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

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
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#  except for the purpose of generating routine backup copies
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data_yan70xCH2Cl2

_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'
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'
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'

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                   10.5516(19)
_cell_length_b                   22.452(4)
_cell_length_c                   15.059(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.750(4)
_cell_angle_gamma                90.00
_cell_volume                     3559.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    895
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      26.11

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_absorpt_coefficient_mu    2.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_T_max  0.695
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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 SMART 1000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            37639
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_sigmaI/netI    0.0975
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         28.50
_reflns_number_total             8976
_reflns_number_gt                4914
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 1998b)'
_computing_cell_refinement       'SAINTPlus (Bruker, 1998a)'
_computing_data_reduction        'SAINTPlus (Bruker, 1998a)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'

_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)+(0.0405P)²] 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         8976
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1060
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_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
Fe1 Fe 1.11379(5) 0.25762(2) 0.28417(4) 0.01986(14) Uani 1 1 d . . .
Br1 Br 0.97858(4) 0.24572(2) 0.56565(3) 0.03012(12) Uani 1 1 d . . .
Br2 Br 1.27205(4) 0.17940(2) 0.54958(3) 0.03170(12) Uani 1 1 d . . .
B1 B 0.8477(4) 0.3031(2) 0.2948(3) 0.0247(11) Uani 1 1 d . . .
B2 B 1.3785(4) 0.2137(2) 0.2735(3) 0.0207(10) Uani 1 1 d . . .
F1 F 0.72874(19) 0.32166(10) 0.30142(15) 0.0271(5) Uani 1 1 d . . .
F2 F 1.4989(2) 0.19320(9) 0.26804(15) 0.0271(5) Uani 1 1 d . . .
O1 O 0.9117(2) 0.30131(11) 0.38713(17) 0.0221(6) Uani 1 1 d . . .
O2 O 1.3290(2) 0.18775(12) 0.35591(17) 0.0249(6) Uani 1 1 d . . .
O3 O 0.9162(2) 0.34314(12) 0.23720(17) 0.0246(6) Uani 1 1 d . . .
O4 O 1.3822(2) 0.27955(11) 0.27756(17) 0.0229(6) Uani 1 1 d . . .
O5 O 0.8431(2) 0.24086(11) 0.25754(17) 0.0221(6) Uani 1 1 d . . .
O6 O 1.3017(2) 0.19297(11) 0.19322(17) 0.0222(6) Uani 1 1 d . . .
N1 N 1.0264(3) 0.27284(14) 0.3893(2) 0.0197(7) Uani 1 1 d . . .
N2 N 1.2127(3) 0.21169(14) 0.3711(2) 0.0223(8) Uani 1 1 d . . .
N3 N 1.0439(3) 0.33043(14) 0.2378(2) 0.0210(7) Uani 1 1 d . . .
N4 N 1.2629(3) 0.30410(14) 0.2699(2) 0.0214(7) Uani 1 1 d . . .
N5 N 0.9605(3) 0.21990(14) 0.2392(2) 0.0210(7) Uani 1 1 d . . .
N6 N 1.1749(3) 0.20492(14) 0.1983(2) 0.0220(7) Uani 1 1 d . . .
C1 C 1.0625(4) 0.24516(17) 0.4614(3) 0.0225(9) Uani 1 1 d . . .
C2 C 1.1792(4) 0.21220(17) 0.4525(3) 0.0227(9) Uani 1 1 d . . .
C3 C 1.1190(4) 0.37576(16) 0.2248(2) 0.0199(9) Uani 1 1 d . . .
C4 C 1.2525(4) 0.35796(18) 0.2360(2) 0.0216(9) Uani 1 1 d . . .
C5 C 0.9639(4) 0.18164(17) 0.1736(2) 0.0211(9) Uani 1 1 d . . .
C6 C 1.0968(4) 0.16887(17) 0.1551(3) 0.0224(9) Uani 1 1 d . . .
C7 C 1.0759(4) 0.43717(17) 0.2054(3) 0.0239(9) Uani 1 1 d . . .
C8 C 1.1277(4) 0.48467(18) 0.2561(3) 0.0293(10) Uani 1 1 d . . .
H8A H 1.1852 0.4771 0.3042 0.035 Uiso 1 1 calc R . .
C9 C 1.0945(4) 0.5417(2) 0.2352(3) 0.0375(11) Uani 1 1 d . . .
H9A H 1.1311 0.5730 0.2683 0.045 Uiso 1 1 calc R . .
C10 C 1.0057(4) 0.5539(2) 0.1646(3) 0.0409(12) Uani 1 1 d . . .
H10A H 0.9825 0.5930 0.1513 0.049 Uiso 1 1 calc R . .
C11 C 0.9526(4) 0.5076(2) 0.1145(3) 0.0384(12) Uani 1 1 d . . .
H11A H 0.8943 0.5154 0.0669 0.046 Uiso 1 1 calc R . .
C12 C 0.9871(4) 0.44877(18) 0.1357(3) 0.0293(10) Uani 1 1 d . . .
H12A H 0.9502 0.4174 0.1029 0.035 Uiso 1 1 calc R . .
C13 C 1.3589(4) 0.39587(17) 0.2114(3) 0.0240(9) Uani 1 1 d . . .
C14 C 1.3433(4) 0.43136(19) 0.1355(3) 0.0330(11) Uani 1 1 d . . .
H14A H 1.2682 0.4294 0.0997 0.040 Uiso 1 1 calc R . .
C15 C 1.4405(4) 0.4699(2) 0.1129(3) 0.0422(12) Uani 1 1 d . . .
H15A H 1.4286 0.4944 0.0632 0.051 Uiso 1 1 calc R . .
C16 C 1.5521(4) 0.4717(2) 0.1633(3) 0.0446(13) Uani 1 1 d . . .
H16A H 1.6170 0.4968 0.1473 0.053 Uiso 1 1 calc R . .
C17 C 1.5696(4) 0.4360(2) 0.2393(3) 0.0406(12) Uani 1 1 d . . .
H17A H 1.6457 0.4376 0.2739 0.049 Uiso 1 1 calc R . .
C18 C 1.4745(4) 0.39871(18) 0.2627(3) 0.0295(10) Uani 1 1 d . . .
H18A H 1.4868 0.3750 0.3132 0.035 Uiso 1 1 calc R . .
C19 C 0.8544(4) 0.15722(17) 0.1222(3) 0.0239(9) Uani 1 1 d . . .
C20 C 0.8525(4) 0.15494(18) 0.0286(3) 0.0285(10) Uani 1 1 d . . .
H20A H 0.9219 0.1687 -0.0003 0.034 Uiso 1 1 calc R . .
C21 C 0.7472(4) 0.13218(18) -0.0208(3) 0.0296(10) Uani 1 1 d . . .
H21A H 0.7471 0.1302 -0.0825 0.035 Uiso 1 1 calc R . .
C22 C 0.6435(4) 0.11275(18) 0.0216(3) 0.0310(10) Uani 1 1 d . . .
H22A H 0.5723 0.0986 -0.0116 0.037 Uiso 1 1 calc R . .
C23 C 0.6445(4) 0.11408(19) 0.1129(3) 0.0316(10) Uani 1 1 d . . .
H23A H 0.5747 0.0998 0.1410 0.038 Uiso 1 1 calc R . .
C24 C 0.7475(4) 0.13622(18) 0.1632(3) 0.0298(10) Uani 1 1 d . . .
H24A H 0.7461 0.1373 0.2249 0.036 Uiso 1 1 calc R . .
C25 C 1.1347(4) 0.11804(17) 0.0986(2) 0.0211(9) Uani 1 1 d . . .
C26 C 1.2140(4) 0.12887(18) 0.0296(3) 0.0280(10) Uani 1 1 d . . .
H26A H 1.2437 0.1671 0.0195 0.034 Uiso 1 1 calc R . .
C27 C 1.2480(4) 0.08175(19) -0.0236(3) 0.0294(10) Uani 1 1 d . . .
H27A H 1.3005 0.0884 -0.0699 0.035 Uiso 1 1 calc R . .
C28 C 1.2048(4) 0.02594(19) -0.0082(3) 0.0311(10) Uani 1 1 d . . .
H28A H 1.2275 -0.0054 -0.0442 0.037 Uiso 1 1 calc R . .
C29 C 1.1278(4) 0.01546(18) 0.0603(3) 0.0280(10) Uani 1 1 d . . .
H29A H 1.0990 -0.0229 0.0707 0.034 Uiso 1 1 calc R . .
C30 C 1.0931(4) 0.06206(18) 0.1138(3) 0.0277(10) Uani 1 1 d . . .
H30A H 1.0412 0.0549 0.1602 0.033 Uiso 1 1 calc R . .
C1S C 0.7130(5) 0.1917(2) 0.4252(3) 0.0445(13) Uani 1 1 d . . .
H1SA H 0.7628 0.2281 0.4273 0.053 Uiso 1 1 calc R . .
H1SB H 0.6548 0.1934 0.3726 0.053 Uiso 1 1 calc R . .
Cl1 Cl 0.81547(14) 0.13010(6) 0.41657(9) 0.0538(4) Uani 1 1 d . . .
Cl2 Cl 0.62528(13) 0.18772(7) 0.52025(10) 0.0619(4) Uani 1 1 d . . .


_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 N6 1.897(3) . ?
Fe1 N3 1.907(3) . ?
Fe1 N5 1.910(3) . ?
Fe1 N4 1.912(3) . ?
Fe1 N1 1.914(3) . ?
Fe1 N2 1.921(3) . ?
Br1 C1 1.852(4) . ?
Br2 C2 1.859(4) . ?
B1 F1 1.332(5) . ?
B1 O3 1.472(5) . ?
B1 O5 1.505(5) . ?
B1 O1 1.505(5) . ?
B2 F2 1.359(5) . ?
B2 O4 1.479(5) . ?
B2 O6 1.485(5) . ?
B2 O2 1.496(5) . ?
O1 N1 1.368(4) . ?
O2 N2 1.372(4) . ?
O3 N3 1.377(4) . ?
O4 N4 1.372(4) . ?
O5 N5 1.370(4) . ?
O6 N6 1.371(4) . ?
N1 C1 1.287(5) . ?
N2 C2 1.297(5) . ?
N3 C3 1.313(5) . ?
N4 C4 1.314(5) . ?
N5 C5 1.311(5) . ?
N6 C6 1.299(5) . ?
C1 C2 1.450(5) . ?
C3 C4 1.463(5) . ?
C3 C7 1.475(5) . ?
C4 C13 1.476(5) . ?
C5 C19 1.455(5) . ?
C5 C6 1.476(5) . ?
C6 C25 1.493(5) . ?
C7 C12 1.386(5) . ?
C7 C8 1.401(5) . ?
C8 C9 1.359(6) . ?
C9 C10 1.397(6) . ?
C10 C11 1.381(6) . ?
C11 C12 1.401(6) . ?
C13 C18 1.401(5) . ?
C13 C14 1.394(5) . ?
C14 C15 1.401(6) . ?
C15 C16 1.360(6) . ?
C16 C17 1.400(6) . ?
C17 C18 1.370(6) . ?
C19 C24 1.403(5) . ?
C19 C20 1.409(5) . ?
C20 C21 1.394(5) . ?
C21 C22 1.373(6) . ?
C22 C23 1.375(6) . ?
C23 C24 1.376(6) . ?
C25 C30 1.355(5) . ?
C25 C26 1.398(5) . ?
C26 C27 1.389(5) . ?
C27 C28 1.359(6) . ?
C28 C29 1.373(6) . ?
C29 C30 1.384(5) . ?
C1S Cl2 1.757(5) . ?
C1S Cl1 1.766(5) . ?

