#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:08:35 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179013 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/11/4121143.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4121143
loop_
_publ_author_name
'Ie-Rang Jeon'
'Jesse G. Park'
'Dianne J. Xiao'
'T. David Harris'
_publ_contact_author
;
        T. David Harris
        Department of Chemistry
    Northwestern University
    2145 Sheridan Road
    Evanston, IL 60201-3113
    USA
;
_publ_contact_author_email       dharris@northwestern.edu
_publ_contact_author_phone       '(1)847 467 4176'
_publ_section_title
;
 An Azophenine Radical-Bridged Fe2 Single-Molecule Magnet with Record
 Magnetic Exchange Coupling
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16845
_journal_page_last               16848
_journal_paper_doi               10.1021/ja409927v
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C66 H58 Fe2 N12, C F3 O3 S, 6(C2 H3 N)'
_chemical_formula_sum            'C79 H76 F3 Fe2 N18 O3 S'
_chemical_formula_weight         1526.34
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   35.9492(8)
_cell_length_b                   35.9492(8)
_cell_length_c                   14.0374(4)
_cell_measurement_reflns_used    5296
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.46
_cell_measurement_theta_min      3.45
_cell_volume                     15710.7(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            38426
_diffrn_reflns_theta_full        65.19
_diffrn_reflns_theta_max         65.19
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    4.219
_exptl_absorpt_correction_T_max  0.9590
_exptl_absorpt_correction_T_min  0.9204
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             7155
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
The unit cell contains 36 acetonitrile molecules which have been treated 
as a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON.
These molecules were included in the final molecular formula directly.
;
_refine_diff_density_max         0.823
_refine_diff_density_min         -1.703
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         5948
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1158P)²+50.9264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1869
_refine_ls_wR_factor_ref         0.1955
_reflns_number_gt                4908
_reflns_number_total             5948
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja409927v_si_003.cif
_cod_data_source_block           compound_2
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4121143
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.31117(11) 0.18181(11) 0.7220(2) 0.0256(7) Uani 1 1 d .
H1 H 0.2962 0.1919 0.7599 0.031 Uiso 1 1 calc R
C2 C 0.37752(11) 0.19447(11) 0.6434(2) 0.0255(7) Uani 1 1 d .
C3 C 0.35375(11) 0.20970(11) 0.7003(2) 0.0252(7) Uani 1 1 d .
C4 C 0.44481(12) 0.21469(11) 0.5681(3) 0.0312(8) Uani 1 1 d .
C5 C 0.43257(13) 0.20219(12) 0.4733(3) 0.0355(9) Uani 1 1 d .
H5 H 0.4048 0.1957 0.4523 0.043 Uiso 1 1 calc R
C6 C 0.46059(14) 0.19924(14) 0.4101(3) 0.0437(10) Uani 1 1 d .
H6 H 0.4520 0.1909 0.3460 0.052 Uiso 1 1 calc R
C7 C 0.50096(15) 0.20833(15) 0.4399(3) 0.0489(11) Uani 1 1 d .
H7 H 0.5201 0.2063 0.3962 0.059 Uiso 1 1 calc R
C8 C 0.51352(14) 0.22028(14) 0.5331(3) 0.0441(10) Uani 1 1 d .
H8 H 0.5413 0.2265 0.5535 0.053 Uiso 1 1 calc R
C9 C 0.48546(13) 0.22316(12) 0.5972(3) 0.0359(9) Uani 1 1 d .
H9 H 0.4941 0.2310 0.6615 0.043 Uiso 1 1 calc R
C10 C 0.35602(11) 0.26781(11) 0.7855(3) 0.0296(8) Uani 1 1 d .
C11 C 0.34813(14) 0.29961(14) 0.7522(3) 0.0402(9) Uani 1 1 d .
H11 H 0.3554 0.3096 0.6885 0.048 Uiso 1 1 calc R
C12 C 0.32964(15) 0.31701(15) 0.8119(3) 0.0462(11) Uani 1 1 d .
H12 H 0.3250 0.3392 0.7891 0.055 Uiso 1 1 calc R
C13 C 0.31811(14) 0.30200(15) 0.9037(3) 0.0475(11) Uani 1 1 d .
