#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/43/4124374.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_4124374
loop_
_publ_author_name
'Hernández Sánchez, Raúl'
'Zheng, Shao-Liang'
'Betley, Theodore A.'
_publ_section_title
;
 Ligand Field Strength Mediates Electron Delocalization in Octahedral
 [((H)L)2Fe6(L')m](n+) Clusters.
;
_journal_issue                   34
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11126
_journal_page_last               11143
_journal_paper_doi               10.1021/jacs.5b06453
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C70 H104 F18 Fe6 N20 O8 P3'
_chemical_formula_weight         2123.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.518(2)
_cell_angle_beta                 111.315(2)
_cell_angle_gamma                110.9370(10)
_cell_formula_units_Z            1
_cell_length_a                   13.4702(13)
_cell_length_b                   13.7249(13)
_cell_length_c                   14.289(2)
_cell_measurement_reflns_used    10098
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      50.107
_cell_measurement_theta_min      4.669
_cell_volume                     2108.2(4)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_data_collection       'APEX2 v2009.3.0 (Bruker-AXS, 2009)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
;
Bruker D8 goniometer with CCD area detector
;
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0608
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21007
_diffrn_reflns_theta_full        25.76
_diffrn_reflns_theta_max         25.76
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.168
_exptl_absorpt_correction_T_max  0.8922
_exptl_absorpt_correction_T_min  0.8443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1091
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         7963
_refine_ls_number_restraints     82
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0399
_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)+(0.0507P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.0996
_reflns_number_gt                6013
_reflns_number_total             7963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b06453_si_002.cif
_cod_data_source_block           zsl2
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4124374
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5290(3) 0.3946(3) 0.1061(3) 0.0230(8) Uani 1 1 d . . .
H1A H 0.5014 0.4371 0.0655 0.035 Uiso 1 1 calc R . .
H1B H 0.4775 0.3129 0.0612 0.035 Uiso 1 1 calc R . .
H1C H 0.6134 0.4159 0.1240 0.035 Uiso 1 1 calc R . .
C1A C 0.4202(3) 0.7306(3) 0.2893(3) 0.0214(8) Uani 1 1 d . . .
H1AA H 0.4663 0.7872 0.3619 0.026 Uiso 1 1 calc R . .
C1B C 0.9026(3) 0.5567(3) 0.5561(3) 0.0167(7) Uani 1 1 d . . .
H1BA H 0.8937 0.5124 0.5981 0.020 Uiso 1 1 calc R . .
C1C C 0.2115(3) 0.1146(3) 0.2157(3) 0.0167(7) Uani 1 1 d . . .
H1CA H 0.1692 0.1217 0.2552 0.020 Uiso 1 1 calc R . .
C2 C 0.5210(3) 0.4230(3) 0.2127(3) 0.0161(7) Uani 1 1 d . . .
C2A C 0.2879(4) 0.6742(4) 0.0981(3) 0.0403(11) Uani 1 1 d . . .
H2AA H 0.3165 0.6186 0.0872 0.060 Uiso 1 1 calc R . .
H2AB H 0.2943 0.7139 0.0495 0.060 Uiso 1 1 calc R . .
H2AC H 0.2029 0.6350 0.0813 0.060 Uiso 1 1 calc R . .
C2B C 1.0314(3) 0.6951(3) 0.5157(3) 0.0332(10) Uani 1 1 d . . .
H2BA H 0.9606 0.6596 0.4426 0.050 Uiso 1 1 calc R . .
H2BB H 1.1041 0.7066 0.5089 0.050 Uiso 1 1 calc R . .
H2BC H 1.0419 0.7687 0.5563 0.050 Uiso 1 1 calc R . .
C2C C 0.2149(3) 0.0049(3) 0.0600(3) 0.0282(9) Uani 1 1 d . . .
H2CA H 0.2883 0.0760 0.0850 0.042 Uiso 1 1 calc R . .
H2CB H 0.1581 -0.0170 -0.0167 0.042 Uiso 1 1 calc R . .
H2CC H 0.2366 -0.0551 0.0667 0.042 Uiso 1 1 calc R . .
C3 C 0.6166(3) 0.5461(3) 0.2850(2) 0.0148(7) Uani 1 1 d . . .
H3A H 0.6975 0.5519 0.3038 0.018 Uiso 1 1 calc R . .
H3B H 0.6052 0.5925 0.2418 0.018 Uiso 1 1 calc R . .
C3A C 0.3555(4) 0.8616(3) 0.2352(4) 0.0398(11) Uani 1 1 d . . .
H3AA H 0.2717 0.8447 0.2152 0.060 Uiso 1 1 calc R . .
H3AB H 0.3827 0.9020 0.1932 0.060 Uiso 1 1 calc R . .
H3AC H 0.4082 0.9094 0.3137 0.060 Uiso 1 1 calc R . .
C3B C 1.1205(3) 0.6343(3) 0.6639(3) 0.0254(8) Uani 1 1 d . . .
H3BA H 1.1677 0.7127 0.7187 0.038 Uiso 1 1 calc R . .
H3BB H 1.1706 0.6166 0.6349 0.038 Uiso 1 1 calc R . .
H3BC H 1.0955 0.5821 0.6979 0.038 Uiso 1 1 calc R . .
C3C C 0.0401(3) -0.0727(3) 0.0963(3) 0.0269(9) Uani 1 1 d . . .
H3CA H 0.0515 -0.1356 0.1108 0.040 Uiso 1 1 calc R . .
H3CB H -0.0151 -0.0988 0.0182 0.040 Uiso 1 1 calc R . .
H3CC H 0.0053 -0.0464 0.1393 0.040 Uiso 1 1 calc R . .
C4 C 0.5479(3) 0.3429(3) 0.2628(3) 0.0170(7) Uani 1 1 d . . .
H4A H 0.4828 0.2642 0.2125 0.020 Uiso 1 1 calc R . .
H4B H 0.6249 0.3481 0.2673 0.020 Uiso 1 1 calc R . .
C5 C 0.3942(3) 0.4051(3) 0.1809(2) 0.0158(7) Uani 1 1 d . . .
H5A H 0.3830 0.4598 0.1487 0.019 Uiso 1 1 calc R . .
H5B H 0.3361 0.3277 0.1228 0.019 Uiso 1 1 calc R . .
C31 C 0.6953(3) 0.7181(3) 0.4341(2) 0.0136(7) Uani 1 1 d . . .
C32 C 0.7900(3) 0.7725(3) 0.4140(3) 0.0167(7) Uani 1 1 d . . .
H32 H 0.8113 0.7290 0.3714 0.020 Uiso 1 1 calc R . .
C33 C 0.8530(3) 0.8903(3) 0.4563(3) 0.0208(8) Uani 1 1 d . . .
H33 H 0.9163 0.9269 0.4412 0.025 Uiso 1 1 calc R . .
C34 C 0.8248(3) 0.9555(3) 0.5204(3) 0.0206(8) Uani 1 1 d . . .
H34 H 0.8686 1.0362 0.5491 0.025 Uiso 1 1 calc R . .
C35 C 0.7316(3) 0.9018(3) 0.5425(3) 0.0179(7) Uani 1 1 d . . .
H35 H 0.7120 0.9457 0.5866 0.021 Uiso 1 1 calc R . .
C36 C 0.6676(3) 0.7837(2) 0.4996(3) 0.0133(7) Uani 1 1 d . . .
C41 C 0.6021(3) 0.2919(3) 0.4146(3) 0.0151(7) Uani 1 1 d . . .
C42 C 0.5870(3) 0.1885(3) 0.3523(3) 0.0195(8) Uani 1 1 d . . .
H42 H 0.5427 0.1584 0.2746 0.023 Uiso 1 1 calc R . .
C43 C 0.6368(3) 0.1304(3) 0.4045(3) 0.0250(9) Uani 1 1 d . . .
H43 H 0.6261 0.0602 0.3619 0.030 Uiso 1 1 calc R . .
C44 C 0.7016(3) 0.1725(3) 0.5171(3) 0.0240(8) Uani 1 1 d . . .
H44 H 0.7352 0.1315 0.5513 0.029 Uiso 1 1 calc R . .
C45 C 0.7178(3) 0.2747(3) 0.5805(3) 0.0187(7) Uani 1 1 d . . .
H45 H 0.7628 0.3042 0.6581 0.022 Uiso 1 1 calc R . .
C46 C 0.3325(3) 0.6665(2) 0.4708(3) 0.0143(7) Uani 1 1 d . . .
C51 C 0.2327(3) 0.3788(3) 0.2218(3) 0.0151(7) Uani 1 1 d . . .
