#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/34/4343475.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_4343475
loop_
_publ_author_name
'Glasson, Christopher R. K.'
'Meehan, George V.'
'Davies, Murray'
'Motti, Cherie A.'
'Clegg, Jack K.'
'Lindoy, Leonard F.'
_publ_section_title
;
 Post-Assembly Covalent Di- and Tetracapping of a Dinuclear [Fe2L3](4+)
 Triple Helicate and Two [Fe4L6](8+) Tetrahedra Using Sequential Reductive
 Aminations.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6986
_journal_page_last               6992
_journal_paper_doi               10.1021/acs.inorgchem.5b00940
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety
'C156 H156 Fe2 N14 O12, 4(P F6), 30(C2 H6 S O)'
_chemical_formula_sum            'C216 H336 F24 Fe2 N14 O42 P4 S30'
_chemical_formula_weight         5454.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :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            6
_cell_length_a                   17.7579(17)
_cell_length_b                   17.7579(17)
_cell_length_c                   157.590(16)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.25
_cell_measurement_theta_min      2.28
_cell_volume                     43037(7)
_computing_cell_refinement       'SAINT (Bruker-Nonius, 2003)'
_computing_data_collection       'APEX (Bruker-Nonius, 2003)'
_computing_data_reduction
'SAINT (Bruker-Nonius, 2003), XPREP (Bruker-Nonius, 2003)'
_computing_molecular_graphics
;ORTEP-3 (Farrugia, 1997)
WINGX-32 (Farrugia, 1999) 
POV-Ray 3.5 (Cason, 2002) 
WebLab ViewerPro 3.7 (Molecular Simulations, 2000)
;
_computing_publication_material  'enCIFer 1.1 (CCDC, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  APEXII-FR591
_diffrn_measurement_method       ω+φ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       148
_diffrn_reflns_limit_l_min       -148
_diffrn_reflns_number            131392
_diffrn_reflns_theta_full        19.61
_diffrn_reflns_theta_max         19.61
_diffrn_reflns_theta_min         0.78
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_T_max  0.4248
_exptl_absorpt_correction_T_min  0.2612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             17244
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4036
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1455
_refine_ls_R_factor_gt           0.1276
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.3000P)²+0.0500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3321
_refine_ls_wR_factor_ref         0.3567
_reflns_number_gt                2997
_reflns_number_total             4036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00940_si_002.cif
_cod_data_source_block           lj308sad
_cod_depositor_comments
;Adding full bibliography for 4343475.cif.

 Adding full bibliography for 4343475.cif.
;
_cod_original_sg_symbol_Hall
;
-R 32"c
;
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               4343475
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'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-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'y+2/3, x+1/3, -z+5/6'
'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+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'y+1/3, x+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
'-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+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-y+2/3, -x+1/3, z-1/6'
'-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+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'
'-y+1/3, -x+2/3, z+1/6'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0919(4) -0.0210(4) 0.16577(4) 0.0904(19) Uani 1 1 d . . .
H1A H -0.0949 0.0332 0.1657 0.108 Uiso 1 1 calc R . .
H1B H -0.1026 -0.0443 0.1599 0.108 Uiso 1 1 calc R . .
C2 C -0.1580(4) -0.0830(4) 0.17125(4) 0.0785(18) Uani 1 1 d . . .
C3 C -0.1733(5) -0.0588(5) 0.17932(5) 0.0879(19) Uani 1 1 d . . .
C4 C -0.2387(5) -0.1164(5) 0.18456(5) 0.094(2) Uani 1 1 d . . .
H4 H -0.2445 -0.0987 0.1901 0.113 Uiso 1 1 calc R . .
C5 C -0.2956(5) -0.1989(5) 0.18187(5) 0.099(2) Uani 1 1 d . . .
H5 H -0.3431 -0.2367 0.1854 0.119 Uiso 1 1 calc R . .
C6 C -0.2837(5) -0.2289(5) 0.17368(6) 0.105(2) Uani 1 1 d . A .
C7 C -0.2198(5) -0.1705(5) 0.16858(5) 0.0883(19) Uani 1 1 d . . .
H7 H -0.2153 -0.1878 0.1630 0.106 Uiso 1 1 calc R . .
C8 C -0.3448(5) -0.3206(4) 0.17086(6) 0.117(3) Uani 1 1 d D . .
