . . ?
H10F C10T H10G 109.5 . . ?
N5 C11 C10 107.4(4) . . ?
N5 C11 H11 126.3 . . ?
C10 C11 H11 126.3 . . ?
N6 C12 H12 125.2 . . ?
N6 C12 C13 109.6(3) . . ?
C13 C12 H12 125.2 . . ?
C12 C13 H13 128.3 . . ?
C12 C13 C14 103.4(3) . . ?
C14 C13 H13 128.3 . . ?
N7 C14 C13 111.7(3) . . ?
N7 C14 C15 116.7(3) . . ?
C13 C14 C15 131.6(3) . . ?
N8 C15 C14 113.4(3) . . ?
N8 C15 C16 121.4(3) . . ?
C16 C15 C14 125.2(3) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(3) . . ?
C17 C16 H16 120.4 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.3(3) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.7(3) . . ?
C19 C18 H18 120.7 . . ?
N8 C19 C18 121.8(3) . . ?
N8 C19 C20 113.5(3) . . ?
C18 C19 C20 124.7(3) . . ?
N9 C20 C19 116.7(3) . . ?
N9 C20 C21 111.0(3) . . ?
C21 C20 C19 132.3(3) . . ?
C20 C21 H21 127.7 . . ?
C22 C21 C20 104.7(3) . . ?
C22 C21 H21 127.7 . . ?
N10 C22 C21 107.9(3) . . ?
N10 C22 H22 126.0 . . ?
C21 C22 H22 126.0 . . ?
N11 C23 C25 179.0(3) . . ?
N12 C24 C25 178.9(3) . . ?
C24 C25 C23 115.8(2) . . ?
C26 C25 C23 122.0(3) . . ?
C26 C25 C24 122.1(2) . . ?
C25 C26 C27 120.8(2) . . ?
C25 C26 C31 121.2(2) . . ?
C31 C26 C27 118.0(2) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(2) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 119.5 . . ?
C27 C28 C29 120.9(3) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 C30 118.2(2) . . ?
C32 C29 C28 121.2(3) . . ?
C32 C29 C30 120.6(2) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(2) . . ?
C31 C30 H30 119.5 . . ?
C26 C31 H31 119.5 . . ?
C30 C31 C26 121.1(3) . . ?
C30 C31 H31 119.5 . . ?
C29 C32 C33 122.2(2) . . ?
C29 C32 C34 120.6(3) . . ?
C33 C32 C34 117.3(2) . . ?
N13 C33 C32 179.1(3) . . ?
N14 C34 C32 177.5(3) . . ?
N15 C35 C37 179.5(3) . . ?
N16 C36 C37 177.9(3) . . ?
C36 C37 C35 115.6(3) . . ?
C38 C37 C35 121.2(3) . . ?
C38 C37 C36 123.2(3) . . ?
C37 C38 C39 120.3(2) . . ?
C37 C38 C43 122.1(3) . . ?
C43 C38 C39 117.6(2) . . ?
C38 C39 H39 119.3 . . ?
C40 C39 C38 121.4(2) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 H40 119.5 . . ?
C39 C40 C41 121.0(3) . . ?
C41 C40 H40 119.5 . . ?
C42 C41 C40 117.6(2) . . ?
C44 C41 C40 120.4(3) . . ?
C44 C41 C42 121.9(2) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.1(2) . . ?
C43 C42 H42 119.4 . . ?
C38 C43 H43 119.4 . . ?
C42 C43 C38 121.3(3) . . ?
C42 C43 H43 119.4 . . ?
C41 C44 C45 121.9(3) . . ?
C41 C44 C46 124.2(3) . . ?
C46 C44 C45 113.8(3) . . ?
N17 C45 C44 178.1(3) . . ?
N18 C46 C44 176.4(3) . . ?
N19 C47 C49 177.8(7) . . ?
N20 C48 C49 179.6(9) . . ?
C47 C49 C48 112.7(6) . . ?
C50 C49 C47 124.8(5) . . ?
C50 C49 C48 122.2(6) . . ?
C49 C50 C51 121.1(6) . . ?
C49 C50 C55 123.8(5) . . ?
C55 C50 C51 115.1(5) . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 120.9(5) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 H52 117.9 . . ?
C51 C52 C53 124.1(5) . . ?
C53 C52 H52 117.9 . . ?
C52 C53 C54 114.5(5) . . ?
C56 C53 C52 124.0(4) . . ?
C56 C53 C54 121.4(5) . . ?
C53 C54 H54 119.0 . . ?
C55 C54 C53 122.1(6) . . ?
C55 C54 H54 119.0 . . ?
C50 C55 H55 118.4 . . ?
C54 C55 C50 123.2(5) . . ?
C54 C55 H55 118.4 . . ?
C53 C56 C57 119.1(5) . . ?
C53 C56 C58 122.6(4) . . ?
C58 C56 C57 118.3(5) . . ?
N21 C57 C56 178.1(7) . . ?
N22 C58 C56 178.0(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N2 C3 C2 -169.6(4) . . . . ?
Fe1 N2 C3 C4 7.1(5) . . . . ?
Fe1 N3 C4 C3 1.8(5) . . . . ?
Fe1 N3 C4 C5 -179.9(3) . . . . ?
Fe1 N3 C8 C7 -178.5(3) . . . . ?
Fe1 N3 C8 C9 3.0(5) . . . . ?
Fe1 N4 N5 C11 -173.3(3) . . . . ?
Fe1 N4 C9 C8 -5.3(4) . . . . ?
Fe1 N4 C9 C10 174.5(3) . . . . ?
Fe1 N7 C14 C13 -174.3(2) . . . . ?
Fe1 N7 C14 C15 4.4(4) . . . . ?
Fe1 N8 C15 C14 -0.9(4) . . . . ?
Fe1 N8 C15 C16 178.2(2) . . . . ?
Fe1 N8 C19 C18 -178.4(2) . . . . ?
Fe1 N8 C19 C20 1.9(4) . . . . ?
Fe1 N9 N10 C22 169.4(3) . . . . ?
Fe1 N9 C20 C19 5.8(4) . . . . ?
Fe1 N9 C20 C21 -172.4(2) . . . . ?
N1 N2 C3 C2 -0.7(5) . . . . ?
N1 N2 C3 C4 176.0(4) . . . . ?
N1 C1 C2 C3 -0.1(6) . . . . ?
N2 N1 C1 C2 -0.3(6) . . . . ?
N2 C3 C4 N3 -5.9(6) . . . . ?
N2 C3 C4 C5 175.9(4) . . . . ?
N3 C4 C5 C6 -1.7(7) . . . . ?
N3 C8 C9 N4 1.7(5) . . . . ?
N3 C8 C9 C10 -178.0(4) . . . . ?
N4 N5 C11 C10 0.6(4) . . . . ?
N4 C9 C10 C11 1.3(4) . . . . ?
N5 N4 C9 C8 179.3(3) . . . . ?
N5 N4 C9 C10 -1.0(4) . . . . ?
N6 N7 C14 C13 0.2(4) . . . . ?
N6 N7 C14 C15 178.9(3) . . . . ?
N6 C12 C13 C14 0.4(4) . . . . ?
N7 N6 C12 C13 -0.3(5) . . . . ?
N7 C14 C15 N8 -2.3(4) . . . . ?
N7 C14 C15 C16 178.6(3) . . . . ?
N8 C15 C16 C17 0.2(5) . . . . ?
N8 C19 C20 N9 -5.1(4) . . . . ?
N8 C19 C20 C21 172.7(4) . . . . ?
N9 N10 C22 C21 0.1(5) . . . . ?
N9 C20 C21 C22 0.4(4) . . . . ?
N10 N9 C20 C19 177.8(3) . . . . ?
N10 N9 C20 C21 -0.4(4) . . . . ?
C1 N1 N2 Fe1 165.3(4) . . . . ?
C1 N1 N2 C3 0.6(5) . . . . ?
C1 C2 C3 N2 0.5(6) . . . . ?
C1 C2 C3 C4 -175.5(5) . . . . ?
C2 C3 C4 N3 169.9(5) . . . . ?
C2 C3 C4 C5 -8.3(8) . . . . ?
C3 C4 C5 C6 176.3(5) . . . . ?
C4 N3 C8 C7 0.4(6) . . . . ?
C4 N3 C8 C9 -178.1(3) . . . . ?
C4 C5 C6 C7 0.8(8) . . . . ?
C5 C6 C7 C8 0.6(8) . . . . ?
C6 C7 C8 N3 -1.3(7) . . . . ?
C6 C7 C8 C9 177.0(4) . . . . ?
C7 C8 C9 N4 -176.7(4) . . . . ?
C7 C8 C9 C10 3.6(7) . . . . ?
C8 N3 C4 C3 -177.1(4) . . . . ?
C8 N3 C4 C5 1.1(6) . . . . ?
C8 C9 C10 C11 -179.0(4) . . . . ?
C9 N4 N5 C11 0.3(4) . . . . ?
C9 C10 C11 N5 -1.1(4) . . . . ?
C12 N6 N7 Fe1 172.6(3) . . . . ?
C12 N6 N7 C14 0.1(4) . . . . ?
C12 C13 C14 N7 -0.4(4) . . . . ?
C12 C13 C14 C15 -178.8(4) . . . . ?
C13 C14 C15 N8 176.1(4) . . . . ?
C13 C14 C15 C16 -2.9(6) . . . . ?
C14 C15 C16 C17 179.2(3) . . . . ?
C15 N8 C19 C18 -1.1(5) . . . . ?
C15 N8 C19 C20 179.2(3) . . . . ?
C15 C16 C17 C18 -1.0(5) . . . . ?
C16 C17 C18 C19 0.7(5) . . . . ?
C17 C18 C19 N8 0.3(5) . . . . ?
C17 C18 C19 C20 -180.0(3) . . . . ?
C18 C19 C20 N9 175.2(3) . . . . ?
C18 C19 C20 C21 -7.1(6) . . . . ?
C19 N8 C15 C14 -178.2(3) . . . . ?
C19 N8 C15 C16 0.8(5) . . . . ?
C19 C20 C21 C22 -177.4(4) . . . . ?
C20 N9 N10 C22 0.2(4) . . . . ?
C20 C21 C22 N10 -0.3(4) . . . . ?
C23 C25 C26 C27 1.2(4) . . . . ?
C23 C25 C26 C31 -178.4(3) . . . . ?
C24 C25 C26 C27 178.6(3) . . . . ?
C24 C25 C26 C31 -1.0(4) . . . . ?
C25 C26 C27 C28 -179.4(3) . . . . ?
C25 C26 C31 C30 178.5(3) . . . . ?
C26 C27 C28 C29 0.7(4) . . . . ?
C27 C26 C31 C30 -1.2(4) . . . . ?
C27 C28 C29 C30 -0.8(4) . . . . ?
C27 C28 C29 C32 178.4(3) . . . . ?
C28 C29 C30 C31 -0.1(4) . . . . ?
C28 C29 C32 C33 1.6(4) . . . . ?
C28 C29 C32 C34 -179.4(2) . . . . ?
C29 C30 C31 C26 1.1(4) . . . . ?
C30 C29 C32 C33 -179.2(3) . . . . ?
C30 C29 C32 C34 -0.2(4) . . . . ?
C31 C26 C27 C28 0.2(4) . . . . ?
C32 C29 C30 C31 -179.4(3) . . . . ?
C35 C37 C38 C39 0.0(4) . . . . ?
C35 C37 C38 C43 178.9(3) . . . . ?
C36 C37 C38 C39 178.7(3) . . . . ?
C36 C37 C38 C43 -2.4(4) . . . . ?
C37 C38 C39 C40 179.3(3) . . . . ?
C37 C38 C43 C42 -178.3(3) . . . . ?
C38 C39 C40 C41 -1.6(4) . . . . ?
C39 C38 C43 C42 0.7(4) . . . . ?
C39 C40 C41 C42 1.7(4) . . . . ?
C39 C40 C41 C44 179.8(3) . . . . ?
C40 C41 C42 C43 -0.7(4) . . . . ?
C40 C41 C44 C45 -1.0(4) . . . . ?
C40 C41 C44 C46 176.3(3) . . . . ?
C41 C42 C43 C38 -0.4(4) . . . . ?
C42 C41 C44 C45 177.0(3) . . . . ?
C42 C41 C44 C46 -5.7(4) . . . . ?
C43 C38 C39 C40 0.4(4) . . . . ?
C44 C41 C42 C43 -178.8(3) . . . . ?
C47 C49 C50 C51 -1.6(9) . . . . ?
C47 C49 C50 C55 179.4(5) . . . . ?
C48 C49 C50 C51 -175.2(5) . . . . ?
C48 C49 C50 C55 5.8(9) . . . . ?
C49 C50 C51 C52 -178.2(5) . . . . ?
C49 C50 C55 C54 178.6(5) . . . . ?
C50 C51 C52 C53 -1.0(8) . . . . ?
C51 C50 C55 C54 -0.5(8) . . . . ?
C51 C52 C53 C54 0.5(8) . . . . ?
C51 C52 C53 C56 -177.9(5) . . . . ?
C52 C53 C54 C55 -0.1(8) . . . . ?
C52 C53 C56 C57 -0.4(8) . . . . ?
C52 C53 C56 C58 179.0(6) . . . . ?
C53 C54 C55 C50 0.1(8) . . . . ?
C54 C53 C56 C57 -178.7(5) . . . . ?
C54 C53 C56 C58 0.7(9) . . . . ?
C55 C50 C51 C52 0.9(7) . . . . ?
C56 C53 C54 C55 178.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.751
_oxdiff_exptl_absorpt_empirical_full_min 0.743

# start Validation Reply Form
_vrf_PLAT029_p-1                 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.903 Why?
RESPONSE: Cu radiation was used. Given the low symmetry of the structure,
collecting the full dataset would have taken much longer time without 
benefiting the results of the final crystal structure refinement.
;
# end Validation Reply Form
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties,Electrical conductivity'
####################################################################### 
# 
# 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_exp2101_250k_auto
_database_code_depnum_ccdc_archive 'CCDC 2085557'
loop_
_audit_author_name
_audit_author_address
'Okten Ungor'
;Florida State University 
United States of America
;
_audit_update_record             
;
2021-05-25 deposited with the CCDC.	2021-07-05 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         ?
_chemical_formula_sum            'C52 H35 Fe N21'
_chemical_formula_weight         1009.86

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.3726(2)
_cell_length_b                   8.41568(9)
_cell_length_c                   33.4462(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.6554(11)
_cell_angle_gamma                90
_cell_volume                     5045.75(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    15901
_cell_measurement_theta_min      2.5310
_cell_measurement_theta_max      75.2140

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.463
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    2.880
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66045
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            37723
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.539
_diffrn_reflns_theta_max         76.216
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10214
_reflns_number_gt                8341
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_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)+(0.0480P)²+1.6864P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10214
_refine_ls_number_parameters     670
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1072
_refine_ls_wR_factor_gt          0.1021
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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 0.51450(2) 0.62329(4) 0.21592(2) 0.03355(9) Uani 1 1 d . . . . .
N2 N 0.53512(9) 0.6792(2) 0.15719(4) 0.0379(4) Uani 1 1 d . . . . .
N18 N 0.49732(9) 0.58546(19) 0.27600(4) 0.0372(4) Uani 1 1 d . . . . .
N13 N 0.56493(10) 0.8573(2) 0.22151(5) 0.0406(4) Uani 1 1 d . . . . .
N24 N 0.40255(9) 0.7114(2) 0.21496(5) 0.0396(4) Uani 1 1 d . . . . .
N8 N 0.47774(10) 0.4180(2) 0.17776(5) 0.0423(4) Uani 1 1 d . . . . .
N33 N 0.61797(9) 0.51409(19) 0.25082(5) 0.0378(4) Uani 1 1 d . . . . .
N32 N 0.68505(9) 0.4672(2) 0.24545(5) 0.0459(4) Uani 1 1 d . . . . .
H32 H 0.6994 0.4747 0.2224 0.055 Uiso 1 1 calc R U . . .
N28 N 0.34600(10) 0.7847(2) 0.18916(5) 0.0485(4) Uani 1 1 d . . . . .
H28 H 0.3463 0.8084 0.1639 0.058 Uiso 1 1 calc R U . . .
N17 N 0.58337(10) 0.9695(2) 0.25050(5) 0.0494(4) Uani 1 1 d . . . . .
H17 H 0.5810 0.9568 0.2760 0.059 Uiso 1 1 calc R U . . .
N44 N 0.62508(10) 0.1810(2) -0.10790(5) 0.0487(4) Uani 1 1 d . . . . .
N12 N 0.44461(11) 0.2784(2) 0.18053(6) 0.0554(5) Uani 1 1 d . . . . .
H12 H 0.4323 0.2432 0.2026 0.066 Uiso 1 1 calc R U . . .
C14 C 0.57700(11) 0.9234(2) 0.18708(6) 0.0405(4) Uani 1 1 d . . . . .
C25 C 0.37948(12) 0.6970(3) 0.25019(6) 0.0418(5) Uani 1 1 d . . . . .
C29 C 0.61898(11) 0.4835(2) 0.29034(5) 0.0397(4) Uani 1 1 d . . . . .
C50 C 0.67568(11) 0.6771(2) 0.50919(6) 0.0383(4) Uani 1 1 d . . . . .
C34 C 0.64841(11) 0.2308(2) -0.00105(6) 0.0394(4) Uani 1 1 d . . . . .
C19 C 0.43148(12) 0.6233(3) 0.28469(6) 0.0432(5) Uani 1 1 d . . . . .
C43 C 0.62570(11) 0.1531(2) -0.07416(6) 0.0400(4) Uani 1 1 d . . . . .
C40 C 0.62483(12) 0.1185(3) -0.03295(6) 0.0423(5) Uani 1 1 d . . . . .
C7 C 0.56228(11) 0.8227(3) 0.15061(6) 0.0420(5) Uani 1 1 d . . . . .
C51 C 0.64886(12) 0.8296(3) 0.51685(6) 0.0424(5) Uani 1 1 d . . . . .
H51 H 0.6468 0.8577 0.5438 0.051 Uiso 1 1 calc R U . . .
C37 C 0.69868(11) 0.4505(3) 0.06340(6) 0.0405(4) Uani 1 1 d . . . . .
C53 C 0.62692(11) 0.8975(3) 0.44462(6) 0.0415(5) Uani 1 1 d . . . . .
C23 C 0.55140(12) 0.5195(2) 0.30485(5) 0.0390(4) Uani 1 1 d . . . . .
N49 N 0.75987(15) 0.8490(3) 0.08455(7) 0.0697(6) Uani 1 1 d . . . . .
N58 N 0.69198(14) 0.6349(3) 0.61498(6) 0.0674(6) Uani 1 1 d . . . . .
C3 C 0.51804(11) 0.5731(3) 0.12666(6) 0.0448(5) Uani 1 1 d . . . . .
C9 C 0.48624(12) 0.4271(3) 0.13883(6) 0.0469(5) Uani 1 1 d . . . . .
C56 C 0.69913(12) 0.5663(3) 0.54120(6) 0.0420(5) Uani 1 1 d . . . . .
C38 C 0.69725(12) 0.4907(3) 0.02199(6) 0.0431(5) Uani 1 1 d . . . . .
H38 H 0.7130 0.5921 0.0157 0.052 Uiso 1 1 calc R U . . .
C54 C 0.65330(11) 0.7455(3) 0.43716(6) 0.0430(5) Uani 1 1 d . . . . .
H54 H 0.6546 0.7168 0.4102 0.052 Uiso 1 1 calc R U . . .
C39 C 0.67332(12) 0.3843(2) -0.00867(6) 0.0419(5) Uani 1 1 d . . . . .
H39 H 0.6734 0.4138 -0.0358 0.050 Uiso 1 1 calc R U . . .
C45 C 0.72502(12) 0.5605(3) 0.09541(6) 0.0447(5) Uani 1 1 d . . . . .
C55 C 0.67703(12) 0.6386(2) 0.46802(6) 0.0421(5) Uani 1 1 d . . . . .
H55 H 0.6945 0.5384 0.4619 0.051 Uiso 1 1 calc R U . . .
N65 N 0.58399(13) 0.9365(3) 0.33668(6) 0.0708(6) Uani 1 1 d . . . . .
N42 N 0.57113(16) -0.1517(3) -0.01896(6) 0.0789(7) Uani 1 1 d . . . . .
C36 C 0.67218(13) 0.2983(3) 0.07105(6) 0.0469(5) Uani 1 1 d . . . . .
H36 H 0.6714 0.2694 0.0981 0.056 Uiso 1 1 calc R U . . .
C35 C 0.64790(13) 0.1930(3) 0.04030(6) 0.0466(5) Uani 1 1 d . . . . .
H35 H 0.6304 0.0930 0.0465 0.056 Uiso 1 1 calc R U . . .
N60 N 0.73661(15) 0.2802(3) 0.52919(7) 0.0755(7) Uani 1 1 d . . . . .
C59 C 0.72105(13) 0.4089(3) 0.53424(7) 0.0498(5) Uani 1 1 d . . . . .
C61 C 0.60059(12) 1.0080(3) 0.41287(6) 0.0476(5) Uani 1 1 d . . . . .
C48 C 0.74480(13) 0.7193(3) 0.08845(6) 0.0494(5) Uani 1 1 d . . . . .
C52 C 0.62613(12) 0.9357(3) 0.48614(6) 0.0431(5) Uani 1 1 d . . . . .
H52 H 0.6095 1.0366 0.4923 0.052 Uiso 1 1 calc R U . . .
C22 C 0.54100(14) 0.4879(3) 0.34387(6) 0.0507(6) Uani 1 1 d . . . . .
H22 H 0.5793 0.4425 0.3639 0.061 Uiso 1 1 calc R U . . .
C57 C 0.69551(13) 0.6032(3) 0.58216(7) 0.0479(5) Uani 1 1 d . . . . .
N47 N 0.72460(15) 0.4919(3) 0.16972(6) 0.0786(7) Uani 1 1 d . . . . .
N63 N 0.54950(16) 1.2784(3) 0.42892(7) 0.0828(8) Uani 1 1 d . . . . .
C46 C 0.72479(14) 0.5227(3) 0.13645(7) 0.0522(6) Uani 1 1 d . . . . .
C6 C 0.57379(13) 0.8640(3) 0.11232(7) 0.0565(6) Uani 1 1 d . . . . .
H6 H 0.5928 0.9645 0.1078 0.068 Uiso 1 1 calc R U . . .
C64 C 0.59268(13) 0.9682(3) 0.37089(7) 0.0541(6) Uani 1 1 d . . . . .
C15 C 0.60297(14) 1.0792(3) 0.19486(8) 0.0579(6) Uani 1 1 d . . . . .
H15 H 0.6157 1.1518 0.1762 0.069 Uiso 1 1 calc R U . . .
C31 C 0.72706(13) 0.4075(3) 0.28001(7) 0.0563(6) Uani 1 1 d . . . . .
H31 H 0.7756 0.3667 0.2832 0.068 Uiso 1 1 calc R U . . .
C26 C 0.30850(13) 0.7607(3) 0.24637(7) 0.0590(6) Uani 1 1 d . . . . .
H26 H 0.2798 0.7645 0.2664 0.071 Uiso 1 1 calc R U . . .
C20 C 0.41726(14) 0.5937(3) 0.32304(6) 0.0541(6) Uani 1 1 d . . . . .
H20 H 0.3709 0.6198 0.3288 0.065 Uiso 1 1 calc R U . . .
C30 C 0.68700(13) 0.4164(3) 0.30962(7) 0.0559(6) Uani 1 1 d . . . . .
H30 H 0.7019 0.3843 0.3371 0.067 Uiso 1 1 calc R U . . .
C27 C 0.28943(14) 0.8166(3) 0.20706(7) 0.0616(7) Uani 1 1 d . . . . .
H27 H 0.2447 0.8682 0.1949 0.074 Uiso 1 1 calc R U . . .
C21 C 0.47268(14) 0.5251(3) 0.35250(6) 0.0586(6) Uani 1 1 d . . . . .
H21 H 0.4640 0.5034 0.3786 0.070 Uiso 1 1 calc R U . . .
C41 C 0.59551(14) -0.0313(3) -0.02534(6) 0.0535(6) Uani 1 1 d . . . . .
C4 C 0.52877(13) 0.6084(3) 0.08766(6) 0.0590(7) Uani 1 1 d . . . . .
H4 H 0.5171 0.5335 0.0664 0.071 Uiso 1 1 calc R U . . .
C5 C 0.55681(14) 0.7550(4) 0.08101(7) 0.0647(7) Uani 1 1 d . . . . .
H5 H 0.5644 0.7810 0.0549 0.078 Uiso 1 1 calc R U . . .
C62 C 0.57270(15) 1.1580(3) 0.42135(7) 0.0580(6) Uani 1 1 d . . . . .
C16 C 0.60571(15) 1.1024(3) 0.23542(9) 0.0622(7) Uani 1 1 d . . . . .
H16 H 0.6208 1.1962 0.2502 0.075 Uiso 1 1 calc R U . . .
C10 C 0.45860(15) 0.2908(3) 0.11717(8) 0.0679(7) Uani 1 1 d . . . . .
H10 H 0.4579 0.2671 0.0896 0.081 Uiso 1 1 calc R U . . .
C67 C 0.43831(16) -0.2179(4) 0.43755(9) 0.0709(8) Uani 1 1 d . . . . .
N69 N 0.42367(19) 0.1921(4) 0.26133(9) 0.1050(10) Uani 1 1 d . . . . .
C11 C 0.43269(16) 0.1994(3) 0.14471(9) 0.0724(8) Uani 1 1 d . . . . .
H11 H 0.4104 0.0988 0.1396 0.087 Uiso 1 1 calc R U . . .
C73 C 0.26188(16) 0.3409(4) 0.14247(9) 0.0750(8) Uani 1 1 d . . . . .
C70 C 0.41118(17) 0.1459(4) 0.29052(10) 0.0760(8) Uani 1 1 d . . . . .
C74 C 0.27003(17) 0.4608(4) 0.11349(9) 0.0754(8) Uani 1 1 d . . . . .
H74A H 0.2582 0.4164 0.0861 0.113 Uiso 1 1 calc R U . . .
H74B H 0.3210 0.4993 0.1196 0.113 Uiso 1 1 calc R U . . .
H74C H 0.2364 0.5482 0.1152 0.113 Uiso 1 1 calc R U . . .
N72 N 0.25634(17) 0.2430(5) 0.16524(10) 0.1160(12) Uani 1 1 d . . . . .
N66 N 0.41492(18) -0.1215(4) 0.41523(10) 0.1074(10) Uani 1 1 d . . . . .
C68 C 0.46916(16) -0.3423(4) 0.46630(9) 0.0756(8) Uani 1 1 d . . . . .
H68A H 0.4427 -0.4409 0.4582 0.113 Uiso 1 1 calc R U . . .
H68B H 0.4638 -0.3128 0.4935 0.113 Uiso 1 1 calc R U . . .
H68C H 0.5216 -0.3563 0.4664 0.113 Uiso 1 1 calc R U . . .
C71 C 0.39511(19) 0.0851(4) 0.32793(10) 0.0930(10) Uani 1 1 d . . . . .
H71A H 0.3444 0.0452 0.3226 0.139 Uiso 1 1 calc R U . . .
H71B H 0.4007 0.1695 0.3481 0.139 Uiso 1 1 calc R U . . .
H71C H 0.4295 -0.0005 0.3383 0.139 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 N18 2.1251(15) . ?
Fe1 N2 2.1331(15) . ?
Fe1 N8 2.1662(16) . ?
Fe1 N13 2.1668(17) . ?
Fe1 N24 2.1802(17) . ?
Fe1 N33 2.2019(16) . ?
N2 C3 1.341(3) . ?
N2 C7 1.343(3) . ?
N18 C19 1.343(3) . ?
N18 C23 1.344(2) . ?
N13 C14 1.340(2) . ?
N13 N17 1.343(2) . ?
N24 C25 1.342(2) . ?
N24 N28 1.346(2) . ?
N8 N12 1.336(2) . ?
N8 C9 1.347(3) . ?
N33 C29 1.343(2) . ?
N33 N32 1.343(2) . ?
N32 C31 1.339(3) . ?
N28 C27 1.335(3) . ?
N17 C16 1.329(3) . ?
N44 C43 1.150(2) . ?
N12 C11 1.346(3) . ?
C14 C15 1.399(3) . ?
C14 C7 1.461(3) . ?
C25 C26 1.390(3) . ?
C25 C19 1.465(3) . ?
C29 C30 1.394(3) . ?
C29 C23 1.461(3) . ?
C50 C56 1.414(3) . ?
C50 C51 1.418(3) . ?
C50 C55 1.420(3) . ?
C34 C39 1.412(3) . ?
C34 C40 1.420(3) . ?
C34 C35 1.421(3) . ?
C19 C20 1.386(3) . ?
C43 C40 1.413(3) . ?
C40 C41 1.415(3) . ?
C7 C6 1.387(3) . ?
C51 C52 1.356(3) . ?
C37 C36 1.413(3) . ?
C37 C45 1.418(3) . ?
C37 C38 1.420(3) . ?
C53 C54 1.410(3) . ?
C53 C61 1.414(3) . ?
C53 C52 1.429(3) . ?
C23 C22 1.386(3) . ?
N49 C48 1.140(3) . ?
N58 C57 1.145(3) . ?
C3 C4 1.393(3) . ?
C3 C9 1.457(3) . ?
C9 C10 1.392(3) . ?
C56 C59 1.419(3) . ?
C56 C57 1.420(3) . ?
C38 C39 1.360(3) . ?
C54 C55 1.366(3) . ?
C45 C46 1.410(3) . ?
C45 C48 1.418(3) . ?
N65 C64 1.151(3) . ?
N42 C41 1.147(3) . ?
C36 C35 1.357(3) . ?
N60 C59 1.142(3) . ?
C61 C62 1.415(4) . ?
C61 C64 1.420(3) . ?
C22 C21 1.384(3) . ?
N47 C46 1.143(3) . ?
N63 C62 1.149(3) . ?
C6 C5 1.375(4) . ?
C15 C16 1.361(4) . ?
C31 C30 1.359(3) . ?
C26 C27 1.368(3) . ?
C20 C21 1.379(3) . ?
C4 C5 1.374(4) . ?
C10 C11 1.364(4) . ?
C67 N66 1.123(4) . ?
C67 C68 1.450(4) . ?
N69 C70 1.120(4) . ?
C73 N72 1.141(4) . ?
C73 C74 1.430(4) . ?
C70 C71 1.441(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N18 Fe1 N2 175.51(7) . . ?
N18 Fe1 N8 110.24(6) . . ?
N2 Fe1 N8 74.25(7) . . ?
N18 Fe1 N13 101.77(6) . . ?
N2 Fe1 N13 73.74(6) . . ?
N8 Fe1 N13 147.98(6) . . ?
N18 Fe1 N24 74.32(6) . . ?
N2 Fe1 N24 105.59(6) . . ?
N8 Fe1 N24 95.24(6) . . ?
N13 Fe1 N24 94.37(7) . . ?
N18 Fe1 N33 74.10(6) . . ?
N2 Fe1 N33 105.87(6) . . ?
N8 Fe1 N33 95.80(6) . . ?
N13 Fe1 N33 91.75(6) . . ?
N24 Fe1 N33 148.43(6) . . ?
C3 N2 C7 120.49(17) . . ?
C3 N2 Fe1 119.69(14) . . ?
C7 N2 Fe1 119.76(13) . . ?
C19 N18 C23 120.11(16) . . ?
C19 N18 Fe1 119.78(13) . . ?
C23 N18 Fe1 120.08(13) . . ?
C14 N13 N17 105.37(17) . . ?
C14 N13 Fe1 116.85(13) . . ?
N17 N13 Fe1 137.46(13) . . ?
C25 N24 N28 104.86(16) . . ?
C25 N24 Fe1 115.76(13) . . ?
N28 N24 Fe1 139.34(12) . . ?
N12 N8 C9 105.55(17) . . ?
N12 N8 Fe1 138.48(14) . . ?
C9 N8 Fe1 115.91(14) . . ?
C29 N33 N32 105.07(16) . . ?
C29 N33 Fe1 115.21(13) . . ?
N32 N33 Fe1 139.71(12) . . ?
C31 N32 N33 111.55(17) . . ?
C27 N28 N24 111.84(17) . . ?
C16 N17 N13 111.59(19) . . ?
N8 N12 C11 111.1(2) . . ?
N13 C14 C15 110.08(19) . . ?
N13 C14 C7 116.16(18) . . ?
C15 C14 C7 133.8(2) . . ?
N24 C25 C26 110.78(18) . . ?
N24 C25 C19 116.93(18) . . ?
C26 C25 C19 132.28(18) . . ?
N33 C29 C30 110.53(18) . . ?
N33 C29 C23 117.24(17) . . ?
C30 C29 C23 132.20(18) . . ?
C56 C50 C51 121.34(18) . . ?
C56 C50 C55 121.14(19) . . ?
C51 C50 C55 117.52(18) . . ?
C39 C34 C40 122.07(17) . . ?
C39 C34 C35 116.88(18) . . ?
C40 C34 C35 121.05(19) . . ?
N18 C19 C20 121.26(19) . . ?
N18 C19 C25 113.13(16) . . ?
C20 C19 C25 125.6(2) . . ?
N44 C43 C40 178.8(2) . . ?
C43 C40 C41 116.46(18) . . ?
C43 C40 C34 121.91(19) . . ?
C41 C40 C34 121.55(18) . . ?
N2 C7 C6 120.9(2) . . ?
N2 C7 C14 113.10(16) . . ?
C6 C7 C14 126.0(2) . . ?
C52 C51 C50 121.40(18) . . ?
C36 C37 C45 121.95(18) . . ?
C36 C37 C38 117.30(18) . . ?
C45 C37 C38 120.75(19) . . ?
C54 C53 C61 122.54(18) . . ?
C54 C53 C52 116.97(18) . . ?
C61 C53 C52 120.5(2) . . ?
N18 C23 C22 121.52(19) . . ?
N18 C23 C29 113.32(16) . . ?
C22 C23 C29 125.14(19) . . ?
N2 C3 C4 120.9(2) . . ?
N2 C3 C9 112.97(17) . . ?
C4 C3 C9 126.1(2) . . ?
N8 C9 C10 110.5(2) . . ?
N8 C9 C3 117.17(18) . . ?
C10 C9 C3 132.3(2) . . ?
C50 C56 C59 122.79(19) . . ?
C50 C56 C57 121.0(2) . . ?
C59 C56 C57 115.92(19) . . ?
C39 C38 C37 120.83(19) . . ?
C55 C54 C53 121.94(18) . . ?
C38 C39 C34 122.02(18) . . ?
C46 C45 C48 115.33(19) . . ?
C46 C45 C37 121.0(2) . . ?
C48 C45 C37 123.30(19) . . ?
C54 C55 C50 120.79(19) . . ?
C35 C36 C37 121.61(18) . . ?
C36 C35 C34 121.3(2) . . ?
N60 C59 C56 177.5(3) . . ?
C53 C61 C62 121.03(19) . . ?
C53 C61 C64 122.1(2) . . ?
C62 C61 C64 116.5(2) . . ?
N49 C48 C45 176.8(2) . . ?
C51 C52 C53 121.4(2) . . ?
C21 C22 C23 118.1(2) . . ?
N58 C57 C56 179.0(3) . . ?
N47 C46 C45 179.9(3) . . ?
C5 C6 C7 118.8(2) . . ?
N65 C64 C61 178.0(3) . . ?
C16 C15 C14 104.9(2) . . ?
N32 C31 C30 107.8(2) . . ?
C27 C26 C25 105.0(2) . . ?
C21 C20 C19 118.5(2) . . ?
C31 C30 C29 105.01(19) . . ?
N28 C27 C26 107.5(2) . . ?
C20 C21 C22 120.46(19) . . ?
N42 C41 C40 179.2(3) . . ?
C5 C4 C3 118.6(2) . . ?
C4 C5 C6 120.4(2) . . ?
N63 C62 C61 178.5(3) . . ?
N17 C16 C15 108.1(2) . . ?
C11 C10 C9 104.8(2) . . ?
N66 C67 C68 179.5(3) . . ?
N12 C11 C10 108.1(2) . . ?
N72 C73 C74 178.5(4) . . ?
N69 C70 C71 179.4(4) . . ?

