# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2014



data_global
_journal_name_full               Angew.Chem.,Int.Ed.
_journal_coden_cambridge         0179
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Anna V. Vologzhanina'
_publ_contact_author_email       vologzhanina@mail.ru
_publ_author_name                'Anna V. Vologzhanina'


data_sh144

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H20 B2 Br2 F2 Fe N6 O6, C H2 Cl2 '
_chemical_formula_sum            'C31 H22 B2 Br2 Cl2 F2 Fe N6 O6'
_chemical_formula_weight         920.74

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'
B B 0.0013 0.0007 '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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.913(2)
_cell_length_b                   17.521(2)
_cell_length_c                   16.0443(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.463(4)
_cell_angle_gamma                90.00
_cell_volume                     3886.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2252
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      30.81

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_absorpt_coefficient_mu    2.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.630
_exptl_absorpt_correction_T_max  0.705
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            57472
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         28.00
_reflns_number_total             9354
_reflns_number_gt                7867
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 2008)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+25.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9354
_refine_ls_number_parameters     468
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0669
_refine_ls_wR_factor_ref         0.1952
_refine_ls_wR_factor_gt          0.1822
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.07675(3) 0.60803(3) 0.17079(3) 0.03005(14) Uani 1 1 d . . .
Br2 Br 1.08926(4) 0.60629(4) -0.05698(3) 0.03837(16) Uani 1 1 d . . .
Fe1 Fe 0.77292(5) 0.62639(4) 0.01030(4) 0.02158(16) Uani 1 1 d . . .
F1 F 0.7535(2) 0.61289(15) 0.27754(18) 0.0311(6) Uani 1 1 d . . .
F2 F 0.7907(2) 0.64380(16) -0.25662(17) 0.0314(6) Uani 1 1 d . . .
N1 N 0.8763(3) 0.6347(2) 0.0996(2) 0.0257(8) Uani 1 1 d . . .
N2 N 0.8826(3) 0.6051(2) -0.0487(3) 0.0262(8) Uani 1 1 d . . .
N3 N 0.7302(3) 0.5416(2) 0.0705(2) 0.0234(7) Uani 1 1 d . . .
N4 N 0.6994(3) 0.5706(2) -0.0772(2) 0.0239(7) Uani 1 1 d . . .
N5 N 0.7021(3) 0.6909(2) 0.0769(2) 0.0227(7) Uani 1 1 d . . .
N6 N 0.7572(3) 0.7159(2) -0.0578(2) 0.0235(7) Uani 1 1 d . . .
O1 O 0.8611(3) 0.6398(2) 0.1817(2) 0.0285(7) Uani 1 1 d . . .
O2 O 0.8782(3) 0.60309(19) -0.1335(2) 0.0296(7) Uani 1 1 d . . .
O3 O 0.7394(3) 0.53971(18) 0.1564(2) 0.0264(7) Uani 1 1 d . . .
O4 O 0.7011(3) 0.58897(19) -0.1596(2) 0.0274(7) Uani 1 1 d . . .
O5 O 0.6887(3) 0.67360(19) 0.1580(2) 0.0270(7) Uani 1 1 d . . .
O6 O 0.7747(3) 0.71673(19) -0.1403(2) 0.0275(7) Uani 1 1 d . . .
B1 B 0.7596(4) 0.6166(3) 0.1943(3) 0.0265(10) Uani 1 1 d . . .
B2 B 0.7854(4) 0.6379(3) -0.1729(3) 0.0271(10) Uani 1 1 d . . .
C1 C 0.9633(4) 0.6197(3) 0.0827(3) 0.0301(10) Uani 1 1 d . . .
C2 C 0.9677(4) 0.6084(3) -0.0060(3) 0.0307(10) Uani 1 1 d . . .
C3 C 0.6781(3) 0.4875(2) 0.0301(3) 0.0221(8) Uani 1 1 d . . .
C4 C 0.6658(3) 0.5032(2) -0.0599(3) 0.0238(8) Uani 1 1 d . . .
C5 C 0.6874(3) 0.7623(2) 0.0539(3) 0.0226(8) Uani 1 1 d . . .
C6 C 0.7130(3) 0.7754(2) -0.0304(3) 0.0218(8) Uani 1 1 d . . .
C7 C 0.6376(3) 0.4207(2) 0.0707(3) 0.0235(8) Uani 1 1 d . . .
C8 C 0.6906(4) 0.3845(3) 0.1392(3) 0.0288(10) Uani 1 1 d . . .
H8A H 0.7525 0.4036 0.1603 0.035 Uiso 1 1 calc R . .
C9 C 0.6536(4) 0.3214(3) 0.1763(3) 0.0337(11) Uani 1 1 d . . .
H9A H 0.6908 0.2970 0.2220 0.040 Uiso 1 1 calc R . .
C10 C 0.5630(4) 0.2934(3) 0.1476(4) 0.0367(11) Uani 1 1 d . . .
H10A H 0.5380 0.2501 0.1734 0.044 Uiso 1 1 calc R . .
C11 C 0.5084(4) 0.3293(3) 0.0804(3) 0.0326(10) Uani 1 1 d . . .
H11A H 0.4454 0.3112 0.0614 0.039 Uiso 1 1 calc R . .
C12 C 0.5464(4) 0.3916(3) 0.0411(3) 0.0276(9) Uani 1 1 d . . .
H12A H 0.5101 0.4144 -0.0062 0.033 Uiso 1 1 calc R . .
C13 C 0.6247(3) 0.4487(3) -0.1255(3) 0.0265(9) Uani 1 1 d . . .
C14 C 0.6625(4) 0.3749(3) -0.1272(3) 0.0312(10) Uani 1 1 d . . .
H14A H 0.7131 0.3593 -0.0860 0.037 Uiso 1 1 calc R . .
C15 C 0.6258(4) 0.3243(3) -0.1897(4) 0.0378(12) Uani 1 1 d . . .
H15A H 0.6534 0.2749 -0.1926 0.045 Uiso 1 1 calc R . .
C16 C 0.5493(4) 0.3457(3) -0.2473(3) 0.0401(13) Uani 1 1 d . . .
H16A H 0.5236 0.3105 -0.2891 0.048 Uiso 1 1 calc R . .
C17 C 0.5100(4) 0.4180(4) -0.2448(3) 0.0402(12) Uani 1 1 d . . .
H17A H 0.4569 0.4322 -0.2842 0.048 Uiso 1 1 calc R . .
C18 C 0.5484(4) 0.4703(3) -0.1842(3) 0.0343(11) Uani 1 1 d . . .
H18A H 0.5225 0.5204 -0.1831 0.041 Uiso 1 1 calc R . .
C19 C 0.6543(3) 0.8219(3) 0.1092(3) 0.0244(9) Uani 1 1 d . . .
C20 C 0.5756(4) 0.8092(3) 0.1540(3) 0.0293(10) Uani 1 1 d . . .
H20A H 0.5425 0.7617 0.1491 0.035 Uiso 1 1 calc R . .
C21 C 0.5457(4) 0.8656(3) 0.2056(3) 0.0375(12) Uani 1 1 d . . .
H21A H 0.4920 0.8572 0.2361 0.045 Uiso 1 1 calc R . .
C22 C 0.5957(5) 0.9358(3) 0.2126(3) 0.0409(13) Uani 1 1 d . . .
H22A H 0.5756 0.9748 0.2480 0.049 Uiso 1 1 calc R . .
C23 C 0.6729(5) 0.9477(3) 0.1687(3) 0.0387(12) Uani 1 1 d . . .
H23A H 0.7064 0.9950 0.1741 0.046 Uiso 1 1 calc R . .
C24 C 0.7032(4) 0.8918(3) 0.1162(3) 0.0303(10) Uani 1 1 d . . .
H24A H 0.7565 0.9009 0.0854 0.036 Uiso 1 1 calc R . .
C25 C 0.6894(3) 0.8471(2) -0.0770(3) 0.0241(9) Uani 1 1 d . . .
C26 C 0.6007(4) 0.8826(3) -0.0697(3) 0.0296(10) Uani 1 1 d . . .
H26A H 0.5541 0.8585 -0.0396 0.036 Uiso 1 1 calc R . .
C27 C 0.5812(4) 0.9537(3) -0.1067(3) 0.0371(12) Uani 1 1 d . . .
H27A H 0.5207 0.9777 -0.1027 0.044 Uiso 1 1 calc R . .
C28 C 0.6500(5) 0.9895(3) -0.1496(4) 0.0396(12) Uani 1 1 d . . .
H28A H 0.6373 1.0388 -0.1730 0.048 Uiso 1 1 calc R . .
C29 C 0.7371(4) 0.9535(3) -0.1583(3) 0.0349(11) Uani 1 1 d . . .
H29A H 0.7831 0.9777 -0.1890 0.042 Uiso 1 1 calc R . .
C30 C 0.7575(4) 0.8820(3) -0.1221(3) 0.0288(10) Uani 1 1 d . . .
H30A H 0.8172 0.8573 -0.1282 0.035 Uiso 1 1 calc R . .
C1S C 0.9894(17) 0.9005(6) 0.1383(12) 0.076(6) Uiso 0.432(8) 1 d PD A 1
H1SA H 0.9482 0.9114 0.1833 0.092 Uiso 0.432(8) 1 calc PR A 1
H1SB H 1.0576 0.9007 0.1636 0.092 Uiso 0.432(8) 1 calc PR A 1
Cl1 Cl 0.9613(7) 0.8129(5) 0.0975(6) 0.122(3) Uiso 0.432(8) 1 d PD A 1
Cl2 Cl 0.9734(16) 0.9700(12) 0.0646(13) 0.270(10) Uiso 0.432(8) 1 d PD A 1
C2S C 1.2115(14) 0.8225(14) -0.025(2) 0.165(13) Uiso 0.568(8) 1 d PD A 2
H2SA H 1.2032 0.7955 -0.0798 0.198 Uiso 0.568(8) 1 calc PR A 2
H2SB H 1.1715 0.7976 0.0142 0.198 Uiso 0.568(8) 1 calc PR A 2
Cl3 Cl 1.3301(11) 0.8286(9) 0.0149(10) 0.246(7) Uiso 0.568(8) 1 d PD A 2
Cl4 Cl 1.1874(17) 0.9173(14) -0.0360(16) 0.353(12) Uiso 0.568(8) 1 d PD A 2


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 2.007(5) . ?
Br2 C2 1.960(5) . ?
Fe1 N3 1.904(4) . ?
Fe1 N5 1.904(4) . ?
Fe1 N6 1.910(4) . ?
Fe1 N4 1.910(4) . ?
Fe1 N1 1.917(4) . ?
Fe1 N2 1.921(4) . ?
F1 B1 1.349(6) . ?
F2 B2 1.357(6) . ?
N1 C1 1.297(7) . ?
N1 O1 1.361(5) . ?
N2 C2 1.301(7) . ?
N2 O2 1.354(5) . ?
N3 C3 1.318(6) . ?
N3 O3 1.370(5) . ?
N4 C4 1.311(6) . ?
N4 O4 1.364(5) . ?
N5 C5 1.314(6) . ?
N5 O5 1.370(5) . ?
N6 C6 1.312(6) . ?
N6 O6 1.372(5) . ?
O1 B1 1.505(7) . ?
O2 B2 1.501(7) . ?
O3 B1 1.491(6) . ?
O4 B2 1.487(6) . ?
O5 B1 1.478(6) . ?
O6 B2 1.490(6) . ?
C1 C2 1.446(7) . ?
C3 C4 1.461(6) . ?
C3 C7 1.481(6) . ?
C4 C13 1.487(6) . ?
C5 C6 1.455(6) . ?
C5 C19 1.477(6) . ?
C6 C25 1.479(6) . ?
C7 C12 1.400(7) . ?
C7 C8 1.405(7) . ?
C8 C9 1.383(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.382(8) . ?
C9 H9A 0.9500 . ?
C10 C11 1.396(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.394(7) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.390(7) . ?
C13 C14 1.398(7) . ?
C14 C15 1.391(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.382(9) . ?
C15 H15A 0.9500 . ?
C16 C17 1.383(9) . ?
C16 H16A 0.9500 . ?
C17 C18 1.397(7) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.394(7) . ?
C19 C24 1.399(7) . ?
C20 C21 1.382(7) . ?
C20 H20A 0.9500 . ?
C21 C22 1.411(9) . ?
C21 H21A 0.9500 . ?
C22 C23 1.366(9) . ?
C22 H22A 0.9500 . ?
C23 C24 1.387(7) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C30 1.397(7) . ?
C25 C26 1.399(7) . ?
C26 C27 1.393(7) . ?
C26 H26A 0.9500 . ?
C27 C28 1.389(8) . ?
C27 H27A 0.9500 . ?
C28 C29 1.387(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.397(7) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C1S Cl2 1.694(5) . ?
C1S Cl1 1.697(5) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S Cl4 1.701(5) . ?
C2S Cl3 1.706(5) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?

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
N3 Fe1 N5 88.18(16) . . ?
N3 Fe1 N6 155.38(17) . . ?
N5 Fe1 N6 78.49(16) . . ?
N3 Fe1 N4 78.55(17) . . ?
N5 Fe1 N4 116.63(17) . . ?
N6 Fe1 N4 88.96(16) . . ?
N3 Fe1 N1 86.04(17) . . ?
N5 Fe1 N1 85.85(17) . . ?
N6 Fe1 N1 113.17(17) . . ?
N4 Fe1 N1 151.91(17) . . ?
N3 Fe1 N2 114.17(16) . . ?
N5 Fe1 N2 151.82(17) . . ?
N6 Fe1 N2 85.59(17) . . ?
N4 Fe1 N2 85.84(17) . . ?
N1 Fe1 N2 79.20(18) . . ?
C1 N1 O1 117.7(4) . . ?
C1 N1 Fe1 117.9(3) . . ?
O1 N1 Fe1 122.9(3) . . ?
C2 N2 O2 117.8(4) . . ?
C2 N2 Fe1 117.2(3) . . ?
O2 N2 Fe1 123.4(3) . . ?
C3 N3 O3 117.5(4) . . ?
C3 N3 Fe1 119.8(3) . . ?
O3 N3 Fe1 122.0(3) . . ?
C4 N4 O4 117.6(4) . . ?
C4 N4 Fe1 118.7(3) . . ?
O4 N4 Fe1 121.7(3) . . ?
C5 N5 O5 116.3(4) . . ?
C5 N5 Fe1 118.9(3) . . ?
O5 N5 Fe1 122.4(3) . . ?
C6 N6 O6 117.1(4) . . ?
C6 N6 Fe1 119.2(3) . . ?
O6 N6 Fe1 122.7(3) . . ?
N1 O1 B1 111.2(3) . . ?
N2 O2 B2 110.6(3) . . ?
N3 O3 B1 112.4(3) . . ?
N4 O4 B2 112.0(3) . . ?
N5 O5 B1 111.6(3) . . ?
N6 O6 B2 111.3(3) . . ?
F1 B1 O5 108.0(4) . . ?
F1 B1 O3 109.3(4) . . ?
O5 B1 O3 111.3(4) . . ?
F1 B1 O1 108.1(4) . . ?
O5 B1 O1 111.1(4) . . ?
O3 B1 O1 109.1(4) . . ?
F2 B2 O4 108.5(4) . . ?
F2 B2 O6 107.2(4) . . ?
O4 B2 O6 111.8(4) . . ?
F2 B2 O2 107.9(4) . . ?
O4 B2 O2 111.1(4) . . ?
O6 B2 O2 110.1(4) . . ?
N1 C1 C2 112.1(4) . . ?
N1 C1 Br1 123.6(4) . . ?
C2 C1 Br1 124.2(4) . . ?
N2 C2 C1 112.9(4) . . ?
N2 C2 Br2 123.8(4) . . ?
C1 C2 Br2 123.2(4) . . ?
N3 C3 C4 110.3(4) . . ?
N3 C3 C7 124.5(4) . . ?
C4 C3 C7 125.1(4) . . ?
N4 C4 C3 111.9(4) . . ?
N4 C4 C13 123.2(4) . . ?
C3 C4 C13 124.8(4) . . ?
N5 C5 C6 111.3(4) . . ?
N5 C5 C19 123.7(4) . . ?
C6 C5 C19 124.9(4) . . ?
N6 C6 C5 111.1(4) . . ?
N6 C6 C25 126.2(4) . . ?
C5 C6 C25 122.7(4) . . ?
C12 C7 C8 118.5(4) . . ?
C12 C7 C3 120.9(4) . . ?
C8 C7 C3 120.6(4) . . ?
C9 C8 C7 120.7(5) . . ?
C9 C8 H8A 119.7 . . ?
C7 C8 H8A 119.7 . . ?
C10 C9 C8 120.6(5) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C9 C10 C11 119.6(5) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 H10A 120.2 . . ?
C12 C11 C10 120.1(5) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C7 120.4(5) . . ?
C11 C12 H12A 119.8 . . ?
C7 C12 H12A 119.8 . . ?
C18 C13 C14 119.9(5) . . ?
C18 C13 C4 120.5(4) . . ?
C14 C13 C4 119.6(4) . . ?
C15 C14 C13 119.7(5) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C16 C15 C14 120.1(5) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C15 C16 C17 120.4(5) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C16 C17 C18 120.0(5) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C13 C18 C17 119.8(5) . . ?
C13 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
C20 C19 C24 120.1(4) . . ?
C20 C19 C5 120.9(4) . . ?
C24 C19 C5 119.0(4) . . ?
C21 C20 C19 120.1(5) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C20 C21 C22 119.5(5) . . ?
C20 C21 H21A 120.3 . . ?
C22 C21 H21A 120.3 . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C22 C23 C24 121.0(5) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C23 C24 C19 119.3(5) . . ?
C23 C24 H24A 120.4 . . ?
C19 C24 H24A 120.4 . . ?
C30 C25 C26 120.3(4) . . ?
C30 C25 C6 120.6(4) . . ?
C26 C25 C6 118.9(4) . . ?
C27 C26 C25 119.6(5) . . ?
C27 C26 H26A 120.2 . . ?
C25 C26 H26A 120.2 . . ?
C28 C27 C26 120.2(5) . . ?
C28 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C29 C28 C27 120.2(5) . . ?
C29 C28 H28A 119.9 . . ?
C27 C28 H28A 119.9 . . ?
C28 C29 C30 120.4(5) . . ?
C28 C29 H29A 119.8 . . ?
C30 C29 H29A 119.8 . . ?
C29 C30 C25 119.3(5) . . ?
C29 C30 H30A 120.3 . . ?
C25 C30 H30A 120.3 . . ?
Cl2 C1S Cl1 112.0(13) . . ?
Cl2 C1S H1SA 109.2 . . ?
Cl1 C1S H1SA 109.2 . . ?
Cl2 C1S H1SB 109.2 . . ?
Cl1 C1S H1SB 109.2 . . ?
H1SA C1S H1SB 107.9 . . ?
Cl4 C2S Cl3 98.6(14) . . ?
Cl4 C2S H2SA 112.1 . . ?
Cl3 C2S H2SA 112.1 . . ?
Cl4 C2S H2SB 112.1 . . ?
Cl3 C2S H2SB 112.1 . . ?
H2SA C2S H2SB 109.7 . . ?