H13 H 0.3046 0.3132 0.9435 0.057 Uiso 1 1 calc R
C14 C 0.32618(15) 0.27084(14) 0.9378(3) 0.0460(11) Uani 1 1 d .
H14 H 0.3189 0.2611 1.0016 0.055 Uiso 1 1 calc R
C15 C 0.34492(13) 0.25359(13) 0.8789(3) 0.0374(9) Uani 1 1 d .
H15 H 0.3502 0.2319 0.9027 0.045 Uiso 1 1 calc R
C16 C 0.44862(13) 0.36154(12) 0.8112(3) 0.0354(9) Uani 1 1 d .
H16 H 0.4255 0.3391 0.8455 0.042 Uiso 1 1 calc R
C17 C 0.47245(14) 0.40084(13) 0.8550(3) 0.0388(9) Uani 1 1 d .
H17 H 0.4663 0.4052 0.9185 0.047 Uiso 1 1 calc R
C18 C 0.50554(14) 0.43386(13) 0.8047(3) 0.0428(10) Uani 1 1 d .
H18 H 0.5219 0.4615 0.8324 0.051 Uiso 1 1 calc R
C19 C 0.51453(13) 0.42613(13) 0.7135(3) 0.0398(9) Uani 1 1 d .
H19 H 0.5373 0.4482 0.6779 0.048 Uiso 1 1 calc R
C20 C 0.48951(12) 0.38526(12) 0.6750(3) 0.0331(8) Uani 1 1 d .
C21 C 0.49824(13) 0.37415(12) 0.5778(3) 0.0374(9) Uani 1 1 d .
H21A H 0.4765 0.3729 0.5325 0.045 Uiso 1 1 calc R
H21B H 0.5269 0.3969 0.5559 0.045 Uiso 1 1 calc R
C22 C 0.53528(13) 0.33470(13) 0.6240(3) 0.0418(10) Uani 1 1 d .
H22A H 0.5601 0.3640 0.6151 0.050 Uiso 1 1 calc R
H22B H 0.5422 0.3143 0.5924 0.050 Uiso 1 1 calc R
C23 C 0.52885(13) 0.32471(12) 0.7286(3) 0.0395(9) Uani 1 1 d .
C24 C 0.56391(16) 0.33999(14) 0.7897(4) 0.0516(12) Uani 1 1 d .
H24 H 0.5922 0.3575 0.7659 0.062 Uiso 1 1 calc R
C25 C 0.55725(17) 0.32954(16) 0.8855(4) 0.0572(13) Uani 1 1 d .
H25 H 0.5808 0.3404 0.9283 0.069 Uiso 1 1 calc R
C26 C 0.51587(17) 0.30310(15) 0.9180(3) 0.0519(12) Uani 1 1 d .
H26 H 0.5104 0.2952 0.9833 0.062 Uiso 1 1 calc R
C27 C 0.48280(15) 0.28850(13) 0.8525(3) 0.0408(10) Uani 1 1 d .
H27 H 0.4543 0.2702 0.8744 0.049 Uiso 1 1 calc R
C28 C 0.49139(13) 0.31638(13) 0.4797(3) 0.0392(9) Uani 1 1 d .
H28A H 0.4992 0.2936 0.4754 0.047 Uiso 1 1 calc R
H28B H 0.5108 0.3402 0.4370 0.047 Uiso 1 1 calc R
C29 C 0.44539(13) 0.29859(12) 0.4475(3) 0.0345(9) Uani 1 1 d .
C30 C 0.43419(14) 0.29091(13) 0.3517(3) 0.0417(10) Uani 1 1 d .
H30 H 0.4557 0.2988 0.3043 0.050 Uiso 1 1 calc R
C31 C 0.39152(15) 0.27169(15) 0.3264(3) 0.0456(10) Uani 1 1 d .
H31 H 0.3831 0.2655 0.2615 0.055 Uiso 1 1 calc R
C32 C 0.36087(15) 0.26142(14) 0.3973(3) 0.0415(10) Uani 1 1 d .
