#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:05:44 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180168 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/64/7106452.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_7106452
loop_
_publ_author_name
'Harris, T. David'
'Zhao, Qinliang'
'Sánchez, Raúl Hernández'
'Betley, Theodore A.'
_publ_section_title
;
 Expanded redox accessibility via ligand substitution in an octahedral
 Fe6Br6 cluster"
;
_journal_name_full               Chem.Commun.
_journal_page_first              6344
_journal_page_last               6346
_journal_paper_doi               10.1039/c1cc11561h
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C100 H102 Br6 Fe6 N14 O2 P2'
_chemical_formula_sum            'C100 H102 Br6 Fe6 N14 O2 P2'
_chemical_formula_weight         2408.41
_chemical_name_common            '[PPh4]2[(HL)2Fe6Br6]'
_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                91.218(2)
_cell_angle_beta                 110.219(2)
_cell_angle_gamma                113.491(2)
_cell_formula_units_Z            1
_cell_length_a                   12.8566(13)
_cell_length_b                   13.5153(14)
_cell_length_c                   15.7219(16)
_cell_measurement_reflns_used    17446
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.675
_cell_measurement_theta_min      2.374
_cell_volume                     2310.6(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  '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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40088
_diffrn_reflns_theta_full        28.71
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    3.606
_exptl_absorpt_correction_T_max  0.7144
_exptl_absorpt_correction_T_min  0.4782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2004)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.731
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.900
_refine_diff_density_min         -1.597
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         11766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0369
_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)+(0.0346P)²+3.1496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0854
_reflns_number_gt                9143
_reflns_number_total             11766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11561h.txt
_cod_data_source_block           p-1
_cod_database_code               7106452
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
Fe1 Fe 0.58237(4) -0.03128(3) 0.11822(3) 0.01243(9) Uani 1 1 d . . .
Fe2 Fe 0.47744(4) 0.11187(3) 0.06267(3) 0.01249(9) Uani 1 1 d . . .
Fe3 Fe 0.65802(4) 0.11025(3) 0.00637(3) 0.01287(9) Uani 1 1 d . . .
Br1 Br 0.68235(3) -0.06973(3) 0.27198(2) 0.02022(7) Uani 1 1 d . . .
Br2 Br 0.45927(3) 0.26079(2) 0.14692(2) 0.01833(7) Uani 1 1 d . . .
Br3 Br 0.85483(3) 0.25530(3) 0.00712(2) 0.02266(8) Uani 1 1 d . . .
N1 N 0.6006(2) -0.1510(2) 0.05838(16) 0.0144(5) Uani 1 1 d . . .
N2 N 0.7463(2) 0.0881(2) 0.13102(16) 0.0165(5) Uani 1 1 d . . .
N3 N 0.6804(2) -0.0015(2) -0.06424(16) 0.0142(5) Uani 1 1 d . . .
N4 N 0.4291(2) -0.1490(2) 0.10875(16) 0.0141(5) Uani 1 1 d . . .
H4B H 0.4059 -0.1355 0.1560 0.017 Uiso 1 1 calc R . .
N5 N 0.6438(2) 0.2198(2) 0.07667(16) 0.0150(5) Uani 1 1 d . . .
H5C H 0.6412 0.2771 0.0456 0.018 Uiso 1 1 calc R . .
N6 N 0.5463(2) 0.0729(2) 0.18000(16) 0.0128(5) Uani 1 1 d . . .
H6A H 0.6179 0.1314 0.2199 0.015 Uiso 1 1 calc R . .
C1 C 0.9426(3) -0.0519(3) 0.1059(2) 0.0237(7) Uani 1 1 d . . .
H1A H 0.9634 -0.0690 0.1681 0.035 Uiso 1 1 calc R . .
H1B H 1.0093 0.0163 0.1053 0.035 Uiso 1 1 calc R . .
H1C H 0.9316 -0.1120 0.0626 0.035 Uiso 1 1 calc R . .
C2 C 0.8220(3) -0.0380(3) 0.0769(2) 0.0184(6) Uani 1 1 d . . .
C3 C 0.7243(3) -0.1464(3) 0.0786(2) 0.0176(6) Uani 1 1 d . . .
H3A H 0.7160 -0.2038 0.0333 0.021 Uiso 1 1 calc R . .
H3B H 0.7532 -0.1651 0.1404 0.021 Uiso 1 1 calc R . .
C4 C 0.8469(3) 0.0553(3) 0.1469(2) 0.0191(6) Uani 1 1 d . . .
H4A H 0.8675 0.0344 0.2084 0.023 Uiso 1 1 calc R . .
H4C H 0.9204 0.1202 0.1488 0.023 Uiso 1 1 calc R . .
C5 C 0.7963(3) -0.0120(3) -0.0196(2) 0.0179(6) Uani 1 1 d . . .
H5A H 0.8653 0.0576 -0.0168 0.021 Uiso 1 1 calc R . .
H5B H 0.7953 -0.0705 -0.0593 0.021 Uiso 1 1 calc R . .
C11 C 0.5256(3) -0.2532(3) 0.0767(2) 0.0176(6) Uani 1 1 d . . .
C12 C 0.5387(3) -0.3506(3) 0.0709(2) 0.0235(7) Uani 1 1 d . . .
H12A H 0.5970 -0.3548 0.0486 0.028 Uiso 1 1 calc R . .
C13 C 0.4667(3) -0.4410(3) 0.0977(2) 0.0282(8) Uani 1 1 d . . .
H13A H 0.4757 -0.5072 0.0935 0.034 Uiso 1 1 calc R . .
C14 C 0.3818(3) -0.4356(3) 0.1306(2) 0.0291(8) Uani 1 1 d . . .
H14A H 0.3341 -0.4974 0.1502 0.035 Uiso 1 1 calc R . .
C15 C 0.3661(3) -0.3403(3) 0.1349(2) 0.0219(7) Uani 1 1 d . . .
H15A H 0.3077 -0.3366 0.1573 0.026 Uiso 1 1 calc R . .
C16 C 0.4363(3) -0.2503(3) 0.1065(2) 0.0183(6) Uani 1 1 d . . .
C21 C 0.7906(3) 0.1854(3) 0.1966(2) 0.0183(6) Uani 1 1 d . . .
C22 C 0.8807(3) 0.2143(3) 0.2865(2) 0.0242(7) Uani 1 1 d . . .
H22A H 0.9151 0.1653 0.3101 0.029 Uiso 1 1 calc R . .
C23 C 0.9194(3) 0.3142(3) 0.3409(2) 0.0289(8) Uani 1 1 d . . .
H23A H 0.9795 0.3326 0.4019 0.035 Uiso 1 1 calc R . .
C24 C 0.8714(3) 0.3876(3) 0.3073(2) 0.0298(8) Uani 1 1 d . . .
H24A H 0.9013 0.4572 0.3440 0.036 Uiso 1 1 calc R . .
C25 C 0.7792(3) 0.3588(3) 0.2192(2) 0.0235(7) Uani 1 1 d . . .
H25A H 0.7444 0.4078 0.1963 0.028 Uiso 1 1 calc R . .
C26 C 0.7386(3) 0.2578(3) 0.1653(2) 0.0179(6) Uani 1 1 d . . .
C31 C 0.6636(3) 0.0095(2) -0.15801(19) 0.0139(6) Uani 1 1 d . . .
C32 C 0.7571(3) 0.0559(3) -0.1911(2) 0.0177(6) Uani 1 1 d . . .
H32A H 0.8407 0.0861 -0.1495 0.021 Uiso 1 1 calc R . .
C33 C 0.7282(3) 0.0581(3) -0.2844(2) 0.0186(6) Uani 1 1 d . . .
H33A H 0.7922 0.0899 -0.3064 0.022 Uiso 1 1 calc R . .
C34 C 0.3941(3) -0.0138(3) 0.3461(2) 0.0192(6) Uani 1 1 d . . .
H34A H 0.4135 -0.0141 0.4101 0.023 Uiso 1 1 calc R . .
C35 C 0.4876(3) 0.0308(2) 0.3135(2) 0.0163(6) Uani 1 1 d . . .
H35A H 0.5712 0.0605 0.3550 0.020 Uiso 1 1 calc R . .
C36 C 0.4584(3) 0.0316(2) 0.21982(19) 0.0141(6) Uani 1 1 d . . .
O1S O 1.0051(3) 0.6821(3) 0.2965(2) 0.0540(8) Uani 1 1 d . . .
N1S N 0.9416(3) 0.6076(3) 0.1462(2) 0.0325(7) Uani 1 1 d . . .
P1 P 0.66141(7) -0.24110(6) -0.46588(6) 0.01723(16) Uani 1 1 d . . .
C1S C 0.9501(8) 0.6573(6) 0.2181(5) 0.151(5) Uani 1 1 d . . .
H1SA H 0.8892 0.6843 0.2022 0.181 Uiso 1 1 calc R . .