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
N3 Fe1 N1 C1 112.2(4) . . . . ?
N5 Fe1 N1 C1 -159.4(4) . . . . ?
N6 Fe1 N1 C1 -83.8(4) . . . . ?
N4 Fe1 N1 C1 55.7(6) . . . . ?
N2 Fe1 N1 C1 -3.4(4) . . . . ?
N3 Fe1 N1 O1 -53.9(3) . . . . ?
N5 Fe1 N1 O1 34.5(3) . . . . ?
N6 Fe1 N1 O1 110.1(3) . . . . ?
N4 Fe1 N1 O1 -110.4(4) . . . . ?
N2 Fe1 N1 O1 -169.5(4) . . . . ?
N3 Fe1 N2 C2 -82.7(4) . . . . ?
N5 Fe1 N2 C2 57.1(5) . . . . ?
N6 Fe1 N2 C2 112.5(4) . . . . ?
N4 Fe1 N2 C2 -158.2(4) . . . . ?
N1 Fe1 N2 C2 -2.1(4) . . . . ?
N3 Fe1 N2 O2 111.7(3) . . . . ?
N5 Fe1 N2 O2 -108.5(4) . . . . ?
N6 Fe1 N2 O2 -53.0(3) . . . . ?
N4 Fe1 N2 O2 36.2(3) . . . . ?
N1 Fe1 N2 O2 -167.7(4) . . . . ?
N5 Fe1 N3 C3 119.6(4) . . . . ?
N6 Fe1 N3 C3 62.8(5) . . . . ?
N4 Fe1 N3 C3 1.9(3) . . . . ?
N1 Fe1 N3 C3 -154.5(4) . . . . ?
N2 Fe1 N3 C3 -78.2(4) . . . . ?
N5 Fe1 N3 O3 -50.7(3) . . . . ?
N6 Fe1 N3 O3 -107.4(4) . . . . ?
N4 Fe1 N3 O3 -168.3(3) . . . . ?
N1 Fe1 N3 O3 35.3(3) . . . . ?
N2 Fe1 N3 O3 111.6(3) . . . . ?
N3 Fe1 N4 C4 -6.6(3) . . . . ?
N5 Fe1 N4 C4 -88.6(4) . . . . ?
N6 Fe1 N4 C4 -165.2(4) . . . . ?
N1 Fe1 N4 C4 51.5(5) . . . . ?
N2 Fe1 N4 C4 109.1(4) . . . . ?
N3 Fe1 N4 O4 -169.9(4) . . . . ?
N5 Fe1 N4 O4 108.0(3) . . . . ?
N6 Fe1 N4 O4 31.4(3) . . . . ?
N1 Fe1 N4 O4 -111.9(4) . . . . ?
N2 Fe1 N4 O4 -54.3(3) . . . . ?
N3 Fe1 N5 C5 -167.1(4) . . . . ?
N6 Fe1 N5 C5 -7.9(3) . . . . ?
N4 Fe1 N5 C5 -90.8(4) . . . . ?
N1 Fe1 N5 C5 106.8(4) . . . . ?
N2 Fe1 N5 C5 49.0(5) . . . . ?
N3 Fe1 N5 O5 31.1(3) . . . . ?
N6 Fe1 N5 O5 -169.7(4) . . . . ?
N4 Fe1 N5 O5 107.4(3) . . . . ?
N1 Fe1 N5 O5 -55.0(3) . . . . ?
N2 Fe1 N5 O5 -112.8(4) . . . . ?
N3 Fe1 N6 C6 60.6(6) . . . . ?
N5 Fe1 N6 C6 2.1(3) . . . . ?
N4 Fe1 N6 C6 119.6(4) . . . . ?
N1 Fe1 N6 C6 -78.3(4) . . . . ?
N2 Fe1 N6 C6 -154.5(4) . . . . ?
N3 Fe1 N6 O6 -107.7(4) . . . . ?
N5 Fe1 N6 O6 -166.2(4) . . . . ?
N4 Fe1 N6 O6 -48.7(3) . . . . ?
N1 Fe1 N6 O6 113.5(3) . . . . ?
N2 Fe1 N6 O6 37.2(3) . . . . ?
C1 N1 O1 B1 -150.3(4) . . . . ?
Fe1 N1 O1 B1 15.8(5) . . . . ?
C2 N2 O2 B2 -151.5(4) . . . . ?
Fe1 N2 O2 B2 13.9(5) . . . . ?
C3 N3 O3 B1 -154.7(4) . . . . ?
Fe1 N3 O3 B1 15.7(5) . . . . ?
C4 N4 O4 B2 -146.1(4) . . . . ?
Fe1 N4 O4 B2 17.5(5) . . . . ?
C5 N5 O5 B1 -143.2(4) . . . . ?
Fe1 N5 O5 B1 19.0(5) . . . . ?
C6 N6 O6 B2 -156.2(4) . . . . ?
Fe1 N6 O6 B2 12.4(5) . . . . ?
N5 O5 B1 F1 169.0(4) . . . . ?
N5 O5 B1 O3 -71.1(5) . . . . ?
N5 O5 B1 O1 50.6(5) . . . . ?
N3 O3 B1 F1 170.9(4) . . . . ?
N3 O3 B1 O5 51.7(5) . . . . ?
N3 O3 B1 O1 -71.1(5) . . . . ?
N1 O1 B1 F1 171.7(3) . . . . ?
N1 O1 B1 O5 -70.0(5) . . . . ?
N1 O1 B1 O3 53.0(5) . . . . ?
N4 O4 B2 F2 170.6(4) . . . . ?
N4 O4 B2 O6 -71.4(5) . . . . ?
N4 O4 B2 O2 52.1(5) . . . . ?
N6 O6 B2 F2 172.8(4) . . . . ?
N6 O6 B2 O4 54.0(5) . . . . ?
N6 O6 B2 O2 -70.0(5) . . . . ?
N2 O2 B2 F2 171.8(4) . . . . ?
N2 O2 B2 O4 -69.3(5) . . . . ?
N2 O2 B2 O6 55.1(5) . . . . ?
O1 N1 C1 C2 174.3(4) . . . . ?
Fe1 N1 C1 C2 7.5(6) . . . . ?
O1 N1 C1 Br1 -2.5(6) . . . . ?
Fe1 N1 C1 Br1 -169.3(2) . . . . ?
O2 N2 C2 C1 172.9(4) . . . . ?
Fe1 N2 C2 C1 6.5(6) . . . . ?
O2 N2 C2 Br2 -2.7(6) . . . . ?
Fe1 N2 C2 Br2 -169.1(2) . . . . ?
N1 C1 C2 N2 -8.9(6) . . . . ?
Br1 C1 C2 N2 167.9(4) . . . . ?
N1 C1 C2 Br2 166.7(4) . . . . ?
Br1 C1 C2 Br2 -16.5(6) . . . . ?
O3 N3 C3 C4 173.0(3) . . . . ?
Fe1 N3 C3 C4 2.3(5) . . . . ?
O3 N3 C3 C7 -6.7(6) . . . . ?
Fe1 N3 C3 C7 -177.3(3) . . . . ?
O4 N4 C4 C3 173.5(4) . . . . ?
Fe1 N4 C4 C3 9.5(5) . . . . ?
O4 N4 C4 C13 -3.6(6) . . . . ?
Fe1 N4 C4 C13 -167.7(3) . . . . ?
N3 C3 C4 N4 -7.3(5) . . . . ?
C7 C3 C4 N4 172.4(4) . . . . ?
N3 C3 C4 C13 169.8(4) . . . . ?
C7 C3 C4 C13 -10.5(7) . . . . ?
O5 N5 C5 C6 174.4(4) . . . . ?
Fe1 N5 C5 C6 11.5(5) . . . . ?
O5 N5 C5 C19 -2.5(6) . . . . ?
Fe1 N5 C5 C19 -165.3(3) . . . . ?
O6 N6 C6 C5 172.1(4) . . . . ?
Fe1 N6 C6 C5 3.2(5) . . . . ?
O6 N6 C6 C25 -7.0(6) . . . . ?
Fe1 N6 C6 C25 -175.9(3) . . . . ?
N5 C5 C6 N6 -9.1(5) . . . . ?
C19 C5 C6 N6 167.8(4) . . . . ?
N5 C5 C6 C25 170.1(4) . . . . ?
C19 C5 C6 C25 -13.1(7) . . . . ?
N3 C3 C7 C12 143.1(5) . . . . ?
C4 C3 C7 C12 -36.5(7) . . . . ?
N3 C3 C7 C8 -37.8(7) . . . . ?
C4 C3 C7 C8 142.6(5) . . . . ?
C12 C7 C8 C9 0.2(7) . . . . ?
C3 C7 C8 C9 -178.9(5) . . . . ?
C7 C8 C9 C10 -1.1(8) . . . . ?
C8 C9 C10 C11 0.1(8) . . . . ?
C9 C10 C11 C12 1.8(8) . . . . ?
C10 C11 C12 C7 -2.7(8) . . . . ?
C8 C7 C12 C11 1.7(7) . . . . ?
C3 C7 C12 C11 -179.2(4) . . . . ?
N4 C4 C13 C18 -56.1(7) . . . . ?
C3 C4 C13 C18 127.1(5) . . . . ?
N4 C4 C13 C14 124.7(5) . . . . ?
C3 C4 C13 C14 -52.1(6) . . . . ?
C18 C13 C14 C15 2.3(7) . . . . ?
C4 C13 C14 C15 -178.5(4) . . . . ?
C13 C14 C15 C16 -3.0(8) . . . . ?
C14 C15 C16 C17 1.4(8) . . . . ?
C15 C16 C17 C18 0.8(8) . . . . ?
C14 C13 C18 C17 0.0(8) . . . . ?
C4 C13 C18 C17 -179.3(5) . . . . ?
C16 C17 C18 C13 -1.5(8) . . . . ?
N5 C5 C19 C20 -48.3(7) . . . . ?
C6 C5 C19 C20 135.3(5) . . . . ?
N5 C5 C19 C24 131.6(5) . . . . ?
C6 C5 C19 C24 -44.8(7) . . . . ?
C24 C19 C20 C21 -0.1(7) . . . . ?
C5 C19 C20 C21 179.9(4) . . . . ?
C19 C20 C21 C22 -0.2(8) . . . . ?
C20 C21 C22 C23 0.0(8) . . . . ?
C21 C22 C23 C24 0.5(8) . . . . ?
C22 C23 C24 C19 -0.8(8) . . . . ?
C20 C19 C24 C23 0.5(7) . . . . ?
C5 C19 C24 C23 -179.4(4) . . . . ?
N6 C6 C25 C30 -44.3(7) . . . . ?
C5 C6 C25 C30 136.7(5) . . . . ?
N6 C6 C25 C26 140.8(5) . . . . ?
C5 C6 C25 C26 -38.1(6) . . . . ?
C30 C25 C26 C27 -0.9(7) . . . . ?
C6 C25 C26 C27 174.0(5) . . . . ?
C25 C26 C27 C28 -1.0(8) . . . . ?
C26 C27 C28 C29 2.3(9) . . . . ?
C27 C28 C29 C30 -1.8(9) . . . . ?
C28 C29 C30 C25 -0.1(8) . . . . ?
C26 C25 C30 C29 1.4(7) . . . . ?
C6 C25 C30 C29 -173.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.707
_refine_diff_density_min         -1.637
_refine_diff_density_rms         0.160

_publ_section_references         
;
Bruker (2005). APEX2 softwarwe package, Bruker AXS Inc., 5465,
East Cheryl Parkway, Madison, WI 5317.

Sheldrick G.M. (1998). SADABS v.2.01, Bruker/Siemens Area Detector
Absorption Correction Program, Bruker AXS, Madison, Wisconsin, USA.

Sheldrick G.M. (2008). G.M. Sheldrick, Acta Cryst. A64 (2008) 112.
;
_database_code_depnum_ccdc_archive 'CCDC 889585'


data_global
_journal_name_full               Angew.Chem.,Int.Ed.
_journal_coden_cambridge         0179
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Anna V. Vologzhanina'
_publ_contact_author_email       vologzhanina@mail.ru
_publ_author_name                'Anna V. Vologzhanina'

#==
data_sh107

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H40 B4 Br2 F4 Fe2 N12 O12, 3(C6 H6)'
_chemical_formula_sum            'C78 H58 B4 Br2 F4 Fe2 N12 O12'
_chemical_formula_weight         1746.12

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'
B B 0.0013 0.0007 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   28.3891(12)
_cell_length_b                   28.3891(12)
_cell_length_c                   18.8932(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     15226.8(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6511
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      24.23

