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

#######################################################################
#
#                 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
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  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_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H28 Fe N6 S, 2(B F4)'
_chemical_formula_sum            'C29 H28 B2 F8 Fe N6 S'
_chemical_formula_weight         722.10

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   10.6689(2)
_cell_length_b                   12.0355(2)
_cell_length_c                   13.0403(3)
_cell_angle_alpha                80.5885(18)
_cell_angle_beta                 88.0024(18)
_cell_angle_gamma                68.543(2)
_cell_volume                     1536.85(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    18499
_cell_measurement_theta_min      1.84
_cell_measurement_theta_max      27.6

_exptl_crystal_description       'irregular shape'
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Goniometer KM4/Xcalibur, detector: Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.989
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35673
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         27.50
_reflns_number_total             7051
_reflns_number_gt                6258
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (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)+(0.0489P)²+0.9082P] 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         7051
_refine_ls_number_parameters     425
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0325
_refine_ls_wR_factor_ref         0.0905
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_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 0.60600(2) 0.273893(19) 0.296428(16) 0.01444(7) Uani 1 1 d . . .
S1 S 0.69563(4) 0.35887(3) 0.15776(3) 0.01682(9) Uani 1 1 d . . .
C1 C 1.06236(18) 0.32952(18) 0.04810(14) 0.0284(4) Uani 1 1 d . . .
C2 C 0.91955(17) 0.38418(16) 0.06798(14) 0.0246(3) Uani 1 1 d . . .
H2A H 0.8664 0.3955 0.0038 0.030 Uiso 1 1 calc R . .
H2B H 0.9004 0.4648 0.0875 0.030 Uiso 1 1 calc R . .
C3 C 0.87655(15) 0.30470(15) 0.15564(13) 0.0213(3) Uani 1 1 d . . .
H3A H 0.9133 0.3081 0.2233 0.026 Uiso 1 1 calc R . .
H3B H 0.9124 0.2196 0.1438 0.026 Uiso 1 1 calc R . .
C4 C 0.64954(16) 0.30669(14) 0.05018(12) 0.0193(3) Uani 1 1 d . . .
C5 C 0.74104(18) 0.23732(16) -0.01437(13) 0.0257(3) Uani 1 1 d . . .
H5 H 0.8351 0.2143 -0.0023 0.031 Uiso 1 1 calc R . .
C6 C 0.6940(2) 0.20190(18) -0.09663(14) 0.0308(4) Uani 1 1 d . . .
H6 H 0.7560 0.1536 -0.1404 0.037 Uiso 1 1 calc R . .
C7 C 0.5571(2) 0.23671(18) -0.11496(14) 0.0307(4) Uani 1 1 d . . .
H7 H 0.5253 0.2143 -0.1726 0.037 Uiso 1 1 calc R . .
C8 C 0.46595(18) 0.30404(16) -0.04970(13) 0.0250(3) Uani 1 1 d . . .
H8 H 0.3720 0.3273 -0.0627 0.030 Uiso 1 1 calc R . .
C9 C 0.51088(16) 0.33809(14) 0.03502(12) 0.0196(3) Uani 1 1 d . . .
C10 C 0.41363(16) 0.39882(14) 0.11337(12) 0.0195(3) Uani 1 1 d . . .
H10A H 0.4272 0.4736 0.1230 0.023 Uiso 1 1 calc R . .
H10B H 0.3201 0.4216 0.0873 0.023 Uiso 1 1 calc R . .
C11 C 0.42207(16) 0.19859(14) 0.20059(12) 0.0188(3) Uani 1 1 d . . .
H11A H 0.3725 0.1715 0.2588 0.023 Uiso 1 1 calc R . .
H11B H 0.3708 0.2112 0.1351 0.023 Uiso 1 1 calc R . .
C12 C 0.55989(16) 0.10376(14) 0.19615(12) 0.0189(3) Uani 1 1 d . . .
C13 C 0.58270(19) 0.00407(16) 0.14699(14) 0.0266(4) Uani 1 1 d . . .
H13 H 0.5109 -0.0046 0.1121 0.032 Uiso 1 1 calc R . .
C14 C 0.7116(2) -0.08243(17) 0.14963(15) 0.0324(4) Uani 1 1 d . . .
H14 H 0.7291 -0.1518 0.1175 0.039 Uiso 1 1 calc R . .
C15 C 0.81426(19) -0.06663(16) 0.19949(15) 0.0291(4) Uani 1 1 d . . .
H15 H 0.9034 -0.1246 0.2016 0.035 Uiso 1 1 calc R . .
C16 C 0.78589(17) 0.03468(15) 0.24649(13) 0.0221(3) Uani 1 1 d . . .
H16 H 0.8570 0.0455 0.2805 0.027 Uiso 1 1 calc R . .
C17 C 0.33818(15) 0.37688(14) 0.29425(12) 0.0191(3) Uani 1 1 d . . .
H17 H 0.2419 0.4076 0.2699 0.023 Uiso 1 1 calc R . .
C18 C 0.38292(16) 0.47594(14) 0.31823(12) 0.0197(3) Uani 1 1 d . . .
C19 C 0.29831(18) 0.59035(15) 0.33312(13) 0.0253(3) Uani 1 1 d . . .
H19 H 0.2034 0.6156 0.3241 0.030 Uiso 1 1 calc R . .
C20 C 0.3565(2) 0.66705(16) 0.36169(14) 0.0295(4) Uani 1 1 d . . .
H20 H 0.3017 0.7462 0.3728 0.035 Uiso 1 1 calc R . .
C21 C 0.4951(2) 0.62708(16) 0.37388(14) 0.0280(4) Uani 1 1 d . . .
H21 H 0.5360 0.6786 0.3939 0.034 Uiso 1 1 calc R . .
C22 C 0.57371(18) 0.51227(15) 0.35685(13) 0.0227(3) Uani 1 1 d . . .
H22 H 0.6689 0.4860 0.3640 0.027 Uiso 1 1 calc R . .
C23 C 0.36649(16) 0.28652(14) 0.39309(12) 0.0189(3) Uani 1 1 d . . .
C24 C 0.27095(18) 0.27355(16) 0.46266(14) 0.0250(3) Uani 1 1 d . . .
H24 H 0.1781 0.3210 0.4496 0.030 Uiso 1 1 calc R . .
C25 C 0.31444(19) 0.18893(17) 0.55261(14) 0.0269(4) Uani 1 1 d . . .
H25 H 0.2516 0.1782 0.6030 0.032 Uiso 1 1 calc R . .
C26 C 0.45043(19) 0.12052(15) 0.56784(13) 0.0246(3) Uani 1 1 d . . .
H26 H 0.4815 0.0610 0.6282 0.030 Uiso 1 1 calc R . .
C27 C 0.54106(17) 0.13919(14) 0.49465(12) 0.0204(3) Uani 1 1 d . . .
H27 H 0.6343 0.0922 0.5058 0.024 Uiso 1 1 calc R . .
C28 C 0.85147(16) 0.22095(15) 0.43745(12) 0.0207(3) Uani 1 1 d . . .
C29 C 0.96527(18) 0.20587(18) 0.50444(14) 0.0282(4) Uani 1 1 d . . .
H29A H 1.0496 0.1700 0.4691 0.042 Uiso 1 1 calc R . .
H29B H 0.9641 0.1525 0.5696 0.042 Uiso 1 1 calc R . .
H29C H 0.9585 0.2849 0.5196 0.042 Uiso 1 1 calc R . .
N1 N 1.17324(17) 0.28559(19) 0.02994(13) 0.0402(4) Uani 1 1 d . . .
N2 N 0.43474(13) 0.31530(11) 0.21584(10) 0.0164(3) Uani 1 1 d . . .
N3 N 0.66026(13) 0.11874(12) 0.24558(10) 0.0174(3) Uani 1 1 d . . .
N4 N 0.51802(13) 0.43685(12) 0.33025(10) 0.0181(3) Uani 1 1 d . . .
N5 N 0.50017(13) 0.22187(12) 0.40882(10) 0.0168(3) Uani 1 1 d . . .
N6 N 0.76217(13) 0.23525(12) 0.38471(10) 0.0191(3) Uani 1 1 d . . .
B1 B 0.1759(2) 0.03274(18) 0.29392(18) 0.0283(4) Uani 1 1 d . . .
F1 F 0.08982(13) 0.01339(15) 0.22834(14) 0.0627(5) Uani 1 1 d . . .
F2 F 0.16292(14) -0.01900(12) 0.39581(12) 0.0565(4) Uani 1 1 d . . .
F3 F 0.30820(10) -0.01960(10) 0.26499(10) 0.0358(3) Uani 1 1 d . . .
F4 F 0.14258(11) 0.15563(10) 0.29071(9) 0.0343(3) Uani 1 1 d . . .
B2 B 0.0640(2) 0.4387(2) 0.7214(2) 0.0358(5) Uani 1 1 d . . .
F5 F 0.0458(2) 0.54776(14) 0.66004(14) 0.0821(6) Uani 1 1 d . . .
F6 F 0.04271(14) 0.36016(13) 0.66396(12) 0.0553(4) Uani 1 1 d . . .
F7 F 0.19167(13) 0.39086(15) 0.76467(12) 0.0557(4) Uani 1 1 d . . .
F8 F -0.02987(14) 0.45890(16) 0.80075(12) 0.0622(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 1.9260(14) . ?
Fe1 N4 1.9569(13) . ?
Fe1 N3 1.9619(13) . ?
Fe1 N5 1.9790(13) . ?
Fe1 N2 1.9969(13) . ?
Fe1 S1 2.2848(4) . ?
S1 C4 1.7794(16) . ?
S1 C3 1.7981(16) . ?
C1 N1 1.140(2) . ?
C1 C2 1.455(2) . ?
C2 C3 1.536(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.391(2) . ?
C4 C9 1.399(2) . ?
C5 C6 1.389(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.395(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.507(2) . ?
C10 N2 1.5042(19) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.502(2) . ?
C11 N2 1.5044(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N3 1.350(2) . ?
C12 C13 1.392(2) . ?
C13 C14 1.386(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.384(2) . ?
C15 H15 0.9500 . ?
C16 N3 1.351(2) . ?
C16 H16 0.9500 . ?
C17 C23 1.505(2) . ?
C17 N2 1.5073(19) . ?
C17 C18 1.515(2) . ?
C17 H17 1.0000 . ?
C18 N4 1.349(2) . ?
C18 C19 1.384(2) . ?
C19 C20 1.387(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(2) . ?
C21 H21 0.9500 . ?
C22 N4 1.345(2) . ?
C22 H22 0.9500 . ?
C23 N5 1.356(2) . ?
C23 C24 1.376(2) . ?
C24 C25 1.389(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(2) . ?
C26 H26 0.9500 . ?
C27 N5 1.336(2) . ?
C27 H27 0.9500 . ?
C28 N6 1.139(2) . ?
C28 C29 1.460(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
B1 F1 1.381(2) . ?
B1 F4 1.383(2) . ?
B1 F3 1.386(2) . ?
B1 F2 1.397(3) . ?
B2 F7 1.371(3) . ?
B2 F5 1.371(3) . ?
B2 F6 1.381(3) . ?
B2 F8 1.402(3) . ?