C2S C 0.8590(7) 0.6019(10) 0.0586(6) 0.189(6) Uani 1 1 d . . .
H2SA H 0.8092 0.6389 0.0640 0.283 Uiso 1 1 calc R . .
H2SB H 0.8052 0.5247 0.0294 0.283 Uiso 1 1 calc R . .
H2SC H 0.9048 0.6378 0.0208 0.283 Uiso 1 1 calc R . .
C3S C 1.0210(6) 0.5600(5) 0.1558(5) 0.082(2) Uani 1 1 d . . .
H3SA H 1.0728 0.5720 0.2212 0.123 Uiso 1 1 calc R . .
H3SB H 1.0731 0.5932 0.1215 0.123 Uiso 1 1 calc R . .
H3SC H 0.9736 0.4810 0.1315 0.123 Uiso 1 1 calc R . .
C41 C 0.5064(3) -0.2605(3) -0.4908(2) 0.0221(7) Uani 1 1 d . . .
C42 C 0.4562(3) -0.2810(3) -0.4242(3) 0.0254(7) Uani 1 1 d . . .
H42A H 0.5055 -0.2797 -0.3628 0.030 Uiso 1 1 calc R . .
C43 C 0.3328(3) -0.3034(3) -0.4481(3) 0.0377(9) Uani 1 1 d . . .
H43A H 0.2974 -0.3190 -0.4032 0.045 Uiso 1 1 calc R . .
C44 C 0.2626(3) -0.3029(3) -0.5368(3) 0.0395(10) Uani 1 1 d . . .
H44A H 0.1784 -0.3191 -0.5530 0.047 Uiso 1 1 calc R . .
C45 C 0.3133(3) -0.2791(3) -0.6025(3) 0.0373(10) Uani 1 1 d . . .
H45A H 0.2645 -0.2770 -0.6631 0.045 Uiso 1 1 calc R . .
C46 C 0.4355(3) -0.2582(3) -0.5806(3) 0.0280(8) Uani 1 1 d . . .
H46A H 0.4703 -0.2425 -0.6258 0.034 Uiso 1 1 calc R . .
C51 C 0.7219(3) -0.2878(3) -0.3621(2) 0.0201(6) Uani 1 1 d . . .
C52 C 0.7532(3) -0.3752(3) -0.3674(2) 0.0231(7) Uani 1 1 d . . .
H52A H 0.7352 -0.4138 -0.4257 0.028 Uiso 1 1 calc R . .
C53 C 0.8108(3) -0.4045(3) -0.2869(3) 0.0298(8) Uani 1 1 d . . .
H53A H 0.8321 -0.4638 -0.2902 0.036 Uiso 1 1 calc R . .
C54 C 0.8376(3) -0.3487(3) -0.2019(3) 0.0295(8) Uani 1 1 d . . .
H54A H 0.8792 -0.3682 -0.1471 0.035 Uiso 1 1 calc R . .
C55 C 0.8038(3) -0.2636(3) -0.1965(2) 0.0279(8) Uani 1 1 d . . .
H55A H 0.8195 -0.2272 -0.1380 0.033 Uiso 1 1 calc R . .
C56 C 0.7470(3) -0.2316(3) -0.2764(2) 0.0240(7) Uani 1 1 d . . .
H56A H 0.7257 -0.1724 -0.2728 0.029 Uiso 1 1 calc R . .
C61 C 0.6568(3) -0.3208(3) -0.5603(2) 0.0202(6) Uani 1 1 d . . .
C62 C 0.7555(3) -0.2857(3) -0.5865(3) 0.0356(9) Uani 1 1 d . . .
H62A H 0.8228 -0.2158 -0.5584 0.043 Uiso 1 1 calc R . .
C63 C 0.7564(4) -0.3531(4) -0.6543(3) 0.0524(13) Uani 1 1 d . . .
H63A H 0.8248 -0.3298 -0.6720 0.063 Uiso 1 1 calc R . .
C64 C 0.6574(4) -0.4538(3) -0.6956(3) 0.0421(10) Uani 1 1 d . . .
H64A H 0.6585 -0.4999 -0.7413 0.051 Uiso 1 1 calc R . .
C65 C 0.5574(3) -0.4882(3) -0.6717(2) 0.0300(8) Uani 1 1 d . . .
H65A H 0.4888 -0.5567 -0.7020 0.036 Uiso 1 1 calc R . .
C66 C 0.5568(3) -0.4229(3) -0.6033(2) 0.0257(7) Uani 1 1 d . . .
H66A H 0.4885 -0.4473 -0.5854 0.031 Uiso 1 1 calc R . .
C71 C 0.7650(3) -0.1002(2) -0.4527(2) 0.0162(6) Uani 1 1 d . . .
C72 C 0.7242(3) -0.0314(2) -0.5047(2) 0.0166(6) Uani 1 1 d . . .
H72A H 0.6403 -0.0577 -0.5450 0.020 Uiso 1 1 calc R . .
C73 C 0.8066(3) 0.0759(3) -0.4974(2) 0.0192(6) Uani 1 1 d . . .
H73A H 0.7792 0.1234 -0.5325 0.023 Uiso 1 1 calc R . .
C74 C 0.9290(3) 0.1138(3) -0.4391(2) 0.0217(7) Uani 1 1 d . . .
H74A H 0.9849 0.1875 -0.4339 0.026 Uiso 1 1 calc R . .
C75 C 0.9703(3) 0.0451(3) -0.3885(2) 0.0235(7) Uani 1 1 d . . .
H75A H 1.0547 0.0713 -0.3495 0.028 Uiso 1 1 calc R . .
C76 C 0.8889(3) -0.0616(3) -0.3945(2) 0.0228(7) Uani 1 1 d . . .
H76A H 0.9170 -0.1087 -0.3593 0.027 Uiso 1 1 calc R . .
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'
P P 0.1023 0.0942 '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'
Br Br -0.2901 2.4595 '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'
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
N4 Fe1 N6 89.77(10) . . ?
N4 Fe1 N1 83.04(10) . . ?
N6 Fe1 N1 172.68(10) . . ?
N4 Fe1 N2 177.55(10) . . ?
N6 Fe1 N2 91.58(10) . . ?
N1 Fe1 N2 95.55(10) . . ?
N4 Fe1 Br1 88.41(7) . . ?
N6 Fe1 Br1 88.88(7) . . ?
N1 Fe1 Br1 89.53(7) . . ?
N2 Fe1 Br1 89.58(7) . . ?
N4 Fe1 Fe3 135.51(7) . . ?
N6 Fe1 Fe3 92.67(7) . . ?
N1 Fe1 Fe3 93.43(7) . . ?
N2 Fe1 Fe3 46.46(7) . . ?
Br1 Fe1 Fe3 136.03(2) . . ?
N4 Fe1 Fe2 87.27(7) . 2_655 ?
N6 Fe1 Fe2 134.31(7) . 2_655 ?
N1 Fe1 Fe2 47.00(7) . 2_655 ?
N2 Fe1 Fe2 93.24(7) . 2_655 ?
Br1 Fe1 Fe2 136.52(2) . 2_655 ?
Fe3 Fe1 Fe2 60.277(16) . 2_655 ?
N4 Fe1 Fe3 45.75(7) . 2_655 ?
N6 Fe1 Fe3 86.13(7) . 2_655 ?
N1 Fe1 Fe3 89.82(7) . 2_655 ?
N2 Fe1 Fe3 136.39(7) . 2_655 ?
Br1 Fe1 Fe3 133.81(2) . 2_655 ?
Fe3 Fe1 Fe3 90.096(18) . 2_655 ?
Fe2 Fe1 Fe3 60.191(15) 2_655 2_655 ?
N4 Fe1 Fe2 93.37(7) . . ?
N6 Fe1 Fe2 44.37(7) . . ?
N1 Fe1 Fe2 137.18(7) . . ?
N2 Fe1 Fe2 89.02(7) . . ?
Br1 Fe1 Fe2 133.15(2) . . ?
Fe3 Fe1 Fe2 60.140(15) . . ?
Fe2 Fe1 Fe2 90.303(17) 2_655 . ?
Fe3 Fe1 Fe2 59.853(16) 2_655 . ?
N6 Fe2 N5 90.29(10) . . ?
N6 Fe2 N3 82.85(10) . 2_655 ?
N5 Fe2 N3 173.07(10) . 2_655 ?
N6 Fe2 N1 177.60(10) . 2_655 ?
N5 Fe2 N1 91.75(10) . 2_655 ?
N3 Fe2 N1 95.08(10) 2_655 2_655 ?
N6 Fe2 Br2 88.85(7) . . ?
N5 Fe2 Br2 88.44(7) . . ?
N3 Fe2 Br2 90.40(7) 2_655 . ?
N1 Fe2 Br2 89.96(7) 2_655 . ?
N6 Fe2 Fe1 134.95(7) . 2_655 ?
N5 Fe2 Fe1 92.42(7) . 2_655 ?