C9 C -0.297(2) -0.367(2) 0.1677(3) 0.163(4) Uani 0.333 1 d PD A 1
H9A H -0.3388 -0.4255 0.1658 0.245 Uiso 0.167 1 calc PR A 1
H9B H -0.2616 -0.3701 0.1724 0.245 Uiso 0.167 1 calc PR A 1
H9C H -0.2585 -0.3340 0.1630 0.245 Uiso 0.167 1 calc PR A 1
H9D H -0.2337 -0.3275 0.1683 0.245 Uiso 0.167 1 calc PR A 1
H9E H -0.3110 -0.3830 0.1618 0.245 Uiso 0.167 1 calc PR A 1
H9F H -0.3141 -0.4191 0.1711 0.245 Uiso 0.167 1 calc PR A 1
C10 C -0.3895(18) -0.3134(19) 0.16280(14) 0.163(4) Uani 0.333 1 d PD A 1
H10A H -0.4292 -0.3717 0.1606 0.245 Uiso 0.167 1 calc PR A 1
H10B H -0.3454 -0.2796 0.1585 0.245 Uiso 0.167 1 calc PR A 1
H10C H -0.4224 -0.2842 0.1642 0.245 Uiso 0.167 1 calc PR A 1
H10D H -0.3689 -0.2520 0.1616 0.245 Uiso 0.167 1 calc PR A 1
H10E H -0.4526 -0.3441 0.1637 0.245 Uiso 0.167 1 calc PR A 1
H10F H -0.3756 -0.3395 0.1580 0.245 Uiso 0.167 1 calc PR A 1
C11 C -0.4196(14) -0.3894(17) 0.17612(15) 0.163(4) Uani 0.333 1 d PD A 1
H11A H -0.4538 -0.4414 0.1726 0.245 Uiso 0.167 1 calc PR A 1
H11B H -0.4568 -0.3665 0.1780 0.245 Uiso 0.167 1 calc PR A 1
H11C H -0.3963 -0.4044 0.1811 0.245 Uiso 0.167 1 calc PR A 1
H11D H -0.4175 -0.3668 0.1818 0.245 Uiso 0.167 1 calc PR A 1
H11E H -0.4145 -0.4417 0.1765 0.245 Uiso 0.167 1 calc PR A 1
H11F H -0.4750 -0.4038 0.1734 0.245 Uiso 0.167 1 calc PR A 1
C9A C -0.2855(19) -0.353(2) 0.1673(2) 0.163(4) Uani 0.337 1 d PD A 2
H9A1 H -0.3208 -0.4081 0.1643 0.245 Uiso 0.167 1 calc PR A 2
H9A2 H -0.2540 -0.3613 0.1720 0.245 Uiso 0.167 1 calc PR A 2
H9A3 H -0.2437 -0.3097 0.1633 0.245 Uiso 0.167 1 calc PR A 2
H9A4 H -0.2249 -0.3113 0.1688 0.245 Uiso 0.167 1 calc PR A 2
H9A5 H -0.2916 -0.3581 0.1611 0.245 Uiso 0.167 1 calc PR A 2
H9A6 H -0.3020 -0.4097 0.1698 0.245 Uiso 0.167 1 calc PR A 2
C10A C -0.3932(16) -0.3842(17) 0.17808(12) 0.163(4) Uani 0.333 1 d PD A 2
H10G H -0.4285 -0.4429 0.1758 0.245 Uiso 0.167 1 calc PR A 2
H10H H -0.4310 -0.3668 0.1810 0.245 Uiso 0.167 1 calc PR A 2
H10I H -0.3511 -0.3836 0.1821 0.245 Uiso 0.167 1 calc PR A 2
H10J H -0.3785 -0.3526 0.1835 0.245 Uiso 0.167 1 calc PR A 2
H10K H -0.3760 -0.4287 0.1783 0.245 Uiso 0.167 1 calc PR A 2
H10L H -0.4560 -0.4120 0.1771 0.245 Uiso 0.167 1 calc PR A 2
C11A C -0.4131(15) -0.3433(19) 0.16402(16) 0.163(4) Uani 0.333 1 d PD A 2
H11G H -0.4470 -0.4066 0.1633 0.245 Uiso 0.167 1 calc PR A 2
H11H H -0.3845 -0.3166 0.1586 0.245 Uiso 0.167 1 calc PR A 2
H11I H -0.4519 -0.3214 0.1657 0.245 Uiso 0.167 1 calc PR A 2
H11J H -0.4086 -0.2898 0.1618 0.245 Uiso 0.167 1 calc PR A 2
H11K H -0.4711 -0.3798 0.1665 0.245 Uiso 0.167 1 calc PR A 2
H11L H -0.4037 -0.3750 0.1594 0.245 Uiso 0.167 1 calc PR A 2
C10B C -0.3264(17) -0.3681(15) 0.17810(15) 0.163(4) Uani 0.333 1 d PD A 3
H10M H -0.3633 -0.4311 0.1774 0.245 Uiso 0.167 1 calc PR A 3
H10N H -0.3393 -0.3508 0.1836 0.245 Uiso 0.167 1 calc PR A 3
H10O H -0.2651 -0.3525 0.1779 0.245 Uiso 0.167 1 calc PR A 3
H10P H -0.2819 -0.3252 0.1819 0.245 Uiso 0.167 1 calc PR A 3
H10Q H -0.3058 -0.4054 0.1757 0.245 Uiso 0.167 1 calc PR A 3
H10R H -0.3800 -0.4038 0.1813 0.245 Uiso 0.167 1 calc PR A 3
C11B C -0.3482(17) -0.314(2) 0.16102(8) 0.163(4) Uani 0.333 1 d PD A 3
H11M H -0.3677 -0.3713 0.1585 0.245 Uiso 0.167 1 calc PR A 3
H11N H -0.2901 -0.2726 0.1589 0.245 Uiso 0.167 1 calc PR A 3
H11O H -0.3888 -0.2941 0.1595 0.245 Uiso 0.167 1 calc PR A 3
H11P H -0.3300 -0.2540 0.1594 0.245 Uiso 0.167 1 calc PR A 3
H11Q H -0.4077 -0.3527 0.1590 0.245 Uiso 0.167 1 calc PR A 3
H11R H -0.3089 -0.3312 0.1584 0.245 Uiso 0.167 1 calc PR A 3
C9B C -0.4379(9) -0.3407(16) 0.17321(16) 0.163(4) Uani 0.333 1 d PD A 3
H9B1 H -0.4806 -0.3969 0.1708 0.245 Uiso 0.167 1 calc PR A 3
H9B2 H -0.4478 -0.2950 0.1709 0.245 Uiso 0.167 1 calc PR A 3
H9B3 H -0.4442 -0.3430 0.1794 0.245 Uiso 0.167 1 calc PR A 3
H9B4 H -0.4345 -0.2930 0.1766 0.245 Uiso 0.167 1 calc PR A 3
H9B5 H -0.4673 -0.3949 0.1765 0.245 Uiso 0.167 1 calc PR A 3
H9B6 H -0.4709 -0.3469 0.1680 0.245 Uiso 0.167 1 calc PR A 3
C12 C -0.1382(5) 0.0773(4) 0.18615(4) 0.088(2) Uani 1 1 d . . .