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7072
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            82003
_diffrn_reflns_av_R_equivalents  0.1452
_diffrn_reflns_av_sigmaI/netI    0.1232
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.29
_diffrn_reflns_theta_max         27.50
_reflns_number_total             8696
_reflns_number_gt                4872
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998)'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0350P)²+1.8000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8696
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1150
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1030
_refine_ls_wR_factor_gt          0.0887
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.007954(13) 0.157884(14) 1.08367(2) 0.01544(10) Uani 1 1 d . . .
Fe1 Fe 0.88896(2) 0.21597(2) 0.93948(3) 0.01653(14) Uani 1 1 d . . .
F1 F 0.83923(8) 0.10346(8) 1.07381(11) 0.0237(6) Uani 1 1 d . . .
F2 F 0.94092(8) 0.32777(8) 0.80630(11) 0.0230(5) Uani 1 1 d . . .
B1 B 0.85489(16) 0.13895(17) 1.0310(3) 0.0202(11) Uani 1 1 d . . .
B2 B 0.92441(17) 0.29217(16) 0.8475(2) 0.0175(10) Uani 1 1 d . . .
O1 O 0.90722(9) 0.13914(9) 1.03570(14) 0.0197(6) Uani 1 1 d . . .
O2 O 0.95079(9) 0.29460(9) 0.91600(14) 0.0193(6) Uani 1 1 d . . .
O3 O 0.83421(9) 0.18397(9) 1.05748(13) 0.0208(6) Uani 1 1 d . . .
O4 O 0.87315(9) 0.29985(9) 0.85891(14) 0.0200(6) Uani 1 1 d . . .
O5 O 0.83888(9) 0.12866(9) 0.95787(14) 0.0195(6) Uani 1 1 d . . .
O6 O 0.93322(9) 0.24691(9) 0.81081(13) 0.0193(6) Uani 1 1 d . . .
N1 N 0.92459(11) 0.17809(11) 1.00223(16) 0.0171(8) Uani 1 1 d . . .
N2 N 0.94110(11) 0.25514(11) 0.95546(17) 0.0165(7) Uani 1 1 d . . .
N3 N 0.84124(11) 0.22014(11) 1.00939(16) 0.0179(8) Uani 1 1 d . . .
N4 N 0.85545(11) 0.26989(11) 0.90946(17) 0.0180(8) Uani 1 1 d . . .
N5 N 0.86056(11) 0.15844(11) 0.91026(17) 0.0178(8) Uani 1 1 d . . .
N6 N 0.91126(11) 0.21024(11) 0.84509(16) 0.0172(8) Uani 1 1 d . . .
C1 C 0.96628(14) 0.19318(14) 1.0211(2) 0.0179(9) Uani 1 1 d . . .
C2 C 0.97709(13) 0.23838(13) 0.9913(2) 0.0161(9) Uani 1 1 d . . .
C3 C 0.80784(14) 0.25169(14) 1.0028(2) 0.0182(9) Uani 1 1 d . . .
C4 C 0.81898(14) 0.28493(14) 0.9455(2) 0.0182(9) Uani 1 1 d . . .
C5 C 0.87031(13) 0.14089(13) 0.8476(2) 0.0165(9) Uani 1 1 d . . .
C6 C 0.89848(14) 0.17387(14) 0.8063(2) 0.0181(9) Uani 1 1 d . . .
C7 C 0.76271(7) 0.25230(10) 1.04275(13) 0.0215(10) Uani 1 1 d G . .
C8 C 0.76101(8) 0.24221(10) 1.11469(13) 0.0286(11) Uani 1 1 d G . .
H8A H 0.7890 0.2342 1.1394 0.034 Uiso 1 1 calc R . .
C9 C 0.71829(10) 0.24393(11) 1.15057(11) 0.0364(12) Uani 1 1 d G . .
H9A H 0.7171 0.2370 1.1997 0.044 Uiso 1 1 calc R . .
C10 C 0.67728(8) 0.25573(10) 1.11449(15) 0.0350(12) Uani 1 1 d G . .
H10A H 0.6481 0.2569 1.1390 0.042 Uiso 1 1 calc R . .
C11 C 0.67899(7) 0.26581(10) 1.04254(15) 0.0287(11) Uani 1 1 d G . .
H11A H 0.6510 0.2739 1.0179 0.034 Uiso 1 1 calc R . .
C12 C 0.72170(9) 0.26410(10) 1.00667(11) 0.0238(10) Uani 1 1 d G . .
H12A H 0.7229 0.2710 0.9575 0.029 Uiso 1 1 calc R . .
C13 C 0.79391(9) 0.32924(8) 0.93128(14) 0.0212(10) Uani 1 1 d G . .
C14 C 0.78216(10) 0.35945(10) 0.98641(11) 0.0292(11) Uani 1 1 d G . .
H14A H 0.7913 0.3521 1.0335 0.035 Uiso 1 1 calc R . .
C15 C 0.75706(11) 0.40048(9) 0.97266(14) 0.0401(13) Uani 1 1 d G . .
H15A H 0.7490 0.4211 1.0103 0.048 Uiso 1 1 calc R . .
C16 C 0.74372(11) 0.41130(8) 0.90376(16) 0.0400(13) Uani 1 1 d G . .
H16A H 0.7266 0.4393 0.8944 0.048 Uiso 1 1 calc R . .
C17 C 0.75547(10) 0.38109(10) 0.84862(12) 0.0343(12) Uani 1 1 d G . .
H17A H 0.7464 0.3885 0.8015 0.041 Uiso 1 1 calc R . .
C18 C 0.78057(10) 0.34006(9) 0.86238(12) 0.0278(10) Uani 1 1 d G . .
H18A H 0.7886 0.3194 0.8247 0.033 Uiso 1 1 calc R . .
C19 C 0.85513(9) 0.09407(7) 0.82214(14) 0.0189(9) Uani 1 1 d G . .
C20 C 0.80828(8) 0.08043(9) 0.82808(14) 0.0257(10) Uani 1 1 d G . .
H20A H 0.7864 0.1001 0.8520 0.031 Uiso 1 1 calc R . .
C21 C 0.79342(7) 0.03797(9) 0.79901(15) 0.0290(11) Uani 1 1 d G . .
H21A H 0.7614 0.0286 0.8031 0.035 Uiso 1 1 calc R . .
C22 C 0.82543(10) 0.00916(7) 0.76401(14) 0.0296(11) Uani 1 1 d G . .
H22A H 0.8153 -0.0199 0.7441 0.036 Uiso 1 1 calc R . .
C23 C 0.87228(9) 0.02280(8) 0.75806(14) 0.0279(11) Uani 1 1 d G . .
H23A H 0.8942 0.0031 0.7341 0.033 Uiso 1 1 calc R . .
C24 C 0.88714(7) 0.06525(9) 0.78713(14) 0.0224(10) Uani 1 1 d G . .
H24A H 0.9192 0.0746 0.7831 0.027 Uiso 1 1 calc R . .
C25 C 0.91048(9) 0.16723(9) 0.73077(10) 0.0176(9) Uani 1 1 d G . .
C26 C 0.95701(8) 0.17155(9) 0.70879(12) 0.0204(9) Uani 1 1 d G . .
H26A H 0.9805 0.1817 0.7413 0.025 Uiso 1 1 calc R . .
C27 C 0.96921(7) 0.16104(10) 0.63932(13) 0.0286(11) Uani 1 1 d G . .
H27A H 1.0010 0.1640 0.6243 0.034 Uiso 1 1 calc R . .
C28 C 0.93489(10) 0.14621(10) 0.59182(10) 0.0290(11) Uani 1 1 d G . .
H28A H 0.9432 0.1390 0.5443 0.035 Uiso 1 1 calc R . .
C29 C 0.88836(9) 0.14188(10) 0.61379(12) 0.0279(11) Uani 1 1 d G . .
H29A H 0.8649 0.1317 0.5813 0.033 Uiso 1 1 calc R . .
C30 C 0.87616(7) 0.15239(10) 0.68327(13) 0.0234(10) Uani 1 1 d G . .
H30A H 0.8444 0.1494 0.6983 0.028 Uiso 1 1 calc R . .
C1S C 0.80150(11) 0.12171(12) 1.35174(12) 0.0415(13) Uani 1 1 d G . .
H1SA H 0.8085 0.1188 1.4007 0.050 Uiso 1 1 calc R . .
C2S C 0.75656(10) 0.11134(11) 1.32705(14) 0.0425(13) Uani 1 1 d G . .
H2SA H 0.7328 0.1013 1.3592 0.051 Uiso 1 1 calc R . .
C3S C 0.74634(8) 0.11558(11) 1.25539(15) 0.0371(12) Uani 1 1 d G . .
H3SA H 0.7156 0.1085 1.2385 0.045 Uiso 1 1 calc R . .
C4S C 0.78106(11) 0.13021(12) 1.20840(12) 0.0382(12) Uani 1 1 d G . .
H4SA H 0.7741 0.1331 1.1594 0.046 Uiso 1 1 calc R . .
C5S C 0.82601(9) 0.14058(11) 1.23308(15) 0.0393(13) Uani 1 1 d G . .
H5SA H 0.8497 0.1506 1.2010 0.047 Uiso 1 1 calc R . .
C6S C 0.83623(8) 0.13634(11) 1.30475(16) 0.0372(12) Uani 1 1 d G . .
H6SA H 0.8669 0.1434 1.3216 0.045 Uiso 1 1 calc R . .
C7S C 0.79753(17) 0.24253(16) 0.7400(3) 0.0366(13) Uani 1 1 d . . .
H7SA H 0.8303 0.2374 0.7335 0.044 Uiso 1 1 calc R . .
C8S C 0.77341(17) 0.27270(16) 0.6955(2) 0.0326(11) Uani 1 1 d . . .
H8SA H 0.7895 0.2882 0.6580 0.039 Uiso 1 1 calc R . .
C9S C 0.72627(17) 0.28022(16) 0.7058(3) 0.0363(12) Uani 1 1 d . . .
H9SA H 0.7097 0.3012 0.6755 0.044 Uiso 1 1 calc R . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 1.949(4) . ?
Fe1 N2 1.876(3) . ?
Fe1 N4 1.890(3) . ?
Fe1 N1 1.893(3) . ?
Fe1 N3 1.896(3) . ?
Fe1 N6 1.899(3) . ?
Fe1 N5 1.903(3) . ?
F1 B1 1.366(5) . ?
F2 B2 1.359(5) . ?
B1 O5 1.484(5) . ?
B1 O1 1.488(5) . ?
B1 O3 1.493(5) . ?
B2 O6 1.482(5) . ?
B2 O4 1.487(5) . ?
B2 O2 1.497(5) . ?
O1 N1 1.366(4) . ?
O2 N2 1.374(4) . ?
O3 N3 1.386(4) . ?
O4 N4 1.374(4) . ?
O5 N5 1.379(4) . ?
O6 N6 1.375(4) . ?
N1 C1 1.308(5) . ?
N2 C2 1.315(5) . ?
N3 C3 1.310(5) . ?
N4 C4 1.311(5) . ?
N5 C5 1.313(5) . ?
N6 C6 1.317(5) . ?
C1 C2 1.435(5) . ?
C2 C2 1.459(7) 6_654 ?
C3 C4 1.470(5) . ?
C3 C7 1.487(4) . ?
C4 C13 1.470(4) . ?
C5 C6 1.458(5) . ?
C5 C19 1.478(4) . ?
C6 C25 1.479(4) . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8A 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9A 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10A 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14A 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15A 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16A 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20A 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21A 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22A 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C26 H26A 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27A 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28A 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S H1SA 0.9500 . ?
C2S C3S 1.3900 . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S C8S 1.382(6) . ?
C7S C9S 1.386(7) 13_656 ?
C7S H7SA 0.9500 . ?
C8S C9S 1.369(6) . ?
C8S H8SA 0.9500 . ?
C9S C7S 1.386(7) 13_656 ?
C9S H9SA 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N4 88.01(13) . . ?
N2 Fe1 N1 79.30(14) . . ?
N4 Fe1 N1 156.50(14) . . ?
N2 Fe1 N3 114.51(14) . . ?
N4 Fe1 N3 78.39(14) . . ?
N1 Fe1 N3 88.91(14) . . ?
N2 Fe1 N6 86.50(14) . . ?
N4 Fe1 N6 87.45(14) . . ?
N1 Fe1 N6 111.17(13) . . ?
N3 Fe1 N6 153.86(14) . . ?
N2 Fe1 N5 152.84(14) . . ?
N4 Fe1 N5 113.26(13) . . ?
N1 Fe1 N5 85.45(14) . . ?
N3 Fe1 N5 87.30(14) . . ?
N6 Fe1 N5 78.19(14) . . ?
F1 B1 O5 107.8(3) . . ?
F1 B1 O1 107.0(3) . . ?
O5 B1 O1 111.2(3) . . ?
F1 B1 O3 107.8(3) . . ?
O5 B1 O3 111.1(3) . . ?
O1 B1 O3 111.7(3) . . ?
F2 B2 O6 108.6(3) . . ?
F2 B2 O4 108.1(3) . . ?
O6 B2 O4 111.1(3) . . ?
F2 B2 O2 106.8(3) . . ?
O6 B2 O2 111.1(3) . . ?
O4 B2 O2 111.0(3) . . ?
N1 O1 B1 109.6(3) . . ?
N2 O2 B2 109.4(3) . . ?
N3 O3 B1 111.0(3) . . ?
N4 O4 B2 111.6(3) . . ?
N5 O5 B1 110.5(3) . . ?
N6 O6 B2 111.1(3) . . ?
C1 N1 O1 117.7(3) . . ?
C1 N1 Fe1 117.9(3) . . ?
O1 N1 Fe1 123.8(2) . . ?
C2 N2 O2 114.8(3) . . ?
C2 N2 Fe1 118.8(3) . . ?
O2 N2 Fe1 123.7(2) . . ?
C3 N3 O3 117.7(3) . . ?
C3 N3 Fe1 119.6(3) . . ?
O3 N3 Fe1 120.9(2) . . ?
C4 N4 O4 116.6(3) . . ?
C4 N4 Fe1 120.4(3) . . ?
O4 N4 Fe1 121.7(2) . . ?
C5 N5 O5 116.7(3) . . ?
C5 N5 Fe1 119.8(3) . . ?
O5 N5 Fe1 121.7(2) . . ?
C6 N6 O6 117.1(3) . . ?
C6 N6 Fe1 119.9(3) . . ?
O6 N6 Fe1 121.9(2) . . ?
N1 C1 C2 112.3(3) . . ?
N1 C1 Br1 123.1(3) . . ?
C2 C1 Br1 124.6(3) . . ?
N2 C2 C1 111.1(3) . . ?
N2 C2 C2 122.0(4) . 6_654 ?
C1 C2 C2 126.5(4) . 6_654 ?
N3 C3 C4 110.7(3) . . ?
N3 C3 C7 125.6(3) . . ?
C4 C3 C7 123.5(3) . . ?
N4 C4 C3 110.1(3) . . ?
N4 C4 C13 124.5(3) . . ?
C3 C4 C13 125.4(3) . . ?
N5 C5 C6 110.8(3) . . ?
N5 C5 C19 125.0(3) . . ?
C6 C5 C19 124.3(3) . . ?
N6 C6 C5 110.9(3) . . ?
N6 C6 C25 125.0(3) . . ?
C5 C6 C25 124.1(3) . . ?
C8 C7 C12 120.0 . . ?
C8 C7 C3 121.6(2) . . ?
C12 C7 C3 118.4(2) . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C7 C12 H12A 120.0 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 C4 120.5(2) . . ?
C18 C13 C4 119.5(2) . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C13 C18 H18A 120.0 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 C5 120.2(2) . . ?
C24 C19 C5 119.6(2) . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C19 C24 H24A 120.0 . . ?
C26 C25 C30 120.0 . . ?
C26 C25 C6 119.7(2) . . ?
C30 C25 C6 120.0(2) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C25 C30 H30A 120.0 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S H1SA 120.0 . . ?
C6S C1S H1SA 120.0 . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C4S C5S C6S 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
C6S C5S H5SA 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6SA 120.0 . . ?
C1S C6S H6SA 120.0 . . ?
C8S C7S C9S 119.8(4) . 13_656 ?
C8S C7S H7SA 120.1 . . ?
C9S C7S H7SA 120.1 13_656 . ?
C9S C8S C7S 119.7(4) . . ?
C9S C8S H8SA 120.2 . . ?
C7S C8S H8SA 120.2 . . ?
C8S C9S C7S 120.6(4) . 13_656 ?
C8S C9S H9SA 119.7 . . ?
C7S C9S H9SA 119.7 13_656 . ?