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 N4 94.41(6) . . ?
N6 Fe1 N3 97.35(6) . . ?
N4 Fe1 N3 168.23(6) . . ?
N6 Fe1 N5 94.24(5) . . ?
N4 Fe1 N5 86.41(5) . . ?
N3 Fe1 N5 92.09(5) . . ?
N6 Fe1 N2 175.10(5) . . ?
N4 Fe1 N2 83.35(5) . . ?
N3 Fe1 N2 84.88(5) . . ?
N5 Fe1 N2 81.29(5) . . ?
N6 Fe1 S1 93.13(4) . . ?
N4 Fe1 S1 87.26(4) . . ?
N3 Fe1 S1 92.70(4) . . ?
N5 Fe1 S1 170.63(4) . . ?
N2 Fe1 S1 91.12(4) . . ?
C4 S1 C3 103.90(8) . . ?
C4 S1 Fe1 103.60(5) . . ?
C3 S1 Fe1 115.81(6) . . ?
N1 C1 C2 177.9(2) . . ?
C1 C2 C3 111.15(14) . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C2 C3 S1 109.01(11) . . ?
C2 C3 H3A 109.9 . . ?
S1 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
S1 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C5 C4 C9 120.74(15) . . ?
C5 C4 S1 124.33(13) . . ?
C9 C4 S1 114.91(12) . . ?
C6 C5 C4 119.57(17) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C5 120.15(17) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 120.30(16) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C9 120.58(16) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C4 118.57(15) . . ?
C8 C9 C10 120.95(15) . . ?
C4 C9 C10 120.32(14) . . ?
N2 C10 C9 110.40(12) . . ?
N2 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
N2 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 N2 109.58(12) . . ?
C12 C11 H11A 109.8 . . ?
N2 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
N2 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
N3 C12 C13 121.69(15) . . ?
N3 C12 C11 116.05(13) . . ?
C13 C12 C11 122.23(15) . . ?
C14 C13 C12 119.06(17) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C15 C14 C13 119.21(16) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 119.23(17) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
N3 C16 C15 122.06(16) . . ?
N3 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C23 C17 N2 106.16(12) . . ?
C23 C17 C18 104.93(13) . . ?
N2 C17 C18 106.14(12) . . ?
C23 C17 H17 113.0 . . ?
N2 C17 H17 113.0 . . ?
C18 C17 H17 113.0 . . ?
N4 C18 C19 122.84(15) . . ?
N4 C18 C17 111.46(13) . . ?
C19 C18 C17 125.58(15) . . ?
C18 C19 C20 117.86(16) . . ?
C18 C19 H19 121.1 . . ?
C20 C19 H19 121.1 . . ?
C21 C20 C19 119.34(16) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C22 C21 C20 119.85(16) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
N4 C22 C21 121.18(16) . . ?
N4 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
N5 C23 C24 123.17(15) . . ?
N5 C23 C17 111.69(13) . . ?
C24 C23 C17 125.07(15) . . ?
C23 C24 C25 117.95(16) . . ?
C23 C24 H24 121.0 . . ?
C25 C24 H24 121.0 . . ?
C26 C25 C24 119.13(16) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C27 119.71(16) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
N5 C27 C26 121.46(16) . . ?
N5 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
N6 C28 C29 178.57(18) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C10 N2 C11 109.83(12) . . ?
C10 N2 C17 110.20(12) . . ?
C11 N2 C17 112.53(12) . . ?
C10 N2 Fe1 118.12(9) . . ?
C11 N2 Fe1 107.69(9) . . ?
C17 N2 Fe1 98.07(9) . . ?
C12 N3 C16 118.74(14) . . ?
C12 N3 Fe1 113.73(10) . . ?
C16 N3 Fe1 127.21(11) . . ?
C22 N4 C18 118.92(14) . . ?
C22 N4 Fe1 129.23(12) . . ?
C18 N4 Fe1 111.74(10) . . ?
C27 N5 C23 118.54(14) . . ?
C27 N5 Fe1 130.21(11) . . ?
C23 N5 Fe1 111.21(10) . . ?
C28 N6 Fe1 175.10(13) . . ?
F1 B1 F4 109.65(16) . . ?
F1 B1 F3 110.28(16) . . ?
F4 B1 F3 110.05(16) . . ?
F1 B1 F2 109.52(18) . . ?
F4 B1 F2 108.46(17) . . ?
F3 B1 F2 108.85(16) . . ?
F7 B2 F5 109.3(2) . . ?
F7 B2 F6 110.63(18) . . ?
F5 B2 F6 110.5(2) . . ?
F7 B2 F8 109.27(19) . . ?
F5 B2 F8 108.3(2) . . ?
F6 B2 F8 108.75(19) . . ?