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
N6 Fe1 N3 115.20(13) . . ?
N6 Fe1 N5 78.45(14) . . ?
N3 Fe1 N5 87.25(13) . . ?
N6 Fe1 N4 86.82(14) . . ?
N3 Fe1 N4 78.02(14) . . ?
N5 Fe1 N4 152.40(13) . . ?
N6 Fe1 N1 151.52(14) . . ?
N3 Fe1 N1 87.37(13) . . ?
N5 Fe1 N1 85.98(13) . . ?
N4 Fe1 N1 116.11(13) . . ?
N6 Fe1 N2 86.33(13) . . ?
N3 Fe1 N2 152.86(14) . . ?
N5 Fe1 N2 114.41(13) . . ?
N4 Fe1 N2 87.44(14) . . ?
N1 Fe1 N2 78.54(13) . . ?
F1 B1 O3 110.7(4) . . ?
F1 B1 O5 108.1(3) . . ?
O3 B1 O5 110.6(3) . . ?
F1 B1 O1 107.9(3) . . ?
O3 B1 O1 110.7(3) . . ?
O5 B1 O1 108.8(3) . . ?
F2 B2 O4 108.6(3) . . ?
F2 B2 O6 107.8(3) . . ?
O4 B2 O6 111.0(3) . . ?
F2 B2 O2 107.2(3) . . ?
O4 B2 O2 111.4(3) . . ?
O6 B2 O2 110.6(3) . . ?
N1 O1 B1 112.2(3) . . ?
N2 O2 B2 110.5(3) . . ?
N3 O3 B1 112.8(3) . . ?
N4 O4 B2 112.1(3) . . ?
N5 O5 B1 112.8(3) . . ?
N6 O6 B2 112.0(3) . . ?
C1 N1 O1 117.3(3) . . ?
C1 N1 Fe1 118.7(3) . . ?
O1 N1 Fe1 122.5(2) . . ?
C2 N2 O2 117.6(3) . . ?
C2 N2 Fe1 118.0(3) . . ?
O2 N2 Fe1 123.2(2) . . ?
C3 N3 O3 116.0(3) . . ?
C3 N3 Fe1 119.8(3) . . ?
O3 N3 Fe1 122.4(2) . . ?
C4 N4 O4 117.1(3) . . ?
C4 N4 Fe1 119.8(3) . . ?
O4 N4 Fe1 121.9(2) . . ?
C5 N5 O5 116.5(3) . . ?
C5 N5 Fe1 119.5(3) . . ?
O5 N5 Fe1 122.1(2) . . ?
C6 N6 O6 116.1(3) . . ?
C6 N6 Fe1 119.8(3) . . ?
O6 N6 Fe1 122.4(2) . . ?
N1 C1 C2 112.0(3) . . ?
N1 C1 Br1 125.5(3) . . ?
C2 C1 Br1 122.6(3) . . ?
N2 C2 C1 112.2(3) . . ?
N2 C2 Br2 125.3(3) . . ?
C1 C2 Br2 122.4(3) . . ?
N3 C3 C4 110.9(3) . . ?
N3 C3 C7 125.0(3) . . ?
C4 C3 C7 124.1(3) . . ?
N4 C4 C3 110.6(3) . . ?
N4 C4 C13 125.6(4) . . ?
C3 C4 C13 123.8(3) . . ?
N5 C5 C19 126.0(4) . . ?
N5 C5 C6 110.1(3) . . ?
C19 C5 C6 123.9(3) . . ?
N6 C6 C5 111.4(3) . . ?
N6 C6 C25 125.2(4) . . ?
C5 C6 C25 123.3(3) . . ?
C12 C7 C8 119.3(4) . . ?
C12 C7 C3 120.6(4) . . ?
C8 C7 C3 120.0(4) . . ?
C9 C8 C7 120.4(4) . . ?
C8 C9 C10 120.6(4) . . ?
C11 C10 C9 119.8(4) . . ?
C10 C11 C12 119.6(4) . . ?
C7 C12 C11 120.2(4) . . ?
C18 C13 C14 118.5(4) . . ?
C18 C13 C4 122.5(4) . . ?
C14 C13 C4 119.0(4) . . ?
C15 C14 C13 120.2(4) . . ?
C16 C15 C14 120.2(4) . . ?
C15 C16 C17 120.2(4) . . ?
C18 C17 C16 120.1(4) . . ?
C17 C18 C13 120.8(4) . . ?
C24 C19 C20 117.9(4) . . ?
C24 C19 C5 121.8(4) . . ?
C20 C19 C5 120.3(4) . . ?
C21 C20 C19 120.5(4) . . ?
C22 C21 C20 120.0(4) . . ?
C21 C22 C23 120.3(4) . . ?
C22 C23 C24 120.8(4) . . ?
C23 C24 C19 120.5(4) . . ?
C30 C25 C26 120.2(4) . . ?
C30 C25 C6 120.7(4) . . ?
C26 C25 C6 119.1(3) . . ?
C27 C26 C25 119.1(4) . . ?
C28 C27 C26 120.1(4) . . ?
C27 C28 C29 120.5(4) . . ?
C28 C29 C30 119.9(4) . . ?
C25 C30 C29 120.1(4) . . ?
Cl2 C1S Cl1 112.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 B1 O1 N1 169.1(3) . . . . ?
O3 B1 O1 N1 -69.6(4) . . . . ?
O5 B1 O1 N1 52.0(4) . . . . ?
F2 B2 O2 N2 173.4(3) . . . . ?
O4 B2 O2 N2 54.7(4) . . . . ?
O6 B2 O2 N2 -69.3(4) . . . . ?
F1 B1 O3 N3 171.9(3) . . . . ?
O5 B1 O3 N3 -68.3(4) . . . . ?
O1 B1 O3 N3 52.3(4) . . . . ?
F2 B2 O4 N4 171.0(3) . . . . ?
O6 B2 O4 N4 52.6(4) . . . . ?
O2 B2 O4 N4 -71.1(4) . . . . ?
F1 B1 O5 N5 173.5(3) . . . . ?
O3 B1 O5 N5 52.1(4) . . . . ?
O1 B1 O5 N5 -69.6(4) . . . . ?
F2 B2 O6 N6 172.1(3) . . . . ?
O4 B2 O6 N6 -69.1(4) . . . . ?
O2 B2 O6 N6 55.1(4) . . . . ?
B1 O1 N1 C1 -149.5(3) . . . . ?
B1 O1 N1 Fe1 16.1(4) . . . . ?
N6 Fe1 N1 C1 54.5(4) . . . . ?
N3 Fe1 N1 C1 -161.4(3) . . . . ?
N5 Fe1 N1 C1 111.1(3) . . . . ?
N4 Fe1 N1 C1 -86.2(3) . . . . ?
N2 Fe1 N1 C1 -4.8(3) . . . . ?
N6 Fe1 N1 O1 -110.9(3) . . . . ?
N3 Fe1 N1 O1 33.2(3) . . . . ?
N5 Fe1 N1 O1 -54.3(3) . . . . ?
N4 Fe1 N1 O1 108.5(3) . . . . ?
N2 Fe1 N1 O1 -170.2(3) . . . . ?
B2 O2 N2 C2 -154.5(3) . . . . ?
B2 O2 N2 Fe1 12.9(4) . . . . ?
N6 Fe1 N2 C2 -156.1(3) . . . . ?
N3 Fe1 N2 C2 59.8(5) . . . . ?
N5 Fe1 N2 C2 -80.5(3) . . . . ?
N4 Fe1 N2 C2 117.0(3) . . . . ?
N1 Fe1 N2 C2 -0.3(3) . . . . ?
N6 Fe1 N2 O2 36.5(3) . . . . ?
N3 Fe1 N2 O2 -107.6(3) . . . . ?
N5 Fe1 N2 O2 112.1(3) . . . . ?
N4 Fe1 N2 O2 -50.4(3) . . . . ?
N1 Fe1 N2 O2 -167.7(3) . . . . ?
B1 O3 N3 C3 -149.9(3) . . . . ?
B1 O3 N3 Fe1 14.5(4) . . . . ?
N6 Fe1 N3 C3 -85.2(3) . . . . ?
N5 Fe1 N3 C3 -161.1(3) . . . . ?
N4 Fe1 N3 C3 -4.6(3) . . . . ?
N1 Fe1 N3 C3 112.8(3) . . . . ?
N2 Fe1 N3 C3 54.5(4) . . . . ?
N6 Fe1 N3 O3 110.9(3) . . . . ?
N5 Fe1 N3 O3 35.1(3) . . . . ?
N4 Fe1 N3 O3 -168.4(3) . . . . ?
N1 Fe1 N3 O3 -51.0(3) . . . . ?
N2 Fe1 N3 O3 -109.3(3) . . . . ?
B2 O4 N4 C4 -152.3(3) . . . . ?
B2 O4 N4 Fe1 15.2(4) . . . . ?
N6 Fe1 N4 C4 114.6(3) . . . . ?
N3 Fe1 N4 C4 -2.0(3) . . . . ?
N5 Fe1 N4 C4 57.3(4) . . . . ?
N1 Fe1 N4 C4 -83.0(3) . . . . ?
N2 Fe1 N4 C4 -158.9(3) . . . . ?
N6 Fe1 N4 O4 -52.6(3) . . . . ?
N3 Fe1 N4 O4 -169.2(3) . . . . ?
N5 Fe1 N4 O4 -110.0(3) . . . . ?
N1 Fe1 N4 O4 109.8(3) . . . . ?
N2 Fe1 N4 O4 33.9(3) . . . . ?
B1 O5 N5 C5 -150.0(3) . . . . ?
B1 O5 N5 Fe1 14.7(4) . . . . ?
N6 Fe1 N5 C5 -3.5(3) . . . . ?
N3 Fe1 N5 C5 112.9(3) . . . . ?
N4 Fe1 N5 C5 55.6(4) . . . . ?
N1 Fe1 N5 C5 -159.5(3) . . . . ?
N2 Fe1 N5 C5 -84.0(3) . . . . ?
N6 Fe1 N5 O5 -167.7(3) . . . . ?
N3 Fe1 N5 O5 -51.3(3) . . . . ?
N4 Fe1 N5 O5 -108.6(3) . . . . ?
N1 Fe1 N5 O5 36.2(3) . . . . ?
N2 Fe1 N5 O5 111.7(3) . . . . ?
B2 O6 N6 C6 -151.6(3) . . . . ?
B2 O6 N6 Fe1 13.6(4) . . . . ?
N3 Fe1 N6 C6 -84.3(3) . . . . ?
N5 Fe1 N6 C6 -2.9(3) . . . . ?
N4 Fe1 N6 C6 -159.4(3) . . . . ?
N1 Fe1 N6 C6 55.3(4) . . . . ?
N2 Fe1 N6 C6 112.9(3) . . . . ?
N3 Fe1 N6 O6 111.1(3) . . . . ?
N5 Fe1 N6 O6 -167.6(3) . . . . ?
N4 Fe1 N6 O6 35.9(3) . . . . ?
N1 Fe1 N6 O6 -109.4(3) . . . . ?
N2 Fe1 N6 O6 -51.8(3) . . . . ?
O1 N1 C1 C2 174.5(3) . . . . ?
Fe1 N1 C1 C2 8.3(4) . . . . ?
O1 N1 C1 Br1 -5.3(5) . . . . ?
Fe1 N1 C1 Br1 -171.46(19) . . . . ?
O2 N2 C2 C1 172.7(3) . . . . ?
Fe1 N2 C2 C1 4.6(4) . . . . ?
O2 N2 C2 Br2 -3.5(5) . . . . ?
Fe1 N2 C2 Br2 -171.6(2) . . . . ?
N1 C1 C2 N2 -8.1(5) . . . . ?
Br1 C1 C2 N2 171.7(3) . . . . ?
N1 C1 C2 Br2 168.2(3) . . . . ?
Br1 C1 C2 Br2 -12.0(5) . . . . ?
O3 N3 C3 C4 174.1(3) . . . . ?
Fe1 N3 C3 C4 9.3(4) . . . . ?
O3 N3 C3 C7 -3.2(5) . . . . ?
Fe1 N3 C3 C7 -168.1(3) . . . . ?
O4 N4 C4 C3 174.9(3) . . . . ?
Fe1 N4 C4 C3 7.1(4) . . . . ?
O4 N4 C4 C13 -4.5(5) . . . . ?
Fe1 N4 C4 C13 -172.3(3) . . . . ?
N3 C3 C4 N4 -10.0(4) . . . . ?
C7 C3 C4 N4 167.4(3) . . . . ?
N3 C3 C4 C13 169.4(3) . . . . ?
C7 C3 C4 C13 -13.2(6) . . . . ?
O5 N5 C5 C19 -3.6(5) . . . . ?
Fe1 N5 C5 C19 -168.7(3) . . . . ?
O5 N5 C5 C6 173.2(3) . . . . ?
Fe1 N5 C5 C6 8.1(4) . . . . ?
O6 N6 C6 C5 173.4(3) . . . . ?
Fe1 N6 C6 C5 7.8(4) . . . . ?
O6 N6 C6 C25 -2.6(5) . . . . ?
Fe1 N6 C6 C25 -168.2(3) . . . . ?
N5 C5 C6 N6 -9.7(5) . . . . ?
C19 C5 C6 N6 167.1(4) . . . . ?
N5 C5 C6 C25 166.3(3) . . . . ?
C19 C5 C6 C25 -16.8(6) . . . . ?
N3 C3 C7 C12 -53.6(6) . . . . ?
C4 C3 C7 C12 129.4(4) . . . . ?
N3 C3 C7 C8 128.3(4) . . . . ?
C4 C3 C7 C8 -48.7(5) . . . . ?
C12 C7 C8 C9 -2.2(6) . . . . ?
C3 C7 C8 C9 175.9(4) . . . . ?
C7 C8 C9 C10 1.7(7) . . . . ?
C8 C9 C10 C11 -1.0(7) . . . . ?
C9 C10 C11 C12 0.8(7) . . . . ?
C8 C7 C12 C11 2.0(6) . . . . ?
C3 C7 C12 C11 -176.1(4) . . . . ?
C10 C11 C12 C7 -1.3(7) . . . . ?
N4 C4 C13 C18 -39.1(6) . . . . ?
C3 C4 C13 C18 141.5(4) . . . . ?
N4 C4 C13 C14 142.5(4) . . . . ?
C3 C4 C13 C14 -36.9(6) . . . . ?
C18 C13 C14 C15 -1.6(6) . . . . ?
C4 C13 C14 C15 176.9(4) . . . . ?
C13 C14 C15 C16 1.9(7) . . . . ?
C14 C15 C16 C17 -1.4(8) . . . . ?
C15 C16 C17 C18 0.5(7) . . . . ?
C16 C17 C18 C13 -0.2(7) . . . . ?
C14 C13 C18 C17 0.7(6) . . . . ?
C4 C13 C18 C17 -177.7(4) . . . . ?
N5 C5 C19 C24 -45.4(6) . . . . ?
C6 C5 C19 C24 138.2(4) . . . . ?
N5 C5 C19 C20 133.6(4) . . . . ?
C6 C5 C19 C20 -42.8(6) . . . . ?
C24 C19 C20 C21 -0.3(6) . . . . ?
C5 C19 C20 C21 -179.3(4) . . . . ?
C19 C20 C21 C22 1.1(6) . . . . ?
C20 C21 C22 C23 -1.8(6) . . . . ?
C21 C22 C23 C24 1.7(7) . . . . ?
C22 C23 C24 C19 -0.8(6) . . . . ?
C20 C19 C24 C23 0.1(6) . . . . ?
C5 C19 C24 C23 179.1(4) . . . . ?
N6 C6 C25 C30 124.8(4) . . . . ?
C5 C6 C25 C30 -50.7(6) . . . . ?
N6 C6 C25 C26 -55.2(6) . . . . ?
C5 C6 C25 C26 129.3(4) . . . . ?
C30 C25 C26 C27 0.8(6) . . . . ?
C6 C25 C26 C27 -179.2(4) . . . . ?
C25 C26 C27 C28 -0.3(6) . . . . ?
C26 C27 C28 C29 -0.3(6) . . . . ?
C27 C28 C29 C30 0.4(6) . . . . ?
C26 C25 C30 C29 -0.8(6) . . . . ?
C6 C25 C30 C29 179.2(4) . . . . ?
C28 C29 C30 C25 0.2(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        28.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.051
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.123
_database_code_depnum_ccdc_archive 'CCDC 1004068'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_sh214