N3 Fe2 Fe1 93.15(7) 2_655 2_655 ?
N1 Fe2 Fe1 46.20(7) 2_655 2_655 ?
Br2 Fe2 Fe1 136.16(2) . 2_655 ?
N6 Fe2 Fe3 87.02(7) . 2_655 ?
N5 Fe2 Fe3 133.88(7) . 2_655 ?
N3 Fe2 Fe3 47.07(7) 2_655 2_655 ?
N1 Fe2 Fe3 92.46(7) 2_655 2_655 ?
Br2 Fe2 Fe3 137.44(2) . 2_655 ?
Fe1 Fe2 Fe3 59.810(15) 2_655 2_655 ?
N6 Fe2 Fe3 93.10(7) . . ?
N5 Fe2 Fe3 44.36(7) . . ?
N3 Fe2 Fe3 136.72(7) 2_655 . ?
N1 Fe2 Fe3 89.23(7) 2_655 . ?
Br2 Fe2 Fe3 132.73(2) . . ?
Fe1 Fe2 Fe3 60.132(15) 2_655 . ?
Fe3 Fe2 Fe3 89.794(18) 2_655 . ?
N6 Fe2 Fe1 45.63(7) . . ?
N5 Fe2 Fe1 86.29(7) . . ?
N3 Fe2 Fe1 89.61(7) 2_655 . ?
N1 Fe2 Fe1 135.78(7) 2_655 . ?
Br2 Fe2 Fe1 134.04(2) . . ?
Fe1 Fe2 Fe1 89.697(17) 2_655 . ?
Fe3 Fe2 Fe1 59.947(16) 2_655 . ?
Fe3 Fe2 Fe1 59.524(15) . . ?
N5 Fe3 N4 89.44(10) . 2_655 ?
N5 Fe3 N2 83.17(10) . . ?
N4 Fe3 N2 172.53(10) 2_655 . ?
N5 Fe3 N3 177.67(10) . . ?
N4 Fe3 N3 91.92(10) 2_655 . ?
N2 Fe3 N3 95.44(10) . . ?
N5 Fe3 Br3 88.94(7) . . ?
N4 Fe3 Br3 87.89(7) 2_655 . ?
N2 Fe3 Br3 90.88(7) . . ?
N3 Fe3 Br3 89.22(7) . . ?
N5 Fe3 Fe1 87.87(7) . . ?
N4 Fe3 Fe1 133.94(7) 2_655 . ?
N2 Fe3 Fe1 47.15(7) . . ?
N3 Fe3 Fe1 92.54(7) . . ?
Br3 Fe3 Fe1 137.98(2) . . ?
N5 Fe3 Fe2 135.71(7) . 2_655 ?
N4 Fe3 Fe2 92.60(7) 2_655 2_655 ?
N2 Fe3 Fe2 93.44(8) . 2_655 ?
N3 Fe3 Fe2 46.12(7) . 2_655 ?
Br3 Fe3 Fe2 135.34(2) . 2_655 ?
Fe1 Fe3 Fe2 59.913(16) . 2_655 ?
N5 Fe3 Fe1 93.12(7) . 2_655 ?
N4 Fe3 Fe1 44.35(7) 2_655 2_655 ?
N2 Fe3 Fe1 136.88(7) . 2_655 ?
N3 Fe3 Fe1 89.17(7) . 2_655 ?
Br3 Fe3 Fe1 132.11(2) . 2_655 ?
Fe1 Fe3 Fe1 89.904(18) . 2_655 ?
Fe2 Fe3 Fe1 60.201(15) 2_655 2_655 ?
N5 Fe3 Fe2 45.80(7) . . ?
N4 Fe3 Fe2 85.96(7) 2_655 . ?
N2 Fe3 Fe2 89.64(7) . . ?
N3 Fe3 Fe2 136.19(7) . . ?
Br3 Fe3 Fe2 134.28(2) . . ?
Fe1 Fe3 Fe2 60.336(15) . . ?
Fe2 Fe3 Fe2 90.206(18) 2_655 . ?
Fe1 Fe3 Fe2 59.677(16) 2_655 . ?
C11 N1 C3 108.3(2) . . ?
C11 N1 Fe1 108.14(18) . . ?
C3 N1 Fe1 120.49(19) . . ?
C11 N1 Fe2 115.63(18) . 2_655 ?
C3 N1 Fe2 116.28(17) . 2_655 ?
Fe1 N1 Fe2 86.81(10) . 2_655 ?
C21 N2 C4 108.6(2) . . ?
C21 N2 Fe3 108.51(19) . . ?
C4 N2 Fe3 120.53(18) . . ?
C21 N2 Fe1 115.09(18) . . ?
C4 N2 Fe1 116.5(2) . . ?
Fe3 N2 Fe1 86.39(9) . . ?
C31 N3 C5 108.5(2) . . ?
C31 N3 Fe2 108.52(18) . 2_655 ?
C5 N3 Fe2 121.14(19) . 2_655 ?
C31 N3 Fe3 114.92(18) . . ?
C5 N3 Fe3 115.75(18) . . ?
Fe2 N3 Fe3 86.81(9) 2_655 . ?
C16 N4 Fe1 110.66(19) . . ?
C16 N4 Fe3 120.05(19) . 2_655 ?
Fe1 N4 Fe3 89.90(10) . 2_655 ?
C16 N4 H4B 111.4 . . ?
Fe1 N4 H4B 111.4 . . ?
Fe3 N4 H4B 111.4 2_655 . ?
C26 N5 Fe3 110.68(19) . . ?
C26 N5 Fe2 118.87(18) . . ?
Fe3 N5 Fe2 89.84(10) . . ?
C26 N5 H5C 111.8 . . ?
Fe3 N5 H5C 111.8 . . ?
Fe2 N5 H5C 111.8 . . ?
C36 N6 Fe2 110.77(18) . . ?
C36 N6 Fe1 118.96(19) . . ?
Fe2 N6 Fe1 90.00(10) . . ?
C36 N6 H6A 111.7 . . ?
Fe2 N6 H6A 111.7 . . ?
Fe1 N6 H6A 111.7 . . ?
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 . . ?
C4 C2 C3 113.0(2) . . ?
C4 C2 C5 112.7(3) . . ?
C3 C2 C5 112.1(3) . . ?
C4 C2 C1 105.9(2) . . ?
C3 C2 C1 106.2(3) . . ?
C5 C2 C1 106.3(2) . . ?
N1 C3 C2 116.1(2) . . ?
N1 C3 H3A 108.3 . . ?
C2 C3 H3A 108.3 . . ?
N1 C3 H3B 108.3 . . ?
C2 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
N2 C4 C2 116.1(2) . . ?
N2 C4 H4A 108.3 . . ?
C2 C4 H4A 108.3 . . ?
N2 C4 H4C 108.3 . . ?
C2 C4 H4C 108.3 . . ?
H4A C4 H4C 107.4 . . ?
N3 C5 C2 116.0(2) . . ?
N3 C5 H5A 108.3 . . ?
C2 C5 H5A 108.3 . . ?
N3 C5 H5B 108.3 . . ?
C2 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C16 C11 C12 118.9(3) . . ?
C16 C11 N1 115.2(3) . . ?
C12 C11 N1 125.8(3) . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C14 120.5(3) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 119.6(3) . . ?
C14 C15 H15A 120.2 . . ?
C16 C15 H15A 120.2 . . ?
C15 C16 C11 120.8(3) . . ?
C15 C16 N4 124.5(3) . . ?
C11 C16 N4 114.7(3) . . ?
C26 C21 C22 118.4(3) . . ?
C26 C21 N2 115.2(3) . . ?
C22 C21 N2 126.4(3) . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C22 C23 C24 120.7(3) . . ?
C22 C23 H23A 119.6 . . ?
C24 C23 H23A 119.6 . . ?
C23 C24 C25 119.8(3) . . ?
C23 C24 H24A 120.1 . . ?
C25 C24 H24A 120.1 . . ?
C26 C25 C24 119.4(3) . . ?
C26 C25 H25A 120.3 . . ?
C24 C25 H25A 120.3 . . ?
C25 C26 C21 121.3(3) . . ?
C25 C26 N5 123.8(3) . . ?
C21 C26 N5 114.9(3) . . ?
C36 C31 C32 118.9(3) 2_655 . ?
C36 C31 N3 115.1(2) 2_655 . ?
C32 C31 N3 126.0(3) . . ?
C33 C32 C31 120.2(3) . . ?
C33 C32 H32A 119.9 . . ?
C31 C32 H32A 119.9 . . ?
C32 C33 C34 120.4(3) . 2_655 ?
C32 C33 H33A 119.8 . . ?
C34 C33 H33A 119.8 2_655 . ?
C35 C34 C33 119.7(3) . 2_655 ?
C35 C34 H34A 120.2 . . ?
C33 C34 H34A 120.2 2_655 . ?