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
F1 B1 O1 N1 -171.2(3) . . . . ?
O5 B1 O1 N1 71.2(4) . . . . ?
O3 B1 O1 N1 -53.5(4) . . . . ?
F2 B2 O2 N2 -170.5(3) . . . . ?
O6 B2 O2 N2 -52.2(4) . . . . ?
O4 B2 O2 N2 71.9(4) . . . . ?
F1 B1 O3 N3 -168.8(3) . . . . ?
O5 B1 O3 N3 -50.9(4) . . . . ?
O1 B1 O3 N3 74.0(4) . . . . ?
F2 B2 O4 N4 -169.9(3) . . . . ?
O6 B2 O4 N4 71.0(4) . . . . ?
O2 B2 O4 N4 -53.1(4) . . . . ?
F1 B1 O5 N5 -169.2(3) . . . . ?
O1 B1 O5 N5 -52.2(4) . . . . ?
O3 B1 O5 N5 72.9(4) . . . . ?
F2 B2 O6 N6 -171.3(3) . . . . ?
O4 B2 O6 N6 -52.5(4) . . . . ?
O2 B2 O6 N6 71.6(4) . . . . ?
B1 O1 N1 C1 156.4(3) . . . . ?
B1 O1 N1 Fe1 -15.1(4) . . . . ?
N2 Fe1 N1 C1 -5.0(3) . . . . ?
N4 Fe1 N1 C1 -63.5(5) . . . . ?
N3 Fe1 N1 C1 -120.2(3) . . . . ?
N6 Fe1 N1 C1 76.9(3) . . . . ?
N5 Fe1 N1 C1 152.4(3) . . . . ?
N2 Fe1 N1 O1 166.5(3) . . . . ?
N4 Fe1 N1 O1 108.0(4) . . . . ?
N3 Fe1 N1 O1 51.3(3) . . . . ?
N6 Fe1 N1 O1 -111.5(3) . . . . ?
N5 Fe1 N1 O1 -36.1(3) . . . . ?
B2 O2 N2 C2 142.4(3) . . . . ?
B2 O2 N2 Fe1 -18.4(4) . . . . ?
N4 Fe1 N2 C2 167.7(3) . . . . ?
N1 Fe1 N2 C2 7.6(3) . . . . ?
N3 Fe1 N2 C2 91.4(3) . . . . ?
N6 Fe1 N2 C2 -104.8(3) . . . . ?
N5 Fe1 N2 C2 -49.4(5) . . . . ?
N4 Fe1 N2 O2 -32.2(3) . . . . ?
N1 Fe1 N2 O2 167.6(3) . . . . ?
N3 Fe1 N2 O2 -108.5(3) . . . . ?
N6 Fe1 N2 O2 55.3(3) . . . . ?
N5 Fe1 N2 O2 110.7(3) . . . . ?
B1 O3 N3 C3 144.3(3) . . . . ?
B1 O3 N3 Fe1 -20.2(4) . . . . ?
N2 Fe1 N3 C3 88.3(3) . . . . ?
N4 Fe1 N3 C3 5.9(3) . . . . ?
N1 Fe1 N3 C3 166.0(3) . . . . ?
N6 Fe1 N3 C3 -52.6(5) . . . . ?
N5 Fe1 N3 C3 -108.5(3) . . . . ?
N2 Fe1 N3 O3 -107.5(3) . . . . ?
N4 Fe1 N3 O3 170.2(3) . . . . ?
N1 Fe1 N3 O3 -29.8(3) . . . . ?
N6 Fe1 N3 O3 111.6(3) . . . . ?
N5 Fe1 N3 O3 55.7(3) . . . . ?
B2 O4 N4 C4 151.6(3) . . . . ?
B2 O4 N4 Fe1 -15.7(4) . . . . ?
N2 Fe1 N4 C4 -115.0(3) . . . . ?
N1 Fe1 N4 C4 -58.1(5) . . . . ?
N3 Fe1 N4 C4 0.5(3) . . . . ?
N6 Fe1 N4 C4 158.4(3) . . . . ?
N5 Fe1 N4 C4 82.4(3) . . . . ?
N2 Fe1 N4 O4 51.8(3) . . . . ?
N1 Fe1 N4 O4 108.8(4) . . . . ?
N3 Fe1 N4 O4 167.3(3) . . . . ?
N6 Fe1 N4 O4 -34.8(3) . . . . ?
N5 Fe1 N4 O4 -110.7(3) . . . . ?
B1 O5 N5 C5 145.8(3) . . . . ?
B1 O5 N5 Fe1 -19.1(4) . . . . ?
N2 Fe1 N5 C5 -52.9(5) . . . . ?
N4 Fe1 N5 C5 86.2(3) . . . . ?
N1 Fe1 N5 C5 -108.6(3) . . . . ?
N3 Fe1 N5 C5 162.3(3) . . . . ?
N6 Fe1 N5 C5 4.2(3) . . . . ?
N2 Fe1 N5 O5 111.5(3) . . . . ?
N4 Fe1 N5 O5 -109.4(3) . . . . ?
N1 Fe1 N5 O5 55.8(3) . . . . ?
N3 Fe1 N5 O5 -33.3(3) . . . . ?
N6 Fe1 N5 O5 168.6(3) . . . . ?
B2 O6 N6 C6 151.5(3) . . . . ?
B2 O6 N6 Fe1 -16.4(4) . . . . ?
N2 Fe1 N6 C6 157.9(3) . . . . ?
N4 Fe1 N6 C6 -113.9(3) . . . . ?
N1 Fe1 N6 C6 80.8(3) . . . . ?
N3 Fe1 N6 C6 -57.2(5) . . . . ?
N5 Fe1 N6 C6 0.5(3) . . . . ?
N2 Fe1 N6 O6 -34.5(3) . . . . ?
N4 Fe1 N6 O6 53.6(3) . . . . ?
N1 Fe1 N6 O6 -111.6(3) . . . . ?
N3 Fe1 N6 O6 110.4(4) . . . . ?
N5 Fe1 N6 O6 168.0(3) . . . . ?
O1 N1 C1 C2 -170.0(3) . . . . ?
Fe1 N1 C1 C2 2.0(4) . . . . ?
O1 N1 C1 Br1 9.3(5) . . . . ?
Fe1 N1 C1 Br1 -178.66(18) . . . . ?
O2 N2 C2 C1 -170.2(3) . . . . ?
Fe1 N2 C2 C1 -8.4(4) . . . . ?
O2 N2 C2 C2 2.8(5) . . . 6_654 ?
Fe1 N2 C2 C2 164.6(3) . . . 6_654 ?
N1 C1 C2 N2 3.9(5) . . . . ?
Br1 C1 C2 N2 -175.4(3) . . . . ?
N1 C1 C2 C2 -168.7(3) . . . 6_654 ?
Br1 C1 C2 C2 11.9(5) . . . 6_654 ?
O3 N3 C3 C4 -175.0(3) . . . . ?
Fe1 N3 C3 C4 -10.3(4) . . . . ?
O3 N3 C3 C7 0.2(5) . . . . ?
Fe1 N3 C3 C7 165.0(3) . . . . ?
O4 N4 C4 C3 -173.2(3) . . . . ?
Fe1 N4 C4 C3 -5.8(4) . . . . ?
O4 N4 C4 C13 5.4(5) . . . . ?
Fe1 N4 C4 C13 172.8(3) . . . . ?
N3 C3 C4 N4 9.8(5) . . . . ?
C7 C3 C4 N4 -165.6(3) . . . . ?
N3 C3 C4 C13 -168.8(3) . . . . ?
C7 C3 C4 C13 15.8(6) . . . . ?
O5 N5 C5 C6 -172.5(3) . . . . ?
Fe1 N5 C5 C6 -7.4(4) . . . . ?
O5 N5 C5 C19 7.3(5) . . . . ?
Fe1 N5 C5 C19 172.4(3) . . . . ?
O6 N6 C6 C5 -172.4(3) . . . . ?
Fe1 N6 C6 C5 -4.3(4) . . . . ?
O6 N6 C6 C25 7.0(5) . . . . ?
Fe1 N6 C6 C25 175.2(3) . . . . ?
N5 C5 C6 N6 7.1(5) . . . . ?
C19 C5 C6 N6 -172.7(3) . . . . ?
N5 C5 C6 C25 -172.4(3) . . . . ?
C19 C5 C6 C25 7.8(6) . . . . ?
N3 C3 C7 C8 42.0(5) . . . . ?
C4 C3 C7 C8 -143.4(3) . . . . ?
N3 C3 C7 C12 -139.1(3) . . . . ?
C4 C3 C7 C12 35.5(4) . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
C3 C7 C8 C9 178.9(3) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
C3 C7 C12 C11 -178.9(3) . . . . ?
N4 C4 C13 C14 -133.9(3) . . . . ?
C3 C4 C13 C14 44.5(5) . . . . ?
N4 C4 C13 C18 48.2(5) . . . . ?
C3 C4 C13 C18 -133.4(3) . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C4 C13 C14 C15 -177.8(3) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C4 C13 C18 C17 177.8(3) . . . . ?
N5 C5 C19 C20 49.8(4) . . . . ?
C6 C5 C19 C20 -130.5(3) . . . . ?
N5 C5 C19 C24 -135.3(3) . . . . ?
C6 C5 C19 C24 44.4(4) . . . . ?
C24 C19 C20 C21 0.0 . . . . ?
C5 C19 C20 C21 174.9(3) . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C19 0.0 . . . . ?
C20 C19 C24 C23 0.0 . . . . ?
C5 C19 C24 C23 -174.9(3) . . . . ?
N6 C6 C25 C26 50.9(4) . . . . ?
C5 C6 C25 C26 -129.7(3) . . . . ?
N6 C6 C25 C30 -135.2(3) . . . . ?
C5 C6 C25 C30 44.2(4) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C6 C25 C26 C27 174.0(3) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C6 C25 C30 C29 -174.0(3) . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C9S C7S C8S C9S 0.6(7) 13_656 . . . ?
C7S C8S C9S C7S -0.6(8) . . . 13_656 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.052
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.102

_publ_section_references         
;
Bruker (2005). APEX2 softwarwe package, Bruker AXS Inc., 5465,
East Cheryl Parkway, Madison, WI 5317.

Sheldrick G.M. (2008). G.M. Sheldrick, Acta Cryst. A64 (2008) 112.
;
_database_code_depnum_ccdc_archive 'CCDC 889586'


data_global
_journal_name_full               Angew.Chem.,Int.Ed.
_journal_coden_cambridge         0179
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Anna V. Vologzhanina'
_publ_contact_author_email       vologzhanina@mail.ru
_publ_author_name                'Anna V. Vologzhanina'

#==



data_sh233

_vrf_PLAT026_sh233               
;
PROBLEM:Ratio Observed / Unique Reflections too Low
RESPONSE: The reason is related to very weak reflection ability of the
single crystal samples which were obtained in a form of needles.
Therefore significant part of the reflections included in the
refinement procedure are very weak ones which are
measured with lower precision than the strong ones.
;
_vrf_PLAT201_sh233               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s)
RESPONSE: Atoms of a disordered phenyl group were refined in isotropic
appoximation.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C70 H60 B4 F4 Fe2 N14 O12, 5(C6 H6)'
_chemical_formula_sum            'C100 H90 B4 F4 Fe2 N14 O12'
_chemical_formula_weight         1910.80

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'
B B 0.0013 0.0007 '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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.040(7)
_cell_length_b                   19.399(12)
_cell_length_c                   23.44(2)
_cell_angle_alpha                107.911(13)
_cell_angle_beta                 96.646(13)
_cell_angle_gamma                105.862(9)
_cell_volume                     4891(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    439
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      24.22

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1984
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex 2 CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            41467
_diffrn_reflns_av_R_equivalents  0.1406
_diffrn_reflns_av_sigmaI/netI    0.4383
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         25.00
_reflns_number_total             17181
_reflns_number_gt                4953
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 (Bruker, 2005)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 2008)'

_refine_special_details          
;
The C-C distances at the C38s and N-C distancies at the n13 atoms were
fixed at 1.49 and 1.42 %A, respectively. Thermal ellipsoids of a number
of atoms were restricted so that their Uij components approximate to
isotropic behavior in order to escape these atoms from becoming
'non-positive-definite'.

Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0600P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17181
_refine_ls_number_parameters     914
_refine_ls_number_restraints     543
_refine_ls_R_factor_all          0.2956
_refine_ls_R_factor_gt           0.1184
_refine_ls_wR_factor_ref         0.2886
_refine_ls_wR_factor_gt          0.2462
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.004