C52 C 0.1622(3) 0.3865(3) 0.1270(3) 0.0187(8) Uani 1 1 d . . .
H52 H 0.1989 0.4210 0.0890 0.022 Uiso 1 1 calc R . .
C53 C 0.0385(3) 0.3437(3) 0.0885(3) 0.0211(8) Uani 1 1 d . . .
H53 H -0.0089 0.3515 0.0255 0.025 Uiso 1 1 calc R . .
C54 C -0.0171(3) 0.2896(3) 0.1408(3) 0.0194(8) Uani 1 1 d . . .
H54 H -0.1025 0.2579 0.1119 0.023 Uiso 1 1 calc R . .
C55 C 0.9482(3) 0.7183(3) 0.7649(3) 0.0156(7) Uani 1 1 d . . .
H55 H 0.9863 0.7564 0.7296 0.019 Uiso 1 1 calc R . .
C56 C 0.8227(3) 0.6700(2) 0.7219(2) 0.0127(7) Uani 1 1 d . . .
N1A N 0.3615(3) 0.7558(3) 0.2109(3) 0.0270(7) Uani 1 1 d . . .
N1B N 1.0127(2) 0.6214(2) 0.5743(2) 0.0185(6) Uani 1 1 d . . .
N1C N 0.1577(2) 0.0213(2) 0.1272(2) 0.0191(6) Uani 1 1 d . . .
N3 N 0.6173(2) 0.5968(2) 0.3885(2) 0.0129(6) Uani 1 1 d . . .
N4 N 0.5585(2) 0.3628(2) 0.3730(2) 0.0132(6) Uani 1 1 d . . .
N5 N 0.3615(2) 0.4175(2) 0.2699(2) 0.0135(6) Uani 1 1 d . . .
N33 N 0.5695(2) 0.7208(2) 0.5139(2) 0.0135(6) Uani 1 1 d . . .
H33A H 0.5258 0.7589 0.5198 0.016 Uiso 1 1 calc R . .
N44 N 0.3250(2) 0.5638(2) 0.4145(2) 0.0122(6) Uani 1 1 d . . .
H44A H 0.2521 0.5187 0.3494 0.015 Uiso 1 1 calc R . .
N55 N 0.7424(2) 0.6643(2) 0.6221(2) 0.0117(6) Uani 1 1 d . . .
H55A H 0.7785 0.7256 0.6063 0.014 Uiso 1 1 calc R . .
O1 O 0.4199(2) 0.63720(18) 0.27521(18) 0.0200(5) Uani 1 1 d . . .
O2 O 0.8090(2) 0.55054(17) 0.48623(18) 0.0161(5) Uani 1 1 d . . .
O3 O 0.3159(2) 0.19470(17) 0.25093(18) 0.0174(5) Uani 1 1 d . . .
Fe1 Fe 0.46596(4) 0.56971(4) 0.39608(4) 0.01189(12) Uani 1 1 d . . .
Fe2 Fe 0.64689(4) 0.51785(3) 0.49148(4) 0.01118(12) Uani 1 1 d . . .
Fe3 Fe 0.40658(4) 0.35071(3) 0.37903(4) 0.01150(12) Uani 1 1 d . . .
C100 C 0.1864(5) 0.0024(4) 0.7632(4) 0.0461(12) Uani 1 1 d . . .
H100 H 0.2150 -0.0473 0.7406 0.055 Uiso 1 1 calc R . .
C101 C 0.2164(4) 0.1905(3) 0.8336(3) 0.0323(9) Uani 1 1 d . . .
H10A H 0.1292 0.1583 0.7850 0.048 Uiso 1 1 calc R . .
H10B H 0.2607 0.2627 0.8301 0.048 Uiso 1 1 calc R . .
H10C H 0.2318 0.2038 0.9089 0.048 Uiso 1 1 calc R . .
C102 C 0.3761(4) 0.1577(3) 0.8051(3) 0.0320(9) Uani 1 1 d . . .
H10D H 0.4387 0.2080 0.8811 0.048 Uiso 1 1 calc R . .
H10E H 0.3778 0.2009 0.7589 0.048 Uiso 1 1 calc R . .
H10F H 0.3916 0.0953 0.7795 0.048 Uiso 1 1 calc R . .
N100 N 0.2574(3) 0.1115(3) 0.7991(2) 0.0281(7) Uani 1 1 d . . .
O100 O 0.0845(3) -0.0414(3) 0.7562(3) 0.0618(10) Uani 1 1 d . . .
P2 P 0.5000 1.0000 1.0000 0.0333(5) Uani 0.499(2) 2 d SPU . 1
F7 F 0.3574(6) 0.9123(6) 0.9221(7) 0.0896(19) Uani 0.499(2) 1 d PU . 1
F8 F 0.5666(14) 0.924(2) 0.997(2) 0.054(3) Uani 0.499(2) 1 d PU . 1
F9 F 0.5146(8) 1.0193(7) 0.8972(6) 0.0686(16) Uani 0.499(2) 1 d PU . 1
P2A P 0.5000 1.0000 1.0000 0.0333(5) Uani 0.499(2) 2 d SP . 2
F7A F 0.3969(7) 0.9020(6) 1.0038(8) 0.0896(19) Uani 0.501(2) 1 d P . 2
F8A F 0.5293(14) 0.899(2) 0.973(2) 0.054(3) Uani 0.501(2) 1 d P . 2
F9A F 0.4280(8) 0.9539(6) 0.8705(5) 0.0686(16) Uani 0.501(2) 1 d P . 2
P1 P 0.04530(10) 0.36790(10) 0.79817(9) 0.0346(3) Uani 0.717(6) 1 d PU A 1
F1 F 0.1573(6) 0.4153(4) 0.7730(7) 0.0609(13) Uani 0.717(6) 1 d PDU A 1
F2 F -0.0119(6) 0.2466(5) 0.6938(4) 0.0513(13) Uani 0.717(6) 1 d PU A 1
F3 F -0.0723(5) 0.3051(5) 0.8152(5) 0.0616(16) Uani 0.717(6) 1 d PU A 1
F4 F 0.1030(6) 0.4804(5) 0.9036(4) 0.1069(19) Uani 0.717(6) 1 d PDU A 1
F5 F -0.0142(4) 0.4184(4) 0.7194(4) 0.0402(10) Uani 0.717(6) 1 d PU A 1
F6 F 0.1111(5) 0.3271(5) 0.8880(4) 0.0598(14) Uani 0.717(6) 1 d PU A 1
P1A P 0.04530(10) 0.36790(10) 0.79817(9) 0.0346(3) Uani 0.283(6) 1 d P A 2
F1A F 0.1364(19) 0.3719(11) 0.7540(19) 0.0609(13) Uani 0.283(6) 1 d PD A 2
F2A F -0.0335(17) 0.2488(14) 0.7225(12) 0.0513(13) Uani 0.283(6) 1 d P A 2
F3A F -0.0530(15) 0.3636(12) 0.8351(13) 0.0616(16) Uani 0.283(6) 1 d P A 2
F4A F 0.1597(16) 0.5277(12) 0.8668(11) 0.1069(19) Uani 0.283(6) 1 d PD A 2
F5A F -0.0081(13) 0.4469(11) 0.7627(10) 0.0402(10) Uani 0.283(6) 1 d P A 2
F6A F 0.1500(13) 0.3945(13) 0.9067(10) 0.0598(14) Uani 0.283(6) 1 d P A 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'
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'
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'
P P 0.1023 0.0942 '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 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O1 C1A N1A 124.6(3) . .
O1 C1A H1AA 117.7 . .
N1A C1A H1AA 117.7 . .
O2 C1B N1B 123.3(3) . .
O2 C1B H1BA 118.3 . .
N1B C1B H1BA 118.3 . .
O3 C1C N1C 123.6(3) . .
O3 C1C H1CA 118.2 . .
N1C C1C H1CA 118.2 . .
C5 C2 C4 112.7(3) . .
C5 C2 C3 112.2(3) . .
C4 C2 C3 111.8(3) . .
C5 C2 C1 106.8(3) . .
C4 C2 C1 106.4(3) . .
C3 C2 C1 106.4(3) . .
N1A C2A H2AA 109.5 . .
N1A C2A H2AB 109.5 . .
H2AA C2A H2AB 109.5 . .
N1A C2A H2AC 109.5 . .
H2AA C2A H2AC 109.5 . .
H2AB C2A H2AC 109.5 . .
N1B C2B H2BA 109.5 . .
N1B C2B H2BB 109.5 . .
H2BA C2B H2BB 109.5 . .
N1B C2B H2BC 109.5 . .
H2BA C2B H2BC 109.5 . .