_refine_diff_density_max         0.268
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.036



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN'
_exptl_crystal_preparation       
'Magnetic properties,Dielectric properties, electrical resistivity'
####################################################################### 
# 
# 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_str2_100K
_database_code_depnum_ccdc_archive 'CCDC 2085555'
loop_
_audit_author_name
_audit_author_address
'Okten Ungor'
;Florida State University 
United States of America
;
_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2021-07-05 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         ?
_chemical_formula_sum            'C46 H26 Fe N18'
_chemical_formula_weight         886.70

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.0726(5)
_cell_length_b                   8.4731(3)
_cell_length_c                   28.8012(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.371(3)
_cell_angle_gamma                90
_cell_volume                     4162.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4375
_cell_measurement_theta_min      3.0610
_cell_measurement_theta_max      62.4150

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             1816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.101
_exptl_absorpt_coefficient_mu    3.389
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.44669
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            18522
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.066
_diffrn_reflns_theta_max         65.779
_diffrn_reflns_theta_full        65.779
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.950
_reflns_number_total             6854
_reflns_number_gt                4417
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_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)+(0.0857P)²+2.0286P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6854
_refine_ls_number_parameters     586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1097
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1731
_refine_ls_wR_factor_gt          0.1492
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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
Fe01 Fe 0.51232(4) 0.63995(8) 0.24863(2) 0.0423(2) Uani 1 1 d . . . . .
N002 N 0.62021(19) 0.5264(4) 0.26722(12) 0.0484(9) Uani 1 1 d . . . . .
N003 N 0.52364(18) 0.6626(4) 0.17827(13) 0.0490(9) Uani 1 1 d . . . . .
N004 N 0.40630(19) 0.7468(4) 0.26714(13) 0.0503(9) Uani 1 1 d . . . . .
N005 N 0.51224(19) 0.6184(4) 0.31997(12) 0.0463(9) Uani 1 1 d . . . . .
N006 N 0.5635(2) 0.8621(5) 0.24157(13) 0.0510(9) Uani 1 1 d . . . . .
N007 N 0.6834(2) 0.4671(5) 0.24669(14) 0.0575(11) Uani 1 1 d . . . . .
H007 H 0.6913 0.4743 0.2168 0.069 Uiso 1 1 calc R U . . .
N008 N 0.4572(2) 0.4387(5) 0.21989(14) 0.0563(10) Uani 1 1 d . . . . .
N009 N 0.3456(2) 0.8214(5) 0.24599(15) 0.0641(12) Uani 1 1 d . . . . .
H009 H 0.3390 0.8318 0.2157 0.077 Uiso 1 1 calc R U . . .
N00A N 0.5788(2) 0.9865(5) 0.26946(15) 0.0632(11) Uani 1 1 d . . . . .
H00A H 0.5783 0.9842 0.3000 0.076 Uiso 1 1 calc R U . . .
N00B N 0.7498(2) 0.8623(6) 0.05281(14) 0.0608(11) Uani 1 1 d . . . . .
N00C N 0.6306(2) 0.1528(5) -0.15020(16) 0.0631(11) Uani 1 1 d . . . . .
N00D N 0.7421(2) 0.2974(6) 0.57651(14) 0.0617(11) Uani 1 1 d . . . . .
N00E N 0.7197(2) 0.5062(6) 0.15514(16) 0.0726(12) Uani 1 1 d . . . . .
N00F N 0.5840(2) 0.9742(5) 0.36955(16) 0.0690(12) Uani 1 1 d . . . . .
C00G C 0.4994(2) 0.5462(6) 0.14903(16) 0.0498(12) Uani 1 1 d . . . . .
N00H N 0.5650(2) -0.1590(5) -0.03752(16) 0.0697(12) Uani 1 1 d . . . . .
C00I C 0.6315(2) 0.4890(6) 0.31244(15) 0.0492(11) Uani 1 1 d . . . . .
N00J N 0.5602(2) 1.3062(6) 0.48474(15) 0.0666(12) Uani 1 1 d . . . . .
N00K N 0.4137(2) 0.3172(5) 0.23451(18) 0.0763(14) Uani 1 1 d . . . . .
H00K H 0.4021 0.3008 0.2636 0.092 Uiso 1 1 calc R U . . .
C00L C 0.4535(2) 0.6812(5) 0.34381(16) 0.0496(11) Uani 1 1 d . . . . .
C00M C 0.4608(2) 0.4215(6) 0.17410(17) 0.0509(12) Uani 1 1 d . . . . .
C00N C 0.3942(2) 0.7569(6) 0.31323(16) 0.0507(12) Uani 1 1 d . . . . .
C00O C 0.6456(2) 0.2259(6) -0.03035(16) 0.0489(11) Uani 1 1 d . . . . .
C00P C 0.5712(2) 0.5423(5) 0.34360(16) 0.0487(11) Uani 1 1 d . . . . .
C00Q C 0.5552(2) 0.7978(6) 0.16128(16) 0.0504(12) Uani 1 1 d . . . . .
C00R C 0.5713(2) 0.9135(6) 0.19821(17) 0.0497(11) Uani 1 1 d . . . . .
C00S C 0.6945(2) 0.4573(6) 0.03514(16) 0.0521(12) Uani 1 1 d . . . . .
C00T C 0.6745(2) 0.6549(6) 0.51121(16) 0.0533(12) Uani 1 1 d . . . . .
H00T H 0.6938 0.5555 0.5016 0.064 Uiso 1 1 calc R U . . .
N00U N 0.6727(3) 0.6403(6) 0.67997(16) 0.0742(13) Uani 1 1 d . . . . .
C00V C 0.6726(2) 0.3763(6) -0.04440(17) 0.0502(12) Uani 1 1 d . . . . .
H00V H 0.6748 0.3987 -0.0766 0.060 Uiso 1 1 calc R U . . .
C00W C 0.7214(3) 0.4245(7) 0.58358(16) 0.0523(12) Uani 1 1 d . . . . .
C00X C 0.6525(2) 0.7656(6) 0.47856(17) 0.0507(12) Uani 1 1 d . . . . .
H00X H 0.6567 0.7410 0.4466 0.061 Uiso 1 1 calc R U . . .
C00Y C 0.6955(2) 0.4898(6) -0.01292(16) 0.0494(11) Uani 1 1 d . . . . .
H00Y H 0.7121 0.5903 -0.0234 0.059 Uiso 1 1 calc R U . . .
C00Z C 0.6278(2) 0.1328(6) -0.11070(18) 0.0552(12) Uani 1 1 d . . . . .
C010 C 0.5705(2) 0.5223(6) 0.39089(15) 0.0514(12) Uani 1 1 d . . . . .
H010 H 0.6113 0.4647 0.4067 0.062 Uiso 1 1 calc R U . . .
C011 C 0.6423(2) 0.1981(6) 0.01798(17) 0.0558(12) Uani 1 1 d . . . . .
H011 H 0.6230 0.0996 0.0284 0.067 Uiso 1 1 calc R U . . .
C012 C 0.6688(2) 0.6874(6) 0.55957(16) 0.0503(12) Uani 1 1 d . . . . .
C013 C 0.7374(2) 0.7293(7) 0.05862(16) 0.0521(12) Uani 1 1 d . . . . .
C014 C 0.6659(3) 0.3078(6) 0.05002(17) 0.0546(12) Uani 1 1 d . . . . .
H014 H 0.6635 0.2851 0.0822 0.066 Uiso 1 1 calc R U . . .
C015 C 0.7204(2) 0.5718(6) 0.06890(16) 0.0527(12) Uani 1 1 d . . . . .
C016 C 0.6174(2) 0.9477(6) 0.53953(16) 0.0533(12) Uani 1 1 d . . . . .
H016 H 0.5982 1.0474 0.5490 0.064 Uiso 1 1 calc R U . . .
C017 C 0.5423(3) 0.6943(7) 0.08427(18) 0.0609(14) Uani 1 1 d . . . . .
H017 H 0.5494 0.7051 0.0519 0.073 Uiso 1 1 calc R U . . .
C018 C 0.6385(3) 0.8384(6) 0.57247(17) 0.0562(13) Uani 1 1 d . . . . .
H018 H 0.6331 0.8626 0.6044 0.067 Uiso 1 1 calc R U . . .
C019 C 0.5114(3) 0.5851(6) 0.41504(17) 0.0567(13) Uani 1 1 d . . . . .
H019 H 0.5106 0.5717 0.4478 0.068 Uiso 1 1 calc R U . . .
C01A C 0.5087(2) 0.5572(7) 0.10158(17) 0.0597(13) Uani 1 1 d . . . . .
H01A H 0.4925 0.4738 0.0813 0.072 Uiso 1 1 calc R U . . .
C01B C 0.6236(2) 0.9156(6) 0.49117(17) 0.0518(12) Uani 1 1 d . . . . .
C01C C 0.4524(3) 0.6683(6) 0.39185(15) 0.0542(12) Uani 1 1 d . . . . .
H01C H 0.4117 0.7161 0.4085 0.065 Uiso 1 1 calc R U . . .
C01D C 0.5924(3) 0.9981(6) 0.40909(18) 0.0571(13) Uani 1 1 d . . . . .
C01E C 0.6228(2) 0.1067(6) -0.06308(17) 0.0541(12) Uani 1 1 d . . . . .
C01F C 0.7204(3) 0.5369(6) 0.11642(19) 0.0582(13) Uani 1 1 d . . . . .
C01G C 0.5999(2) 1.0294(6) 0.45759(17) 0.0528(12) Uani 1 1 d . . . . .
C01H C 0.6922(2) 0.5759(6) 0.59386(17) 0.0534(12) Uani 1 1 d . . . . .
C01I C 0.5652(2) 0.8147(6) 0.11451(17) 0.0570(13) Uani 1 1 d . . . . .
H01I H 0.5878 0.9085 0.1029 0.068 Uiso 1 1 calc R U . . .
C01J C 0.5771(3) 1.1821(7) 0.47165(18) 0.0565(13) Uani 1 1 d . . . . .
C01K C 0.6822(3) 0.6105(6) 0.64128(19) 0.0615(14) Uani 1 1 d . . . . .
C01L C 0.7026(3) 0.4082(6) 0.32043(18) 0.0617(14) Uani 1 1 d . . . . .
H01L H 0.7248 0.3706 0.3491 0.074 Uiso 1 1 calc R U . . .
C01M C 0.4184(3) 0.2865(7) 0.1593(2) 0.0726(16) Uani 1 1 d . . . . .
H01M H 0.4111 0.2477 0.1285 0.087 Uiso 1 1 calc R U . . .
C01N C 0.5915(3) -0.0402(7) -0.04848(18) 0.0570(13) Uani 1 1 d . . . . .
C01O C 0.5915(3) 1.0733(7) 0.1985(2) 0.0669(14) Uani 1 1 d . . . . .
H01O H 0.6009 1.1389 0.1726 0.080 Uiso 1 1 calc R U . . .
C01P C 0.7324(3) 0.3963(6) 0.27738(19) 0.0645(14) Uani 1 1 d . . . . .
H01P H 0.7803 0.3460 0.2704 0.077 Uiso 1 1 calc R U . . .
C01Q C 0.3254(3) 0.8392(7) 0.3206(2) 0.0714(16) Uani 1 1 d . . . . .
H01Q H 0.3034 0.8631 0.3495 0.086 Uiso 1 1 calc R U . . .
C01R C 0.5948(3) 1.1139(7) 0.2443(2) 0.0750(16) Uani 1 1 d . . . . .
H01R H 0.6066 1.2159 0.2564 0.090 Uiso 1 1 calc R U . . .
C01S C 0.2962(3) 0.8784(7) 0.2771(2) 0.0771(17) Uani 1 1 d . . . . .
H01S H 0.2494 0.9357 0.2701 0.092 Uiso 1 1 calc R U . . .
C01T C 0.3901(3) 0.2241(7) 0.1987(3) 0.089(2) Uani 1 1 d . . . . .
H01T H 0.3592 0.1313 0.2006 0.107 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
Fe01 N003 2.053(4) . ?
Fe01 N005 2.063(4) . ?
Fe01 N006 2.089(4) . ?
Fe01 N008 2.101(4) . ?
Fe01 N004 2.112(4) . ?
Fe01 N002 2.127(4) . ?
N002 C00I 1.346(5) . ?
N002 N007 1.348(5) . ?
N003 C00G 1.351(6) . ?
N003 C00Q 1.365(6) . ?
N004 N009 1.338(5) . ?
N004 C00N 1.355(5) . ?
N005 C00L 1.349(5) . ?
N005 C00P 1.355(5) . ?
N006 C00R 1.334(6) . ?
N006 N00A 1.344(5) . ?
N007 C01P 1.335(6) . ?
N008 C00M 1.331(6) . ?
N008 N00K 1.348(5) . ?
N009 C01S 1.345(6) . ?
N00A C01R 1.334(7) . ?
N00B C013 1.159(6) . ?
N00C C00Z 1.153(6) . ?
N00D C00W 1.155(6) . ?
N00E C01F 1.146(6) . ?
N00F C01D 1.160(6) . ?
C00G C01A 1.385(6) . ?
C00G C00M 1.453(6) . ?
N00H C01N 1.152(6) . ?
C00I C01L 1.404(6) . ?
C00I C00P 1.464(6) . ?
N00J C01J 1.158(6) . ?
N00K C01T 1.347(7) . ?
C00L C01C 1.389(6) . ?
C00L C00N 1.461(6) . ?
C00M C01M 1.411(7) . ?
C00N C01Q 1.390(6) . ?
C00O C011 1.415(6) . ?
C00O C00V 1.419(6) . ?
C00O C01E 1.425(7) . ?
C00P C010 1.373(6) . ?
C00Q C01I 1.372(6) . ?
C00Q C00R 1.464(7) . ?
C00R C01O 1.397(7) . ?
C00S C00Y 1.412(6) . ?
C00S C014 1.430(7) . ?
C00S C015 1.430(7) . ?
C00T C00X 1.369(6) . ?
C00T C012 1.427(6) . ?
N00U C01K 1.160(6) . ?
C00V C00Y 1.368(6) . ?
C00W C01H 1.411(7) . ?
C00X C01B 1.416(6) . ?
C00Z C01E 1.395(7) . ?
C010 C019 1.358(6) . ?
C011 C014 1.359(7) . ?
C012 C01H 1.412(7) . ?
C012 C018 1.435(6) . ?
C013 C015 1.401(7) . ?
C015 C01F 1.400(7) . ?
C016 C018 1.364(6) . ?
C016 C01B 1.427(6) . ?
C017 C01I 1.388(7) . ?
C017 C01A 1.396(7) . ?
C019 C01C 1.379(6) . ?
C01B C01G 1.413(7) . ?
C01D C01G 1.422(7) . ?
C01E C01N 1.425(7) . ?
C01G C01J 1.415(7) . ?
C01H C01K 1.414(7) . ?
C01L C01P 1.364(7) . ?
C01M C01T 1.358(8) . ?
C01O C01R 1.363(7) . ?
C01Q C01S 1.370(7) . ?

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
N003 Fe01 N005 174.64(13) . . ?
N003 Fe01 N006 76.26(15) . . ?
N005 Fe01 N006 101.22(14) . . ?
N003 Fe01 N008 75.27(15) . . ?
N005 Fe01 N008 107.57(14) . . ?
N006 Fe01 N008 151.08(16) . . ?
N003 Fe01 N004 109.00(14) . . ?
N005 Fe01 N004 75.57(14) . . ?
N006 Fe01 N004 90.28(13) . . ?
N008 Fe01 N004 94.18(14) . . ?
N003 Fe01 N002 100.08(13) . . ?
N005 Fe01 N002 75.25(13) . . ?
N006 Fe01 N002 94.05(13) . . ?
N008 Fe01 N002 95.79(14) . . ?
N004 Fe01 N002 150.79(14) . . ?
C00I N002 N007 104.6(4) . . ?
C00I N002 Fe01 116.0(3) . . ?
N007 N002 Fe01 139.3(3) . . ?
C00G N003 C00Q 120.3(4) . . ?
C00G N003 Fe01 120.5(3) . . ?
C00Q N003 Fe01 119.2(3) . . ?
N009 N004 C00N 105.7(4) . . ?
N009 N004 Fe01 138.0(3) . . ?
C00N N004 Fe01 116.2(3) . . ?
C00L N005 C00P 119.0(4) . . ?
C00L N005 Fe01 120.2(3) . . ?
C00P N005 Fe01 120.8(3) . . ?
C00R N006 N00A 106.2(4) . . ?
C00R N006 Fe01 116.3(3) . . ?
N00A N006 Fe01 136.0(3) . . ?
C01P N007 N002 111.6(4) . . ?
C00M N008 N00K 105.9(4) . . ?
C00M N008 Fe01 116.2(3) . . ?
N00K N008 Fe01 137.8(4) . . ?
N004 N009 C01S 111.2(4) . . ?
C01R N00A N006 110.5(5) . . ?
N003 C00G C01A 121.4(5) . . ?
N003 C00G C00M 110.8(4) . . ?
C01A C00G C00M 127.7(5) . . ?
N002 C00I C01L 111.2(4) . . ?
N002 C00I C00P 116.4(4) . . ?
C01L C00I C00P 132.4(4) . . ?
C01T N00K N008 111.0(5) . . ?
N005 C00L C01C 121.1(4) . . ?
N005 C00L C00N 112.2(4) . . ?
C01C C00L C00N 126.7(4) . . ?
N008 C00M C01M 110.1(4) . . ?
N008 C00M C00G 117.0(4) . . ?
C01M C00M C00G 132.6(5) . . ?
N004 C00N C01Q 110.2(4) . . ?
N004 C00N C00L 115.7(4) . . ?
C01Q C00N C00L 134.1(4) . . ?
C011 C00O C00V 117.2(5) . . ?
C011 C00O C01E 120.8(5) . . ?
C00V C00O C01E 122.1(4) . . ?
N005 C00P C010 121.3(4) . . ?
N005 C00P C00I 111.4(4) . . ?
C010 C00P C00I 127.2(4) . . ?
N003 C00Q C01I 120.5(5) . . ?
N003 C00Q C00R 111.5(4) . . ?
C01I C00Q C00R 128.0(5) . . ?
N006 C00R C01O 110.2(5) . . ?
N006 C00R C00Q 116.0(4) . . ?
C01O C00R C00Q 133.8(5) . . ?
C00Y C00S C014 119.0(5) . . ?
C00Y C00S C015 121.2(5) . . ?
C014 C00S C015 119.8(4) . . ?
C00X C00T C012 120.7(5) . . ?
C00Y C00V C00O 122.0(4) . . ?
N00D C00W C01H 176.4(5) . . ?
C00T C00X C01B 121.8(5) . . ?
C00V C00Y C00S 119.8(5) . . ?
N00C C00Z C01E 178.7(5) . . ?
C019 C010 C00P 119.8(5) . . ?
C014 C011 C00O 122.1(5) . . ?
C01H C012 C00T 121.7(5) . . ?
C01H C012 C018 120.7(4) . . ?
C00T C012 C018 117.7(4) . . ?
N00B C013 C015 175.7(5) . . ?
C011 C014 C00S 119.9(5) . . ?
C01F C015 C013 114.6(5) . . ?
C01F C015 C00S 120.6(5) . . ?
C013 C015 C00S 124.3(4) . . ?
C018 C016 C01B 121.4(5) . . ?
C01I C017 C01A 119.8(5) . . ?
C016 C018 C012 120.9(5) . . ?
C010 C019 C01C 119.7(4) . . ?
C00G C01A C017 118.3(5) . . ?
C01G C01B C00X 122.0(4) . . ?
C01G C01B C016 120.4(5) . . ?
C00X C01B C016 117.5(5) . . ?
C019 C01C C00L 118.9(4) . . ?
N00F C01D C01G 177.9(5) . . ?
C00Z C01E C01N 117.9(5) . . ?
C00Z C01E C00O 120.8(5) . . ?
C01N C01E C00O 121.3(5) . . ?
N00E C01F C015 178.9(6) . . ?
C01B C01G C01J 120.2(4) . . ?
C01B C01G C01D 123.8(5) . . ?
C01J C01G C01D 115.9(5) . . ?
C00W C01H C012 123.6(4) . . ?
C00W C01H C01K 116.7(5) . . ?
C012 C01H C01K 119.6(5) . . ?
C00Q C01I C017 119.7(5) . . ?
N00J C01J C01G 177.3(6) . . ?
N00U C01K C01H 178.8(6) . . ?
C01P C01L C00I 103.9(4) . . ?
C01T C01M C00M 105.0(5) . . ?
N00H C01N C01E 178.5(6) . . ?
C01R C01O C00R 104.5(5) . . ?
N007 C01P C01L 108.7(4) . . ?
C01S C01Q C00N 105.0(5) . . ?
N00A C01R C01O 108.6(5) . . ?
N009 C01S C01Q 107.9(4) . . ?
N00K C01T C01M 107.9(5) . . ?

_refine_diff_density_max         0.476
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.066



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN'
_exptl_crystal_preparation       
'Magnetic properties,Dielectric properties, electrical resistivity'
####################################################################### 
# 
# 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_str2_3MeCN_90K
_database_code_depnum_ccdc_archive 'CCDC 2085554'
loop_
_audit_author_name
_audit_author_address
'Okten Ungor'
;Florida State University 
United States of America
;
_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2021-07-05 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         ?
_chemical_formula_sum            'C52 H35 Fe N21'
_chemical_formula_weight         1009.86

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.0547(2)
_cell_length_b                   8.30180(10)
_cell_length_c                   33.6093(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.1940(10)
_cell_angle_gamma                90
_cell_volume                     4904.60(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    17902
_cell_measurement_theta_min      2.5630
_cell_measurement_theta_max      75.1800

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.963
_shelx_estimated_absorpt_T_min   0.356
_shelx_estimated_absorpt_T_max   0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67152
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.108a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            33452
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.568
_diffrn_reflns_theta_max         75.602
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9789
_reflns_number_gt                8871
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.108a (Rigaku OD, 2021)'
_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)+(0.0426P)²+3.2559P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9789
_refine_ls_number_parameters     670
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.0995
_refine_ls_wR_factor_gt          0.0971
_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 0.51473(2) 0.62375(3) 0.21710(2) 0.01803(8) Uani 1 1 d . . . . .
N2 N 0.49937(8) 0.58825(17) 0.27573(4) 0.0211(3) Uani 1 1 d . . . . .
N24 N 0.56289(9) 0.85562(19) 0.22325(5) 0.0256(3) Uani 1 1 d . . . . .
N8 N 0.40327(9) 0.71132(18) 0.21484(4) 0.0255(3) Uani 1 1 d . . . . .
N28 N 0.58036(9) 0.9677(2) 0.25275(5) 0.0305(4) Uani 1 1 d . . . . .
H28 H 0.5769 0.9531 0.2782 0.037 Uiso 1 1 calc R U . . .
N44 N 0.62419(9) 0.1779(2) -0.10816(5) 0.0299(4) Uani 1 1 d . . . . .
N13 N 0.61862(8) 0.51694(18) 0.24970(5) 0.0233(3) Uani 1 1 d . . . . .
N18 N 0.53534(8) 0.67680(19) 0.15990(5) 0.0263(3) Uani 1 1 d . . . . .
N17 N 0.68559(9) 0.4661(2) 0.24296(5) 0.0328(4) Uani 1 1 d . . . . .
H17 H 0.6983 0.4722 0.2193 0.039 Uiso 1 1 calc R U . . .
N12 N 0.34559(10) 0.7854(2) 0.18846(5) 0.0363(4) Uani 1 1 d . . . . .
H12 H 0.3459 0.8077 0.1629 0.044 Uiso 1 1 calc R U . . .
N60 N 0.58016(10) 0.9374(2) 0.33773(5) 0.0348(4) Uani 1 1 d . . . . .
N33 N 0.47717(9) 0.41851(19) 0.18077(6) 0.0348(4) Uani 1 1 d . . . . .
N63 N 0.68962(11) 0.6314(2) 0.61539(5) 0.0363(4) Uani 1 1 d . . . . .
N49 N 0.76186(11) 0.8545(2) 0.08544(6) 0.0376(4) Uani 1 1 d . . . . .
N65 N 0.73834(11) 0.2737(2) 0.53024(5) 0.0373(4) Uani 1 1 d . . . . .
N58 N 0.54740(11) 1.2890(2) 0.42980(5) 0.0386(4) Uani 1 1 d . . . . .
C25 C 0.57637(10) 0.9246(2) 0.18936(6) 0.0252(4) Uani 1 1 d . . . . .
N42 N 0.56835(12) -0.1626(2) -0.01973(6) 0.0454(5) Uani 1 1 d . . . . .
C7 C 0.55536(10) 0.5234(2) 0.30481(5) 0.0222(4) Uani 1 1 d . . . . .
C9 C 0.37931(10) 0.7005(2) 0.24984(5) 0.0247(4) Uani 1 1 d . . . . .
C50 C 0.62583(10) 0.9015(2) 0.44574(5) 0.0235(4) Uani 1 1 d . . . . .
C14 C 0.62304(10) 0.4860(2) 0.28949(5) 0.0237(4) Uani 1 1 d . . . . .
C3 C 0.43260(10) 0.6278(2) 0.28467(5) 0.0230(4) Uani 1 1 d . . . . .
C53 C 0.67598(10) 0.6775(2) 0.51012(5) 0.0231(4) Uani 1 1 d . . . . .
C61 C 0.69963(10) 0.5649(2) 0.54196(5) 0.0247(4) Uani 1 1 d . . . . .
C19 C 0.56264(10) 0.8230(2) 0.15297(6) 0.0251(4) Uani 1 1 d . . . . .
C6 C 0.54613(11) 0.4941(2) 0.34396(5) 0.0265(4) Uani 1 1 d . . . . .
H6 H 0.5862 0.4488 0.3642 0.032 Uiso 1 1 calc R U . . .
C43 C 0.62427(10) 0.1483(2) -0.07461(6) 0.0280(4) Uani 1 1 d . . . . .
C59 C 0.58979(11) 0.9713(2) 0.37201(6) 0.0282(4) Uani 1 1 d . . . . .
N32 N 0.44240(10) 0.2774(2) 0.18412(8) 0.0551(6) Uani 1 1 d . . . . .
H32 H 0.4294 0.2433 0.2064 0.066 Uiso 1 1 calc R U . . .
C55 C 0.62492(10) 0.9401(2) 0.48692(5) 0.0248(4) Uani 1 1 d . . . . .
H55 H 0.6075 1.0432 0.4930 0.030 Uiso 1 1 calc R U . . .
C51 C 0.65313(10) 0.7464(2) 0.43813(5) 0.0242(4) Uani 1 1 d . . . . .
H51 H 0.6544 0.7170 0.4110 0.029 Uiso 1 1 calc R U . . .
C54 C 0.64835(10) 0.8327(2) 0.51771(5) 0.0245(4) Uani 1 1 d . . . . .
H54 H 0.6463 0.8616 0.5448 0.029 Uiso 1 1 calc R U . . .
N47 N 0.72832(12) 0.4847(2) 0.16900(6) 0.0455(5) Uani 1 1 d . . . . .
C52 C 0.67755(10) 0.6389(2) 0.46911(5) 0.0241(4) Uani 1 1 d . . . . .
H52 H 0.6959 0.5365 0.4631 0.029 Uiso 1 1 calc R U . . .
C64 C 0.72229(11) 0.4053(2) 0.53512(6) 0.0274(4) Uani 1 1 d . . . . .
C56 C 0.59885(10) 1.0124(2) 0.41385(5) 0.0258(4) Uani 1 1 d . . . . .
C34 C 0.64720(10) 0.2264(2) -0.00168(6) 0.0274(4) Uani 1 1 d . . . . .
C48 C 0.74688(11) 0.7214(2) 0.08860(6) 0.0303(4) Uani 1 1 d . . . . .
C62 C 0.69475(11) 0.6006(2) 0.58269(6) 0.0274(4) Uani 1 1 d . . . . .
C5 C 0.47682(11) 0.5326(2) 0.35280(6) 0.0297(4) Uani 1 1 d . . . . .
H5 H 0.4688 0.5119 0.3793 0.036 Uiso 1 1 calc R U . . .
C38 C 0.69714(10) 0.4903(2) 0.02150(6) 0.0277(4) Uani 1 1 d . . . . .
H38 H 0.7132 0.5945 0.0153 0.033 Uiso 1 1 calc R U . . .
C37 C 0.69920(10) 0.4493(2) 0.06275(6) 0.0274(4) Uani 1 1 d . . . . .
C45 C 0.72666(11) 0.5597(2) 0.09484(6) 0.0293(4) Uani 1 1 d . . . . .
C35 C 0.64676(11) 0.1873(3) 0.03954(6) 0.0307(4) Uani 1 1 d . . . . .
H35 H 0.6285 0.0849 0.0456 0.037 Uiso 1 1 calc R U . . .
C39 C 0.67247(10) 0.3829(2) -0.00937(6) 0.0277(4) Uani 1 1 d . . . . .
H39 H 0.6722 0.4134 -0.0366 0.033 Uiso 1 1 calc R U . . .
C57 C 0.57052(11) 1.1654(2) 0.42214(6) 0.0290(4) Uani 1 1 d . . . . .
C4 C 0.41926(11) 0.6009(2) 0.32323(6) 0.0286(4) Uani 1 1 d . . . . .
H4 H 0.3719 0.6285 0.3292 0.034 Uiso 1 1 calc R U . . .
C36 C 0.67200(11) 0.2936(2) 0.07037(6) 0.0306(4) Uani 1 1 d . . . . .
H36 H 0.6715 0.2637 0.0976 0.037 Uiso 1 1 calc R U . . .
C40 C 0.62310(11) 0.1130(2) -0.03356(6) 0.0290(4) Uani 1 1 d . . . . .
C29 C 0.48576(11) 0.4222(3) 0.14195(7) 0.0368(5) Uani 1 1 d . . . . .
N66 N 0.25349(11) 0.2461(3) 0.16541(7) 0.0554(6) Uani 1 1 d . . . . .
C23 C 0.51816(11) 0.5685(3) 0.12938(6) 0.0322(4) Uani 1 1 d . . . . .
C20 C 0.57486(11) 0.8628(3) 0.11495(6) 0.0334(4) Uani 1 1 d . . . . .
H20 H 0.5945 0.9657 0.1104 0.040 Uiso 1 1 calc R U . . .
C46 C 0.72786(12) 0.5192(2) 0.13588(6) 0.0331(4) Uani 1 1 d . . . . .
N69 N 0.41111(11) -0.1183(3) 0.41591(7) 0.0493(5) Uani 1 1 d . . . . .
C70 C 0.43621(11) -0.2187(3) 0.43790(7) 0.0347(5) Uani 1 1 d . . . . .
C26 C 0.60245(11) 1.0829(2) 0.19786(6) 0.0330(4) Uani 1 1 d . . . . .
H26 H 0.6162 1.1584 0.1796 0.040 Uiso 1 1 calc R U . . .
C16 C 0.73036(11) 0.4048(3) 0.27709(7) 0.0391(5) Uani 1 1 d . . . . .
H16 H 0.7798 0.3611 0.2794 0.047 Uiso 1 1 calc R U . . .
C10 C 0.30679(11) 0.7674(3) 0.24539(7) 0.0353(5) Uani 1 1 d . . . . .
H10 H 0.2773 0.7739 0.2654 0.042 Uiso 1 1 calc R U . . .
C27 C 0.60375(12) 1.1043(2) 0.23840(7) 0.0357(5) Uani 1 1 d . . . . .
H27 H 0.6187 1.1998 0.2537 0.043 Uiso 1 1 calc R U . . .
C41 C 0.59321(12) -0.0398(3) -0.02603(6) 0.0344(4) Uani 1 1 d . . . . .
C15 C 0.69281(11) 0.4158(3) 0.30781(6) 0.0342(5) Uani 1 1 d . . . . .
H15 H 0.7102 0.3832 0.3355 0.041 Uiso 1 1 calc R U . . .
C68 C 0.27197(12) 0.4680(3) 0.11412(7) 0.0356(5) Uani 1 1 d . . . . .
H68A H 0.2584 0.4250 0.0862 0.053 Uiso 1 1 calc R U . . .
H68B H 0.3254 0.5018 0.1205 0.053 Uiso 1 1 calc R U . . .
H68C H 0.2395 0.5606 0.1163 0.053 Uiso 1 1 calc R U . . .
C67 C 0.26103(12) 0.3438(3) 0.14276(7) 0.0377(5) Uani 1 1 d . . . . .
N72 N 0.42184(14) 0.2011(3) 0.26416(9) 0.0665(7) Uani 1 1 d . . . . .
C71 C 0.46894(12) -0.3467(3) 0.46615(7) 0.0352(5) Uani 1 1 d . . . . .
H71A H 0.4497 -0.4511 0.4546 0.053 Uiso 1 1 calc R U . . .
H71B H 0.4546 -0.3306 0.4923 0.053 Uiso 1 1 calc R U . . .
H71C H 0.5245 -0.3445 0.4705 0.053 Uiso 1 1 calc R U . . .
C22 C 0.52933(12) 0.6020(3) 0.09054(6) 0.0398(5) Uani 1 1 d . . . . .
H22 H 0.5174 0.5242 0.0693 0.048 Uiso 1 1 calc R U . . .
C21 C 0.55819(12) 0.7510(3) 0.08365(6) 0.0390(5) Uani 1 1 d . . . . .
H21 H 0.5666 0.7766 0.0575 0.047 Uiso 1 1 calc R U . . .
C11 C 0.28757(13) 0.8210(3) 0.20608(7) 0.0412(5) Uani 1 1 d . . . . .
H11 H 0.2416 0.8740 0.1934 0.049 Uiso 1 1 calc R U . . .
C73 C 0.40916(13) 0.1497(3) 0.29327(10) 0.0493(6) Uani 1 1 d . . . . .
C31 C 0.43025(14) 0.1951(3) 0.14827(12) 0.0703(10) Uani 1 1 d . . . . .
H31 H 0.4068 0.0923 0.1434 0.084 Uiso 1 1 calc R U . . .
C30 C 0.45691(14) 0.2829(3) 0.12073(10) 0.0598(8) Uani 1 1 d . . . . .
H30 H 0.4562 0.2560 0.0932 0.072 Uiso 1 1 calc R U . . .
C74 C 0.39231(15) 0.0826(3) 0.33016(9) 0.0559(7) Uani 1 1 d . . . . .
H74A H 0.3402 0.0408 0.3240 0.084 Uiso 1 1 calc R U . . .
H74B H 0.3974 0.1669 0.3510 0.084 Uiso 1 1 calc R U . . .
H74C H 0.4280 -0.0050 0.3403 0.084 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 N2 2.0725(14) . ?
Fe1 N18 2.0869(16) . ?
Fe1 N24 2.1029(16) . ?
Fe1 N33 2.1157(17) . ?
Fe1 N8 2.1246(16) . ?
Fe1 N13 2.1369(15) . ?
N2 C7 1.347(2) . ?
N2 C3 1.348(2) . ?
N24 N28 1.344(2) . ?
N24 C25 1.346(2) . ?
N8 C9 1.346(2) . ?
N8 N12 1.352(2) . ?
N28 C27 1.338(3) . ?
N44 C43 1.153(3) . ?
N13 C14 1.346(2) . ?
N13 N17 1.348(2) . ?
N18 C23 1.346(2) . ?
N18 C19 1.350(3) . ?
N17 C16 1.343(3) . ?
N12 C11 1.348(3) . ?
N60 C59 1.160(2) . ?
N33 N32 1.346(2) . ?
N33 C29 1.349(3) . ?
N63 C62 1.152(3) . ?
N49 C48 1.148(3) . ?
N65 C64 1.152(3) . ?
N58 C57 1.158(3) . ?
C25 C26 1.403(3) . ?
C25 C19 1.460(3) . ?
N42 C41 1.153(3) . ?
C7 C6 1.385(2) . ?
C7 C14 1.464(2) . ?
C9 C10 1.398(3) . ?
C9 C3 1.465(2) . ?
C50 C56 1.413(3) . ?
C50 C51 1.423(3) . ?
C50 C55 1.425(2) . ?
C14 C15 1.397(3) . ?
C3 C4 1.390(3) . ?
C53 C61 1.411(3) . ?
C53 C52 1.422(2) . ?
C53 C54 1.426(3) . ?
C61 C64 1.421(3) . ?
C61 C62 1.423(3) . ?
C19 C20 1.386(3) . ?
C6 C5 1.388(3) . ?
C43 C40 1.415(3) . ?
C59 C56 1.420(3) . ?
N32 C31 1.359(4) . ?
C55 C54 1.358(3) . ?
C51 C52 1.366(3) . ?
N47 C46 1.148(3) . ?
C56 C57 1.421(3) . ?
C34 C40 1.418(3) . ?
C34 C39 1.420(3) . ?
C34 C35 1.425(3) . ?
C48 C45 1.420(3) . ?
C5 C4 1.385(3) . ?
C38 C39 1.363(3) . ?
C38 C37 1.420(3) . ?
C37 C45 1.416(3) . ?
C37 C36 1.426(3) . ?
C45 C46 1.415(3) . ?
C35 C36 1.359(3) . ?
C40 C41 1.424(3) . ?
C29 C30 1.395(3) . ?
C29 C23 1.453(3) . ?
N66 C67 1.142(3) . ?
C23 C22 1.393(3) . ?
C20 C21 1.384(3) . ?
N69 C70 1.137(3) . ?
C70 C71 1.458(3) . ?
C26 C27 1.369(3) . ?
C16 C15 1.362(3) . ?
C10 C11 1.362(3) . ?
C68 C67 1.454(3) . ?
N72 C73 1.138(4) . ?
C22 C21 1.382(3) . ?
C73 C74 1.453(4) . ?
C31 C30 1.350(5) . ?