C36 C35 C34 119.8(3) . . ?
C36 C35 H35A 120.1 . . ?
C34 C35 H35A 120.1 . . ?
C35 C36 C31 121.0(3) . 2_655 ?
C35 C36 N6 124.0(3) . . ?
C31 C36 N6 115.0(2) 2_655 . ?
C1S N1S C3S 117.2(7) . . ?
C1S N1S C2S 122.9(8) . . ?
C3S N1S C2S 119.8(6) . . ?
C61 P1 C71 109.47(14) . . ?
C61 P1 C51 108.56(15) . . ?
C71 P1 C51 107.26(15) . . ?
C61 P1 C41 106.82(15) . . ?
C71 P1 C41 112.66(14) . . ?
C51 P1 C41 112.00(15) . . ?
O1S C1S N1S 142.6(11) . . ?
O1S C1S H1SA 108.7 . . ?
N1S C1S H1SA 108.7 . . ?
N1S C2S H2SA 109.5 . . ?
N1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
N1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
N1S C3S H3SA 109.5 . . ?
N1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
N1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
C42 C41 C46 120.5(3) . . ?
C42 C41 P1 121.3(3) . . ?
C46 C41 P1 118.1(3) . . ?
C41 C42 C43 119.5(4) . . ?
C41 C42 H42A 120.2 . . ?
C43 C42 H42A 120.2 . . ?
C44 C43 C42 119.9(4) . . ?
C44 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C43 C44 C45 120.7(3) . . ?
C43 C44 H44A 119.7 . . ?
C45 C44 H44A 119.7 . . ?
C44 C45 C46 120.4(4) . . ?
C44 C45 H45A 119.8 . . ?
C46 C45 H45A 119.8 . . ?
C45 C46 C41 119.0(4) . . ?
C45 C46 H46A 120.5 . . ?
C41 C46 H46A 120.5 . . ?
C56 C51 C52 120.5(3) . . ?
C56 C51 P1 120.2(2) . . ?
C52 C51 P1 119.1(3) . . ?
C53 C52 C51 119.3(3) . . ?
C53 C52 H52A 120.3 . . ?
C51 C52 H52A 120.3 . . ?
C54 C53 C52 120.7(3) . . ?
C54 C53 H53A 119.6 . . ?
C52 C53 H53A 119.6 . . ?
C53 C54 C55 120.0(3) . . ?
C53 C54 H54A 120.0 . . ?
C55 C54 H54A 120.0 . . ?
C54 C55 C56 120.3(3) . . ?
C54 C55 H55A 119.8 . . ?
C56 C55 H55A 119.8 . . ?
C55 C56 C51 119.1(3) . . ?
C55 C56 H56A 120.5 . . ?
C51 C56 H56A 120.5 . . ?
C62 C61 C66 119.9(3) . . ?
C62 C61 P1 120.0(3) . . ?
C66 C61 P1 119.9(3) . . ?
C61 C62 C63 119.8(4) . . ?
C61 C62 H62A 120.1 . . ?
C63 C62 H62A 120.1 . . ?
C64 C63 C62 119.6(4) . . ?
C64 C63 H63A 120.2 . . ?
C62 C63 H63A 120.2 . . ?
C65 C64 C63 121.0(4) . . ?
C65 C64 H64A 119.5 . . ?
C63 C64 H64A 119.5 . . ?
C64 C65 C66 119.7(3) . . ?
C64 C65 H65A 120.1 . . ?
C66 C65 H65A 120.1 . . ?
C65 C66 C61 119.9(3) . . ?
C65 C66 H66A 120.0 . . ?
C61 C66 H66A 120.0 . . ?
C72 C71 C76 120.1(3) . . ?
C72 C71 P1 120.1(2) . . ?
C76 C71 P1 119.7(2) . . ?
C73 C72 C71 119.6(3) . . ?
C73 C72 H72A 120.2 . . ?
C71 C72 H72A 120.2 . . ?
C74 C73 C72 120.1(3) . . ?
C74 C73 H73A 120.0 . . ?
C72 C73 H73A 120.0 . . ?
C75 C74 C73 120.5(3) . . ?
C75 C74 H74A 119.7 . . ?
C73 C74 H74A 119.7 . . ?
C76 C75 C74 119.9(3) . . ?
C76 C75 H75A 120.0 . . ?
C74 C75 H75A 120.0 . . ?
C75 C76 C71 119.8(3) . . ?
C75 C76 H76A 120.1 . . ?
C71 C76 H76A 120.1 . . ?
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 N4 1.930(2) . ?
Fe1 N6 1.979(2) . ?
Fe1 N1 1.987(2) . ?
Fe1 N2 2.017(2) . ?
Fe1 Br1 2.4908(5) . ?
Fe1 Fe3 2.7457(6) . ?
Fe1 Fe2 2.7486(6) 2_655 ?
Fe1 Fe3 2.7613(6) 2_655 ?
Fe1 Fe2 2.7683(6) . ?
Fe2 N6 1.936(2) . ?
Fe2 N5 1.981(2) . ?
Fe2 N3 1.992(2) 2_655 ?
Fe2 N1 2.013(2) 2_655 ?
Fe2 Br2 2.5171(5) . ?
Fe2 Fe1 2.7486(6) 2_655 ?
Fe2 Fe3 2.7587(6) 2_655 ?
Fe2 Fe3 2.7629(6) . ?
Fe3 N5 1.932(2) . ?
Fe3 N4 1.978(2) 2_655 ?
Fe3 N2 1.994(2) . ?
Fe3 N3 2.023(2) . ?
Fe3 Br3 2.5040(5) . ?
Fe3 Fe2 2.7587(6) 2_655 ?
Fe3 Fe1 2.7613(6) 2_655 ?
N1 C11 1.438(4) . ?
N1 C3 1.485(4) . ?
N1 Fe2 2.013(2) 2_655 ?
N2 C21 1.434(4) . ?
N2 C4 1.473(4) . ?
N3 C31 1.434(3) . ?
N3 C5 1.478(4) . ?
N3 Fe2 1.992(2) 2_655 ?
N4 C16 1.408(4) . ?
N4 Fe3 1.978(2) 2_655 ?
N4 H4B 0.9300 . ?
N5 C26 1.410(4) . ?
N5 H5C 0.9300 . ?
N6 C36 1.408(4) . ?
N6 H6A 0.9300 . ?
C1 C2 1.548(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.511(4) . ?
C2 C3 1.511(4) . ?
C2 C5 1.517(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4C 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C11 C16 1.395(4) . ?
C11 C12 1.398(4) . ?
C12 C13 1.384(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.384(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.384(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.386(4) . ?
C15 H15A 0.9500 . ?
C21 C26 1.400(4) . ?
C21 C22 1.405(4) . ?
C22 C23 1.386(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.390(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.396(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.390(4) . ?
C25 H25A 0.9500 . ?
C31 C36 1.393(4) 2_655 ?
C31 C32 1.398(4) . ?
C32 C33 1.388(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.394(4) 2_655 ?
C33 H33A 0.9500 . ?
C34 C35 1.391(4) . ?
C34 C33 1.394(4) 2_655 ?
C34 H34A 0.9500 . ?
C35 C36 1.389(4) . ?
C35 H35A 0.9500 . ?
C36 C31 1.393(4) 2_655 ?
O1S C1S 1.150(8) . ?
N1S C1S 1.251(7) . ?
N1S C3S 1.378(6) . ?
N1S C2S 1.397(7) . ?
P1 C61 1.786(3) . ?
P1 C71 1.793(3) . ?
P1 C51 1.796(3) . ?
P1 C41 1.799(3) . ?
C1S H1SA 0.9500 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
C41 C42 1.387(5) . ?
C41 C46 1.400(5) . ?
C42 C43 1.397(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.377(6) . ?
C43 H43A 0.9500 . ?
C44 C45 1.382(6) . ?
C44 H44A 0.9500 . ?
C45 C46 1.391(5) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C51 C56 1.398(5) . ?
C51 C52 1.401(4) . ?
C52 C53 1.384(5) . ?
C52 H52A 0.9500 . ?
C53 C54 1.380(5) . ?
C53 H53A 0.9500 . ?
C54 C55 1.392(5) . ?
C54 H54A 0.9500 . ?
C55 C56 1.393(5) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C61 C62 1.376(5) . ?
C61 C66 1.400(5) . ?
C62 C63 1.393(5) . ?
C62 H62A 0.9500 . ?
C63 C64 1.380(6) . ?
C63 H63A 0.9500 . ?
C64 C65 1.368(5) . ?
C64 H64A 0.9500 . ?
C65 C66 1.381(5) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C71 C72 1.390(4) . ?
C71 C76 1.399(4) . ?
C72 C73 1.387(4) . ?
C72 H72A 0.9500 . ?
C73 C74 1.385(4) . ?
C73 H73A 0.9500 . ?
C74 C75 1.382(5) . ?
C74 H74A 0.9500 . ?