H2BB C2B H2BC 109.5 . .
N1C C2C H2CA 109.5 . .
N1C C2C H2CB 109.5 . .
H2CA C2C H2CB 109.5 . .
N1C C2C H2CC 109.5 . .
H2CA C2C H2CC 109.5 . .
H2CB C2C H2CC 109.5 . .
N3 C3 C2 116.2(2) . .
N3 C3 H3A 108.2 . .
C2 C3 H3A 108.2 . .
N3 C3 H3B 108.2 . .
C2 C3 H3B 108.2 . .
H3A C3 H3B 107.4 . .
N1A C3A H3AA 109.5 . .
N1A C3A H3AB 109.5 . .
H3AA C3A H3AB 109.5 . .
N1A C3A H3AC 109.5 . .
H3AA C3A H3AC 109.5 . .
H3AB C3A H3AC 109.5 . .
N1B C3B H3BA 109.5 . .
N1B C3B H3BB 109.5 . .
H3BA C3B H3BB 109.5 . .
N1B C3B H3BC 109.5 . .
H3BA C3B H3BC 109.5 . .
H3BB C3B H3BC 109.5 . .
N1C C3C H3CA 109.5 . .
N1C C3C H3CB 109.5 . .
H3CA C3C H3CB 109.5 . .
N1C C3C H3CC 109.5 . .
H3CA C3C H3CC 109.5 . .
H3CB C3C H3CC 109.5 . .
N4 C4 C2 116.1(2) . .
N4 C4 H4A 108.3 . .
C2 C4 H4A 108.3 . .
N4 C4 H4B 108.3 . .
C2 C4 H4B 108.3 . .
H4A C4 H4B 107.4 . .
N5 C5 C2 116.5(3) . .
N5 C5 H5A 108.2 . .
C2 C5 H5A 108.2 . .
N5 C5 H5B 108.2 . .
C2 C5 H5B 108.2 . .
H5A C5 H5B 107.3 . .
C32 C31 C36 119.2(3) . .
C32 C31 N3 125.3(3) . .
C36 C31 N3 115.5(3) . .
C33 C32 C31 119.9(3) . .
C33 C32 H32 120.1 . .
C31 C32 H32 120.1 . .
C32 C33 C34 121.0(3) . .
C32 C33 H33 119.5 . .
C34 C33 H33 119.5 . .
C33 C34 C35 119.5(3) . .
C33 C34 H34 120.2 . .
C35 C34 H34 120.2 . .
C36 C35 C34 119.7(3) . .
C36 C35 H35 120.1 . .
C34 C35 H35 120.1 . .
C35 C36 C31 120.7(3) . .
C35 C36 N33 124.4(3) . .
C31 C36 N33 114.9(3) . .
C42 C41 C46 118.5(3) . 2_666
C42 C41 N4 126.4(3) . .
C46 C41 N4 115.1(3) 2_666 .
C43 C42 C41 119.7(3) . .
C43 C42 H42 120.1 . .
C41 C42 H42 120.1 . .
C44 C43 C42 121.2(3) . .
C44 C43 H43 119.4 . .
C42 C43 H43 119.4 . .
C43 C44 C45 120.2(3) . .
C43 C44 H44 119.9 . .
C45 C44 H44 119.9 . .
C44 C45 C46 119.2(3) . 2_666
C44 C45 H45 120.4 . .
C46 C45 H45 120.4 2_666 .
C45 C46 C41 121.2(3) 2_666 2_666
C45 C46 N44 124.1(3) 2_666 .
C41 C46 N44 114.7(3) 2_666 .
C52 C51 C56 119.2(3) . 2_666
C52 C51 N5 125.8(3) . .
C56 C51 N5 115.0(3) 2_666 .
C53 C52 C51 119.7(3) . .
C53 C52 H52 120.1 . .
C51 C52 H52 120.1 . .
C54 C53 C52 120.8(3) . .
C54 C53 H53 119.6 . .
C52 C53 H53 119.6 . .
C55 C54 C53 120.0(3) 2_666 .
C55 C54 H54 120.0 2_666 .
C53 C54 H54 120.0 . .
C54 C55 C56 119.7(3) 2_666 .
C54 C55 H55 120.2 2_666 .
C56 C55 H55 120.2 . .
C55 C56 C51 120.3(3) . 2_666
C55 C56 N55 124.8(3) . .
C51 C56 N55 114.9(3) 2_666 .
C1A N1A C2A 121.4(3) . .
C1A N1A C3A 121.3(3) . .
C2A N1A C3A 116.9(3) . .
C1B N1B C2B 120.3(3) . .
C1B N1B C3B 121.4(3) . .
C2B N1B C3B 117.7(3) . .
C1C N1C C2C 121.7(3) . .
C1C N1C C3C 120.5(3) . .
C2C N1C C3C 117.8(3) . .
C31 N3 C3 108.1(2) . .
C31 N3 Fe1 107.93(19) . .
C3 N3 Fe1 122.6(2) . .
C31 N3 Fe2 116.29(19) . .
C3 N3 Fe2 114.37(19) . .
Fe1 N3 Fe2 86.67(10) . .
C41 N4 C4 108.6(2) . .
C41 N4 Fe2 109.13(19) . .
C4 N4 Fe2 122.67(19) . .
C41 N4 Fe3 114.49(19) . .
C4 N4 Fe3 114.0(2) . .
Fe2 N4 Fe3 86.80(9) . .
C51 N5 C5 108.6(2) . .
C51 N5 Fe3 108.51(19) . .
C5 N5 Fe3 121.4(2) . .
C51 N5 Fe1 114.95(19) . .
C5 N5 Fe1 115.24(19) . .
Fe3 N5 Fe1 86.90(10) . .
C36 N33 Fe1 110.24(19) . .
C36 N33 Fe3 120.4(2) . 2_666
Fe1 N33 Fe3 89.07(10) . 2_666
C36 N33 H33A 111.7 . .
Fe1 N33 H33A 111.7 . .
Fe3 N33 H33A 111.7 2_666 .
C46 N44 Fe2 111.1(2) . 2_666
C46 N44 Fe1 118.65(19) . .
Fe2 N44 Fe1 89.30(10) 2_666 .
C46 N44 H44A 111.9 . .
Fe2 N44 H44A 111.9 2_666 .
Fe1 N44 H44A 111.9 . .
C56 N55 Fe3 110.70(19) . 2_666
C56 N55 Fe2 118.67(19) . .
Fe3 N55 Fe2 89.54(10) 2_666 .
C56 N55 H55A 112.0 . .
Fe3 N55 H55A 112.0 2_666 .
Fe2 N55 H55A 112.0 . .
C1A O1 Fe1 127.0(2) . .
C1B O2 Fe2 127.4(2) . .
C1C O3 Fe3 128.5(2) . .
N33 Fe1 N3 83.23(10) . .
N33 Fe1 N44 89.78(10) . .
N3 Fe1 N44 172.72(10) . .
N33 Fe1 N5 177.17(11) . .
N3 Fe1 N5 95.21(10) . .
N44 Fe1 N5 91.68(10) . .
N33 Fe1 O1 92.22(10) . .
N3 Fe1 O1 88.78(10) . .
N44 Fe1 O1 89.42(10) . .
N5 Fe1 O1 85.37(10) . .
N33 Fe1 Fe2 87.52(8) . .
N3 Fe1 Fe2 47.15(8) . .
N44 Fe1 Fe2 134.89(8) . .
N5 Fe1 Fe2 93.16(8) . .
O1 Fe1 Fe2 135.68(6) . .
N33 Fe1 Fe3 135.96(8) . .
N3 Fe1 Fe3 93.43(7) . .
N44 Fe1 Fe3 93.03(7) . .
N5 Fe1 Fe3 46.37(8) . .
O1 Fe1 Fe3 131.71(6) . .
Fe2 Fe1 Fe3 60.364(16) . .
N33 Fe1 Fe3 45.96(8) . 2_666
N3 Fe1 Fe3 90.14(7) . 2_666
N44 Fe1 Fe3 86.47(8) . 2_666
N5 Fe1 Fe3 136.56(8) . 2_666
O1 Fe1 Fe3 137.92(6) . 2_666
Fe2 Fe1 Fe3 60.327(16) . 2_666
Fe3 Fe1 Fe3 90.344(18) . 2_666
N33 Fe1 Fe2 93.72(8) . 2_666
N3 Fe1 Fe2 137.55(8) . 2_666
N44 Fe1 Fe2 44.76(7) . 2_666
N5 Fe1 Fe2 89.02(7) . 2_666
O1 Fe1 Fe2 133.66(6) . 2_666
Fe2 Fe1 Fe2 90.50(2) . 2_666
Fe3 Fe1 Fe2 60.204(15) . 2_666
Fe3 Fe1 Fe2 60.080(18) 2_666 2_666
N44 Fe2 N55 90.49(10) 2_666 .