H32 H 0.3313 0.2485 0.3816 0.050 Uiso 1 1 calc R
C33 C 0.37421(13) 0.27027(12) 0.4902(3) 0.0340(8) Uani 1 1 d .
H33 H 0.3531 0.2628 0.5385 0.041 Uiso 1 1 calc R
C34 C 0.6693(2) 0.5617(2) 0.5839(5) 0.0736(16) Uani 1 1 d .
H34A H 0.6868 0.5502 0.6101 0.110 Uiso 1 1 calc R
H34B H 0.6717 0.5849 0.6249 0.110 Uiso 1 1 calc R
H34C H 0.6795 0.5729 0.5197 0.110 Uiso 1 1 calc R
C35 C 0.6278(2) 0.5301(3) 0.5796(4) 0.099(3) Uani 1 1 d .
C36 C 0.5164(4) 0.5276(4) 0.5373(5) 0.233(5) Uani 0.50 1 d PD
N1 N 0.41964(9) 0.22314(9) 0.6316(2) 0.0278(6) Uani 1 1 d .
N2 N 0.37683(10) 0.25221(9) 0.7256(2) 0.0276(6) Uani 1 1 d .
N3 N 0.45650(10) 0.35337(10) 0.7221(2) 0.0339(7) Uani 1 1 d .
N4 N 0.49695(10) 0.33210(10) 0.5780(2) 0.0349(7) Uani 1 1 d .
N5 N 0.48873(11) 0.29878(10) 0.7600(2) 0.0356(7) Uani 1 1 d .
N6 N 0.41563(11) 0.28893(10) 0.5160(2) 0.0326(7) Uani 1 1 d .
N7 N 0.5928(3) 0.5037(4) 0.5762(6) 0.241(8) Uani 1 1 d .
O4 O 0.5427(9) 0.5135(12) 0.584(3) 0.68(3) Uani 0.50 1 d P
O5 O 0.4918(7) 0.5249(7) 0.5961(18) 0.51(2) Uani 0.50 1 d P
O6 O 0.5449(5) 0.5672(6) 0.4893(8) 0.287(8) Uani 0.50 1 d P
F1 F 0.5427(9) 0.5135(12) 0.584(3) 0.68(3) Uani 0.50 1 d PD
F2 F 0.4918(7) 0.5249(7) 0.5961(18) 0.51(2) Uani 0.50 1 d PD
F3 F 0.5449(5) 0.5672(6) 0.4893(8) 0.287(8) Uani 0.50 1 d P
S2 S 0.5164(4) 0.5276(4) 0.5373(5) 0.233(5) Uani 0.50 1 d P
Fe1 Fe 0.436115(18) 0.286638(17) 0.66451(4) 0.0283(2) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'
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
C3 C1 C2 122.4(3) . 13_556
C3 C1 H1 118.8 . .
C2 C1 H1 118.8 13_556 .
N1 C2 C1 126.7(3) . 13_556
N1 C2 C3 115.1(3) . .
C1 C2 C3 118.1(3) 13_556 .
N2 C3 C1 125.8(3) . .
N2 C3 C2 114.7(3) . .
C1 C3 C2 119.5(3) . .
C9 C4 C5 118.3(3) . .
C9 C4 N1 118.9(3) . .
C5 C4 N1 122.5(3) . .
C6 C5 C4 120.6(4) . .
C6 C5 H5 119.7 . .
C4 C5 H5 119.7 . .
C7 C6 C5 120.3(4) . .
C7 C6 H6 119.8 . .
C5 C6 H6 119.8 . .
C8 C7 C6 120.1(4) . .
C8 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C7 C8 C9 119.9(4) . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C8 C9 C4 120.8(4) . .
C8 C9 H9 119.6 . .
C4 C9 H9 119.6 . .
C11 C10 C15 118.7(3) . .
C11 C10 N2 119.5(3) . .
C15 C10 N2 121.7(3) . .
C10 C11 C12 120.4(4) . .
C10 C11 H11 119.8 . .
C12 C11 H11 119.8 . .