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
N2 Fe1 N18 175.21(6) . . ?
N2 Fe1 N24 100.30(6) . . ?
N18 Fe1 N24 74.97(6) . . ?
N2 Fe1 N33 109.84(7) . . ?
N18 Fe1 N33 74.88(7) . . ?
N24 Fe1 N33 149.85(7) . . ?
N2 Fe1 N8 75.61(6) . . ?
N18 Fe1 N8 105.16(6) . . ?
N24 Fe1 N8 93.29(6) . . ?
N33 Fe1 N8 94.52(6) . . ?
N2 Fe1 N13 75.28(6) . . ?
N18 Fe1 N13 103.86(6) . . ?
N24 Fe1 N13 91.98(6) . . ?
N33 Fe1 N13 95.16(6) . . ?
N8 Fe1 N13 150.89(6) . . ?
C7 N2 C3 119.78(15) . . ?
C7 N2 Fe1 120.36(12) . . ?
C3 N2 Fe1 119.85(12) . . ?
N28 N24 C25 105.82(16) . . ?
N28 N24 Fe1 136.75(13) . . ?
C25 N24 Fe1 117.20(12) . . ?
C9 N8 N12 104.49(16) . . ?
C9 N8 Fe1 115.91(12) . . ?
N12 N8 Fe1 139.53(13) . . ?
C27 N28 N24 111.17(16) . . ?
C14 N13 N17 104.78(15) . . ?
C14 N13 Fe1 115.75(11) . . ?
N17 N13 Fe1 139.47(13) . . ?
C23 N18 C19 119.90(17) . . ?
C23 N18 Fe1 120.19(14) . . ?
C19 N18 Fe1 119.84(12) . . ?
C16 N17 N13 111.30(16) . . ?
C11 N12 N8 111.78(17) . . ?
N32 N33 C29 105.03(19) . . ?
N32 N33 Fe1 138.32(17) . . ?
C29 N33 Fe1 116.60(13) . . ?
N24 C25 C26 110.08(17) . . ?
N24 C25 C19 115.72(17) . . ?
C26 C25 C19 134.19(18) . . ?
N2 C7 C6 121.76(16) . . ?
N2 C7 C14 112.20(15) . . ?
C6 C7 C14 126.02(16) . . ?
N8 C9 C10 111.12(17) . . ?
N8 C9 C3 116.24(16) . . ?
C10 C9 C3 132.62(17) . . ?
C56 C50 C51 121.81(16) . . ?
C56 C50 C55 120.80(17) . . ?
C51 C50 C55 117.37(16) . . ?
N13 C14 C15 111.13(16) . . ?
N13 C14 C7 116.37(15) . . ?
C15 C14 C7 132.43(17) . . ?
N2 C3 C4 121.52(16) . . ?
N2 C3 C9 112.34(15) . . ?
C4 C3 C9 126.14(17) . . ?
C61 C53 C52 121.10(17) . . ?
C61 C53 C54 121.35(16) . . ?
C52 C53 C54 117.54(16) . . ?
C53 C61 C64 122.90(17) . . ?
C53 C61 C62 121.16(17) . . ?
C64 C61 C62 115.65(17) . . ?
N18 C19 C20 121.02(18) . . ?
N18 C19 C25 111.96(16) . . ?
C20 C19 C25 127.02(18) . . ?
C7 C6 C5 118.22(17) . . ?
N44 C43 C40 179.0(2) . . ?
N60 C59 C56 178.0(2) . . ?
N33 N32 C31 110.3(2) . . ?
C54 C55 C50 121.46(17) . . ?
C52 C51 C50 121.27(17) . . ?
C55 C54 C53 121.18(17) . . ?
C51 C52 C53 121.17(17) . . ?
N65 C64 C61 177.3(2) . . ?
C50 C56 C59 122.46(17) . . ?
C50 C56 C57 120.75(16) . . ?
C59 C56 C57 116.35(17) . . ?
C40 C34 C39 121.71(18) . . ?
C40 C34 C35 120.97(18) . . ?
C39 C34 C35 117.32(18) . . ?
N49 C48 C45 176.2(2) . . ?
N63 C62 C61 178.7(2) . . ?
C4 C5 C6 120.40(17) . . ?
C39 C38 C37 121.14(18) . . ?
C45 C37 C38 121.00(18) . . ?
C45 C37 C36 121.66(17) . . ?
C38 C37 C36 117.34(18) . . ?
C46 C45 C37 120.90(18) . . ?
C46 C45 C48 114.93(18) . . ?
C37 C45 C48 123.83(18) . . ?
C36 C35 C34 121.21(19) . . ?
C38 C39 C34 121.52(18) . . ?
N58 C57 C56 178.4(2) . . ?
C5 C4 C3 118.30(17) . . ?
C35 C36 C37 121.43(18) . . ?
C43 C40 C34 121.94(18) . . ?
C43 C40 C41 116.64(18) . . ?
C34 C40 C41 121.36(18) . . ?
N33 C29 C30 111.3(2) . . ?
N33 C29 C23 116.29(17) . . ?
C30 C29 C23 132.3(2) . . ?
N18 C23 C22 121.6(2) . . ?
N18 C23 C29 112.03(18) . . ?
C22 C23 C29 126.38(19) . . ?
C21 C20 C19 119.2(2) . . ?
N47 C46 C45 179.2(2) . . ?
N69 C70 C71 179.6(3) . . ?
C27 C26 C25 104.69(19) . . ?
N17 C16 C15 108.38(18) . . ?
C11 C10 C9 104.98(19) . . ?
N28 C27 C26 108.25(18) . . ?
N42 C41 C40 179.2(3) . . ?
C16 C15 C14 104.41(18) . . ?
N66 C67 C68 179.1(2) . . ?
C21 C22 C23 118.43(19) . . ?
C22 C21 C20 119.9(2) . . ?
N12 C11 C10 107.63(18) . . ?
N72 C73 C74 179.3(3) . . ?
C30 C31 N32 109.0(2) . . ?
C31 C30 C29 104.3(3) . . ?

_refine_diff_density_max         0.625
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.045



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN'
_exptl_crystal_preparation       
'Magnetic properties,Dielectric properties, electrical resistivity'
####################################################################### 
# 
# 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_str3_6MeCN_100K
_database_code_depnum_ccdc_archive 'CCDC 2085559'
loop_
_audit_author_name
_audit_author_address
'Okten Ungor'
;Florida State University 
United States of America
;
_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;

_audit_creation_date             2021-05-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H18 Fe N10, 3.5(C12 H4 N4)'
_chemical_formula_sum            'C64 H32 Fe N24'
_chemical_formula_weight         1192.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3372(5)
_cell_length_b                   19.2020(8)
_cell_length_c                   19.2720(5)
_cell_angle_alpha                68.570(4)
_cell_angle_beta                 81.877(4)
_cell_angle_gamma                83.090(4)
_cell_volume                     3515.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10460
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.5530
_cell_measurement_theta_min      2.4860
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.158
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.43a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.060
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39203
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.133
_diffrn_reflns_theta_min         2.479
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10167
_reflns_number_total             13877
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.43a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         8.154
_refine_diff_density_min         -1.679
_refine_diff_density_rms         0.398
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.192
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         13877
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.2389
_refine_ls_R_factor_gt           0.2189
_refine_ls_restrained_S_all      2.206
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4948
_refine_ls_wR_factor_ref         0.5184
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 N25-N26
 1.35 with sigma of 0.005
 N32-N33
 1.35 with sigma of 0.005
 C27-N26
 1.35 with sigma of 0.005
 C31-N32
 1.35 with sigma of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 N26(H26), N32(H32), C7(H7), C35(H35), C38(H38), C54(H54), C52(H52), C39(H39),
 C6(H6), C36(H36), C3(H3), C67(H67), C4(H4), C55(H55), C68(H68), C51(H51),
 C30(H30), C28(H28), N88(H88), C81(H81), C78(H78), N83(H83), C82(H82), C86(H86),
  C87(H87), C27(H27), C31(H31), C76(H76), C77(H77), C20(H20), C21(H21), C22(H22)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.63453(11) 0.52788(7) 0.73621(6) 0.0292(4) Uani 1 1 d . . . . .
N10 N 0.3654(5) 1.0998(3) 0.5369(3) 0.0200(11) Uani 1 1 d . . . . .
N26 N 0.8753(6) 0.5293(4) 0.6048(3) 0.0348(14) Uiso 1 1 d D . . . .
H26 H 0.8441 0.5103 0.5759 0.042 Uiso 1 1 calc R U . . .
N44 N 0.2079(5) 0.8922(3) 1.1894(3) 0.0194(11) Uani 1 1 d . . . . .
N32 N 0.3721(6) 0.5292(4) 0.8562(4) 0.0390(15) Uiso 1 1 d D . . . .
H32 H 0.3120 0.5098 0.8422 0.047 Uiso 1 1 calc R U . . .
N17 N 0.4906(5) 0.8847(3) 1.0514(3) 0.0205(11) Uani 1 1 d . . . . .
N60 N 0.7849(6) 0.8815(3) 0.9072(3) 0.0240(12) Uani 1 1 d . . . . .
N65 N 0.6485(5) 1.1001(3) 0.3931(3) 0.0206(11) Uani 1 1 d . . . . .
N49 N 0.0847(5) 1.1072(3) 0.6718(3) 0.0186(11) Uani 1 1 d . . . . .
N63 N 0.8386(6) 1.2321(3) 0.4869(3) 0.0236(12) Uani 1 1 d . . . . .
N71 N 0.8806(6) -0.2410(3) 0.6653(3) 0.0263(13) Uani 1 1 d . . . . .
N42 N -0.0031(6) 0.7669(3) 1.1011(3) 0.0263(13) Uani 1 1 d . . . . .
N47 N 0.3044(6) 1.2293(3) 0.7622(3) 0.0249(13) Uani 1 1 d . . . . .
N73 N 1.0730(6) -0.1111(3) 0.7567(3) 0.0257(13) Uani 1 1 d . . . . .
N12 N 0.5699(6) 1.2292(3) 0.6259(3) 0.0269(13) Uani 1 1 d . . . . .
N58 N 0.5946(7) 0.7526(4) 0.8121(3) 0.0324(15) Uani 1 1 d . . . . .
N18 N 0.7401(6) 0.5588(3) 0.7909(3) 0.0238(12) Uani 1 1 d . . . . .
C7 C 0.4986(5) 1.0557(3) 0.7845(3) 0.0133(11) Uani 1 1 d . . . . .
H7 H 0.5441 1.0982 0.7781 0.016 Uiso 1 1 calc R U . . .
C37 C 0.1584(5) 1.0572(3) 0.8594(3) 0.0118(11) Uani 1 1 d . . . . .
C35 C 0.1956(5) 1.0073(3) 0.9908(3) 0.0108(10) Uiso 1 1 d . . . . .
H35 H 0.2291 1.0125 1.0320 0.013 Uiso 1 1 calc R U . . .
C43 C 0.1642(5) 0.8910(3) 1.1369(3) 0.0131(11) Uani 1 1 d . . . . .
C2 C 0.4447(5) 1.0512(3) 0.7217(3) 0.0120(11) Uani 1 1 d . . . . .
C34 C 0.1300(5) 0.9423(3) 1.0026(3) 0.0111(11) Uani 1 1 d . . . . .
C5 C 0.4198(5) 0.9350(3) 0.8637(3) 0.0126(11) Uani 1 1 d . . . . .
C38 C 0.0925(5) 0.9919(3) 0.8709(3) 0.0106(10) Uiso 1 1 d . . . . .
H38 H 0.0596 0.9864 0.8298 0.013 Uiso 1 1 calc R U . . .
N15 N 0.2854(7) 0.7598(4) 0.9560(4) 0.0362(16) Uani 1 1 d . . . . .
C54 C 0.6672(5) 0.9840(3) 0.5884(3) 0.0122(11) Uiso 1 1 d . . . . .
H54 H 0.6329 0.9789 0.5475 0.015 Uiso 1 1 calc R U . . .
C64 C 0.6890(5) 1.1032(3) 0.4442(3) 0.0157(12) Uani 1 1 d . . . . .
C52 C 0.7835(5) 1.0557(3) 0.6396(3) 0.0138(11) Uiso 1 1 d . . . . .
H52 H 0.8268 1.0989 0.6331 0.017 Uiso 1 1 calc R U . . .
C39 C 0.0762(5) 0.9374(3) 0.9400(3) 0.0107(10) Uiso 1 1 d . . . . .
H39 H 0.0287 0.8956 0.9469 0.013 Uiso 1 1 calc R U . . .
C6 C 0.4856(6) 1.0008(3) 0.8523(3) 0.0146(11) Uani 1 1 d . . . . .
H6 H 0.5205 1.0056 0.8932 0.018 Uiso 1 1 calc R U . . .
C36 C 0.2116(5) 1.0623(3) 0.9220(3) 0.0106(10) Uiso 1 1 d . . . . .
H36 H 0.2584 1.1043 0.9155 0.013 Uiso 1 1 calc R U . . .
C45 C 0.1771(5) 1.1124(3) 0.7877(3) 0.0121(11) Uani 1 1 d . . . . .
C3 C 0.3778(6) 0.9860(3) 0.7317(3) 0.0123(11) Uani 1 1 d . . . . .
H3 H 0.3425 0.9816 0.6907 0.015 Uiso 1 1 calc R U . . .
C67 C 1.0627(5) 0.0640(3) 0.4914(3) 0.0151(12) Uani 1 1 d . . . . .
H67 H 1.1066 0.1071 0.4846 0.018 Uiso 1 1 calc R U . . .
C4 C 0.3656(6) 0.9306(3) 0.8007(3) 0.0134(11) Uani 1 1 d . . . . .
H4 H 0.3202 0.8881 0.8073 0.016 Uiso 1 1 calc R U . . .
C55 C 0.6572(5) 0.9276(3) 0.6570(3) 0.0141(11) Uiso 1 1 d . . . . .
H55 H 0.6134 0.8846 0.6634 0.017 Uiso 1 1 calc R U . . .
C61 C 0.7387(6) 1.1080(3) 0.5073(3) 0.0138(11) Uiso 1 1 d . . . . .
C53 C 0.7290(6) 1.0508(3) 0.5778(3) 0.0145(11) Uiso 1 1 d . . . . .
C11 C 0.5200(6) 1.1741(3) 0.6386(3) 0.0153(12) Uani 1 1 d . . . . .
C72 C 1.0333(6) -0.1139(4) 0.7057(4) 0.0185(13) Uani 1 1 d . . . . .
C8 C 0.4572(6) 1.1080(3) 0.6511(3) 0.0134(11) Uani 1 1 d . . . . .
C40 C 0.1127(6) 0.8871(3) 1.0742(3) 0.0136(11) Uani 1 1 d . . . . .
C68 C 1.0545(5) 0.0086(3) 0.5597(3) 0.0129(11) Uiso 1 1 d . . . . .
H68 H 1.0890 0.0144 0.6002 0.016 Uiso 1 1 calc R U . . .
C9 C 0.4062(6) 1.1027(3) 0.5888(3) 0.0135(11) Uani 1 1 d . . . . .
C66 C 0.9932(5) -0.0597(3) 0.5714(3) 0.0139(11) Uani 1 1 d . . . . .
C56 C 0.7005(6) 0.8751(3) 0.7901(3) 0.0154(11) Uiso 1 1 d . . . . .
C16 C 0.4525(6) 0.8828(3) 0.9979(3) 0.0157(12) Uani 1 1 d . . . . .
C48 C 0.1265(5) 1.1091(3) 0.7241(3) 0.0118(11) Uani 1 1 d . . . . .
C51 C 0.7744(6) 0.9990(3) 0.7082(3) 0.0156(11) Uiso 1 1 d . . . . .
H51 H 0.8103 1.0039 0.7488 0.019 Uiso 1 1 calc R U . . .
C69 C 0.9830(6) -0.1165(3) 0.6409(3) 0.0160(12) Uani 1 1 d . . . . .
C46 C 0.2465(6) 1.1768(3) 0.7744(3) 0.0156(12) Uani 1 1 d . . . . .
C59 C 0.7487(6) 0.8787(3) 0.8544(3) 0.0178(12) Uani 1 1 d . . . . .
C50 C 0.7116(6) 0.9322(3) 0.7197(3) 0.0146(11) Uiso 1 1 d . . . . .
C41 C 0.0486(6) 0.8211(3) 1.0881(3) 0.0165(12) Uani 1 1 d . . . . .
C13 C 0.4052(6) 0.8787(3) 0.9343(3) 0.0173(12) Uani 1 1 d . . . . .
C70 C 0.9251(6) -0.1850(3) 0.6534(3) 0.0157(12) Uani 1 1 d . . . . .
C57 C 0.6391(7) 0.8080(4) 0.8016(4) 0.0213(13) Uani 1 1 d . . . . .
C62 C 0.7956(6) 1.1761(3) 0.4963(3) 0.0167(12) Uani 1 1 d . . . . .
N25 N 0.8063(6) 0.5337(3) 0.6704(3) 0.0301(14) Uani 1 1 d D . . . .
C14 C 0.3397(7) 0.8135(4) 0.9458(4) 0.0211(13) Uani 1 1 d . . . . .
N33 N 0.4995(5) 0.5352(4) 0.8208(3) 0.0320(14) Uani 1 1 d D . . . .
N74 N 0.5307(6) 0.5038(4) 0.6759(3) 0.0300(14) Uani 1 1 d . . . . .
N84 N 0.5805(6) 0.6290(3) 0.6714(3) 0.0258(12) Uani 1 1 d . . . . .
C80 C 0.5067(6) 0.6294(4) 0.6164(3) 0.0193(12) Uani 1 1 d . . . . .
C24 C 0.9018(7) 0.5573(4) 0.6991(4) 0.0282(15) Uani 1 1 d . . . . .
C29 C 0.5544(7) 0.5590(4) 0.8693(4) 0.0295(16) Uani 1 1 d . . . . .
C85 C 0.5780(6) 0.3833(4) 0.7477(4) 0.0207(13) Uani 1 1 d . . . . .
C30 C 0.4617(7) 0.5685(4) 0.9234(4) 0.0282(15) Uani 1 1 d . . . . .
H30 H 0.4778 0.5830 0.9634 0.034 Uiso 1 1 calc R U . . .
C28 C 1.0133(7) 0.5699(4) 0.6485(4) 0.0307(17) Uani 1 1 d . . . . .
H28 H 1.0924 0.5859 0.6555 0.037 Uiso 1 1 calc R U . . .
N89 N 0.6516(6) 0.4160(4) 0.7822(3) 0.0312(14) Uani 1 1 d . . . . .
N88 N 0.6982(8) 0.3596(4) 0.8348(4) 0.0447(18) Uani 1 1 d . . . . .
H88 H 0.7487 0.3634 0.8662 0.054 Uiso 1 1 calc R U . . .
C81 C 0.4811(8) 0.6980(5) 0.5710(4) 0.0376(18) Uani 1 1 d . . . . .
H81 H 0.4327 0.7124 0.5289 0.045 Uiso 1 1 calc R U . . .
C78 C 0.4390(8) 0.4146(5) 0.6441(5) 0.0383(18) Uani 1 1 d . . . . .
H78 H 0.4270 0.3635 0.6536 0.046 Uiso 1 1 calc R U . . .
C79 C 0.5110(7) 0.4322(5) 0.6866(4) 0.0335(17) Uani 1 1 d . . . . .
C75 C 0.4750(7) 0.5601(4) 0.6207(4) 0.0317(16) Uani 1 1 d . . . . .
N83 N 0.5940(7) 0.7047(6) 0.6561(5) 0.061(3) Uani 1 1 d . . . . .
H83 H 0.6343 0.7225 0.6827 0.073 Uiso 1 1 calc R U . . .
C82 C 0.5365(8) 0.7458(5) 0.5950(5) 0.0391(19) Uani 1 1 d . . . . .
H82 H 0.5340 0.7989 0.5720 0.047 Uiso 1 1 calc R U . . .
C86 C 0.5864(8) 0.3076(5) 0.7815(5) 0.044(2) Uani 1 1 d . . . . .
H86 H 0.5473 0.2724 0.7683 0.053 Uiso 1 1 calc R U . . .
C87 C 0.6610(8) 0.2928(5) 0.8367(5) 0.040(2) Uani 1 1 d . . . . .
H87 H 0.6843 0.2446 0.8713 0.048 Uiso 1 1 calc R U . . .
C27 C 0.9922(7) 0.5562(5) 0.5895(5) 0.045(2) Uiso 1 1 d D . . . .
H27 H 1.0494 0.5639 0.5446 0.054 Uiso 1 1 calc R U . . .
C31 C 0.3476(10) 0.5546(5) 0.9121(5) 0.050(2) Uiso 1 1 d D . . . .
H31 H 0.2649 0.5613 0.9384 0.060 Uiso 1 1 calc R U . . .
C23 C 0.6914(7) 0.5696(5) 0.8554(4) 0.0363(18) Uani 1 1 d . . . . .
C19 C 0.8694(8) 0.5677(5) 0.7679(5) 0.0399(19) Uani 1 1 d . . . . .
C76 C 0.3985(8) 0.5459(5) 0.5739(5) 0.0401(19) Uani 1 1 d . . . . .
H76 H 0.3593 0.5858 0.5351 0.048 Uiso 1 1 calc R U . . .
C77 C 0.3814(9) 0.4708(6) 0.5859(5) 0.048(2) Uani 1 1 d . . . . .
H77 H 0.3312 0.4586 0.5548 0.057 Uiso 1 1 calc R U . . .
C20 C 0.9502(10) 0.5875(7) 0.8066(6) 0.061(3) Uani 1 1 d . . . . .
H20 H 1.0404 0.5934 0.7894 0.073 Uiso 1 1 calc R U . . .
C21 C 0.8959(10) 0.5987(8) 0.8722(7) 0.078(4) Uani 1 1 d . . . . .
H21 H 0.9498 0.6119 0.9008 0.093 Uiso 1 1 calc R U . . .
C22 C 0.7630(10) 0.5908(7) 0.8964(6) 0.061(3) Uani 1 1 d . . . . .
H22 H 0.7245 0.6001 0.9403 0.073 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 N18 1.896(6) . ?
Fe1 N25 2.020(5) . ?
Fe1 N33 2.026(5) . ?
Fe1 N74 1.892(6) . ?
Fe1 N84 1.951(6) . ?
Fe1 N89 1.999(7) . ?
N10 C9 1.161(8) . ?
N26 H26 0.8800 . ?
N26 N25 1.386(4) . ?
N26 C27 1.323(5) . ?
N44 C43 1.174(8) . ?
N32 H32 0.8800 . ?
N32 N33 1.392(5) . ?
N32 C31 1.320(5) . ?
N17 C16 1.167(8) . ?
N60 C59 1.155(9) . ?
N65 C64 1.146(8) . ?
N49 C48 1.165(8) . ?
N63 C62 1.156(8) . ?
N71 C70 1.153(8) . ?
N42 C41 1.157(8) . ?
N47 C46 1.168(8) . ?
N73 C72 1.139(9) . ?
N12 C11 1.163(8) . ?
N58 C57 1.148(9) . ?
N18 C23 1.351(9) . ?
N18 C19 1.358(9) . ?
C7 H7 0.9500 . ?
C7 C2 1.435(8) . ?
C7 C6 1.348(8) . ?
C37 C38 1.430(7) . ?
C37 C36 1.433(8) . ?
C37 C45 1.405(8) . ?
C35 H35 0.9500 . ?
C35 C34 1.422(7) . ?
C35 C36 1.364(8) . ?
C43 C40 1.415(8) . ?
C2 C3 1.441(7) . ?
C2 C8 1.399(8) . ?
C34 C39 1.433(8) . ?
C34 C40 1.403(7) . ?
C5 C6 1.439(8) . ?
C5 C4 1.438(8) . ?
C5 C13 1.396(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.363(7) . ?
N15 C14 1.173(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.369(8) . ?
C54 C53 1.437(8) . ?
C64 C61 1.421(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.424(8) . ?
C52 C51 1.371(8) . ?
C39 H39 0.9500 . ?
C6 H6 0.9500 . ?
C36 H36 0.9500 . ?
C45 C48 1.423(8) . ?
C45 C46 1.429(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.367(8) . ?
C67 H67 0.9500 . ?
C67 C68 1.356(8) . ?
C67 C66 1.446(8) 2_756 ?
C4 H4 0.9500 . ?
C55 H55 0.9500 . ?
C55 C50 1.436(8) . ?
C61 C53 1.400(8) . ?
C61 C62 1.431(8) . ?
C11 C8 1.422(8) . ?
C72 C69 1.438(9) . ?
C8 C9 1.419(8) . ?
C40 C41 1.422(8) . ?
C68 H68 0.9500 . ?
C68 C66 1.453(8) . ?
C66 C67 1.446(8) 2_756 ?
C66 C69 1.383(8) . ?
C56 C59 1.426(9) . ?
C56 C50 1.398(8) . ?
C56 C57 1.435(8) . ?
C16 C13 1.414(9) . ?
C51 H51 0.9500 . ?
C51 C50 1.439(8) . ?
C69 C70 1.437(8) . ?
C13 C14 1.427(8) . ?
N25 C24 1.389(8) . ?
N33 C29 1.389(9) . ?
N74 C79 1.351(9) . ?
N74 C75 1.347(10) . ?
N84 C80 1.388(8) . ?
N84 N83 1.394(11) . ?
C80 C81 1.307(10) . ?
C80 C75 1.380(9) . ?
C24 C28 1.384(9) . ?
C24 C19 1.402(10) . ?
C29 C30 1.361(9) . ?
C29 C23 1.429(10) . ?
C85 N89 1.405(8) . ?
C85 C79 1.419(11) . ?
C85 C86 1.357(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.304(12) . ?
C28 H28 0.9500 . ?
C28 C27 1.309(11) . ?
N89 N88 1.281(10) . ?
N88 H88 0.8800 . ?
N88 C87 1.368(10) . ?
C81 H81 0.9500 . ?
C81 C82 1.377(12) . ?
C78 H78 0.9500 . ?
C78 C79 1.332(11) . ?
C78 C77 1.388(13) . ?
C75 C76 1.395(11) . ?
N83 H83 0.8800 . ?
N83 C82 1.330(13) . ?
C82 H82 0.9500 . ?
C86 H86 0.9500 . ?
C86 C87 1.329(13) . ?
C87 H87 0.9500 . ?
C27 H27 0.9500 . ?
C31 H31 0.9500 . ?
C23 C22 1.346(12) . ?
C19 C20 1.363(12) . ?
C76 H76 0.9500 . ?
C76 C77 1.404(13) . ?
C77 H77 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.387(13) . ?
C21 H21 0.9500 . ?
C21 C22 1.394(13) . ?
C22 H22 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N18 Fe1 N25 80.3(2) . . ?
N18 Fe1 N33 80.3(2) . . ?
N18 Fe1 N84 95.5(3) . . ?
N18 Fe1 N89 103.6(3) . . ?
N25 Fe1 N33 160.5(2) . . ?
N74 Fe1 N18 175.8(3) . . ?
N74 Fe1 N25 97.9(2) . . ?
N74 Fe1 N33 101.4(2) . . ?
N74 Fe1 N84 80.6(3) . . ?
N74 Fe1 N89 80.3(3) . . ?
N84 Fe1 N25 89.2(2) . . ?
N84 Fe1 N33 91.6(3) . . ?
N84 Fe1 N89 160.9(3) . . ?
N89 Fe1 N25 94.1(2) . . ?
N89 Fe1 N33 91.5(2) . . ?
N25 N26 H26 123.0 . . ?
C27 N26 H26 123.0 . . ?
C27 N26 N25 114.0(6) . . ?
N33 N32 H32 122.3 . . ?
C31 N32 H32 122.3 . . ?
C31 N32 N33 115.5(7) . . ?
C23 N18 Fe1 121.6(5) . . ?
C23 N18 C19 117.8(6) . . ?
C19 N18 Fe1 120.6(5) . . ?
C2 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C6 C7 C2 121.0(5) . . ?
C38 C37 C36 118.1(5) . . ?
C45 C37 C38 120.7(5) . . ?
C45 C37 C36 121.1(5) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C36 C35 C34 121.6(5) . . ?
N44 C43 C40 178.2(6) . . ?
C7 C2 C3 119.0(5) . . ?
C8 C2 C7 121.6(5) . . ?
C8 C2 C3 119.4(5) . . ?
C35 C34 C39 117.9(5) . . ?
C40 C34 C35 120.5(5) . . ?
C40 C34 C39 121.5(5) . . ?
C4 C5 C6 117.8(5) . . ?
C13 C5 C6 120.8(5) . . ?
C13 C5 C4 121.4(5) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 121.1(5) . . ?
C39 C38 H38 119.5 . . ?
C55 C54 H54 119.7 . . ?
C55 C54 C53 120.6(5) . . ?
C53 C54 H54 119.7 . . ?
N65 C64 C61 179.2(7) . . ?
C53 C52 H52 119.5 . . ?
C51 C52 H52 119.5 . . ?
C51 C52 C53 121.0(5) . . ?
C34 C39 H39 119.6 . . ?
C38 C39 C34 120.8(5) . . ?
C38 C39 H39 119.6 . . ?
C7 C6 C5 121.1(5) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C37 C36 H36 119.8 . . ?
C35 C36 C37 120.4(5) . . ?
C35 C36 H36 119.8 . . ?
C37 C45 C48 122.9(5) . . ?
C37 C45 C46 121.6(5) . . ?
C48 C45 C46 115.5(5) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.3(5) . . ?
C4 C3 H3 120.3 . . ?
C68 C67 H67 118.9 . . ?
C68 C67 C66 122.2(5) . 2_756 ?
C66 C67 H67 118.9 2_756 . ?
C5 C4 H4 119.1 . . ?
C3 C4 C5 121.8(5) . . ?
C3 C4 H4 119.1 . . ?
C54 C55 H55 119.3 . . ?
C54 C55 C50 121.3(5) . . ?
C50 C55 H55 119.3 . . ?
C64 C61 C62 116.6(5) . . ?
C53 C61 C64 122.4(5) . . ?
C53 C61 C62 120.9(5) . . ?
C52 C53 C54 118.4(5) . . ?
C61 C53 C54 120.1(5) . . ?
C61 C53 C52 121.5(5) . . ?
N12 C11 C8 177.7(7) . . ?
N73 C72 C69 179.3(7) . . ?
C2 C8 C11 121.7(5) . . ?
C2 C8 C9 121.5(5) . . ?
C9 C8 C11 116.8(5) . . ?
C43 C40 C41 115.2(5) . . ?
C34 C40 C43 122.5(5) . . ?
C34 C40 C41 122.2(5) . . ?
C67 C68 H68 119.7 . . ?
C67 C68 C66 120.6(6) . . ?
C66 C68 H68 119.7 . . ?
N10 C9 C8 178.6(6) . . ?
C67 C66 C68 117.2(5) 2_756 . ?
C69 C66 C67 121.4(5) . 2_756 ?
C69 C66 C68 121.3(5) . . ?
C59 C56 C57 115.6(5) . . ?
C50 C56 C59 123.3(5) . . ?
C50 C56 C57 121.0(6) . . ?
N17 C16 C13 178.5(6) . . ?
N49 C48 C45 179.4(6) . . ?
C52 C51 H51 119.5 . . ?
C52 C51 C50 121.0(6) . . ?
C50 C51 H51 119.5 . . ?
C66 C69 C72 123.6(5) . . ?
C66 C69 C70 122.3(6) . . ?
C70 C69 C72 114.1(5) . . ?
N47 C46 C45 178.6(6) . . ?
N60 C59 C56 178.5(6) . . ?
C55 C50 C51 117.5(5) . . ?
C56 C50 C55 121.6(5) . . ?
C56 C50 C51 120.9(5) . . ?
N42 C41 C40 178.4(7) . . ?
C5 C13 C16 122.8(5) . . ?
C5 C13 C14 120.9(6) . . ?
C16 C13 C14 116.4(5) . . ?
N71 C70 C69 178.0(8) . . ?
N58 C57 C56 177.1(8) . . ?
N63 C62 C61 178.3(7) . . ?
N26 N25 Fe1 148.7(5) . . ?
N26 N25 C24 100.5(5) . . ?
C24 N25 Fe1 110.6(4) . . ?
N15 C14 C13 179.3(7) . . ?
N32 N33 Fe1 150.7(5) . . ?
C29 N33 Fe1 110.7(4) . . ?
C29 N33 N32 98.6(5) . . ?
C79 N74 Fe1 122.0(6) . . ?
C75 N74 Fe1 118.7(5) . . ?
C75 N74 C79 119.3(7) . . ?
C80 N84 Fe1 112.8(4) . . ?
C80 N84 N83 104.0(6) . . ?
N83 N84 Fe1 143.0(6) . . ?
C81 C80 N84 110.7(6) . . ?
C81 C80 C75 133.7(7) . . ?
C75 C80 N84 115.6(6) . . ?
N25 C24 C19 118.1(6) . . ?
C28 C24 N25 109.5(6) . . ?
C28 C24 C19 132.2(7) . . ?
N33 C29 C23 117.9(6) . . ?
C30 C29 N33 110.7(6) . . ?
C30 C29 C23 131.4(7) . . ?
N89 C85 C79 117.6(6) . . ?
C86 C85 N89 110.4(7) . . ?
C86 C85 C79 132.0(7) . . ?
C29 C30 H30 125.1 . . ?
C31 C30 C29 109.7(7) . . ?
C31 C30 H30 125.1 . . ?
C24 C28 H28 125.5 . . ?
C27 C28 C24 108.9(7) . . ?
C27 C28 H28 125.5 . . ?
C85 N89 Fe1 111.1(5) . . ?
N88 N89 Fe1 145.2(6) . . ?
N88 N89 C85 103.5(6) . . ?
N89 N88 H88 123.7 . . ?
N89 N88 C87 112.6(8) . . ?
C87 N88 H88 123.7 . . ?
C80 C81 H81 126.0 . . ?
C80 C81 C82 107.9(8) . . ?
C82 C81 H81 126.0 . . ?
C79 C78 H78 119.9 . . ?
C79 C78 C77 120.2(8) . . ?
C77 C78 H78 119.9 . . ?
N74 C79 C85 109.0(6) . . ?
C78 C79 N74 122.4(8) . . ?
C78 C79 C85 128.5(7) . . ?
N74 C75 C80 112.0(7) . . ?
N74 C75 C76 121.4(7) . . ?
C80 C75 C76 126.6(8) . . ?
N84 N83 H83 125.4 . . ?
C82 N83 N84 109.2(7) . . ?
C82 N83 H83 125.4 . . ?
C81 C82 H82 126.0 . . ?
N83 C82 C81 108.1(8) . . ?
N83 C82 H82 126.0 . . ?
C85 C86 H86 127.2 . . ?
C87 C86 C85 105.6(8) . . ?
C87 C86 H86 127.2 . . ?
N88 C87 H87 126.1 . . ?
C86 C87 N88 107.8(9) . . ?
C86 C87 H87 126.1 . . ?
N26 C27 H27 126.8 . . ?
C28 C27 N26 106.4(7) . . ?
C28 C27 H27 126.8 . . ?
N32 C31 H31 127.6 . . ?
C30 C31 N32 104.9(7) . . ?
C30 C31 H31 127.6 . . ?
N18 C23 C29 109.4(6) . . ?
C22 C23 N18 123.6(7) . . ?
C22 C23 C29 126.9(7) . . ?
N18 C19 C24 110.1(7) . . ?
N18 C19 C20 122.7(8) . . ?
C20 C19 C24 127.1(7) . . ?
C75 C76 H76 121.1 . . ?
C75 C76 C77 117.9(9) . . ?
C77 C76 H76 121.1 . . ?
C78 C77 C76 118.8(8) . . ?
C78 C77 H77 120.6 . . ?
C76 C77 H77 120.6 . . ?
C19 C20 H20 121.2 . . ?
C19 C20 C21 117.6(8) . . ?
C21 C20 H20 121.2 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.7(8) . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 117.5(8) . . ?
C23 C22 H22 121.2 . . ?
C21 C22 H22 121.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 N18 C23 C29 -3.8(10) . . . . ?
Fe1 N18 C23 C22 179.3(8) . . . . ?
Fe1 N18 C19 C24 5.0(10) . . . . ?
Fe1 N18 C19 C20 -177.8(8) . . . . ?
Fe1 N25 C24 C28 -172.6(5) . . . . ?
Fe1 N25 C24 C19 4.2(9) . . . . ?
Fe1 N33 C29 C30 176.1(5) . . . . ?
Fe1 N33 C29 C23 -3.6(9) . . . . ?
Fe1 N74 C79 C85 0.4(8) . . . . ?
Fe1 N74 C79 C78 -179.4(5) . . . . ?
Fe1 N74 C75 C80 1.1(8) . . . . ?
Fe1 N74 C75 C76 179.3(5) . . . . ?
Fe1 N84 C80 C81 -175.3(4) . . . . ?
Fe1 N84 C80 C75 5.3(7) . . . . ?
Fe1 N84 N83 C82 173.2(6) . . . . ?
Fe1 N89 N88 C87 174.9(6) . . . . ?
N26 N25 C24 C28 4.0(8) . . . . ?
N26 N25 C24 C19 -179.2(7) . . . . ?
N32 N33 C29 C30 -2.9(8) . . . . ?
N32 N33 C29 C23 177.4(7) . . . . ?
N18 C23 C22 C21 -2.9(18) . . . . ?
N18 C19 C20 C21 0.0(17) . . . . ?
C7 C2 C3 C4 0.9(8) . . . . ?
C7 C2 C8 C11 -2.2(8) . . . . ?
C7 C2 C8 C9 178.7(5) . . . . ?
C37 C38 C39 C34 -2.9(8) . . . . ?
C35 C34 C39 C38 2.7(8) . . . . ?
C35 C34 C40 C43 -3.2(8) . . . . ?
C35 C34 C40 C41 -179.5(5) . . . . ?
C2 C7 C6 C5 1.3(9) . . . . ?
C2 C3 C4 C5 -1.1(8) . . . . ?
C34 C35 C36 C37 2.1(8) . . . . ?
C38 C37 C36 C35 -2.1(8) . . . . ?
C38 C37 C45 C48 3.6(8) . . . . ?
C38 C37 C45 C46 -177.8(5) . . . . ?
C54 C55 C50 C56 179.3(5) . . . . ?
C54 C55 C50 C51 1.4(8) . . . . ?
C64 C61 C53 C54 0.1(8) . . . . ?
C64 C61 C53 C52 177.8(5) . . . . ?
C52 C51 C50 C55 -0.9(8) . . . . ?
C52 C51 C50 C56 -178.8(5) . . . . ?
C39 C34 C40 C43 -179.6(5) . . . . ?
C39 C34 C40 C41 4.1(8) . . . . ?
C6 C7 C2 C3 -1.1(8) . . . . ?
C6 C7 C2 C8 179.8(5) . . . . ?
C6 C5 C4 C3 1.3(8) . . . . ?
C6 C5 C13 C16 0.3(9) . . . . ?
C6 C5 C13 C14 179.8(6) . . . . ?
C36 C37 C38 C39 2.5(8) . . . . ?
C36 C37 C45 C48 179.6(5) . . . . ?
C36 C37 C45 C46 -1.8(8) . . . . ?
C36 C35 C34 C39 -2.3(8) . . . . ?
C36 C35 C34 C40 -178.9(5) . . . . ?
C45 C37 C38 C39 178.7(5) . . . . ?
C45 C37 C36 C35 -178.2(5) . . . . ?
C3 C2 C8 C11 178.7(5) . . . . ?
C3 C2 C8 C9 -0.4(8) . . . . ?
C67 C68 C66 C67 -2.6(8) . . . 2_756 ?
C67 C68 C66 C69 -179.4(5) . . . . ?
C67 C66 C69 C72 -178.0(5) 2_756 . . . ?
C67 C66 C69 C70 4.5(9) 2_756 . . . ?
C4 C5 C6 C7 -1.4(8) . . . . ?
C4 C5 C13 C16 -177.3(5) . . . . ?
C4 C5 C13 C14 2.2(9) . . . . ?
C55 C54 C53 C52 2.2(8) . . . . ?
C55 C54 C53 C61 180.0(5) . . . . ?
C53 C54 C55 C50 -2.1(8) . . . . ?
C53 C52 C51 C50 1.1(8) . . . . ?
C8 C2 C3 C4 -180.0(5) . . . . ?
C40 C34 C39 C38 179.2(5) . . . . ?
C68 C66 C69 C72 -1.3(9) . . . . ?
C68 C66 C69 C70 -178.7(5) . . . . ?
C66 C67 C68 C66 2.7(9) 2_756 . . . ?
C51 C52 C53 C54 -1.7(8) . . . . ?
C51 C52 C53 C61 -179.4(5) . . . . ?
C59 C56 C50 C55 -177.5(5) . . . . ?
C59 C56 C50 C51 0.3(9) . . . . ?
C13 C5 C6 C7 -179.1(6) . . . . ?
C13 C5 C4 C3 179.0(6) . . . . ?
C57 C56 C50 C55 2.8(9) . . . . ?
C57 C56 C50 C51 -179.3(5) . . . . ?
C62 C61 C53 C54 177.7(5) . . . . ?
C62 C61 C53 C52 -4.6(8) . . . . ?
N25 Fe1 N18 C23 -179.5(7) . . . . ?
N25 Fe1 N18 C19 -2.3(6) . . . . ?
N25 Fe1 N74 C79 93.5(5) . . . . ?
N25 Fe1 N74 C75 -86.5(5) . . . . ?
N25 N26 C27 C28 8.5(10) . . . . ?
N25 C24 C28 C27 0.6(10) . . . . ?
N25 C24 C19 N18 -5.8(11) . . . . ?
N25 C24 C19 C20 177.1(10) . . . . ?
N33 Fe1 N18 C23 1.6(6) . . . . ?
N33 Fe1 N18 C19 178.8(7) . . . . ?
N33 Fe1 N74 C79 -88.8(6) . . . . ?
N33 Fe1 N74 C75 91.2(5) . . . . ?
N33 N32 C31 C30 -8.9(11) . . . . ?
N33 C29 C30 C31 -2.0(10) . . . . ?
N33 C29 C23 N18 4.7(11) . . . . ?
N33 C29 C23 C22 -178.6(10) . . . . ?
N74 C75 C76 C77 -0.2(11) . . . . ?
N84 Fe1 N18 C23 92.3(6) . . . . ?
N84 Fe1 N18 C19 -90.5(6) . . . . ?
N84 Fe1 N74 C79 -178.6(6) . . . . ?
N84 Fe1 N74 C75 1.4(5) . . . . ?
N84 C80 C81 C82 -0.6(8) . . . . ?
N84 C80 C75 N74 -4.2(8) . . . . ?
N84 C80 C75 C76 177.7(7) . . . . ?
N84 N83 C82 C81 1.9(8) . . . . ?
C80 N84 N83 C82 -2.2(7) . . . . ?
C80 C81 C82 N83 -0.9(8) . . . . ?
C80 C75 C76 C77 177.8(7) . . . . ?
C24 C28 C27 N26 -5.3(10) . . . . ?
C24 C19 C20 C21 176.7(11) . . . . ?
C29 C30 C31 N32 6.3(10) . . . . ?
C29 C23 C22 C21 -179.2(11) . . . . ?
C85 N89 N88 C87 0.3(8) . . . . ?
C85 C86 C87 N88 -1.0(8) . . . . ?
C30 C29 C23 N18 -174.9(9) . . . . ?
C30 C29 C23 C22 1.8(17) . . . . ?
C28 C24 C19 N18 170.0(9) . . . . ?
C28 C24 C19 C20 -7.0(17) . . . . ?
N89 Fe1 N18 C23 -87.6(7) . . . . ?
N89 Fe1 N18 C19 89.6(6) . . . . ?
N89 Fe1 N74 C79 0.7(5) . . . . ?
N89 Fe1 N74 C75 -179.3(5) . . . . ?
N89 C85 C79 N74 -1.9(8) . . . . ?
N89 C85 C79 C78 177.9(7) . . . . ?
N89 C85 C86 C87 1.2(8) . . . . ?
N89 N88 C87 C86 0.4(9) . . . . ?
C81 C80 C75 N74 176.6(7) . . . . ?
C81 C80 C75 C76 -1.5(13) . . . . ?
C79 N74 C75 C80 -178.9(6) . . . . ?
C79 N74 C75 C76 -0.7(10) . . . . ?
C79 C85 N89 Fe1 2.5(7) . . . . ?
C79 C85 N89 N88 179.2(6) . . . . ?
C79 C85 C86 C87 -178.9(7) . . . . ?
C79 C78 C77 C76 -1.2(12) . . . . ?
C75 N74 C79 C85 -179.6(6) . . . . ?
C75 N74 C79 C78 0.6(10) . . . . ?
C75 C80 C81 C82 178.7(7) . . . . ?
C75 C76 C77 C78 1.1(12) . . . . ?
N83 N84 C80 C81 1.7(7) . . . . ?
N83 N84 C80 C75 -177.7(6) . . . . ?
C86 C85 N89 Fe1 -177.6(4) . . . . ?
C86 C85 N89 N88 -0.9(7) . . . . ?
C86 C85 C79 N74 178.2(7) . . . . ?
C86 C85 C79 C78 -2.0(12) . . . . ?
C27 N26 N25 Fe1 166.2(8) . . . . ?
C27 N26 N25 C24 -7.7(9) . . . . ?
C31 N32 N33 Fe1 -170.8(9) . . . . ?
C31 N32 N33 C29 7.3(9) . . . . ?
C23 N18 C19 C24 -177.8(7) . . . . ?
C23 N18 C19 C20 -0.6(14) . . . . ?
C23 C29 C30 C31 177.6(9) . . . . ?
C19 N18 C23 C29 179.0(7) . . . . ?
C19 N18 C23 C22 2.1(14) . . . . ?
C19 C24 C28 C27 -175.5(9) . . . . ?
C19 C20 C21 C22 -1(2) . . . . ?
C77 C78 C79 N74 0.3(11) . . . . ?
C77 C78 C79 C85 -179.5(7) . . . . ?
C20 C21 C22 C23 2(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.414 0.500 0.000 1023.2 250.5 '12 C2H3N'