N44 Fe2 N4 82.66(11) 2_666 .
N55 Fe2 N4 173.05(11) . .
N44 Fe2 N3 177.26(10) 2_666 .
N55 Fe2 N3 91.89(10) . .
N4 Fe2 N3 94.93(10) . .
N44 Fe2 O2 92.33(10) 2_666 .
N55 Fe2 O2 87.23(9) . .
N4 Fe2 O2 91.85(9) . .
N3 Fe2 O2 86.44(10) . .
N44 Fe2 Fe1 135.06(8) 2_666 .
N55 Fe2 Fe1 92.41(8) . .
N4 Fe2 Fe1 93.29(8) . .
N3 Fe2 Fe1 46.18(7) . .
O2 Fe2 Fe1 132.60(6) . .
N44 Fe2 Fe3 87.02(8) 2_666 .
N55 Fe2 Fe3 134.01(7) . .
N4 Fe2 Fe3 47.13(7) . .
N3 Fe2 Fe3 92.29(7) . .
O2 Fe2 Fe3 138.75(6) . .
Fe1 Fe2 Fe3 59.840(18) . .
N44 Fe2 Fe1 45.94(7) 2_666 2_666
N55 Fe2 Fe1 86.49(7) . 2_666
N4 Fe2 Fe1 89.57(7) . 2_666
N3 Fe2 Fe1 135.59(7) . 2_666
O2 Fe2 Fe1 137.65(7) . 2_666
Fe1 Fe2 Fe1 89.50(2) . 2_666
Fe3 Fe2 Fe1 59.802(18) . 2_666
N44 Fe2 Fe3 93.44(7) 2_666 2_666
N55 Fe2 Fe3 44.45(7) . 2_666
N4 Fe2 Fe3 136.83(7) . 2_666
N3 Fe2 Fe3 89.21(7) . 2_666
O2 Fe2 Fe3 131.31(6) . 2_666
Fe1 Fe2 Fe3 59.980(18) . 2_666
Fe3 Fe2 Fe3 89.843(19) . 2_666
Fe1 Fe2 Fe3 59.619(17) 2_666 2_666
N55 Fe3 N33 89.50(11) 2_666 2_666
N55 Fe3 N5 83.17(11) 2_666 .
N33 Fe3 N5 172.60(10) 2_666 .
N55 Fe3 N4 177.52(10) 2_666 .
N33 Fe3 N4 91.95(11) 2_666 .
N5 Fe3 N4 95.34(10) . .
N55 Fe3 O3 91.94(9) 2_666 .
N33 Fe3 O3 90.83(10) 2_666 .
N5 Fe3 O3 88.42(10) . .
N4 Fe3 O3 86.02(9) . .
N55 Fe3 Fe1 87.95(7) 2_666 .
N33 Fe3 Fe1 134.30(7) 2_666 .
N5 Fe3 Fe1 46.73(7) . .
N4 Fe3 Fe1 92.47(7) . .
O3 Fe3 Fe1 134.85(7) . .
N55 Fe3 Fe1 93.35(7) 2_666 2_666
N33 Fe3 Fe1 44.97(7) 2_666 2_666
N5 Fe3 Fe1 136.24(7) . 2_666
N4 Fe3 Fe1 89.10(7) . 2_666
O3 Fe3 Fe1 135.35(7) . 2_666
Fe1 Fe3 Fe1 89.656(18) . 2_666
N55 Fe3 Fe2 135.86(7) 2_666 .
N33 Fe3 Fe2 93.01(8) 2_666 .
N5 Fe3 Fe2 92.96(7) . .
N4 Fe3 Fe2 46.07(7) . .
O3 Fe3 Fe2 132.02(6) . .
Fe1 Fe3 Fe2 59.796(16) . .
Fe1 Fe3 Fe2 60.118(16) 2_666 .
N55 Fe3 Fe2 46.01(7) 2_666 2_666
N33 Fe3 Fe2 86.38(7) 2_666 2_666
N5 Fe3 Fe2 89.24(7) . 2_666
N4 Fe3 Fe2 136.10(7) . 2_666
O3 Fe3 Fe2 137.82(6) . 2_666
Fe1 Fe3 Fe2 60.177(16) . 2_666
Fe1 Fe3 Fe2 59.694(17) 2_666 2_666
Fe2 Fe3 Fe2 90.157(19) . 2_666
O100 C100 N100 125.2(5) . .
O100 C100 H100 117.4 . .
N100 C100 H100 117.4 . .
N100 C101 H10A 109.5 . .
N100 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
N100 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
N100 C102 H10D 109.5 . .
N100 C102 H10E 109.5 . .
H10D C102 H10E 109.5 . .
N100 C102 H10F 109.5 . .
H10D C102 H10F 109.5 . .
H10E C102 H10F 109.5 . .
C100 N100 C102 122.6(4) . .
C100 N100 C101 119.1(4) . .
C102 N100 C101 118.3(3) . .
F8 P2 F8 180.00(2) . 2_677
F8 P2 F7 105.2(8) . .
F8 P2 F7 74.8(8) 2_677 .
F8 P2 F7 74.8(8) . 2_677
F8 P2 F7 105.2(8) 2_677 2_677
F7 P2 F7 180.0(4) . 2_677
F8 P2 F9 92.4(13) . 2_677
F8 P2 F9 87.6(13) 2_677 2_677
F7 P2 F9 88.7(4) . 2_677
F7 P2 F9 91.3(4) 2_677 2_677
F8 P2 F9 87.6(13) . .
F8 P2 F9 92.4(13) 2_677 .
F7 P2 F9 91.3(4) . .
F7 P2 F9 88.7(4) 2_677 .
F9 P2 F9 179.999(6) 2_677 .
F5 P1 F4 92.1(3) . .
F5 P1 F6 174.7(3) . .
F4 P1 F6 82.6(3) . .
F5 P1 F1 85.8(4) . .
F4 P1 F1 94.3(3) . .
F6 P1 F1 94.5(4) . .
F5 P1 F3 96.2(3) . .
F4 P1 F3 91.8(3) . .
F6 P1 F3 84.0(3) . .
F1 P1 F3 173.4(2) . .
F5 P1 F2 91.7(3) . .
F4 P1 F2 176.2(3) . .
F6 P1 F2 93.6(3) . .
F1 P1 F2 86.5(2) . .
F3 P1 F2 87.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.541(4) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C1A O1 1.252(4) .
C1A N1A 1.311(4) .
C1A H1AA 0.9500 .
C1B O2 1.251(4) .
C1B N1B 1.317(4) .
C1B H1BA 0.9500 .
C1C O3 1.257(4) .
C1C N1C 1.316(4) .
C1C H1CA 0.9500 .
C2 C5 1.507(4) .
C2 C4 1.513(5) .
C2 C3 1.517(4) .
C2A N1A 1.448(5) .
C2A H2AA 0.9800 .
C2A H2AB 0.9800 .
C2A H2AC 0.9800 .
C2B N1B 1.458(4) .
C2B H2BA 0.9800 .
C2B H2BB 0.9800 .
C2B H2BC 0.9800 .
C2C N1C 1.461(4) .
C2C H2CA 0.9800 .
C2C H2CB 0.9800 .
C2C H2CC 0.9800 .
C3 N3 1.487(4) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3A N1A 1.456(5) .
C3A H3AA 0.9800 .
C3A H3AB 0.9800 .
C3A H3AC 0.9800 .
C3B N1B 1.465(4) .
C3B H3BA 0.9800 .
C3B H3BB 0.9800 .
C3B H3BC 0.9800 .
C3C N1C 1.467(4) .
C3C H3CA 0.9800 .
C3C H3CB 0.9800 .
C3C H3CC 0.9800 .
C4 N4 1.483(4) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 N5 1.485(4) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C31 C32 1.396(4) .
C31 C36 1.398(4) .
C31 N3 1.443(4) .
C32 C33 1.386(4) .
C32 H32 0.9500 .
C33 C34 1.388(5) .
C33 H33 0.9500 .
C34 C35 1.394(4) .
C34 H34 0.9500 .
C35 C36 1.390(4) .
C35 H35 0.9500 .
C36 N33 1.411(4) .
C41 C42 1.400(4) .
C41 C46 1.405(5) 2_666
C41 N4 1.431(4) .
C42 C43 1.386(5) .
C42 H42 0.9500 .