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
N6 Fe1 S1 C4 138.99(7) . . . . ?
N4 Fe1 S1 C4 -126.74(7) . . . . ?
N3 Fe1 S1 C4 41.48(7) . . . . ?
N2 Fe1 S1 C4 -43.45(7) . . . . ?
N6 Fe1 S1 C3 25.94(7) . . . . ?
N4 Fe1 S1 C3 120.21(7) . . . . ?
N3 Fe1 S1 C3 -71.57(7) . . . . ?
N2 Fe1 S1 C3 -156.49(7) . . . . ?
C1 C2 C3 S1 -167.68(13) . . . . ?
C4 S1 C3 C2 75.95(13) . . . . ?
Fe1 S1 C3 C2 -171.17(10) . . . . ?
C3 S1 C4 C5 1.56(16) . . . . ?
Fe1 S1 C4 C5 -119.86(14) . . . . ?
C3 S1 C4 C9 -179.94(12) . . . . ?
Fe1 S1 C4 C9 58.64(12) . . . . ?
C9 C4 C5 C6 1.9(3) . . . . ?
S1 C4 C5 C6 -179.68(14) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
C5 C6 C7 C8 -1.9(3) . . . . ?
C6 C7 C8 C9 0.3(3) . . . . ?
C7 C8 C9 C4 2.4(2) . . . . ?
C7 C8 C9 C10 -172.94(15) . . . . ?
C5 C4 C9 C8 -3.5(2) . . . . ?
S1 C4 C9 C8 177.96(12) . . . . ?
C5 C4 C9 C10 171.88(15) . . . . ?
S1 C4 C9 C10 -6.68(19) . . . . ?
C8 C9 C10 N2 110.56(16) . . . . ?
C4 C9 C10 N2 -64.69(18) . . . . ?
N2 C11 C12 N3 25.73(18) . . . . ?
N2 C11 C12 C13 -156.28(15) . . . . ?
N3 C12 C13 C14 0.5(3) . . . . ?
C11 C12 C13 C14 -177.37(16) . . . . ?
C12 C13 C14 C15 -0.9(3) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C14 C15 C16 N3 0.3(3) . . . . ?
C23 C17 C18 N4 68.99(16) . . . . ?
N2 C17 C18 N4 -43.16(17) . . . . ?
C23 C17 C18 C19 -107.04(18) . . . . ?
N2 C17 C18 C19 140.81(16) . . . . ?
N4 C18 C19 C20 0.0(3) . . . . ?
C17 C18 C19 C20 175.57(15) . . . . ?
C18 C19 C20 C21 0.1(3) . . . . ?
C19 C20 C21 C22 0.5(3) . . . . ?
C20 C21 C22 N4 -1.2(3) . . . . ?
N2 C17 C23 N5 38.44(16) . . . . ?
C18 C17 C23 N5 -73.69(15) . . . . ?
N2 C17 C23 C24 -144.55(15) . . . . ?
C18 C17 C23 C24 103.31(17) . . . . ?
N5 C23 C24 C25 -0.7(2) . . . . ?
C17 C23 C24 C25 -177.39(15) . . . . ?
C23 C24 C25 C26 -0.9(2) . . . . ?
C24 C25 C26 C27 1.4(2) . . . . ?
C25 C26 C27 N5 -0.3(2) . . . . ?
C9 C10 N2 C11 -56.03(16) . . . . ?
C9 C10 N2 C17 179.44(12) . . . . ?
C9 C10 N2 Fe1 67.96(14) . . . . ?
C12 C11 N2 C10 99.71(14) . . . . ?
C12 C11 N2 C17 -137.12(13) . . . . ?
C12 C11 N2 Fe1 -30.15(14) . . . . ?
C23 C17 N2 C10 179.68(12) . . . . ?
C18 C17 N2 C10 -69.03(15) . . . . ?
C23 C17 N2 C11 56.72(15) . . . . ?
C18 C17 N2 C11 168.01(12) . . . . ?
C23 C17 N2 Fe1 -56.30(12) . . . . ?
C18 C17 N2 Fe1 54.98(12) . . . . ?
N4 Fe1 N2 C10 76.31(11) . . . . ?
N3 Fe1 N2 C10 -103.42(11) . . . . ?
N5 Fe1 N2 C10 163.67(11) . . . . ?
S1 Fe1 N2 C10 -10.81(10) . . . . ?
N4 Fe1 N2 C11 -158.65(10) . . . . ?
N3 Fe1 N2 C11 21.62(10) . . . . ?
N5 Fe1 N2 C11 -71.29(10) . . . . ?
S1 Fe1 N2 C11 114.24(9) . . . . ?
N4 Fe1 N2 C17 -41.81(9) . . . . ?
N3 Fe1 N2 C17 138.46(9) . . . . ?
N5 Fe1 N2 C17 45.56(9) . . . . ?
S1 Fe1 N2 C17 -128.92(8) . . . . ?
C13 C12 N3 C16 0.4(2) . . . . ?
C11 C12 N3 C16 178.36(13) . . . . ?
C13 C12 N3 Fe1 174.26(12) . . . . ?
C11 C12 N3 Fe1 -7.74(17) . . . . ?
C15 C16 N3 C12 -0.8(2) . . . . ?
C15 C16 N3 Fe1 -173.77(13) . . . . ?
N6 Fe1 N3 C12 167.18(11) . . . . ?
N4 Fe1 N3 C12 -9.8(3) . . . . ?
N5 Fe1 N3 C12 72.63(11) . . . . ?
N2 Fe1 N3 C12 -8.43(11) . . . . ?
S1 Fe1 N3 C12 -99.31(10) . . . . ?
N6 Fe1 N3 C16 -19.53(14) . . . . ?
N4 Fe1 N3 C16 163.5(2) . . . . ?
N5 Fe1 N3 C16 -114.08(13) . . . . ?
N2 Fe1 N3 C16 164.86(14) . . . . ?
S1 Fe1 N3 C16 73.97(13) . . . . ?
C21 C22 N4 C18 1.3(2) . . . . ?
C21 C22 N4 Fe1 177.17(12) . . . . ?
C19 C18 N4 C22 -0.7(2) . . . . ?
C17 C18 N4 C22 -176.84(14) . . . . ?
C19 C18 N4 Fe1 -177.23(13) . . . . ?
C17 C18 N4 Fe1 6.61(16) . . . . ?
N6 Fe1 N4 C22 29.94(15) . . . . ?
N3 Fe1 N4 C22 -153.1(2) . . . . ?
N5 Fe1 N4 C22 123.93(14) . . . . ?
N2 Fe1 N4 C22 -154.44(15) . . . . ?
S1 Fe1 N4 C22 -62.99(14) . . . . ?
N6 Fe1 N4 C18 -153.95(11) . . . . ?
N3 Fe1 N4 C18 23.0(3) . . . . ?
N5 Fe1 N4 C18 -59.97(11) . . . . ?
N2 Fe1 N4 C18 21.67(11) . . . . ?
S1 Fe1 N4 C18 113.12(10) . . . . ?
C26 C27 N5 C23 -1.3(2) . . . . ?
C26 C27 N5 Fe1 176.19(11) . . . . ?
C24 C23 N5 C27 1.9(2) . . . . ?
C17 C23 N5 C27 178.92(13) . . . . ?
C24 C23 N5 Fe1 -176.11(13) . . . . ?
C17 C23 N5 Fe1 0.96(15) . . . . ?
N6 Fe1 N5 C27 -28.01(14) . . . . ?
N4 Fe1 N5 C27 -122.17(14) . . . . ?
N3 Fe1 N5 C27 69.52(14) . . . . ?
N2 Fe1 N5 C27 154.01(14) . . . . ?
N6 Fe1 N5 C23 149.64(10) . . . . ?
N4 Fe1 N5 C23 55.48(10) . . . . ?
N3 Fe1 N5 C23 -112.83(10) . . . . ?
N2 Fe1 N5 C23 -28.34(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.067

_database_code_depnum_ccdc_archive 'CCDC 976172'
#######################################################################
#
#                 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_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H34 F0.67 Fe N7 O S, B F4, C2 H3 N'
_chemical_formula_sum            'C34 H37 B F4.67 Fe N8 O S'
_chemical_formula_weight         761.13

# there is a mixture of F-/N3- (coordinated to Fe)
# based on the occupancy factors, F- is found to be coordinated to
# Fe(II) 67 % of the time.  The azide is found to be coordinated to Fe(II)
# the rest of the time.