_vrf_CHEMW03_sh214               
; 
PROBLEM: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.90 <> 1.10
RESPONSE: The unit cell contains 12 solvate benzene molecules which have 
been treated as a diffuse contribution to the overall scattering without 
specific atom positions by SQUEEZE/PLATON. Chemical formula, formula weight 
and Dx were calculated taking the benzene molecules into account.
;
_vrf_PLAT043_sh214               
;
PROBLEM: Check Reported Molecular Weight 
RESPONSE: see Alert CHEMW03
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H42 B4 F4 Fe2 N12 O12, 3(C6 H6)'
_chemical_formula_sum            'C78 H60 B4 F4 Fe2 N12 O12'
_chemical_formula_weight         1588.32

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           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   16.233(3)
_cell_length_b                   14.490(2)
_cell_length_c                   33.279(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.199(3)
_cell_angle_gamma                90.00
_cell_volume                     7704(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    497
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      25.19

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.369
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3264
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_T_max  0.903
_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            35481
_diffrn_reflns_av_R_equivalents  0.0678
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7560
_reflns_number_gt                5552
_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)'

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.007 -0.001 -0.006 2618 804 'C6 H6'

_platon_squeeze_details          
;
The unit cell contains 12 benzene molecules which have been treated
as a diffuse contribution to the overall scattering without specific atom
positions by SQUEEZE/PLATON.
;