C43 C44 1.378(5) .
C43 H43 0.9500 .
C44 C45 1.386(4) .
C44 H44 0.9500 .
C45 C46 1.391(5) 2_666
C45 H45 0.9500 .
C46 C45 1.391(5) 2_666
C46 C41 1.405(5) 2_666
C46 N44 1.410(4) .
C51 C52 1.395(5) .
C51 C56 1.402(4) 2_666
C51 N5 1.442(4) .
C52 C53 1.386(5) .
C52 H52 0.9500 .
C53 C54 1.385(5) .
C53 H53 0.9500 .
C54 C55 1.383(5) 2_666
C54 H54 0.9500 .
C55 C54 1.383(5) 2_666
C55 C56 1.394(4) .
C55 H55 0.9500 .
C56 C51 1.402(4) 2_666
C56 N55 1.408(4) .
N3 Fe1 1.986(3) .
N3 Fe2 2.018(3) .
N4 Fe2 1.993(2) .
N4 Fe3 2.028(3) .
N5 Fe3 1.993(3) .
N5 Fe1 2.005(2) .
N33 Fe1 1.948(2) .
N33 Fe3 1.981(3) 2_666
N33 H33A 0.9300 .
N44 Fe2 1.947(3) 2_666
N44 Fe1 1.987(2) .
N44 H44A 0.9300 .
N55 Fe3 1.937(3) 2_666
N55 Fe2 1.990(2) .
N55 H55A 0.9300 .
O1 Fe1 2.133(2) .
O2 Fe2 2.100(2) .
O3 Fe3 2.057(2) .
Fe1 Fe2 2.7477(7) .
Fe1 Fe3 2.7490(7) .
Fe1 Fe3 2.7557(8) 2_666
Fe1 Fe2 2.7645(7) 2_666
Fe2 N44 1.947(3) 2_666
Fe2 Fe3 2.7634(7) .
Fe2 Fe1 2.7645(7) 2_666
Fe2 Fe3 2.7653(6) 2_666
Fe3 N55 1.937(3) 2_666
Fe3 N33 1.981(3) 2_666
Fe3 Fe1 2.7557(8) 2_666
Fe3 Fe2 2.7652(6) 2_666
C100 O100 1.240(5) .
C100 N100 1.307(5) .
C100 H100 0.9500 .
C101 N100 1.455(5) .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
C102 N100 1.455(5) .
C102 H10D 0.9800 .
C102 H10E 0.9800 .
C102 H10F 0.9800 .
P2 F8 1.61(2) .
P2 F8 1.61(2) 2_677
P2 F7 1.609(7) .
P2 F7 1.609(7) 2_677
P2 F9 1.615(6) 2_677
P2 F9 1.615(6) .
P1 F5 1.572(5) .
P1 F4 1.594(5) .
P1 F6 1.607(5) .
P1 F1 1.620(6) .
P1 F3 1.646(5) .
P1 F2 1.661(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_4
C5 C2 C3 N3 57.2(4) . .
C4 C2 C3 N3 -70.5(4) . .
C1 C2 C3 N3 173.7(3) . .
C5 C2 C4 N4 -69.6(3) . .
C3 C2 C4 N4 57.9(4) . .
C1 C2 C4 N4 173.6(3) . .
C4 C2 C5 N5 58.2(3) . .
C3 C2 C5 N5 -69.0(4) . .
C1 C2 C5 N5 174.7(3) . .
C36 C31 C32 C33 -1.8(5) . .
N3 C31 C32 C33 175.3(3) . .
C31 C32 C33 C34 1.2(5) . .
C32 C33 C34 C35 -0.1(5) . .
C33 C34 C35 C36 -0.4(5) . .
C34 C35 C36 C31 -0.2(5) . .
C34 C35 C36 N33 -178.0(3) . .
C32 C31 C36 C35 1.3(5) . .
N3 C31 C36 C35 -176.0(3) . .
C32 C31 C36 N33 179.3(3) . .
N3 C31 C36 N33 2.0(4) . .
C46 C41 C42 C43 -0.3(5) 2_666 .
N4 C41 C42 C43 178.7(3) . .
C41 C42 C43 C44 -0.2(5) . .
C42 C43 C44 C45 0.2(5) . .
C43 C44 C45 C46 0.3(5) . 2_666
C56 C51 C52 C53 -1.5(5) 2_666 .
N5 C51 C52 C53 178.7(3) . .
C51 C52 C53 C54 -2.3(5) . .
C52 C53 C54 C55 2.6(5) . 2_666
C54 C55 C56 C51 4.9(4) 2_666 2_666
C54 C55 C56 N55 -174.5(3) 2_666 .
O1 C1A N1A C2A 0.8(5) . .
O1 C1A N1A C3A 173.2(3) . .
O2 C1B N1B C2B 3.1(5) . .
O2 C1B N1B C3B 174.1(3) . .
O3 C1C N1C C2C -1.9(5) . .
O3 C1C N1C C3C 174.9(3) . .
C32 C31 N3 C3 -24.4(4) . .
C36 C31 N3 C3 152.8(3) . .
C32 C31 N3 Fe1 -158.9(3) . .
C36 C31 N3 Fe1 18.2(3) . .
C32 C31 N3 Fe2 105.9(3) . .
C36 C31 N3 Fe2 -77.0(3) . .
C2 C3 N3 C31 -168.2(3) . .
C2 C3 N3 Fe1 -41.8(4) . .
C2 C3 N3 Fe2 60.5(3) . .
C42 C41 N4 C4 -26.6(4) . .
C46 C41 N4 C4 152.4(3) 2_666 .
C42 C41 N4 Fe2 -162.5(3) . .
C46 C41 N4 Fe2 16.4(3) 2_666 .
C42 C41 N4 Fe3 102.1(3) . .
C46 C41 N4 Fe3 -78.9(3) 2_666 .
C2 C4 N4 C41 -171.2(3) . .
C2 C4 N4 Fe2 -42.5(4) . .
C2 C4 N4 Fe3 59.8(3) . .
C52 C51 N5 C5 -31.7(4) . .
C56 C51 N5 C5 148.5(3) 2_666 .
C52 C51 N5 Fe3 -165.6(3) . .
C56 C51 N5 Fe3 14.6(3) 2_666 .
C52 C51 N5 Fe1 99.1(3) . .
C56 C51 N5 Fe1 -80.7(3) 2_666 .
C2 C5 N5 C51 -170.3(3) . .
C2 C5 N5 Fe3 -43.5(3) . .
C2 C5 N5 Fe1 59.0(3) . .
C35 C36 N33 Fe1 156.0(3) . .
C31 C36 N33 Fe1 -21.9(3) . .
C35 C36 N33 Fe3 -102.7(3) . 2_666
C31 C36 N33 Fe3 79.4(3) . 2_666
C45 C46 N44 Fe2 -159.7(3) 2_666 2_666
C41 C46 N44 Fe2 21.4(3) 2_666 2_666
C45 C46 N44 Fe1 99.0(3) 2_666 .
C41 C46 N44 Fe1 -79.9(3) 2_666 .
C55 C56 N55 Fe3 -156.9(2) . 2_666
C51 C56 N55 Fe3 23.7(3) 2_666 2_666
C55 C56 N55 Fe2 101.7(3) . .
C51 C56 N55 Fe2 -77.7(3) 2_666 .
N1A C1A O1 Fe1 -160.5(3) . .
N1B C1B O2 Fe2 -149.9(2) . .
N1C C1C O3 Fe3 174.3(2) . .
C36 N33 Fe1 N3 25.4(2) . .
Fe3 N33 Fe1 N3 -96.78(11) 2_666 .
C36 N33 Fe1 N44 -152.5(2) . .
Fe3 N33 Fe1 N44 85.30(10) 2_666 .
C36 N33 Fe1 N5 -31(2) . .
Fe3 N33 Fe1 N5 -154(2) 2_666 .
C36 N33 Fe1 O1 -63.1(2) . .
Fe3 N33 Fe1 O1 174.71(9) 2_666 .
C36 N33 Fe1 Fe2 72.5(2) . .
Fe3 N33 Fe1 Fe2 -49.66(7) 2_666 .
C36 N33 Fe1 Fe3 113.35(19) . .
Fe3 N33 Fe1 Fe3 -8.85(15) 2_666 .
C36 N33 Fe1 Fe3 122.2(2) . 2_666
C36 N33 Fe1 Fe2 162.9(2) . 2_666
Fe3 N33 Fe1 Fe2 40.68(8) 2_666 2_666
C31 N3 Fe1 N33 -23.7(2) . .
C3 N3 Fe1 N33 -150.1(2) . .