H12A H -0.2017 0.0431 0.1871 0.106 Uiso 1 1 calc R . .
H12B H -0.1259 0.1287 0.1827 0.106 Uiso 1 1 calc R . .
C13 C -0.0917(4) 0.1063(4) 0.19445(4) 0.086(2) Uani 1 1 d . . .
C14 C -0.0776(4) 0.0507(4) 0.19951(4) 0.0770(18) Uani 1 1 d . . .
H14 H -0.1016 -0.0075 0.1976 0.092 Uiso 1 1 calc R . .
C15 C -0.0028(4) 0.1534(4) 0.20954(4) 0.0762(17) Uani 1 1 d . . .
C16 C -0.0108(4) 0.2168(5) 0.20497(4) 0.090(2) Uani 1 1 d . . .
H16 H 0.0151 0.2751 0.2069 0.108 Uiso 1 1 calc R . .
C17 C -0.0589(4) 0.1904(5) 0.19732(4) 0.092(2) Uani 1 1 d . . .
H17 H -0.0685 0.2304 0.1942 0.110 Uiso 1 1 calc R . .
C18 C 0.0485(4) 0.1725(4) 0.21740(4) 0.0796(18) Uani 1 1 d . . .
C19 C 0.0990(4) 0.1174(4) 0.22771(5) 0.0831(18) Uani 1 1 d . . .
H19 H 0.1065 0.0709 0.2297 0.100 Uiso 1 1 calc R . .
C20 C 0.1301(4) 0.1919(5) 0.23281(4) 0.0885(19) Uani 1 1 d . . .
C21 C 0.1206(5) 0.2618(5) 0.22980(5) 0.095(2) Uani 1 1 d . . .
H21 H 0.1418 0.3138 0.2330 0.113 Uiso 1 1 calc R . .
C22 C 0.0799(4) 0.2529(4) 0.22210(5) 0.096(2) Uani 1 1 d . . .
H22 H 0.0727 0.2987 0.2199 0.115 Uiso 1 1 calc R . .
C23 C 0.1634(4) 0.1907(4) 0.24164(4) 0.088(2) Uani 1 1 d . . .
C24 C 0.2104(4) 0.1498(4) 0.24348(5) 0.0810(18) Uani 1 1 d . . .
C25 C 0.1372(4) 0.2235(4) 0.24835(5) 0.0815(18) Uani 1 1 d . . .
H25 H 0.1096 0.2563 0.2471 0.098 Uiso 1 1 calc R . .
C26 C 0.3028(5) 0.0933(6) 0.23876(5) 0.119(3) Uani 1 1 d . . .
H26A H 0.3205 0.0779 0.2334 0.179 Uiso 0.50 1 calc PR . .
H26B H 0.2738 0.0417 0.2424 0.179 Uiso 0.50 1 calc PR . .
H26C H 0.3542 0.1388 0.2417 0.179 Uiso 0.50 1 calc PR . .
H26D H 0.3118 0.0944 0.2449 0.179 Uiso 0.50 1 calc PR . .
H26E H 0.3586 0.1305 0.2359 0.179 Uiso 0.50 1 calc PR . .
H26F H 0.2781 0.0335 0.2367 0.179 Uiso 0.50 1 calc PR . .
N1 N 0.0000 0.0000 0.16861(5) 0.075(2) Uani 1 3 d S . .
N2 N -0.0341(3) 0.0704(3) 0.20678(3) 0.0704(14) Uani 1 1 d . . .
N3 N 0.0603(3) 0.1084(3) 0.22037(4) 0.0763(15) Uani 1 1 d . . .
O1 O -0.1103(3) 0.0255(3) 0.18174(2) 0.0855(13) Uani 1 1 d . . .
O2 O 0.2411(3) 0.1260(3) 0.23685(3) 0.1068(17) Uani 1 1 d . . .
Fe1 Fe 0.0000 0.0000 0.213509(9) 0.0780(8) Uani 1 3 d S . .