C75 C76 1.381(5) . ?
C75 H75A 0.9500 . ?
C76 H76A 0.9500 . ?
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
N4 Fe1 Fe2 N6 86.22(12) . . . . ?
N1 Fe1 Fe2 N6 169.62(14) . . . . ?
N2 Fe1 Fe2 N6 -93.26(12) . . . . ?
Br1 Fe1 Fe2 N6 -4.75(10) . . . . ?
Fe3 Fe1 Fe2 N6 -131.57(10) . . . . ?
Fe2 Fe1 Fe2 N6 173.51(10) 2_655 . . . ?
Fe3 Fe1 Fe2 N6 118.81(10) 2_655 . . . ?
N4 Fe1 Fe2 N5 -179.73(10) . . . . ?
N6 Fe1 Fe2 N5 94.05(12) . . . . ?
N1 Fe1 Fe2 N5 -96.33(12) . . . . ?
N2 Fe1 Fe2 N5 0.79(10) . . . . ?
Br1 Fe1 Fe2 N5 89.30(7) . . . . ?
Fe3 Fe1 Fe2 N5 -37.52(7) . . . . ?
Fe2 Fe1 Fe2 N5 -92.44(7) 2_655 . . . ?
Fe3 Fe1 Fe2 N5 -147.14(7) 2_655 . . . ?
N4 Fe1 Fe2 N3 5.87(10) . . . 2_655 ?
N6 Fe1 Fe2 N3 -80.36(12) . . . 2_655 ?
N1 Fe1 Fe2 N3 89.26(12) . . . 2_655 ?
N2 Fe1 Fe2 N3 -173.62(10) . . . 2_655 ?
Br1 Fe1 Fe2 N3 -85.11(7) . . . 2_655 ?
Fe3 Fe1 Fe2 N3 148.07(7) . . . 2_655 ?
Fe2 Fe1 Fe2 N3 93.15(7) 2_655 . . 2_655 ?
Fe3 Fe1 Fe2 N3 38.46(7) 2_655 . . 2_655 ?
N4 Fe1 Fe2 N1 -91.02(12) . . . 2_655 ?
N6 Fe1 Fe2 N1 -177.25(14) . . . 2_655 ?
N1 Fe1 Fe2 N1 -7.6(2) . . . 2_655 ?
N2 Fe1 Fe2 N1 89.49(12) . . . 2_655 ?
Br1 Fe1 Fe2 N1 178.00(10) . . . 2_655 ?
Fe3 Fe1 Fe2 N1 51.18(10) . . . 2_655 ?
Fe2 Fe1 Fe2 N1 -3.74(10) 2_655 . . 2_655 ?
Fe3 Fe1 Fe2 N1 -58.44(10) 2_655 . . 2_655 ?
N4 Fe1 Fe2 Br2 96.05(8) . . . . ?
N6 Fe1 Fe2 Br2 9.82(10) . . . . ?
N1 Fe1 Fe2 Br2 179.44(10) . . . . ?
N2 Fe1 Fe2 Br2 -83.44(7) . . . . ?
Br1 Fe1 Fe2 Br2 5.07(4) . . . . ?
Fe3 Fe1 Fe2 Br2 -121.75(3) . . . . ?
Fe2 Fe1 Fe2 Br2 -176.67(3) 2_655 . . . ?
Fe3 Fe1 Fe2 Br2 128.64(3) 2_655 . . . ?
N4 Fe1 Fe2 Fe1 -87.28(7) . . . 2_655 ?
N6 Fe1 Fe2 Fe1 -173.51(10) . . . 2_655 ?
N1 Fe1 Fe2 Fe1 -3.89(10) . . . 2_655 ?
N2 Fe1 Fe2 Fe1 93.23(7) . . . 2_655 ?
Br1 Fe1 Fe2 Fe1 -178.26(3) . . . 2_655 ?
Fe3 Fe1 Fe2 Fe1 54.918(15) . . . 2_655 ?
Fe2 Fe1 Fe2 Fe1 0.0 2_655 . . 2_655 ?
Fe3 Fe1 Fe2 Fe1 -54.695(14) 2_655 . . 2_655 ?
N4 Fe1 Fe2 Fe3 -32.59(7) . . . 2_655 ?
N6 Fe1 Fe2 Fe3 -118.81(10) . . . 2_655 ?
N1 Fe1 Fe2 Fe3 50.80(10) . . . 2_655 ?
N2 Fe1 Fe2 Fe3 147.93(7) . . . 2_655 ?
Br1 Fe1 Fe2 Fe3 -123.56(3) . . . 2_655 ?
Fe3 Fe1 Fe2 Fe3 109.613(17) . . . 2_655 ?
Fe2 Fe1 Fe2 Fe3 54.695(14) 2_655 . . 2_655 ?
N4 Fe1 Fe2 Fe3 -142.20(7) . . . . ?
N6 Fe1 Fe2 Fe3 131.57(10) . . . . ?
N1 Fe1 Fe2 Fe3 -58.81(10) . . . . ?
N2 Fe1 Fe2 Fe3 38.31(7) . . . . ?
Br1 Fe1 Fe2 Fe3 126.82(3) . . . . ?
Fe2 Fe1 Fe2 Fe3 -54.918(15) 2_655 . . . ?
Fe3 Fe1 Fe2 Fe3 -109.613(17) 2_655 . . . ?
N4 Fe1 Fe3 N5 99.39(13) . . . . ?
N6 Fe1 Fe3 N5 7.00(10) . . . . ?
N1 Fe1 Fe3 N5 -177.05(10) . . . . ?
N2 Fe1 Fe3 N5 -82.65(12) . . . . ?
Br1 Fe1 Fe3 N5 -84.16(8) . . . . ?
Fe2 Fe1 Fe3 N5 148.14(7) 2_655 . . . ?
Fe3 Fe1 Fe3 N5 93.13(7) 2_655 . . . ?
Fe2 Fe1 Fe3 N5 38.58(7) . . . . ?
N4 Fe1 Fe3 N4 12.2(2) . . . 2_655 ?
N6 Fe1 Fe3 N4 -80.18(12) . . . 2_655 ?
N1 Fe1 Fe3 N4 95.78(12) . . . 2_655 ?
N2 Fe1 Fe3 N4 -169.82(14) . . . 2_655 ?
Br1 Fe1 Fe3 N4 -171.33(10) . . . 2_655 ?
Fe2 Fe1 Fe3 N4 60.96(10) 2_655 . . 2_655 ?
Fe3 Fe1 Fe3 N4 5.95(10) 2_655 . . 2_655 ?
Fe2 Fe1 Fe3 N4 -48.59(10) . . . 2_655 ?
N4 Fe1 Fe3 N2 -177.96(15) . . . . ?
N6 Fe1 Fe3 N2 89.65(12) . . . . ?
N1 Fe1 Fe3 N2 -94.40(12) . . . . ?
Br1 Fe1 Fe3 N2 -1.51(10) . . . . ?
Fe2 Fe1 Fe3 N2 -129.21(10) 2_655 . . . ?
Fe3 Fe1 Fe3 N2 175.77(10) 2_655 . . . ?
Fe2 Fe1 Fe3 N2 121.23(10) . . . . ?
N4 Fe1 Fe3 N3 -82.90(13) . . . . ?
N6 Fe1 Fe3 N3 -175.30(10) . . . . ?
N1 Fe1 Fe3 N3 0.66(10) . . . . ?
N2 Fe1 Fe3 N3 95.06(12) . . . . ?
Br1 Fe1 Fe3 N3 93.55(7) . . . . ?
Fe2 Fe1 Fe3 N3 -34.15(7) 2_655 . . . ?
Fe3 Fe1 Fe3 N3 -89.17(7) 2_655 . . . ?
Fe2 Fe1 Fe3 N3 -143.71(7) . . . . ?
N4 Fe1 Fe3 Br3 -174.56(11) . . . . ?
N6 Fe1 Fe3 Br3 93.05(7) . . . . ?
N1 Fe1 Fe3 Br3 -91.00(8) . . . . ?
N2 Fe1 Fe3 Br3 3.40(10) . . . . ?
Br1 Fe1 Fe3 Br3 1.89(5) . . . . ?
Fe2 Fe1 Fe3 Br3 -125.81(3) 2_655 . . . ?
Fe3 Fe1 Fe3 Br3 179.17(3) 2_655 . . . ?
Fe2 Fe1 Fe3 Br3 124.63(3) . . . . ?
N4 Fe1 Fe3 Fe2 -48.75(11) . . . 2_655 ?
N6 Fe1 Fe3 Fe2 -141.14(7) . . . 2_655 ?
N1 Fe1 Fe3 Fe2 34.81(7) . . . 2_655 ?
N2 Fe1 Fe3 Fe2 129.21(10) . . . 2_655 ?
Br1 Fe1 Fe3 Fe2 127.71(3) . . . 2_655 ?