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 0.37470(15) 0.84942(10) 0.72424(7) 0.0259(3) Uani 1 1 d U . .
Fe2 Fe 0.37298(15) 0.56074(10) 0.83271(7) 0.0259(3) Uani 1 1 d U . .
F1 F 0.6902(5) 0.9007(3) 0.8584(3) 0.0307(17) Uani 1 1 d U . .
F2 F 0.0542(6) 0.7976(4) 0.5923(3) 0.0361(18) Uani 1 1 d U . .
F3 F 0.5461(5) 0.4014(3) 0.7452(3) 0.0312(17) Uani 1 1 d U . .
F4 F 0.2022(6) 0.7211(4) 0.9193(3) 0.0330(17) Uani 1 1 d U . .
O1 O 0.5445(7) 0.9485(4) 0.8358(3) 0.030(2) Uani 1 1 d U . .
O2 O 0.1333(7) 0.8454(4) 0.6956(4) 0.034(2) Uani 1 1 d U . .
O3 O 0.6236(7) 0.8752(4) 0.7551(3) 0.030(2) Uani 1 1 d U . .
O4 O 0.2517(7) 0.8681(5) 0.6211(3) 0.035(2) Uani 1 1 d . . .
O5 O 0.5048(7) 0.8121(4) 0.8141(3) 0.031(2) Uani 1 1 d U . .
O6 O 0.1775(7) 0.7408(4) 0.6247(3) 0.033(2) Uani 1 1 d U . .
O7 O 0.3282(7) 0.7036(4) 0.8547(3) 0.030(2) Uani 1 1 d U . .
O8 O 0.4603(7) 0.4859(4) 0.7280(4) 0.030(2) Uani 1 1 d U . .
O9 O 0.1617(7) 0.5968(4) 0.8512(3) 0.033(2) Uani 1 1 d U . .
O10 O 0.3871(7) 0.4096(4) 0.7904(3) 0.028(2) Uani 1 1 d U . .
O11 O 0.3270(7) 0.6566(4) 0.9404(3) 0.032(2) Uani 1 1 d . . .
O12 O 0.5800(7) 0.5118(4) 0.8286(3) 0.032(2) Uani 1 1 d U . .
N1 N 0.4340(8) 0.9315(5) 0.8029(4) 0.026(2) Uani 1 1 d U . .
N2 N 0.2411(8) 0.8724(5) 0.7397(4) 0.024(2) Uani 1 1 d U A .
N3 N 0.5253(8) 0.8666(5) 0.7113(4) 0.026(2) Uani 1 1 d U . .
N4 N 0.3638(8) 0.8791(5) 0.6552(4) 0.023(2) Uani 1 1 d U . .
N5 N 0.4046(8) 0.7882(5) 0.7661(4) 0.024(2) Uani 1 1 d U . .
N6 N 0.2704(8) 0.7481(5) 0.6705(4) 0.030(3) Uani 1 1 d U . .
N7 N 0.3768(8) 0.6511(5) 0.8205(4) 0.030(3) Uani 1 1 d U . .
N8 N 0.4115(7) 0.5429(5) 0.7531(4) 0.020(2) Uani 1 1 d U . .
N9 N 0.2125(8) 0.5416(5) 0.8299(4) 0.029(2) Uani 1 1 d U . .
N10 N 0.3173(8) 0.4523(5) 0.8096(4) 0.020(2) Uani 1 1 d U . .
N11 N 0.3983(8) 0.6160(5) 0.9195(4) 0.025(2) Uani 1 1 d U . .
N12 N 0.5236(8) 0.5568(5) 0.8623(4) 0.027(2) Uani 1 1 d U . .
N13 N 0.1843(8) 0.6134(5) 0.6600(4) 0.023(2) Uani 1 1 d DU . .
N14 N 0.4645(8) 0.5999(5) 0.6766(4) 0.027(2) Uani 1 1 d U . .
B1 B 0.5906(13) 0.8881(8) 0.8187(7) 0.032(4) Uani 1 1 d U . .
B2 B 0.1589(13) 0.8121(8) 0.6319(7) 0.030(4) Uani 1 1 d U . .
B3 B 0.4855(13) 0.4493(8) 0.7686(7) 0.037(4) Uani 1 1 d . . .
B4 B 0.2592(12) 0.6733(9) 0.8925(7) 0.040(4) Uani 1 1 d . . .
C1 C 0.3594(10) 0.9559(6) 0.8309(5) 0.026(3) Uani 1 1 d U A .
C2 C 0.2383(10) 0.9233(7) 0.7913(5) 0.032(3) Uani 1 1 d . . .
C3 C 0.5595(10) 0.8924(6) 0.6675(5) 0.028(3) Uani 1 1 d U . .
C4 C 0.4499(10) 0.8884(6) 0.6278(5) 0.023(3) Uani 1 1 d U . .
C5 C 0.3569(10) 0.7142(7) 0.7453(5) 0.026(3) Uani 1 1 d U . .
C6 C 0.2652(10) 0.6927(7) 0.6892(5) 0.027(3) Uani 1 1 d U . .
C7 C 0.3888(10) 0.6588(6) 0.7673(5) 0.025(3) Uani 1 1 d U . .
C8 C 0.4239(10) 0.5950(6) 0.7296(5) 0.023(3) Uani 1 1 d U . .
C9 C 0.1397(10) 0.4707(7) 0.8154(5) 0.030(3) Uani 1 1 d U . .
C10 C 0.2050(10) 0.4175(6) 0.8002(5) 0.025(3) Uani 1 1 d U . .
C11 C 0.4943(10) 0.6262(6) 0.9551(5) 0.022(3) Uani 1 1 d U . .
C12 C 0.5716(10) 0.5892(6) 0.9237(5) 0.024(3) Uani 1 1 d U . .
C13 C 0.3882(7) 1.0071(4) 0.8964(3) 0.029(3) Uani 1 1 d GU . .
C14 C 0.3291(7) 0.9832(4) 0.9380(4) 0.044(4) Uani 1 1 d GU A .
H14A H 0.2678 0.9351 0.9243 0.053 Uiso 1 1 calc R . .
C15 C 0.3595(7) 1.0297(5) 0.9996(3) 0.057(4) Uani 1 1 d GU A .
H15A H 0.3191 1.0133 1.0281 0.069 Uiso 1 1 calc R . .
C16 C 0.4491(8) 1.1001(5) 1.0197(3) 0.049(4) Uani 1 1 d GU A .
H16A H 0.4699 1.1319 1.0618 0.058 Uiso 1 1 calc R . .
C17 C 0.5082(7) 1.1240(4) 0.9781(4) 0.047(4) Uani 1 1 d GU A .
H17A H 0.5694 1.1721 0.9918 0.057 Uiso 1 1 calc R . .
C18 C 0.4778(7) 1.0775(4) 0.9164(3) 0.043(4) Uani 1 1 d GU A .
H18A H 0.5182 1.0939 0.8880 0.052 Uiso 1 1 calc R . .
C25 C 0.6781(5) 0.9199(4) 0.6580(3) 0.024(3) Uani 1 1 d GU . .
C26 C 0.7591(7) 0.8827(4) 0.6657(3) 0.026(3) Uani 1 1 d GU . .
H26A H 0.7391 0.8413 0.6803 0.031 Uiso 1 1 calc R . .
C27 C 0.8695(6) 0.9061(4) 0.6521(4) 0.040(3) Uani 1 1 d GU . .
H27A H 0.9249 0.8806 0.6574 0.048 Uiso 1 1 calc R . .
C28 C 0.8989(5) 0.9666(5) 0.6308(4) 0.046(4) Uani 1 1 d GU . .
H28A H 0.9743 0.9826 0.6214 0.055 Uiso 1 1 calc R . .
C29 C 0.8178(7) 1.0039(4) 0.6231(3) 0.039(3) Uani 1 1 d GU . .
H29A H 0.8378 1.0453 0.6085 0.047 Uiso 1 1 calc R . .
C30 C 0.7074(6) 0.9805(4) 0.6367(3) 0.027(3) Uani 1 1 d GU . .
H30A H 0.6520 1.0060 0.6314 0.032 Uiso 1 1 calc R . .
C31 C 0.4435(7) 0.8915(4) 0.5645(2) 0.025(3) Uani 1 1 d GU . .
C32 C 0.5057(6) 0.8545(4) 0.5263(3) 0.033(3) Uani 1 1 d G . .
H32A H 0.5525 0.8285 0.5407 0.040 Uiso 1 1 calc R . .
C33 C 0.4996(6) 0.8557(4) 0.4671(3) 0.038(3) Uani 1 1 d GU . .
H33A H 0.5421 0.8304 0.4410 0.046 Uiso 1 1 calc R . .
C34 C 0.4312(7) 0.8938(5) 0.4460(2) 0.037(3) Uani 1 1 d GU . .
H34A H 0.4270 0.8945 0.4055 0.044 Uiso 1 1 calc R . .
C35 C 0.3690(6) 0.9308(4) 0.4842(3) 0.039(4) Uani 1 1 d G . .
H35A H 0.3222 0.9568 0.4698 0.047 Uiso 1 1 calc R . .
C36 C 0.3751(6) 0.9297(4) 0.5434(3) 0.034(3) Uani 1 1 d GU . .
H36A H 0.3326 0.9549 0.5695 0.040 Uiso 1 1 calc R . .
C37 C 0.1384(12) 0.5875(7) 0.5955(5) 0.044(4) Uani 1 1 d DU . .
H37A H 0.2000 0.6124 0.5770 0.053 Uiso 1 1 d R . .
H37B H 0.0647 0.5988 0.5854 0.053 Uiso 1 1 d R . .
C38 C 0.1092(12) 0.4989(7) 0.5690(6) 0.049(4) Uani 1 1 d U . .
H38A H 0.1857 0.4910 0.5795 0.059 Uiso 1 1 d R . .
H38B H 0.0789 0.4732 0.5240 0.059 Uiso 1 1 d R . .
C39 C 0.0278(13) 0.4625(8) 0.6019(6) 0.057(4) Uani 1 1 d U . .
H39A H 0.0109 0.4063 0.5858 0.068 Uiso 1 1 calc R . .
H39B H -0.0478 0.4729 0.5957 0.068 Uiso 1 1 calc R . .
C40 C 0.0886(13) 0.4967(8) 0.6729(6) 0.054(4) Uani 1 1 d U . .
H40A H 0.0354 0.4731 0.6958 0.064 Uiso 1 1 calc R . .
H40B H 0.1632 0.4850 0.6791 0.064 Uiso 1 1 calc R . .
C41 C 0.1144(10) 0.5825(6) 0.6964(5) 0.035(3) Uani 1 1 d DU . .
H41A H 0.0395 0.5944 0.6937 0.042 Uiso 1 1 calc R . .
H41B H 0.1573 0.6051 0.7400 0.042 Uiso 1 1 calc R . .
C42 C 0.0137(5) 0.4470(4) 0.8207(3) 0.024(3) Uani 1 1 d GU . .
C43 C -0.0625(7) 0.4807(4) 0.7998(3) 0.029(3) Uani 1 1 d GU . .
H43A H -0.0333 0.5204 0.7843 0.035 Uiso 1 1 calc R . .
C44 C -0.1815(6) 0.4564(4) 0.8016(3) 0.034(3) Uani 1 1 d GU . .
H44A H -0.2336 0.4794 0.7872 0.041 Uiso 1 1 calc R . .
C45 C -0.2242(5) 0.3983(4) 0.8242(3) 0.033(3) Uani 1 1 d GU . .
H45A H -0.3055 0.3816 0.8254 0.039 Uiso 1 1 calc R . .
C46 C -0.1480(7) 0.3646(4) 0.8452(3) 0.031(3) Uani 1 1 d G . .
H46A H -0.1772 0.3249 0.8607 0.038 Uiso 1 1 calc R . .
C47 C -0.0291(6) 0.3889(4) 0.8434(3) 0.032(3) Uani 1 1 d GU . .
H47A H 0.0230 0.3659 0.8577 0.038 Uiso 1 1 calc R . .
C48 C 0.1492(7) 0.3329(3) 0.7690(4) 0.031(3) Uani 1 1 d GU . .
C49 C 0.0458(7) 0.3022(4) 0.7237(4) 0.053(4) Uani 1 1 d GU . .
H49A H 0.0096 0.3351 0.7123 0.064 Uiso 1 1 calc R . .
C50 C -0.0045(6) 0.2232(5) 0.6951(3) 0.053(4) Uani 1 1 d GU . .
H50A H -0.0751 0.2021 0.6641 0.063 Uiso 1 1 calc R . .
C51 C 0.0485(7) 0.1749(3) 0.7119(4) 0.056(4) Uani 1 1 d GU . .
H51A H 0.0141 0.1209 0.6923 0.067 Uiso 1 1 calc R . .
C52 C 0.1519(7) 0.2057(4) 0.7572(4) 0.052(4) Uani 1 1 d GU . .
H52A H 0.1881 0.1727 0.7687 0.062 Uiso 1 1 calc R . .
C53 C 0.2022(6) 0.2847(5) 0.7858(3) 0.039(3) Uani 1 1 d GU . .
H53A H 0.2728 0.3057 0.8168 0.046 Uiso 1 1 calc R . .
C54 C 0.5334(7) 0.6785(4) 1.0190(3) 0.023(3) Uani 1 1 d GU . .
C55 C 0.4541(5) 0.6779(4) 1.0576(3) 0.038(4) Uani 1 1 d G . .
H55A H 0.3767 0.6415 1.0432 0.046 Uiso 1 1 calc R . .
C56 C 0.4882(6) 0.7306(5) 1.1174(3) 0.038(3) Uani 1 1 d GU . .
H56A H 0.4340 0.7302 1.1438 0.046 Uiso 1 1 calc R . .
C57 C 0.6014(7) 0.7839(4) 1.1385(3) 0.049(4) Uani 1 1 d GU . .
H57A H 0.6247 0.8199 1.1793 0.058 Uiso 1 1 calc R . .
C58 C 0.6807(5) 0.7845(4) 1.0998(4) 0.042(4) Uani 1 1 d GU . .
H58A H 0.7581 0.8209 1.1142 0.050 Uiso 1 1 calc R . .
C59 C 0.6466(6) 0.7318(4) 1.0401(3) 0.038(3) Uani 1 1 d GU . .
H59A H 0.7008 0.7322 1.0137 0.045 Uiso 1 1 calc R . .
C60 C 0.6699(6) 0.5724(4) 0.9544(3) 0.028(3) Uani 1 1 d GU . .
C61 C 0.7702(7) 0.5750(5) 0.9300(3) 0.036(3) Uani 1 1 d GU . .
H61A H 0.7765 0.5898 0.8951 0.043 Uiso 1 1 calc R . .
C62 C 0.8613(6) 0.5560(5) 0.9566(4) 0.045(4) Uani 1 1 d GU . .
H62A H 0.9299 0.5578 0.9400 0.054 Uiso 1 1 calc R . .
C63 C 0.8520(7) 0.5345(5) 1.0077(4) 0.049(4) Uani 1 1 d GU . .
H63A H 0.9143 0.5215 1.0259 0.059 Uiso 1 1 calc R . .
C64 C 0.7517(8) 0.5319(4) 1.0320(3) 0.036(3) Uani 1 1 d GU . .
H64A H 0.7454 0.5171 1.0669 0.043 Uiso 1 1 calc R . .
C65 C 0.6607(6) 0.5509(4) 1.0054(3) 0.033(3) Uani 1 1 d G . .
H65A H 0.5921 0.5491 1.0221 0.039 Uiso 1 1 calc R . .
C66 C 0.5503(11) 0.6674(7) 0.6765(5) 0.035(3) Uani 1 1 d U . .
H66A H 0.6297 0.6619 0.6823 0.042 Uiso 1 1 calc R . .
H66B H 0.5509 0.7120 0.7115 0.042 Uiso 1 1 calc R . .
C67 C 0.5262(13) 0.6821(8) 0.6190(6) 0.056(4) Uani 1 1 d U . .
H67A H 0.5889 0.7280 0.6199 0.067 Uiso 1 1 calc R . .
H67B H 0.4493 0.6913 0.6139 0.067 Uiso 1 1 calc R . .
C68 C 0.5232(13) 0.6097(8) 0.5645(6) 0.055(4) Uani 1 1 d U . .
H68A H 0.5079 0.6174 0.5249 0.066 Uiso 1 1 calc R . .
H68B H 0.5998 0.6002 0.5696 0.066 Uiso 1 1 calc R . .
C69 C 0.4245(12) 0.5425(8) 0.5657(6) 0.051(4) Uani 1 1 d U . .
H69A H 0.4174 0.4960 0.5307 0.061 Uiso 1 1 calc R . .
H69B H 0.3487 0.5530 0.5610 0.061 Uiso 1 1 calc R . .
C70 C 0.4473(12) 0.5276(7) 0.6257(5) 0.042(4) Uani 1 1 d U . .
H70A H 0.3790 0.4862 0.6269 0.050 Uiso 1 1 calc R . .
H70B H 0.5187 0.5119 0.6292 0.050 Uiso 1 1 calc R . .
C19A C 0.137(2) 0.9421(16) 0.8115(14) 0.005(13) Uiso 0.30 1 d PG A 1
C20A C 0.144(2) 1.0187(14) 0.8331(13) 0.044(7) Uiso 0.30 1 d PG A 1
H20A H 0.2157 1.0576 0.8379 0.053 Uiso 0.30 1 calc PR A 1
C21A C 0.045(3) 1.0384(13) 0.8475(14) 0.044(7) Uiso 0.30 1 d PG A 1
H21A H 0.0496 1.0907 0.8623 0.053 Uiso 0.30 1 calc PR A 1
C22A C -0.061(2) 0.9814(18) 0.8405(15) 0.044(7) Uiso 0.30 1 d PG A 1
H22A H -0.1279 0.9948 0.8504 0.053 Uiso 0.30 1 calc PR A 1
C23A C -0.067(2) 0.9048(16) 0.8190(15) 0.040(14) Uiso 0.30 1 d PG A 1
H23A H -0.1394 0.8659 0.8142 0.049 Uiso 0.30 1 calc PR A 1
C24A C 0.031(3) 0.8851(12) 0.8045(15) 0.044(7) Uiso 0.30 1 d PG A 1
H24A H 0.0266 0.8328 0.7898 0.053 Uiso 0.30 1 calc PR A 1
C19B C 0.1370(11) 0.9488(8) 0.8028(6) 0.029(8) Uiso 0.70 1 d PG A 2
C20B C 0.1232(11) 1.0137(7) 0.7936(6) 0.036(5) Uiso 0.70 1 d PG A 2
H20B H 0.1811 1.0437 0.7788 0.044 Uiso 0.70 1 calc PR A 2
C21B C 0.0245(12) 1.0347(6) 0.8060(6) 0.050(6) Uiso 0.70 1 d PG A 2
H21B H 0.0151 1.0791 0.7997 0.060 Uiso 0.70 1 calc PR A 2
C22B C -0.0603(10) 0.9908(8) 0.8275(6) 0.043(6) Uiso 0.70 1 d PG A 2
H22B H -0.1277 1.0052 0.8360 0.052 Uiso 0.70 1 calc PR A 2
C23B C -0.0465(12) 0.9259(8) 0.8367(7) 0.045(6) Uiso 0.70 1 d PG A 2
H23B H -0.1045 0.8959 0.8514 0.054 Uiso 0.70 1 calc PR A 2
C24B C 0.0521(14) 0.9049(7) 0.8243(7) 0.050(6) Uiso 0.70 1 d PG A 2
H24B H 0.0616 0.8606 0.8306 0.060 Uiso 0.70 1 calc PR A 2
C1S C 0.4251(6) 0.8379(5) 1.2672(4) 0.061(4) Uiso 1 1 d G . .
H1SA H 0.3421 0.8190 1.2511 0.073 Uiso 1 1 calc R . .
C2S C 0.4802(8) 0.7932(4) 1.2881(4) 0.052(4) Uiso 1 1 d G . .
H2SA H 0.4349 0.7438 1.2863 0.063 Uiso 1 1 calc R . .
C3S C 0.6016(8) 0.8209(5) 1.3118(4) 0.070(5) Uiso 1 1 d G . .
H3SA H 0.6392 0.7903 1.3261 0.085 Uiso 1 1 calc R . .
C4S C 0.6679(6) 0.8933(5) 1.3146(4) 0.062(4) Uiso 1 1 d G . .
H4SA H 0.7508 0.9122 1.3307 0.074 Uiso 1 1 calc R . .
C5S C 0.6128(8) 0.9380(4) 1.2937(4) 0.050(4) Uiso 1 1 d G . .
H5SA H 0.6581 0.9874 1.2955 0.060 Uiso 1 1 calc R . .
C6S C 0.4914(8) 0.9103(5) 1.2700(4) 0.051(4) Uiso 1 1 d G . .
H6SA H 0.4537 0.9408 1.2557 0.062 Uiso 1 1 calc R . .
C7S C 0.8112(7) 0.2718(5) 0.5792(5) 0.064(5) Uiso 1 1 d G . .
H7SA H 0.8610 0.2414 0.5794 0.077 Uiso 1 1 calc R . .
C8S C 0.7693(8) 0.3004(5) 0.6312(4) 0.057(4) Uiso 1 1 d G . .
H8SA H 0.7903 0.2895 0.6670 0.069 Uiso 1 1 calc R . .
C9S C 0.6965(8) 0.3450(5) 0.6309(4) 0.064(5) Uiso 1 1 d G . .
H9SA H 0.6678 0.3646 0.6665 0.077 Uiso 1 1 calc R . .