P1 P -0.3929(5) -0.1180(7) 0.20341(4) 0.101(4) Uani 0.1667 1 d PG B 1
F1 F -0.3914(9) -0.0915(11) 0.19374(5) 0.146(5) Uani 0.1667 1 d PG B 1
F2 F -0.3964(9) -0.1455(11) 0.21311(5) 0.146(5) Uani 0.1667 1 d PG B 1
F3 F -0.4974(5) -0.1744(10) 0.20308(8) 0.146(5) Uani 0.1667 1 d PG B 1
F4 F -0.3998(10) -0.0359(8) 0.20636(9) 0.146(5) Uani 0.1667 1 d PG B 1
F5 F -0.3886(10) -0.2020(8) 0.20045(9) 0.146(5) Uani 0.1667 1 d PG B 1
F6 F -0.2900(5) -0.0627(10) 0.20365(8) 0.146(5) Uani 0.1667 1 d PG B 1
P2 P -0.2732(6) 0.2154(5) 0.19114(5) 0.079(2) Uani 0.25 1 d PG C 1
F7 F -0.2614(10) 0.1410(8) 0.19547(9) 0.179(3) Uani 0.25 1 d PG C 1
F8 F -0.2868(11) 0.2887(8) 0.18674(10) 0.179(3) Uani 0.25 1 d PG C 1
F9 F -0.3705(7) 0.1441(8) 0.18840(10) 0.179(3) Uani 0.25 1 d PG C 1
F10 F -0.2385(11) 0.2001(10) 0.18236(6) 0.179(3) Uani 0.25 1 d PG C 1
F11 F -0.3106(9) 0.2292(9) 0.19988(7) 0.179(3) Uani 0.25 1 d PG C 1
F12 F -0.1775(7) 0.2852(8) 0.19392(10) 0.179(3) Uani 0.25 1 d PG C 1
P2A P -0.2898(6) 0.1681(5) 0.19113(5) 0.079(2) Uani 0.25 1 d PG D 2
F7A F -0.3834(8) 0.1136(9) 0.18693(10) 0.179(3) Uani 0.25 1 d PG D 2
F8A F -0.2893(11) 0.2568(6) 0.18888(10) 0.179(3) Uani 0.25 1 d PG D 2
F9A F -0.2450(11) 0.1737(10) 0.18223(7) 0.179(3) Uani 0.25 1 d PG D 2
F10A F -0.3347(10) 0.1650(10) 0.20004(7) 0.179(3) Uani 0.25 1 d PG D 2
F11A F -0.2912(10) 0.0804(7) 0.19337(9) 0.179(3) Uani 0.25 1 d PG D 2
F12A F -0.1958(7) 0.2246(9) 0.19531(10) 0.179(3) Uani 0.25 1 d PG D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C2 C1 N1 111.8(5) . .
C2 C1 H1A 109.2 . .
N1 C1 H1A 109.2 . .
C2 C1 H1B 109.2 . .
N1 C1 H1B 109.2 . .
H1A C1 H1B 107.9 . .
C3 C2 C1 121.3(6) . .
C3 C2 C7 115.5(6) . .
C1 C2 C7 122.8(6) . .
C4 C3 O1 123.9(7) . .
C4 C3 C2 122.3(7) . .
O1 C3 C2 113.4(6) . .
C5 C4 C3 120.5(7) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C4 C5 C6 120.3(7) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C7 C6 C5 117.7(6) . .
C7 C6 C8 122.0(8) . .
C5 C6 C8 120.2(8) . .
C6 C7 C2 123.1(6) . .
C6 C7 H7 118.4 . .
C2 C7 H7 118.4 . .
C6 C8 C11A 123.1(13) . .
C6 C8 C11 125.1(13) . .
C11A C8 C11 85.0(16) . .
C6 C8 C10A 114.5(12) . .
C11A C8 C10A 104.6(8) . .
C11 C8 C10A 20.0(16) . .
C6 C8 C9 112.4(15) . .
C11A C8 C9 102(3) . .
C11 C8 C9 104.1(8) . .
C10A C8 C9 96(2) . .
C6 C8 C9A 104.7(15) . .
C11A C8 C9A 104.4(8) . .
C11 C8 C9A 113(2) . .
C10A C8 C9A 103.5(8) . .
C9 C8 C9A 9(2) . .
C6 C8 C10 106.1(12) . .
C11A C8 C10 19.7(15) . .
C11 C8 C10 103.7(8) . .
C10A C8 C10 123.6(16) . .
C9 C8 C10 103.2(8) . .
C9A C8 C10 102(3) . .
C6 C8 C10B 97.9(11) . .
C11A C8 C10B 137.4(13) . .
C11 C8 C10B 59.9(14) . .
C10A C8 C10B 40.8(13) . .
C9 C8 C10B 67.7(17) . .
C9A C8 C10B 72.2(18) . .
C10 C8 C10B 156.0(15) . .
C6 C8 C9B 106.7(11) . .
C11A C8 C9B 59.4(14) . .
C11 C8 C9B 44.2(13) . .
C10A C8 C9B 60.8(14) . .
C9 C8 C9B 140.3(16) . .
C9A C8 C9B 148.5(18) . .
C10 C8 C9B 71.4(15) . .
C10B C8 C9B 100.9(8) . .
C6 C8 C11B 104.3(13) . .
C11A C8 C11B 42.1(13) . .
C11 C8 C11B 123.4(16) . .
C10A C8 C11B 140.1(14) . .
C9 C8 C11B 76.8(19) . .
C9A C8 C11B 74.0(18) . .
C10 C8 C11B 29.6(16) . .
C10B C8 C11B 143.3(16) . .
C9B C8 C11B 100.2(7) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C9 H9D 109.5 . .
H9A C9 H9D 141.1 . .
H9B C9 H9D 56.3 . .
H9C C9 H9D 56.3 . .
C8 C9 H9E 109.5 . .
H9A C9 H9E 56.3 . .
H9B C9 H9E 141.1 . .
H9C C9 H9E 56.3 . .
H9D C9 H9E 109.5 . .
C8 C9 H9F 109.5 . .
H9A C9 H9F 56.3 . .
H9B C9 H9F 56.3 . .
H9C C9 H9F 141.1 . .
H9D C9 H9F 109.5 . .
H9E C9 H9F 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8 C10 H10D 109.5 . .
H10A C10 H10D 141.1 . .
H10B C10 H10D 56.3 . .
H10C C10 H10D 56.3 . .
C8 C10 H10E 109.5 . .
H10A C10 H10E 56.3 . .
H10B C10 H10E 141.1 . .
H10C C10 H10E 56.3 . .
H10D C10 H10E 109.5 . .
C8 C10 H10F 109.5 . .
H10A C10 H10F 56.3 . .
H10B C10 H10F 56.3 . .
H10C C10 H10F 141.1 . .
H10D C10 H10F 109.5 . .