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_str5_250K
_database_code_depnum_ccdc_archive 'CCDC 2085560'
loop_
_audit_author_name
_audit_author_address
'Okten Ungor'
;Florida State University 
United States of America
;
_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2021-07-05 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         ?
_chemical_formula_sum            'C92 H44 Fe N28'
_chemical_formula_weight         1597.40

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                   9.95790(10)
_cell_length_b                   22.3384(2)
_cell_length_c                   23.3617(2)
_cell_angle_alpha                114.8000(10)
_cell_angle_beta                 90.3930(10)
_cell_angle_gamma                97.8690(10)
_cell_volume                     4661.03(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    27959
_cell_measurement_theta_min      2.2230
_cell_measurement_theta_max      71.9700

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.138
_exptl_crystal_F_000             1636
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.073
_exptl_absorpt_coefficient_mu    1.765
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71382
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.100a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            64993
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.205
_diffrn_reflns_theta_max         72.744
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             17886
_reflns_number_gt                14391
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.41.100a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.100a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.100a (Rigaku OD, 2021)'
_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)+(0.0821P)²+0.6759P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00015(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         17886
_refine_ls_number_parameters     1091
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1531
_refine_ls_wR_factor_gt          0.1468
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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 0.51860(3) 0.44708(2) 0.69070(2) 0.02571(9) Uani 1 1 d . . . . .
N25 N 0.44075(18) 0.41676(8) 0.75317(8) 0.0306(4) Uani 1 1 d . . . . .
N42 N 0.35784(17) 0.49002(8) 0.68969(8) 0.0286(4) Uani 1 1 d . . . . .
N35 N 0.58955(17) 0.53690(8) 0.74615(8) 0.0279(4) Uani 1 1 d . . . . .
N10 N 0.56805(17) 0.44721(9) 0.60878(9) 0.0321(4) Uani 1 1 d . . . . .
N49 N 0.26911(18) 0.58413(9) 0.72348(10) 0.0368(4) Uani 1 1 d . . . . .
H49 H 0.2620 0.6262 0.7435 0.044 Uiso 1 1 calc R U . . .
N27 N 0.70390(17) 0.43515(8) 0.71214(8) 0.0297(4) Uani 1 1 d . . . . .
N11 N 0.45407(16) 0.35660(8) 0.63635(8) 0.0291(4) Uani 1 1 d . . . . .
N34 N 0.90005(19) 0.48233(9) 0.76984(9) 0.0367(4) Uani 1 1 d . . . . .
H34 H 0.9624 0.5129 0.7962 0.044 Uiso 1 1 calc R U . . .
N18 N 0.33327(19) 0.33283(9) 0.77149(10) 0.0397(5) Uani 1 1 d . . . . .
H18 H 0.2938 0.2929 0.7646 0.048 Uiso 1 1 calc R U . . .
N60 N 0.2247(2) 0.19084(10) 0.73809(12) 0.0551(6) Uani 1 1 d . . . . .
C36 C 0.7185(2) 0.55244(10) 0.77260(11) 0.0322(5) Uani 1 1 d . . . . .
C66 C -0.2100(2) 0.01703(10) 0.67317(10) 0.0307(4) Uani 1 1 d . . . . .
C17 C 0.3880(2) 0.35193(10) 0.72813(11) 0.0323(5) Uani 1 1 d . . . . .
C41 C 0.3786(2) 0.55585(10) 0.72573(10) 0.0298(4) Uani 1 1 d . . . . .
C43 C 0.2269(2) 0.47516(10) 0.66242(10) 0.0288(4) Uani 1 1 d . . . . .
N74 N -0.3308(2) -0.15513(11) 0.61630(11) 0.0553(6) Uani 1 1 d . . . . .
C24 C 0.4183(2) 0.44100(11) 0.81684(11) 0.0332(5) Uani 1 1 d . . . . .
C72 C -0.2519(2) -0.03983(11) 0.61755(11) 0.0336(5) Uani 1 1 d . . . . .
N3 N 0.5729(2) 0.38814(11) 0.50514(10) 0.0483(5) Uani 1 1 d . . . . .
H3 H 0.5629 0.3543 0.4682 0.058 Uiso 1 1 calc R U . . .
C9 C 0.6251(2) 0.48954(12) 0.58288(11) 0.0375(5) Uani 1 1 d . . . . .
C50 C 0.1141(2) 0.01830(10) 0.68313(11) 0.0341(5) Uani 1 1 d . . . . .
C87 C 0.3246(2) 0.88915(10) 0.95114(12) 0.0360(5) Uani 1 1 d . . . . .
H87 H 0.3201 0.8450 0.9464 0.043 Uiso 1 1 calc R U . . .
C26 C 0.7787(2) 0.49174(10) 0.75258(10) 0.0313(5) Uani 1 1 d . . . . .
N76 N -0.2696(2) -0.04165(11) 0.50693(11) 0.0531(6) Uani 1 1 d . . . . .
C56 C 0.1563(2) 0.07599(11) 0.73910(12) 0.0362(5) Uani 1 1 d . . . . .
C82 C 0.3106(2) 0.90113(10) 0.89640(11) 0.0337(5) Uani 1 1 d . . . . .
C54 C 0.0652(2) -0.03570(11) 0.56967(12) 0.0353(5) Uani 1 1 d . . . . .
H54 H 0.0621 -0.0331 0.5306 0.042 Uiso 1 1 calc R U . . .
N65 N -0.0362(3) -0.15159(11) 0.40875(12) 0.0582(6) Uani 1 1 d . . . . .
C88 C 0.2852(2) 0.84812(10) 0.83478(12) 0.0371(5) Uani 1 1 d . . . . .
C86 C 0.3444(2) 0.94016(10) 1.01032(12) 0.0367(5) Uani 1 1 d . . . . .
H86 H 0.3533 0.9307 1.0456 0.044 Uiso 1 1 calc R U . . .
C12 C 0.4714(2) 0.33304(11) 0.57382(11) 0.0359(5) Uani 1 1 d . . . . .
C53 C 0.0260(2) -0.09867(11) 0.57188(12) 0.0363(5) Uani 1 1 d . . . . .
N92 N 0.2751(2) 0.72433(10) 0.80869(12) 0.0558(6) Uani 1 1 d . . . . .
C33 C 0.9075(2) 0.41505(11) 0.73796(11) 0.0353(5) Uani 1 1 d . . . . .
C71 C -0.1714(2) 0.08086(11) 0.67209(11) 0.0340(5) Uani 1 1 d . . . . .
H71 H -0.1738 0.0845 0.6334 0.041 Uiso 1 1 calc R U . . .
C28 C 0.7836(2) 0.38573(10) 0.70173(10) 0.0308(4) Uani 1 1 d . . . . .
C68 C -0.1674(2) 0.06819(11) 0.78699(11) 0.0379(5) Uani 1 1 d . . . . .
H68 H -0.1665 0.0646 0.8256 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3952(2) 0.31458(10) 0.66060(11) 0.0345(5) Uani 1 1 d . . . . .
C51 C 0.0770(2) -0.04497(11) 0.68533(12) 0.0375(5) Uani 1 1 d . . . . .
H51 H 0.0821 -0.0477 0.7243 0.045 Uiso 1 1 calc R U . . .
C48 C 0.1700(2) 0.53409(11) 0.68348(11) 0.0356(5) Uani 1 1 d . . . . .
C75 C -0.2601(2) -0.03890(11) 0.55708(12) 0.0373(5) Uani 1 1 d . . . . .
C84 C 0.3365(2) 1.01940(10) 0.96413(12) 0.0374(5) Uani 1 1 d . . . . .
H84 H 0.3402 1.0634 0.9686 0.045 Uiso 1 1 calc R U . . .
C67 C -0.2059(2) 0.01320(11) 0.73267(11) 0.0351(5) Uani 1 1 d . . . . .
H67 H -0.2304 -0.0283 0.7340 0.042 Uiso 1 1 calc R U . . .
C59 C 0.1940(2) 0.13972(11) 0.73846(12) 0.0409(5) Uani 1 1 d . . . . .
C93 C 0.3709(2) 1.06056(11) 1.08034(12) 0.0392(5) Uani 1 1 d . . . . .
C85 C 0.3518(2) 1.00781(10) 1.01909(12) 0.0346(5) Uani 1 1 d . . . . .
C83 C 0.3168(2) 0.96850(10) 0.90545(12) 0.0369(5) Uani 1 1 d . . . . .
H83 H 0.3070 0.9779 0.8702 0.044 Uiso 1 1 calc R U . . .
C64 C -0.0277(3) -0.15430(12) 0.45644(13) 0.0445(6) Uani 1 1 d . . . . .
C45 C 0.0233(2) 0.41560(12) 0.60010(12) 0.0434(6) Uani 1 1 d . . . . .
H45 H -0.0289 0.3756 0.5714 0.052 Uiso 1 1 calc R U . . .
C91 C 0.2794(2) 0.78024(11) 0.82219(12) 0.0399(5) Uani 1 1 d . . . . .
C29 C 0.7592(2) 0.31700(11) 0.66361(12) 0.0400(5) Uani 1 1 d . . . . .
H29 H 0.6771 0.2964 0.6388 0.048 Uiso 1 1 calc R U . . .
C19 C 0.3512(2) 0.38832(11) 0.82910(12) 0.0390(5) Uani 1 1 d . . . . .
C61 C -0.0185(2) -0.15630(11) 0.51623(12) 0.0401(5) Uani 1 1 d . . . . .
C73 C -0.2946(2) -0.10368(11) 0.61730(11) 0.0381(5) Uani 1 1 d . . . . .
C52 C 0.0349(2) -0.10074(11) 0.63194(12) 0.0389(5) Uani 1 1 d . . . . .
H52 H 0.0110 -0.1417 0.6345 0.047 Uiso 1 1 calc R U . . .
C69 C -0.1278(2) 0.13220(11) 0.78631(11) 0.0367(5) Uani 1 1 d . . . . .
C40 C 0.5108(2) 0.58516(10) 0.75892(11) 0.0319(5) Uani 1 1 d . . . . .
C70 C -0.1314(2) 0.13614(11) 0.72676(11) 0.0366(5) Uani 1 1 d . . . . .
H70 H -0.1058 0.1776 0.7254 0.044 Uiso 1 1 calc R U . . .
C37 C 0.7734(2) 0.61747(11) 0.81209(12) 0.0430(6) Uani 1 1 d . . . . .
H37 H 0.8633 0.6280 0.8298 0.052 Uiso 1 1 calc R U . . .
C2 C 0.5374(2) 0.38691(11) 0.56000(11) 0.0364(5) Uani 1 1 d . . . . .
C15 C 0.3531(3) 0.24734(11) 0.62236(13) 0.0466(6) Uani 1 1 d . . . . .
H15 H 0.3138 0.2183 0.6395 0.056 Uiso 1 1 calc R U . . .
C55 C 0.1067(2) 0.02044(11) 0.62329(12) 0.0359(5) Uani 1 1 d . . . . .
H55 H 0.1309 0.0614 0.6207 0.043 Uiso 1 1 calc R U . . .
C39 C 0.5607(2) 0.65118(10) 0.79908(12) 0.0412(6) Uani 1 1 d . . . . .
H39 H 0.5055 0.6846 0.8085 0.049 Uiso 1 1 calc R U . . .
C57 C 0.1663(3) 0.07375(12) 0.79878(13) 0.0455(6) Uani 1 1 d . . . . .
C103 C 0.4386(2) 1.01453(13) 0.60657(14) 0.0467(6) Uani 1 1 d . . . . .
H103 H 0.4327 1.0152 0.5667 0.056 Uiso 1 1 calc R U . . .
N58 N 0.1744(3) 0.07147(13) 0.84673(13) 0.0681(7) Uani 1 1 d . . . . .
C101 C 0.4888(2) 1.07304(14) 0.72023(14) 0.0473(6) Uani 1 1 d . . . . .
C46 C -0.0321(2) 0.47496(14) 0.62128(14) 0.0510(7) Uani 1 1 d . . . . .
H46 H -0.1206 0.4736 0.6060 0.061 Uiso 1 1 calc R U . . .
C102 C 0.4781(2) 1.07165(13) 0.65827(14) 0.0465(6) Uani 1 1 d . . . . .
H102 H 0.4993 1.1117 0.6538 0.056 Uiso 1 1 calc R U . . .
C8 C 0.6742(2) 0.55841(12) 0.61191(13) 0.0436(6) Uani 1 1 d . . . . .
H8 H 0.6730 0.5837 0.6557 0.052 Uiso 1 1 calc R U . . .
C44 C 0.1519(2) 0.41453(11) 0.62029(11) 0.0349(5) Uani 1 1 d . . . . .
H44 H 0.1884 0.3745 0.6064 0.042 Uiso 1 1 calc R U . . .
N106 N 0.3469(3) 0.88429(14) 0.44521(14) 0.0753(8) Uani 1 1 d . . . . .
C96 C 0.3753(3) 1.12827(12) 1.09032(13) 0.0451(6) Uani 1 1 d . . . . .
C89 C 0.2669(3) 0.85943(12) 0.78011(13) 0.0453(6) Uani 1 1 d . . . . .
C98 C 0.4051(2) 0.95193(13) 0.61171(13) 0.0427(6) Uani 1 1 d . . . . .
N97 N 0.3788(3) 1.18298(11) 1.09959(14) 0.0685(7) Uani 1 1 d . . . . .
C99 C 0.4164(2) 0.95321(14) 0.67316(14) 0.0471(6) Uani 1 1 d . . . . .
H99 H 0.3958 0.9131 0.6776 0.057 Uiso 1 1 calc R U . . .
C32 C 1.0083(2) 0.37783(13) 0.73844(13) 0.0452(6) Uani 1 1 d . . . . .
H32 H 1.0903 0.3978 0.7635 0.054 Uiso 1 1 calc R U . . .
C77 C -0.0885(3) 0.18861(12) 0.84263(12) 0.0453(6) Uani 1 1 d . . . . .
C100 C 0.4559(3) 1.01044(14) 0.72485(14) 0.0482(6) Uani 1 1 d . . . . .
H100 H 0.4622 1.0096 0.7647 0.058 Uiso 1 1 calc R U . . .
N63 N -0.0935(3) -0.27039(12) 0.51843(14) 0.0745(8) Uani 1 1 d . . . . .
C38 C 0.6926(3) 0.66670(11) 0.82487(13) 0.0497(7) Uani 1 1 d . . . . .
H38 H 0.7282 0.7112 0.8515 0.060 Uiso 1 1 calc R U . . .
C94 C 0.3811(3) 1.04984(12) 1.13582(13) 0.0457(6) Uani 1 1 d . . . . .
C31 C 0.9825(3) 0.31080(13) 0.70068(14) 0.0492(6) Uani 1 1 d . . . . .
H31 H 1.0489 0.2842 0.6994 0.059 Uiso 1 1 calc R U . . .
N108 N 0.2994(3) 0.77856(14) 0.56031(15) 0.0783(8) Uani 1 1 d . . . . .
C4 C 0.6282(2) 0.45300(14) 0.51796(12) 0.0462(6) Uani 1 1 d . . . . .
C109 C 0.5287(3) 1.13225(14) 0.77317(14) 0.0517(6) Uani 1 1 d . . . . .
C30 C 0.8598(3) 0.28078(12) 0.66389(14) 0.0480(6) Uani 1 1 d . . . . .
H30 H 0.8459 0.2345 0.6387 0.058 Uiso 1 1 calc R U . . .
C104 C 0.3648(2) 0.89328(13) 0.55895(14) 0.0478(6) Uani 1 1 d . . . . .
C62 C -0.0589(3) -0.21966(12) 0.51729(13) 0.0499(6) Uani 1 1 d . . . . .
N95 N 0.3893(3) 1.04173(13) 1.18075(13) 0.0692(7) Uani 1 1 d . . . . .
C107 C 0.3279(3) 0.83035(15) 0.56150(15) 0.0548(7) Uani 1 1 d . . . . .
C47 C 0.0378(2) 0.53510(13) 0.66343(14) 0.0475(6) Uani 1 1 d . . . . .
H47 H -0.0007 0.5746 0.6780 0.057 Uiso 1 1 calc R U . . .
N90 N 0.2497(3) 0.86648(13) 0.73500(13) 0.0683(7) Uani 1 1 d . . . . .
C105 C 0.3548(3) 0.88923(14) 0.49596(16) 0.0555(7) Uani 1 1 d . . . . .
N121 N 0.9794(3) 0.76937(13) 0.88982(15) 0.0750(8) Uani 1 1 d . . . . .
C23 C 0.4530(3) 0.50462(12) 0.86607(12) 0.0472(6) Uani 1 1 d . . . . .
H23 H 0.4977 0.5404 0.8588 0.057 Uiso 1 1 calc R U . . .
N113 N 0.5831(3) 1.24208(15) 0.76177(17) 0.0868(9) Uani 1 1 d . . . . .
C7 C 0.7243(3) 0.58663(16) 0.57259(16) 0.0573(7) Uani 1 1 d . . . . .
H7 H 0.7567 0.6327 0.5900 0.069 Uiso 1 1 calc R U . . .
C14 C 0.3707(3) 0.22439(12) 0.55868(14) 0.0546(7) Uani 1 1 d . . . . .
H14 H 0.3419 0.1791 0.5320 0.066 Uiso 1 1 calc R U . . .
N81 N -0.0094(3) 0.30480(13) 0.84656(15) 0.0823(9) Uani 1 1 d . . . . .
C114 C 0.9849(3) 0.93993(16) 0.94258(19) 0.0621(9) Uani 1 1 d . . . . .
C120 C 0.9745(3) 0.81901(16) 0.88829(18) 0.0649(9) Uani 1 1 d . . . . .
C22 C 0.4194(3) 0.51285(15) 0.92539(13) 0.0609(8) Uani 1 1 d . . . . .
H22 H 0.4431 0.5550 0.9595 0.073 Uiso 1 1 calc R U . . .
C13 C 0.4297(3) 0.26643(12) 0.53326(13) 0.0496(6) Uani 1 1 d . . . . .
H13 H 0.4413 0.2505 0.4897 0.060 Uiso 1 1 calc R U . . .
C80 C -0.0449(3) 0.25303(14) 0.84443(14) 0.0561(7) Uani 1 1 d . . . . .
C117 C 0.9686(3) 0.88259(17) 0.88753(19) 0.0645(9) Uani 1 1 d . . . . .
C116 C 1.0036(3) 0.93961(17) 1.0041(2) 0.0665(10) Uani 1 1 d . . . . .
H116 H 1.0059 0.8987 1.0062 0.080 Uiso 1 1 calc R U . . .
C78 C -0.0877(3) 0.18426(13) 0.90182(14) 0.0604(8) Uani 1 1 d . . . . .
C112 C 0.5595(3) 1.19416(16) 0.76809(16) 0.0608(8) Uani 1 1 d . . . . .
C20 C 0.3164(3) 0.39746(16) 0.88940(14) 0.0593(8) Uani 1 1 d . . . . .
H20 H 0.2714 0.3622 0.8974 0.071 Uiso 1 1 calc R U . . .
C115 C 1.0176(3) 0.99552(17) 1.0580(2) 0.0645(9) Uani 1 1 d . . . . .
H115 H 1.0292 0.9929 1.0968 0.077 Uiso 1 1 calc R U . . .
C21 C 0.3510(4) 0.46052(17) 0.93661(15) 0.0689(9) Uani 1 1 d . . . . .
H21 H 0.3279 0.4687 0.9779 0.083 Uiso 1 1 calc R U . . .
N79 N -0.0884(4) 0.18049(14) 0.94900(14) 0.0923(10) Uani 1 1 d . . . . .
N119 N 0.9223(4) 0.88676(18) 0.7812(2) 0.0962(11) Uani 1 1 d . . . . .
C118 C 0.9440(3) 0.88382(18) 0.8279(2) 0.0771(11) Uani 1 1 d . . . . .
N111 N 0.5513(4) 1.13529(18) 0.88420(16) 0.0923(10) Uani 1 1 d . . . . .
C6 C 0.7287(3) 0.54913(19) 0.50769(17) 0.0688(9) Uani 1 1 d . . . . .
H6 H 0.7657 0.5705 0.4829 0.083 Uiso 1 1 calc R U . . .
C110 C 0.5405(3) 1.13414(17) 0.83479(17) 0.0646(8) Uani 1 1 d . . . . .
C5 C 0.6807(3) 0.48214(19) 0.47903(15) 0.0660(9) Uani 1 1 d . . . . .
H5 H 0.6832 0.4571 0.4352 0.079 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 1.8948(17) . ?
Fe1 N35 1.9032(16) . ?
Fe1 N25 1.9723(18) . ?
Fe1 N42 1.9806(17) . ?
Fe1 N10 1.9806(18) . ?
Fe1 N27 1.9901(18) . ?
N25 C17 1.339(3) . ?
N25 C24 1.385(3) . ?
N42 C41 1.338(3) . ?
N42 C43 1.382(3) . ?
N35 C40 1.353(3) . ?
N35 C36 1.356(3) . ?
N10 C2 1.342(3) . ?
N10 C9 1.386(3) . ?
N49 C41 1.344(3) . ?
N49 C48 1.381(3) . ?
N27 C26 1.333(3) . ?
N27 C28 1.387(3) . ?
N11 C12 1.351(3) . ?
N11 C16 1.359(3) . ?
N34 C26 1.342(3) . ?
N34 C33 1.383(3) . ?
N18 C17 1.346(3) . ?
N18 C19 1.384(3) . ?
N60 C59 1.145(3) . ?
C36 C37 1.383(3) . ?
C36 C26 1.453(3) . ?
C66 C72 1.392(3) . ?
C66 C67 1.429(3) . ?
C66 C71 1.436(3) . ?
C17 C16 1.450(3) . ?
C41 C40 1.445(3) . ?
C43 C44 1.398(3) . ?
C43 C48 1.400(3) . ?
N74 C73 1.147(3) . ?
C24 C23 1.397(3) . ?
C24 C19 1.409(3) . ?
C72 C75 1.423(3) . ?
C72 C73 1.429(3) . ?
N3 C2 1.342(3) . ?
N3 C4 1.381(3) . ?
C9 C4 1.392(3) . ?
C9 C8 1.407(3) . ?
C50 C56 1.406(3) . ?
C50 C55 1.421(3) . ?
C50 C51 1.433(3) . ?
C87 C86 1.364(3) . ?
C87 C82 1.422(3) . ?
N76 C75 1.150(3) . ?
C56 C57 1.419(4) . ?
C56 C59 1.428(3) . ?
C82 C83 1.422(3) . ?
C82 C88 1.422(3) . ?
C54 C55 1.359(3) . ?
C54 C53 1.430(3) . ?
N65 C64 1.144(3) . ?
C88 C91 1.411(3) . ?
C88 C89 1.417(4) . ?
C86 C85 1.428(3) . ?
C12 C13 1.388(3) . ?
C12 C2 1.448(3) . ?
C53 C61 1.406(3) . ?
C53 C52 1.426(3) . ?
N92 C91 1.147(3) . ?
C33 C32 1.391(3) . ?
C33 C28 1.403(3) . ?
C71 C70 1.360(3) . ?
C28 C29 1.399(3) . ?
C68 C67 1.350(3) . ?
C68 C69 1.437(3) . ?
C16 C15 1.388(3) . ?
C51 C52 1.353(3) . ?
C48 C47 1.400(3) . ?
C84 C83 1.356(3) . ?
C84 C85 1.423(3) . ?
C93 C85 1.412(3) . ?
C93 C94 1.419(4) . ?
C93 C96 1.425(3) . ?
C64 C61 1.419(4) . ?
C45 C44 1.368(3) . ?
C45 C46 1.401(4) . ?
C29 C30 1.373(3) . ?
C19 C20 1.390(4) . ?
C61 C62 1.428(3) . ?
C69 C77 1.393(3) . ?
C69 C70 1.431(3) . ?
C40 C39 1.391(3) . ?
C37 C38 1.384(3) . ?
C15 C14 1.377(4) . ?
C39 C38 1.378(3) . ?
C57 N58 1.145(3) . ?
C103 C102 1.343(4) . ?
C103 C98 1.447(3) . ?
C101 C109 1.383(4) . ?
C101 C102 1.438(4) . ?
C101 C100 1.441(4) . ?
C46 C47 1.373(4) . ?
C8 C7 1.377(3) . ?
N106 C105 1.145(4) . ?
C96 N97 1.144(3) . ?
C89 N90 1.144(3) . ?
C98 C104 1.375(4) . ?
C98 C99 1.427(4) . ?
C99 C100 1.345(4) . ?
C32 C31 1.367(4) . ?
C77 C78 1.426(4) . ?
C77 C80 1.428(4) . ?
N63 C62 1.150(3) . ?
C94 N95 1.142(4) . ?
C31 C30 1.400(4) . ?
N108 C107 1.141(3) . ?
C4 C5 1.391(4) . ?
C109 C110 1.426(4) . ?
C109 C112 1.429(4) . ?
C104 C107 1.430(4) . ?
C104 C105 1.438(4) . ?
N121 C120 1.132(4) . ?
C23 C22 1.370(4) . ?
N113 C112 1.134(4) . ?
C7 C6 1.396(5) . ?
C14 C13 1.379(4) . ?
N81 C80 1.142(4) . ?
C114 C117 1.371(5) . ?
C114 C116 1.451(5) . ?
C114 C115 1.452(4) 2_777 ?
C120 C117 1.437(4) . ?
C22 C21 1.393(4) . ?
C117 C118 1.425(5) . ?
C116 C115 1.340(5) . ?
C78 N79 1.140(4) . ?
C20 C21 1.371(4) . ?
C115 C114 1.452(4) 2_777 ?
N119 C118 1.141(5) . ?
N111 C110 1.148(4) . ?
C6 C5 1.369(5) . ?