C10S C 0.6657(8) 0.3610(5) 0.5785(5) 0.070(5) Uiso 1 1 d G . .
H10A H 0.6160 0.3915 0.5783 0.084 Uiso 1 1 calc R . .
C11S C 0.7077(8) 0.3324(5) 0.5265(4) 0.059(4) Uiso 1 1 d G . .
H11A H 0.6866 0.3433 0.4907 0.071 Uiso 1 1 calc R . .
C12S C 0.7804(8) 0.2878(5) 0.5268(4) 0.056(4) Uiso 1 1 d G . .
H12A H 0.8091 0.2682 0.4912 0.068 Uiso 1 1 calc R . .
C13S C 0.1413(7) 0.2879(6) 0.5287(4) 0.079(5) Uiso 1 1 d G . .
H13A H 0.0666 0.2805 0.5050 0.095 Uiso 1 1 calc R . .
C14S C 0.2338(9) 0.2788(5) 0.5000(3) 0.073(5) Uiso 1 1 d G . .
H14B H 0.2223 0.2651 0.4567 0.087 Uiso 1 1 calc R . .
C15S C 0.3431(8) 0.2897(5) 0.5346(4) 0.073(5) Uiso 1 1 d G . .
H15B H 0.4063 0.2835 0.5150 0.087 Uiso 1 1 calc R . .
C16S C 0.3599(7) 0.3097(5) 0.5980(4) 0.053(4) Uiso 1 1 d G . .
H16B H 0.4346 0.3172 0.6217 0.064 Uiso 1 1 calc R . .
C17S C 0.2674(8) 0.3189(5) 0.6267(3) 0.053(4) Uiso 1 1 d G . .
H17B H 0.2789 0.3325 0.6701 0.063 Uiso 1 1 calc R . .
C18S C 0.1581(7) 0.3080(5) 0.5921(5) 0.059(4) Uiso 1 1 d G . .
H18B H 0.0949 0.3142 0.6117 0.071 Uiso 1 1 calc R . .
C19S C -0.1100(12) 0.7058(6) 0.6887(6) 0.022(6) Uiso 0.50 1 d PG . .
H19A H -0.0711 0.7564 0.6906 0.027 Uiso 0.50 1 calc PR . .
C20S C -0.1320(12) 0.6924(6) 0.7420(5) 0.022(6) Uiso 0.50 1 d PG . .
H20C H -0.1082 0.7339 0.7802 0.026 Uiso 0.50 1 calc PR . .
C21S C -0.1890(12) 0.6184(7) 0.7392(5) 0.024(6) Uiso 0.50 1 d PG . .
H21C H -0.2040 0.6092 0.7756 0.028 Uiso 0.50 1 calc PR . .
C22S C -0.2239(11) 0.5578(6) 0.6833(6) 0.013(5) Uiso 0.50 1 d PG . .
H22C H -0.2628 0.5072 0.6815 0.015 Uiso 0.50 1 calc PR . .
C23S C -0.2019(12) 0.5712(7) 0.6301(5) 0.022(6) Uiso 0.50 1 d PG . .
H23C H -0.2257 0.5297 0.5919 0.026 Uiso 0.50 1 calc PR . .
C24S C -0.1449(13) 0.6452(8) 0.6328(5) 0.040(7) Uiso 0.50 1 d PG . .
H24C H -0.1299 0.6544 0.5965 0.048 Uiso 0.50 1 calc PR . .
C25S C -0.2388(10) 0.1562(7) 0.8702(6) 0.029(2) Uiso 0.50 1 d PG . .
H25A H -0.3163 0.1205 0.8524 0.034 Uiso 0.50 1 calc PR . .
C26S C -0.2133(11) 0.2081(8) 0.9299(6) 0.029(2) Uiso 0.50 1 d PG . .
H26B H -0.2734 0.2079 0.9529 0.034 Uiso 0.50 1 calc PR . .
C27S C -0.0999(13) 0.2602(7) 0.9561(5) 0.029(2) Uiso 0.50 1 d PG . .
H27B H -0.0825 0.2957 0.9969 0.034 Uiso 0.50 1 calc PR . .
C28S C -0.0120(10) 0.2604(7) 0.9225(6) 0.029(2) Uiso 0.50 1 d PG . .
H28B H 0.0655 0.2961 0.9403 0.034 Uiso 0.50 1 calc PR . .
C29S C -0.0375(11) 0.2085(8) 0.8628(6) 0.029(2) Uiso 0.50 1 d PG . .
H29B H 0.0226 0.2087 0.8398 0.034 Uiso 0.50 1 calc PR . .
C30S C -0.1509(13) 0.1564(7) 0.8366(5) 0.029(2) Uiso 0.50 1 d PG . .
H30B H -0.1683 0.1209 0.7958 0.034 Uiso 0.50 1 calc PR . .
C31S C 1.0109(14) 0.8933(9) 0.9972(7) 0.074(10) Uiso 0.50 1 d PG . .
H31A H 1.0723 0.9354 1.0271 0.089 Uiso 0.50 1 calc PR . .
C32S C 0.8942(17) 0.8922(9) 0.9926(7) 0.061(9) Uiso 0.50 1 d PG . .
H32B H 0.8758 0.9334 1.0193 0.074 Uiso 0.50 1 calc PR . .
C33S C 0.8044(12) 0.8307(10) 0.9487(8) 0.042(7) Uiso 0.50 1 d PG . .
H33B H 0.7246 0.8298 0.9456 0.050 Uiso 0.50 1 calc PR . .
C34S C 0.8312(13) 0.7704(8) 0.9095(7) 0.057(9) Uiso 0.50 1 d PG . .
H34B H 0.7698 0.7283 0.8796 0.068 Uiso 0.50 1 calc PR . .
C35S C 0.9479(14) 0.7715(8) 0.9142(7) 0.027(6) Uiso 0.50 1 d PG . .
H35B H 0.9663 0.7303 0.8874 0.033 Uiso 0.50 1 calc PR . .
C36S C 1.0378(11) 0.8330(10) 0.9580(8) 0.051(8) Uiso 0.50 1 d PG . .
H36B H 1.1175 0.8339 0.9611 0.061 Uiso 0.50 1 calc PR . .
C37S C 1.1147(13) 1.0201(7) 0.5278(6) 0.061(4) Uiso 1 1 d D . .
H37C H 1.1960 1.0341 0.5478 0.073 Uiso 1 1 d R . .
C38S C 1.0462(12) 0.9432(8) 0.5024(7) 0.070(5) Uiso 1 1 d D . .
H38C H 1.0796 0.9039 0.5035 0.084 Uiso 1 1 d R . .
C39S C 0.9282(12) 0.9262(10) 0.4755(7) 0.069(5) Uiso 1 1 d D . .
H39C H 0.8789 0.8734 0.4578 0.083 Uiso 1 1 d R . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N2 1.829(9) . ?
Fe1 N3 1.831(9) . ?
Fe1 N5 1.836(9) . ?
Fe1 N4 1.880(9) . ?
Fe1 N1 1.927(9) . ?
Fe1 N6 1.947(10) . ?
Fe2 N7 1.850(10) . ?
Fe2 N9 1.855(10) . ?
Fe2 N12 1.896(10) . ?
Fe2 N10 1.901(9) . ?
Fe2 N8 1.925(9) . ?
Fe2 N11 1.928(9) . ?
F1 B1 1.345(15) . ?
F2 B2 1.381(15) . ?
F3 B3 1.358(15) . ?
F4 B4 1.347(15) . ?
O1 N1 1.356(11) . ?
O1 B1 1.401(15) . ?
O2 N2 1.419(11) . ?
O2 B2 1.536(15) . ?
O3 N3 1.408(11) . ?
O3 B1 1.551(15) . ?
O4 N4 1.412(11) . ?
O4 B2 1.436(15) . ?
O5 N5 1.413(11) . ?
O5 B1 1.515(15) . ?
O6 N6 1.402(11) . ?
O6 B2 1.423(15) . ?
O7 N7 1.399(11) . ?
O7 B4 1.430(17) . ?
O8 B3 1.402(17) . ?
O8 N8 1.397(11) . ?
O9 N9 1.368(11) . ?
O9 B4 1.556(15) . ?
O10 N10 1.354(10) . ?
O10 B3 1.464(16) . ?
O11 N11 1.351(11) . ?
O11 B4 1.479(17) . ?
O12 N12 1.367(11) . ?
O12 B3 1.604(15) . ?
N1 C1 1.281(13) . ?
N2 C2 1.317(13) . ?
N3 C3 1.332(13) . ?
N4 C4 1.281(12) . ?
N5 C5 1.297(13) . ?
N6 C6 1.268(13) . ?
N7 C7 1.319(13) . ?
N8 C8 1.275(12) . ?
N9 C9 1.327(13) . ?
N10 C10 1.294(13) . ?
N11 C11 1.273(13) . ?
N12 C12 1.363(13) . ?
N13 C41 1.415(9) . ?
N13 C6 1.472(14) . ?
N13 C37 1.425(9) . ?
N14 C8 1.406(13) . ?
N14 C66 1.430(13) . ?
N14 C70 1.480(14) . ?
C1 C2 1.486(15) . ?
C1 C13 1.487(12) . ?
C2 C19B 1.459(15) . ?
C2 C19A 1.46(2) . ?
C3 C25 1.450(12) . ?
C3 C4 1.493(15) . ?
C4 C31 1.499(12) . ?
C5 C7 1.446(15) . ?
C5 C6 1.483(15) . ?
C7 C8 1.481(15) . ?
C9 C10 1.447(15) . ?
C9 C42 1.492(12) . ?
C10 C48 1.490(12) . ?
C11 C54 1.462(12) . ?
C11 C12 1.455(14) . ?
C12 C60 1.476(13) . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14A 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15A 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16A 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C26 H26A 0.9500 . ?
C27 C28 1.3900 . ?
C27 H27A 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28A 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9500 . ?
C33 C34 1.3900 . ?
C33 H33A 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C38 1.559(16) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9899 . ?
C38 C39 1.478(16) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9899 . ?
C39 C40 1.587(18) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.513(16) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.3900 . ?
C42 C47 1.3900 . ?
C43 C44 1.3900 . ?
C43 H43A 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44A 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45A 0.9500 . ?
C46 C47 1.3900 . ?
C46 H46A 0.9500 . ?
C47 H47A 0.9500 . ?
C48 C49 1.3900 . ?
C48 C53 1.3900 . ?
C49 C50 1.3900 . ?
C49 H49A 0.9500 . ?
C50 C51 1.3900 . ?
C50 H50A 0.9500 . ?
C51 C52 1.3900 . ?
C51 H51A 0.9500 . ?
C52 C53 1.3900 . ?
C52 H52A 0.9500 . ?
C53 H53A 0.9500 . ?
C54 C55 1.3900 . ?
C54 C59 1.3900 . ?
C55 C56 1.3900 . ?
C55 H55A 0.9500 . ?
C56 C57 1.3900 . ?
C56 H56A 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57A 0.9500 . ?
C58 C59 1.3900 . ?
C58 H58A 0.9500 . ?
C59 H59A 0.9500 . ?
C60 C61 1.3900 . ?
C60 C65 1.3900 . ?
C61 C62 1.3900 . ?
C61 H61A 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62A 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63A 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64A 0.9500 . ?
C65 H65A 0.9500 . ?
C66 C67 1.474(16) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.570(17) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.516(16) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C70 1.529(16) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C19A C20A 1.3900 . ?
C19A C24A 1.3900 . ?
C20A C21A 1.3900 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.3900 . ?
C21A H21A 0.9500 . ?
C22A C23A 1.3900 . ?
C22A H22A 0.9500 . ?
C23A C24A 1.3900 . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
C19B C20B 1.3900 . ?
C19B C24B 1.3900 . ?
C20B C21B 1.3900 . ?
C20B H20B 0.9500 . ?
C21B C22B 1.3900 . ?
C21B H21B 0.9500 . ?
C22B C23B 1.3900 . ?
C22B H22B 0.9500 . ?
C23B C24B 1.3900 . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S H1SA 0.9500 . ?
C2S C3S 1.3900 . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S C8S 1.3900 . ?
C7S C12S 1.3900 . ?
C7S H7SA 0.9500 . ?
C8S C9S 1.3900 . ?
C8S H8SA 0.9500 . ?
C9S C10S 1.3900 . ?
C9S H9SA 0.9500 . ?
C10S C11S 1.3900 . ?
C10S H10A 0.9500 . ?
C11S C12S 1.3900 . ?
C11S H11A 0.9500 . ?
C12S H12A 0.9500 . ?
C13S C14S 1.3900 . ?
C13S C18S 1.3900 . ?
C13S H13A 0.9500 . ?
C14S C15S 1.3900 . ?
C14S H14B 0.9500 . ?
C15S C16S 1.3900 . ?
C15S H15B 0.9500 . ?
C16S C17S 1.3900 . ?
C16S H16B 0.9500 . ?
C17S C18S 1.3900 . ?
C17S H17B 0.9500 . ?
C18S H18B 0.9500 . ?
C19S C20S 1.3900 . ?
C19S C24S 1.3900 . ?
C19S H19A 0.9500 . ?
C20S C21S 1.3900 . ?
C20S H20C 0.9500 . ?
C21S C22S 1.3900 . ?
C21S H21C 0.9500 . ?
C22S C23S 1.3900 . ?
C22S H22C 0.9500 . ?
C23S C24S 1.3900 . ?
C23S H23C 0.9500 . ?
C24S H24C 0.9500 . ?
C25S C26S 1.3900 . ?
C25S C30S 1.3900 . ?
C25S H25A 0.9500 . ?
C26S C27S 1.3900 . ?
C26S H26B 0.9500 . ?
C27S C28S 1.3900 . ?
C27S H27B 0.9500 . ?
C28S C29S 1.3900 . ?
C28S H28B 0.9500 . ?
C29S C30S 1.3900 . ?
C29S H29B 0.9500 . ?
C30S H30B 0.9500 . ?
C31S C32S 1.3900 . ?
C31S C36S 1.3900 . ?
C31S H31A 0.9500 . ?
C32S C33S 1.3900 . ?
C32S H32B 0.9500 . ?
C33S C34S 1.3900 . ?
C33S H33B 0.9500 . ?
C34S C35S 1.3900 . ?
C34S H34B 0.9500 . ?
C35S C36S 1.3900 . ?
C35S H35B 0.9500 . ?
C36S H36B 0.9500 . ?
C37S C39S 1.301(17) 2_776 ?
C37S C38S 1.387(5) . ?
C37S H37C 0.9600 . ?
C38S C39S 1.390(5) . ?
C38S H38C 0.9600 . ?
C39S C37S 1.301(17) 2_776 ?
C39S H39C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Fe1 N3 157.0(4) . . ?
N2 Fe1 N5 110.0(4) . . ?
N3 Fe1 N5 88.1(4) . . ?
N2 Fe1 N4 89.8(4) . . ?
N3 Fe1 N4 77.8(4) . . ?
N5 Fe1 N4 154.0(4) . . ?
N2 Fe1 N1 78.1(4) . . ?
N3 Fe1 N1 89.8(4) . . ?
N5 Fe1 N1 85.4(4) . . ?
N4 Fe1 N1 116.0(4) . . ?
N2 Fe1 N6 87.0(4) . . ?
N3 Fe1 N6 111.3(4) . . ?
N5 Fe1 N6 77.7(4) . . ?
N4 Fe1 N6 87.1(4) . . ?
N1 Fe1 N6 152.2(4) . . ?
N7 Fe2 N9 87.5(4) . . ?
N7 Fe2 N12 114.2(4) . . ?
N9 Fe2 N12 153.0(4) . . ?
N7 Fe2 N10 152.8(4) . . ?
N9 Fe2 N10 78.5(4) . . ?
N12 Fe2 N10 86.8(4) . . ?
N7 Fe2 N8 78.1(4) . . ?
N9 Fe2 N8 113.3(4) . . ?
N12 Fe2 N8 87.8(4) . . ?
N10 Fe2 N8 86.1(4) . . ?
N7 Fe2 N11 87.7(4) . . ?
N9 Fe2 N11 87.0(4) . . ?
N12 Fe2 N11 78.6(4) . . ?
N10 Fe2 N11 114.5(4) . . ?
N8 Fe2 N11 154.3(4) . . ?
N1 O1 B1 113.2(9) . . ?
N2 O2 B2 107.7(8) . . ?
N3 O3 B1 109.4(8) . . ?
N4 O4 B2 111.9(9) . . ?
N5 O5 B1 110.7(8) . . ?
N6 O6 B2 112.0(9) . . ?
N7 O7 B4 111.7(9) . . ?
B3 O8 N8 112.9(9) . . ?
N9 O9 B4 109.6(9) . . ?
N10 O10 B3 112.7(9) . . ?
N11 O11 B4 114.2(9) . . ?
N12 O12 B3 108.2(8) . . ?
C1 N1 O1 118.2(9) . . ?
C1 N1 Fe1 118.3(8) . . ?
O1 N1 Fe1 120.9(7) . . ?
C2 N2 O2 111.8(9) . . ?
C2 N2 Fe1 123.3(8) . . ?
O2 N2 Fe1 124.5(7) . . ?
C3 N3 O3 111.1(9) . . ?
C3 N3 Fe1 122.7(8) . . ?
O3 N3 Fe1 123.9(7) . . ?
C4 N4 O4 116.3(9) . . ?
C4 N4 Fe1 120.9(8) . . ?
O4 N4 Fe1 119.9(6) . . ?
C5 N5 O5 110.8(9) . . ?
C5 N5 Fe1 123.5(8) . . ?
O5 N5 Fe1 123.2(7) . . ?
C6 N6 O6 119.2(9) . . ?
C6 N6 Fe1 117.4(8) . . ?
O6 N6 Fe1 119.9(7) . . ?
C7 N7 O7 112.0(9) . . ?
C7 N7 Fe2 120.8(8) . . ?
O7 N7 Fe2 123.5(7) . . ?
C8 N8 O8 115.9(9) . . ?
C8 N8 Fe2 119.8(8) . . ?
O8 N8 Fe2 121.6(6) . . ?
C9 N9 O9 113.8(9) . . ?
C9 N9 Fe2 120.8(8) . . ?
O9 N9 Fe2 124.6(7) . . ?
C10 N10 O10 118.2(9) . . ?
C10 N10 Fe2 118.9(8) . . ?
O10 N10 Fe2 121.5(6) . . ?
C11 N11 O11 119.4(9) . . ?
C11 N11 Fe2 119.4(8) . . ?
O11 N11 Fe2 119.8(7) . . ?
O12 N12 C12 115.2(9) . . ?
O12 N12 Fe2 124.7(7) . . ?
C12 N12 Fe2 118.9(8) . . ?
C41 N13 C6 117.2(8) . . ?
C41 N13 C37 118.8(10) . . ?
C6 N13 C37 116.8(9) . . ?
C8 N14 C66 122.5(10) . . ?
C8 N14 C70 118.0(9) . . ?
C66 N14 C70 116.8(9) . . ?
F1 B1 O1 112.2(11) . . ?
F1 B1 O5 106.9(10) . . ?
O1 B1 O5 113.0(11) . . ?
F1 B1 O3 105.9(10) . . ?
O1 B1 O3 112.3(10) . . ?
O5 B1 O3 106.1(10) . . ?
F2 B2 O6 108.0(11) . . ?
F2 B2 O4 109.0(10) . . ?
O6 B2 O4 115.4(11) . . ?
F2 B2 O2 103.1(10) . . ?
O6 B2 O2 110.0(10) . . ?
O4 B2 O2 110.6(10) . . ?