C13 C12 C11 120.2(4) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C14 C13 C12 119.9(4) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C13 C14 C15 120.2(4) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C10 C15 C14 120.6(4) . .
C10 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
N3 C16 C17 123.2(4) . .
N3 C16 H16 118.4 . .
C17 C16 H16 118.4 . .
C16 C17 C18 118.6(4) . .
C16 C17 H17 120.7 . .
C18 C17 H17 120.7 . .
C19 C18 C17 119.2(4) . .
C19 C18 H18 120.4 . .
C17 C18 H18 120.4 . .
C18 C19 C20 118.6(4) . .
C18 C19 H19 120.7 . .
C20 C19 H19 120.7 . .
N3 C20 C19 122.7(4) . .
N3 C20 C21 115.7(3) . .
C19 C20 C21 121.6(3) . .
N4 C21 C20 111.4(3) . .
N4 C21 H21A 109.3 . .
C20 C21 H21A 109.3 . .
N4 C21 H21B 109.3 . .
C20 C21 H21B 109.3 . .
H21A C21 H21B 108.0 . .
N4 C22 C23 112.6(3) . .
N4 C22 H22A 109.1 . .
C23 C22 H22A 109.1 . .
N4 C22 H22B 109.1 . .
C23 C22 H22B 109.1 . .
H22A C22 H22B 107.8 . .
N5 C23 C24 121.3(4) . .
N5 C23 C22 118.1(4) . .
C24 C23 C22 120.5(4) . .
C25 C24 C23 119.5(5) . .
C25 C24 H24 120.3 . .
C23 C24 H24 120.3 . .
C26 C25 C24 119.2(4) . .
C26 C25 H25 120.4 . .
C24 C25 H25 120.4 . .
C27 C26 C25 117.8(5) . .
C27 C26 H26 121.1 . .
C25 C26 H26 121.1 . .
N5 C27 C26 123.6(4) . .
N5 C27 H27 118.2 . .
C26 C27 H27 118.2 . .
N4 C28 C29 110.7(3) . .
N4 C28 H28A 109.5 . .
C29 C28 H28A 109.5 . .
N4 C28 H28B 109.5 . .
C29 C28 H28B 109.5 . .
H28A C28 H28B 108.1 . .
N6 C29 C30 121.7(4) . .
N6 C29 C28 117.1(4) . .
C30 C29 C28 121.2(3) . .
C31 C30 C29 119.2(4) . .
C31 C30 H30 120.4 . .
C29 C30 H30 120.4 . .
C30 C31 C32 119.0(4) . .
C30 C31 H31 120.5 . .
C32 C31 H31 120.5 . .
C33 C32 C31 118.7(4) . .
C33 C32 H32 120.7 . .
C31 C32 H32 120.7 . .
N6 C33 C32 123.1(4) . .
N6 C33 H33 118.5 . .
C32 C33 H33 118.5 . .
C35 C34 H34A 109.5 . .
C35 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C35 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
N7 C35 C34 179.6(14) . .
O5 C36 O4 104.5(17) . .
O5 C36 O6 123.1(15) . .
O4 C36 O6 107.1(15) . .
O5 C36 S2 103.7(15) . 10_666
O4 C36 S2 93.0(19) . 10_666
O6 C36 S2 120.4(9) . 10_666
O5 C36 C36 103.7(15) . 10_666
O4 C36 C36 93.0(19) . 10_666
O6 C36 C36 120.4(9) . 10_666
S2 C36 C36 0.0(13) 10_666 10_666
C2 N1 C4 120.6(3) . .
C2 N1 Fe1 113.7(2) . .
C4 N1 Fe1 120.7(2) . .
C3 N2 C10 116.8(3) . .
C3 N2 Fe1 115.7(2) . .
C10 N2 Fe1 127.4(2) . .
C20 N3 C16 117.6(3) . .
C20 N3 Fe1 114.0(2) . .
C16 N3 Fe1 124.5(3) . .
C28 N4 C22 112.2(3) . .
C28 N4 C21 108.6(3) . .
C22 N4 C21 112.4(3) . .
C28 N4 Fe1 108.9(2) . .
C22 N4 Fe1 109.6(2) . .