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'

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

_cell_length_a                   35.1087(4)
_cell_length_b                   10.08753(9)
_cell_length_c                   19.9277(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7057.59(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17583
_cell_measurement_theta_min      4.42
_cell_measurement_theta_max      71.60

_exptl_crystal_description       lath
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3152
_exptl_absorpt_coefficient_mu    4.546
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.389
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3875
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44026
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.44
_diffrn_reflns_theta_max         71.90
_reflns_number_total             6942
_reflns_number_gt                6307
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (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)+(0.0373P)²+4.7177P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.000065(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6942
_refine_ls_number_parameters     511
_refine_ls_number_restraints     56
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0821
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.024
_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 0.155961(8) 0.14371(3) 0.448471(13) 0.02205(8) Uani 1 1 d . . .
S1 S 0.097427(12) 0.04339(4) 0.51026(2) 0.02432(10) Uani 1 1 d . A .
C1 C 0.12540(5) 0.01335(18) 0.31136(9) 0.0268(4) Uani 1 1 d . . .
H1 H 0.1309 -0.0708 0.3305 0.032 Uiso 1 1 calc R A .
C2 C 0.10904(5) 0.01862(19) 0.24798(9) 0.0300(4) Uani 1 1 d . A .
H2 H 0.1034 -0.0606 0.2241 0.036 Uiso 1 1 calc R . .
C3 C 0.10107(5) 0.14078(19) 0.22021(9) 0.0317(4) Uani 1 1 d . . .
H3 H 0.0898 0.1467 0.1770 0.038 Uiso 1 1 calc R A .
C4 C 0.10967(5) 0.25498(19) 0.25600(9) 0.0308(4) Uani 1 1 d . A .
H4 H 0.1044 0.3401 0.2378 0.037 Uiso 1 1 calc R . .
C5 C 0.12602(5) 0.24179(17) 0.31874(8) 0.0257(3) Uani 1 1 d . . .
C6 C 0.13706(5) 0.35840(17) 0.36307(8) 0.0269(4) Uani 1 1 d . A .
H6 H 0.1255 0.4427 0.3462 0.032 Uiso 1 1 calc R . .
C7 C 0.18015(6) 0.36676(18) 0.36354(9) 0.0313(4) Uani 1 1 d . . .
C8 C 0.20035(7) 0.4622(2) 0.32816(10) 0.0432(5) Uani 1 1 d . A .
H8 H 0.1875 0.5311 0.3048 0.052 Uiso 1 1 calc R . .
C9 C 0.23980(8) 0.4541(3) 0.32782(13) 0.0568(7) Uani 1 1 d . . .
H9 H 0.2545 0.5173 0.3037 0.068 Uiso 1 1 calc R A .
C10 C 0.25741(7) 0.3538(3) 0.36279(14) 0.0585(8) Uani 1 1 d . A .
H10 H 0.2844 0.3461 0.3624 0.070 Uiso 1 1 calc R . .
C11 C 0.23552(6) 0.2641(2) 0.39847(11) 0.0430(5) Uani 1 1 d . . .
H11 H 0.2479 0.1963 0.4234 0.052 Uiso 1 1 calc R A .
C12 C 0.08098(5) 0.31178(16) 0.43118(8) 0.0221(3) Uani 1 1 d . . .
H12A H 0.0744 0.2338 0.4033 0.027 Uiso 1 1 calc R A .
H12B H 0.0696 0.3910 0.4098 0.027 Uiso 1 1 calc R . .
C13 C 0.06392(5) 0.29437(16) 0.50002(8) 0.0215(3) Uani 1 1 d . A .
C14 C 0.04257(5) 0.39773(17) 0.52671(9) 0.0257(3) Uani 1 1 d . . .
H14 H 0.0384 0.4753 0.5007 0.031 Uiso 1 1 calc R A .
C15 C 0.02720(5) 0.38942(19) 0.59079(10) 0.0319(4) Uani 1 1 d . A .
H15 H 0.0127 0.4610 0.6082 0.038 Uiso 1 1 calc R . .
C16 C 0.03300(5) 0.2771(2) 0.62929(9) 0.0333(4) Uani 1 1 d . . .
H16 H 0.0228 0.2719 0.6734 0.040 Uiso 1 1 calc R A .
C17 C 0.05377(5) 0.17211(18) 0.60307(9) 0.0273(4) Uani 1 1 d . A .
H17 H 0.0577 0.0947 0.6293 0.033 Uiso 1 1 calc R . .
C18 C 0.06890(5) 0.17923(16) 0.53860(8) 0.0221(3) Uani 1 1 d . . .
C19 C 0.06518(5) -0.05219(18) 0.45752(9) 0.0290(4) Uani 1 1 d . . .
H19A H 0.0499 0.0094 0.4298 0.035 Uiso 1 1 calc R A .
H19B H 0.0803 -0.1085 0.4268 0.035 Uiso 1 1 calc R . .
C20 C 0.03841(5) -0.13991(17) 0.49815(10) 0.0301(4) Uani 1 1 d . A .
H20A H 0.0219 -0.0833 0.5264 0.036 Uiso 1 1 calc R . .
H20B H 0.0218 -0.1904 0.4671 0.036 Uiso 1 1 calc R . .
C21 C 0.05926(6) -0.23275(18) 0.54106(10) 0.0317(4) Uani 1 1 d . . .
C22 C 0.13558(5) 0.42833(15) 0.48218(8) 0.0229(3) Uani 1 1 d . . .
H22A H 0.1154 0.4962 0.4870 0.028 Uiso 1 1 calc R A .
H22B H 0.1589 0.4730 0.4659 0.028 Uiso 1 1 calc R . .
C23 C 0.14333(5) 0.36546(15) 0.54972(8) 0.0203(3) Uani 1 1 d . A .
C24 C 0.13463(5) 0.43130(16) 0.60833(8) 0.0233(3) Uani 1 1 d . . .
H24 H 0.1229 0.5161 0.6074 0.028 Uiso 1 1 calc R A .
C25 C 0.14351(5) 0.37058(16) 0.66881(9) 0.0251(3) Uani 1 1 d . A .
H25 H 0.1375 0.4135 0.7099 0.030 Uiso 1 1 calc R . .
C26 C 0.16104(5) 0.24807(16) 0.66949(8) 0.0231(3) Uani 1 1 d . . .
H26 H 0.1677 0.2064 0.7106 0.028 Uiso 1 1 calc R A .
C27 C 0.16873(4) 0.18692(16) 0.60797(8) 0.0207(3) Uani 1 1 d . A .
C28 C 0.19903(5) -0.01862(17) 0.65205(9) 0.0259(4) Uani 1 1 d . A .
C29 C 0.21454(6) -0.15285(18) 0.62782(11) 0.0349(4) Uani 1 1 d . . .
C30 C 0.24765(6) -0.13085(19) 0.57917(10) 0.0343(4) Uani 1 1 d . . .
H30A H 0.2676 -0.0789 0.6014 0.052 Uiso 1 1 calc R . .
H30B H 0.2385 -0.0829 0.5396 0.052 Uiso 1 1 calc R . .
H30C H 0.2581 -0.2167 0.5654 0.052 Uiso 1 1 calc R . .
C31 C 0.18245(7) -0.2305(2) 0.59299(18) 0.0665(9) Uani 1 1 d . . .
H31A H 0.1923 -0.3158 0.5771 0.100 Uiso 1 1 calc R . .
H31B H 0.1729 -0.1793 0.5548 0.100 Uiso 1 1 calc R . .
H31C H 0.1617 -0.2460 0.6249 0.100 Uiso 1 1 calc R . .
C32 C 0.22893(8) -0.2299(2) 0.68839(13) 0.0610(8) Uani 1 1 d . . .
H32A H 0.2378 -0.3175 0.6740 0.091 Uiso 1 1 calc R . .
H32B H 0.2082 -0.2402 0.7210 0.091 Uiso 1 1 calc R . .
H32C H 0.2500 -0.1815 0.7093 0.091 Uiso 1 1 calc R . .
N1 N 0.13370(4) 0.12262(14) 0.34641(7) 0.0250(3) Uani 1 1 d . A .
N2 N 0.19726(4) 0.27032(16) 0.39888(8) 0.0317(3) Uani 1 1 d . A .
N3 N 0.12336(4) 0.32736(14) 0.43235(7) 0.0216(3) Uani 1 1 d . A .
N4 N 0.07593(6) -0.30271(16) 0.57532(9) 0.0433(4) Uani 1 1 d . A .
N5 N 0.15980(4) 0.24397(13) 0.54881(6) 0.0196(3) Uani 1 1 d . A .
N6 N 0.18568(4) 0.06211(14) 0.60183(8) 0.0238(3) Uani 1 1 d . . .
H6A H 0.1868(6) 0.033(2) 0.5591(12) 0.037(6) Uiso 1 1 d . . .
O1 O 0.19864(4) 0.01300(13) 0.71111(6) 0.0318(3) Uani 1 1 d . . .
F1 F 0.18763(14) 0.0011(3) 0.4656(2) 0.0338(7) Uani 0.667(3) 1 d PU A 1
N7 N 0.1835(5) -0.0344(11) 0.4640(8) 0.0338(7) Uani 0.333(3) 1 d PU A 2
N8 N 0.17760(15) -0.1509(5) 0.4514(2) 0.0333(12) Uani 0.333(3) 1 d PU A 2
N9 N 0.17460(17) -0.2646(5) 0.4388(3) 0.0414(13) Uani 0.333(3) 1 d PU A 2
B1 B 0.08062(7) -0.3339(2) 0.33205(11) 0.0358(5) Uani 1 1 d . . .
F2 F 0.07166(4) -0.36138(12) 0.39829(6) 0.0483(3) Uani 1 1 d . . .
F3 F 0.11948(4) -0.30832(12) 0.32735(8) 0.0565(4) Uani 1 1 d . . .
F4 F 0.07300(5) -0.44344(13) 0.29285(7) 0.0632(4) Uani 1 1 d . . .
F5 F 0.06054(4) -0.22411(12) 0.31109(7) 0.0557(4) Uani 1 1 d . . .
C1S C -0.0025(10) 0.0295(4) 0.7539(11) 0.039(3) Uani 0.50 1 d PDU B -1
H1S1 H -0.0198 0.1051 0.7490 0.058 Uiso 0.50 1 calc PR B -1
H1S2 H 0.0237 0.0617 0.7578 0.058 Uiso 0.50 1 calc PR B -1
H1S3 H -0.0092 -0.0206 0.7944 0.058 Uiso 0.50 1 calc PR B -1
C2S C -0.00589(11) -0.0595(4) 0.69326(19) 0.0313(8) Uani 0.50 1 d PDU B -1
N1S N -0.00835(11) -0.1286(4) 0.64832(17) 0.0392(8) Uani 0.50 1 d PDU B -1
C3S C 0.0059(5) -0.3963(5) 0.7473(12) 0.071(4) Uani 0.50 1 d PDU C -1
H3S1 H 0.0064 -0.3457 0.7053 0.106 Uiso 0.50 1 calc PR C -1
H3S2 H -0.0169 -0.4523 0.7483 0.106 Uiso 0.50 1 calc PR C -1
H3S3 H 0.0287 -0.4522 0.7501 0.106 Uiso 0.50 1 calc PR C -1
C4S C 0.00514(14) -0.3013(5) 0.8063(3) 0.0560(14) Uani 0.50 1 d PDU C -1
N2S N 0.00760(12) -0.2257(6) 0.8489(2) 0.0568(11) Uani 0.50 1 d PDU C -1