F3 B3 O8 110.6(12) . . ?
F3 B3 O10 109.9(11) . . ?
O8 B3 O10 117.8(11) . . ?
F3 B3 O12 102.2(10) . . ?
O8 B3 O12 108.7(10) . . ?
O10 B3 O12 106.4(10) . . ?
F4 B4 O7 110.4(12) . . ?
F4 B4 O11 109.2(12) . . ?
O7 B4 O11 114.6(10) . . ?
F4 B4 O9 106.3(10) . . ?
O7 B4 O9 108.9(11) . . ?
O11 B4 O9 107.1(11) . . ?
N1 C1 C2 111.9(10) . . ?
N1 C1 C13 124.4(10) . . ?
C2 C1 C13 123.6(10) . . ?
N2 C2 C1 107.6(10) . . ?
N2 C2 C19B 124.7(11) . . ?
C1 C2 C19B 127.2(11) . . ?
N2 C2 C19A 128.8(15) . . ?
C1 C2 C19A 123.4(15) . . ?
C19B C2 C19A 10.8(15) . . ?
N3 C3 C25 128.8(10) . . ?
N3 C3 C4 106.6(10) . . ?
C25 C3 C4 124.5(10) . . ?
N4 C4 C3 109.8(10) . . ?
N4 C4 C31 126.3(10) . . ?
C3 C4 C31 123.8(9) . . ?
N5 C5 C7 128.9(11) . . ?
N5 C5 C6 107.6(10) . . ?
C7 C5 C6 123.4(11) . . ?
N6 C6 C5 112.6(10) . . ?
N6 C6 N13 127.1(11) . . ?
C5 C6 N13 120.2(10) . . ?
N7 C7 C5 125.6(11) . . ?
N7 C7 C8 109.5(10) . . ?
C5 C7 C8 124.4(10) . . ?
N8 C8 N14 130.8(11) . . ?
N8 C8 C7 110.4(10) . . ?
N14 C8 C7 118.9(10) . . ?
N9 C9 C10 109.4(10) . . ?
N9 C9 C42 127.2(10) . . ?
C10 C9 C42 123.0(10) . . ?
N10 C10 C9 112.1(10) . . ?
N10 C10 C48 123.1(10) . . ?
C9 C10 C48 124.3(10) . . ?
N11 C11 C54 124.3(10) . . ?
N11 C11 C12 113.4(10) . . ?
C54 C11 C12 121.7(10) . . ?
N12 C12 C60 123.9(10) . . ?
N12 C12 C11 109.6(10) . . ?
C60 C12 C11 124.9(9) . . ?
C14 C13 C18 120.0 . . ?
C14 C13 C1 120.0(7) . . ?
C18 C13 C1 119.9(7) . . ?
C15 C14 C13 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C13 C18 H18A 120.0 . . ?
C26 C25 C30 120.0 . . ?
C26 C25 C3 120.5(7) . . ?
C30 C25 C3 119.4(7) . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C29 C28 C27 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C25 C30 H30A 120.0 . . ?
C32 C31 C36 120.0 . . ?
C32 C31 C4 119.0(6) . . ?
C36 C31 C4 121.0(6) . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C34 C33 H33A 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C31 C36 H36A 120.0 . . ?
N13 C37 C38 108.1(10) . . ?
N13 C37 H37A 108.1 . . ?
C38 C37 H37A 110.0 . . ?
N13 C37 H37B 112.7 . . ?
C38 C37 H37B 107.8 . . ?
H37A C37 H37B 110.1 . . ?
C39 C38 C37 109.9(11) . . ?
C39 C38 H38A 107.2 . . ?
C37 C38 H38A 104.3 . . ?
C39 C38 H38B 110.2 . . ?
C37 C38 H38B 116.8 . . ?
H38A C38 H38B 107.8 . . ?
C38 C39 C40 108.5(11) . . ?
C38 C39 H39A 110.0 . . ?
C40 C39 H39A 110.0 . . ?
C38 C39 H39B 110.0 . . ?
C40 C39 H39B 110.0 . . ?
H39A C39 H39B 108.4 . . ?
C41 C40 C39 109.2(11) . . ?
C41 C40 H40A 109.8 . . ?
C39 C40 H40A 109.8 . . ?
C41 C40 H40B 109.8 . . ?
C39 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
N13 C41 C40 108.1(10) . . ?
N13 C41 H41A 110.1 . . ?
C40 C41 H41A 110.1 . . ?
N13 C41 H41B 110.1 . . ?
C40 C41 H41B 110.1 . . ?
H41A C41 H41B 108.4 . . ?
C43 C42 C47 120.0 . . ?
C43 C42 C9 119.4(7) . . ?
C47 C42 C9 120.5(7) . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46A 120.0 . . ?
C47 C46 H46A 120.0 . . ?
C46 C47 C42 120.0 . . ?
C46 C47 H47A 120.0 . . ?
C42 C47 H47A 120.0 . . ?
C49 C48 C53 120.0 . . ?
C49 C48 C10 121.0(7) . . ?
C53 C48 C10 119.0(7) . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49A 120.0 . . ?
C50 C49 H49A 120.0 . . ?
C51 C50 C49 120.0 . . ?
C51 C50 H50A 120.0 . . ?
C49 C50 H50A 120.0 . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51A 120.0 . . ?
C52 C51 H51A 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52A 120.0 . . ?
C51 C52 H52A 120.0 . . ?
C52 C53 C48 120.0 . . ?
C52 C53 H53A 120.0 . . ?
C48 C53 H53A 120.0 . . ?
C55 C54 C59 120.0 . . ?
C55 C54 C11 119.6(7) . . ?
C59 C54 C11 120.3(6) . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55A 120.0 . . ?
C56 C55 H55A 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56A 120.0 . . ?
C55 C56 H56A 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57A 120.0 . . ?
C56 C57 H57A 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58A 120.0 . . ?
C59 C58 H58A 120.0 . . ?
C58 C59 C54 120.0 . . ?
C58 C59 H59A 120.0 . . ?
C54 C59 H59A 120.0 . . ?
C61 C60 C65 120.0 . . ?
C61 C60 C12 119.3(7) . . ?
C65 C60 C12 120.6(7) . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61A 120.0 . . ?
C62 C61 H61A 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62A 120.0 . . ?
C61 C62 H62A 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63A 120.0 . . ?
C64 C63 H63A 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64A 120.0 . . ?
C63 C64 H64A 120.0 . . ?
C64 C65 C60 120.0 . . ?
C64 C65 H65A 120.0 . . ?
C60 C65 H65A 120.0 . . ?
N14 C66 C67 112.4(11) . . ?
N14 C66 H66A 109.1 . . ?
C67 C66 H66A 109.1 . . ?
N14 C66 H66B 109.1 . . ?
C67 C66 H66B 109.1 . . ?
H66A C66 H66B 107.9 . . ?
C66 C67 C68 107.7(11) . . ?
C66 C67 H67A 110.2 . . ?
C68 C67 H67A 110.2 . . ?
C66 C67 H67B 110.2 . . ?
C68 C67 H67B 110.2 . . ?
H67A C67 H67B 108.5 . . ?
C69 C68 C67 106.9(11) . . ?
C69 C68 H68A 110.3 . . ?
C67 C68 H68A 110.3 . . ?
C69 C68 H68B 110.3 . . ?
C67 C68 H68B 110.3 . . ?
H68A C68 H68B 108.6 . . ?
C68 C69 C70 111.6(12) . . ?
C68 C69 H69A 109.3 . . ?
C70 C69 H69A 109.3 . . ?
C68 C69 H69B 109.3 . . ?
C70 C69 H69B 109.3 . . ?
H69A C69 H69B 108.0 . . ?
N14 C70 C69 107.2(10) . . ?
N14 C70 H70A 110.3 . . ?
C69 C70 H70A 110.3 . . ?
N14 C70 H70B 110.3 . . ?
C69 C70 H70B 110.3 . . ?
H70A C70 H70B 108.5 . . ?
C20A C19A C24A 120.0 . . ?
C20A C19A C2 118.4(19) . . ?
C24A C19A C2 121.3(19) . . ?
C19A C20A C21A 120.00(6) . . ?
C19A C20A H20A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C22A C23A C24A 120.00(6) . . ?
C22A C23A H23A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C23A C24A C19A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C19A C24A H24A 120.0 . . ?
C20B C19B C24B 120.0 . . ?
C20B C19B C2 123.3(10) . . ?
C24B C19B C2 116.6(10) . . ?
C19B C20B C21B 120.0 . . ?
C19B C20B H20B 120.0 . . ?
C21B C20B H20B 120.0 . . ?
C22B C21B C20B 120.0 . . ?
C22B C21B H21B 120.0 . . ?
C20B C21B H21B 120.0 . . ?
C21B C22B C23B 120.0 . . ?
C21B C22B H22B 120.0 . . ?
C23B C22B H22B 120.0 . . ?
C22B C23B C24B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C23B C24B C19B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C19B C24B H24B 120.0 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S H1SA 120.0 . . ?
C6S C1S H1SA 120.0 . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C3S C4S C5S 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5SA 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6SA 120.0 . . ?
C1S C6S H6SA 120.0 . . ?
C8S C7S C12S 120.0 . . ?
C8S C7S H7SA 120.0 . . ?
C12S C7S H7SA 120.0 . . ?
C7S C8S C9S 120.0 . . ?
C7S C8S H8SA 120.0 . . ?
C9S C8S H8SA 120.0 . . ?
C8S C9S C10S 120.0 . . ?
C8S C9S H9SA 120.0 . . ?
C10S C9S H9SA 120.0 . . ?
C11S C10S C9S 120.0 . . ?
C11S C10S H10A 120.0 . . ?
C9S C10S H10A 120.0 . . ?
C10S C11S C12S 120.0 . . ?
C10S C11S H11A 120.0 . . ?
C12S C11S H11A 120.0 . . ?
C11S C12S C7S 120.0 . . ?
C11S C12S H12A 120.0 . . ?
C7S C12S H12A 120.0 . . ?
C14S C13S C18S 120.0 . . ?
C14S C13S H13A 120.0 . . ?
C18S C13S H13A 120.0 . . ?
C15S C14S C13S 120.0 . . ?
C15S C14S H14B 120.0 . . ?
C13S C14S H14B 120.0 . . ?
C14S C15S C16S 120.0 . . ?
C14S C15S H15B 120.0 . . ?
C16S C15S H15B 120.0 . . ?
C17S C16S C15S 120.0 . . ?
C17S C16S H16B 120.0 . . ?
C15S C16S H16B 120.0 . . ?
C18S C17S C16S 120.0 . . ?
C18S C17S H17B 120.0 . . ?
C16S C17S H17B 120.0 . . ?
C17S C18S C13S 120.0 . . ?
C17S C18S H18B 120.0 . . ?
C13S C18S H18B 120.0 . . ?
C20S C19S C24S 120.0 . . ?
C20S C19S H19A 120.0 . . ?
C24S C19S H19A 120.0 . . ?
C21S C20S C19S 120.0 . . ?
C21S C20S H20C 120.0 . . ?
C19S C20S H20C 120.0 . . ?
C22S C21S C20S 120.0 . . ?
C22S C21S H21C 120.0 . . ?
C20S C21S H21C 120.0 . . ?
C21S C22S C23S 120.0 . . ?
C21S C22S H22C 120.0 . . ?
C23S C22S H22C 120.0 . . ?
C24S C23S C22S 120.0 . . ?
C24S C23S H23C 120.0 . . ?
C22S C23S H23C 120.0 . . ?
C23S C24S C19S 120.0 . . ?
C23S C24S H24C 120.0 . . ?
C19S C24S H24C 120.0 . . ?
C26S C25S C30S 120.0 . . ?
C26S C25S H25A 120.0 . . ?
C30S C25S H25A 120.0 . . ?
C27S C26S C25S 120.0 . . ?
C27S C26S H26B 120.0 . . ?
C25S C26S H26B 120.0 . . ?
C26S C27S C28S 120.0 . . ?
C26S C27S H27B 120.0 . . ?
C28S C27S H27B 120.0 . . ?
C29S C28S C27S 120.0 . . ?
C29S C28S H28B 120.0 . . ?
C27S C28S H28B 120.0 . . ?
C30S C29S C28S 120.0 . . ?
C30S C29S H29B 120.0 . . ?
C28S C29S H29B 120.0 . . ?
C29S C30S C25S 120.0 . . ?
C29S C30S H30B 120.0 . . ?
C25S C30S H30B 120.0 . . ?
C32S C31S C36S 120.0 . . ?
C32S C31S H31A 120.0 . . ?
C36S C31S H31A 120.0 . . ?
C33S C32S C31S 120.0 . . ?
C33S C32S H32B 120.0 . . ?
C31S C32S H32B 120.0 . . ?
C32S C33S C34S 120.0 . . ?
C32S C33S H33B 120.0 . . ?
C34S C33S H33B 120.0 . . ?
C35S C34S C33S 120.0 . . ?
C35S C34S H34B 120.0 . . ?
C33S C34S H34B 120.0 . . ?
C34S C35S C36S 120.0 . . ?
C34S C35S H35B 120.0 . . ?
C36S C35S H35B 120.0 . . ?
C35S C36S C31S 120.0 . . ?
C35S C36S H36B 120.0 . . ?
C31S C36S H36B 120.0 . . ?
C39S C37S C38S 121.5(14) 2_776 . ?
C39S C37S H37C 118.9 2_776 . ?
C38S C37S H37C 119.5 . . ?
C37S C38S C39S 117.1(14) . . ?
C37S C38S H38C 120.9 . . ?
C39S C38S H38C 122.0 . . ?
C37S C39S C38S 121.3(15) 2_776 . ?
C37S C39S H39C 120.1 2_776 . ?
C38S C39S H39C 118.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 O1 N1 C1 141.1(11) . . . . ?
B1 O1 N1 Fe1 -20.4(11) . . . . ?
N2 Fe1 N1 C1 7.8(9) . . . . ?
N3 Fe1 N1 C1 168.0(9) . . . . ?
N5 Fe1 N1 C1 -103.8(9) . . . . ?
N4 Fe1 N1 C1 91.7(9) . . . . ?
N6 Fe1 N1 C1 -51.4(14) . . . . ?
N2 Fe1 N1 O1 169.3(8) . . . . ?
N3 Fe1 N1 O1 -30.4(8) . . . . ?
N5 Fe1 N1 O1 57.7(7) . . . . ?
N4 Fe1 N1 O1 -106.8(8) . . . . ?
N6 Fe1 N1 O1 110.1(10) . . . . ?
B2 O2 N2 C2 159.0(10) . . . . ?
B2 O2 N2 Fe1 -13.7(11) . . . . ?
N3 Fe1 N2 C2 -64.0(15) . . . . ?
N5 Fe1 N2 C2 76.3(10) . . . . ?
N4 Fe1 N2 C2 -120.9(9) . . . . ?
N1 Fe1 N2 C2 -4.2(9) . . . . ?
N6 Fe1 N2 C2 152.1(10) . . . . ?
N3 Fe1 N2 O2 107.8(12) . . . . ?
N5 Fe1 N2 O2 -111.9(8) . . . . ?
N4 Fe1 N2 O2 50.9(8) . . . . ?
N1 Fe1 N2 O2 167.6(8) . . . . ?
N6 Fe1 N2 O2 -36.1(8) . . . . ?
B1 O3 N3 C3 149.4(9) . . . . ?
B1 O3 N3 Fe1 -13.9(11) . . . . ?
N2 Fe1 N3 C3 -55.9(15) . . . . ?
N5 Fe1 N3 C3 161.0(9) . . . . ?
N4 Fe1 N3 C3 3.0(9) . . . . ?
N1 Fe1 N3 C3 -113.7(9) . . . . ?
N6 Fe1 N3 C3 84.9(9) . . . . ?
N2 Fe1 N3 O3 105.5(12) . . . . ?
N5 Fe1 N3 O3 -37.6(8) . . . . ?
N4 Fe1 N3 O3 164.4(8) . . . . ?
N1 Fe1 N3 O3 47.8(8) . . . . ?
N6 Fe1 N3 O3 -113.6(8) . . . . ?
B2 O4 N4 C4 141.0(10) . . . . ?
B2 O4 N4 Fe1 -19.6(11) . . . . ?
N2 Fe1 N4 C4 168.0(9) . . . . ?
N3 Fe1 N4 C4 7.5(9) . . . . ?
N5 Fe1 N4 C4 -51.2(14) . . . . ?
N1 Fe1 N4 C4 91.3(9) . . . . ?
N6 Fe1 N4 C4 -105.0(9) . . . . ?
N2 Fe1 N4 O4 -32.3(7) . . . . ?
N3 Fe1 N4 O4 167.3(8) . . . . ?
N5 Fe1 N4 O4 108.5(10) . . . . ?
N1 Fe1 N4 O4 -108.9(7) . . . . ?
N6 Fe1 N4 O4 54.8(7) . . . . ?
B1 O5 N5 C5 153.9(9) . . . . ?
B1 O5 N5 Fe1 -8.8(11) . . . . ?
N2 Fe1 N5 C5 85.3(10) . . . . ?
N3 Fe1 N5 C5 -109.2(9) . . . . ?
N4 Fe1 N5 C5 -52.5(14) . . . . ?
N1 Fe1 N5 C5 160.8(9) . . . . ?
N6 Fe1 N5 C5 3.1(9) . . . . ?
N2 Fe1 N5 O5 -114.2(7) . . . . ?
N3 Fe1 N5 O5 51.3(8) . . . . ?
N4 Fe1 N5 O5 108.0(11) . . . . ?
N1 Fe1 N5 O5 -38.7(8) . . . . ?
N6 Fe1 N5 O5 163.6(8) . . . . ?
B2 O6 N6 C6 147.1(11) . . . . ?
B2 O6 N6 Fe1 -11.4(11) . . . . ?
N2 Fe1 N6 C6 -106.8(9) . . . . ?
N3 Fe1 N6 C6 87.5(9) . . . . ?
N5 Fe1 N6 C6 4.4(9) . . . . ?
N4 Fe1 N6 C6 163.2(9) . . . . ?
N1 Fe1 N6 C6 -49.5(14) . . . . ?
N2 Fe1 N6 O6 52.1(7) . . . . ?
N3 Fe1 N6 O6 -113.6(7) . . . . ?
N5 Fe1 N6 O6 163.3(8) . . . . ?
N4 Fe1 N6 O6 -37.9(7) . . . . ?
N1 Fe1 N6 O6 109.4(10) . . . . ?
B4 O7 N7 C7 149.1(10) . . . . ?
B4 O7 N7 Fe2 -9.6(12) . . . . ?
N9 Fe2 N7 C7 -107.4(9) . . . . ?
N12 Fe2 N7 C7 89.1(10) . . . . ?
N10 Fe2 N7 C7 -48.8(14) . . . . ?
N8 Fe2 N7 C7 7.0(9) . . . . ?
N11 Fe2 N7 C7 165.5(9) . . . . ?
N9 Fe2 N7 O7 49.5(8) . . . . ?
N12 Fe2 N7 O7 -114.0(8) . . . . ?
N10 Fe2 N7 O7 108.1(10) . . . . ?