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 N35 177.78(7) . . ?
N11 Fe1 N25 80.51(7) . . ?
N35 Fe1 N25 99.17(7) . . ?
N11 Fe1 N42 101.71(7) . . ?
N35 Fe1 N42 80.48(7) . . ?
N25 Fe1 N42 90.99(7) . . ?
N11 Fe1 N10 80.50(7) . . ?
N35 Fe1 N10 99.88(7) . . ?
N25 Fe1 N10 160.90(7) . . ?
N42 Fe1 N10 90.80(7) . . ?
N11 Fe1 N27 97.54(7) . . ?
N35 Fe1 N27 80.25(7) . . ?
N25 Fe1 N27 91.27(7) . . ?
N42 Fe1 N27 160.72(7) . . ?
N10 Fe1 N27 93.28(7) . . ?
C17 N25 C24 105.70(17) . . ?
C17 N25 Fe1 113.53(15) . . ?
C24 N25 Fe1 140.74(13) . . ?
C41 N42 C43 105.82(16) . . ?
C41 N42 Fe1 113.10(14) . . ?
C43 N42 Fe1 141.06(14) . . ?
C40 N35 C36 120.18(17) . . ?
C40 N35 Fe1 119.69(14) . . ?
C36 N35 Fe1 120.12(13) . . ?
C2 N10 C9 105.59(19) . . ?
C2 N10 Fe1 112.98(14) . . ?
C9 N10 Fe1 141.42(16) . . ?
C41 N49 C48 107.35(18) . . ?
C26 N27 C28 105.57(17) . . ?
C26 N27 Fe1 113.20(13) . . ?
C28 N27 Fe1 141.12(14) . . ?
C12 N11 C16 119.78(18) . . ?
C12 N11 Fe1 120.16(14) . . ?
C16 N11 Fe1 120.00(15) . . ?
C26 N34 C33 107.27(18) . . ?
C17 N18 C19 107.42(18) . . ?
N35 C36 C37 121.32(19) . . ?
N35 C36 C26 109.01(17) . . ?
C37 C36 C26 129.7(2) . . ?
C72 C66 C67 120.64(19) . . ?
C72 C66 C71 120.8(2) . . ?
C67 C66 C71 118.6(2) . . ?
N25 C17 N18 112.3(2) . . ?
N25 C17 C16 116.94(18) . . ?
N18 C17 C16 130.70(19) . . ?
N42 C41 N49 112.08(19) . . ?
N42 C41 C40 117.30(18) . . ?
N49 C41 C40 130.60(18) . . ?
N42 C43 C44 130.84(19) . . ?
N42 C43 C48 108.68(18) . . ?
C44 C43 C48 120.5(2) . . ?
N25 C24 C23 131.1(2) . . ?
N25 C24 C19 108.78(19) . . ?
C23 C24 C19 120.1(2) . . ?
C66 C72 C75 123.17(19) . . ?
C66 C72 C73 122.1(2) . . ?
C75 C72 C73 114.7(2) . . ?
C2 N3 C4 107.5(2) . . ?
N10 C9 C4 108.9(2) . . ?
N10 C9 C8 130.3(2) . . ?
C4 C9 C8 120.9(2) . . ?
C56 C50 C55 121.81(19) . . ?
C56 C50 C51 120.2(2) . . ?
C55 C50 C51 118.0(2) . . ?
C86 C87 C82 121.63(19) . . ?
N27 C26 N34 112.61(18) . . ?
N27 C26 C36 117.36(18) . . ?
N34 C26 C36 129.99(19) . . ?
C50 C56 C57 121.89(19) . . ?
C50 C56 C59 121.5(2) . . ?
C57 C56 C59 116.6(2) . . ?
C83 C82 C87 117.5(2) . . ?
C83 C82 C88 120.5(2) . . ?
C87 C82 C88 121.92(19) . . ?
C55 C54 C53 121.0(2) . . ?
C91 C88 C89 114.0(2) . . ?
C91 C88 C82 123.6(2) . . ?
C89 C88 C82 122.4(2) . . ?
C87 C86 C85 120.6(2) . . ?
N11 C12 C13 121.4(2) . . ?
N11 C12 C2 109.21(18) . . ?
C13 C12 C2 129.4(2) . . ?
C61 C53 C52 121.7(2) . . ?
C61 C53 C54 120.5(2) . . ?
C52 C53 C54 117.8(2) . . ?
N34 C33 C32 131.9(2) . . ?
N34 C33 C28 105.90(18) . . ?
C32 C33 C28 122.2(2) . . ?
C70 C71 C66 120.3(2) . . ?
N27 C28 C29 131.4(2) . . ?
N27 C28 C33 108.64(18) . . ?
C29 C28 C33 119.9(2) . . ?
C67 C68 C69 120.7(2) . . ?
N11 C16 C15 121.2(2) . . ?
N11 C16 C17 108.94(17) . . ?
C15 C16 C17 129.8(2) . . ?
C52 C51 C50 120.8(2) . . ?
N49 C48 C43 106.07(19) . . ?
N49 C48 C47 131.9(2) . . ?
C43 C48 C47 122.0(2) . . ?
N76 C75 C72 176.4(2) . . ?
C83 C84 C85 121.65(19) . . ?
C68 C67 C66 121.1(2) . . ?
N60 C59 C56 179.7(3) . . ?
C85 C93 C94 122.7(2) . . ?
C85 C93 C96 121.6(2) . . ?
C94 C93 C96 115.6(2) . . ?
C93 C85 C84 121.87(19) . . ?
C93 C85 C86 120.6(2) . . ?
C84 C85 C86 117.5(2) . . ?
C84 C83 C82 121.1(2) . . ?
N65 C64 C61 178.7(3) . . ?
C44 C45 C46 121.4(2) . . ?
N92 C91 C88 176.4(3) . . ?
C30 C29 C28 117.4(2) . . ?
N18 C19 C20 132.3(2) . . ?
N18 C19 C24 105.7(2) . . ?
C20 C19 C24 122.0(2) . . ?
C53 C61 C64 121.8(2) . . ?
C53 C61 C62 121.5(2) . . ?
C64 C61 C62 116.7(2) . . ?
N74 C73 C72 178.7(3) . . ?
C51 C52 C53 121.3(2) . . ?
C77 C69 C70 121.5(2) . . ?
C77 C69 C68 120.2(2) . . ?
C70 C69 C68 118.3(2) . . ?
N35 C40 C39 120.7(2) . . ?
N35 C40 C41 109.42(17) . . ?
C39 C40 C41 129.9(2) . . ?
C71 C70 C69 121.0(2) . . ?
C36 C37 C38 118.3(2) . . ?
N10 C2 N3 111.9(2) . . ?
N10 C2 C12 117.1(2) . . ?
N3 C2 C12 131.0(2) . . ?
C14 C15 C16 118.1(2) . . ?
C54 C55 C50 121.10(19) . . ?
C38 C39 C40 118.7(2) . . ?
N58 C57 C56 179.5(3) . . ?
C102 C103 C98 120.6(3) . . ?
C109 C101 C102 121.1(2) . . ?
C109 C101 C100 121.5(3) . . ?
C102 C101 C100 117.3(3) . . ?
C47 C46 C45 122.5(2) . . ?
C103 C102 C101 121.7(2) . . ?
C7 C8 C9 116.3(3) . . ?
C45 C44 C43 117.5(2) . . ?
N97 C96 C93 178.7(3) . . ?
N90 C89 C88 177.8(3) . . ?
C104 C98 C99 121.4(2) . . ?
C104 C98 C103 120.9(2) . . ?
C99 C98 C103 117.7(3) . . ?
C100 C99 C98 121.5(2) . . ?
C31 C32 C33 116.9(2) . . ?
C69 C77 C78 121.0(2) . . ?
C69 C77 C80 122.4(2) . . ?
C78 C77 C80 116.6(2) . . ?
C99 C100 C101 121.1(3) . . ?
C39 C38 C37 120.8(2) . . ?
N95 C94 C93 179.5(3) . . ?
C32 C31 C30 121.7(2) . . ?
N3 C4 C5 131.8(3) . . ?
N3 C4 C9 106.1(2) . . ?
C5 C4 C9 122.1(3) . . ?
C101 C109 C110 121.6(3) . . ?
C101 C109 C112 121.0(3) . . ?
C110 C109 C112 117.4(3) . . ?
C29 C30 C31 121.9(2) . . ?
C98 C104 C107 123.2(3) . . ?
C98 C104 C105 123.4(2) . . ?
C107 C104 C105 113.4(3) . . ?
N63 C62 C61 178.9(3) . . ?
N108 C107 C104 176.5(4) . . ?
C46 C47 C48 116.0(2) . . ?
N106 C105 C104 178.3(3) . . ?
C22 C23 C24 117.4(2) . . ?
C8 C7 C6 122.2(3) . . ?
C15 C14 C13 121.4(2) . . ?
C117 C114 C116 122.4(3) . . ?
C117 C114 C115 121.1(3) . 2_777 ?
C116 C114 C115 116.6(3) . 2_777 ?
N121 C120 C117 179.0(4) . . ?
C23 C22 C21 121.8(3) . . ?
C14 C13 C12 118.1(2) . . ?
N81 C80 C77 179.2(3) . . ?
C114 C117 C118 121.3(3) . . ?
C114 C117 C120 120.8(3) . . ?
C118 C117 C120 117.8(3) . . ?
C115 C116 C114 122.5(3) . . ?
N79 C78 C77 179.3(4) . . ?
N113 C112 C109 177.5(4) . . ?
C21 C20 C19 116.5(2) . . ?
C116 C115 C114 121.0(3) . 2_777 ?
C20 C21 C22 122.1(3) . . ?
N119 C118 C117 177.6(5) . . ?
C5 C6 C7 121.9(3) . . ?
N111 C110 C109 179.2(4) . . ?
C6 C5 C4 116.6(3) . . ?

_refine_diff_density_max         0.515
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.052




_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN'
_chemical_properties_physical    Air-sensitive
_exptl_crystal_preparation       'Magnetic properties,Electrical conductivity'
####################################################################### 
# 
# 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_str2_250K
_database_code_depnum_ccdc_archive 'CCDC 2085812'
loop_
_audit_author_name
_audit_author_address
'Okten Ungor'
;Florida State University 
United States of America
;
_audit_update_record             
;
2021-05-25 deposited with the CCDC.	2021-07-05 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         ?
_chemical_formula_sum            'C49 H25 Fe N15'
_chemical_formula_weight         886.70

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.3168(7)
_cell_length_b                   8.6392(3)
_cell_length_c                   28.4775(14)
_cell_angle_alpha                90
_cell_angle_beta                 92.662(4)
_cell_angle_gamma                90
_cell_volume                     4255.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7534
_cell_measurement_theta_min      5.0900
_cell_measurement_theta_max      74.1030

_exptl_crystal_description       plate
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             1800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.423
_exptl_crystal_size_mid          0.313
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.291
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56966
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.63a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            35752
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0688
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.928
_diffrn_reflns_theta_max         77.964
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8853
_reflns_number_gt                6161
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.63a (Rigaku OD, 2019)'
_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)+(0.0962P)²+2.1825P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00119(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8853
_refine_ls_number_parameters     587
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0635
_refine_ls_wR_factor_ref         0.1895
_refine_ls_wR_factor_gt          0.1716
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.48786(3) 0.64500(6) 0.75151(2) 0.05385(18) Uani 1 1 d . . . . .
N2 N 0.48771(15) 0.6204(3) 0.67733(9) 0.0535(6) Uani 1 1 d . . . . .
N12 N 0.37901(16) 0.5239(3) 0.73077(10) 0.0567(7) Uani 1 1 d . . . . .
N13 N 0.59269(16) 0.7589(3) 0.72985(10) 0.0585(7) Uani 1 1 d . . . . .
N18 N 0.47619(15) 0.6689(3) 0.82545(10) 0.0561(6) Uani 1 1 d . . . . .
N11 N 0.31545(16) 0.4673(3) 0.75036(10) 0.0624(7) Uani 1 1 d . . . . .
H11 H 0.3059 0.4764 0.7796 0.075 Uiso 1 1 calc R U . . .
N29 N 0.43305(17) 0.8686(3) 0.76128(11) 0.0609(7) Uani 1 1 d . . . . .
N24 N 0.54680(17) 0.4467(3) 0.78377(10) 0.0621(7) Uani 1 1 d . . . . .
N33 N 0.41867(19) 0.9941(3) 0.73467(12) 0.0715(8) Uani 1 1 d . . . . .
H33 H 0.4179 0.9950 0.7045 0.086 Uiso 1 1 calc R U . . .
N17 N 0.65180(18) 0.8401(4) 0.74952(11) 0.0701(8) Uani 1 1 d . . . . .
H17 H 0.6596 0.8537 0.7793 0.084 Uiso 1 1 calc R U . . .
N28 N 0.5921(2) 0.3284(4) 0.77083(12) 0.0760(9) Uani 1 1 d . . . . .
H28 H 0.6039 0.3099 0.7424 0.091 Uiso 1 1 calc R U . . .
N44 N 0.2586(2) 0.3028(4) 0.42325(13) 0.0781(9) Uani 1 1 d . . . . .
N60 N 0.2505(2) 0.8550(4) 0.94993(13) 0.0778(9) Uani 1 1 d . . . . .
C54 C 0.32610(19) 0.3717(4) 1.04612(12) 0.0575(8) Uani 1 1 d . . . . .
H54 H 0.3238 0.3919 1.0781 0.069 Uiso 1 1 calc R U . . .
C50 C 0.30598(18) 0.4575(4) 0.96572(12) 0.0560(8) Uani 1 1 d . . . . .
C53 C 0.35233(19) 0.2256(4) 1.03133(12) 0.0563(8) Uani 1 1 d . . . . .
C7 C 0.54473(18) 0.6834(4) 0.65330(12) 0.0538(7) Uani 1 1 d . . . . .
N65 N 0.3695(2) 0.1446(4) 1.15296(12) 0.0780(9) Uani 1 1 d . . . . .
C39 C 0.3247(2) 0.6546(4) 0.48884(12) 0.0585(8) Uani 1 1 d . . . . .
H39 H 0.3058 0.5593 0.4983 0.070 Uiso 1 1 calc R U . . .
C37 C 0.37511(18) 0.9087(4) 0.50957(12) 0.0569(8) Uani 1 1 d . . . . .
C38 C 0.34555(19) 0.7618(4) 0.52184(12) 0.0586(8) Uani 1 1 d . . . . .
H38 H 0.3403 0.7383 0.5534 0.070 Uiso 1 1 calc R U . . .
C59 C 0.2638(2) 0.7264(4) 0.94360(12) 0.0617(8) Uani 1 1 d . . . . .
C56 C 0.28098(19) 0.5705(4) 0.93217(12) 0.0582(8) Uani 1 1 d . . . . .
C3 C 0.43094(19) 0.5405(4) 0.65435(12) 0.0559(8) Uani 1 1 d . . . . .
C6 C 0.5460(2) 0.6684(4) 0.60474(12) 0.0596(8) Uani 1 1 d . . . . .
H6 H 0.5845 0.7160 0.5882 0.072 Uiso 1 1 calc R U . . .
C14 C 0.60164(19) 0.7654(4) 0.68324(12) 0.0560(8) Uani 1 1 d . . . . .
C52 C 0.3572(2) 0.2008(4) 0.98236(12) 0.0610(8) Uani 1 1 d . . . . .
H52 H 0.3764 0.1074 0.9716 0.073 Uiso 1 1 calc R U . . .
C35 C 0.3617(2) 0.8318(4) 0.42763(13) 0.0623(9) Uani 1 1 d . . . . .
H35 H 0.3676 0.8547 0.3961 0.075 Uiso 1 1 calc R U . . .
C19 C 0.50027(19) 0.5557(4) 0.85446(12) 0.0613(8) Uani 1 1 d . . . . .
N49 N 0.4108(2) 0.9708(4) 0.63266(13) 0.0847(10) Uani 1 1 d . . . . .
C34 C 0.33132(19) 0.6851(4) 0.44009(12) 0.0569(8) Uani 1 1 d . . . . .
C8 C 0.3708(2) 0.4884(4) 0.68500(12) 0.0577(8) Uani 1 1 d . . . . .
N47 N 0.4388(2) 1.2896(4) 0.51606(13) 0.0864(10) Uani 1 1 d . . . . .
C40 C 0.3085(2) 0.5750(4) 0.40554(13) 0.0609(8) Uani 1 1 d . . . . .
N58 N 0.2840(2) 0.5120(5) 0.84432(12) 0.0877(10) Uani 1 1 d . . . . .
C61 C 0.3761(2) 0.1077(4) 1.06385(13) 0.0605(8) Uani 1 1 d . . . . .
C43 C 0.2801(2) 0.4262(4) 0.41601(13) 0.0626(9) Uani 1 1 d . . . . .
C57 C 0.2824(2) 0.5392(4) 0.88381(14) 0.0662(9) Uani 1 1 d . . . . .
C51 C 0.3343(2) 0.3113(4) 0.95090(13) 0.0613(8) Uani 1 1 d . . . . .
H51 H 0.3370 0.2913 0.9189 0.074 Uiso 1 1 calc R U . . .
N63 N 0.4333(2) -0.1497(4) 1.03733(14) 0.0896(11) Uani 1 1 d . . . . .
C64 C 0.3715(2) 0.1279(4) 1.11290(15) 0.0640(9) Uani 1 1 d . . . . .
C25 C 0.5418(2) 0.4326(4) 0.83057(12) 0.0608(8) Uani 1 1 d . . . . .
C55 C 0.30410(18) 0.4840(4) 1.01459(12) 0.0571(8) Uani 1 1 d . . . . .
H55 H 0.2876 0.5794 1.0254 0.069 Uiso 1 1 calc R U . . .
C5 C 0.4894(2) 0.5820(4) 0.58148(12) 0.0624(8) Uani 1 1 d . . . . .
H5 H 0.4908 0.5667 0.5492 0.075 Uiso 1 1 calc R U . . .
C23 C 0.44557(19) 0.7982(4) 0.84260(12) 0.0603(8) Uani 1 1 d . . . . .
C30 C 0.4283(2) 0.9157(4) 0.80607(13) 0.0620(8) Uani 1 1 d . . . . .
C36 C 0.3820(2) 0.9386(4) 0.46056(13) 0.0625(8) Uani 1 1 d . . . . .
H36 H 0.4009 1.0339 0.4511 0.075 Uiso 1 1 calc R U . . .
C45 C 0.3981(2) 1.0215(4) 0.54347(13) 0.0618(8) Uani 1 1 d . . . . .
C62 C 0.4072(2) -0.0349(5) 1.04905(14) 0.0668(9) Uani 1 1 d . . . . .
C48 C 0.4039(2) 0.9915(4) 0.59243(15) 0.0681(9) Uani 1 1 d . . . . .
N42 N 0.3276(3) 0.6349(4) 0.31820(14) 0.0899(11) Uani 1 1 d . . . . .
C46 C 0.4213(2) 1.1698(5) 0.52916(14) 0.0670(9) Uani 1 1 d . . . . .
C41 C 0.3184(2) 0.6066(4) 0.35721(15) 0.0693(10) Uani 1 1 d . . . . .
C4 C 0.4304(2) 0.5179(4) 0.60633(12) 0.0613(8) Uani 1 1 d . . . . .
H4 H 0.3912 0.4609 0.5910 0.074 Uiso 1 1 calc R U . . .
C21 C 0.4579(2) 0.6955(6) 0.92027(14) 0.0763(11) Uani 1 1 d . . . . .
H21 H 0.4503 0.7036 0.9523 0.092 Uiso 1 1 calc R U . . .
C22 C 0.4352(2) 0.8150(5) 0.89022(14) 0.0727(10) Uani 1 1 d . . . . .
H22 H 0.4134 0.9048 0.9018 0.087 Uiso 1 1 calc R U . . .
C20 C 0.4919(2) 0.5646(6) 0.90265(13) 0.0733(11) Uani 1 1 d . . . . .
H20 H 0.5086 0.4847 0.9225 0.088 Uiso 1 1 calc R U . . .
C9 C 0.3026(2) 0.4063(5) 0.67589(14) 0.0756(11) Uani 1 1 d . . . . .
H9 H 0.2838 0.3675 0.6471 0.091 Uiso 1 1 calc R U . . .
C15 C 0.6675(2) 0.8523(4) 0.67358(14) 0.0705(10) Uani 1 1 d . . . . .
H15 H 0.6865 0.8743 0.6443 0.085 Uiso 1 1 calc R U . . .
C10 C 0.2692(2) 0.3951(5) 0.71835(14) 0.0750(11) Uani 1 1 d . . . . .
H10 H 0.2227 0.3461 0.7240 0.090 Uiso 1 1 calc R U . . .
C16 C 0.6973(2) 0.8973(5) 0.71666(14) 0.0765(11) Uani 1 1 d . . . . .
H16 H 0.7414 0.9571 0.7223 0.092 Uiso 1 1 calc R U . . .
C31 C 0.4106(3) 1.0726(5) 0.80715(18) 0.0850(12) Uani 1 1 d . . . . .
H31 H 0.4037 1.1337 0.8335 0.102 Uiso 1 1 calc R U . . .
C26 C 0.5844(3) 0.3057(5) 0.84714(16) 0.0852(12) Uani 1 1 d . . . . .
H26 H 0.5900 0.2706 0.8780 0.102 Uiso 1 1 calc R U . . .
C32 C 0.4057(3) 1.1177(5) 0.76134(19) 0.0928(14) Uani 1 1 d . . . . .
H32 H 0.3951 1.2173 0.7505 0.111 Uiso 1 1 calc R U . . .
C27 C 0.6162(3) 0.2434(5) 0.80812(17) 0.0912(14) Uani 1 1 d . . . . .
H27 H 0.6487 0.1577 0.8076 0.109 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 N2 2.123(3) . ?
Fe1 N18 2.135(3) . ?
Fe1 N24 2.176(3) . ?
Fe1 N29 2.176(3) . ?
Fe1 N13 2.179(3) . ?
Fe1 N12 2.212(3) . ?
N2 C7 1.342(4) . ?
N2 C3 1.346(4) . ?
N12 C8 1.340(4) . ?
N12 N11 1.349(4) . ?
N13 N17 1.342(4) . ?
N13 C14 1.345(4) . ?
N18 C19 1.335(4) . ?
N18 C23 1.338(4) . ?
N11 C10 1.340(5) . ?
N11 H11 0.8600 . ?
N29 N33 1.340(4) . ?
N29 C30 1.345(4) . ?
N24 C25 1.345(4) . ?
N24 N28 1.350(4) . ?
N33 C32 1.335(5) . ?
N33 H33 0.8600 . ?
N17 C16 1.345(5) . ?
N17 H17 0.8600 . ?
N28 C27 1.342(5) . ?
N28 H28 0.8600 . ?
N44 C43 1.151(5) . ?
N60 C59 1.150(5) . ?
C54 C55 1.364(5) . ?
C54 C53 1.413(5) . ?
C54 H54 0.9300 . ?
C50 C55 1.412(5) . ?
C50 C56 1.419(5) . ?
C50 C51 1.426(5) . ?
C53 C52 1.417(5) . ?
C53 C61 1.424(5) . ?
C7 C6 1.390(5) . ?
C7 C14 1.457(5) . ?
N65 C64 1.152(5) . ?
C39 C38 1.356(5) . ?
C39 C34 1.423(5) . ?
C39 H39 0.9300 . ?
C37 C45 1.416(5) . ?
C37 C38 1.418(5) . ?
C37 C36 1.430(5) . ?
C38 H38 0.9300 . ?
C59 C56 1.421(5) . ?
C56 C57 1.405(5) . ?
C3 C4 1.381(5) . ?
C3 C8 1.461(5) . ?
C6 C5 1.377(5) . ?
C6 H6 0.9300 . ?
C14 C15 1.402(5) . ?
C52 C51 1.356(5) . ?
C52 H52 0.9300 . ?
C35 C36 1.350(5) . ?
C35 C34 1.424(5) . ?
C35 H35 0.9300 . ?
C19 C20 1.389(5) . ?
C19 C25 1.468(5) . ?
N49 C48 1.160(5) . ?
C34 C40 1.412(5) . ?
C8 C9 1.392(5) . ?
N47 C46 1.146(5) . ?
C40 C43 1.413(5) . ?
C40 C41 1.421(5) . ?
N58 C57 1.150(5) . ?
C61 C64 1.413(5) . ?
C61 C62 1.416(5) . ?
C51 H51 0.9300 . ?
N63 C62 1.147(5) . ?
C25 C26 1.391(5) . ?
C55 H55 0.9300 . ?
C5 C4 1.386(5) . ?
C5 H5 0.9300 . ?
C23 C22 1.384(5) . ?
C23 C30 1.474(5) . ?
C30 C31 1.390(5) . ?
C36 H36 0.9300 . ?
C45 C46 1.408(5) . ?
C45 C48 1.417(6) . ?
N42 C41 1.156(5) . ?
C4 H4 0.9300 . ?
C21 C20 1.379(6) . ?
C21 C22 1.386(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C20 H20 0.9300 . ?
C9 C10 1.368(5) . ?
C9 H9 0.9300 . ?
C15 C16 1.366(5) . ?
C15 H15 0.9300 . ?
C10 H10 0.9300 . ?
C16 H16 0.9300 . ?
C31 C32 1.360(6) . ?
C31 H31 0.9300 . ?
C26 C27 1.373(6) . ?
C26 H26 0.9300 . ?
C32 H32 0.9300 . ?
C27 H27 0.9300 . ?