_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)+(0.0500P)²+120.0000P] 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         7560
_refine_ls_number_parameters     426
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0891
_refine_ls_wR_factor_ref         0.2226
_refine_ls_wR_factor_gt          0.2139
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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 0.42112(5) 0.06224(5) 0.34008(2) 0.0262(2) Uani 1 1 d . . .
O1 O 0.3558(2) 0.0527(3) 0.25395(12) 0.0307(9) Uani 1 1 d . . .
O2 O 0.5931(2) 0.1044(3) 0.37504(12) 0.0346(9) Uani 1 1 d . . .
O3 O 0.2500(2) 0.0537(3) 0.29765(12) 0.0366(9) Uani 1 1 d . . .
O4 O 0.4886(3) 0.2006(3) 0.39880(13) 0.0377(10) Uani 1 1 d . . .
O5 O 0.3322(2) -0.0853(2) 0.29261(11) 0.0270(8) Uani 1 1 d . . .
O6 O 0.5107(2) 0.0424(3) 0.42313(12) 0.0333(9) Uani 1 1 d . . .
F1 F 0.2350(2) -0.0322(2) 0.23894(10) 0.0347(8) Uani 1 1 d . . .
F2 F 0.6092(2) 0.1556(2) 0.44111(10) 0.0417(9) Uani 1 1 d . . .
N1 N 0.4228(3) 0.0766(3) 0.28329(14) 0.0293(10) Uani 1 1 d . . .
N2 N 0.5361(3) 0.0856(3) 0.33984(14) 0.0291(10) Uani 1 1 d . . .
N3 N 0.3060(3) 0.0964(3) 0.32782(15) 0.0326(11) Uani 1 1 d . . .
N4 N 0.4209(3) 0.1750(3) 0.37015(15) 0.0327(11) Uani 1 1 d . . .
N5 N 0.3845(3) -0.0615(3) 0.32798(13) 0.0264(10) Uani 1 1 d . . .
N6 N 0.4560(3) 0.0020(3) 0.39166(13) 0.0260(10) Uani 1 1 d . . .
B1 B 0.2918(4) -0.0024(5) 0.2709(2) 0.0301(14) Uani 1 1 d . . .
B2 B 0.5504(4) 0.1268(5) 0.4091(2) 0.0339(15) Uani 1 1 d . . .
C1 C 0.4934(3) 0.0902(4) 0.27147(16) 0.0288(12) Uani 1 1 d . . .
C2 C 0.5614(3) 0.1043(4) 0.30606(17) 0.0281(12) Uani 1 1 d . . .
H2A H 0.6162 0.1243 0.3040 0.034 Uiso 1 1 calc R . .
C3 C 0.2834(4) 0.1759(4) 0.34108(17) 0.0311(13) Uani 1 1 d . . .
C4 C 0.3501(4) 0.2174(4) 0.37018(19) 0.0367(14) Uani 1 1 d . . .
C5 C 0.3944(3) -0.1233(4) 0.35732(16) 0.0260(11) Uani 1 1 d . . .
C6 C 0.4470(3) -0.0872(4) 0.39429(17) 0.0277(12) Uani 1 1 d . . .
C7 C 0.2019(4) 0.2205(5) 0.32605(19) 0.0406(16) Uani 1 1 d . . .
C8 C 0.1269(4) 0.1692(5) 0.31988(19) 0.0468(18) Uani 1 1 d . . .
H8A H 0.1292 0.1047 0.3249 0.056 Uiso 1 1 calc R . .
C9 C 0.0492(5) 0.2108(6) 0.3065(2) 0.0523(19) Uani 1 1 d . . .
H9A H -0.0011 0.1759 0.3026 0.063 Uiso 1 1 calc R . .
C10 C 0.0483(5) 0.3069(6) 0.29910(18) 0.054(2) Uani 1 1 d . . .
H10A H -0.0035 0.3376 0.2902 0.064 Uiso 1 1 calc R . .
C11 C 0.1217(5) 0.3563(6) 0.3046(2) 0.056(2) Uani 1 1 d . . .
H11A H 0.1200 0.4208 0.2995 0.067 Uiso 1 1 calc R . .
C12 C 0.1986(5) 0.3133(5) 0.3176(2) 0.0478(18) Uani 1 1 d . . .
H12A H 0.2488 0.3482 0.3205 0.057 Uiso 1 1 calc R . .
C13 C 0.3373(4) 0.2954(4) 0.39667(19) 0.0381(15) Uani 1 1 d . . .
C14 C 0.2673(5) 0.2979(5) 0.41510(19) 0.0451(16) Uani 1 1 d . . .
H14A H 0.2285 0.2482 0.4117 0.054 Uiso 1 1 calc R . .
C15 C 0.2547(5) 0.3738(4) 0.4386(2) 0.0517(19) Uani 1 1 d . . .
H15A H 0.2063 0.3761 0.4510 0.062 Uiso 1 1 calc R . .
C16 C 0.3110(6) 0.4465(5) 0.4444(3) 0.067(3) Uani 1 1 d . . .
H16A H 0.3018 0.4981 0.4606 0.081 Uiso 1 1 calc R . .
C17 C 0.3798(7) 0.4424(5) 0.4262(3) 0.079(3) Uani 1 1 d . . .
H17A H 0.4182 0.4924 0.4296 0.095 Uiso 1 1 calc R . .
C18 C 0.3950(5) 0.3689(4) 0.4034(2) 0.0537(19) Uani 1 1 d . . .
H18A H 0.4446 0.3670 0.3919 0.064 Uiso 1 1 calc R . .
C19 C 0.3532(3) -0.2140(4) 0.35532(17) 0.0305(12) Uani 1 1 d . . .
C20 C 0.3228(4) -0.2468(4) 0.3893(2) 0.0390(14) Uani 1 1 d . . .
H20A H 0.3281 -0.2097 0.4131 0.047 Uiso 1 1 calc R . .
C21 C 0.2857(4) -0.3310(5) 0.3889(2) 0.0489(17) Uani 1 1 d . . .
H21A H 0.2630 -0.3515 0.4118 0.059 Uiso 1 1 calc R . .
C22 C 0.2813(4) -0.3868(5) 0.3545(3) 0.057(2) Uani 1 1 d . . .
H22A H 0.2578 -0.4468 0.3545 0.068 Uiso 1 1 calc R . .
C23 C 0.3105(4) -0.3565(4) 0.3202(2) 0.0479(18) Uani 1 1 d . . .
H23A H 0.3064 -0.3954 0.2970 0.057 Uiso 1 1 calc R . .
C24 C 0.3460(3) -0.2690(4) 0.31978(19) 0.0354(14) Uani 1 1 d . . .
H24A H 0.3649 -0.2469 0.2961 0.042 Uiso 1 1 calc R . .
C25 C 0.4913(3) -0.1466(4) 0.42657(16) 0.0253(11) Uani 1 1 d . . .
C26 C 0.4985(4) -0.1257(4) 0.46780(17) 0.0332(13) Uani 1 1 d . . .
H26A H 0.4750 -0.0700 0.4758 0.040 Uiso 1 1 calc R . .
C27 C 0.5395(4) -0.1848(5) 0.49723(19) 0.0438(16) Uani 1 1 d . . .
H27A H 0.5440 -0.1694 0.5253 0.053 Uiso 1 1 calc R . .
C28 C 0.5738(4) -0.2657(5) 0.4863(2) 0.0437(16) Uani 1 1 d . . .
H28A H 0.6020 -0.3059 0.5068 0.052 Uiso 1 1 calc R . .
C29 C 0.5674(4) -0.2886(4) 0.44564(18) 0.0382(14) Uani 1 1 d . . .
H29A H 0.5911 -0.3445 0.4381 0.046 Uiso 1 1 calc R . .
C30 C 0.5259(3) -0.2295(4) 0.41546(17) 0.0306(12) Uani 1 1 d . . .
H30A H 0.5211 -0.2454 0.3875 0.037 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
Fe1 N2 1.899(5) . ?
Fe1 N3 1.906(5) . ?
Fe1 N1 1.906(5) . ?
Fe1 N5 1.909(5) . ?
Fe1 N4 1.916(5) . ?
Fe1 N6 1.920(5) . ?
O1 N1 1.371(6) . ?
O1 B1 1.498(8) . ?
O2 N2 1.385(6) . ?
O2 B2 1.468(8) . ?
O3 N3 1.376(6) . ?
O3 B1 1.459(7) . ?
O4 N4 1.373(6) . ?
O4 B2 1.465(8) . ?
O5 N5 1.368(5) . ?
O5 B1 1.494(7) . ?
O6 N6 1.378(6) . ?
O6 B2 1.495(8) . ?
F1 B1 1.349(7) . ?
F2 B2 1.363(7) . ?
N1 C1 1.291(7) . ?
N2 C2 1.292(7) . ?
N3 C3 1.309(7) . ?
N4 C4 1.303(7) . ?
N5 C5 1.314(7) . ?
N6 C6 1.305(7) . ?
C1 C2 1.461(8) . ?
C1 C1 1.482(11) 2_655 ?
C2 H2A 0.9500 . ?
C3 C4 1.450(9) . ?
C3 C7 1.477(8) . ?
C4 C13 1.470(8) . ?
C5 C6 1.465(7) . ?
C5 C19 1.470(8) . ?
C6 C25 1.463(8) . ?
C7 C12 1.373(9) . ?
C7 C8 1.410(10) . ?
C8 C9 1.397(9) . ?
C8 H8A 0.9500 . ?
C9 C10 1.414(11) . ?
C9 H9A 0.9500 . ?
C10 C11 1.374(12) . ?
C10 H10A 0.9500 . ?
C11 C12 1.394(10) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.384(9) . ?
C13 C18 1.410(10) . ?
C14 C15 1.385(9) . ?
C14 H14A 0.9500 . ?
C15 C16 1.386(12) . ?
C15 H15A 0.9500 . ?
C16 C17 1.363(12) . ?
C16 H16A 0.9500 . ?
C17 C18 1.354(10) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.395(9) . ?
C19 C24 1.414(8) . ?
C20 C21 1.360(9) . ?
C20 H20A 0.9500 . ?
C21 C22 1.394(11) . ?
C21 H21A 0.9500 . ?
C22 C23 1.380(11) . ?
C22 H22A 0.9500 . ?
C23 C24 1.394(9) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.390(7) . ?
C25 C30 1.402(7) . ?
C26 C27 1.380(9) . ?
C26 H26A 0.9500 . ?
C27 C28 1.376(10) . ?
C27 H27A 0.9500 . ?
C28 C29 1.378(9) . ?
C28 H28A 0.9500 . ?
C29 C30 1.399(8) . ?
C29 H29A 0.9500 . ?
C30 H30A 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 N3 151.7(2) . . ?
N2 Fe1 N1 77.9(2) . . ?
N3 Fe1 N1 86.9(2) . . ?
N2 Fe1 N5 115.88(19) . . ?
N3 Fe1 N5 86.65(19) . . ?
N1 Fe1 N5 87.25(19) . . ?
N2 Fe1 N4 86.7(2) . . ?
N3 Fe1 N4 78.3(2) . . ?
N1 Fe1 N4 115.2(2) . . ?
N5 Fe1 N4 151.8(2) . . ?
N2 Fe1 N6 87.1(2) . . ?
N3 Fe1 N6 115.6(2) . . ?
N1 Fe1 N6 151.93(19) . . ?
N5 Fe1 N6 78.07(19) . . ?
N4 Fe1 N6 87.0(2) . . ?
N1 O1 B1 112.5(4) . . ?
N2 O2 B2 111.2(4) . . ?
N3 O3 B1 112.2(4) . . ?
N4 O4 B2 113.4(4) . . ?
N5 O5 B1 111.5(4) . . ?
N6 O6 B2 111.5(4) . . ?
C1 N1 O1 117.1(5) . . ?
C1 N1 Fe1 119.2(4) . . ?
O1 N1 Fe1 122.0(3) . . ?
C2 N2 O2 115.3(5) . . ?
C2 N2 Fe1 120.3(4) . . ?
O2 N2 Fe1 122.8(3) . . ?
C3 N3 O3 116.9(5) . . ?
C3 N3 Fe1 118.6(4) . . ?
O3 N3 Fe1 122.4(3) . . ?
C4 N4 O4 118.0(5) . . ?
C4 N4 Fe1 119.1(4) . . ?
O4 N4 Fe1 121.2(3) . . ?
C5 N5 O5 116.3(4) . . ?
C5 N5 Fe1 119.4(4) . . ?
O5 N5 Fe1 122.8(3) . . ?
C6 N6 O6 115.7(5) . . ?
C6 N6 Fe1 119.4(4) . . ?
O6 N6 Fe1 122.3(3) . . ?
F1 B1 O3 109.5(5) . . ?
F1 B1 O5 107.7(5) . . ?
O3 B1 O5 111.3(5) . . ?
F1 B1 O1 107.4(5) . . ?
O3 B1 O1 111.2(5) . . ?
O5 B1 O1 109.6(5) . . ?
F2 B2 O4 108.4(5) . . ?
F2 B2 O2 108.0(5) . . ?
O4 B2 O2 112.2(5) . . ?
F2 B2 O6 106.7(5) . . ?
O4 B2 O6 110.9(5) . . ?
O2 B2 O6 110.4(5) . . ?
N1 C1 C2 111.6(5) . . ?
N1 C1 C1 125.5(6) . 2_655 ?
C2 C1 C1 122.9(6) . 2_655 ?
N2 C2 C1 110.2(5) . . ?
N2 C2 H2A 124.9 . . ?
C1 C2 H2A 124.9 . . ?
N3 C3 C4 111.7(5) . . ?
N3 C3 C7 123.9(6) . . ?
C4 C3 C7 124.3(5) . . ?
N4 C4 C3 111.0(5) . . ?
N4 C4 C13 125.5(6) . . ?
C3 C4 C13 123.5(5) . . ?
N5 C5 C6 110.9(5) . . ?
N5 C5 C19 125.5(5) . . ?
C6 C5 C19 123.4(5) . . ?
N6 C6 C25 125.9(5) . . ?
N6 C6 C5 110.7(5) . . ?
C25 C6 C5 122.9(5) . . ?
C12 C7 C8 119.0(6) . . ?
C12 C7 C3 119.9(7) . . ?
C8 C7 C3 121.2(6) . . ?
C9 C8 C7 121.8(7) . . ?
C9 C8 H8A 119.1 . . ?
C7 C8 H8A 119.1 . . ?
C8 C9 C10 117.5(8) . . ?
C8 C9 H9A 121.3 . . ?
C10 C9 H9A 121.3 . . ?
C11 C10 C9 120.5(6) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C12 121.1(7) . . ?
C10 C11 H11A 119.4 . . ?
C12 C11 H11A 119.4 . . ?
C7 C12 C11 120.1(8) . . ?
C7 C12 H12A 119.9 . . ?
C11 C12 H12A 119.9 . . ?
C14 C13 C18 119.0(6) . . ?
C14 C13 C4 120.0(6) . . ?
C18 C13 C4 121.1(6) . . ?
C15 C14 C13 119.0(7) . . ?
C15 C14 H14A 120.5 . . ?
C13 C14 H14A 120.5 . . ?
C14 C15 C16 121.5(7) . . ?
C14 C15 H15A 119.2 . . ?
C16 C15 H15A 119.2 . . ?
C17 C16 C15 118.5(7) . . ?
C17 C16 H16A 120.8 . . ?
C15 C16 H16A 120.8 . . ?
C18 C17 C16 121.9(9) . . ?
C18 C17 H17A 119.1 . . ?
C16 C17 H17A 119.1 . . ?
C17 C18 C13 120.1(8) . . ?
C17 C18 H18A 120.0 . . ?
C13 C18 H18A 120.0 . . ?
C20 C19 C24 119.7(6) . . ?
C20 C19 C5 119.4(5) . . ?
C24 C19 C5 120.8(5) . . ?
C21 C20 C19 121.2(7) . . ?
C21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
C20 C21 C22 119.1(7) . . ?
C20 C21 H21A 120.5 . . ?
C22 C21 H21A 120.5 . . ?
C23 C22 C21 121.3(7) . . ?
C23 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C22 C23 C24 120.0(7) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C23 C24 C19 118.5(6) . . ?
C23 C24 H24A 120.7 . . ?
C19 C24 H24A 120.7 . . ?
C26 C25 C30 118.7(5) . . ?
C26 C25 C6 122.8(5) . . ?
C30 C25 C6 118.6(5) . . ?
C27 C26 C25 120.7(6) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C28 C27 C26 120.6(6) . . ?
C28 C27 H27A 119.7 . . ?
C26 C27 H27A 119.7 . . ?
C27 C28 C29 120.0(6) . . ?
C27 C28 H28A 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C28 C29 C30 120.1(6) . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C29 C30 C25 119.9(5) . . ?
C29 C30 H30A 120.0 . . ?
C25 C30 H30A 120.0 . . ?