Fe2 N3 Fe1 N33 92.90(10) . .
C31 N3 Fe1 N44 -7.1(10) . .
C3 N3 Fe1 N44 -133.5(8) . .
Fe2 N3 Fe1 N44 109.5(8) . .
C31 N3 Fe1 N5 153.9(2) . .
C3 N3 Fe1 N5 27.5(2) . .
Fe2 N3 Fe1 N5 -89.48(10) . .
C31 N3 Fe1 O1 68.7(2) . .
C3 N3 Fe1 O1 -57.8(2) . .
Fe2 N3 Fe1 O1 -174.72(9) . .
C31 N3 Fe1 Fe2 -116.6(2) . .
C3 N3 Fe1 Fe2 117.0(2) . .
C31 N3 Fe1 Fe3 -159.59(18) . .
C3 N3 Fe1 Fe3 74.0(2) . .
Fe2 N3 Fe1 Fe3 -43.00(7) . .
C31 N3 Fe1 Fe3 -69.24(19) . 2_666
C3 N3 Fe1 Fe3 164.3(2) . 2_666
Fe2 N3 Fe1 Fe3 47.35(7) . 2_666
C31 N3 Fe1 Fe2 -111.81(18) . 2_666
C3 N3 Fe1 Fe2 121.7(2) . 2_666
Fe2 N3 Fe1 Fe2 4.77(14) . 2_666
C46 N44 Fe1 N33 18.3(2) . .
Fe2 N44 Fe1 N33 -95.51(11) 2_666 .
C46 N44 Fe1 N3 1.8(10) . .
Fe2 N44 Fe1 N3 -112.0(8) 2_666 .
C46 N44 Fe1 N5 -159.3(2) . .
Fe2 N44 Fe1 N5 86.91(11) 2_666 .
C46 N44 Fe1 O1 -73.9(2) . .
Fe2 N44 Fe1 O1 172.26(9) 2_666 .
C46 N44 Fe1 Fe2 104.6(2) . .
Fe2 N44 Fe1 Fe2 -9.24(14) 2_666 .
C46 N44 Fe1 Fe3 154.3(2) . .
Fe2 N44 Fe1 Fe3 40.52(8) 2_666 .
C46 N44 Fe1 Fe3 64.2(2) . 2_666
Fe2 N44 Fe1 Fe3 -49.64(7) 2_666 2_666
C46 N44 Fe1 Fe2 113.8(3) . 2_666
C51 N5 Fe1 N33 -105(2) . .
C5 N5 Fe1 N33 23(2) . .
Fe3 N5 Fe1 N33 146(2) . .
C51 N5 Fe1 N3 -161.2(2) . .
C5 N5 Fe1 N3 -33.7(2) . .
Fe3 N5 Fe1 N3 89.77(10) . .
C51 N5 Fe1 N44 16.4(2) . .
C5 N5 Fe1 N44 143.9(2) . .
Fe3 N5 Fe1 N44 -92.59(10) . .
C51 N5 Fe1 O1 -72.9(2) . .
C5 N5 Fe1 O1 54.6(2) . .
Fe3 N5 Fe1 O1 178.12(10) . .
C51 N5 Fe1 Fe2 151.5(2) . .
C5 N5 Fe1 Fe2 -80.9(2) . .
Fe3 N5 Fe1 Fe2 42.53(7) . .
C51 N5 Fe1 Fe3 109.0(2) . .
C5 N5 Fe1 Fe3 -123.5(2) . .
C51 N5 Fe1 Fe3 103.0(2) . 2_666
C5 N5 Fe1 Fe3 -129.44(19) . 2_666
Fe3 N5 Fe1 Fe3 -5.96(15) . 2_666
C51 N5 Fe1 Fe2 61.1(2) . 2_666
C5 N5 Fe1 Fe2 -171.4(2) . 2_666
Fe3 N5 Fe1 Fe2 -47.91(7) . 2_666
C1A O1 Fe1 N33 -25.6(3) . .
C1A O1 Fe1 N3 -108.7(3) . .
C1A O1 Fe1 N44 64.2(3) . .
C1A O1 Fe1 N5 155.9(3) . .
C1A O1 Fe1 Fe2 -114.3(2) . .
C1A O1 Fe1 Fe3 157.7(2) . .
C1A O1 Fe1 Fe3 -19.9(3) . 2_666
C1A O1 Fe1 Fe2 71.7(3) . 2_666
C56 N55 Fe2 N44 19.1(2) . 2_666
Fe3 N55 Fe2 N44 -94.42(11) 2_666 2_666
C56 N55 Fe2 N4 9.3(10) . .
Fe3 N55 Fe2 N4 -104.2(8) 2_666 .
C56 N55 Fe2 N3 -159.6(2) . .
Fe3 N55 Fe2 N3 86.94(10) 2_666 .
C56 N55 Fe2 O2 -73.2(2) . .
Fe3 N55 Fe2 O2 173.28(10) 2_666 .
C56 N55 Fe2 Fe1 154.2(2) . .
Fe3 N55 Fe2 Fe1 40.72(8) 2_666 .
C56 N55 Fe2 Fe3 105.4(2) . .
Fe3 N55 Fe2 Fe3 -8.08(15) 2_666 .
C56 N55 Fe2 Fe1 64.9(2) . 2_666
Fe3 N55 Fe2 Fe1 -48.63(7) 2_666 2_666
C56 N55 Fe2 Fe3 113.5(2) . 2_666
C41 N4 Fe2 N44 -22.07(19) . 2_666
C4 N4 Fe2 N44 -150.6(2) . 2_666
Fe3 N4 Fe2 N44 92.76(10) . 2_666
C41 N4 Fe2 N55 -12.2(9) . .
C4 N4 Fe2 N55 -140.7(8) . .
Fe3 N4 Fe2 N55 102.6(8) . .
C41 N4 Fe2 N3 156.62(19) . .
C4 N4 Fe2 N3 28.1(2) . .
Fe3 N4 Fe2 N3 -88.55(10) . .
C41 N4 Fe2 O2 70.04(19) . .
C4 N4 Fe2 O2 -58.5(2) . .
Fe3 N4 Fe2 O2 -175.13(9) . .
C41 N4 Fe2 Fe1 -157.10(18) . .
C4 N4 Fe2 Fe1 74.4(2) . .
Fe3 N4 Fe2 Fe1 -42.27(7) . .
C41 N4 Fe2 Fe3 -114.8(2) . .
C4 N4 Fe2 Fe3 116.6(3) . .
C41 N4 Fe2 Fe1 -67.63(18) . 2_666
C4 N4 Fe2 Fe1 163.9(2) . 2_666
Fe3 N4 Fe2 Fe1 47.21(7) . 2_666
C41 N4 Fe2 Fe3 -109.27(18) . 2_666
C4 N4 Fe2 Fe3 122.2(2) . 2_666
Fe3 N4 Fe2 Fe3 5.56(15) . 2_666
C31 N3 Fe2 N44 -134(2) . 2_666
C3 N3 Fe2 N44 -6(2) . 2_666
Fe1 N3 Fe2 N44 118(2) . 2_666
C31 N3 Fe2 N55 16.9(2) . .
C3 N3 Fe2 N55 144.0(2) . .
Fe1 N3 Fe2 N55 -91.52(10) . .
C31 N3 Fe2 N4 -161.8(2) . .
C3 N3 Fe2 N4 -34.6(2) . .
Fe1 N3 Fe2 N4 89.83(10) . .
C31 N3 Fe2 O2 -70.3(2) . .
C3 N3 Fe2 O2 56.9(2) . .
Fe1 N3 Fe2 O2 -178.62(9) . .
C31 N3 Fe2 Fe1 108.4(2) . .
C3 N3 Fe2 Fe1 -124.5(2) . .
C31 N3 Fe2 Fe3 151.0(2) . .
C3 N3 Fe2 Fe3 -81.8(2) . .
Fe1 N3 Fe2 Fe3 42.67(7) . .
C31 N3 Fe2 Fe1 103.8(2) . 2_666
C3 N3 Fe2 Fe1 -129.06(17) . 2_666
Fe1 N3 Fe2 Fe1 -4.60(14) . 2_666
C31 N3 Fe2 Fe3 61.2(2) . 2_666
C3 N3 Fe2 Fe3 -171.6(2) . 2_666
Fe1 N3 Fe2 Fe3 -47.14(7) . 2_666
C1B O2 Fe2 N44 -25.7(2) . 2_666
C1B O2 Fe2 N55 64.6(2) . .
C1B O2 Fe2 N4 -108.5(2) . .
C1B O2 Fe2 N3 156.7(2) . .