Fe3 Fe1 Fe3 Fe2 -55.014(14) 2_655 . . 2_655 ?
Fe2 Fe1 Fe3 Fe2 -109.559(17) . . . 2_655 ?
N4 Fe1 Fe3 Fe1 6.27(11) . . . 2_655 ?
N6 Fe1 Fe3 Fe1 -86.13(7) . . . 2_655 ?
N1 Fe1 Fe3 Fe1 89.83(7) . . . 2_655 ?
N2 Fe1 Fe3 Fe1 -175.77(10) . . . 2_655 ?
Br1 Fe1 Fe3 Fe1 -177.28(3) . . . 2_655 ?
Fe2 Fe1 Fe3 Fe1 55.014(14) 2_655 . . 2_655 ?
Fe3 Fe1 Fe3 Fe1 0.0 2_655 . . 2_655 ?
Fe2 Fe1 Fe3 Fe1 -54.545(15) . . . 2_655 ?
N4 Fe1 Fe3 Fe2 60.81(11) . . . . ?
N6 Fe1 Fe3 Fe2 -31.58(7) . . . . ?
N1 Fe1 Fe3 Fe2 144.37(7) . . . . ?
N2 Fe1 Fe3 Fe2 -121.23(10) . . . . ?
Br1 Fe1 Fe3 Fe2 -122.74(3) . . . . ?
Fe2 Fe1 Fe3 Fe2 109.559(17) 2_655 . . . ?
Fe3 Fe1 Fe3 Fe2 54.545(15) 2_655 . . . ?
N6 Fe2 Fe3 N5 -87.24(12) . . . . ?
N3 Fe2 Fe3 N5 -170.10(14) 2_655 . . . ?
N1 Fe2 Fe3 N5 93.29(12) 2_655 . . . ?
Br2 Fe2 Fe3 N5 4.06(10) . . . . ?
Fe1 Fe2 Fe3 N5 131.05(10) 2_655 . . . ?
Fe3 Fe2 Fe3 N5 -174.25(10) 2_655 . . . ?
Fe1 Fe2 Fe3 N5 -119.63(10) . . . . ?
N6 Fe2 Fe3 N4 179.60(10) . . . 2_655 ?
N5 Fe2 Fe3 N4 -93.16(12) . . . 2_655 ?
N3 Fe2 Fe3 N4 96.74(12) 2_655 . . 2_655 ?
N1 Fe2 Fe3 N4 0.13(10) 2_655 . . 2_655 ?
Br2 Fe2 Fe3 N4 -89.10(7) . . . 2_655 ?
Fe1 Fe2 Fe3 N4 37.89(7) 2_655 . . 2_655 ?
Fe3 Fe2 Fe3 N4 92.59(7) 2_655 . . 2_655 ?
Fe1 Fe2 Fe3 N4 147.22(7) . . . 2_655 ?
N6 Fe2 Fe3 N2 -6.44(10) . . . . ?
N5 Fe2 Fe3 N2 80.80(12) . . . . ?
N3 Fe2 Fe3 N2 -89.30(12) 2_655 . . . ?
N1 Fe2 Fe3 N2 174.10(10) 2_655 . . . ?
Br2 Fe2 Fe3 N2 84.86(8) . . . . ?
Fe1 Fe2 Fe3 N2 -148.14(8) 2_655 . . . ?
Fe3 Fe2 Fe3 N2 -93.44(8) 2_655 . . . ?
Fe1 Fe2 Fe3 N2 -38.82(7) . . . . ?
N6 Fe2 Fe3 N3 91.04(12) . . . . ?
N5 Fe2 Fe3 N3 178.29(14) . . . . ?
N3 Fe2 Fe3 N3 8.2(2) 2_655 . . . ?
N1 Fe2 Fe3 N3 -88.42(12) 2_655 . . . ?
Br2 Fe2 Fe3 N3 -177.66(10) . . . . ?
Fe1 Fe2 Fe3 N3 -50.66(10) 2_655 . . . ?
Fe3 Fe2 Fe3 N3 4.04(10) 2_655 . . . ?
Fe1 Fe2 Fe3 N3 58.66(10) . . . . ?
N6 Fe2 Fe3 Br3 -97.32(8) . . . . ?
N5 Fe2 Fe3 Br3 -10.08(10) . . . . ?
N3 Fe2 Fe3 Br3 179.82(10) 2_655 . . . ?
N1 Fe2 Fe3 Br3 83.22(7) 2_655 . . . ?
Br2 Fe2 Fe3 Br3 -6.02(4) . . . . ?
Fe1 Fe2 Fe3 Br3 120.98(3) 2_655 . . . ?
Fe3 Fe2 Fe3 Br3 175.68(3) 2_655 . . . ?
Fe1 Fe2 Fe3 Br3 -129.70(3) . . . . ?
N6 Fe2 Fe3 Fe1 32.38(7) . . . . ?
N5 Fe2 Fe3 Fe1 119.63(10) . . . . ?
N3 Fe2 Fe3 Fe1 -50.48(10) 2_655 . . . ?
N1 Fe2 Fe3 Fe1 -147.08(7) 2_655 . . . ?
Br2 Fe2 Fe3 Fe1 123.68(3) . . . . ?
Fe1 Fe2 Fe3 Fe1 -109.323(17) 2_655 . . . ?
Fe3 Fe2 Fe3 Fe1 -54.621(15) 2_655 . . . ?
N6 Fe2 Fe3 Fe2 87.00(7) . . . 2_655 ?
N5 Fe2 Fe3 Fe2 174.25(10) . . . 2_655 ?
N3 Fe2 Fe3 Fe2 4.14(10) 2_655 . . 2_655 ?
N1 Fe2 Fe3 Fe2 -92.46(7) 2_655 . . 2_655 ?
Br2 Fe2 Fe3 Fe2 178.30(3) . . . 2_655 ?
Fe1 Fe2 Fe3 Fe2 -54.701(14) 2_655 . . 2_655 ?
Fe3 Fe2 Fe3 Fe2 0.0 2_655 . . 2_655 ?
Fe1 Fe2 Fe3 Fe2 54.621(15) . . . 2_655 ?
N6 Fe2 Fe3 Fe1 141.70(8) . . . 2_655 ?
N5 Fe2 Fe3 Fe1 -131.05(10) . . . 2_655 ?
N3 Fe2 Fe3 Fe1 58.84(10) 2_655 . . 2_655 ?
N1 Fe2 Fe3 Fe1 -37.76(7) 2_655 . . 2_655 ?
Br2 Fe2 Fe3 Fe1 -127.00(3) . . . 2_655 ?
Fe3 Fe2 Fe3 Fe1 54.701(14) 2_655 . . 2_655 ?
Fe1 Fe2 Fe3 Fe1 109.323(17) . . . 2_655 ?
N4 Fe1 N1 C11 -23.19(18) . . . . ?
N2 Fe1 N1 C11 154.80(18) . . . . ?
Br1 Fe1 N1 C11 65.26(17) . . . . ?
Fe3 Fe1 N1 C11 -158.64(17) . . . . ?
Fe2 Fe1 N1 C11 -116.0(2) 2_655 . . . ?
Fe3 Fe1 N1 C11 -68.55(17) 2_655 . . . ?
Fe2 Fe1 N1 C11 -110.63(17) . . . . ?
N4 Fe1 N1 C3 -148.4(2) . . . . ?
N2 Fe1 N1 C3 29.5(2) . . . . ?
Br1 Fe1 N1 C3 -60.0(2) . . . . ?
Fe3 Fe1 N1 C3 76.1(2) . . . . ?
Fe2 Fe1 N1 C3 118.8(2) 2_655 . . . ?
Fe3 Fe1 N1 C3 166.2(2) 2_655 . . . ?
Fe2 Fe1 N1 C3 124.12(18) . . . . ?
N4 Fe1 N1 Fe2 92.77(10) . . . 2_655 ?
N2 Fe1 N1 Fe2 -89.25(10) . . . 2_655 ?
Br1 Fe1 N1 Fe2 -178.78(7) . . . 2_655 ?
Fe3 Fe1 N1 Fe2 -42.68(7) . . . 2_655 ?
Fe3 Fe1 N1 Fe2 47.40(7) 2_655 . . 2_655 ?
Fe2 Fe1 N1 Fe2 5.32(14) . . . 2_655 ?
N5 Fe3 N2 C21 -21.82(18) . . . . ?
N3 Fe3 N2 C21 156.30(18) . . . . ?
Br3 Fe3 N2 C21 67.00(17) . . . . ?
Fe1 Fe3 N2 C21 -115.3(2) . . . . ?
Fe2 Fe3 N2 C21 -157.47(17) 2_655 . . . ?
Fe1 Fe3 N2 C21 -109.08(17) 2_655 . . . ?
Fe2 Fe3 N2 C21 -67.28(17) . . . . ?
N5 Fe3 N2 C4 -147.8(2) . . . . ?