H10E C10 H10F 109.5 . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C8 C11 H11D 109.5 . .
H11A C11 H11D 141.1 . .
H11B C11 H11D 56.3 . .
H11C C11 H11D 56.3 . .
C8 C11 H11E 109.5 . .
H11A C11 H11E 56.3 . .
H11B C11 H11E 141.1 . .
H11C C11 H11E 56.3 . .
H11D C11 H11E 109.5 . .
C8 C11 H11F 109.5 . .
H11A C11 H11F 56.3 . .
H11B C11 H11F 56.3 . .
H11C C11 H11F 141.1 . .
H11D C11 H11F 109.5 . .
H11E C11 H11F 109.5 . .
C8 C9A H9A1 109.5 . .
C8 C9A H9A2 109.5 . .
H9A1 C9A H9A2 109.5 . .
C8 C9A H9A3 109.5 . .
H9A1 C9A H9A3 109.5 . .
H9A2 C9A H9A3 109.5 . .
C8 C9A H9A4 109.5 . .
H9A1 C9A H9A4 141.1 . .
H9A2 C9A H9A4 56.3 . .
H9A3 C9A H9A4 56.3 . .
C8 C9A H9A5 109.5 . .
H9A1 C9A H9A5 56.3 . .
H9A2 C9A H9A5 141.1 . .
H9A3 C9A H9A5 56.3 . .
H9A4 C9A H9A5 109.5 . .
C8 C9A H9A6 109.5 . .
H9A1 C9A H9A6 56.3 . .
H9A2 C9A H9A6 56.3 . .
H9A3 C9A H9A6 141.1 . .
H9A4 C9A H9A6 109.5 . .
H9A5 C9A H9A6 109.5 . .
C8 C10A H10G 109.5 . .
C8 C10A H10H 109.5 . .
H10G C10A H10H 109.5 . .
C8 C10A H10I 109.5 . .
H10G C10A H10I 109.5 . .
H10H C10A H10I 109.5 . .
C8 C10A H10J 109.5 . .
H10G C10A H10J 141.1 . .
H10H C10A H10J 56.3 . .
H10I C10A H10J 56.3 . .
C8 C10A H10K 109.5 . .
H10G C10A H10K 56.3 . .
H10H C10A H10K 141.1 . .
H10I C10A H10K 56.3 . .
H10J C10A H10K 109.5 . .
C8 C10A H10L 109.5 . .
H10G C10A H10L 56.3 . .
H10H C10A H10L 56.3 . .
H10I C10A H10L 141.1 . .
H10J C10A H10L 109.5 . .
H10K C10A H10L 109.5 . .
C8 C11A H11G 109.5 . .
C8 C11A H11H 109.5 . .
H11G C11A H11H 109.5 . .
C8 C11A H11I 109.5 . .
H11G C11A H11I 109.5 . .
H11H C11A H11I 109.5 . .
C8 C11A H11J 109.5 . .
H11G C11A H11J 141.1 . .
H11H C11A H11J 56.3 . .
H11I C11A H11J 56.3 . .
C8 C11A H11K 109.5 . .
H11G C11A H11K 56.3 . .
H11H C11A H11K 141.1 . .
H11I C11A H11K 56.3 . .
H11J C11A H11K 109.5 . .
C8 C11A H11L 109.5 . .
H11G C11A H11L 56.3 . .
H11H C11A H11L 56.3 . .
H11I C11A H11L 141.1 . .
H11J C11A H11L 109.5 . .
H11K C11A H11L 109.5 . .
C8 C10B H10M 109.5 . .
C8 C10B H10N 109.5 . .
H10M C10B H10N 109.5 . .
C8 C10B H10O 109.5 . .
H10M C10B H10O 109.5 . .
H10N C10B H10O 109.5 . .
C8 C10B H10P 109.5 . .
H10M C10B H10P 141.1 . .
H10N C10B H10P 56.3 . .
H10O C10B H10P 56.3 . .
C8 C10B H10Q 109.5 . .
H10M C10B H10Q 56.3 . .
H10N C10B H10Q 141.1 . .
H10O C10B H10Q 56.3 . .
H10P C10B H10Q 109.5 . .
C8 C10B H10R 109.5 . .
H10M C10B H10R 56.3 . .
H10N C10B H10R 56.3 . .
H10O C10B H10R 141.1 . .
H10P C10B H10R 109.5 . .
H10Q C10B H10R 109.5 . .
C8 C11B H11M 109.5 . .
C8 C11B H11N 109.5 . .
H11M C11B H11N 109.5 . .
C8 C11B H11O 109.5 . .
H11M C11B H11O 109.5 . .
H11N C11B H11O 109.5 . .
C8 C11B H11P 109.5 . .
H11M C11B H11P 141.1 . .
H11N C11B H11P 56.3 . .
H11O C11B H11P 56.3 . .
C8 C11B H11Q 109.5 . .
H11M C11B H11Q 56.3 . .
H11N C11B H11Q 141.1 . .
H11O C11B H11Q 56.3 . .
H11P C11B H11Q 109.5 . .
C8 C11B H11R 109.5 . .
H11M C11B H11R 56.3 . .
H11N C11B H11R 56.3 . .
H11O C11B H11R 141.1 . .
H11P C11B H11R 109.5 . .
H11Q C11B H11R 109.5 . .
C8 C9B H9B1 109.5 . .
C8 C9B H9B2 109.5 . .
H9B1 C9B H9B2 109.5 . .
C8 C9B H9B3 109.5 . .
H9B1 C9B H9B3 109.5 . .
H9B2 C9B H9B3 109.5 . .
C8 C9B H9B4 109.5 . .