C21 N4 Fe1 104.9(2) . .
C27 N5 C23 118.6(4) . .
C27 N5 Fe1 122.7(3) . .
C23 N5 Fe1 117.5(3) . .
C33 N6 C29 118.4(3) . .
C33 N6 Fe1 122.7(2) . .
C29 N6 Fe1 116.3(3) . .
N2 Fe1 N1 78.01(11) . .
N2 Fe1 N5 113.69(13) . .
N1 Fe1 N5 95.61(12) . .
N2 Fe1 N6 98.69(12) . .
N1 Fe1 N6 85.17(12) . .
N5 Fe1 N6 147.09(13) . .
N2 Fe1 N3 100.25(11) . .
N1 Fe1 N3 171.46(12) . .
N5 Fe1 N3 77.34(12) . .
N6 Fe1 N3 103.37(12) . .
N2 Fe1 N4 168.42(12) . .
N1 Fe1 N4 107.76(11) . .
N5 Fe1 N4 76.24(12) . .
N6 Fe1 N4 72.27(12) . .
N3 Fe1 N4 75.50(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C3 1.381(5) .
C1 C2 1.411(5) 13_556
C1 H1 0.9500 .
C2 N1 1.350(5) .
C2 C1 1.411(5) 13_556
C2 C3 1.461(5) .
C3 N2 1.372(5) .
C4 C9 1.397(6) .
C4 C5 1.403(5) .
C4 N1 1.407(5) .
C5 C6 1.386(6) .
C5 H5 0.9500 .
C6 C7 1.383(7) .
C6 H6 0.9500 .
C7 C8 1.380(7) .
C7 H7 0.9500 .
C8 C9 1.394(6) .
C8 H8 0.9500 .
C9 H9 0.9500 .
C10 C11 1.389(6) .
C10 C15 1.391(5) .
C10 N2 1.414(5) .
C11 C12 1.396(6) .
C11 H11 0.9500 .
C12 C13 1.380(7) .
C12 H12 0.9500 .
C13 C14 1.376(7) .
C13 H13 0.9500 .
C14 C15 1.393(6) .
C14 H14 0.9500 .
C15 H15 0.9500 .
C16 N3 1.347(5) .
C16 C17 1.378(6) .
C16 H16 0.9500 .
C17 C18 1.383(6) .
C17 H17 0.9500 .
C18 C19 1.381(6) .
C18 H18 0.9500 .
C19 C20 1.392(5) .
C19 H19 0.9500 .
C20 N3 1.341(5) .
C20 C21 1.499(6) .
C21 N4 1.489(5) .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 N4 1.482(5) .
C22 C23 1.501(6) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 N5 1.341(5) .
C23 C24 1.391(6) .
C24 C25 1.384(7) .
C24 H24 0.9500 .
C25 C26 1.382(8) .
C25 H25 0.9500 .
C26 C27 1.382(6) .
C26 H26 0.9500 .
C27 N5 1.338(5) .
C27 H27 0.9500 .
C28 N4 1.467(5) .
C28 C29 1.513(6) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 N6 1.348(5) .
C29 C30 1.392(6) .
C30 C31 1.377(6) .
C30 H30 0.9500 .
C31 C32 1.390(6) .
C31 H31 0.9500 .
C32 C33 1.371(6) .
C32 H32 0.9500 .
C33 N6 1.342(5) .
C33 H33 0.9500 .
C34 C35 1.350(10) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 N7 1.136(10) .
C36 O5 1.177(12) .
C36 O4 1.436(14) .
C36 O6 1.439(17) .
C36 S2 2.02(2) 10_666
C36 C36 2.02(2) 10_666
N1 Fe1 2.103(3) .
N2 Fe1 2.042(3) .
N3 Fe1 2.277(3) .
N4 Fe1 2.314(3) .
N5 Fe1 2.177(3) .
N6 Fe1 2.226(3) .
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
C2 C1 C3 N2 177.3(3) 13_556
C2 C1 C3 C2 -1.0(6) 13_556
N1 C2 C3 N2 6.0(4) .