_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 F1 1.850(4) . ?
Fe1 N7 2.063(14) . ?
Fe1 N2 2.1703(16) . ?
Fe1 N1 2.1892(14) . ?
Fe1 N3 2.2012(14) . ?
Fe1 N5 2.2448(13) . ?
Fe1 S1 2.6007(5) . ?
S1 C18 1.7889(17) . ?
S1 C19 1.8209(18) . ?
C1 N1 1.337(2) . ?
C1 C2 1.388(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.379(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(2) . ?
C4 H4 0.9500 . ?
C5 N1 1.350(2) . ?
C5 C6 1.521(2) . ?
C6 N3 1.495(2) . ?
C6 C7 1.515(3) . ?
C6 H6 1.0000 . ?
C7 N2 1.343(3) . ?
C7 C8 1.388(3) . ?
C8 C9 1.388(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(3) . ?
C10 H10 0.9500 . ?
C11 N2 1.345(2) . ?
C11 H11 0.9500 . ?
C12 N3 1.496(2) . ?
C12 C13 1.507(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.390(2) . ?
C13 C18 1.404(2) . ?
C14 C15 1.389(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(2) . ?
C17 H17 0.9500 . ?
C19 C20 1.524(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.464(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 N4 1.143(3) . ?
C22 N3 1.486(2) . ?
C22 C23 1.512(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N5 1.355(2) . ?
C23 C24 1.378(2) . ?
C24 C25 1.387(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(2) . ?
C26 H26 0.9500 . ?
C27 N5 1.349(2) . ?
C27 N6 1.398(2) . ?
C28 O1 1.219(2) . ?
C28 N6 1.373(2) . ?
C28 C29 1.537(2) . ?
C29 C32 1.522(3) . ?
C29 C30 1.530(3) . ?
C29 C31 1.538(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N6 H6A 0.90(2) . ?
N7 N8 1.220(12) . ?
N8 N9 1.179(7) . ?
B1 F5 1.378(3) . ?
B1 F4 1.379(3) . ?
B1 F2 1.385(3) . ?
B1 F3 1.392(3) . ?
C1S C2S 1.511(17) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S N1S 1.138(5) . ?
C3S C4S 1.518(17) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
C4S N2S 1.144(7) . ?