H9B1 C9B H9B4 141.1 . .
H9B2 C9B H9B4 56.3 . .
H9B3 C9B H9B4 56.3 . .
C8 C9B H9B5 109.5 . .
H9B1 C9B H9B5 56.3 . .
H9B2 C9B H9B5 141.1 . .
H9B3 C9B H9B5 56.3 . .
H9B4 C9B H9B5 109.5 . .
C8 C9B H9B6 109.5 . .
H9B1 C9B H9B6 56.3 . .
H9B2 C9B H9B6 56.3 . .
H9B3 C9B H9B6 141.1 . .
H9B4 C9B H9B6 109.5 . .
H9B5 C9B H9B6 109.5 . .
O1 C12 C13 109.8(5) . .
O1 C12 H12A 109.7 . .
C13 C12 H12A 109.7 . .
O1 C12 H12B 109.7 . .
C13 C12 H12B 109.7 . .
H12A C12 H12B 108.2 . .
C17 C13 C14 117.0(6) . .
C17 C13 C12 121.5(6) . .
C14 C13 C12 121.5(6) . .
N2 C14 C13 126.7(6) . .
N2 C14 H14 116.7 . .
C13 C14 H14 116.7 . .
N2 C15 C16 123.7(5) . .
N2 C15 C18 112.8(6) . .
C16 C15 C18 123.2(6) . .
C15 C16 C17 117.3(6) . .
C15 C16 H16 121.4 . .
C17 C16 H16 121.4 . .
C13 C17 C16 119.8(6) . .
C13 C17 H17 120.1 . .
C16 C17 H17 120.1 . .
N3 C18 C22 120.8(6) . .
N3 C18 C15 116.1(6) . .
C22 C18 C15 123.0(6) . .
N3 C19 C20 123.6(6) . .
N3 C19 H19 118.2 . .
C20 C19 H19 118.2 . .
C19 C20 C21 118.1(6) . .
C19 C20 C23 119.0(7) . .
C21 C20 C23 122.5(7) . .
C22 C21 C20 118.6(6) . .
C22 C21 H21 120.7 . .
C20 C21 H21 120.7 . .
C21 C22 C18 118.9(6) . .
C21 C22 H22 120.6 . .
C18 C22 H22 120.6 . .
C24 C23 C25 118.3(6) . .
C24 C23 C20 122.8(8) . .
C25 C23 C20 118.5(7) . .
O2 C24 C25 124.1(7) . 6
O2 C24 C23 116.7(7) . .
C25 C24 C23 119.2(7) 6 .
C24 C25 C23 122.3(6) 6 .
C24 C25 H25 118.9 6 .
C23 C25 H25 118.9 . .
O2 C26 H26A 109.5 . .
O2 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
O2 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O2 C26 H26D 109.5 . .
H26A C26 H26D 141.1 . .
H26B C26 H26D 56.3 . .
H26C C26 H26D 56.3 . .
O2 C26 H26E 109.5 . .
H26A C26 H26E 56.3 . .
H26B C26 H26E 141.1 . .
H26C C26 H26E 56.3 . .
H26D C26 H26E 109.5 . .
O2 C26 H26F 109.5 . .
H26A C26 H26F 56.3 . .
H26B C26 H26F 56.3 . .
H26C C26 H26F 141.1 . .
H26D C26 H26F 109.5 . .
H26E C26 H26F 109.5 . .
C1 N1 C1 112.0(3) 3 2
C1 N1 C1 112.0(3) 3 .
C1 N1 C1 112.0(3) 2 .
C14 N2 C15 115.4(5) . .
C14 N2 Fe1 128.8(4) . .
C15 N2 Fe1 115.5(4) . .
C19 N3 C18 119.9(5) . .
C19 N3 Fe1 126.2(5) . .
C18 N3 Fe1 113.3(4) . .
C3 O1 C12 118.2(5) . .
C24 O2 C26 117.1(6) . .
N2 Fe1 N2 93.3(2) 2 3
N2 Fe1 N2 93.3(2) 2 .
N2 Fe1 N2 93.3(2) 3 .
N2 Fe1 N3 173.6(2) 2 .
N2 Fe1 N3 91.6(2) 3 .
N2 Fe1 N3 82.2(2) . .
N2 Fe1 N3 91.6(2) 2 3
N2 Fe1 N3 82.2(2) 3 3
N2 Fe1 N3 173.6(2) . 3
N3 Fe1 N3 93.3(2) . 3
N2 Fe1 N3 82.2(2) 2 2
N2 Fe1 N3 173.6(2) 3 2
N2 Fe1 N3 91.6(2) . 2
N3 Fe1 N3 93.3(2) . 2
N3 Fe1 N3 93.3(2) 3 2
F6 P1 F1 89.8 . .
F6 P1 F4 91.1 . .
F1 P1 F4 90.4 . .
F6 P1 F2 91.3 . .
F1 P1 F2 178.86(8) . .
F4 P1 F2 89.5 . .
F6 P1 F5 90.5 . .
F1 P1 F5 89.7 . .
F4 P1 F5 178.47(9) . .
F2 P1 F5 90.3 . .
F6 P1 F3 179.52(7) . .
F1 P1 F3 89.8 . .
F4 P1 F3 89.2 . .
F2 P1 F3 89.0 . .
F5 P1 F3 89.2 . .
F12 P2 F7 89.8 . .
F12 P2 F10 91.1 . .
F7 P2 F10 90.4 . .
F12 P2 F8 91.3 . .
F7 P2 F8 178.86(7) . .
F10 P2 F8 89.5 . .
F12 P2 F11 90.5 . .