C1 C2 C3 N2 -177.5(3) 13_556
N1 C2 C3 C1 -175.5(3) .
C1 C2 C3 C1 1.0(5) 13_556
C9 C4 C5 C6 -1.3(6) .
N1 C4 C5 C6 172.1(4) .
C4 C5 C6 C7 0.4(6) .
C5 C6 C7 C8 0.2(7) .
C6 C7 C8 C9 0.1(7) .
C7 C8 C9 C4 -1.0(6) .
C5 C4 C9 C8 1.5(6) .
N1 C4 C9 C8 -172.1(4) .
C15 C10 C11 C12 0.4(6) .
N2 C10 C11 C12 -176.7(4) .
C10 C11 C12 C13 -1.6(7) .
C11 C12 C13 C14 2.2(7) .
C12 C13 C14 C15 -1.7(7) .
C11 C10 C15 C14 0.1(6) .
N2 C10 C15 C14 177.1(4) .
C13 C14 C15 C10 0.5(6) .
N3 C16 C17 C18 1.4(6) .
C16 C17 C18 C19 -2.0(6) .
C17 C18 C19 C20 0.7(6) .
C18 C19 C20 N3 1.4(6) .
C18 C19 C20 C21 -178.1(4) .
N3 C20 C21 N4 -45.1(5) .
C19 C20 C21 N4 134.4(4) .
N4 C22 C23 N5 27.2(5) .
N4 C22 C23 C24 -156.5(4) .
N5 C23 C24 C25 -2.3(7) .
C22 C23 C24 C25 -178.5(4) .
C23 C24 C25 C26 1.7(7) .
C24 C25 C26 C27 -0.4(7) .
C25 C26 C27 N5 -0.4(7) .
N4 C28 C29 N6 -17.5(5) .
N4 C28 C29 C30 165.1(4) .
N6 C29 C30 C31 -2.1(6) .
C28 C29 C30 C31 175.1(4) .
C29 C30 C31 C32 1.5(6) .
C30 C31 C32 C33 -0.9(6) .
C31 C32 C33 N6 0.9(6) .
C1 C2 N1 C4 12.4(5) 13_556
C3 C2 N1 C4 -171.4(3) .
C1 C2 N1 Fe1 167.7(3) 13_556
C3 C2 N1 Fe1 -16.2(4) .
C9 C4 N1 C2 -135.4(4) .
C5 C4 N1 C2 51.2(5) .
C9 C4 N1 Fe1 71.1(4) .
C5 C4 N1 Fe1 -102.3(4) .
C1 C3 N2 C10 5.3(5) .
C2 C3 N2 C10 -176.3(3) .
C1 C3 N2 Fe1 -170.7(3) .
C2 C3 N2 Fe1 7.7(4) .
C11 C10 N2 C3 -116.7(4) .
C15 C10 N2 C3 66.3(5) .
C11 C10 N2 Fe1 58.7(5) .
C15 C10 N2 Fe1 -118.2(3) .
C19 C20 N3 C16 -2.1(6) .
C21 C20 N3 C16 177.5(4) .
C19 C20 N3 Fe1 -161.1(3) .
C21 C20 N3 Fe1 18.4(4) .
C17 C16 N3 C20 0.7(6) .
C17 C16 N3 Fe1 157.3(3) .
C29 C28 N4 C22 158.9(3) .
C29 C28 N4 C21 -76.2(4) .
C29 C28 N4 Fe1 37.4(4) .
C23 C22 N4 C28 -145.9(3) .
C23 C22 N4 C21 91.4(4) .
C23 C22 N4 Fe1 -24.8(4) .
C20 C21 N4 C28 161.5(3) .
C20 C21 N4 C22 -73.7(4) .
C20 C21 N4 Fe1 45.3(4) .
C26 C27 N5 C23 -0.1(6) .
C26 C27 N5 Fe1 -167.0(3) .
C24 C23 N5 C27 1.5(6) .
C22 C23 N5 C27 177.8(4) .
C24 C23 N5 Fe1 169.0(3) .
C22 C23 N5 Fe1 -14.7(5) .
C32 C33 N6 C29 -1.4(6) .