N3 Fe3 N2 C4 30.4(2) . . . . ?
Br3 Fe3 N2 C4 -58.9(2) . . . . ?
Fe1 Fe3 N2 C4 118.8(2) . . . . ?
Fe2 Fe3 N2 C4 76.6(2) 2_655 . . . ?
Fe1 Fe3 N2 C4 124.98(19) 2_655 . . . ?
Fe2 Fe3 N2 C4 166.8(2) . . . . ?
N5 Fe3 N2 Fe1 93.45(10) . . . . ?
N3 Fe3 N2 Fe1 -88.42(10) . . . . ?
Br3 Fe3 N2 Fe1 -177.72(7) . . . . ?
Fe2 Fe3 N2 Fe1 -42.19(7) 2_655 . . . ?
Fe1 Fe3 N2 Fe1 6.19(15) 2_655 . . . ?
Fe2 Fe3 N2 Fe1 47.99(7) . . . . ?
N6 Fe1 N2 C21 16.6(2) . . . . ?
N1 Fe1 N2 C21 -161.8(2) . . . . ?
Br1 Fe1 N2 C21 -72.3(2) . . . . ?
Fe3 Fe1 N2 C21 108.8(2) . . . . ?
Fe2 Fe1 N2 C21 151.1(2) 2_655 . . . ?
Fe3 Fe1 N2 C21 102.6(2) 2_655 . . . ?
Fe2 Fe1 N2 C21 60.9(2) . . . . ?
N6 Fe1 N2 C4 145.3(2) . . . . ?
N1 Fe1 N2 C4 -33.0(2) . . . . ?
Br1 Fe1 N2 C4 56.46(19) . . . . ?
Fe3 Fe1 N2 C4 -122.5(2) . . . . ?
Fe2 Fe1 N2 C4 -80.12(19) 2_655 . . . ?
Fe3 Fe1 N2 C4 -128.63(17) 2_655 . . . ?
Fe2 Fe1 N2 C4 -170.37(19) . . . . ?
N6 Fe1 N2 Fe3 -92.18(10) . . . . ?
N1 Fe1 N2 Fe3 89.46(10) . . . . ?
Br1 Fe1 N2 Fe3 178.95(7) . . . . ?
Fe2 Fe1 N2 Fe3 42.37(7) 2_655 . . . ?
Fe3 Fe1 N2 Fe3 -6.14(15) 2_655 . . . ?
Fe2 Fe1 N2 Fe3 -47.88(7) . . . . ?
N4 Fe3 N3 C31 17.2(2) 2_655 . . . ?
N2 Fe3 N3 C31 -161.5(2) . . . . ?
Br3 Fe3 N3 C31 -70.67(19) . . . . ?
Fe1 Fe3 N3 C31 151.33(19) . . . . ?
Fe2 Fe3 N3 C31 109.0(2) 2_655 . . . ?
Fe1 Fe3 N3 C31 61.46(19) 2_655 . . . ?
Fe2 Fe3 N3 C31 103.35(19) . . . . ?
N4 Fe3 N3 C5 145.0(2) 2_655 . . . ?
N2 Fe3 N3 C5 -33.7(2) . . . . ?
Br3 Fe3 N3 C5 57.13(19) . . . . ?
Fe1 Fe3 N3 C5 -80.87(19) . . . . ?
Fe2 Fe3 N3 C5 -123.2(2) 2_655 . . . ?
Fe1 Fe3 N3 C5 -170.74(19) 2_655 . . . ?
Fe2 Fe3 N3 C5 -128.85(17) . . . . ?
N4 Fe3 N3 Fe2 -91.77(9) 2_655 . . 2_655 ?
N2 Fe3 N3 Fe2 89.56(10) . . . 2_655 ?
Br3 Fe3 N3 Fe2 -179.63(7) . . . 2_655 ?
Fe1 Fe3 N3 Fe2 42.37(7) . . . 2_655 ?
Fe1 Fe3 N3 Fe2 -47.50(6) 2_655 . . 2_655 ?
Fe2 Fe3 N3 Fe2 -5.61(13) . . . 2_655 ?
N6 Fe1 N4 C16 -152.87(19) . . . . ?
N1 Fe1 N4 C16 25.74(19) . . . . ?
Br1 Fe1 N4 C16 -63.99(18) . . . . ?
Fe3 Fe1 N4 C16 113.55(18) . . . . ?
Fe2 Fe1 N4 C16 72.73(18) 2_655 . . . ?
Fe3 Fe1 N4 C16 122.3(2) 2_655 . . . ?
Fe2 Fe1 N4 C16 162.88(18) . . . . ?
N6 Fe1 N4 Fe3 84.81(10) . . . 2_655 ?
N1 Fe1 N4 Fe3 -96.58(10) . . . 2_655 ?
Br1 Fe1 N4 Fe3 173.70(7) . . . 2_655 ?
Fe3 Fe1 N4 Fe3 -8.77(15) . . . 2_655 ?
Fe2 Fe1 N4 Fe3 -49.58(7) 2_655 . . 2_655 ?
Fe2 Fe1 N4 Fe3 40.56(8) . . . 2_655 ?
N4 Fe3 N5 C26 -154.1(2) 2_655 . . . ?
N2 Fe3 N5 C26 24.82(19) . . . . ?
Br3 Fe3 N5 C26 -66.20(18) . . . . ?
Fe1 Fe3 N5 C26 71.89(18) . . . . ?
Fe2 Fe3 N5 C26 112.74(18) 2_655 . . . ?
Fe1 Fe3 N5 C26 161.68(18) 2_655 . . . ?
Fe2 Fe3 N5 C26 121.0(2) . . . . ?
N4 Fe3 N5 Fe2 84.90(10) 2_655 . . . ?
N2 Fe3 N5 Fe2 -96.18(10) . . . . ?
Br3 Fe3 N5 Fe2 172.80(7) . . . . ?
Fe1 Fe3 N5 Fe2 -49.10(7) . . . . ?
Fe2 Fe3 N5 Fe2 -8.25(15) 2_655 . . . ?
Fe1 Fe3 N5 Fe2 40.69(7) 2_655 . . . ?
N6 Fe2 N5 C26 -19.5(2) . . . . ?
N1 Fe2 N5 C26 159.2(2) 2_655 . . . ?
Br2 Fe2 N5 C26 69.3(2) . . . . ?
Fe1 Fe2 N5 C26 -154.6(2) 2_655 . . . ?
Fe3 Fe2 N5 C26 -105.7(2) 2_655 . . . ?
Fe3 Fe2 N5 C26 -113.7(2) . . . . ?
Fe1 Fe2 N5 C26 -65.0(2) . . . . ?
N6 Fe2 N5 Fe3 94.14(10) . . . . ?
N1 Fe2 N5 Fe3 -87.11(10) 2_655 . . . ?
Br2 Fe2 N5 Fe3 -177.02(7) . . . . ?
Fe1 Fe2 N5 Fe3 -40.88(8) 2_655 . . . ?
Fe3 Fe2 N5 Fe3 7.99(14) 2_655 . . . ?
Fe1 Fe2 N5 Fe3 48.66(7) . . . . ?
N5 Fe2 N6 C36 154.3(2) . . . . ?
N3 Fe2 N6 C36 -24.69(19) 2_655 . . . ?
Br2 Fe2 N6 C36 65.86(18) . . . . ?
Fe1 Fe2 N6 C36 -111.99(18) 2_655 . . . ?
Fe3 Fe2 N6 C36 -71.77(18) 2_655 . . . ?
Fe3 Fe2 N6 C36 -161.40(18) . . . . ?
Fe1 Fe2 N6 C36 -121.2(2) . . . . ?
N5 Fe2 N6 Fe1 -84.52(10) . . . . ?
N3 Fe2 N6 Fe1 96.50(10) 2_655 . . . ?
Br2 Fe2 N6 Fe1 -172.96(7) . . . . ?
Fe1 Fe2 N6 Fe1 9.19(14) 2_655 . . . ?
Fe3 Fe2 N6 Fe1 49.41(7) 2_655 . . . ?
Fe3 Fe2 N6 Fe1 -40.22(7) . . . . ?
N4 Fe1 N6 C36 18.9(2) . . . . ?
N2 Fe1 N6 C36 -159.1(2) . . . . ?
Br1 Fe1 N6 C36 -69.6(2) . . . . ?
Fe3 Fe1 N6 C36 154.41(19) . . . . ?
Fe2 Fe1 N6 C36 104.81(19) 2_655 . . . ?
Fe3 Fe1 N6 C36 64.5(2) 2_655 . . . ?
Fe2 Fe1 N6 C36 113.9(2) . . . . ?
N4 Fe1 N6 Fe2 -95.05(10) . . . . ?
N2 Fe1 N6 Fe2 86.99(10) . . . . ?
Br1 Fe1 N6 Fe2 176.54(7) . . . . ?
Fe3 Fe1 N6 Fe2 40.50(7) . . . . ?