C1B O2 Fe2 Fe1 155.4(2) . .
C1B O2 Fe2 Fe3 -113.9(2) . .
C1B O2 Fe2 Fe1 -17.1(3) . 2_666
C1B O2 Fe2 Fe3 70.9(3) . 2_666
N33 Fe1 Fe2 N44 100.35(13) . 2_666
N3 Fe1 Fe2 N44 -176.58(14) . 2_666
N44 Fe1 Fe2 N44 13.1(2) . 2_666
N5 Fe1 Fe2 N44 -82.40(13) . 2_666
O1 Fe1 Fe2 N44 -169.01(13) . 2_666
Fe3 Fe1 Fe2 N44 -48.14(10) . 2_666
Fe3 Fe1 Fe2 N44 61.26(10) 2_666 2_666
Fe2 Fe1 Fe2 N44 6.64(10) 2_666 2_666
N33 Fe1 Fe2 N55 7.24(10) . .
N3 Fe1 Fe2 N55 90.31(12) . .
N44 Fe1 Fe2 N55 -79.98(12) . .
N5 Fe1 Fe2 N55 -175.51(10) . .
O1 Fe1 Fe2 N55 97.88(11) . .
Fe3 Fe1 Fe2 N55 -141.25(7) . .
Fe3 Fe1 Fe2 N55 -31.85(7) 2_666 .
Fe2 Fe1 Fe2 N55 -86.47(7) 2_666 .
N33 Fe1 Fe2 N4 -176.75(10) . .
N3 Fe1 Fe2 N4 -93.68(12) . .
N44 Fe1 Fe2 N4 96.03(13) . .
N5 Fe1 Fe2 N4 0.50(10) . .
O1 Fe1 Fe2 N4 -86.12(11) . .
Fe3 Fe1 Fe2 N4 34.76(7) . .
Fe3 Fe1 Fe2 N4 144.15(7) 2_666 .
Fe2 Fe1 Fe2 N4 89.54(7) 2_666 .
N33 Fe1 Fe2 N3 -83.07(12) . .
N44 Fe1 Fe2 N3 -170.29(14) . .
N5 Fe1 Fe2 N3 94.18(12) . .
O1 Fe1 Fe2 N3 7.56(13) . .
Fe3 Fe1 Fe2 N3 128.44(10) . .
Fe3 Fe1 Fe2 N3 -122.16(10) 2_666 .
Fe2 Fe1 Fe2 N3 -176.78(10) 2_666 .
N33 Fe1 Fe2 O2 -81.20(11) . .
N3 Fe1 Fe2 O2 1.87(12) . .
N44 Fe1 Fe2 O2 -168.42(12) . .
N5 Fe1 Fe2 O2 96.05(11) . .
O1 Fe1 Fe2 O2 9.43(12) . .
Fe3 Fe1 Fe2 O2 130.31(8) . .
Fe3 Fe1 Fe2 O2 -120.30(8) 2_666 .
Fe2 Fe1 Fe2 O2 -174.91(8) 2_666 .
N33 Fe1 Fe2 Fe3 148.49(8) . .
N3 Fe1 Fe2 Fe3 -128.44(10) . .
N44 Fe1 Fe2 Fe3 61.27(10) . .
N5 Fe1 Fe2 Fe3 -34.26(7) . .
O1 Fe1 Fe2 Fe3 -120.88(9) . .
Fe3 Fe1 Fe2 Fe3 109.396(17) 2_666 .
Fe2 Fe1 Fe2 Fe3 54.781(16) 2_666 .
N33 Fe1 Fe2 Fe1 93.71(8) . 2_666
N3 Fe1 Fe2 Fe1 176.78(10) . 2_666
N44 Fe1 Fe2 Fe1 6.49(10) . 2_666
N5 Fe1 Fe2 Fe1 -89.04(7) . 2_666
O1 Fe1 Fe2 Fe1 -175.66(9) . 2_666
Fe3 Fe1 Fe2 Fe1 -54.782(16) . 2_666
Fe3 Fe1 Fe2 Fe1 54.614(16) 2_666 2_666
Fe2 Fe1 Fe2 Fe1 0.0 2_666 2_666
N33 Fe1 Fe2 Fe3 39.09(7) . 2_666
N3 Fe1 Fe2 Fe3 122.16(10) . 2_666
N44 Fe1 Fe2 Fe3 -48.13(10) . 2_666
N5 Fe1 Fe2 Fe3 -143.66(7) . 2_666
O1 Fe1 Fe2 Fe3 129.73(9) . 2_666
Fe3 Fe1 Fe2 Fe3 -109.396(17) . 2_666
Fe2 Fe1 Fe2 Fe3 -54.615(16) 2_666 2_666
C51 N5 Fe3 N55 -21.67(18) . 2_666
C5 N5 Fe3 N55 -148.5(2) . 2_666
Fe1 N5 Fe3 N55 93.63(10) . 2_666
C51 N5 Fe3 N33 -13.8(9) . 2_666
C5 N5 Fe3 N33 -140.6(7) . 2_666
Fe1 N5 Fe3 N33 101.5(8) . 2_666
C51 N5 Fe3 N4 156.33(19) . .
C5 N5 Fe3 N4 29.5(2) . .
Fe1 N5 Fe3 N4 -88.37(10) . .
C51 N5 Fe3 O3 70.48(19) . .
C5 N5 Fe3 O3 -56.4(2) . .
Fe1 N5 Fe3 O3 -174.22(9) . .
C51 N5 Fe3 Fe1 -115.3(2) . .
C5 N5 Fe3 Fe1 117.9(2) . .
C51 N5 Fe3 Fe1 -109.38(18) . 2_666
C5 N5 Fe3 Fe1 123.78(19) . 2_666
Fe1 N5 Fe3 Fe1 5.92(14) . 2_666
C51 N5 Fe3 Fe2 -157.52(17) . .
C5 N5 Fe3 Fe2 75.6(2) . .
Fe1 N5 Fe3 Fe2 -42.23(7) . .
C51 N5 Fe3 Fe2 -67.41(18) . 2_666
C5 N5 Fe3 Fe2 165.7(2) . 2_666
Fe1 N5 Fe3 Fe2 47.89(7) . 2_666
C41 N4 Fe3 N55 -108(2) . 2_666
C4 N4 Fe3 N55 17(2) . 2_666
Fe2 N4 Fe3 N55 142(2) . 2_666
C41 N4 Fe3 N33 17.3(2) . 2_666
C4 N4 Fe3 N33 143.2(2) . 2_666
Fe2 N4 Fe3 N33 -92.29(10) . 2_666
C41 N4 Fe3 N5 -161.4(2) . .
C4 N4 Fe3 N5 -35.6(2) . .
Fe2 N4 Fe3 N5 88.97(10) . .
C41 N4 Fe3 O3 -73.4(2) . .
C4 N4 Fe3 O3 52.5(2) . .
Fe2 N4 Fe3 O3 177.01(10) . .
C41 N4 Fe3 Fe1 151.8(2) . .
C4 N4 Fe3 Fe1 -82.33(19) . .
Fe2 N4 Fe3 Fe1 42.21(8) . .
C41 N4 Fe3 Fe1 62.2(2) . 2_666
C4 N4 Fe3 Fe1 -171.95(19) . 2_666
Fe2 N4 Fe3 Fe1 -47.41(7) . 2_666
C41 N4 Fe3 Fe2 109.6(2) . .
C4 N4 Fe3 Fe2 -124.5(2) . .
C41 N4 Fe3 Fe2 104.1(2) . 2_666
C4 N4 Fe3 Fe2 -130.03(17) . 2_666
Fe2 N4 Fe3 Fe2 -5.49(15) . 2_666
C1C O3 Fe3 N55 -17.8(3) . 2_666
C1C O3 Fe3 N33 71.7(3) . 2_666
C1C O3 Fe3 N5 -100.9(3) . .
C1C O3 Fe3 N4 163.6(3) . .
C1C O3 Fe3 Fe1 -106.9(3) . .
C1C O3 Fe3 Fe1 78.9(3) . 2_666
C1C O3 Fe3 Fe2 166.5(2) . .