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 153.3(5) . . . . ?
B1 O1 N1 Fe1 -12.0(5) . . . . ?
N2 Fe1 N1 C1 2.6(4) . . . . ?
N3 Fe1 N1 C1 158.6(4) . . . . ?
N5 Fe1 N1 C1 -114.6(4) . . . . ?
N4 Fe1 N1 C1 83.1(4) . . . . ?
N6 Fe1 N1 C1 -56.6(6) . . . . ?
N2 Fe1 N1 O1 167.6(4) . . . . ?
N3 Fe1 N1 O1 -36.4(4) . . . . ?
N5 Fe1 N1 O1 50.4(4) . . . . ?
N4 Fe1 N1 O1 -111.9(4) . . . . ?
N6 Fe1 N1 O1 108.4(5) . . . . ?
B2 O2 N2 C2 151.2(5) . . . . ?
B2 O2 N2 Fe1 -14.4(6) . . . . ?
N3 Fe1 N2 C2 -55.0(6) . . . . ?
N1 Fe1 N2 C2 3.8(4) . . . . ?
N5 Fe1 N2 C2 84.7(5) . . . . ?
N4 Fe1 N2 C2 -112.8(5) . . . . ?
N6 Fe1 N2 C2 160.0(4) . . . . ?
N3 Fe1 N2 O2 109.9(5) . . . . ?
N1 Fe1 N2 O2 168.7(4) . . . . ?
N5 Fe1 N2 O2 -110.4(4) . . . . ?
N4 Fe1 N2 O2 52.1(4) . . . . ?
N6 Fe1 N2 O2 -35.1(4) . . . . ?
B1 O3 N3 C3 149.8(5) . . . . ?
B1 O3 N3 Fe1 -13.6(6) . . . . ?
N2 Fe1 N3 C3 -54.4(7) . . . . ?
N1 Fe1 N3 C3 -111.3(5) . . . . ?
N5 Fe1 N3 C3 161.3(5) . . . . ?
N4 Fe1 N3 C3 5.3(4) . . . . ?
N6 Fe1 N3 C3 86.2(5) . . . . ?
N2 Fe1 N3 O3 108.8(5) . . . . ?
N1 Fe1 N3 O3 51.8(4) . . . . ?
N5 Fe1 N3 O3 -35.6(4) . . . . ?
N4 Fe1 N3 O3 168.4(4) . . . . ?
N6 Fe1 N3 O3 -110.7(4) . . . . ?
B2 O4 N4 C4 153.5(5) . . . . ?
B2 O4 N4 Fe1 -11.5(6) . . . . ?
N2 Fe1 N4 C4 158.4(5) . . . . ?
N3 Fe1 N4 C4 2.6(4) . . . . ?
N1 Fe1 N4 C4 83.4(5) . . . . ?
N5 Fe1 N4 C4 -56.7(7) . . . . ?
N6 Fe1 N4 C4 -114.3(5) . . . . ?
N2 Fe1 N4 O4 -36.9(4) . . . . ?
N3 Fe1 N4 O4 167.3(4) . . . . ?
N1 Fe1 N4 O4 -111.8(4) . . . . ?
N5 Fe1 N4 O4 108.1(5) . . . . ?
N6 Fe1 N4 O4 50.4(4) . . . . ?
B1 O5 N5 C5 151.4(5) . . . . ?
B1 O5 N5 Fe1 -14.4(5) . . . . ?
N2 Fe1 N5 C5 84.1(4) . . . . ?
N3 Fe1 N5 C5 -113.9(4) . . . . ?
N1 Fe1 N5 C5 159.1(4) . . . . ?
N4 Fe1 N5 C5 -56.4(6) . . . . ?
N6 Fe1 N5 C5 3.2(4) . . . . ?
N2 Fe1 N5 O5 -110.6(4) . . . . ?
N3 Fe1 N5 O5 51.5(4) . . . . ?
N1 Fe1 N5 O5 -35.5(4) . . . . ?
N4 Fe1 N5 O5 109.0(5) . . . . ?
N6 Fe1 N5 O5 168.6(4) . . . . ?
B2 O6 N6 C6 150.8(5) . . . . ?
B2 O6 N6 Fe1 -11.2(5) . . . . ?
N2 Fe1 N6 C6 -111.8(4) . . . . ?
N3 Fe1 N6 C6 85.8(4) . . . . ?
N1 Fe1 N6 C6 -54.5(6) . . . . ?
N5 Fe1 N6 C6 5.4(4) . . . . ?
N4 Fe1 N6 C6 161.3(4) . . . . ?
N2 Fe1 N6 O6 49.5(4) . . . . ?
N3 Fe1 N6 O6 -112.9(4) . . . . ?
N1 Fe1 N6 O6 106.8(5) . . . . ?
N5 Fe1 N6 O6 166.7(4) . . . . ?
N4 Fe1 N6 O6 -37.3(4) . . . . ?
N3 O3 B1 F1 -171.8(4) . . . . ?
N3 O3 B1 O5 69.2(6) . . . . ?
N3 O3 B1 O1 -53.4(6) . . . . ?
N5 O5 B1 F1 -173.5(4) . . . . ?
N5 O5 B1 O3 -53.5(6) . . . . ?
N5 O5 B1 O1 70.0(5) . . . . ?
N1 O1 B1 F1 -172.0(4) . . . . ?
N1 O1 B1 O3 68.3(6) . . . . ?
N1 O1 B1 O5 -55.3(6) . . . . ?
N4 O4 B2 F2 -172.6(4) . . . . ?
N4 O4 B2 O2 68.1(6) . . . . ?
N4 O4 B2 O6 -55.8(6) . . . . ?
N2 O2 B2 F2 -172.6(5) . . . . ?
N2 O2 B2 O4 -53.1(6) . . . . ?
N2 O2 B2 O6 71.1(6) . . . . ?
N6 O6 B2 F2 -173.8(4) . . . . ?
N6 O6 B2 O4 68.3(6) . . . . ?
N6 O6 B2 O2 -56.6(6) . . . . ?
O1 N1 C1 C2 -173.2(4) . . . . ?
Fe1 N1 C1 C2 -7.5(6) . . . . ?
O1 N1 C1 C1 5.7(6) . . . 2_655 ?
Fe1 N1 C1 C1 171.37(17) . . . 2_655 ?
O2 N2 C2 C1 -174.4(4) . . . . ?
Fe1 N2 C2 C1 -8.5(6) . . . . ?
N1 C1 C2 N2 9.8(7) . . . . ?
C1 C1 C2 N2 -169.1(3) 2_655 . . . ?
O3 N3 C3 C4 -175.2(5) . . . . ?
Fe1 N3 C3 C4 -11.1(6) . . . . ?
O3 N3 C3 C7 1.0(8) . . . . ?
Fe1 N3 C3 C7 165.0(5) . . . . ?
O4 N4 C4 C3 -174.0(5) . . . . ?
Fe1 N4 C4 C3 -8.8(7) . . . . ?
O4 N4 C4 C13 4.3(8) . . . . ?
Fe1 N4 C4 C13 169.6(4) . . . . ?
N3 C3 C4 N4 12.3(7) . . . . ?
C7 C3 C4 N4 -163.8(5) . . . . ?
N3 C3 C4 C13 -166.1(5) . . . . ?
C7 C3 C4 C13 17.8(9) . . . . ?
O5 N5 C5 C6 -176.2(4) . . . . ?
Fe1 N5 C5 C6 -9.9(6) . . . . ?
O5 N5 C5 C19 -1.1(7) . . . . ?
Fe1 N5 C5 C19 165.2(4) . . . . ?
O6 N6 C6 C25 -1.9(8) . . . . ?
Fe1 N6 C6 C25 160.6(4) . . . . ?
O6 N6 C6 C5 -174.2(4) . . . . ?
Fe1 N6 C6 C5 -11.7(6) . . . . ?
N5 C5 C6 N6 13.3(6) . . . . ?
C19 C5 C6 N6 -162.0(5) . . . . ?
N5 C5 C6 C25 -159.3(5) . . . . ?
C19 C5 C6 C25 25.5(8) . . . . ?
N3 C3 C7 C12 -136.0(6) . . . . ?
C4 C3 C7 C12 39.6(9) . . . . ?
N3 C3 C7 C8 43.5(9) . . . . ?
C4 C3 C7 C8 -140.8(6) . . . . ?
C12 C7 C8 C9 -1.9(9) . . . . ?
C3 C7 C8 C9 178.6(6) . . . . ?
C7 C8 C9 C10 0.3(9) . . . . ?
C8 C9 C10 C11 0.6(10) . . . . ?
C9 C10 C11 C12 0.0(10) . . . . ?
C8 C7 C12 C11 2.5(9) . . . . ?
C3 C7 C12 C11 -177.9(6) . . . . ?
C10 C11 C12 C7 -1.6(10) . . . . ?
N4 C4 C13 C14 -137.0(7) . . . . ?
C3 C4 C13 C14 41.2(9) . . . . ?
N4 C4 C13 C18 43.7(9) . . . . ?
C3 C4 C13 C18 -138.1(7) . . . . ?
C18 C13 C14 C15 2.0(10) . . . . ?
C4 C13 C14 C15 -177.3(6) . . . . ?
C13 C14 C15 C16 -0.8(10) . . . . ?
C14 C15 C16 C17 0.3(12) . . . . ?
C15 C16 C17 C18 -1.1(14) . . . . ?
C16 C17 C18 C13 2.4(13) . . . . ?
C14 C13 C18 C17 -2.8(11) . . . . ?
C4 C13 C18 C17 176.5(7) . . . . ?
N5 C5 C19 C20 -138.9(6) . . . . ?
C6 C5 C19 C20 35.6(8) . . . . ?
N5 C5 C19 C24 42.6(8) . . . . ?
C6 C5 C19 C24 -142.9(5) . . . . ?
C24 C19 C20 C21 -0.3(9) . . . . ?
C5 C19 C20 C21 -178.8(6) . . . . ?
C19 C20 C21 C22 2.7(10) . . . . ?
C20 C21 C22 C23 -2.9(11) . . . . ?
C21 C22 C23 C24 0.7(10) . . . . ?
C22 C23 C24 C19 1.7(9) . . . . ?
C20 C19 C24 C23 -1.9(8) . . . . ?
C5 C19 C24 C23 176.6(5) . . . . ?
N6 C6 C25 C26 47.7(8) . . . . ?
C5 C6 C25 C26 -140.9(6) . . . . ?
N6 C6 C25 C30 -134.1(6) . . . . ?
C5 C6 C25 C30 37.3(8) . . . . ?
C30 C25 C26 C27 0.5(9) . . . . ?
C6 C25 C26 C27 178.7(6) . . . . ?
C25 C26 C27 C28 -0.1(10) . . . . ?
C26 C27 C28 C29 -0.2(10) . . . . ?
C27 C28 C29 C30 0.0(10) . . . . ?
C28 C29 C30 C25 0.4(9) . . . . ?
C26 C25 C30 C29 -0.6(8) . . . . ?
C6 C25 C30 C29 -179.0(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.897
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.109
_database_code_depnum_ccdc_archive 'CCDC 1004069'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_sh143

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H40 B4 F4 Fe2 I2 N12 O12, 6(C6 H5 Cl)'
_chemical_formula_sum            'C96 H70 B4 Cl6 F4 Fe2 I2 N12 O12'
_chemical_formula_weight         2281.08

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'
I I -0.4742 1.8119 '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   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   33.569(4)
_cell_length_b                   17.048(2)
_cell_length_c                   23.737(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 128.290(3)
_cell_angle_gamma                90.00
_cell_volume                     10662(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      30.79

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4568
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1995a)'

_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         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            67324
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         26.00
_reflns_number_total             10433
_reflns_number_gt                8069
_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, 1998b)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'