F7 P2 F11 89.7 . .
F10 P2 F11 178.46(5) . .
F8 P2 F11 90.3 . .
F12 P2 F9 179.53(5) . .
F7 P2 F9 89.8 . .
F10 P2 F9 89.2 . .
F8 P2 F9 89.0 . .
F11 P2 F9 89.2 . .
F11A P2A F7A 89.8 . .
F11A P2A F9A 91.1 . .
F7A P2A F9A 90.5 . .
F11A P2A F12A 91.3 . .
F7A P2A F12A 178.86(7) . .
F9A P2A F12A 89.5 . .
F11A P2A F10A 90.5 . .
F7A P2A F10A 89.7 . .
F9A P2A F10A 178.5 . .
F12A P2A F10A 90.4 . .
F11A P2A F8A 179.53(6) . .
F7A P2A F8A 89.8 . .
F9A P2A F8A 89.2 . .
F12A P2A F8A 89.0 . .
F10A P2A F8A 89.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.429(9) .
C1 N1 1.547(7) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.411(10) .
C2 C7 1.446(9) .
C3 C4 1.374(10) .
C3 O1 1.401(8) .
C4 C5 1.366(9) .
C4 H4 0.9500 .
C5 C6 1.451(10) .
C5 H5 0.9500 .
C6 C7 1.354(10) .
C6 C8 1.503(10) .
C7 H7 0.9500 .
C8 C11A 1.518(9) .
C8 C11 1.523(10) .
C8 C10A 1.528(9) .
C8 C9 1.532(10) .
C8 C9A 1.534(10) .
C8 C10 1.536(10) .
C8 C10B 1.547(10) .
C8 C9B 1.553(9) .
C8 C11B 1.559(10) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C9 H9D 0.9800 .
C9 H9E 0.9800 .
C9 H9F 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C10 H10D 0.9800 .
C10 H10E 0.9800 .
C10 H10F 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C11 H11D 0.9800 .
C11 H11E 0.9800 .
C11 H11F 0.9800 .
C9A H9A1 0.9800 .
C9A H9A2 0.9800 .
C9A H9A3 0.9800 .
C9A H9A4 0.9800 .
C9A H9A5 0.9800 .
C9A H9A6 0.9800 .
C10A H10G 0.9800 .
C10A H10H 0.9800 .
C10A H10I 0.9800 .
C10A H10J 0.9800 .
C10A H10K 0.9800 .
C10A H10L 0.9800 .
C11A H11G 0.9800 .
C11A H11H 0.9800 .
C11A H11I 0.9800 .
C11A H11J 0.9800 .
C11A H11K 0.9800 .
C11A H11L 0.9800 .
C10B H10M 0.9800 .
C10B H10N 0.9800 .
C10B H10O 0.9800 .
C10B H10P 0.9800 .
C10B H10Q 0.9800 .
C10B H10R 0.9800 .
C11B H11M 0.9800 .
C11B H11N 0.9800 .
C11B H11O 0.9800 .
C11B H11P 0.9800 .
C11B H11Q 0.9800 .
C11B H11R 0.9800 .
C9B H9B1 0.9800 .
C9B H9B2 0.9800 .
C9B H9B3 0.9800 .
C9B H9B4 0.9800 .
C9B H9B5 0.9800 .
C9B H9B6 0.9800 .
C12 O1 1.427(7) .
C12 C13 1.494(9) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C17 1.380(9) .
C13 C14 1.386(9) .
C14 N2 1.328(7) .
C14 H14 0.9500 .
C15 N2 1.362(7) .
C15 C16 1.402(9) .
C15 C18 1.473(8) .
C16 C17 1.414(9) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 N3 1.340(8) .
C18 C22 1.450(9) .
C19 N3 1.314(7) .
C19 C20 1.404(9) .
C19 H19 0.9500 .
C20 C21 1.416(9) .
C20 C23 1.516(9) .
C21 C22 1.381(9) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.384(9) .
C23 C25 1.395(10) .
C24 O2 1.342(8) .
C24 C25 1.345(9) 6
C25 C24 1.345(9) 6
C25 H25 0.9500 .
C26 O2 1.505(8) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C26 H26D 0.9800 .
C26 H26E 0.9800 .
C26 H26F 0.9800 .
N1 C1 1.547(7) 3
N1 C1 1.547(7) 2
N2 Fe1 1.951(5) .
N3 Fe1 1.990(5) .
Fe1 N2 1.951(5) 2
Fe1 N2 1.951(5) 3
Fe1 N3 1.990(5) 3
Fe1 N3 1.990(5) 2
P1 F6 1.5842 .
P1 F1 1.5900 .
P1 F4 1.5928 .
P1 F2 1.5966 .
P1 F5 1.6010 .
P1 F3 1.6097 .
P2 F12 1.5842 .
P2 F7 1.5903 .
P2 F10 1.5925 .
P2 F8 1.5973 .
P2 F11 1.6005 .
P2 F9 1.6096 .
P2A F11A 1.5842 .
P2A F7A 1.5904 .
P2A F9A 1.5922 .
P2A F12A 1.5974 .
P2A F10A 1.6004 .
P2A F8A 1.6096 .
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_4
N1 C1 C2 C3 76.4(7) . .
N1 C1 C2 C7 -111.3(6) . .
C1 C2 C3 C4 177.3(6) . .
C7 C2 C3 C4 4.5(9) . .
C1 C2 C3 O1 -9.1(8) . .
C7 C2 C3 O1 178.1(5) . .
O1 C3 C4 C5 -177.1(6) . .
C2 C3 C4 C5 -4.2(10) . .
C3 C4 C5 C6 4.6(10) . .