C1C O3 Fe3 Fe2 -13.8(3) . 2_666
N33 Fe1 Fe3 N55 99.71(13) . 2_666
N3 Fe1 Fe3 N55 -176.48(10) . 2_666
N44 Fe1 Fe3 N55 6.88(11) . 2_666
N5 Fe1 Fe3 N55 -82.55(12) . 2_666
O1 Fe1 Fe3 N55 -85.05(11) . 2_666
Fe2 Fe1 Fe3 N55 148.40(8) . 2_666
Fe3 Fe1 Fe3 N55 93.36(7) 2_666 2_666
Fe2 Fe1 Fe3 N55 38.69(7) 2_666 2_666
N33 Fe1 Fe3 N33 12.4(2) . 2_666
N3 Fe1 Fe3 N33 96.22(13) . 2_666
N44 Fe1 Fe3 N33 -80.43(13) . 2_666
N5 Fe1 Fe3 N33 -169.85(14) . 2_666
O1 Fe1 Fe3 N33 -172.35(13) . 2_666
Fe2 Fe1 Fe3 N33 61.10(11) . 2_666
Fe3 Fe1 Fe3 N33 6.06(10) 2_666 2_666
Fe2 Fe1 Fe3 N33 -48.62(11) 2_666 2_666
N33 Fe1 Fe3 N5 -177.75(15) . .
N3 Fe1 Fe3 N5 -93.93(12) . .
N44 Fe1 Fe3 N5 89.42(12) . .
O1 Fe1 Fe3 N5 -2.51(13) . .
Fe2 Fe1 Fe3 N5 -129.05(10) . .
Fe3 Fe1 Fe3 N5 175.91(10) 2_666 .
Fe2 Fe1 Fe3 N5 121.23(10) 2_666 .
N33 Fe1 Fe3 N4 -82.74(13) . .
N3 Fe1 Fe3 N4 1.07(10) . .
N44 Fe1 Fe3 N4 -175.57(10) . .
N5 Fe1 Fe3 N4 95.00(12) . .
O1 Fe1 Fe3 N4 92.50(11) . .
Fe2 Fe1 Fe3 N4 -34.05(7) . .
Fe3 Fe1 Fe3 N4 -89.09(7) 2_666 .
Fe2 Fe1 Fe3 N4 -143.76(7) 2_666 .
N33 Fe1 Fe3 O3 -169.59(14) . .
N3 Fe1 Fe3 O3 -85.78(11) . .
N44 Fe1 Fe3 O3 97.58(12) . .
N5 Fe1 Fe3 O3 8.16(13) . .
O1 Fe1 Fe3 O3 5.65(12) . .
Fe2 Fe1 Fe3 O3 -120.89(9) . .
Fe3 Fe1 Fe3 O3 -175.93(9) 2_666 .
Fe2 Fe1 Fe3 O3 129.39(9) 2_666 .
N33 Fe1 Fe3 Fe1 6.35(11) . 2_666
N3 Fe1 Fe3 Fe1 90.16(8) . 2_666
N44 Fe1 Fe3 Fe1 -86.48(8) . 2_666
N5 Fe1 Fe3 Fe1 -175.91(10) . 2_666
O1 Fe1 Fe3 Fe1 -178.41(9) . 2_666
Fe2 Fe1 Fe3 Fe1 55.041(15) . 2_666
Fe3 Fe1 Fe3 Fe1 0.0 2_666 2_666
Fe2 Fe1 Fe3 Fe1 -54.675(18) 2_666 2_666
N33 Fe1 Fe3 Fe2 -48.69(11) . .
N3 Fe1 Fe3 Fe2 35.12(7) . .
N44 Fe1 Fe3 Fe2 -141.53(8) . .
N5 Fe1 Fe3 Fe2 129.05(10) . .
O1 Fe1 Fe3 Fe2 126.55(8) . .
Fe3 Fe1 Fe3 Fe2 -55.041(15) 2_666 .
Fe2 Fe1 Fe3 Fe2 -109.72(2) 2_666 .
N33 Fe1 Fe3 Fe2 61.02(11) . 2_666
N3 Fe1 Fe3 Fe2 144.83(8) . 2_666
N44 Fe1 Fe3 Fe2 -31.81(8) . 2_666
N5 Fe1 Fe3 Fe2 -121.23(10) . 2_666
O1 Fe1 Fe3 Fe2 -123.74(9) . 2_666
Fe2 Fe1 Fe3 Fe2 109.72(2) . 2_666
Fe3 Fe1 Fe3 Fe2 54.674(18) 2_666 2_666
N44 Fe2 Fe3 N55 99.46(13) 2_666 2_666
N55 Fe2 Fe3 N55 11.7(2) . 2_666
N4 Fe2 Fe3 N55 -177.80(15) . 2_666
N3 Fe2 Fe3 N55 -83.20(13) . 2_666
O2 Fe2 Fe3 N55 -170.41(14) . 2_666
Fe1 Fe2 Fe3 N55 -48.76(11) . 2_666
Fe1 Fe2 Fe3 N55 60.30(11) 2_666 2_666
Fe3 Fe2 Fe3 N55 6.00(11) 2_666 2_666
N44 Fe2 Fe3 N33 7.07(10) 2_666 2_666
N55 Fe2 Fe3 N33 -80.73(13) . 2_666
N4 Fe2 Fe3 N33 89.81(13) . 2_666
N3 Fe2 Fe3 N33 -175.58(10) . 2_666
O2 Fe2 Fe3 N33 97.21(12) . 2_666
Fe1 Fe2 Fe3 N33 -141.14(7) . 2_666
Fe1 Fe2 Fe3 N33 -32.08(7) 2_666 2_666
Fe3 Fe2 Fe3 N33 -86.38(7) 2_666 2_666
N44 Fe2 Fe3 N5 -177.30(10) 2_666 .
N55 Fe2 Fe3 N5 94.90(13) . .
N4 Fe2 Fe3 N5 -94.56(13) . .
N3 Fe2 Fe3 N5 0.04(10) . .
O2 Fe2 Fe3 N5 -87.16(12) . .
Fe1 Fe2 Fe3 N5 34.49(7) . .
Fe1 Fe2 Fe3 N5 143.54(7) 2_666 .
Fe3 Fe2 Fe3 N5 89.25(7) 2_666 .
N44 Fe2 Fe3 N4 -82.74(13) 2_666 .
N55 Fe2 Fe3 N4 -170.54(15) . .
N3 Fe2 Fe3 N4 94.60(12) . .
O2 Fe2 Fe3 N4 7.39(14) . .
Fe1 Fe2 Fe3 N4 129.05(10) . .
Fe1 Fe2 Fe3 N4 -121.90(10) 2_666 .
Fe3 Fe2 Fe3 N4 -176.20(10) 2_666 .
N44 Fe2 Fe3 O3 -86.76(11) 2_666 .
N55 Fe2 Fe3 O3 -174.57(13) . .
N4 Fe2 Fe3 O3 -4.02(14) . .
N3 Fe2 Fe3 O3 90.58(11) . .
O2 Fe2 Fe3 O3 3.37(14) . .
Fe1 Fe2 Fe3 O3 125.03(9) . .
Fe1 Fe2 Fe3 O3 -125.92(9) 2_666 .
Fe3 Fe2 Fe3 O3 179.78(9) 2_666 .
N44 Fe2 Fe3 Fe1 148.21(7) 2_666 .
N55 Fe2 Fe3 Fe1 60.41(11) . .
N4 Fe2 Fe3 Fe1 -129.05(10) . .
N3 Fe2 Fe3 Fe1 -34.44(7) . .
O2 Fe2 Fe3 Fe1 -121.65(10) . .
Fe1 Fe2 Fe3 Fe1 109.055(17) 2_666 .
Fe3 Fe2 Fe3 Fe1 54.757(17) 2_666 .
N44 Fe2 Fe3 Fe1 39.16(7) 2_666 2_666
N55 Fe2 Fe3 Fe1 -48.65(11) . 2_666
N4 Fe2 Fe3 Fe1 121.90(10) . 2_666
N3 Fe2 Fe3 Fe1 -143.50(7) . 2_666
O2 Fe2 Fe3 Fe1 129.29(10) . 2_666
Fe1 Fe2 Fe3 Fe1 -109.055(17) . 2_666
Fe3 Fe2 Fe3 Fe1 -54.298(16) 2_666 2_666
N44 Fe2 Fe3 Fe2 93.46(7) 2_666 2_666
N55 Fe2 Fe3 Fe2 5.65(10) . 2_666
N4 Fe2 Fe3 Fe2 176.20(10) . 2_666
N3 Fe2 Fe3 Fe2 -89.20(7) . 2_666
O2 Fe2 Fe3 Fe2 -176.41(10) . 2_666
Fe1 Fe2 Fe3 Fe2 -54.757(17) . 2_666
Fe1 Fe2 Fe3 Fe2 54.298(16) 2_666 2_666
Fe3 Fe2 Fe3 Fe2 0.0 2_666 2_666
O100 C100 N100 C102 -179.9(4) . .
O100 C100 N100 C101 -0.5(6) . .