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
N2 Fe1 N18 174.50(10) . . ?
N2 Fe1 N24 108.67(11) . . ?
N18 Fe1 N24 73.98(11) . . ?
N2 Fe1 N29 103.62(11) . . ?
N18 Fe1 N29 74.10(11) . . ?
N24 Fe1 N29 147.57(11) . . ?
N2 Fe1 N13 74.09(10) . . ?
N18 Fe1 N13 110.72(10) . . ?
N24 Fe1 N13 95.42(11) . . ?
N29 Fe1 N13 90.53(11) . . ?
N2 Fe1 N12 74.06(10) . . ?
N18 Fe1 N12 100.99(10) . . ?
N24 Fe1 N12 96.74(11) . . ?
N29 Fe1 N12 94.75(11) . . ?
N13 Fe1 N12 148.07(10) . . ?
C7 N2 C3 119.9(3) . . ?
C7 N2 Fe1 120.0(2) . . ?
C3 N2 Fe1 120.1(2) . . ?
C8 N12 N11 105.5(3) . . ?
C8 N12 Fe1 114.7(2) . . ?
N11 N12 Fe1 139.7(2) . . ?
N17 N13 C14 105.6(3) . . ?
N17 N13 Fe1 138.4(2) . . ?
C14 N13 Fe1 115.7(2) . . ?
C19 N18 C23 120.3(3) . . ?
C19 N18 Fe1 119.9(2) . . ?
C23 N18 Fe1 119.9(2) . . ?
C10 N11 N12 111.2(3) . . ?
C10 N11 H11 124.4 . . ?
N12 N11 H11 124.4 . . ?
N33 N29 C30 105.9(3) . . ?
N33 N29 Fe1 135.8(2) . . ?
C30 N29 Fe1 115.9(2) . . ?
C25 N24 N28 105.5(3) . . ?
C25 N24 Fe1 116.0(2) . . ?
N28 N24 Fe1 138.4(2) . . ?
C32 N33 N29 110.9(4) . . ?
C32 N33 H33 124.5 . . ?
N29 N33 H33 124.5 . . ?
N13 N17 C16 111.2(3) . . ?
N13 N17 H17 124.4 . . ?
C16 N17 H17 124.4 . . ?
C27 N28 N24 111.2(3) . . ?
C27 N28 H28 124.4 . . ?
N24 N28 H28 124.4 . . ?
C55 C54 C53 121.5(3) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
C55 C50 C56 122.2(3) . . ?
C55 C50 C51 117.3(3) . . ?
C56 C50 C51 120.5(3) . . ?
C54 C53 C52 117.6(3) . . ?
C54 C53 C61 122.1(3) . . ?
C52 C53 C61 120.3(3) . . ?
N2 C7 C6 121.0(3) . . ?
N2 C7 C14 113.1(3) . . ?
C6 C7 C14 125.9(3) . . ?
C38 C39 C34 121.2(3) . . ?
C38 C39 H39 119.4 . . ?
C34 C39 H39 119.4 . . ?
C45 C37 C38 122.8(3) . . ?
C45 C37 C36 120.5(3) . . ?
C38 C37 C36 116.7(3) . . ?
C39 C38 C37 121.9(3) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
N60 C59 C56 175.7(4) . . ?
C57 C56 C50 120.6(3) . . ?
C57 C56 C59 114.9(3) . . ?
C50 C56 C59 123.9(3) . . ?
N2 C3 C4 121.7(3) . . ?
N2 C3 C8 113.1(3) . . ?
C4 C3 C8 125.1(3) . . ?
C5 C6 C7 119.0(3) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
N13 C14 C15 110.4(3) . . ?
N13 C14 C7 116.8(3) . . ?
C15 C14 C7 132.8(3) . . ?
C51 C52 C53 121.0(3) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C36 C35 C34 121.5(3) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
N18 C19 C20 121.8(4) . . ?
N18 C19 C25 112.9(3) . . ?
C20 C19 C25 125.1(4) . . ?
C40 C34 C39 121.5(3) . . ?
C40 C34 C35 121.4(3) . . ?
C39 C34 C35 117.1(3) . . ?
N12 C8 C9 110.4(3) . . ?
N12 C8 C3 117.7(3) . . ?
C9 C8 C3 131.9(3) . . ?
C34 C40 C43 123.7(3) . . ?
C34 C40 C41 120.2(3) . . ?
C43 C40 C41 116.0(3) . . ?
C64 C61 C62 116.1(3) . . ?
C64 C61 C53 121.8(3) . . ?
C62 C61 C53 122.0(3) . . ?
N44 C43 C40 177.5(4) . . ?
N58 C57 C56 179.2(4) . . ?
C52 C51 C50 121.5(3) . . ?
C52 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
N65 C64 C61 178.6(4) . . ?
N24 C25 C26 110.5(3) . . ?
N24 C25 C19 116.7(3) . . ?
C26 C25 C19 132.6(4) . . ?
C54 C55 C50 121.0(3) . . ?
C54 C55 H55 119.5 . . ?
C50 C55 H55 119.5 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
N18 C23 C22 121.1(4) . . ?
N18 C23 C30 112.8(3) . . ?
C22 C23 C30 126.0(4) . . ?
N29 C30 C31 109.8(4) . . ?
N29 C30 C23 116.2(3) . . ?
C31 C30 C23 133.9(4) . . ?
C35 C36 C37 121.6(3) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C46 C45 C37 120.2(3) . . ?
C46 C45 C48 116.3(3) . . ?
C37 C45 C48 123.3(3) . . ?
N63 C62 C61 179.1(5) . . ?
N49 C48 C45 177.5(4) . . ?
N47 C46 C45 177.7(5) . . ?
N42 C41 C40 178.4(5) . . ?
C3 C4 C5 118.5(3) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
C20 C21 C22 120.0(4) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 118.7(4) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C21 C20 C19 118.1(4) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
C10 C9 C8 105.2(3) . . ?
C10 C9 H9 127.4 . . ?
C8 C9 H9 127.4 . . ?
C16 C15 C14 104.7(3) . . ?
C16 C15 H15 127.7 . . ?
C14 C15 H15 127.7 . . ?
N11 C10 C9 107.7(3) . . ?
N11 C10 H10 126.1 . . ?
C9 C10 H10 126.1 . . ?
N17 C16 C15 108.1(4) . . ?
N17 C16 H16 126.0 . . ?
C15 C16 H16 126.0 . . ?
C32 C31 C30 105.2(4) . . ?
C32 C31 H31 127.4 . . ?
C30 C31 H31 127.4 . . ?
C27 C26 C25 105.1(4) . . ?
C27 C26 H26 127.4 . . ?
C25 C26 H26 127.4 . . ?
N33 C32 C31 108.2(4) . . ?
N33 C32 H32 125.9 . . ?
C31 C32 H32 125.9 . . ?
N28 C27 C26 107.7(4) . . ?
N28 C27 H27 126.2 . . ?
C26 C27 H27 126.2 . . ?

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
C8 N12 N11 C10 1.4(4) . . . . ?
Fe1 N12 N11 C10 -176.4(3) . . . . ?
C30 N29 N33 C32 0.4(5) . . . . ?
Fe1 N29 N33 C32 -160.2(3) . . . . ?
C14 N13 N17 C16 0.1(4) . . . . ?
Fe1 N13 N17 C16 -173.2(3) . . . . ?
C25 N24 N28 C27 -1.1(4) . . . . ?
Fe1 N24 N28 C27 176.0(3) . . . . ?
C55 C54 C53 C52 1.8(5) . . . . ?
C55 C54 C53 C61 179.5(3) . . . . ?
C3 N2 C7 C6 0.5(5) . . . . ?
Fe1 N2 C7 C6 179.8(2) . . . . ?
C3 N2 C7 C14 -179.8(3) . . . . ?
Fe1 N2 C7 C14 -0.5(4) . . . . ?
C34 C39 C38 C37 -0.3(5) . . . . ?
C45 C37 C38 C39 -179.2(3) . . . . ?
C36 C37 C38 C39 0.0(5) . . . . ?
C55 C50 C56 C57 -178.9(3) . . . . ?
C51 C50 C56 C57 1.1(5) . . . . ?
C55 C50 C56 C59 10.4(5) . . . . ?
C51 C50 C56 C59 -169.6(3) . . . . ?
C7 N2 C3 C4 1.5(5) . . . . ?
Fe1 N2 C3 C4 -177.8(3) . . . . ?
C7 N2 C3 C8 -176.2(3) . . . . ?
Fe1 N2 C3 C8 4.5(4) . . . . ?
N2 C7 C6 C5 -2.8(5) . . . . ?
C14 C7 C6 C5 177.6(3) . . . . ?
N17 N13 C14 C15 0.0(4) . . . . ?
Fe1 N13 C14 C15 175.0(2) . . . . ?
N17 N13 C14 C7 179.2(3) . . . . ?
Fe1 N13 C14 C7 -5.8(4) . . . . ?
N2 C7 C14 N13 4.2(4) . . . . ?
C6 C7 C14 N13 -176.1(3) . . . . ?
N2 C7 C14 C15 -176.9(4) . . . . ?
C6 C7 C14 C15 2.8(6) . . . . ?
C54 C53 C52 C51 -2.8(5) . . . . ?
C61 C53 C52 C51 179.4(3) . . . . ?
C23 N18 C19 C20 2.6(5) . . . . ?
Fe1 N18 C19 C20 -178.2(3) . . . . ?
C23 N18 C19 C25 -172.0(3) . . . . ?
Fe1 N18 C19 C25 7.2(4) . . . . ?
C38 C39 C34 C40 -178.9(3) . . . . ?
C38 C39 C34 C35 0.9(5) . . . . ?
C36 C35 C34 C40 178.5(3) . . . . ?
C36 C35 C34 C39 -1.2(5) . . . . ?
N11 N12 C8 C9 -1.2(4) . . . . ?
Fe1 N12 C8 C9 177.2(3) . . . . ?
N11 N12 C8 C3 178.1(3) . . . . ?
Fe1 N12 C8 C3 -3.5(4) . . . . ?
N2 C3 C8 N12 -0.4(4) . . . . ?
C4 C3 C8 N12 -178.0(3) . . . . ?
N2 C3 C8 C9 178.8(4) . . . . ?
C4 C3 C8 C9 1.1(6) . . . . ?
C39 C34 C40 C43 -2.2(5) . . . . ?
C35 C34 C40 C43 178.1(3) . . . . ?
C39 C34 C40 C41 -177.7(3) . . . . ?
C35 C34 C40 C41 2.6(5) . . . . ?
C54 C53 C61 C64 2.8(5) . . . . ?
C52 C53 C61 C64 -179.6(3) . . . . ?
C54 C53 C61 C62 -175.7(3) . . . . ?
C52 C53 C61 C62 1.9(5) . . . . ?
C53 C52 C51 C50 1.4(5) . . . . ?
C55 C50 C51 C52 1.1(5) . . . . ?
C56 C50 C51 C52 -178.9(3) . . . . ?
N28 N24 C25 C26 0.3(4) . . . . ?
Fe1 N24 C25 C26 -177.5(3) . . . . ?
N28 N24 C25 C19 175.2(3) . . . . ?
Fe1 N24 C25 C19 -2.6(4) . . . . ?
N18 C19 C25 N24 -2.8(5) . . . . ?
C20 C19 C25 N24 -177.2(3) . . . . ?
N18 C19 C25 C26 170.7(4) . . . . ?
C20 C19 C25 C26 -3.7(7) . . . . ?
C53 C54 C55 C50 0.7(5) . . . . ?
C56 C50 C55 C54 177.9(3) . . . . ?
C51 C50 C55 C54 -2.1(5) . . . . ?
C7 C6 C5 C4 3.1(5) . . . . ?
C19 N18 C23 C22 -2.7(5) . . . . ?
Fe1 N18 C23 C22 178.1(3) . . . . ?
C19 N18 C23 C30 175.2(3) . . . . ?
Fe1 N18 C23 C30 -4.0(4) . . . . ?
N33 N29 C30 C31 0.0(4) . . . . ?
Fe1 N29 C30 C31 165.1(3) . . . . ?
N33 N29 C30 C23 -177.3(3) . . . . ?
Fe1 N29 C30 C23 -12.2(4) . . . . ?
N18 C23 C30 N29 10.6(4) . . . . ?
C22 C23 C30 N29 -171.6(3) . . . . ?
N18 C23 C30 C31 -165.8(4) . . . . ?
C22 C23 C30 C31 11.9(7) . . . . ?
C34 C35 C36 C37 0.9(5) . . . . ?
C45 C37 C36 C35 178.8(3) . . . . ?
C38 C37 C36 C35 -0.3(5) . . . . ?
C38 C37 C45 C46 -175.0(3) . . . . ?
C36 C37 C45 C46 5.9(5) . . . . ?
C38 C37 C45 C48 8.9(5) . . . . ?
C36 C37 C45 C48 -170.2(3) . . . . ?
N2 C3 C4 C5 -1.1(5) . . . . ?
C8 C3 C4 C5 176.3(3) . . . . ?
C6 C5 C4 C3 -1.2(5) . . . . ?
N18 C23 C22 C21 0.7(5) . . . . ?
C30 C23 C22 C21 -176.9(3) . . . . ?
C20 C21 C22 C23 1.5(6) . . . . ?
C22 C21 C20 C19 -1.7(6) . . . . ?
N18 C19 C20 C21 -0.4(5) . . . . ?
C25 C19 C20 C21 173.6(3) . . . . ?
N12 C8 C9 C10 0.7(5) . . . . ?
C3 C8 C9 C10 -178.5(4) . . . . ?
N13 C14 C15 C16 0.0(4) . . . . ?
C7 C14 C15 C16 -179.1(4) . . . . ?
N12 N11 C10 C9 -1.0(5) . . . . ?
C8 C9 C10 N11 0.2(5) . . . . ?
N13 N17 C16 C15 -0.1(5) . . . . ?
C14 C15 C16 N17 0.1(5) . . . . ?
N29 C30 C31 C32 -0.5(5) . . . . ?
C23 C30 C31 C32 176.2(4) . . . . ?
N24 C25 C26 C27 0.5(5) . . . . ?
C19 C25 C26 C27 -173.4(4) . . . . ?
N29 N33 C32 C31 -0.8(5) . . . . ?
C30 C31 C32 N33 0.7(5) . . . . ?
N24 N28 C27 C26 1.4(5) . . . . ?
C25 C26 C27 N28 -1.1(5) . . . . ?

_refine_diff_density_max         0.420
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.073



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN'
_exptl_crystal_preparation       'Magnetic properties,Electrical Conductivity'
####################################################################### 
# 
# 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_str1_5MeCN_250K
_database_code_depnum_ccdc_archive 'CCDC 2085556'
loop_
_audit_author_name
_audit_author_address
'Okten Ungor'
;Florida State University 
United States of America
;
_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2021-07-05 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         ?
_chemical_formula_sum            'C67 H42.50 Fe N26.50'
_chemical_formula_weight         1296.16

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                   7.84970(10)
_cell_length_b                   13.8050(2)
_cell_length_c                   31.8342(4)
_cell_angle_alpha                99.3770(10)
_cell_angle_beta                 90.3830(10)
_cell_angle_gamma                92.5640(10)
_cell_volume                     3399.87(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    20351
_cell_measurement_theta_min      2.8260
_cell_measurement_theta_max      72.7210

_exptl_crystal_description       plate
_exptl_crystal_colour            dark-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.514
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.169
_exptl_absorpt_coefficient_mu    2.273
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.265
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      250(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            44556
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.814
_diffrn_reflns_theta_max         72.964
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             13071
_reflns_number_gt                10613
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.1878P)²+0.7905P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13071
_refine_ls_number_parameters     854
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0787
_refine_ls_wR_factor_ref         0.2583
_refine_ls_wR_factor_gt          0.2445
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.024
_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
Fe2 Fe 0.31512(6) 0.52260(4) 0.21265(2) 0.05819(19) Uani 1 1 d . . . . .
N19 N 0.6888(4) 0.4249(3) 0.21852(11) 0.0764(8) Uani 1 1 d . . . . .
H19 H 0.6886 0.3892 0.1930 0.092 Uiso 1 1 calc R U . . .
N6 N 0.2205(3) 0.3702(2) 0.21712(8) 0.0624(7) Uani 1 1 d . . . . .
N2 N 0.0887(3) 0.6085(2) 0.23005(9) 0.0599(6) Uani 1 1 d . . . . .
N11 N 0.2431(5) 0.4517(3) 0.14965(9) 0.0766(9) Uani 1 1 d . . . . .
N9 N 0.1999(4) 0.3108(3) 0.24667(9) 0.0716(8) Uani 1 1 d . . . . .
H9 H 0.2292 0.3285 0.2736 0.086 Uiso 1 1 calc R U . . .
N12 N -0.0565(4) 0.6290(3) 0.21143(11) 0.0750(8) Uani 1 1 d . . . . .
H12 H -0.0928 0.6010 0.1859 0.090 Uiso 1 1 calc R U . . .
C7 C 0.6172(4) 0.5257(2) 0.27320(10) 0.0580(7) Uani 1 1 d . . . . .
N14 N 0.5688(3) 0.4865(2) 0.23318(10) 0.0643(7) Uani 1 1 d . . . . .
C9 C 0.2457(4) 0.6640(2) 0.29406(10) 0.0557(7) Uani 1 1 d . . . . .
C10 C 0.0960(4) 0.6674(2) 0.26740(11) 0.0581(7) Uani 1 1 d . . . . .
C11 C 0.1637(5) 0.3150(3) 0.18106(11) 0.0706(9) Uani 1 1 d . . . . .
C13 C 0.7710(4) 0.4886(3) 0.28374(13) 0.0705(9) Uani 1 1 d . . . . .
H13 H 0.8340 0.5041 0.3097 0.085 Uiso 1 1 calc R U . . .
C14 C 0.5374(5) 0.6461(3) 0.33785(11) 0.0684(9) Uani 1 1 d . . . . .
H14 H 0.6400 0.6380 0.3526 0.082 Uiso 1 1 calc R U . . .
C15 C 0.5068(4) 0.5938(2) 0.29669(10) 0.0562(7) Uani 1 1 d . . . . .
N10 N 0.3813(4) 0.6295(3) 0.17030(11) 0.0787(9) Uani 1 1 d . . . . .
C17 C 0.8100(5) 0.4255(3) 0.24850(14) 0.0758(10) Uani 1 1 d . . . . .
H17 H 0.9082 0.3874 0.2454 0.091 Uiso 1 1 calc R U . . .
C18 C 0.2708(5) 0.7178(3) 0.33503(12) 0.0735(9) Uani 1 1 d . . . . .
C19 C 0.1300(6) 0.2215(3) 0.23050(14) 0.0813(10) Uani 1 1 d . . . . .
H19A H 0.1040 0.1689 0.2456 0.098 Uiso 1 1 calc R U . . .
N1A N 0.4294(5) 0.7244(3) 0.17391(15) 0.0977(11) Uani 1 1 d . . . . .
H1A H 0.4645 0.7623 0.1976 0.117 Uiso 1 1 calc R U . . .
C1B C -0.1387(5) 0.6983(3) 0.23715(18) 0.0893(13) Uani 1 1 d . . . . .
H1B H -0.2444 0.7240 0.2308 0.107 Uiso 1 1 calc R U . . .
C1C C -0.0463(5) 0.7252(3) 0.27333(16) 0.0823(11) Uani 1 1 d . . . . .
H1C H -0.0720 0.7725 0.2973 0.099 Uiso 1 1 calc R U . . .
C1D C 0.4218(6) 0.7077(3) 0.35645(12) 0.0758(10) Uani 1 1 d . . . . .
H1D H 0.4435 0.7442 0.3841 0.091 Uiso 1 1 calc R U . . .
C1E C 0.2641(7) 0.5005(3) 0.11641(12) 0.0910(14) Uani 1 1 d . . . . .
C1F C 0.1219(9) 0.3114(4) 0.10250(14) 0.1114(19) Uani 1 1 d . . . . .
H1F H 0.0714 0.2466 0.0986 0.134 Uiso 1 1 calc R U . . .
C1G C 0.1043(7) 0.2219(3) 0.18858(15) 0.0907(13) Uani 1 1 d . . . . .
H1G H 0.0558 0.1697 0.1682 0.109 Uiso 1 1 calc R U . . .
C1H C 0.3351(7) 0.6005(4) 0.12872(15) 0.0949(14) Uani 1 1 d . . . . .
C1I C 0.1751(6) 0.3598(3) 0.14282(12) 0.0812(11) Uani 1 1 d . . . . .
C1J C 0.1455(11) 0.3614(5) 0.06841(15) 0.136(3) Uani 1 1 d . . . . .
H1J H 0.1117 0.3309 0.0405 0.164 Uiso 1 1 calc R U . . .
C1K C 0.3547(10) 0.6773(5) 0.1063(2) 0.127(2) Uani 1 1 d . . . . .
H1K H 0.3304 0.6767 0.0770 0.153 Uiso 1 1 calc R U . . .
C1L C 0.2188(10) 0.4564(4) 0.07521(14) 0.118(2) Uani 1 1 d . . . . .
H1L H 0.2377 0.4907 0.0520 0.141 Uiso 1 1 calc R U . . .
N N 0.3615(3) 0.60395(19) 0.27542(8) 0.0531(6) Uani 1 1 d . . . . .
C1N C 0.0355(3) 0.3984(2) 0.43005(9) 0.0463(6) Uani 1 1 d . . . . .
H1N H -0.0220 0.4033 0.4042 0.056 Uiso 1 1 calc R U . . .
C1O C 0.2991(3) 0.4058(2) 0.47245(9) 0.0471(6) Uani 1 1 d . . . . .
H1O H 0.4197 0.4148 0.4751 0.057 Uiso 1 1 calc R U . . .
C1P C 0.2178(3) 0.41445(18) 0.43300(8) 0.0445(6) Uani 1 1 d . . . . .
C1Q C 0.3113(4) 0.4371(2) 0.39861(9) 0.0483(6) Uani 1 1 d . . . . .
C1R C -0.0554(3) 0.3764(2) 0.46334(9) 0.0467(6) Uani 1 1 d . . . . .
H1R H -0.1755 0.3655 0.4604 0.056 Uiso 1 1 calc R U . . .
C44 C 0.0261(3) 0.36929(19) 0.50324(8) 0.0443(5) Uani 1 1 d . . . . .
C1 C -0.0677(3) 0.3492(2) 0.53784(9) 0.0478(6) Uani 1 1 d . . . . .
N3 N -0.3944(3) 0.3227(2) 0.53486(10) 0.0675(7) Uani 1 1 d . . . . .
C30 C 0.4924(4) 0.4517(2) 0.40048(9) 0.0531(6) Uani 1 1 d . . . . .
N5 N 0.6385(4) 0.4620(2) 0.40189(10) 0.0675(7) Uani 1 1 d . . . . .
C1T C 0.2291(4) 0.4465(2) 0.35953(10) 0.0544(7) Uani 1 1 d . . . . .
C1U C 0.0100(4) 0.3436(2) 0.57783(10) 0.0551(7) Uani 1 1 d . . . . .
C1V C 0.2077(3) 0.3850(2) 0.50611(9) 0.0475(6) Uani 1 1 d . . . . .
H1V H 0.2652 0.3807 0.5321 0.057 Uiso 1 1 calc R U . . .
N7 N 0.1589(4) 0.4535(2) 0.32859(9) 0.0716(8) Uani 1 1 d . . . . .
N8 N 0.0696(4) 0.3393(3) 0.61023(10) 0.0769(9) Uani 1 1 d . . . . .
C22 C 0.0335(3) 0.8652(2) 0.54944(9) 0.0474(6) Uani 1 1 d . . . . .
H22 H 0.0904 0.8624 0.5756 0.057 Uiso 1 1 calc R U . . .
C23 C -0.1360(4) 0.8746(2) 0.47277(9) 0.0496(6) Uani 1 1 d . . . . .
H23 H -0.1929 0.8784 0.4467 0.059 Uiso 1 1 calc R U . . .
C24 C -0.1486(3) 0.84912(19) 0.54650(9) 0.0464(6) Uani 1 1 d . . . . .
C25 C -0.2289(3) 0.8544(2) 0.50648(9) 0.0492(6) Uani 1 1 d . . . . .
H25 H -0.3490 0.8437 0.5034 0.059 Uiso 1 1 calc R U . . .
C26 C 0.1256(3) 0.8843(2) 0.51564(9) 0.0476(6) Uani 1 1 d . . . . .
H26 H 0.2460 0.8940 0.5185 0.057 Uiso 1 1 calc R U . . .
C27 C 0.1394(4) 0.9110(2) 0.44079(10) 0.0528(6) Uani 1 1 d . . . . .
C28 C 0.0449(3) 0.89017(19) 0.47572(9) 0.0468(6) Uani 1 1 d . . . . .
C29 C 0.3189(4) 0.9254(2) 0.44174(11) 0.0590(7) Uani 1 1 d . . . . .
C2A C -0.2445(4) 0.8288(2) 0.58101(10) 0.0510(6) Uani 1 1 d . . . . .
C2B C -0.4255(4) 0.8125(2) 0.57846(10) 0.0578(7) Uani 1 1 d . . . . .
C2C C 0.0583(4) 0.9176(2) 0.40114(11) 0.0606(7) Uani 1 1 d . . . . .
C2D C -0.1709(4) 0.8255(3) 0.62180(11) 0.0616(7) Uani 1 1 d . . . . .
N15 N -0.5708(4) 0.7982(3) 0.57721(11) 0.0783(9) Uani 1 1 d . . . . .
N16 N 0.4648(4) 0.9370(3) 0.44147(12) 0.0823(9) Uani 1 1 d . . . . .
N17 N -0.0049(5) 0.9224(3) 0.36890(10) 0.0818(9) Uani 1 1 d . . . . .
N18 N -0.1191(5) 0.8222(3) 0.65527(11) 0.0885(10) Uani 1 1 d . . . . .
C2E C 0.4383(8) 0.1395(3) 0.06186(15) 0.0996(15) Uani 1 1 d . . . . .
H2E H 0.4642 0.1514 0.0915 0.119 Uiso 1 1 calc R U . . .
C2F C 0.3792(7) 0.1004(3) -0.02490(15) 0.0940(14) Uani 1 1 d . . . . .
H2F H 0.3598 0.0867 -0.0548 0.113 Uiso 1 1 calc R U . . .
C2G C 0.5069(7) 0.2062(3) 0.03597(13) 0.0899(13) Uani 1 1 d . . . . .
C32 C 0.2092(7) -0.0487(4) -0.01542(18) 0.1024(16) Uani 1 1 d . . . . .
C2H C 0.6070(9) 0.2911(3) 0.05316(15) 0.1024(16) Uani 1 1 d . . . . .
C2I C 0.4744(8) 0.1800(4) -0.00840(16) 0.1050(17) Uani 1 1 d . . . . .
H2I H 0.5223 0.2208 -0.0270 0.126 Uiso 1 1 calc R U . . .
C31 C 0.1615(9) -0.0716(4) -0.0599(2) 0.135(3) Uani 1 1 d . . . . .
C2J C 0.3053(8) 0.0347(3) 0.00131(17) 0.1029(16) Uani 1 1 d . . . . .
C2K C 0.3387(8) 0.0606(4) 0.04592(16) 0.0980(14) Uani 1 1 d . . . . .
H2K H 0.2890 0.0210 0.0648 0.118 Uiso 1 1 calc R U . . .
C2L C 0.6760(10) 0.3563(4) 0.02742(17) 0.121(2) Uani 1 1 d . . . . .
N1D N 0.7300(13) 0.4078(4) 0.00576(18) 0.174(3) Uani 1 1 d . . . . .
C2M C 0.6351(9) 0.3163(3) 0.09779(16) 0.1083(18) Uani 1 1 d . . . . .
C2N C 0.1307(9) -0.1150(5) 0.0096(3) 0.124(2) Uani 1 1 d . . . . .
N2O N 0.0709(10) -0.1674(5) 0.0299(3) 0.160(3) Uani 1 1 d . . . . .
N1 N 0.6552(9) 0.3352(4) 0.13355(14) 0.1319(19) Uani 1 1 d . . . . .
N4 N 0.1240(10) -0.0877(5) -0.0950(2) 0.162(3) Uani 1 1 d . . . . .
C2Y C 0.4157(9) 0.7536(5) 0.1351(2) 0.126(2) Uani 1 1 d . . . . .
H2Y H 0.4447 0.8176 0.1293 0.151 Uiso 1 1 calc R U . . .
C2 C -0.2493(4) 0.3336(2) 0.53579(9) 0.0510(6) Uani 1 1 d . . . . .
N1S N -0.4867(8) 0.8383(4) 0.2584(2) 0.1318(18) Uani 1 1 d . . . . .
C1S C -0.4623(12) 0.8930(6) 0.2889(3) 0.145(3) Uani 1 1 d . . . . .
C2S C -0.4233(19) 0.9656(9) 0.3293(3) 0.228(6) Uani 1 1 d . . . . .
H2S1 H -0.4330 0.9315 0.3540 0.341 Uiso 1 1 calc R U . . .
H2S2 H -0.5046 1.0180 0.3319 0.341 Uiso 1 1 calc R U . . .
H2S3 H -0.3071 0.9941 0.3282 0.341 Uiso 1 1 calc R U . . .
C9S C 0.5995(6) 0.2688(4) 0.31684(15) 0.0905(12) Uani 1 1 d . . . . .
C10S C 0.7659(6) 0.2548(4) 0.33092(17) 0.1015(14) Uani 1 1 d . . . . .
H10A H 0.8467 0.3000 0.3197 0.152 Uiso 1 1 calc R U . . .
H10B H 0.7958 0.1869 0.3208 0.152 Uiso 1 1 calc R U . . .
H10C H 0.7709 0.2678 0.3621 0.152 Uiso 1 1 calc R U . . .
N5S N 0.4672(6) 0.2841(5) 0.30749(17) 0.134(2) Uani 1 1 d . . . . .
N3S N -0.1637(8) 0.5777(5) 0.12405(18) 0.139(2) Uani 1 1 d . . . . .
C5S C -0.1760(9) 0.6021(5) 0.0920(2) 0.120(2) Uani 1 1 d . . . . .
C6S C -0.1796(14) 0.6324(6) 0.0506(2) 0.162(3) Uani 1 1 d . . . . .
H6S1 H -0.0764 0.6118 0.0352 0.243 Uiso 1 1 calc R U . . .
H6S2 H -0.1844 0.7041 0.0542 0.243 Uiso 1 1 calc R U . . .
H6S3 H -0.2803 0.6018 0.0345 0.243 Uiso 1 1 calc R U . . .
C4S C -0.4032(13) 0.1488(7) 0.1942(3) 0.115(3) Uiso 0.604(6) 1 d D . P A -1
H4S1 H -0.4911 0.1958 0.2031 0.173 Uiso 0.604(6) 1 calc R U P A -1
H4S2 H -0.3186 0.1782 0.1770 0.173 Uiso 0.604(6) 1 calc R U P A -1
H4S3 H -0.3470 0.1319 0.2195 0.173 Uiso 0.604(6) 1 calc R U P A -1
C3S C -0.4787(16) 0.0634(8) 0.1701(4) 0.130(4) Uiso 0.604(6) 1 d D . P A -1
N2S N -0.556(2) -0.0020(10) 0.1499(5) 0.209(6) Uiso 0.604(6) 1 d D . P A -1
C8S C 0.1474(19) -0.0358(11) 0.2693(5) 0.135(4) Uiso 0.5 1 d . . P . .
H8S1 H 0.2195 -0.0300 0.2447 0.203 Uiso 0.5 1 calc R U P . .
H8S2 H 0.1440 -0.1038 0.2746 0.203 Uiso 0.5 1 calc R U P . .
H8S3 H 0.1946 0.0079 0.2944 0.203 Uiso 0.5 1 calc R U P . .
N4S N -0.145(2) 0.0181(13) 0.2498(5) 0.177(5) Uiso 0.5 1 d . . P . .
C7S C -0.015(2) -0.0097(11) 0.2611(5) 0.130(4) Uiso 0.5 1 d . . P . .
N2T N -1.091(2) -0.1263(12) 0.1449(5) 0.148(5) Uiso 0.396(6) 1 d D . P A -2
C3T C -0.954(2) -0.0908(16) 0.1467(7) 0.159(7) Uiso 0.396(6) 1 d D . P A -2
C4T C -0.798(3) -0.0308(19) 0.1550(9) 0.194(10) Uiso 0.396(6) 1 d D . P A -2
H4T1 H -0.7596 -0.0310 0.1843 0.291 Uiso 0.396(6) 1 calc R U P A -2
H4T2 H -0.8191 0.0368 0.1512 0.291 Uiso 0.396(6) 1 calc R U P A -2
H4T3 H -0.7106 -0.0573 0.1352 0.291 Uiso 0.396(6) 1 calc R U P A -2