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
F1 Fe1 N7 9.5(5) . . ?
F1 Fe1 N2 98.05(14) . . ?
N7 Fe1 N2 105.6(5) . . ?
F1 Fe1 N1 108.09(14) . . ?
N7 Fe1 N1 102.8(4) . . ?
N2 Fe1 N1 82.68(6) . . ?
F1 Fe1 N3 173.68(12) . . ?
N7 Fe1 N3 176.6(4) . . ?
N2 Fe1 N3 77.62(6) . . ?
N1 Fe1 N3 76.14(5) . . ?
F1 Fe1 N5 98.62(14) . . ?
N7 Fe1 N5 103.3(4) . . ?
N2 Fe1 N5 95.76(5) . . ?
N1 Fe1 N5 153.22(5) . . ?
N3 Fe1 N5 77.41(5) . . ?
F1 Fe1 S1 94.88(14) . . ?
N7 Fe1 S1 87.7(5) . . ?
N2 Fe1 S1 166.53(5) . . ?
N1 Fe1 S1 96.89(4) . . ?
N3 Fe1 S1 89.18(4) . . ?
N5 Fe1 S1 78.52(4) . . ?
C18 S1 C19 103.87(8) . . ?
C18 S1 Fe1 107.09(6) . . ?
C19 S1 Fe1 115.08(6) . . ?
N1 C1 C2 122.26(17) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 118.88(17) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.42(17) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.37(17) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
N1 C5 C4 122.56(16) . . ?
N1 C5 C6 113.61(14) . . ?
C4 C5 C6 123.83(16) . . ?
N3 C6 C7 109.09(14) . . ?
N3 C6 C5 107.00(13) . . ?
C7 C6 C5 107.51(14) . . ?
N3 C6 H6 111.0 . . ?
C7 C6 H6 111.0 . . ?
C5 C6 H6 111.0 . . ?
N2 C7 C8 122.7(2) . . ?
N2 C7 C6 114.18(15) . . ?
C8 C7 C6 123.07(19) . . ?
C9 C8 C7 118.2(2) . . ?
C9 C8 H8 120.9 . . ?
C7 C8 H8 120.9 . . ?
C10 C9 C8 119.3(2) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 119.4(2) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
N2 C11 C10 121.8(2) . . ?
N2 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
N3 C12 C13 113.17(13) . . ?
N3 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
N3 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.8 . . ?
C14 C13 C18 118.58(16) . . ?
C14 C13 C12 118.37(15) . . ?
C18 C13 C12 123.05(15) . . ?
C15 C14 C13 121.07(16) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 120.16(17) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 119.56(17) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 120.56(17) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 120.04(16) . . ?
C17 C18 S1 117.74(13) . . ?
C13 C18 S1 122.05(13) . . ?
C20 C19 S1 112.60(13) . . ?
C20 C19 H19A 109.1 . . ?
S1 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
S1 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C21 C20 C19 111.91(16) . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
N4 C21 C20 178.4(2) . . ?
N3 C22 C23 111.05(13) . . ?
N3 C22 H22A 109.4 . . ?
C23 C22 H22A 109.4 . . ?
N3 C22 H22B 109.4 . . ?
C23 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
N5 C23 C24 122.81(15) . . ?
N5 C23 C22 116.36(14) . . ?
C24 C23 C22 120.82(14) . . ?
C23 C24 C25 118.28(15) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
C26 C25 C24 120.25(15) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 118.18(15) . . ?
C25 C26 H26 120.9 . . ?
C27 C26 H26 120.9 . . ?
N5 C27 N6 113.99(14) . . ?
N5 C27 C26 122.21(14) . . ?
N6 C27 C26 123.79(15) . . ?
O1 C28 N6 123.01(16) . . ?
O1 C28 C29 122.51(16) . . ?
N6 C28 C29 114.48(16) . . ?
C32 C29 C30 108.93(17) . . ?
C32 C29 C28 108.55(18) . . ?
C30 C29 C28 109.91(15) . . ?
C32 C29 C31 109.9(2) . . ?
C30 C29 C31 110.2(2) . . ?
C28 C29 C31 109.33(16) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1 N1 C5 118.51(15) . . ?
C1 N1 Fe1 130.03(12) . . ?
C5 N1 Fe1 111.36(11) . . ?
C7 N2 C11 118.52(18) . . ?
C7 N2 Fe1 111.49(12) . . ?
C11 N2 Fe1 129.99(16) . . ?
C22 N3 C6 112.38(13) . . ?
C22 N3 C12 111.68(13) . . ?
C6 N3 C12 109.12(13) . . ?
C22 N3 Fe1 109.22(10) . . ?
C6 N3 Fe1 98.27(10) . . ?
C12 N3 Fe1 115.52(10) . . ?
C27 N5 C23 118.25(13) . . ?
C27 N5 Fe1 126.89(11) . . ?
C23 N5 Fe1 113.19(10) . . ?
C28 N6 C27 128.00(15) . . ?
C28 N6 H6A 118.6(14) . . ?
C27 N6 H6A 113.4(14) . . ?
N8 N7 Fe1 136.8(12) . . ?
N9 N8 N7 175.4(10) . . ?
F5 B1 F4 111.90(19) . . ?
F5 B1 F2 109.48(18) . . ?
F4 B1 F2 109.61(17) . . ?
F5 B1 F3 109.39(17) . . ?
F4 B1 F3 107.50(18) . . ?
F2 B1 F3 108.89(19) . . ?
N1S C2S C1S 178.7(7) . . ?
N2S C4S C3S 174.0(8) . . ?