C32 C33 N6 Fe1 -162.2(3) .
C30 C29 N6 C33 2.1(6) .
C28 C29 N6 C33 -175.3(3) .
C30 C29 N6 Fe1 164.0(3) .
C28 C29 N6 Fe1 -13.4(4) .
C3 N2 Fe1 N1 -12.4(2) .
C10 N2 Fe1 N1 172.1(3) .
C3 N2 Fe1 N5 -103.3(3) .
C10 N2 Fe1 N5 81.2(3) .
C3 N2 Fe1 N6 70.8(3) .
C10 N2 Fe1 N6 -104.7(3) .
C3 N2 Fe1 N3 176.2(2) .
C10 N2 Fe1 N3 0.6(3) .
C3 N2 Fe1 N4 108.8(6) .
C10 N2 Fe1 N4 -66.7(7) .
C2 N1 Fe1 N2 15.6(2) .
C4 N1 Fe1 N2 170.7(3) .
C2 N1 Fe1 N5 128.6(2) .
C4 N1 Fe1 N5 -76.2(3) .
C2 N1 Fe1 N6 -84.4(2) .
C4 N1 Fe1 N6 70.8(3) .
C2 N1 Fe1 N3 94.7(8) .
C4 N1 Fe1 N3 -110.1(8) .
C2 N1 Fe1 N4 -154.1(2) .
C4 N1 Fe1 N4 1.1(3) .
C27 N5 Fe1 N2 -6.6(3) .
C23 N5 Fe1 N2 -173.6(3) .
C27 N5 Fe1 N1 -86.0(3) .
C23 N5 Fe1 N1 107.0(3) .
C27 N5 Fe1 N6 -175.7(3) .
C23 N5 Fe1 N6 17.2(4) .
C27 N5 Fe1 N3 89.2(3) .
C23 N5 Fe1 N3 -77.9(3) .
C27 N5 Fe1 N4 167.1(3) .
C23 N5 Fe1 N4 0.1(3) .
C33 N6 Fe1 N2 -0.6(3) .
C29 N6 Fe1 N2 -161.7(3) .
C33 N6 Fe1 N1 76.4(3) .
C29 N6 Fe1 N1 -84.7(3) .
C33 N6 Fe1 N5 169.3(3) .
C29 N6 Fe1 N5 8.2(4) .
C33 N6 Fe1 N3 -103.4(3) .
C29 N6 Fe1 N3 95.5(3) .
C33 N6 Fe1 N4 -173.2(3) .
C29 N6 Fe1 N4 25.7(3) .
C20 N3 Fe1 N2 -163.5(3) .
C16 N3 Fe1 N2 39.2(3) .
C20 N3 Fe1 N1 119.1(8) .
C16 N3 Fe1 N1 -38.3(9) .
C20 N3 Fe1 N5 84.3(3) .
C16 N3 Fe1 N5 -73.0(3) .
C20 N3 Fe1 N6 -61.9(3) .
C16 N3 Fe1 N6 140.8(3) .
C20 N3 Fe1 N4 5.5(3) .
C16 N3 Fe1 N4 -151.8(3) .
C28 N4 Fe1 N2 -73.1(7) .
C22 N4 Fe1 N2 163.8(5) .
C21 N4 Fe1 N2 42.9(7) .
C28 N4 Fe1 N1 45.3(3) .
C22 N4 Fe1 N1 -77.8(3) .
C21 N4 Fe1 N1 161.4(2) .
C28 N4 Fe1 N5 136.9(3) .
C22 N4 Fe1 N5 13.8(2) .
C21 N4 Fe1 N5 -107.1(2) .
C28 N4 Fe1 N6 -33.4(2) .
C22 N4 Fe1 N6 -156.5(3) .
C21 N4 Fe1 N6 82.6(2) .
C28 N4 Fe1 N3 -142.9(3) .
C22 N4 Fe1 N3 94.0(3) .
C21 N4 Fe1 N3 -26.8(2) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.002 647 241 ' '
2 0.333 0.667 0.643 647 241 ' '
3 0.667 0.333 0.309 647 241 ' '