C4 C5 C6 C7 -5.7(10) . .
C4 C5 C6 C8 178.1(7) . .
C5 C6 C7 C2 6.5(10) . .
C8 C6 C7 C2 -177.4(6) . .
C3 C2 C7 C6 -5.9(9) . .
C1 C2 C7 C6 -178.6(6) . .
C7 C6 C8 C11A -69.1(18) . .
C5 C6 C8 C11A 106.9(17) . .
C7 C6 C8 C11 -178.3(15) . .
C5 C6 C8 C11 -2.3(17) . .
C7 C6 C8 C10A 162.1(14) . .
C5 C6 C8 C10A -21.9(16) . .
C7 C6 C8 C9 54.0(18) . .
C5 C6 C8 C9 -130.0(17) . .
C7 C6 C8 C9A 49.5(16) . .
C5 C6 C8 C9A -134.5(16) . .
C7 C6 C8 C10 -58.1(16) . .
C5 C6 C8 C10 117.9(16) . .
C7 C6 C8 C10B 123.1(13) . .
C5 C6 C8 C10B -60.9(13) . .
C7 C6 C8 C9B -133.0(11) . .
C5 C6 C8 C9B 43.0(12) . .
C7 C6 C8 C11B -27.5(13) . .
C5 C6 C8 C11B 148.5(12) . .
O1 C12 C13 C17 136.9(6) . .
O1 C12 C13 C14 -41.3(9) . .
C17 C13 C14 N2 -1.5(10) . .
C12 C13 C14 N2 176.9(6) . .
N2 C15 C16 C17 4.1(9) . .
C18 C15 C16 C17 177.3(6) . .
C14 C13 C17 C16 2.1(9) . .
C12 C13 C17 C16 -176.2(6) . .
C15 C16 C17 C13 -3.3(9) . .
N2 C15 C18 N3 3.1(8) . .
C16 C15 C18 N3 -170.7(6) . .
N2 C15 C18 C22 -172.6(5) . .
C16 C15 C18 C22 13.6(9) . .
N3 C19 C20 C21 -1.3(10) . .
N3 C19 C20 C23 172.3(6) . .
C19 C20 C21 C22 1.3(10) . .
C23 C20 C21 C22 -172.1(6) . .
C20 C21 C22 C18 0.0(10) . .
N3 C18 C22 C21 -1.4(10) . .
C15 C18 C22 C21 174.1(6) . .
C19 C20 C23 C24 37.8(9) . .
C21 C20 C23 C24 -148.8(6) . .
C19 C20 C23 C25 -134.8(6) . .
C21 C20 C23 C25 38.6(9) . .
C25 C23 C24 O2 -174.2(5) . .
C20 C23 C24 O2 13.2(9) . .
C25 C23 C24 C25 5.1(8) . 6
C20 C23 C24 C25 -167.5(6) . 6
C24 C23 C25 C24 -5.7(8) . 6
C20 C23 C25 C24 167.2(6) . 6
C2 C1 N1 C1 -153.4(6) . 3
C2 C1 N1 C1 79.8(9) . 2
C13 C14 N2 C15 2.0(9) . .
C13 C14 N2 Fe1 -172.0(5) . .
C16 C15 N2 C14 -3.3(8) . .
C18 C15 N2 C14 -177.1(5) . .
C16 C15 N2 Fe1 171.5(5) . .
C18 C15 N2 Fe1 -2.3(6) . .
C20 C19 N3 C18 -0.1(9) . .
C20 C19 N3 Fe1 -170.9(5) . .
C22 C18 N3 C19 1.4(9) . .
C15 C18 N3 C19 -174.4(5) . .
C22 C18 N3 Fe1 173.4(5) . .
C15 C18 N3 Fe1 -2.4(7) . .
C4 C3 O1 C12 -45.4(8) . .
C2 C3 O1 C12 141.2(5) . .
C13 C12 O1 C3 123.3(6) . .
C25 C24 O2 C26 -7.7(9) 6 .
C23 C24 O2 C26 171.5(6) . .
C14 N2 Fe1 N2 -9.7(5) . 2
C15 N2 Fe1 N2 176.3(4) . 2
C14 N2 Fe1 N2 83.7(4) . 3
C15 N2 Fe1 N2 -90.2(5) . 3
C14 N2 Fe1 N3 174.9(5) . .
C15 N2 Fe1 N3 0.9(4) . .
C14 N2 Fe1 N3 129.0(18) . 3
C15 N2 Fe1 N3 -45(2) . 3
C14 N2 Fe1 N3 -92.0(5) . 2
C15 N2 Fe1 N3 94.0(4) . 2
C19 N3 Fe1 N2 126.6(19) . 2
C18 N3 Fe1 N2 -45(2) . 2
C19 N3 Fe1 N2 -94.7(5) . 3
C18 N3 Fe1 N2 94.0(4) . 3
C19 N3 Fe1 N2 172.3(5) . .
C18 N3 Fe1 N2 0.9(4) . .
C19 N3 Fe1 N3 -12.4(5) . 3
C18 N3 Fe1 N3 176.3(4) . 3
C19 N3 Fe1 N3 81.1(4) . 2
C18 N3 Fe1 N3 -90.3(5) . 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 -0.175 -0.149 0.000 18615 8476 ' '
2 0.000 0.000 0.250 33 3 ' '
3 0.000 0.000 0.750 33 3 ' '
4 0.333 0.667 0.417 33 3 ' '
5 0.333 0.667 0.917 33 3 ' '
6 0.667 0.333 0.083 33 3 ' '
7 0.667 0.333 0.583 32 3 ' '