_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
Fe2 N11 2.144(3) . ?
Fe2 N 2.147(3) . ?
Fe2 N14 2.195(3) . ?
Fe2 N10 2.203(3) . ?
Fe2 N2 2.204(3) . ?
Fe2 N6 2.227(3) . ?
N19 N14 1.333(4) . ?
N19 C17 1.342(5) . ?
N19 H19 0.8800 . ?
N6 C11 1.332(4) . ?
N6 N9 1.351(4) . ?
N2 C10 1.326(4) . ?
N2 N12 1.344(4) . ?
N11 C1I 1.337(6) . ?
N11 C1E 1.351(5) . ?
N9 C19 1.347(6) . ?
N9 H9 0.8800 . ?
N12 C1B 1.345(6) . ?
N12 H12 0.8800 . ?
C7 N14 1.346(4) . ?
C7 C13 1.392(5) . ?
C7 C15 1.431(5) . ?
C9 N 1.334(4) . ?
C9 C18 1.400(5) . ?
C9 C10 1.452(5) . ?
C10 C1C 1.398(5) . ?
C11 C1G 1.406(6) . ?
C11 C1I 1.454(5) . ?
C13 C17 1.349(6) . ?
C13 H13 0.9500 . ?
C14 C1D 1.345(6) . ?
C14 C15 1.403(5) . ?
C14 H14 0.9500 . ?
C15 N 1.347(4) . ?
N10 N1A 1.334(5) . ?
N10 C1H 1.361(6) . ?
C17 H17 0.9500 . ?
C18 C1D 1.387(6) . ?
C19 C1G 1.349(6) . ?
C19 H19A 0.9500 . ?
N1A C2Y 1.365(7) . ?
N1A H1A 0.8800 . ?
C1B C1C 1.348(7) . ?
C1B H1B 0.9500 . ?
C1C H1C 0.9500 . ?
C1D H1D 0.9500 . ?
C1E C1L 1.390(7) . ?
C1E C1H 1.456(7) . ?
C1F C1J 1.388(8) . ?
C1F C1I 1.399(6) . ?
C1F H1F 0.9500 . ?
C1G H1G 0.9500 . ?
C1H C1K 1.374(7) . ?
C1J C1L 1.392(9) . ?
C1J H1J 0.9500 . ?
C1K C2Y 1.346(9) . ?
C1K H1K 0.9500 . ?
C1L H1L 0.9500 . ?
C1N C1R 1.349(4) . ?
C1N C1P 1.438(4) . ?
C1N H1N 0.9500 . ?
C1O C1V 1.355(4) . ?
C1O C1P 1.430(4) . ?
C1O H1O 0.9500 . ?
C1P C1Q 1.392(4) . ?
C1Q C1T 1.425(4) . ?
C1Q C30 1.427(4) . ?
C1R C44 1.438(4) . ?
C1R H1R 0.9500 . ?
C44 C1 1.387(4) . ?
C44 C1V 1.433(4) . ?
C1 C1U 1.423(4) . ?
C1 C2 1.432(4) . ?
N3 C2 1.142(4) . ?
C30 N5 1.149(4) . ?
C1T N7 1.145(4) . ?
C1U N8 1.141(4) . ?
C1V H1V 0.9500 . ?
C22 C26 1.355(4) . ?
C22 C24 1.437(4) . ?
C22 H22 0.9500 . ?
C23 C25 1.360(4) . ?
C23 C28 1.427(4) . ?
C23 H23 0.9500 . ?
C24 C2A 1.394(4) . ?
C24 C25 1.431(4) . ?
C25 H25 0.9500 . ?
C26 C28 1.432(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.402(4) . ?
C27 C29 1.414(4) . ?
C27 C2C 1.428(5) . ?
C29 N16 1.149(5) . ?
C2A C2D 1.426(4) . ?
C2A C2B 1.428(4) . ?
C2B N15 1.148(4) . ?
C2C N17 1.150(5) . ?
C2D N18 1.146(5) . ?
C2E C2K 1.339(7) . ?
C2E C2G 1.423(7) . ?
C2E H2E 0.9500 . ?
C2F C2I 1.333(7) . ?
C2F C2J 1.435(8) . ?
C2F H2F 0.9500 . ?
C2G C2H 1.412(7) . ?
C2G C2I 1.418(6) . ?
C32 C2J 1.377(7) . ?
C32 C2N 1.431(10) . ?
C32 C31 1.443(9) . ?
C2H C2L 1.407(9) . ?
C2H C2M 1.420(6) . ?
C2I H2I 0.9500 . ?
C31 N4 1.136(8) . ?
C2J C2K 1.426(7) . ?
C2K H2K 0.9500 . ?
C2L N1D 1.139(8) . ?
C2M N1 1.134(6) . ?
C2N N2O 1.134(10) . ?
C2Y H2Y 0.9500 . ?
N1S C1S 1.137(9) . ?
C1S C2S 1.517(13) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C9S N5S 1.117(6) . ?
C9S C10S 1.410(6) . ?
C10S H10A 0.9800 . ?
C10S H10B 0.9800 . ?
C10S H10C 0.9800 . ?
N3S C5S 1.130(7) . ?
C5S C6S 1.445(9) . ?
C6S H6S1 0.9800 . ?
C6S H6S2 0.9800 . ?
C6S H6S3 0.9800 . ?
C4S C3S 1.403(7) . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
C3S N2S 1.164(8) . ?
C8S C7S 1.37(2) . ?
C8S H8S1 0.9800 . ?
C8S H8S2 0.9800 . ?
C8S H8S3 0.9800 . ?
N4S C7S 1.18(2) . ?
N2T C3T 1.155(8) . ?
C3T C4T 1.446(8) . ?
C4T H4T1 0.9800 . ?
C4T H4T2 0.9800 . ?
C4T H4T3 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 Fe2 N 173.22(11) . . ?
N11 Fe2 N14 113.87(12) . . ?
N Fe2 N14 72.79(10) . . ?
N11 Fe2 N10 74.10(14) . . ?
N Fe2 N10 103.89(12) . . ?
N14 Fe2 N10 101.35(12) . . ?
N11 Fe2 N2 100.49(11) . . ?
N Fe2 N2 72.83(10) . . ?
N14 Fe2 N2 145.62(11) . . ?
N10 Fe2 N2 86.71(11) . . ?
N11 Fe2 N6 72.51(12) . . ?
N Fe2 N6 109.66(10) . . ?
N14 Fe2 N6 89.19(10) . . ?
N10 Fe2 N6 146.45(12) . . ?
N2 Fe2 N6 102.43(10) . . ?
N14 N19 C17 109.9(3) . . ?
N14 N19 H19 125.0 . . ?
C17 N19 H19 125.0 . . ?
C11 N6 N9 104.2(3) . . ?
C11 N6 Fe2 116.5(2) . . ?
N9 N6 Fe2 139.4(2) . . ?
C10 N2 N12 105.1(3) . . ?
C10 N2 Fe2 116.3(2) . . ?
N12 N2 Fe2 138.0(2) . . ?
C1I N11 C1E 119.4(4) . . ?
C1I N11 Fe2 120.8(2) . . ?
C1E N11 Fe2 119.9(3) . . ?
C19 N9 N6 112.9(3) . . ?
C19 N9 H9 123.5 . . ?
N6 N9 H9 123.5 . . ?
N2 N12 C1B 110.6(3) . . ?
N2 N12 H12 124.7 . . ?
C1B N12 H12 124.7 . . ?
N14 C7 C13 110.5(3) . . ?
N14 C7 C15 117.2(3) . . ?
C13 C7 C15 132.3(3) . . ?
N19 N14 C7 106.0(3) . . ?
N19 N14 Fe2 137.2(3) . . ?
C7 N14 Fe2 116.3(2) . . ?
N C9 C18 122.1(3) . . ?
N C9 C10 113.0(3) . . ?
C18 C9 C10 124.9(3) . . ?
N2 C10 C1C 111.4(3) . . ?
N2 C10 C9 117.3(3) . . ?
C1C C10 C9 131.2(3) . . ?
N6 C11 C1G 110.6(3) . . ?
N6 C11 C1I 116.5(4) . . ?
C1G C11 C1I 132.9(4) . . ?
C17 C13 C7 104.0(3) . . ?
C17 C13 H13 128.0 . . ?
C7 C13 H13 128.0 . . ?
C1D C14 C15 120.2(3) . . ?
C1D C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
N C15 C14 120.7(3) . . ?
N C15 C7 113.1(3) . . ?
C14 C15 C7 126.2(3) . . ?
N1A N10 C1H 105.7(4) . . ?
N1A N10 Fe2 138.0(3) . . ?
C1H N10 Fe2 115.1(3) . . ?
N19 C17 C13 109.6(3) . . ?
N19 C17 H17 125.2 . . ?
C13 C17 H17 125.2 . . ?
C1D C18 C9 118.2(3) . . ?
N9 C19 C1G 106.2(4) . . ?
N9 C19 H19A 126.9 . . ?
C1G C19 H19A 126.9 . . ?
N10 N1A C2Y 109.4(5) . . ?
N10 N1A H1A 125.3 . . ?
C2Y N1A H1A 125.3 . . ?
N12 C1B C1C 108.7(3) . . ?
N12 C1B H1B 125.6 . . ?
C1C C1B H1B 125.6 . . ?
C1B C1C C10 104.1(4) . . ?
C1B C1C H1C 128.0 . . ?
C10 C1C H1C 128.0 . . ?
C14 C1D C18 119.6(3) . . ?
C14 C1D H1D 120.2 . . ?
C18 C1D H1D 120.2 . . ?
N11 C1E C1L 121.2(5) . . ?
N11 C1E C1H 113.3(4) . . ?
C1L C1E C1H 125.5(4) . . ?
C1J C1F C1I 117.5(5) . . ?
C1J C1F H1F 121.2 . . ?
C1I C1F H1F 121.2 . . ?
C19 C1G C11 106.1(4) . . ?
C19 C1G H1G 126.9 . . ?
C11 C1G H1G 126.9 . . ?
N10 C1H C1K 110.8(5) . . ?
N10 C1H C1E 117.4(4) . . ?
C1K C1H C1E 131.6(5) . . ?
N11 C1I C1F 122.9(4) . . ?
N11 C1I C11 113.7(3) . . ?
C1F C1I C11 123.4(4) . . ?
C1F C1J C1L 119.8(5) . . ?
C1F C1J H1J 120.1 . . ?
C1L C1J H1J 120.1 . . ?
C2Y C1K C1H 104.8(6) . . ?
C2Y C1K H1K 127.6 . . ?
C1H C1K H1K 127.6 . . ?
C1E C1L C1J 119.2(5) . . ?
C1E C1L H1L 120.4 . . ?
C1J C1L H1L 120.4 . . ?
C9 N C15 119.2(3) . . ?
C9 N Fe2 120.4(2) . . ?
C15 N Fe2 120.3(2) . . ?
C1R C1N C1P 121.2(2) . . ?
C1R C1N H1N 119.4 . . ?
C1P C1N H1N 119.4 . . ?
C1V C1O C1P 121.3(2) . . ?
C1V C1O H1O 119.4 . . ?
C1P C1O H1O 119.4 . . ?
C1Q C1P C1O 121.3(2) . . ?
C1Q C1P C1N 121.1(2) . . ?
C1O C1P C1N 117.5(2) . . ?
C1P C1Q C1T 121.0(3) . . ?
C1P C1Q C30 122.2(3) . . ?
C1T C1Q C30 116.8(3) . . ?
C1N C1R C44 121.3(2) . . ?
C1N C1R H1R 119.4 . . ?
C44 C1R H1R 119.4 . . ?
C1 C44 C1V 121.2(2) . . ?
C1 C44 C1R 121.3(2) . . ?
C1V C44 C1R 117.5(2) . . ?
C44 C1 C1U 122.3(3) . . ?
C44 C1 C2 122.2(3) . . ?
C1U C1 C2 115.5(3) . . ?
N5 C30 C1Q 179.0(4) . . ?
N7 C1T C1Q 178.2(3) . . ?
N8 C1U C1 178.8(3) . . ?
C1O C1V C44 121.2(2) . . ?
C1O C1V H1V 119.4 . . ?
C44 C1V H1V 119.4 . . ?
C26 C22 C24 121.3(3) . . ?
C26 C22 H22 119.3 . . ?
C24 C22 H22 119.3 . . ?
C25 C23 C28 121.4(3) . . ?
C25 C23 H23 119.3 . . ?
C28 C23 H23 119.3 . . ?
C2A C24 C25 120.9(3) . . ?
C2A C24 C22 121.8(3) . . ?
C25 C24 C22 117.3(3) . . ?
C23 C25 C24 121.1(3) . . ?
C23 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C22 C26 C28 121.2(3) . . ?
C22 C26 H26 119.4 . . ?
C28 C26 H26 119.4 . . ?
C28 C27 C29 123.3(3) . . ?
C28 C27 C2C 121.3(3) . . ?
C29 C27 C2C 115.3(3) . . ?
C27 C28 C23 121.0(3) . . ?
C27 C28 C26 121.5(3) . . ?
C23 C28 C26 117.5(3) . . ?
N16 C29 C27 178.4(4) . . ?
C24 C2A C2D 122.9(3) . . ?
C24 C2A C2B 122.3(3) . . ?
C2D C2A C2B 114.8(3) . . ?
N15 C2B C2A 178.4(4) . . ?
N17 C2C C27 179.0(4) . . ?
N18 C2D C2A 176.8(4) . . ?
C2K C2E C2G 122.3(4) . . ?
C2K C2E H2E 118.8 . . ?
C2G C2E H2E 118.8 . . ?
C2I C2F C2J 121.8(4) . . ?
C2I C2F H2F 119.1 . . ?
C2J C2F H2F 119.1 . . ?
C2H C2G C2I 122.0(5) . . ?
C2H C2G C2E 122.1(4) . . ?
C2I C2G C2E 115.9(4) . . ?
C2J C32 C2N 124.1(6) . . ?
C2J C32 C31 122.6(6) . . ?
C2N C32 C31 113.0(5) . . ?
C2L C2H C2G 122.0(4) . . ?
C2L C2H C2M 117.2(5) . . ?
C2G C2H C2M 120.8(5) . . ?
C2F C2I C2G 122.4(5) . . ?
C2F C2I H2I 118.8 . . ?
C2G C2I H2I 118.8 . . ?
N4 C31 C32 178.7(7) . . ?
C32 C2J C2K 121.8(6) . . ?
C32 C2J C2F 122.3(5) . . ?
C2K C2J C2F 115.9(5) . . ?
C2E C2K C2J 121.5(5) . . ?
C2E C2K H2K 119.2 . . ?
C2J C2K H2K 119.2 . . ?
N1D C2L C2H 178.4(7) . . ?
N1 C2M C2H 178.7(7) . . ?
N2O C2N C32 178.8(8) . . ?
C1K C2Y N1A 109.3(5) . . ?
C1K C2Y H2Y 125.4 . . ?
N1A C2Y H2Y 125.4 . . ?
N3 C2 C1 178.6(4) . . ?
N1S C1S C2S 178.1(10) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N5S C9S C10S 176.2(7) . . ?
C9S C10S H10A 109.5 . . ?
C9S C10S H10B 109.5 . . ?
H10A C10S H10B 109.5 . . ?
C9S C10S H10C 109.5 . . ?
H10A C10S H10C 109.5 . . ?
H10B C10S H10C 109.5 . . ?
N3S C5S C6S 176.1(9) . . ?
C5S C6S H6S1 109.5 . . ?
C5S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
C5S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
N2S C3S C4S 173.1(16) . . ?
C7S C8S H8S1 109.5 . . ?
C7S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
C7S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?
N4S C7S C8S 171.4(18) . . ?
N2T C3T C4T 168(3) . . ?
C3T C4T H4T1 109.5 . . ?
C3T C4T H4T2 109.5 . . ?
H4T1 C4T H4T2 109.5 . . ?
C3T C4T H4T3 109.5 . . ?
H4T1 C4T H4T3 109.5 . . ?
H4T2 C4T H4T3 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
C11 N6 N9 C19 -1.1(4) . . . . ?
Fe2 N6 N9 C19 178.8(3) . . . . ?
C10 N2 N12 C1B -1.0(4) . . . . ?
Fe2 N2 N12 C1B -171.7(3) . . . . ?
C17 N19 N14 C7 -0.2(4) . . . . ?
C17 N19 N14 Fe2 -170.8(3) . . . . ?
C13 C7 N14 N19 0.5(4) . . . . ?
C15 C7 N14 N19 -178.8(3) . . . . ?
C13 C7 N14 Fe2 173.4(2) . . . . ?
C15 C7 N14 Fe2 -5.9(4) . . . . ?
N12 N2 C10 C1C 1.0(4) . . . . ?
Fe2 N2 C10 C1C 174.1(3) . . . . ?
N12 N2 C10 C9 -177.4(3) . . . . ?
Fe2 N2 C10 C9 -4.3(4) . . . . ?
N C9 C10 N2 3.4(4) . . . . ?
C18 C9 C10 N2 -177.1(3) . . . . ?
N C9 C10 C1C -174.6(4) . . . . ?
C18 C9 C10 C1C 4.9(6) . . . . ?
N9 N6 C11 C1G 1.3(4) . . . . ?
Fe2 N6 C11 C1G -178.6(3) . . . . ?
N9 N6 C11 C1I -178.2(3) . . . . ?
Fe2 N6 C11 C1I 1.9(4) . . . . ?
N14 C7 C13 C17 -0.6(4) . . . . ?
C15 C7 C13 C17 178.5(4) . . . . ?
C1D C14 C15 N -0.5(5) . . . . ?
C1D C14 C15 C7 -179.6(3) . . . . ?
N14 C7 C15 N 4.1(4) . . . . ?
C13 C7 C15 N -175.0(3) . . . . ?
N14 C7 C15 C14 -176.8(3) . . . . ?
C13 C7 C15 C14 4.2(6) . . . . ?
N14 N19 C17 C13 -0.2(5) . . . . ?
C7 C13 C17 N19 0.4(4) . . . . ?
N C9 C18 C1D 0.2(5) . . . . ?
C10 C9 C18 C1D -179.2(3) . . . . ?
N6 N9 C19 C1G 0.4(5) . . . . ?
C1H N10 N1A C2Y -0.8(5) . . . . ?
Fe2 N10 N1A C2Y -166.7(4) . . . . ?
N2 N12 C1B C1C 0.6(5) . . . . ?
N12 C1B C1C C10 0.0(5) . . . . ?
N2 C10 C1C C1B -0.6(5) . . . . ?
C9 C10 C1C C1B 177.5(4) . . . . ?
C15 C14 C1D C18 1.2(6) . . . . ?
C9 C18 C1D C14 -1.1(6) . . . . ?
C1I N11 C1E C1L -1.0(7) . . . . ?
Fe2 N11 C1E C1L 179.9(4) . . . . ?
C1I N11 C1E C1H 178.5(4) . . . . ?
Fe2 N11 C1E C1H -0.6(5) . . . . ?
N9 C19 C1G C11 0.5(5) . . . . ?
N6 C11 C1G C19 -1.2(5) . . . . ?
C1I C11 C1G C19 178.3(4) . . . . ?
N1A N10 C1H C1K 0.1(6) . . . . ?
Fe2 N10 C1H C1K 169.7(4) . . . . ?
N1A N10 C1H C1E -175.4(4) . . . . ?
Fe2 N10 C1H C1E -5.8(5) . . . . ?
N11 C1E C1H N10 4.3(6) . . . . ?
C1L C1E C1H N10 -176.2(5) . . . . ?
N11 C1E C1H C1K -170.1(6) . . . . ?
C1L C1E C1H C1K 9.4(10) . . . . ?
C1E N11 C1I C1F -0.9(7) . . . . ?
Fe2 N11 C1I C1F 178.2(4) . . . . ?
C1E N11 C1I C11 178.6(4) . . . . ?
Fe2 N11 C1I C11 -2.4(5) . . . . ?
C1J C1F C1I N11 1.6(9) . . . . ?
C1J C1F C1I C11 -177.8(6) . . . . ?
N6 C11 C1I N11 0.2(5) . . . . ?
C1G C11 C1I N11 -179.2(4) . . . . ?
N6 C11 C1I C1F 179.6(4) . . . . ?
C1G C11 C1I C1F 0.2(8) . . . . ?
C1I C1F C1J C1L -0.4(10) . . . . ?
N10 C1H C1K C2Y 0.7(8) . . . . ?
C1E C1H C1K C2Y 175.3(6) . . . . ?
N11 C1E C1L C1J 2.1(9) . . . . ?
C1H C1E C1L C1J -177.3(6) . . . . ?
C1F C1J C1L C1E -1.4(11) . . . . ?
C18 C9 N C15 0.6(5) . . . . ?
C10 C9 N C15 -179.9(3) . . . . ?
C18 C9 N Fe2 179.6(3) . . . . ?
C10 C9 N Fe2 -0.9(3) . . . . ?
C14 C15 N C9 -0.4(4) . . . . ?
C7 C15 N C9 178.8(3) . . . . ?
C14 C15 N Fe2 -179.5(2) . . . . ?
C7 C15 N Fe2 -0.3(3) . . . . ?
C1V C1O C1P C1Q 179.1(3) . . . . ?
C1V C1O C1P C1N -1.2(4) . . . . ?
C1R C1N C1P C1Q 180.0(3) . . . . ?
C1R C1N C1P C1O 0.3(4) . . . . ?
C1O C1P C1Q C1T -179.4(3) . . . . ?
C1N C1P C1Q C1T 0.9(4) . . . . ?
C1O C1P C1Q C30 0.8(4) . . . . ?
C1N C1P C1Q C30 -178.9(3) . . . . ?
C1P C1N C1R C44 0.7(4) . . . . ?
C1N C1R C44 C1 178.3(3) . . . . ?
C1N C1R C44 C1V -0.9(4) . . . . ?
C1V C44 C1 C1U 0.4(4) . . . . ?
C1R C44 C1 C1U -178.8(3) . . . . ?
C1V C44 C1 C2 179.8(3) . . . . ?
C1R C44 C1 C2 0.6(4) . . . . ?
C1P C1O C1V C44 1.0(4) . . . . ?
C1 C44 C1V C1O -179.2(3) . . . . ?
C1R C44 C1V C1O 0.0(4) . . . . ?
C26 C22 C24 C2A 179.6(3) . . . . ?
C26 C22 C24 C25 -0.2(4) . . . . ?
C28 C23 C25 C24 0.7(4) . . . . ?
C2A C24 C25 C23 179.7(3) . . . . ?
C22 C24 C25 C23 -0.4(4) . . . . ?
C24 C22 C26 C28 0.6(4) . . . . ?
C29 C27 C28 C23 -178.9(3) . . . . ?
C2C C27 C28 C23 0.2(4) . . . . ?
C29 C27 C28 C26 1.5(4) . . . . ?
C2C C27 C28 C26 -179.4(3) . . . . ?
C25 C23 C28 C27 -179.9(3) . . . . ?
C25 C23 C28 C26 -0.3(4) . . . . ?
C22 C26 C28 C27 179.3(3) . . . . ?
C22 C26 C28 C23 -0.4(4) . . . . ?
C25 C24 C2A C2D -178.2(3) . . . . ?
C22 C24 C2A C2D 2.0(4) . . . . ?
C25 C24 C2A C2B 0.0(4) . . . . ?
C22 C24 C2A C2B -179.8(3) . . . . ?
C2K C2E C2G C2H 177.7(5) . . . . ?
C2K C2E C2G C2I -4.7(8) . . . . ?
C2I C2G C2H C2L 2.0(9) . . . . ?
C2E C2G C2H C2L 179.4(6) . . . . ?
C2I C2G C2H C2M 179.0(5) . . . . ?
C2E C2G C2H C2M -3.7(8) . . . . ?
C2J C2F C2I C2G -1.0(8) . . . . ?
C2H C2G C2I C2F -179.6(5) . . . . ?
C2E C2G C2I C2F 2.9(8) . . . . ?
C2N C32 C2J C2K 1.8(8) . . . . ?
C31 C32 C2J C2K 174.4(5) . . . . ?
C2N C32 C2J C2F -178.8(5) . . . . ?
C31 C32 C2J C2F -6.1(8) . . . . ?
C2I C2F C2J C32 -178.9(5) . . . . ?
C2I C2F C2J C2K 0.6(8) . . . . ?
C2G C2E C2K C2J 4.6(8) . . . . ?
C32 C2J C2K C2E 177.1(5) . . . . ?
C2F C2J C2K C2E -2.4(8) . . . . ?
C1H C1K C2Y N1A -1.2(8) . . . . ?
N10 N1A C2Y C1K 1.3(7) . . . . ?

_refine_diff_density_max         0.653
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.077



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeCN'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties,Electrical resistivity'
####################################################################### 
# 
# 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_str4_2Acetone_300K
_database_code_depnum_ccdc_archive 'CCDC 2085558'
loop_
_audit_author_name
_audit_author_address
'Okten Ungor'
;Florida State University 
United States of America
;
_audit_update_record             
;
2021-05-24 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;

_audit_creation_date             2021-04-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2015/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C38 H26 Fe N10), 8(C12 H4 N4), 4(C3 H6 O)'
_chemical_formula_sum            'C184 H108 Fe2 N52 O4'
_chemical_formula_weight         3222.92
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x+, y+, z+'
'-x+, -y+, -z+'