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 Fe1 S1 C18 153.06(14) . . . . ?
N7 Fe1 S1 C18 159.3(4) . . . . ?
N2 Fe1 S1 C18 -10.7(2) . . . . ?
N1 Fe1 S1 C18 -98.03(7) . . . . ?
N3 Fe1 S1 C18 -22.09(7) . . . . ?
N5 Fe1 S1 C18 55.23(7) . . . . ?
F1 Fe1 S1 C19 -92.06(14) . . . . ?
N7 Fe1 S1 C19 -85.8(4) . . . . ?
N2 Fe1 S1 C19 104.2(2) . . . . ?
N1 Fe1 S1 C19 16.86(8) . . . . ?
N3 Fe1 S1 C19 92.79(8) . . . . ?
N5 Fe1 S1 C19 170.11(8) . . . . ?
N1 C1 C2 C3 0.0(3) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C4 C5 N1 -0.3(3) . . . . ?
C3 C4 C5 C6 179.66(17) . . . . ?
N1 C5 C6 N3 -45.3(2) . . . . ?
C4 C5 C6 N3 134.73(18) . . . . ?
N1 C5 C6 C7 71.81(18) . . . . ?
C4 C5 C6 C7 -108.2(2) . . . . ?
N3 C6 C7 N2 43.43(19) . . . . ?
C5 C6 C7 N2 -72.26(18) . . . . ?
N3 C6 C7 C8 -139.29(17) . . . . ?
C5 C6 C7 C8 105.01(19) . . . . ?
N2 C7 C8 C9 2.1(3) . . . . ?
C6 C7 C8 C9 -174.91(17) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C8 C9 C10 C11 -1.0(3) . . . . ?
C9 C10 C11 N2 1.5(3) . . . . ?
N3 C12 C13 C14 109.09(17) . . . . ?
N3 C12 C13 C18 -70.3(2) . . . . ?
C18 C13 C14 C15 1.6(2) . . . . ?
C12 C13 C14 C15 -177.80(16) . . . . ?
C13 C14 C15 C16 0.0(3) . . . . ?
C14 C15 C16 C17 -1.0(3) . . . . ?
C15 C16 C17 C18 0.3(3) . . . . ?
C16 C17 C18 C13 1.4(3) . . . . ?
C16 C17 C18 S1 176.73(14) . . . . ?
C14 C13 C18 C17 -2.3(2) . . . . ?
C12 C13 C18 C17 177.08(15) . . . . ?
C14 C13 C18 S1 -177.44(12) . . . . ?
C12 C13 C18 S1 1.9(2) . . . . ?
C19 S1 C18 C17 100.50(14) . . . . ?
Fe1 S1 C18 C17 -137.30(12) . . . . ?
C19 S1 C18 C13 -84.24(15) . . . . ?
Fe1 S1 C18 C13 37.95(15) . . . . ?
C18 S1 C19 C20 -79.69(14) . . . . ?
Fe1 S1 C19 C20 163.58(11) . . . . ?
S1 C19 C20 C21 -58.10(18) . . . . ?
N3 C22 C23 N5 37.3(2) . . . . ?
N3 C22 C23 C24 -144.07(15) . . . . ?
N5 C23 C24 C25 0.6(2) . . . . ?
C22 C23 C24 C25 -177.93(15) . . . . ?
C23 C24 C25 C26 0.8(3) . . . . ?
C24 C25 C26 C27 -1.3(2) . . . . ?
C25 C26 C27 N5 0.4(2) . . . . ?
C25 C26 C27 N6 -178.76(15) . . . . ?
O1 C28 C29 C32 -1.2(3) . . . . ?
N6 C28 C29 C32 178.90(18) . . . . ?
O1 C28 C29 C30 -120.21(19) . . . . ?
N6 C28 C29 C30 59.8(2) . . . . ?
O1 C28 C29 C31 118.8(2) . . . . ?
N6 C28 C29 C31 -61.2(2) . . . . ?
C2 C1 N1 C5 -0.4(3) . . . . ?
C2 C1 N1 Fe1 175.77(13) . . . . ?
C4 C5 N1 C1 0.6(3) . . . . ?
C6 C5 N1 C1 -179.45(15) . . . . ?
C4 C5 N1 Fe1 -176.27(14) . . . . ?
C6 C5 N1 Fe1 3.73(18) . . . . ?
F1 Fe1 N1 C1 32.6(2) . . . . ?
N7 Fe1 N1 C1 24.3(5) . . . . ?
N2 Fe1 N1 C1 128.70(16) . . . . ?
N3 Fe1 N1 C1 -152.31(16) . . . . ?
N5 Fe1 N1 C1 -143.01(14) . . . . ?
S1 Fe1 N1 C1 -64.87(15) . . . . ?
F1 Fe1 N1 C5 -151.07(17) . . . . ?
N7 Fe1 N1 C5 -159.3(5) . . . . ?
N2 Fe1 N1 C5 -54.95(12) . . . . ?
N3 Fe1 N1 C5 24.04(11) . . . . ?
N5 Fe1 N1 C5 33.34(19) . . . . ?
S1 Fe1 N1 C5 111.48(11) . . . . ?
C8 C7 N2 C11 -1.8(3) . . . . ?
C6 C7 N2 C11 175.54(15) . . . . ?
C8 C7 N2 Fe1 178.87(14) . . . . ?
C6 C7 N2 Fe1 -3.84(18) . . . . ?
C10 C11 N2 C7 -0.1(3) . . . . ?
C10 C11 N2 Fe1 179.16(15) . . . . ?
F1 Fe1 N2 C7 162.30(17) . . . . ?
N7 Fe1 N2 C7 156.3(5) . . . . ?
N1 Fe1 N2 C7 54.97(12) . . . . ?
N3 Fe1 N2 C7 -22.38(11) . . . . ?
N5 Fe1 N2 C7 -98.12(12) . . . . ?
S1 Fe1 N2 C7 -34.1(3) . . . . ?
F1 Fe1 N2 C11 -17.0(2) . . . . ?
N7 Fe1 N2 C11 -23.0(5) . . . . ?
N1 Fe1 N2 C11 -124.31(16) . . . . ?
N3 Fe1 N2 C11 158.34(17) . . . . ?
N5 Fe1 N2 C11 82.60(16) . . . . ?
S1 Fe1 N2 C11 146.66(16) . . . . ?
C23 C22 N3 C6 -145.93(14) . . . . ?
C23 C22 N3 C12 91.05(16) . . . . ?
C23 C22 N3 Fe1 -37.98(15) . . . . ?
C7 C6 N3 C22 58.62(18) . . . . ?
C5 C6 N3 C22 174.65(14) . . . . ?
C7 C6 N3 C12 -176.94(13) . . . . ?
C5 C6 N3 C12 -60.91(17) . . . . ?
C7 C6 N3 Fe1 -56.20(13) . . . . ?
C5 C6 N3 Fe1 59.83(14) . . . . ?
C13 C12 N3 C22 -49.13(17) . . . . ?
C13 C12 N3 C6 -173.98(13) . . . . ?
C13 C12 N3 Fe1 76.50(15) . . . . ?
N2 Fe1 N3 C22 -76.12(10) . . . . ?
N1 Fe1 N3 C22 -161.52(11) . . . . ?
N5 Fe1 N3 C22 22.76(10) . . . . ?
S1 Fe1 N3 C22 101.18(10) . . . . ?
N2 Fe1 N3 C6 41.15(10) . . . . ?
N1 Fe1 N3 C6 -44.25(10) . . . . ?
N5 Fe1 N3 C6 140.03(10) . . . . ?
S1 Fe1 N3 C6 -141.55(9) . . . . ?
N2 Fe1 N3 C12 157.01(11) . . . . ?
N1 Fe1 N3 C12 71.61(11) . . . . ?
N5 Fe1 N3 C12 -104.11(11) . . . . ?
S1 Fe1 N3 C12 -25.69(10) . . . . ?
N6 C27 N5 C23 -179.81(13) . . . . ?
C26 C27 N5 C23 1.0(2) . . . . ?
N6 C27 N5 Fe1 16.0(2) . . . . ?
C26 C27 N5 Fe1 -163.22(12) . . . . ?
C24 C23 N5 C27 -1.5(2) . . . . ?
C22 C23 N5 C27 177.12(14) . . . . ?
C24 C23 N5 Fe1 164.80(13) . . . . ?
C22 C23 N5 Fe1 -16.60(17) . . . . ?
F1 Fe1 N5 C27 -23.94(18) . . . . ?
N7 Fe1 N5 C27 -15.5(5) . . . . ?
N2 Fe1 N5 C27 -123.01(13) . . . . ?
N1 Fe1 N5 C27 151.82(13) . . . . ?
N3 Fe1 N5 C27 161.07(14) . . . . ?
S1 Fe1 N5 C27 69.33(13) . . . . ?
F1 Fe1 N5 C23 171.21(16) . . . . ?
N7 Fe1 N5 C23 179.7(5) . . . . ?
N2 Fe1 N5 C23 72.14(11) . . . . ?
N1 Fe1 N5 C23 -13.04(18) . . . . ?
N3 Fe1 N5 C23 -3.78(11) . . . . ?
S1 Fe1 N5 C23 -95.52(10) . . . . ?
O1 C28 N6 C27 -2.4(3) . . . . ?
C29 C28 N6 C27 177.49(16) . . . . ?
N5 C27 N6 C28 177.74(15) . . . . ?
C26 C27 N6 C28 -3.1(3) . . . . ?
F1 Fe1 N7 N8 -165(5) . . . . ?
N2 Fe1 N7 N8 -126.3(17) . . . . ?
N1 Fe1 N7 N8 -40.5(18) . . . . ?
N5 Fe1 N7 N8 133.7(17) . . . . ?
S1 Fe1 N7 N8 56.1(17) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6 H6A F1 0.90(2) 1.89(2) 2.784(5) 170(2) .
N6 H6A N7 0.90(2) 2.01(3) 2.914(16) 174(2) .

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        71.90
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.043

_database_code_depnum_ccdc_archive 'CCDC 976173'
#######################################################################
#
#                 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_8

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H42 Fe N6 O S, 2(B F4)'
_chemical_formula_sum            'C44 H42 B2 F8 Fe N6 O S'
_chemical_formula_weight         932.37

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'
S S 0.1246 0.1234 '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                   10.4419(3)
_cell_length_b                   14.5834(3)
_cell_length_c                   17.2950(4)
_cell_angle_alpha                90.6304(19)
_cell_angle_beta                 105.768(2)
_cell_angle_gamma                106.791(2)
_cell_volume                     2415.01(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    13726
_cell_measurement_theta_min      1.82
_cell_measurement_theta_max      26.31