N8 Fe2 N7 O7 163.9(9) . . . . ?
N11 Fe2 N7 O7 -37.6(8) . . . . ?
B3 O8 N8 C8 156.6(10) . . . . ?
B3 O8 N8 Fe2 -4.8(12) . . . . ?
N7 Fe2 N8 C8 1.2(9) . . . . ?
N9 Fe2 N8 C8 83.2(9) . . . . ?
N12 Fe2 N8 C8 -114.1(9) . . . . ?
N10 Fe2 N8 C8 158.9(9) . . . . ?
N11 Fe2 N8 C8 -56.6(14) . . . . ?
N7 Fe2 N8 O8 162.0(8) . . . . ?
N9 Fe2 N8 O8 -116.0(7) . . . . ?
N12 Fe2 N8 O8 46.6(7) . . . . ?
N10 Fe2 N8 O8 -40.3(7) . . . . ?
N11 Fe2 N8 O8 104.2(10) . . . . ?
B4 O9 N9 C9 155.0(10) . . . . ?
B4 O9 N9 Fe2 -14.7(12) . . . . ?
N7 Fe2 N9 C9 156.9(9) . . . . ?
N12 Fe2 N9 C9 -57.9(14) . . . . ?
N10 Fe2 N9 C9 0.4(9) . . . . ?
N8 Fe2 N9 C9 81.0(9) . . . . ?
N11 Fe2 N9 C9 -115.3(9) . . . . ?
N7 Fe2 N9 O9 -34.0(8) . . . . ?
N12 Fe2 N9 O9 111.1(10) . . . . ?
N10 Fe2 N9 O9 169.5(9) . . . . ?
N8 Fe2 N9 O9 -109.9(8) . . . . ?
N11 Fe2 N9 O9 53.8(8) . . . . ?
B3 O10 N10 C10 145.2(10) . . . . ?
B3 O10 N10 Fe2 -21.0(11) . . . . ?
N7 Fe2 N10 C10 -57.4(13) . . . . ?
N9 Fe2 N10 C10 3.2(8) . . . . ?
N12 Fe2 N10 C10 160.4(9) . . . . ?
N8 Fe2 N10 C10 -111.6(9) . . . . ?
N11 Fe2 N10 C10 84.5(9) . . . . ?
N7 Fe2 N10 O10 108.7(10) . . . . ?
N9 Fe2 N10 O10 169.3(8) . . . . ?
N12 Fe2 N10 O10 -33.5(7) . . . . ?
N8 Fe2 N10 O10 54.5(7) . . . . ?
N11 Fe2 N10 O10 -109.4(7) . . . . ?
B4 O11 N11 C11 148.8(10) . . . . ?
B4 O11 N11 Fe2 -17.6(12) . . . . ?
N7 Fe2 N11 C11 -114.2(9) . . . . ?
N9 Fe2 N11 C11 158.2(9) . . . . ?
N12 Fe2 N11 C11 1.2(8) . . . . ?
N10 Fe2 N11 C11 82.3(9) . . . . ?
N8 Fe2 N11 C11 -58.2(14) . . . . ?
N7 Fe2 N11 O11 52.3(8) . . . . ?
N9 Fe2 N11 O11 -35.3(8) . . . . ?
N12 Fe2 N11 O11 167.6(8) . . . . ?
N10 Fe2 N11 O11 -111.3(7) . . . . ?
N8 Fe2 N11 O11 108.3(11) . . . . ?
B3 O12 N12 C12 153.1(10) . . . . ?
B3 O12 N12 Fe2 -14.5(11) . . . . ?
N7 Fe2 N12 O12 -109.1(8) . . . . ?
N9 Fe2 N12 O12 109.7(10) . . . . ?
N10 Fe2 N12 O12 53.0(8) . . . . ?
N8 Fe2 N12 O12 -33.1(8) . . . . ?
N11 Fe2 N12 O12 168.8(8) . . . . ?
N7 Fe2 N12 C12 83.7(9) . . . . ?
N9 Fe2 N12 C12 -57.5(13) . . . . ?
N10 Fe2 N12 C12 -114.2(8) . . . . ?
N8 Fe2 N12 C12 159.6(8) . . . . ?
N11 Fe2 N12 C12 1.6(8) . . . . ?
N1 O1 B1 F1 -169.1(9) . . . . ?
N1 O1 B1 O5 -48.1(13) . . . . ?
N1 O1 B1 O3 71.8(12) . . . . ?
N5 O5 B1 F1 -170.8(9) . . . . ?
N5 O5 B1 O1 65.3(12) . . . . ?
N5 O5 B1 O3 -58.1(11) . . . . ?
N3 O3 B1 F1 -176.1(8) . . . . ?
N3 O3 B1 O1 -53.3(13) . . . . ?
N3 O3 B1 O5 70.6(11) . . . . ?
N6 O6 B2 F2 -169.5(8) . . . . ?
N6 O6 B2 O4 68.3(13) . . . . ?
N6 O6 B2 O2 -57.6(12) . . . . ?
N4 O4 B2 F2 -173.2(9) . . . . ?
N4 O4 B2 O6 -51.6(13) . . . . ?
N4 O4 B2 O2 74.0(12) . . . . ?
N2 O2 B2 F2 -171.9(8) . . . . ?
N2 O2 B2 O6 73.1(11) . . . . ?
N2 O2 B2 O4 -55.5(12) . . . . ?
N8 O8 B3 F3 -172.3(8) . . . . ?
N8 O8 B3 O10 60.1(13) . . . . ?
N8 O8 B3 O12 -60.8(12) . . . . ?
N10 O10 B3 F3 -174.8(9) . . . . ?
N10 O10 B3 O8 -46.9(14) . . . . ?
N10 O10 B3 O12 75.2(11) . . . . ?
N12 O12 B3 F3 -170.1(9) . . . . ?
N12 O12 B3 O8 72.9(12) . . . . ?
N12 O12 B3 O10 -54.8(12) . . . . ?
N7 O7 B4 F4 -172.7(9) . . . . ?
N7 O7 B4 O11 63.5(12) . . . . ?
N7 O7 B4 O9 -56.4(13) . . . . ?
N11 O11 B4 F4 -172.9(9) . . . . ?
N11 O11 B4 O7 -48.5(13) . . . . ?
N11 O11 B4 O9 72.3(12) . . . . ?
N9 O9 B4 F4 -170.7(10) . . . . ?
N9 O9 B4 O7 70.4(12) . . . . ?
N9 O9 B4 O11 -54.0(12) . . . . ?
O1 N1 C1 C2 -171.5(9) . . . . ?
Fe1 N1 C1 C2 -9.5(13) . . . . ?
O1 N1 C1 C13 5.2(16) . . . . ?
Fe1 N1 C1 C13 167.2(7) . . . . ?
O2 N2 C2 C1 -172.2(8) . . . . ?
Fe1 N2 C2 C1 0.6(13) . . . . ?
O2 N2 C2 C19B 0.6(16) . . . . ?
Fe1 N2 C2 C19B 173.3(10) . . . . ?
O2 N2 C2 C19A 13(2) . . . . ?
Fe1 N2 C2 C19A -174.2(18) . . . . ?
N1 C1 C2 N2 5.7(14) . . . . ?
C13 C1 C2 N2 -171.0(10) . . . . ?
N1 C1 C2 C19B -166.8(12) . . . . ?
C13 C1 C2 C19B 16.5(19) . . . . ?
N1 C1 C2 C19A -179.2(18) . . . . ?
C13 C1 C2 C19A 4(2) . . . . ?
O3 N3 C3 C25 5.7(15) . . . . ?
Fe1 N3 C3 C25 169.2(8) . . . . ?
O3 N3 C3 C4 -174.1(8) . . . . ?
Fe1 N3 C3 C4 -10.5(12) . . . . ?
O4 N4 C4 C3 -175.0(8) . . . . ?
Fe1 N4 C4 C3 -14.6(12) . . . . ?
O4 N4 C4 C31 2.5(15) . . . . ?
Fe1 N4 C4 C31 163.0(8) . . . . ?
N3 C3 C4 N4 14.8(13) . . . . ?
C25 C3 C4 N4 -164.9(10) . . . . ?
N3 C3 C4 C31 -162.9(9) . . . . ?
C25 C3 C4 C31 17.4(16) . . . . ?
O5 N5 C5 C7 4.4(16) . . . . ?
Fe1 N5 C5 C7 167.0(9) . . . . ?
O5 N5 C5 C6 -171.1(8) . . . . ?
Fe1 N5 C5 C6 -8.4(13) . . . . ?
O6 N6 C6 C5 -168.8(9) . . . . ?
Fe1 N6 C6 C5 -9.8(13) . . . . ?
O6 N6 C6 N13 14.0(17) . . . . ?
Fe1 N6 C6 N13 173.0(8) . . . . ?
N5 C5 C6 N6 11.2(14) . . . . ?
C7 C5 C6 N6 -164.6(11) . . . . ?
N5 C5 C6 N13 -171.4(9) . . . . ?
C7 C5 C6 N13 12.8(16) . . . . ?
C41 N13 C6 N6 -125.0(12) . . . . ?
C37 N13 C6 N6 24.9(17) . . . . ?
C41 N13 C6 C5 58.0(14) . . . . ?
C37 N13 C6 C5 -152.1(11) . . . . ?
O7 N7 C7 C5 0.2(16) . . . . ?
Fe2 N7 C7 C5 159.5(9) . . . . ?
O7 N7 C7 C8 -171.9(8) . . . . ?
Fe2 N7 C7 C8 -12.5(13) . . . . ?
N5 C5 C7 N7 67.5(18) . . . . ?
C6 C5 C7 N7 -117.7(13) . . . . ?
N5 C5 C7 C8 -121.6(13) . . . . ?
C6 C5 C7 C8 53.2(16) . . . . ?
O8 N8 C8 N14 9.9(17) . . . . ?
Fe2 N8 C8 N14 171.7(9) . . . . ?
O8 N8 C8 C7 -169.5(8) . . . . ?
Fe2 N8 C8 C7 -7.7(12) . . . . ?
C66 N14 C8 N8 -132.6(13) . . . . ?
C70 N14 C8 N8 28.2(18) . . . . ?
C66 N14 C8 C7 46.8(15) . . . . ?
C70 N14 C8 C7 -152.4(10) . . . . ?
N7 C7 C8 N8 12.2(13) . . . . ?
C5 C7 C8 N8 -160.0(11) . . . . ?
N7 C7 C8 N14 -167.3(10) . . . . ?
C5 C7 C8 N14 20.5(17) . . . . ?
O9 N9 C9 C10 -173.6(8) . . . . ?
Fe2 N9 C9 C10 -3.4(13) . . . . ?
O9 N9 C9 C42 -0.7(16) . . . . ?
Fe2 N9 C9 C42 169.5(8) . . . . ?
O10 N10 C10 C9 -172.3(8) . . . . ?
Fe2 N10 C10 C9 -5.7(12) . . . . ?
O10 N10 C10 C48 -0.4(15) . . . . ?
Fe2 N10 C10 C48 166.1(7) . . . . ?
N9 C9 C10 N10 5.6(13) . . . . ?
C42 C9 C10 N10 -167.6(9) . . . . ?
N9 C9 C10 C48 -166.2(9) . . . . ?
C42 C9 C10 C48 20.6(16) . . . . ?
O11 N11 C11 C54 1.6(16) . . . . ?
Fe2 N11 C11 C54 168.1(7) . . . . ?
O11 N11 C11 C12 -169.9(9) . . . . ?
Fe2 N11 C11 C12 -3.4(13) . . . . ?
O12 N12 C12 C60 -5.7(15) . . . . ?
Fe2 N12 C12 C60 162.7(8) . . . . ?
O12 N12 C12 C11 -172.0(8) . . . . ?
Fe2 N12 C12 C11 -3.5(12) . . . . ?
N11 C11 C12 N12 4.3(14) . . . . ?
C54 C11 C12 N12 -167.5(9) . . . . ?
N11 C11 C12 C60 -161.8(10) . . . . ?
C54 C11 C12 C60 26.5(16) . . . . ?
N1 C1 C13 C14 -120.4(10) . . . . ?
C2 C1 C13 C14 55.8(13) . . . . ?
N1 C1 C13 C18 56.8(13) . . . . ?
C2 C1 C13 C18 -126.9(10) . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
C1 C13 C14 C15 177.2(9) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
C1 C13 C18 C17 -177.2(9) . . . . ?
N3 C3 C25 C26 41.2(14) . . . . ?
C4 C3 C25 C26 -139.1(9) . . . . ?
N3 C3 C25 C30 -143.5(10) . . . . ?
C4 C3 C25 C30 36.2(13) . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
C3 C25 C26 C27 175.2(8) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C3 C25 C30 C29 -175.3(8) . . . . ?
N4 C4 C31 C32 -139.1(10) . . . . ?
C3 C4 C31 C32 38.1(12) . . . . ?
N4 C4 C31 C36 39.8(14) . . . . ?
C3 C4 C31 C36 -142.9(9) . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
C4 C31 C32 C33 178.9(8) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C4 C31 C36 C35 -178.9(8) . . . . ?
C41 N13 C37 C38 -57.6(14) . . . . ?
C6 N13 C37 C38 153.0(10) . . . . ?
N13 C37 C38 C39 55.5(14) . . . . ?
C37 C38 C39 C40 -58.2(14) . . . . ?
C38 C39 C40 C41 59.4(15) . . . . ?
C6 N13 C41 C40 -151.5(10) . . . . ?
C37 N13 C41 C40 59.1(14) . . . . ?
C39 C40 C41 N13 -55.8(14) . . . . ?
N9 C9 C42 C43 45.9(13) . . . . ?
C10 C9 C42 C43 -142.2(9) . . . . ?
N9 C9 C42 C47 -137.5(10) . . . . ?
C10 C9 C42 C47 34.5(13) . . . . ?
C47 C42 C43 C44 0.0 . . . . ?
C9 C42 C43 C44 176.7(8) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C42 0.0 . . . . ?
C43 C42 C47 C46 0.0 . . . . ?
C9 C42 C47 C46 -176.6(8) . . . . ?
N10 C10 C48 C49 -134.5(9) . . . . ?
C9 C10 C48 C49 36.4(13) . . . . ?
N10 C10 C48 C53 45.4(13) . . . . ?
C9 C10 C48 C53 -143.8(9) . . . . ?
C53 C48 C49 C50 0.0 . . . . ?
C10 C48 C49 C50 179.8(8) . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C48 0.0 . . . . ?
C49 C48 C53 C52 0.0 . . . . ?
C10 C48 C53 C52 -179.8(8) . . . . ?
N11 C11 C54 C55 46.9(13) . . . . ?
C12 C11 C54 C55 -142.3(9) . . . . ?
N11 C11 C54 C59 -129.2(10) . . . . ?
C12 C11 C54 C59 41.6(12) . . . . ?
C59 C54 C55 C56 0.0 . . . . ?
C11 C54 C55 C56 -176.1(8) . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C54 0.0 . . . . ?
C55 C54 C59 C58 0.0 . . . . ?
C11 C54 C59 C58 176.0(8) . . . . ?
N12 C12 C60 C61 48.9(13) . . . . ?
C11 C12 C60 C61 -147.0(9) . . . . ?
N12 C12 C60 C65 -128.2(9) . . . . ?
C11 C12 C60 C65 35.9(13) . . . . ?
C65 C60 C61 C62 0.0 . . . . ?
C12 C60 C61 C62 -177.1(8) . . . . ?
C60 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C60 0.0 . . . . ?
C61 C60 C65 C64 0.0 . . . . ?
C12 C60 C65 C64 177.1(8) . . . . ?
C8 N14 C66 C67 -142.8(11) . . . . ?
C70 N14 C66 C67 56.2(14) . . . . ?
N14 C66 C67 C68 -57.6(14) . . . . ?
C66 C67 C68 C69 60.5(15) . . . . ?
C67 C68 C69 C70 -61.6(15) . . . . ?
C8 N14 C70 C69 145.9(10) . . . . ?
C66 N14 C70 C69 -52.3(14) . . . . ?
C68 C69 C70 N14 55.6(14) . . . . ?
N2 C2 C19A C20A -129.9(18) . . . . ?
C1 C2 C19A C20A 56(2) . . . . ?
C19B C2 C19A C20A -58(8) . . . . ?
N2 C2 C19A C24A 44(3) . . . . ?
C1 C2 C19A C24A -129.7(17) . . . . ?
C19B C2 C19A C24A 116(9) . . . . ?
C24A C19A C20A C21A 0.0 . . . . ?
C2 C19A C20A C21A 174(3) . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C22A C23A C24A C19A 0.0 . . . . ?
C20A C19A C24A C23A 0.0 . . . . ?
C2 C19A C24A C23A -174(3) . . . . ?
N2 C2 C19B C20B -94.1(14) . . . . ?
C1 C2 C19B C20B 77.2(16) . . . . ?
C19A C2 C19B C20B 150(9) . . . . ?
N2 C2 C19B C24B 86.4(14) . . . . ?
C1 C2 C19B C24B -102.3(13) . . . . ?
C19A C2 C19B C24B -29(8) . . . . ?
C24B C19B C20B C21B 0.0 . . . . ?
C2 C19B C20B C21B -179.5(13) . . . . ?
C19B C20B C21B C22B 0.0 . . . . ?
C20B C21B C22B C23B 0.0 . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C22B C23B C24B C19B 0.0 . . . . ?
C20B C19B C24B C23B 0.0 . . . . ?
C2 C19B C24B C23B 179.5(12) . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
C1S C2S C3S C4S 0.0 . . . . ?
C2S C3S C4S C5S 0.0 . . . . ?
C3S C4S C5S C6S 0.0 . . . . ?
C4S C5S C6S C1S 0.0 . . . . ?
C2S C1S C6S C5S 0.0 . . . . ?
C12S C7S C8S C9S 0.0 . . . . ?
C7S C8S C9S C10S 0.0 . . . . ?
C8S C9S C10S C11S 0.0 . . . . ?
C9S C10S C11S C12S 0.0 . . . . ?
C10S C11S C12S C7S 0.0 . . . . ?
C8S C7S C12S C11S 0.0 . . . . ?
C18S C13S C14S C15S 0.0 . . . . ?
C13S C14S C15S C16S 0.0 . . . . ?
C14S C15S C16S C17S 0.0 . . . . ?
C15S C16S C17S C18S 0.0 . . . . ?
C16S C17S C18S C13S 0.0 . . . . ?
C14S C13S C18S C17S 0.0 . . . . ?
C24S C19S C20S C21S 0.0 . . . . ?
C19S C20S C21S C22S 0.0 . . . . ?
C20S C21S C22S C23S 0.0 . . . . ?
C21S C22S C23S C24S 0.0 . . . . ?
C22S C23S C24S C19S 0.0 . . . . ?
C20S C19S C24S C23S 0.0 . . . . ?
C30S C25S C26S C27S 0.0 . . . . ?
C25S C26S C27S C28S 0.0 . . . . ?
C26S C27S C28S C29S 0.0 . . . . ?
C27S C28S C29S C30S 0.0 . . . . ?
C28S C29S C30S C25S 0.0 . . . . ?
C26S C25S C30S C29S 0.0 . . . . ?
C36S C31S C32S C33S 0.0 . . . . ?
C31S C32S C33S C34S 0.0 . . . . ?
C32S C33S C34S C35S 0.0 . . . . ?
C33S C34S C35S C36S 0.0 . . . . ?
C34S C35S C36S C31S 0.0 . . . . ?
C32S C31S C36S C35S 0.0 . . . . ?
C39S C37S C38S C39S -3(3) 2_776 . . . ?
C37S C38S C39S C37S 3(3) . . . 2_776 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.296
_refine_diff_density_min         -1.249
_refine_diff_density_rms         0.133

_publ_section_references         
;
Bruker (2005). APEX2 softwarwe package, Bruker AXS Inc., 5465,
East Cheryl Parkway, Madison, WI 5317.

Sheldrick G.M. (1998). SADABS v.2.01, Bruker/Siemens Area Detector
Absorption Correction Program, Bruker AXS, Madison, Wisconsin, USA.

Sheldrick G.M. (2008). G.M. Sheldrick, Acta Cryst. A64 (2008) 112.
;



_database_code_depnum_ccdc_archive 'CCDC 889587'