_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)+(0.1200P)²+150.0000P] 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         10433
_refine_ls_number_parameters     560
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0802
_refine_ls_wR_factor_ref         0.2284
_refine_ls_wR_factor_gt          0.2145
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.000
_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
I1 I 0.47521(2) 0.30604(3) 0.30602(3) 0.05479(19) Uani 1 1 d . . .
Fe1 Fe 0.37617(3) 0.52257(4) 0.15834(4) 0.02355(19) Uani 1 1 d . . .
F1 F 0.29101(14) 0.35110(18) 0.17988(18) 0.0346(7) Uani 1 1 d . . .
F2 F 0.46116(12) 0.69352(17) 0.13635(18) 0.0306(7) Uani 1 1 d . . .
N1 N 0.40204(19) 0.4362(3) 0.2236(2) 0.0292(10) Uani 1 1 d . . .
N2 N 0.44205(18) 0.5111(2) 0.1842(2) 0.0259(9) Uani 1 1 d . . .
N3 N 0.33091(17) 0.5422(3) 0.1806(2) 0.0257(9) Uani 1 1 d . . .
N4 N 0.39731(17) 0.6245(2) 0.2011(2) 0.0250(9) Uani 1 1 d . . .
N5 N 0.32519(18) 0.4528(2) 0.0862(2) 0.0254(9) Uani 1 1 d . . .
N6 N 0.35596(17) 0.5719(2) 0.0721(2) 0.0228(9) Uani 1 1 d . . .
O1 O 0.37237(16) 0.3910(2) 0.2320(2) 0.0319(9) Uani 1 1 d . . .
O2 O 0.46347(14) 0.5646(2) 0.1683(2) 0.0269(8) Uani 1 1 d . . .
O3 O 0.30129(16) 0.4845(2) 0.1774(2) 0.0307(8) Uani 1 1 d . . .
O4 O 0.43009(14) 0.6696(2) 0.1984(2) 0.0269(8) Uani 1 1 d . . .
O5 O 0.30565(15) 0.3932(2) 0.1019(2) 0.0292(8) Uani 1 1 d . . .
O6 O 0.38397(14) 0.6315(2) 0.07296(19) 0.0248(7) Uani 1 1 d . . .
B1 B 0.3177(3) 0.4053(4) 0.1734(4) 0.0300(13) Uani 1 1 d . . .
B2 B 0.4347(2) 0.6406(3) 0.1441(3) 0.0270(12) Uani 1 1 d . . .
C1 C 0.4470(2) 0.4092(3) 0.2506(3) 0.0305(12) Uani 1 1 d . . .
C2 C 0.4726(2) 0.4583(3) 0.2322(3) 0.0288(11) Uani 1 1 d . . .
C3 C 0.3344(2) 0.6081(3) 0.2112(3) 0.0265(11) Uani 1 1 d . . .
C4 C 0.3720(2) 0.6603(3) 0.2184(3) 0.0254(10) Uani 1 1 d . . .
C5 C 0.2998(2) 0.4708(3) 0.0183(3) 0.0245(10) Uani 1 1 d . . .
C6 C 0.3210(2) 0.5399(3) 0.0095(3) 0.0231(10) Uani 1 1 d . . .
C7 C 0.3046(2) 0.6269(3) 0.2361(3) 0.0299(12) Uani 1 1 d . . .
C8 C 0.2524(3) 0.6121(3) 0.1916(4) 0.0362(13) Uani 1 1 d . . .
H8A H 0.2363 0.5880 0.1461 0.043 Uiso 1 1 calc R . .
C9 C 0.2240(3) 0.6326(4) 0.2139(5) 0.0486(18) Uani 1 1 d . . .
H9A H 0.1884 0.6235 0.1839 0.058 Uiso 1 1 calc R . .
C10 C 0.2492(4) 0.6672(4) 0.2819(5) 0.057(2) Uani 1 1 d . . .
H10A H 0.2302 0.6813 0.2978 0.068 Uiso 1 1 calc R . .
C11 C 0.3002(4) 0.6809(4) 0.3256(4) 0.0501(19) Uani 1 1 d . . .
H11A H 0.3162 0.7042 0.3714 0.060 Uiso 1 1 calc R . .
C12 C 0.3286(3) 0.6612(3) 0.3036(3) 0.0394(14) Uani 1 1 d . . .
H12A H 0.3641 0.6708 0.3340 0.047 Uiso 1 1 calc R . .
C13 C 0.3788(2) 0.7435(3) 0.2400(3) 0.0281(11) Uani 1 1 d . . .
C14 C 0.4273(2) 0.7738(3) 0.2911(3) 0.0338(12) Uani 1 1 d . . .
H14A H 0.4562 0.7410 0.3125 0.041 Uiso 1 1 calc R . .
C15 C 0.4330(3) 0.8526(4) 0.3107(4) 0.0441(15) Uani 1 1 d . . .
H15A H 0.4659 0.8737 0.3455 0.053 Uiso 1 1 calc R . .
C16 C 0.3907(3) 0.9000(4) 0.2792(4) 0.0487(17) Uani 1 1 d . . .
H16A H 0.3947 0.9538 0.2922 0.058 Uiso 1 1 calc R . .
C17 C 0.3424(3) 0.8693(4) 0.2289(4) 0.0472(16) Uani 1 1 d . . .
H17A H 0.3135 0.9019 0.2081 0.057 Uiso 1 1 calc R . .
C18 C 0.3365(2) 0.7911(3) 0.2089(3) 0.0358(13) Uani 1 1 d . . .
H18A H 0.3035 0.7702 0.1740 0.043 Uiso 1 1 calc R . .
C19 C 0.2539(2) 0.4285(3) -0.0414(3) 0.0255(11) Uani 1 1 d . . .
C20 C 0.2535(2) 0.3468(3) -0.0445(3) 0.0329(12) Uani 1 1 d . . .
H20A H 0.2830 0.3178 -0.0087 0.040 Uiso 1 1 calc R . .
C21 C 0.2101(3) 0.3082(4) -0.0998(4) 0.0431(16) Uani 1 1 d . . .
H21A H 0.2100 0.2526 -0.1020 0.052 Uiso 1 1 calc R . .
C22 C 0.1673(3) 0.3494(4) -0.1517(4) 0.0468(17) Uani 1 1 d . . .
H22A H 0.1377 0.3221 -0.1893 0.056 Uiso 1 1 calc R . .
C23 C 0.1671(3) 0.4301(5) -0.1493(4) 0.0489(16) Uani 1 1 d . . .
H23A H 0.1374 0.4586 -0.1851 0.059 Uiso 1 1 calc R . .
C24 C 0.2110(2) 0.4699(4) -0.0940(3) 0.0362(13) Uani 1 1 d . . .
H24A H 0.2113 0.5256 -0.0926 0.043 Uiso 1 1 calc R . .
C25 C 0.3068(2) 0.5680(3) -0.0593(3) 0.0252(10) Uani 1 1 d . . .
C26 C 0.2993(2) 0.5153(3) -0.1100(3) 0.0294(11) Uani 1 1 d . . .
H26A H 0.3021 0.4605 -0.1009 0.035 Uiso 1 1 calc R . .
C27 C 0.2877(3) 0.5424(4) -0.1733(3) 0.0374(13) Uani 1 1 d . . .
H27A H 0.2834 0.5061 -0.2071 0.045 Uiso 1 1 calc R . .
C28 C 0.2823(3) 0.6218(4) -0.1881(3) 0.0425(15) Uani 1 1 d . . .
H28A H 0.2743 0.6402 -0.2318 0.051 Uiso 1 1 calc R . .
C29 C 0.2887(3) 0.6745(4) -0.1384(3) 0.0391(14) Uani 1 1 d . . .
H29A H 0.2845 0.7290 -0.1487 0.047 Uiso 1 1 calc R . .
C30 C 0.3009(2) 0.6487(3) -0.0746(3) 0.0280(11) Uani 1 1 d . . .
H30A H 0.3054 0.6852 -0.0409 0.034 Uiso 1 1 calc R . .
Cl1 Cl 0.42053(10) 0.57670(14) 0.53294(11) 0.0716(7) Uani 1 1 d . . .
C1S C 0.43648(19) 0.5713(3) 0.4771(2) 0.0463(16) Uani 1 1 d G . .
C2S C 0.42047(17) 0.5069(2) 0.4320(2) 0.0436(15) Uani 1 1 d G . .
H2SA H 0.4009 0.4669 0.4322 0.052 Uiso 1 1 calc R . .
C3S C 0.43312(19) 0.5009(2) 0.3863(2) 0.0548(18) Uani 1 1 d G . .
H3SA H 0.4222 0.4569 0.3555 0.066 Uiso 1 1 calc R . .
C4S C 0.46178(19) 0.5594(3) 0.3859(2) 0.058(2) Uani 1 1 d G . .
H4SA H 0.4704 0.5554 0.3548 0.070 Uiso 1 1 calc R . .
C5S C 0.47779(18) 0.6239(3) 0.4311(3) 0.0536(19) Uani 1 1 d G . .
H5SA H 0.4974 0.6639 0.4308 0.064 Uiso 1 1 calc R . .
C6S C 0.4651(2) 0.6298(2) 0.4767(2) 0.0556(19) Uani 1 1 d G . .
H6SA H 0.4761 0.6739 0.5076 0.067 Uiso 1 1 calc R . .
Cl3 Cl 0.11358(13) 0.2505(2) -0.08479(17) 0.0883(11) Uani 0.80 1 d P A 1
C13S C 0.1240(3) 0.3035(4) -0.0160(3) 0.061(3) Uani 0.80 1 d PG A 1
C14S C 0.0870(2) 0.3042(5) -0.0067(4) 0.077(4) Uani 0.80 1 d PG A 1
H14B H 0.0561 0.2763 -0.0391 0.092 Uiso 0.80 1 calc PR A 1
C15S C 0.0952(3) 0.3456(6) 0.0501(5) 0.083(4) Uani 0.80 1 d PG A 1
H15B H 0.0699 0.3461 0.0565 0.100 Uiso 0.80 1 calc PR A 1
C16S C 0.1403(3) 0.3864(5) 0.0975(4) 0.083(4) Uani 0.80 1 d PG A 1
H16B H 0.1459 0.4147 0.1363 0.099 Uiso 0.80 1 calc PR A 1
C17S C 0.1773(2) 0.3857(4) 0.0881(4) 0.075(3) Uani 0.80 1 d PG A 1
H17B H 0.2082 0.4135 0.1205 0.090 Uiso 0.80 1 calc PR A 1
C18S C 0.1691(2) 0.3442(4) 0.0314(4) 0.059(3) Uani 0.80 1 d PG A 1
H18B H 0.1944 0.3437 0.0250 0.071 Uiso 0.80 1 calc PR A 1
Cl2 Cl 0.72779(17) 0.84522(18) 0.5166(2) 0.0901(9) Uani 0.80 1 d P B 2
C7S C 0.6661(3) 0.8808(5) 0.4619(5) 0.0901(9) Uani 0.80 1 d PG B 2
C8S C 0.6549(4) 0.9547(4) 0.4735(4) 0.0901(9) Uani 0.80 1 d PG B 2
H8SA H 0.6809 0.9853 0.5132 0.108 Uiso 0.80 1 calc PR B 2
C9S C 0.6057(4) 0.9838(4) 0.4270(5) 0.0901(9) Uani 0.80 1 d PG B 2
H9SA H 0.5980 1.0342 0.4349 0.108 Uiso 0.80 1 calc PR B 2
C10S C 0.5677(3) 0.9390(5) 0.3689(4) 0.0901(9) Uani 0.80 1 d PG B 2
H10B H 0.5341 0.9588 0.3371 0.108 Uiso 0.80 1 calc PR B 2
C11S C 0.5789(4) 0.8651(4) 0.3573(4) 0.0901(9) Uani 0.80 1 d PG B 2
H11B H 0.5530 0.8345 0.3176 0.108 Uiso 0.80 1 calc PR B 2
C12S C 0.6281(4) 0.8360(4) 0.4038(5) 0.0901(9) Uani 0.80 1 d PG B 2
H12B H 0.6358 0.7856 0.3958 0.108 Uiso 0.80 1 calc PR B 2
Cl4 Cl 0.4581(2) 0.1057(3) 0.3435(3) 0.0607(10) Uiso 0.40 1 d P C 3
C19S C 0.4367(6) 0.1337(8) 0.3891(7) 0.0607(10) Uiso 0.40 1 d PG C 3
C20S C 0.4482(6) 0.0808(6) 0.4419(7) 0.0607(10) Uiso 0.40 1 d PG C 3
H20B H 0.4601 0.0298 0.4433 0.073 Uiso 0.40 1 calc PR C 3
C21S C 0.4422(6) 0.1026(7) 0.4927(6) 0.0607(10) Uiso 0.40 1 d PG C 3
H21B H 0.4501 0.0664 0.5288 0.073 Uiso 0.40 1 calc PR C 3
C22S C 0.4247(6) 0.1772(8) 0.4907(6) 0.0607(10) Uiso 0.40 1 d PG C 3
H22B H 0.4206 0.1920 0.5255 0.073 Uiso 0.40 1 calc PR C 3
C23S C 0.4132(5) 0.2301(6) 0.4380(7) 0.0607(10) Uiso 0.40 1 d PG C 3
H23B H 0.4012 0.2811 0.4366 0.073 Uiso 0.40 1 calc PR C 3
C24S C 0.4192(6) 0.2084(7) 0.3872(6) 0.0607(10) Uiso 0.40 1 d PG C 3
H24B H 0.4113 0.2445 0.3511 0.073 Uiso 0.40 1 calc PR C 3