Fe2 Fe1 N6 Fe2 -9.09(14) 2_655 . . . ?
Fe3 Fe1 N6 Fe2 -49.41(7) 2_655 . . . ?
C11 N1 C3 C2 -171.4(2) . . . . ?
Fe1 N1 C3 C2 -46.2(3) . . . . ?
Fe2 N1 C3 C2 56.4(3) 2_655 . . . ?
C4 C2 C3 N1 60.8(3) . . . . ?
C5 C2 C3 N1 -67.9(3) . . . . ?
C1 C2 C3 N1 176.5(2) . . . . ?
C21 N2 C4 C2 -172.9(2) . . . . ?
Fe3 N2 C4 C2 -47.0(3) . . . . ?
Fe1 N2 C4 C2 55.3(3) . . . . ?
C3 C2 C4 N2 -67.1(3) . . . . ?
C5 C2 C4 N2 61.2(3) . . . . ?
C1 C2 C4 N2 177.0(2) . . . . ?
C31 N3 C5 C2 -173.0(3) . . . . ?
Fe2 N3 C5 C2 -46.6(3) 2_655 . . . ?
Fe3 N3 C5 C2 56.1(3) . . . . ?
C4 C2 C5 N3 -67.8(3) . . . . ?
C3 C2 C5 N3 61.0(4) . . . . ?
C1 C2 C5 N3 176.5(3) . . . . ?
C3 N1 C11 C16 149.0(3) . . . . ?
Fe1 N1 C11 C16 16.9(3) . . . . ?
Fe2 N1 C11 C16 -78.4(3) 2_655 . . . ?
C3 N1 C11 C12 -28.0(4) . . . . ?
Fe1 N1 C11 C12 -160.2(3) . . . . ?
Fe2 N1 C11 C12 104.5(3) 2_655 . . . ?
C16 C11 C12 C13 -2.3(5) . . . . ?
N1 C11 C12 C13 174.7(3) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C12 C13 C14 C15 1.5(5) . . . . ?
C13 C14 C15 C16 -0.2(5) . . . . ?
C14 C15 C16 C11 -2.3(5) . . . . ?
C14 C15 C16 N4 -179.3(3) . . . . ?
C12 C11 C16 C15 3.6(5) . . . . ?
N1 C11 C16 C15 -173.7(3) . . . . ?
C12 C11 C16 N4 -179.2(3) . . . . ?
N1 C11 C16 N4 3.6(4) . . . . ?
Fe1 N4 C16 C15 154.0(3) . . . . ?
Fe3 N4 C16 C15 -103.5(3) 2_655 . . . ?
Fe1 N4 C16 C11 -23.2(3) . . . . ?
Fe3 N4 C16 C11 79.3(3) 2_655 . . . ?
C4 N2 C21 C26 147.7(3) . . . . ?
Fe3 N2 C21 C26 15.1(3) . . . . ?
Fe1 N2 C21 C26 -79.7(3) . . . . ?
C4 N2 C21 C22 -31.2(4) . . . . ?
Fe3 N2 C21 C22 -163.8(3) . . . . ?
Fe1 N2 C21 C22 101.4(3) . . . . ?
C26 C21 C22 C23 -2.3(5) . . . . ?
N2 C21 C22 C23 176.6(3) . . . . ?
C21 C22 C23 C24 -0.9(5) . . . . ?
C22 C23 C24 C25 2.9(5) . . . . ?
C23 C24 C25 C26 -1.6(5) . . . . ?
C24 C25 C26 C21 -1.6(5) . . . . ?
C24 C25 C26 N5 178.2(3) . . . . ?
C22 C21 C26 C25 3.6(4) . . . . ?
N2 C21 C26 C25 -175.4(3) . . . . ?
C22 C21 C26 N5 -176.3(3) . . . . ?
N2 C21 C26 N5 4.8(4) . . . . ?
Fe3 N5 C26 C25 157.0(2) . . . . ?
Fe2 N5 C26 C25 -101.2(3) . . . . ?
Fe3 N5 C26 C21 -23.1(3) . . . . ?
Fe2 N5 C26 C21 78.7(3) . . . . ?
C5 N3 C31 C36 150.3(3) . . . 2_655 ?
Fe2 N3 C31 C36 16.9(3) 2_655 . . 2_655 ?
Fe3 N3 C31 C36 -78.4(3) . . . 2_655 ?
C5 N3 C31 C32 -29.2(4) . . . . ?
Fe2 N3 C31 C32 -162.6(3) 2_655 . . . ?
Fe3 N3 C31 C32 102.2(3) . . . . ?
C36 C31 C32 C33 -1.7(4) 2_655 . . . ?
N3 C31 C32 C33 177.7(3) . . . . ?
C31 C32 C33 C34 -0.1(5) . . . 2_655 ?
C33 C34 C35 C36 0.5(5) 2_655 . . . ?
C34 C35 C36 C31 1.4(4) . . . 2_655 ?
C34 C35 C36 N6 -178.8(3) . . . . ?
Fe2 N6 C36 C35 -157.8(2) . . . . ?
Fe1 N6 C36 C35 100.1(3) . . . . ?
Fe2 N6 C36 C31 22.0(3) . . . 2_655 ?
Fe1 N6 C36 C31 -80.1(3) . . . 2_655 ?
C3S N1S C1S O1S 1.6(11) . . . . ?
C2S N1S C1S O1S -176.4(9) . . . . ?
C61 P1 C41 C42 134.6(3) . . . . ?
C71 P1 C41 C42 -105.1(3) . . . . ?
C51 P1 C41 C42 15.9(3) . . . . ?
C61 P1 C41 C46 -43.2(3) . . . . ?
C71 P1 C41 C46 77.1(3) . . . . ?
C51 P1 C41 C46 -161.9(3) . . . . ?
C46 C41 C42 C43 2.3(5) . . . . ?
P1 C41 C42 C43 -175.4(3) . . . . ?
C41 C42 C43 C44 -1.3(5) . . . . ?
C42 C43 C44 C45 -0.8(6) . . . . ?
C43 C44 C45 C46 1.8(6) . . . . ?
C44 C45 C46 C41 -0.7(5) . . . . ?
C42 C41 C46 C45 -1.4(5) . . . . ?
P1 C41 C46 C45 176.4(3) . . . . ?
C61 P1 C51 C56 173.4(3) . . . . ?
C71 P1 C51 C56 55.2(3) . . . . ?
C41 P1 C51 C56 -68.9(3) . . . . ?
C61 P1 C51 C52 -1.1(3) . . . . ?
C71 P1 C51 C52 -119.4(3) . . . . ?
C41 P1 C51 C52 116.5(3) . . . . ?
C56 C51 C52 C53 -0.7(5) . . . . ?
P1 C51 C52 C53 173.8(3) . . . . ?
C51 C52 C53 C54 -0.2(5) . . . . ?
C52 C53 C54 C55 1.8(5) . . . . ?
C53 C54 C55 C56 -2.5(5) . . . . ?
C54 C55 C56 C51 1.6(5) . . . . ?
C52 C51 C56 C55 0.0(5) . . . . ?
P1 C51 C56 C55 -174.4(2) . . . . ?
C71 P1 C61 C62 25.5(3) . . . . ?
C51 P1 C61 C62 -91.3(3) . . . . ?
C41 P1 C61 C62 147.8(3) . . . . ?
C71 P1 C61 C66 -159.3(3) . . . . ?
C51 P1 C61 C66 83.9(3) . . . . ?
C41 P1 C61 C66 -37.0(3) . . . . ?
C66 C61 C62 C63 -1.3(6) . . . . ?
P1 C61 C62 C63 173.9(4) . . . . ?
C61 C62 C63 C64 1.0(7) . . . . ?
C62 C63 C64 C65 0.7(7) . . . . ?
C63 C64 C65 C66 -1.9(6) . . . . ?
C64 C65 C66 C61 1.6(5) . . . . ?
C62 C61 C66 C65 0.1(5) . . . . ?
P1 C61 C66 C65 -175.1(3) . . . . ?
C61 P1 C71 C72 84.9(3) . . . . ?
C51 P1 C71 C72 -157.5(2) . . . . ?
C41 P1 C71 C72 -33.8(3) . . . . ?
C61 P1 C71 C76 -90.9(3) . . . . ?
C51 P1 C71 C76 26.7(3) . . . . ?
C41 P1 C71 C76 150.4(3) . . . . ?
C76 C71 C72 C73 -0.9(4) . . . . ?
P1 C71 C72 C73 -176.7(2) . . . . ?
C71 C72 C73 C74 0.4(4) . . . . ?
C72 C73 C74 C75 0.6(5) . . . . ?
C73 C74 C75 C76 -1.2(5) . . . . ?
C74 C75 C76 C71 0.6(5) . . . . ?
C72 C71 C76 C75 0.4(5) . . . . ?
P1 C71 C76 C75 176.2(3) . . . . ?