_cell_length_a                   10.0677(4)
_cell_length_b                   10.2216(3)
_cell_length_c                   39.5788(11)
_cell_angle_alpha                86.570(2)
_cell_angle_beta                 85.352(2)
_cell_angle_gamma                88.743(3)
_cell_volume                     4051.7(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12430
_cell_measurement_temperature    297(3)
_cell_measurement_theta_max      72.2790
_cell_measurement_theta_min      2.3580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.044
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.100a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1660
_exptl_crystal_size_max          0.332
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.086
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.816
_diffrn_reflns_Laue_measured_fraction_max 0.768
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            27110
_diffrn_reflns_point_group_measured_fraction_full 0.816
_diffrn_reflns_point_group_measured_fraction_max 0.768
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.699
_diffrn_reflns_theta_min         2.244
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.816
_diffrn_measured_fraction_theta_max 0.768
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  23.00   0.50    7.24    --  -47.45  77.00  62.00  186
  2  ω    -19.00  20.00   0.50    7.24    --   47.45 -77.00 -63.00   78
  3  ω   -159.00 -81.00   0.50    7.24    --  -86.25 -77.00 -63.00  156
  4  ω    -82.00 -31.00   0.50    7.24    --  -86.25  77.00  62.00  102
  5  ω    136.00 162.00   0.50    7.24    --   97.53  77.00  62.00   52
  6  ω     44.00  99.00   0.50    7.24    --   97.53 -77.00 -63.00  110
  7  ω   -120.00 -87.00   0.50    7.24    --  -47.45-125.00-150.00   66
  8  ω   -120.00 -92.00   0.50    7.24    --  -47.45 -57.00 -60.00   56
  9  ω   -119.00 -82.00   0.50    7.24    --  -47.45 -57.00 -30.00   74
 10  ω     85.00 116.00   0.50    7.24    --   47.45  57.00 120.00   62
 11  ω   -157.00-109.00   0.50    7.24    --  -86.25 -77.00  60.00   96
 12  ω    -45.00 -19.00   0.50    7.24    --  -86.25   0.00 120.00   52
 13  ω    -49.00 -24.00   0.50    7.24    --  -86.25  61.00 -90.00   50
 14  ω    -54.00 -20.00   0.50    7.24    --  -86.25   0.00  60.00   68
 15  ω     25.00  53.00   0.50    7.24    --   97.53 -30.00   0.00   56
 16  ω     24.00  52.00   0.50    7.24    --   97.53 -30.00 -90.00   56
 17  ω     97.00 123.00   0.50    7.24    --   97.53  61.00 -30.00   52
 18  ω     26.00  71.00   0.50    7.24    --   97.53 -45.00-180.00   90
 19  ω     31.00  70.00   0.50    7.24    --   97.53 -45.00 -30.00   78
 20  ω     26.00  51.00   0.50    7.24    --   97.53 -45.00   0.00   50
 21  ω     24.00  49.00   0.50    7.24    --   97.53 -30.00-180.00   50
 22  ω     25.00  50.00   0.50    7.24    --   97.53 -30.00  60.00   50
 23  ω     23.00  53.00   0.50    7.24    --   97.53 -30.00 -60.00   60
 24  ω    141.00 167.00   0.50    7.24    --   97.53  61.00 -30.00   52
 25  ω     24.00  50.00   0.50    7.24    --   97.53 -30.00 -30.00   52
 26  ω     24.00  49.00   0.50    7.24    --   97.53 -30.00  90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0433118000
_diffrn_orient_matrix_UB_12      0.1372748000
_diffrn_orient_matrix_UB_13      0.0112299000
_diffrn_orient_matrix_UB_21      -0.0613040000
_diffrn_orient_matrix_UB_22      -0.0614704000
_diffrn_orient_matrix_UB_23      0.0340515000
_diffrn_orient_matrix_UB_31      0.1339668000
_diffrn_orient_matrix_UB_32      0.0132798000
_diffrn_orient_matrix_UB_33      0.0156377000
_diffrn_oxdiff_digest_frames     
;
01e6825ad0b62b3e5058b631ad90f856ea019046287
;
_diffrn_oxdiff_digest_hkl        
;
015ecd689bad30bcc7244c6ffa2ca4b6a994c1
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11344
_reflns_number_total             12402
_reflns_odcompleteness_completeness 83.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.100a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.100a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.100a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1094
_refine_ls_number_reflns         12402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0720
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1010P)²+9.2437P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2368
_refine_ls_wR_factor_ref         0.2393
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N008(H008), N009(H009), N00A(H00A), C00I(H00I), N00J(H00J), C00L(H00L),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00V(H00V), C010(H010),
 C013(H013), C018(H018), C01B(H01B), C01D(H01D), C01E(H01E), C01L(H01L),
 C01M(H01M), C01Q(H01Q), C01V(H01V), C01X(H01X), C01Y(H01Y), C01Z(H01Z),
 C020(H020), C027(H027), C028(H028), C02A(H02A), C02C(H02C), C02D(H02D),
 C02F(H02F), C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K),
 C02L(H02L), C02R(H02R), C02S(H02S), C02W(H02W), C02Y(H02Y), C030(H030)
2.b Idealised Me refined as rotating group:
 C03A(H03A,H03B,H03C), C03B(H03D,H03E,H03F), C03C(H03G,H03H,H03I), C1(H1A,H1B,
 H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe01 Fe 0.07732(7) 0.11628(6) 0.25041(2) 0.0345(2) Uani 1 1 d . . . . .
N002 N 0.0100(4) 0.2876(3) 0.23224(9) 0.0394(8) Uani 1 1 d . . . . .
N003 N 0.1429(4) -0.0682(3) 0.25227(9) 0.0411(9) Uani 1 1 d . . . . .
N004 N -0.1058(4) 0.0632(3) 0.26689(8) 0.0371(8) Uani 1 1 d . . . . .
N005 N 0.0818(4) 0.1473(3) 0.29711(9) 0.0385(8) Uani 1 1 d . . . . .
N006 N 0.2607(4) 0.1854(4) 0.24988(9) 0.0436(9) Uani 1 1 d . . . . .
N007 N 0.0771(4) 0.0824(3) 0.20370(9) 0.0392(8) Uani 1 1 d . . . . .
N008 N 0.4148(4) 0.2672(4) 0.27958(10) 0.0494(10) Uani 1 1 d . . . . .
H008 H 0.4528 0.2927 0.2967 0.059 Uiso 1 1 calc R . . . .
N009 N -0.0431(4) 0.4123(4) 0.18738(10) 0.0482(10) Uani 1 1 d . . . . .
H009 H -0.0554 0.4360 0.1666 0.058 Uiso 1 1 calc R . . . .
N00A N -0.2563(4) 0.0358(4) 0.31101(9) 0.0467(10) Uani 1 1 d . . . . .
H00A H -0.2923 0.0363 0.3315 0.056 Uiso 1 1 calc R . . . .
C00B C -0.0335(5) 0.4087(4) 0.24368(12) 0.0425(11) Uani 1 1 d . . . . .
C00C C 0.3035(5) 0.2562(4) 0.50146(12) 0.0436(11) Uani 1 1 d . . . . .
C00D C -0.2219(5) 0.0158(4) 0.25532(11) 0.0376(10) Uani 1 1 d . . . . .
C00E C 0.0026(5) 0.2952(4) 0.19891(10) 0.0391(10) Uani 1 1 d . . . . .
C00F C 0.1844(5) -0.1672(5) 0.27489(13) 0.0484(12) Uani 1 1 d . . . . .
C00G C 0.0182(5) 0.5631(4) 0.03017(11) 0.0400(10) Uani 1 1 d . . . . .
C00H C 0.2934(5) 0.2149(4) 0.28023(12) 0.0426(11) Uani 1 1 d . . . . .
C00I C -0.0650(5) 0.3810(4) 0.00226(11) 0.0419(10) Uani 1 1 d . . . . .
H00I H -0.1077 0.3009 0.0038 0.050 Uiso 1 1 calc R . . . .
N00J N 0.1995(5) -0.2442(4) 0.22326(12) 0.0582(12) Uani 1 1 d . . . . .
H00J H 0.2138 -0.2936 0.2064 0.070 Uiso 1 1 calc R . . . .
N00K N 0.3891(6) 0.5940(5) 0.02595(14) 0.0718(14) Uani 1 1 d . . . . .
C00L C 0.1985(5) 0.1727(5) 0.00553(13) 0.0521(12) Uani 1 1 d . . . . .
H00L H 0.1728 0.1398 0.0274 0.062 Uiso 1 1 calc R . . . .
C00M C -0.4097(5) 0.0344(4) 0.47144(11) 0.0407(11) Uani 1 1 d . . . . .
C00N C 0.0395(5) 0.1781(4) 0.18093(11) 0.0405(10) Uani 1 1 d . . . . .
C00O C -0.1315(5) 0.0728(4) 0.30043(11) 0.0408(10) Uani 1 1 d . . . . .
C00P C -0.5322(5) -0.0277(4) 0.46766(11) 0.0428(11) Uani 1 1 d . . . . .
H00P H -0.5536 -0.0467 0.4461 0.051 Uiso 1 1 calc R . . . .
C00Q C 0.1770(5) 0.1977(5) 0.49895(13) 0.0498(12) Uani 1 1 d . . . . .
H00Q H 0.1517 0.1780 0.4778 0.060 Uiso 1 1 calc R . . . .
C00R C -0.0486(5) 0.4423(4) 0.03106(11) 0.0427(11) Uani 1 1 d . . . . .
H00R H -0.0819 0.4041 0.0519 0.051 Uiso 1 1 calc R . . . .
C00S C -0.6190(5) -0.0601(4) 0.49498(11) 0.0420(10) Uani 1 1 d . . . . .
H00S H -0.6987 -0.0999 0.4916 0.050 Uiso 1 1 calc R . . . .
C00T C 0.2591(5) 0.2980(4) 0.00068(12) 0.0451(11) Uani 1 1 d . . . . .
C00U C -0.3159(5) -0.0028(4) 0.28339(11) 0.0441(11) Uani 1 1 d . . . . .
C00V C 0.2582(5) 0.2517(5) 0.56265(13) 0.0501(12) Uani 1 1 d . . . . .
H00V H 0.2846 0.2691 0.5839 0.060 Uiso 1 1 calc R . . . .
C00W C 0.1943(5) 0.1927(4) 0.30901(11) 0.0438(11) Uani 1 1 d . . . . .
C00X C 0.3702(5) 0.2195(5) 0.22735(12) 0.0472(12) Uani 1 1 d . . . . .
C00Y C 0.3866(5) 0.2885(4) 0.47241(12) 0.0445(11) Uani 1 1 d . . . . .
N00Z N 0.1414(6) 0.8512(6) 0.06157(16) 0.0829(17) Uani 1 1 d . . . . .
C010 C 0.3410(5) 0.2802(4) 0.53448(13) 0.0478(12) Uani 1 1 d . . . . .
H010 H 0.4237 0.3160 0.5368 0.057 Uiso 1 1 calc R . . . .
C011 C 0.1309(5) 0.1953(5) 0.56009(14) 0.0519(13) Uani 1 1 d . . . . .
C012 C -0.3176(5) 0.0644(4) 0.44358(12) 0.0453(11) Uani 1 1 d . . . . .
C013 C 0.0430(5) 0.1576(5) 0.14680(12) 0.0523(13) Uani 1 1 d . . . . .
H013 H 0.0167 0.2237 0.1314 0.063 Uiso 1 1 calc R . . . .
C014 C 0.2110(5) 0.1501(5) -0.05523(13) 0.0481(12) Uani 1 1 d . . . . .
C015 C 0.1182(5) -0.0362(4) 0.19278(12) 0.0434(11) Uani 1 1 d . . . . .
N016 N 0.6114(5) 0.3992(5) 0.47158(14) 0.0703(14) Uani 1 1 d . . . . .
C017 C 0.5110(6) 0.3497(5) 0.47289(12) 0.0483(12) Uani 1 1 d . . . . .
C018 C -0.0223(6) 0.1369(5) 0.35347(12) 0.0524(13) Uani 1 1 d . . . . .
H018 H -0.0964 0.1182 0.3684 0.063 Uiso 1 1 calc R . . . .
C019 C 0.0948(6) 0.7503(6) 0.06081(13) 0.0553(13) Uani 1 1 d . . . . .
C01A C -0.1930(6) 0.1227(5) 0.44654(13) 0.0514(13) Uani 1 1 d . . . . .
C01B C -0.2522(5) -0.0140(5) 0.22299(12) 0.0455(11) Uani 1 1 d . . . . .
H01B H -0.1904 -0.0019 0.2043 0.055 Uiso 1 1 calc R . . . .
C01C C 0.1537(5) -0.1189(4) 0.22186(12) 0.0455(11) Uani 1 1 d . . . . .
C01D C 0.1777(5) 0.1012(5) -0.02099(13) 0.0518(12) Uani 1 1 d . . . . .
H01D H 0.1411 0.0185 -0.0170 0.062 Uiso 1 1 calc R . . . .
C01E C 0.2691(5) 0.2774(5) -0.05993(13) 0.0490(12) Uani 1 1 d . . . . .
H01E H 0.2904 0.3129 -0.0818 0.059 Uiso 1 1 calc R . . . .
C01F C 0.0339(5) 0.6274(5) 0.06058(12) 0.0472(11) Uani 1 1 d . . . . .
C01G C 0.2189(5) -0.2776(5) 0.25647(15) 0.0568(14) Uani 1 1 d . . . . .
C01H C 0.4671(5) 0.2720(5) 0.24624(13) 0.0511(12) Uani 1 1 d . . . . .
C01I C -0.0259(5) 0.1208(4) 0.31909(11) 0.0425(11) Uani 1 1 d . . . . .
C01J C 0.3424(5) 0.4935(5) 0.02615(13) 0.0505(12) Uani 1 1 d . . . . .
C01K C -0.0667(5) 0.4880(5) 0.21540(13) 0.0495(12) Uani 1 1 d . . . . .
C01L C 0.2935(5) 0.3472(5) -0.03308(13) 0.0468(11) Uani 1 1 d . . . . .
H01L H 0.3335 0.4285 -0.0369 0.056 Uiso 1 1 calc R . . . .
C01M C 0.0933(6) 0.1706(5) 0.52713(14) 0.0527(12) Uani 1 1 d . . . . .
H01M H 0.0102 0.1355 0.5249 0.063 Uiso 1 1 calc R . . . .
N01N N 0.0944(7) -0.1570(5) -0.07148(15) 0.0845(17) Uani 1 1 d . . . . .
N01O N -0.0905(6) 0.1680(5) 0.44777(14) 0.0737(14) Uani 1 1 d . . . . .
C01P C 0.2553(6) 0.3156(6) 0.06227(15) 0.0606(14) Uani 1 1 d . . . . .
C01Q C -0.4414(5) -0.0520(5) 0.27991(14) 0.0575(14) Uani 1 1 d . . . . .
H01Q H -0.5033 -0.0654 0.2985 0.069 Uiso 1 1 calc R . . . .
C01R C 0.1360(6) -0.0532(6) -0.07641(15) 0.0621(15) Uani 1 1 d . . . . .
N01S N -0.3606(6) 0.0228(6) 0.38235(12) 0.0756(15) Uani 1 1 d . . . . .
C01T C 0.4949(6) 0.9598(6) -0.03309(17) 0.0682(17) Uani 1 1 d . . . . .
N01U N -0.0479(7) 0.5185(6) 0.11815(13) 0.0833(17) Uani 1 1 d . . . . .
C01V C 0.0861(6) 0.0374(6) 0.13583(13) 0.0610(15) Uani 1 1 d . . . . .
H01V H 0.0900 0.0226 0.1128 0.073 Uiso 1 1 calc R . . . .
C01W C 0.2825(5) 0.3687(5) 0.02850(13) 0.0494(12) Uani 1 1 d . . . . .
C01X C -0.4694(6) -0.0798(6) 0.24795(15) 0.0646(15) Uani 1 1 d . . . . .
H01X H -0.5529 -0.1119 0.2447 0.078 Uiso 1 1 calc R . . . .
C01Y C 0.2027(6) 0.2093(5) 0.34299(12) 0.0532(13) Uani 1 1 d . . . . .
H01Y H 0.2806 0.2389 0.3508 0.064 Uiso 1 1 calc R . . . .
C01Z C -0.3757(6) -0.0614(5) 0.21963(14) 0.0584(14) Uani 1 1 d . . . . .
H01Z H -0.3986 -0.0820 0.1983 0.070 Uiso 1 1 calc R . . . .
C020 C 0.3934(6) 0.2105(6) 0.19276(14) 0.0602(14) Uani 1 1 d . . . . .
H020 H 0.3295 0.1765 0.1802 0.072 Uiso 1 1 calc R . . . .
C021 C 1.0589(7) 0.5170(5) 0.46659(19) 0.0678(16) Uani 1 1 d . . . . .
C022 C -0.0095(6) 0.5670(5) 0.09245(13) 0.0558(13) Uani 1 1 d . . . . .
C023 C 0.0427(6) 0.1699(5) 0.58893(15) 0.0595(14) Uani 1 1 d . . . . .
C024 C 0.1879(6) 0.0755(5) -0.08225(13) 0.0532(13) Uani 1 1 d . . . . .
C025 C -0.3447(5) 0.0407(5) 0.40982(13) 0.0529(13) Uani 1 1 d . . . . .
C026 C 0.3485(6) 0.2670(5) 0.43925(14) 0.0567(13) Uani 1 1 d . . . . .
C027 C 0.0926(6) 0.1811(5) 0.36526(12) 0.0571(14) Uani 1 1 d . . . . .
H027 H 0.0963 0.1919 0.3883 0.069 Uiso 1 1 calc R . . . .
C028 C -0.0457(6) 0.4568(5) 0.27588(14) 0.0556(13) Uani 1 1 d . . . . .
H028 H -0.0232 0.4053 0.2948 0.067 Uiso 1 1 calc R . . . .
O029 O 0.2589(7) -0.3853(6) 0.16628(17) 0.119(2) Uani 1 1 d . . . . .
C02A C 0.1951(6) -0.1697(6) 0.30973(14) 0.0600(14) Uani 1 1 d . . . . .
H02A H 0.1733 -0.0967 0.3221 0.072 Uiso 1 1 calc R . . . .
N02B N 0.2379(7) 0.2759(7) 0.08986(15) 0.095(2) Uani 1 1 d . . . . .
C02C C 0.1236(6) -0.0616(6) 0.15870(13) 0.0598(15) Uani 1 1 d . . . . .
H02C H 0.1517 -0.1432 0.1514 0.072 Uiso 1 1 calc R . . . .
C02D C -0.1169(6) 0.6157(5) 0.21833(17) 0.0656(16) Uani 1 1 d . . . . .
H02D H -0.1413 0.6676 0.1997 0.079 Uiso 1 1 calc R . . . .
N02E N 0.1107(7) 0.2074(6) 0.64844(16) 0.0878(17) Uani 1 1 d . . . . .
C02F C -0.0921(7) 0.5830(6) 0.27874(16) 0.0700(17) Uani 1 1 d . . . . .
H02F H -0.1000 0.6182 0.3000 0.084 Uiso 1 1 calc R . . . .
C02G C 0.5890(6) 0.3152(6) 0.23085(17) 0.0679(16) Uani 1 1 d . . . . .
H02G H 0.6532 0.3495 0.2433 0.082 Uiso 1 1 calc R . . . .
C02H C 0.4537(6) 0.9153(6) 0.02740(19) 0.0737(19) Uani 1 1 d . . . . .
H02H H 0.4236 0.8601 0.0458 0.088 Uiso 1 1 calc R . . . .
C02I C -0.1278(7) 0.6597(6) 0.25055(19) 0.0790(19) Uani 1 1 d . . . . .
H02I H -0.1605 0.7443 0.2537 0.095 Uiso 1 1 calc R . . . .
C02J C 0.9260(7) 0.4679(5) 0.4737(2) 0.0714(18) Uani 1 1 d . . . . .
H02J H 0.8778 0.4471 0.4557 0.086 Uiso 1 1 calc R . . . .
C02K C 0.8711(7) 0.4517(6) 0.5048(2) 0.0733(18) Uani 1 1 d . . . . .
H02K H 0.7852 0.4193 0.5084 0.088 Uiso 1 1 calc R . . . .
C02L C 0.5130(7) 0.2529(7) 0.17731(16) 0.0740(18) Uani 1 1 d . . . . .
H02L H 0.5304 0.2473 0.1540 0.089 Uiso 1 1 calc R . . . .
C02M C 0.2079(7) 0.1247(6) -0.11674(16) 0.0652(15) Uani 1 1 d . . . . .
C02N C 0.4877(7) 0.9165(7) -0.06547(19) 0.0776(19) Uani 1 1 d . . . . .
N02O N 1.0009(9) 0.4815(7) 0.3812(2) 0.114(2) Uani 1 1 d . . . . .
N02P N 0.3216(7) 0.2541(7) 0.41242(15) 0.0925(19) Uani 1 1 d . . . . .
C02Q C 0.0804(7) 0.1904(6) 0.62208(17) 0.0667(16) Uani 1 1 d . . . . .
C02R C 0.2393(7) -0.2849(7) 0.32501(18) 0.081(2) Uani 1 1 d . . . . .
H02R H 0.2472 -0.2896 0.3483 0.097 Uiso 1 1 calc R . . . .
C02S C 0.6097(7) 0.3045(7) 0.19628(18) 0.081(2) Uani 1 1 d . . . . .
H02S H 0.6899 0.3323 0.1852 0.097 Uiso 1 1 calc R . . . .
C02T C 1.1190(8) 0.5314(6) 0.4344(2) 0.082(2) Uani 1 1 d . . . . .
C02U C 0.4392(8) 0.7906(9) -0.0712(2) 0.093(2) Uani 1 1 d . . . . .
N02V N 0.2226(8) 0.1646(7) -0.14421(15) 0.097(2) Uani 1 1 d . . . . .
C02W C 0.2637(7) -0.3946(6) 0.2723(2) 0.080(2) Uani 1 1 d . . . . .
H02W H 0.2862 -0.4681 0.2602 0.095 Uiso 1 1 calc R . . . .
C02X C -0.0879(7) 0.1224(6) 0.58601(18) 0.0751(18) Uani 1 1 d . . . . .
C02Y C 0.4482(6) 0.8769(6) -0.0038(2) 0.0728(18) Uani 1 1 d . . . . .
H02Y H 0.4137 0.7953 -0.0070 0.087 Uiso 1 1 calc R . . . .
C02Z C 1.0531(9) 0.5035(7) 0.4049(2) 0.091(2) Uani 1 1 d . . . . .
C030 C 0.2726(8) -0.3951(7) 0.3067(2) 0.087(2) Uani 1 1 d . . . . .
H030 H 0.3017 -0.4711 0.3182 0.104 Uiso 1 1 calc R . . . .
N031 N 0.5639(8) 1.0599(9) -0.1190(2) 0.125(3) Uani 1 1 d . . . . .
N032 N 0.4017(8) 0.6892(9) -0.0755(2) 0.124(3) Uani 1 1 d . . . . .
C033 C 0.5296(8) 0.9973(8) -0.0951(2) 0.091(2) Uani 1 1 d . . . . .
C034 C 0.3692(9) -0.3947(7) 0.1521(2) 0.089(2) Uani 1 1 d . . . . .
O035 O 0.5440(8) 0.3772(9) 0.33031(19) 0.153(3) Uani 1 1 d . . . . .
N036 N 1.3612(9) 0.6124(9) 0.4226(3) 0.133(3) Uani 1 1 d . . . . .
C037 C 1.2530(10) 0.5778(8) 0.4276(3) 0.099(3) Uani 1 1 d . . . . .
N038 N -0.1913(7) 0.0857(7) 0.5833(2) 0.109(2) Uani 1 1 d . . . . .
C039 C 0.5979(8) 0.4452(9) 0.3473(2) 0.093(2) Uani 1 1 d . . . . .
C03A C 0.4891(11) -0.3625(10) 0.1697(3) 0.125(3) Uani 1 1 d . . . . .
H03A H 0.5151 -0.2743 0.1631 0.187 Uiso 1 1 calc GR . . . .
H03B H 0.5610 -0.4219 0.1634 0.187 Uiso 1 1 calc GR . . . .
H03C H 0.4685 -0.3708 0.1938 0.187 Uiso 1 1 calc GR . . . .
C03B C 0.3835(12) -0.4302(12) 0.1166(3) 0.146(4) Uani 1 1 d . . . . .
H03D H 0.3247 -0.5006 0.1136 0.220 Uiso 1 1 calc GR . . . .
H03E H 0.4739 -0.4577 0.1108 0.220 Uiso 1 1 calc GR . . . .
H03F H 0.3614 -0.3556 0.1021 0.220 Uiso 1 1 calc GR . . . .
C03C C 0.6027(13) 0.5917(13) 0.3401(4) 0.169(5) Uani 1 1 d . . . . .
H03G H 0.5758 0.6135 0.3177 0.253 Uiso 1 1 calc GR . . . .
H03H H 0.6919 0.6208 0.3416 0.253 Uiso 1 1 calc GR . . . .
H03I H 0.5435 0.6340 0.3565 0.253 Uiso 1 1 calc GR . . . .
C1 C 0.6544(14) 0.4049(13) 0.3794(3) 0.162(5) Uani 1 1 d . . . . .
H1A H 0.6177 0.3225 0.3880 0.243 Uiso 1 1 calc GR . . . .
H1B H 0.6331 0.4701 0.3955 0.243 Uiso 1 1 calc GR . . . .
H1C H 0.7495 0.3958 0.3755 0.243 Uiso 1 1 calc GR . . . .


_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
Fe01 N002 1.980(4) . ?
Fe01 N003 1.984(4) . ?
Fe01 N004 1.981(4) . ?
Fe01 N005 1.898(3) . ?
Fe01 N006 1.990(4) . ?
Fe01 N007 1.901(4) . ?
N002 C00B 1.393(5) . ?
N002 C00E 1.325(6) . ?
N003 C00F 1.390(6) . ?
N003 C01C 1.334(6) . ?
N004 C00D 1.396(6) . ?
N004 C00O 1.341(5) . ?
N005 C00W 1.363(6) . ?
N005 C01I 1.356(6) . ?
N006 C00H 1.324(6) . ?
N006 C00X 1.397(6) . ?
N007 C00N 1.359(6) . ?
N007 C015 1.356(6) . ?
N008 C00H 1.343(6) . ?
N008 C01H 1.379(6) . ?
N009 C00E 1.340(6) . ?
N009 C01K 1.392(6) . ?
N00A C00O 1.347(6) . ?
N00A C00U 1.370(6) . ?
C00B C01K 1.401(7) . ?
C00B C028 1.389(7) . ?
C00C C00Q 1.432(7) . ?
C00C C00Y 1.393(7) . ?
C00C C010 1.426(7) . ?
C00D C00U 1.407(6) . ?
C00D C01B 1.392(6) . ?
C00E C00N 1.455(6) . ?
C00F C01G 1.402(7) . ?
C00F C02A 1.390(8) . ?
C00G C00I 1.422(6) 2_565 ?
C00G C00R 1.416(6) . ?
C00G C01F 1.427(6) . ?
C00H C00W 1.462(6) . ?
C00I C00G 1.422(6) 2_565 ?
C00I C00R 1.356(6) . ?
N00J C01C 1.352(6) . ?
N00J C01G 1.367(7) . ?
N00K C01J 1.138(6) . ?
C00L C00T 1.426(7) . ?
C00L C01D 1.346(7) . ?
C00M C00P 1.422(7) . ?
C00M C00S 1.424(6) 2_456 ?
C00M C012 1.405(6) . ?
C00N C013 1.377(6) . ?
C00O C01I 1.452(7) . ?
C00P C00S 1.364(6) . ?
C00Q C01M 1.361(7) . ?
C00S C00M 1.424(6) 2_456 ?
C00T C01L 1.418(7) . ?
C00T C01W 1.391(7) . ?
C00U C01Q 1.390(7) . ?
C00V C010 1.358(7) . ?
C00V C011 1.430(8) . ?
C00W C01Y 1.375(7) . ?
C00X C01H 1.410(7) . ?
C00X C020 1.378(7) . ?
C00Y C017 1.414(7) . ?
C00Y C026 1.427(7) . ?
N00Z C019 1.144(7) . ?
C011 C01M 1.426(8) . ?
C011 C023 1.403(7) . ?
C012 C01A 1.417(8) . ?
C012 C025 1.421(7) . ?
C013 C01V 1.378(8) . ?
C014 C01D 1.432(7) . ?
C014 C01E 1.434(7) . ?
C014 C024 1.387(7) . ?
C015 C01C 1.450(7) . ?
C015 C02C 1.385(7) . ?
N016 C017 1.137(7) . ?
C018 C01I 1.384(6) . ?
C018 C027 1.377(8) . ?
C019 C01F 1.412(8) . ?
C01A N01O 1.146(7) . ?
C01B C01Z 1.365(7) . ?
C01E C01L 1.356(7) . ?
C01F C022 1.412(7) . ?
C01G C02W 1.399(8) . ?
C01H C02G 1.394(8) . ?
C01J C01W 1.418(7) . ?
C01K C02D 1.397(7) . ?
N01N C01R 1.149(7) . ?
C01P C01W 1.420(8) . ?
C01P N02B 1.143(8) . ?
C01Q C01X 1.366(8) . ?
C01R C024 1.426(8) . ?
N01S C025 1.138(7) . ?
C01T C02H 1.425(9) 2_675 ?
C01T C02N 1.389(10) . ?
C01T C02Y 1.447(8) . ?
N01U C022 1.146(7) . ?
C01V C02C 1.383(8) . ?
C01X C01Z 1.411(8) . ?
C01Y C027 1.383(8) . ?
C020 C02L 1.373(8) . ?
C021 C02J 1.440(10) . ?
C021 C02K 1.438(9) 2_766 ?
C021 C02T 1.366(10) . ?
C023 C02Q 1.423(10) . ?
C023 C02X 1.428(10) . ?
C024 C02M 1.426(8) . ?
C026 N02P 1.133(7) . ?
C028 C02F 1.370(8) . ?
O029 C034 1.207(10) . ?
C02A C02R 1.373(8) . ?
C02D C02I 1.373(9) . ?
N02E C02Q 1.135(9) . ?
C02F C02I 1.392(9) . ?
C02G C02S 1.377(9) . ?
C02H C01T 1.425(9) 2_675 ?
C02H C02Y 1.324(10) . ?
C02J C02K 1.311(10) . ?
C02K C021 1.438(9) 2_766 ?
C02L C02S 1.407(10) . ?
C02M N02V 1.137(8) . ?
C02N C02U 1.423(12) . ?
C02N C033 1.433(11) . ?
N02O C02Z 1.148(10) . ?
C02R C030 1.395(10) . ?
C02T C02Z 1.434(12) . ?
C02T C037 1.439(13) . ?
C02U N032 1.138(10) . ?
C02W C030 1.373(10) . ?
C02X N038 1.130(9) . ?
N031 C033 1.143(9) . ?
C034 C03A 1.493(12) . ?
C034 C03B 1.470(11) . ?
O035 C039 1.167(9) . ?
N036 C037 1.151(11) . ?
C039 C03C 1.508(14) . ?
C039 C1 1.466(13) . ?

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
N002 Fe01 N003 160.57(15) . . ?
N002 Fe01 N004 91.00(15) . . ?
N002 Fe01 N006 91.14(16) . . ?
N003 Fe01 N006 92.42(16) . . ?
N004 Fe01 N003 91.89(15) . . ?
N004 Fe01 N006 160.80(15) . . ?
N005 Fe01 N002 101.23(15) . . ?
N005 Fe01 N003 98.20(15) . . ?
N005 Fe01 N004 80.55(15) . . ?
N005 Fe01 N006 80.31(16) . . ?
N005 Fe01 N007 178.44(17) . . ?
N007 Fe01 N002 80.03(15) . . ?
N007 Fe01 N003 80.55(16) . . ?
N007 Fe01 N004 100.38(15) . . ?
N007 Fe01 N006 98.79(15) . . ?
C00B N002 Fe01 139.5(3) . . ?
C00E N002 Fe01 114.0(3) . . ?
C00E N002 C00B 106.4(4) . . ?
C00F N003 Fe01 141.6(3) . . ?
C01C N003 Fe01 112.6(3) . . ?
C01C N003 C00F 105.7(4) . . ?
C00D N004 Fe01 141.2(3) . . ?
C00O N004 Fe01 113.0(3) . . ?
C00O N004 C00D 105.8(3) . . ?
C00W N005 Fe01 120.4(3) . . ?
C01I N005 Fe01 120.2(3) . . ?
C01I N005 C00W 119.4(4) . . ?
C00H N006 Fe01 113.3(3) . . ?
C00H N006 C00X 105.7(4) . . ?
C00X N006 Fe01 140.9(3) . . ?
C00N N007 Fe01 120.2(3) . . ?
C015 N007 Fe01 120.2(3) . . ?
C015 N007 C00N 119.6(4) . . ?
C00H N008 C01H 106.8(4) . . ?
C00E N009 C01K 106.8(4) . . ?
C00O N00A C00U 107.9(4) . . ?
N002 C00B C01K 107.7(4) . . ?
C028 C00B N002 131.8(5) . . ?
C028 C00B C01K 120.5(4) . . ?
C00Y C00C C00Q 120.7(5) . . ?
C00Y C00C C010 121.4(5) . . ?
C010 C00C C00Q 117.9(4) . . ?
N004 C00D C00U 108.0(4) . . ?
C01B C00D N004 131.2(4) . . ?
C01B C00D C00U 120.8(4) . . ?
N002 C00E N009 112.6(4) . . ?
N002 C00E C00N 117.0(4) . . ?
N009 C00E C00N 130.3(4) . . ?
N003 C00F C01G 108.0(5) . . ?
N003 C00F C02A 131.2(5) . . ?
C02A C00F C01G 120.9(5) . . ?
C00I C00G C01F 121.7(4) 2_565 . ?
C00R C00G C00I 117.2(4) . 2_565 ?
C00R C00G C01F 121.0(4) . . ?
N006 C00H N008 113.2(4) . . ?
N006 C00H C00W 117.8(4) . . ?
N008 C00H C00W 129.0(4) . . ?
C00R C00I C00G 121.3(4) . 2_565 ?
C01C N00J C01G 107.0(4) . . ?
C01D C00L C00T 121.3(5) . . ?
C00P C00M C00S 117.1(4) . 2_456 ?
C012 C00M C00P 121.9(4) . . ?
C012 C00M C00S 120.9(5) . 2_456 ?
N007 C00N C00E 108.7(4) . . ?
N007 C00N C013 121.3(4) . . ?
C013 C00N C00E 129.9(4) . . ?
N004 C00O N00A 111.8(4) . . ?
N004 C00O C01I 117.4(4) . . ?
N00A C00O C01I 130.8(4) . . ?
C00S C00P C00M 121.5(4) . . ?
C01M C00Q C00C 120.9(5) . . ?
C00I C00R C00G 121.5(4) . . ?
C00P C00S C00M 121.4(5) . 2_456 ?
C01L C00T C00L 118.0(4) . . ?
C01W C00T C00L 120.3(5) . . ?
C01W C00T C01L 121.8(4) . . ?
N00A C00U C00D 106.4(4) . . ?
N00A C00U C01Q 132.2(4) . . ?
C01Q C00U C00D 121.4(4) . . ?
C010 C00V C011 120.9(5) . . ?
N005 C00W C00H 108.2(4) . . ?
N005 C00W C01Y 121.6(4) . . ?
C01Y C00W C00H 130.2(5) . . ?
N006 C00X C01H 107.7(4) . . ?
C020 C00X N006 131.8(5) . . ?
C020 C00X C01H 120.5(5) . . ?
C00C C00Y C017 123.8(4) . . ?
C00C C00Y C026 121.7(5) . . ?
C017 C00Y C026 114.5(4) . . ?
C00V C010 C00C 121.2(5) . . ?
C01M C011 C00V 118.1(5) . . ?
C023 C011 C00V 121.2(5) . . ?
C023 C011 C01M 120.6(5) . . ?
C00M C012 C01A 123.4(4) . . ?
C00M C012 C025 121.9(5) . . ?
C01A C012 C025 114.7(4) . . ?
C00N C013 C01V 118.7(5) . . ?
C01D C014 C01E 117.0(4) . . ?
C024 C014 C01D 120.6(5) . . ?
C024 C014 C01E 122.4(5) . . ?
N007 C015 C01C 108.4(4) . . ?
N007 C015 C02C 121.2(5) . . ?
C02C C015 C01C 130.3(4) . . ?
N016 C017 C00Y 176.6(5) . . ?
C027 C018 C01I 119.1(5) . . ?
N00Z C019 C01F 178.1(6) . . ?
N01O C01A C012 177.4(5) . . ?
C01Z C01B C00D 117.6(4) . . ?
N003 C01C N00J 112.3(5) . . ?
N003 C01C C015 118.2(4) . . ?
N00J C01C C015 129.5(4) . . ?
C00L C01D C014 121.3(5) . . ?
C01L C01E C014 121.4(5) . . ?
C019 C01F C00G 123.0(4) . . ?
C019 C01F C022 116.7(4) . . ?
C022 C01F C00G 120.2(5) . . ?
N00J C01G C00F 107.0(4) . . ?
N00J C01G C02W 131.3(6) . . ?
C02W C01G C00F 121.7(6) . . ?
N008 C01H C00X 106.5(4) . . ?
N008 C01H C02G 131.9(5) . . ?
C02G C01H C00X 121.6(5) . . ?
N005 C01I C00O 108.9(4) . . ?
N005 C01I C018 121.0(5) . . ?
C018 C01I C00O 130.1(4) . . ?
N00K C01J C01W 176.6(6) . . ?
N009 C01K C00B 106.4(4) . . ?
N009 C01K C02D 131.5(5) . . ?
C02D C01K C00B 122.1(5) . . ?
C01E C01L C00T 121.0(4) . . ?
C00Q C01M C011 121.0(5) . . ?
N02B C01P C01W 177.0(6) . . ?
C01X C01Q C00U 116.8(5) . . ?
N01N C01R C024 179.5(6) . . ?
C02H C01T C02Y 118.0(6) 2_675 . ?
C02N C01T C02H 122.3(6) . 2_675 ?
C02N C01T C02Y 119.6(7) . . ?
C013 C01V C02C 120.7(5) . . ?
C00T C01W C01J 124.2(5) . . ?
C00T C01W C01P 121.5(5) . . ?
C01J C01W C01P 114.1(5) . . ?
C01Q C01X C01Z 122.2(5) . . ?
C00W C01Y C027 118.6(5) . . ?
C01B C01Z C01X 121.1(5) . . ?
C02L C020 C00X 118.5(6) . . ?
C02K C021 C02J 117.0(7) 2_766 . ?
C02T C021 C02J 122.6(7) . . ?
C02T C021 C02K 120.4(7) . 2_766 ?
N01U C022 C01F 178.4(7) . . ?
C011 C023 C02Q 121.2(6) . . ?
C011 C023 C02X 121.1(6) . . ?
C02Q C023 C02X 117.7(5) . . ?
C014 C024 C01R 120.6(5) . . ?
C014 C024 C02M 122.5(5) . . ?
C01R C024 C02M 116.8(5) . . ?
N01S C025 C012 177.0(6) . . ?
N02P C026 C00Y 177.2(6) . . ?
C018 C027 C01Y 120.4(5) . . ?
C02F C028 C00B 117.6(5) . . ?
C02R C02A C00F 117.0(6) . . ?
C01V C02C C015 118.4(5) . . ?
C02I C02D C01K 115.7(5) . . ?
C028 C02F C02I 121.4(6) . . ?
C02S C02G C01H 116.6(6) . . ?
C02Y C02H C01T 120.8(6) . 2_675 ?
C02D C02I C02F 122.7(5) . . ?
C02K C02J C021 121.8(6) . . ?
C02J C02K C021 121.3(7) . 2_766 ?
C020 C02L C02S 120.8(6) . . ?
N02V C02M C024 179.3(8) . . ?
C01T C02N C02U 122.4(7) . . ?
C01T C02N C033 121.2(7) . . ?
C02U C02N C033 116.4(8) . . ?
N02E C02Q C023 179.6(8) . . ?
C02A C02R C030 122.2(7) . . ?
C02G C02S C02L 122.0(5) . . ?
C021 C02T C02Z 122.7(7) . . ?
C021 C02T C037 122.2(8) . . ?
C02Z C02T C037 115.1(8) . . ?
N032 C02U C02N 179.1(11) . . ?
C030 C02W C01G 116.5(6) . . ?
N038 C02X C023 179.1(9) . . ?
C02H C02Y C01T 121.1(6) . . ?
N02O C02Z C02T 179.7(11) . . ?
C02W C030 C02R 121.9(6) . . ?
N031 C033 C02N 178.8(10) . . ?
O029 C034 C03A 120.7(8) . . ?
O029 C034 C03B 119.0(9) . . ?
C03B C034 C03A 120.2(9) . . ?
N036 C037 C02T 178.4(10) . . ?
O035 C039 C03C 122.1(10) . . ?
O035 C039 C1 125.9(10) . . ?
C1 C039 C03C 111.7(9) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.428
_oxdiff_exptl_absorpt_empirical_full_min 0.743
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetone'
_chemical_properties_physical    Air-sensitive
_exptl_crystal_preparation       'Magnetic properties,Electrical Conductivity'