_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
I1 C1 2.044(5) . ?
Fe1 N2 1.904(5) . ?
Fe1 N6 1.908(4) . ?
Fe1 N5 1.909(4) . ?
Fe1 N1 1.912(5) . ?
Fe1 N4 1.914(4) . ?
Fe1 N3 1.922(4) . ?
F1 B1 1.358(7) . ?
F2 B2 1.356(7) . ?
N1 C1 1.303(8) . ?
N1 O1 1.367(6) . ?
N2 C2 1.309(7) . ?
N2 O2 1.351(5) . ?
N3 C3 1.304(7) . ?
N3 O3 1.367(6) . ?
N4 C4 1.303(7) . ?
N4 O4 1.376(5) . ?
N5 C5 1.310(7) . ?
N5 O5 1.380(5) . ?
N6 C6 1.311(7) . ?
N6 O6 1.376(5) . ?
O1 B1 1.483(8) . ?
O2 B2 1.501(7) . ?
O3 B1 1.483(7) . ?
O4 B2 1.475(7) . ?
O5 B1 1.497(7) . ?
O6 B2 1.487(7) . ?
C1 C2 1.447(8) . ?
C2 C2 1.474(11) 2_655 ?
C3 C4 1.466(7) . ?
C3 C7 1.478(7) . ?
C4 C13 1.477(7) . ?
C5 C6 1.458(7) . ?
C5 C19 1.481(7) . ?
C6 C25 1.470(7) . ?
C7 C12 1.399(8) . ?
C7 C8 1.399(9) . ?
C8 C9 1.391(9) . ?
C8 H8A 0.9500 . ?
C9 C10 1.406(12) . ?
C9 H9A 0.9500 . ?
C10 C11 1.363(12) . ?
C10 H10A 0.9500 . ?
C11 C12 1.383(9) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.385(8) . ?
C13 C14 1.393(8) . ?
C14 C15 1.395(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.383(10) . ?
C15 H15A 0.9500 . ?
C16 C17 1.387(10) . ?
C16 H16A 0.9500 . ?
C17 C18 1.388(9) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C24 1.380(9) . ?
C19 C20 1.394(7) . ?
C20 C21 1.381(9) . ?
C20 H20A 0.9500 . ?
C21 C22 1.371(11) . ?
C21 H21A 0.9500 . ?
C22 C23 1.378(11) . ?
C22 H22A 0.9500 . ?
C23 C24 1.399(9) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.395(7) . ?
C25 C30 1.404(7) . ?
C26 C27 1.379(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.382(9) . ?
C27 H27A 0.9500 . ?
C28 C29 1.389(9) . ?
C28 H28A 0.9500 . ?
C29 C30 1.373(8) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
Cl1 C1S 1.711(4) . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
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 . ?
Cl3 C13S 1.701(7) . ?
C13S C14S 1.3900 . ?
C13S C18S 1.3900 . ?
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 . ?
Cl2 C7S 1.735(9) . ?
C7S C8S 1.3900 . ?
C7S C12S 1.3900 . ?
C8S C9S 1.3900 . ?
C8S H8SA 0.9500 . ?
C9S C10S 1.3900 . ?
C9S H9SA 0.9500 . ?
C10S C11S 1.3900 . ?
C10S H10B 0.9500 . ?
C11S C12S 1.3900 . ?
C11S H11B 0.9500 . ?
C12S H12B 0.9500 . ?
Cl4 C19S 1.699(11) . ?
C19S C20S 1.3900 . ?
C19S C24S 1.3900 . ?
C20S C21S 1.3900 . ?
C20S H20B 0.9500 . ?
C21S C22S 1.3900 . ?
C21S H21B 0.9500 . ?
C22S C23S 1.3900 . ?
C22S H22B 0.9500 . ?
C23S C24S 1.3900 . ?
C23S H23B 0.9500 . ?
C24S H24B 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 N6 87.75(18) . . ?
N2 Fe1 N5 116.26(19) . . ?
N6 Fe1 N5 77.72(18) . . ?
N2 Fe1 N1 78.81(19) . . ?
N6 Fe1 N1 152.86(19) . . ?
N5 Fe1 N1 87.19(19) . . ?
N2 Fe1 N4 86.96(19) . . ?
N6 Fe1 N4 86.40(18) . . ?
N5 Fe1 N4 150.9(2) . . ?
N1 Fe1 N4 115.93(19) . . ?
N2 Fe1 N3 152.56(19) . . ?
N6 Fe1 N3 113.74(19) . . ?
N5 Fe1 N3 86.13(19) . . ?
N1 Fe1 N3 87.19(19) . . ?
N4 Fe1 N3 78.05(18) . . ?
C1 N1 O1 117.1(4) . . ?
C1 N1 Fe1 118.4(4) . . ?
O1 N1 Fe1 123.0(4) . . ?
C2 N2 O2 116.2(5) . . ?
C2 N2 Fe1 118.5(4) . . ?
O2 N2 Fe1 123.6(3) . . ?
C3 N3 O3 117.5(4) . . ?
C3 N3 Fe1 119.4(4) . . ?
O3 N3 Fe1 122.1(3) . . ?
C4 N4 O4 116.8(4) . . ?
C4 N4 Fe1 119.5(4) . . ?
O4 N4 Fe1 121.8(3) . . ?
C5 N5 O5 116.6(4) . . ?
C5 N5 Fe1 119.7(3) . . ?
O5 N5 Fe1 121.9(3) . . ?
C6 N6 O6 116.6(4) . . ?
C6 N6 Fe1 120.4(3) . . ?
O6 N6 Fe1 121.6(3) . . ?
N1 O1 B1 111.3(4) . . ?
N2 O2 B2 111.2(4) . . ?
N3 O3 B1 111.9(4) . . ?
N4 O4 B2 111.9(4) . . ?
N5 O5 B1 111.5(4) . . ?
N6 O6 B2 112.7(4) . . ?
F1 B1 O3 108.4(5) . . ?
F1 B1 O1 107.7(5) . . ?
O3 B1 O1 112.5(5) . . ?
F1 B1 O5 107.5(5) . . ?
O3 B1 O5 110.3(5) . . ?
O1 B1 O5 110.3(4) . . ?
F2 B2 O4 109.1(4) . . ?
F2 B2 O6 107.5(4) . . ?
O4 B2 O6 111.1(5) . . ?
F2 B2 O2 107.9(5) . . ?
O4 B2 O2 110.2(4) . . ?
O6 B2 O2 111.0(4) . . ?
N1 C1 C2 111.8(5) . . ?
N1 C1 I1 123.6(4) . . ?
C2 C1 I1 124.5(4) . . ?
N2 C2 C1 111.7(5) . . ?
N2 C2 C2 121.6(4) . 2_655 ?
C1 C2 C2 126.3(5) . 2_655 ?
N3 C3 C4 111.2(5) . . ?
N3 C3 C7 124.1(5) . . ?
C4 C3 C7 124.7(5) . . ?
N4 C4 C3 111.2(5) . . ?
N4 C4 C13 124.6(5) . . ?
C3 C4 C13 124.1(5) . . ?
N5 C5 C6 111.2(5) . . ?
N5 C5 C19 124.2(4) . . ?
C6 C5 C19 124.6(5) . . ?
N6 C6 C5 110.4(4) . . ?
N6 C6 C25 124.7(4) . . ?
C5 C6 C25 124.9(5) . . ?
C12 C7 C8 120.2(6) . . ?
C12 C7 C3 119.8(6) . . ?
C8 C7 C3 120.0(5) . . ?
C9 C8 C7 120.0(6) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C8 C9 C10 118.5(7) . . ?
C8 C9 H9A 120.8 . . ?
C10 C9 H9A 120.8 . . ?
C11 C10 C9 121.6(6) . . ?
C11 C10 H10A 119.2 . . ?
C9 C10 H10A 119.2 . . ?
C10 C11 C12 120.4(7) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C11 C12 C7 119.5(7) . . ?
C11 C12 H12A 120.3 . . ?
C7 C12 H12A 120.3 . . ?
C18 C13 C14 120.4(5) . . ?
C18 C13 C4 119.4(5) . . ?
C14 C13 C4 120.2(5) . . ?
C13 C14 C15 119.4(6) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
C16 C15 C14 120.0(6) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C15 C16 C17 120.4(6) . . ?
C15 C16 H16A 119.8 . . ?
C17 C16 H16A 119.8 . . ?
C16 C17 C18 119.9(6) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C13 C18 C17 119.9(6) . . ?
C13 C18 H18A 120.1 . . ?
C17 C18 H18A 120.1 . . ?
C24 C19 C20 119.5(5) . . ?
C24 C19 C5 120.0(5) . . ?
C20 C19 C5 120.5(5) . . ?
C21 C20 C19 119.7(6) . . ?
C21 C20 H20A 120.1 . . ?
C19 C20 H20A 120.1 . . ?
C22 C21 C20 120.7(6) . . ?
C22 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C21 C22 C23 120.2(6) . . ?
C21 C22 H22A 119.9 . . ?
C23 C22 H22A 119.9 . . ?
C22 C23 C24 119.6(7) . . ?
C22 C23 H23A 120.2 . . ?
C24 C23 H23A 120.2 . . ?
C19 C24 C23 120.2(6) . . ?
C19 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C26 C25 C30 119.2(5) . . ?
C26 C25 C6 120.6(5) . . ?
C30 C25 C6 120.2(5) . . ?
C27 C26 C25 120.2(5) . . ?
C27 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C26 C27 C28 120.6(5) . . ?
C26 C27 H27A 119.7 . . ?
C28 C27 H27A 119.7 . . ?
C27 C28 C29 119.4(5) . . ?
C27 C28 H28A 120.3 . . ?
C29 C28 H28A 120.3 . . ?
C30 C29 C28 120.9(6) . . ?
C30 C29 H29A 119.6 . . ?
C28 C29 H29A 119.6 . . ?
C29 C30 C25 119.8(5) . . ?
C29 C30 H30A 120.1 . . ?
C25 C30 H30A 120.1 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S Cl1 118.9(3) . . ?
C6S C1S Cl1 121.1(3) . . ?
C1S C2S C3S 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C2S C3S C4S 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C3S 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 . . ?
C14S C13S C18S 120.0 . . ?
C14S C13S Cl3 119.0(4) . . ?
C18S C13S Cl3 121.0(4) . . ?
C13S C14S C15S 120.0 . . ?
C13S C14S H14B 120.0 . . ?
C15S C14S H14B 120.0 . . ?
C16S C15S C14S 120.0 . . ?
C16S C15S H15B 120.0 . . ?
C14S C15S H15B 120.0 . . ?
C17S C16S C15S 120.0 . . ?
C17S C16S H16B 120.0 . . ?
C15S C16S H16B 120.0 . . ?
C16S C17S C18S 120.0 . . ?
C16S C17S H17B 120.0 . . ?
C18S C17S H17B 120.0 . . ?
C17S C18S C13S 120.0 . . ?
C17S C18S H18B 120.0 . . ?
C13S C18S H18B 120.0 . . ?
C8S C7S C12S 120.0 . . ?
C8S C7S Cl2 120.9(5) . . ?
C12S C7S Cl2 119.1(5) . . ?
C9S C8S C7S 120.0 . . ?
C9S C8S H8SA 120.0 . . ?
C7S 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 H10B 120.0 . . ?
C9S C10S H10B 120.0 . . ?
C10S C11S C12S 120.0 . . ?
C10S C11S H11B 120.0 . . ?
C12S C11S H11B 120.0 . . ?
C11S C12S C7S 120.0 . . ?
C11S C12S H12B 120.0 . . ?
C7S C12S H12B 120.0 . . ?
C20S C19S C24S 120.0 . . ?
C20S C19S Cl4 113.6(8) . . ?
C24S C19S Cl4 125.0(8) . . ?
C19S C20S C21S 120.0 . . ?
C19S C20S H20B 120.0 . . ?
C21S C20S H20B 120.0 . . ?
C22S C21S C20S 120.0 . . ?
C22S C21S H21B 120.0 . . ?
C20S C21S H21B 120.0 . . ?
C21S C22S C23S 120.0 . . ?
C21S C22S H22B 120.0 . . ?
C23S C22S H22B 120.0 . . ?
C24S C23S C22S 120.0 . . ?
C24S C23S H23B 120.0 . . ?
C22S C23S H23B 120.0 . . ?
C23S C24S C19S 120.0 . . ?
C23S C24S H24B 120.0 . . ?
C19S C24S H24B 120.0 . . ?

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
N2 Fe1 N1 C1 -2.9(4) . . . . ?
N6 Fe1 N1 C1 58.9(7) . . . . ?
N5 Fe1 N1 C1 114.6(4) . . . . ?
N4 Fe1 N1 C1 -83.9(4) . . . . ?
N3 Fe1 N1 C1 -159.1(4) . . . . ?
N2 Fe1 N1 O1 -168.8(4) . . . . ?
N6 Fe1 N1 O1 -107.1(5) . . . . ?
N5 Fe1 N1 O1 -51.4(4) . . . . ?
N4 Fe1 N1 O1 110.2(4) . . . . ?
N3 Fe1 N1 O1 34.9(4) . . . . ?
N6 Fe1 N2 C2 -159.6(4) . . . . ?
N5 Fe1 N2 C2 -84.5(4) . . . . ?
N1 Fe1 N2 C2 -3.3(4) . . . . ?
N4 Fe1 N2 C2 113.9(4) . . . . ?
N3 Fe1 N2 C2 57.4(6) . . . . ?
N6 Fe1 N2 O2 35.4(4) . . . . ?
N5 Fe1 N2 O2 110.5(4) . . . . ?
N1 Fe1 N2 O2 -168.3(4) . . . . ?
N4 Fe1 N2 O2 -51.1(4) . . . . ?
N3 Fe1 N2 O2 -107.6(5) . . . . ?
N2 Fe1 N3 C3 58.3(6) . . . . ?
N6 Fe1 N3 C3 -80.6(4) . . . . ?
N5 Fe1 N3 C3 -155.4(4) . . . . ?
N1 Fe1 N3 C3 117.2(4) . . . . ?
N4 Fe1 N3 C3 0.0(4) . . . . ?
N2 Fe1 N3 O3 -109.8(5) . . . . ?
N6 Fe1 N3 O3 111.3(4) . . . . ?
N5 Fe1 N3 O3 36.5(4) . . . . ?
N1 Fe1 N3 O3 -50.9(4) . . . . ?
N4 Fe1 N3 O3 -168.1(4) . . . . ?
N2 Fe1 N4 C4 -162.1(4) . . . . ?
N6 Fe1 N4 C4 109.9(4) . . . . ?
N5 Fe1 N4 C4 53.3(6) . . . . ?
N1 Fe1 N4 C4 -86.1(4) . . . . ?
N3 Fe1 N4 C4 -5.3(4) . . . . ?
N2 Fe1 N4 O4 34.1(4) . . . . ?
N6 Fe1 N4 O4 -53.8(4) . . . . ?
N5 Fe1 N4 O4 -110.4(5) . . . . ?
N1 Fe1 N4 O4 110.1(4) . . . . ?
N3 Fe1 N4 O4 -169.0(4) . . . . ?
N2 Fe1 N5 C5 -85.7(4) . . . . ?
N6 Fe1 N5 C5 -4.5(4) . . . . ?
N1 Fe1 N5 C5 -161.8(4) . . . . ?
N4 Fe1 N5 C5 54.0(6) . . . . ?
N3 Fe1 N5 C5 110.8(4) . . . . ?
N2 Fe1 N5 O5 109.6(4) . . . . ?
N6 Fe1 N5 O5 -169.2(4) . . . . ?
N1 Fe1 N5 O5 33.5(4) . . . . ?
N4 Fe1 N5 O5 -110.7(5) . . . . ?
N3 Fe1 N5 O5 -53.9(4) . . . . ?
N2 Fe1 N6 C6 116.8(4) . . . . ?
N5 Fe1 N6 C6 -0.7(4) . . . . ?
N1 Fe1 N6 C6 57.0(6) . . . . ?
N4 Fe1 N6 C6 -156.1(4) . . . . ?
N3 Fe1 N6 C6 -80.9(4) . . . . ?
N2 Fe1 N6 O6 -49.3(4) . . . . ?
N5 Fe1 N6 O6 -166.8(4) . . . . ?
N1 Fe1 N6 O6 -109.1(5) . . . . ?
N4 Fe1 N6 O6 37.8(4) . . . . ?
N3 Fe1 N6 O6 113.1(3) . . . . ?
C1 N1 O1 B1 -152.7(5) . . . . ?
Fe1 N1 O1 B1 13.5(5) . . . . ?
C2 N2 O2 B2 -152.0(5) . . . . ?
Fe1 N2 O2 B2 13.3(5) . . . . ?
C3 N3 O3 B1 -154.0(5) . . . . ?
Fe1 N3 O3 B1 14.3(6) . . . . ?
C4 N4 O4 B2 -148.6(5) . . . . ?
Fe1 N4 O4 B2 15.6(5) . . . . ?
C5 N5 O5 B1 -148.9(5) . . . . ?
Fe1 N5 O5 B1 16.3(6) . . . . ?
C6 N6 O6 B2 -155.0(4) . . . . ?
Fe1 N6 O6 B2 11.5(5) . . . . ?
N3 O3 B1 F1 172.2(4) . . . . ?
N3 O3 B1 O1 53.2(5) . . . . ?
N3 O3 B1 O5 -70.3(6) . . . . ?
N1 O1 B1 F1 171.7(4) . . . . ?
N1 O1 B1 O3 -68.9(5) . . . . ?
N1 O1 B1 O5 54.7(5) . . . . ?
N5 O5 B1 F1 171.2(4) . . . . ?
N5 O5 B1 O3 53.1(6) . . . . ?
N5 O5 B1 O1 -71.7(5) . . . . ?
N4 O4 B2 F2 170.9(4) . . . . ?
N4 O4 B2 O6 52.6(5) . . . . ?
N4 O4 B2 O2 -70.8(5) . . . . ?
N6 O6 B2 F2 172.4(4) . . . . ?
N6 O6 B2 O4 -68.3(5) . . . . ?
N6 O6 B2 O2 54.6(5) . . . . ?
N2 O2 B2 F2 173.8(4) . . . . ?
N2 O2 B2 O4 54.8(5) . . . . ?
N2 O2 B2 O6 -68.7(5) . . . . ?
O1 N1 C1 C2 174.4(4) . . . . ?
Fe1 N1 C1 C2 7.6(6) . . . . ?
O1 N1 C1 I1 -1.7(7) . . . . ?
Fe1 N1 C1 I1 -168.5(3) . . . . ?
O2 N2 C2 C1 174.1(4) . . . . ?
Fe1 N2 C2 C1 8.0(6) . . . . ?
O2 N2 C2 C2 1.1(8) . . . 2_655 ?
Fe1 N2 C2 C2 -165.1(5) . . . 2_655 ?
N1 C1 C2 N2 -9.7(7) . . . . ?
I1 C1 C2 N2 166.3(4) . . . . ?
N1 C1 C2 C2 162.9(5) . . . 2_655 ?
I1 C1 C2 C2 -21.0(8) . . . 2_655 ?
O3 N3 C3 C4 173.1(4) . . . . ?
Fe1 N3 C3 C4 4.4(6) . . . . ?
O3 N3 C3 C7 -6.2(8) . . . . ?
Fe1 N3 C3 C7 -174.8(4) . . . . ?
O4 N4 C4 C3 173.4(4) . . . . ?
Fe1 N4 C4 C3 8.8(6) . . . . ?
O4 N4 C4 C13 -4.5(7) . . . . ?
Fe1 N4 C4 C13 -169.1(4) . . . . ?
N3 C3 C4 N4 -8.1(6) . . . . ?
C7 C3 C4 N4 171.1(5) . . . . ?
N3 C3 C4 C13 169.7(5) . . . . ?
C7 C3 C4 C13 -11.1(8) . . . . ?
O5 N5 C5 C6 173.6(4) . . . . ?
Fe1 N5 C5 C6 8.1(6) . . . . ?
O5 N5 C5 C19 -3.6(7) . . . . ?
Fe1 N5 C5 C19 -169.1(4) . . . . ?
O6 N6 C6 C5 171.7(4) . . . . ?
Fe1 N6 C6 C5 4.9(6) . . . . ?
O6 N6 C6 C25 -6.0(7) . . . . ?
Fe1 N6 C6 C25 -172.7(4) . . . . ?
N5 C5 C6 N6 -7.9(6) . . . . ?
C19 C5 C6 N6 169.2(5) . . . . ?
N5 C5 C6 C25 169.7(5) . . . . ?
C19 C5 C6 C25 -13.2(8) . . . . ?
N3 C3 C7 C12 135.1(6) . . . . ?
C4 C3 C7 C12 -44.0(8) . . . . ?
N3 C3 C7 C8 -46.4(8) . . . . ?
C4 C3 C7 C8 134.4(6) . . . . ?
C12 C7 C8 C9 1.0(8) . . . . ?
C3 C7 C8 C9 -177.5(5) . . . . ?
C7 C8 C9 C10 -0.8(9) . . . . ?
C8 C9 C10 C11 0.2(10) . . . . ?
C9 C10 C11 C12 0.3(10) . . . . ?
C10 C11 C12 C7 -0.1(9) . . . . ?
C8 C7 C12 C11 -0.6(8) . . . . ?
C3 C7 C12 C11 177.9(5) . . . . ?
N4 C4 C13 C18 132.1(6) . . . . ?
C3 C4 C13 C18 -45.5(8) . . . . ?
N4 C4 C13 C14 -47.9(8) . . . . ?
C3 C4 C13 C14 134.5(6) . . . . ?
C18 C13 C14 C15 -0.2(9) . . . . ?
C4 C13 C14 C15 179.8(6) . . . . ?
C13 C14 C15 C16 -0.1(10) . . . . ?
C14 C15 C16 C17 0.8(11) . . . . ?
C15 C16 C17 C18 -1.2(12) . . . . ?
C14 C13 C18 C17 -0.2(9) . . . . ?
C4 C13 C18 C17 179.8(6) . . . . ?
C16 C17 C18 C13 0.9(11) . . . . ?
N5 C5 C19 C24 131.1(6) . . . . ?
C6 C5 C19 C24 -45.7(7) . . . . ?
N5 C5 C19 C20 -48.2(7) . . . . ?
C6 C5 C19 C20 135.0(5) . . . . ?
C24 C19 C20 C21 -0.5(8) . . . . ?
C5 C19 C20 C21 178.9(5) . . . . ?
C19 C20 C21 C22 -0.2(9) . . . . ?
C20 C21 C22 C23 0.3(10) . . . . ?
C21 C22 C23 C24 0.4(10) . . . . ?
C20 C19 C24 C23 1.2(9) . . . . ?
C5 C19 C24 C23 -178.2(5) . . . . ?
C22 C23 C24 C19 -1.1(10) . . . . ?
N6 C6 C25 C26 136.4(6) . . . . ?
C5 C6 C25 C26 -40.9(8) . . . . ?
N6 C6 C25 C30 -43.3(8) . . . . ?
C5 C6 C25 C30 139.4(5) . . . . ?
C30 C25 C26 C27 2.0(8) . . . . ?
C6 C25 C26 C27 -177.7(5) . . . . ?
C25 C26 C27 C28 -1.5(10) . . . . ?
C26 C27 C28 C29 0.1(10) . . . . ?
C27 C28 C29 C30 0.9(11) . . . . ?
C28 C29 C30 C25 -0.5(10) . . . . ?
C26 C25 C30 C29 -1.0(9) . . . . ?
C6 C25 C30 C29 178.7(5) . . . . ?
C6S C1S C2S C3S 0.0 . . . . ?
Cl1 C1S C2S C3S -179.7(4) . . . . ?
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 . . . . ?
Cl1 C1S C6S C5S 179.7(4) . . . . ?
C18S C13S C14S C15S 0.0 . . . . ?
Cl3 C13S C14S C15S 178.6(6) . . . . ?
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 . . . . ?
Cl3 C13S C18S C17S -178.6(6) . . . . ?
C12S C7S C8S C9S 0.0 . . . . ?
Cl2 C7S C8S C9S 176.9(6) . . . . ?
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 . . . . ?
Cl2 C7S C12S C11S -176.9(6) . . . . ?
C24S C19S C20S C21S 0.0 . . . . ?
Cl4 C19S C20S C21S 167.3(11) . . . . ?
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 . . . . ?
Cl4 C19S C24S C23S -165.7(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.480
_refine_diff_density_min         -1.701
_refine_diff_density_rms         0.158
_database_code_depnum_ccdc_archive 'CCDC 1004070'