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Goniometer KM4/Xcalibur, detector: Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.989
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29736
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         26.25
_reflns_number_total             9709
_reflns_number_gt                8130
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL v6.10 (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL v6.10 (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)+(0.0636P)²+0.6939P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9709
_refine_ls_number_parameters     648
_refine_ls_number_restraints     265
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1155
_refine_ls_wR_factor_gt          0.1117
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.127
_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 0.97679(3) 0.182863(18) 0.254968(15) 0.02117(9) Uani 1 1 d . . .
S1 S 0.82544(5) 0.30006(3) 0.23131(3) 0.02500(12) Uani 1 1 d . . .
C1 C 0.9721(2) -0.00167(14) 0.18389(11) 0.0268(4) Uani 1 1 d . . .
C2 C 0.9896(2) -0.08938(15) 0.16713(12) 0.0343(5) Uani 1 1 d . . .
H2 H 0.9276 -0.1317 0.1215 0.041 Uiso 1 1 calc R . .
C3 C 1.0990(2) -0.11426(16) 0.21808(13) 0.0373(5) Uani 1 1 d . . .
H3 H 1.1126 -0.1746 0.2085 0.045 Uiso 1 1 calc R . .
C4 C 1.1880(2) -0.05041(15) 0.28289(12) 0.0317(4) Uani 1 1 d . . .
H4 H 1.2626 -0.0670 0.3190 0.038 Uiso 1 1 calc R . .
C5 C 1.16843(19) 0.03862(14) 0.29533(11) 0.0250(4) Uani 1 1 d . . .
C6 C 1.26752(19) 0.11064(14) 0.36166(11) 0.0257(4) Uani 1 1 d . . .
C7 C 1.2927(2) 0.08882(15) 0.44156(12) 0.0337(5) Uani 1 1 d . . .
H7 H 1.2444 0.0275 0.4539 0.040 Uiso 1 1 calc R . .
C8 C 1.3876(2) 0.15600(17) 0.50300(13) 0.0396(5) Uani 1 1 d . . .
H8 H 1.4028 0.1409 0.5574 0.047 Uiso 1 1 calc R . .
C9 C 1.4604(2) 0.24478(16) 0.48576(13) 0.0377(5) Uani 1 1 d . . .
H9 H 1.5258 0.2906 0.5281 0.045 Uiso 1 1 calc R . .
C10 C 1.4376(2) 0.26666(15) 0.40623(13) 0.0336(5) Uani 1 1 d . . .
H10 H 1.4881 0.3275 0.3941 0.040 Uiso 1 1 calc R . .
C11 C 1.3415(2) 0.20018(14) 0.34442(12) 0.0281(4) Uani 1 1 d . . .
H11 H 1.3260 0.2157 0.2901 0.034 Uiso 1 1 calc R . .
C12 C 0.8469(2) 0.02594(14) 0.13544(11) 0.0277(4) Uani 1 1 d . . .
H12 H 0.8051 -0.0124 0.0815 0.033 Uiso 1 1 calc R . .
C13 C 0.7411(2) 0.00851(14) 0.18334(12) 0.0283(4) Uani 1 1 d . . .
C14 C 0.6089(2) -0.05559(16) 0.15616(14) 0.0379(5) Uani 1 1 d . . .
H14 H 0.5775 -0.0911 0.1047 0.045 Uiso 1 1 calc R . .
C15 C 0.5226(2) -0.06681(17) 0.20602(15) 0.0432(6) Uani 1 1 d . . .
H15 H 0.4294 -0.1084 0.1882 0.052 Uiso 1 1 calc R . .
C16 C 0.5731(2) -0.01732(16) 0.28118(14) 0.0374(5) Uani 1 1 d . . .
H16 H 0.5159 -0.0261 0.3165 0.045 Uiso 1 1 calc R . .
C17 C 0.7093(2) 0.04622(14) 0.30595(12) 0.0275(4) Uani 1 1 d . . .
C18 C 0.7740(2) 0.09205(14) 0.38904(12) 0.0281(4) Uani 1 1 d . . .
C19 C 0.7008(2) 0.13040(15) 0.43121(13) 0.0336(5) Uani 1 1 d . . .
H19 H 0.6081 0.1303 0.4051 0.040 Uiso 1 1 calc R . .
C20 C 0.7639(2) 0.16841(16) 0.51093(13) 0.0389(5) Uani 1 1 d . . .
H20 H 0.7150 0.1958 0.5389 0.047 Uiso 1 1 calc R . .
C21 C 0.8976(2) 0.16672(16) 0.55005(13) 0.0375(5) Uani 1 1 d . . .
H21 H 0.9397 0.1922 0.6049 0.045 Uiso 1 1 calc R . .
C22 C 0.9703(2) 0.12774(15) 0.50915(12) 0.0324(4) Uani 1 1 d . . .
H22 H 1.0618 0.1260 0.5361 0.039 Uiso 1 1 calc R . .
C23 C 0.9090(2) 0.09146(14) 0.42892(12) 0.0277(4) Uani 1 1 d . . .
H23 H 0.9595 0.0659 0.4008 0.033 Uiso 1 1 calc R . .
C24 C 1.0048(2) 0.15943(15) 0.08827(11) 0.0293(4) Uani 1 1 d . . .
H24A H 0.9654 0.1577 0.0292 0.035 Uiso 1 1 calc R . .
H24B H 1.0591 0.1130 0.0985 0.035 Uiso 1 1 calc R . .
C25 C 1.0998(2) 0.25884(15) 0.12145(12) 0.0288(4) Uani 1 1 d . . .
C26 C 1.1751(2) 0.31675(17) 0.07609(14) 0.0384(5) Uani 1 1 d . . .
H26 H 1.1653 0.2955 0.0221 0.046 Uiso 1 1 calc R . .
C27 C 1.2649(2) 0.40618(17) 0.11100(15) 0.0419(6) Uani 1 1 d . . .
H27 H 1.3188 0.4467 0.0813 0.050 Uiso 1 1 calc R . .
C28 C 1.2759(2) 0.43619(16) 0.18827(15) 0.0376(5) Uani 1 1 d . . .
H28 H 1.3373 0.4974 0.2130 0.045 Uiso 1 1 calc R . .
C29 C 1.1946(2) 0.37465(14) 0.23005(13) 0.0299(4) Uani 1 1 d . . .
C30 C 1.1509(2) 0.36028(15) 0.36450(12) 0.0297(4) Uani 1 1 d . . .
C31 C 1.1715(3) 0.41836(18) 0.44309(14) 0.0465(6) Uani 0.574(4) 1 d PDU A 1
C32 C 1.3384(4) 0.4795(3) 0.4756(2) 0.0415(11) Uani 0.574(4) 1 d PDU A 1
H32A H 1.3641 0.5217 0.4350 0.062 Uiso 0.574(4) 1 calc PR A 1
H32B H 1.3940 0.4348 0.4851 0.062 Uiso 0.574(4) 1 calc PR A 1
H32C H 1.3564 0.5186 0.5261 0.062 Uiso 0.574(4) 1 calc PR A 1
C33 C 1.1278(6) 0.3635(3) 0.5003(3) 0.0496(13) Uani 0.574(4) 1 d PDU A 1
H33A H 1.1740 0.3133 0.5100 0.074 Uiso 0.574(4) 1 calc PR A 1
H33B H 1.0264 0.3336 0.4812 0.074 Uiso 0.574(4) 1 calc PR A 1
H33C H 1.1518 0.4044 0.5506 0.074 Uiso 0.574(4) 1 calc PR A 1
C34 C 1.1010(5) 0.5023(3) 0.4196(3) 0.0445(11) Uani 0.574(4) 1 d PDU A 1
H34A H 1.0011 0.4737 0.3924 0.067 Uiso 0.574(4) 1 calc PR A 1
H34B H 1.1455 0.5423 0.3833 0.067 Uiso 0.574(4) 1 calc PR A 1
H34C H 1.1133 0.5421 0.4686 0.067 Uiso 0.574(4) 1 calc PR A 1
C31' C 1.1715(3) 0.41836(18) 0.44309(14) 0.0465(6) Uani 0.426(4) 1 d PDU A 2
C32' C 1.0064(5) 0.3865(4) 0.4523(3) 0.0347(13) Uani 0.426(4) 1 d PDU A 2
H32D H 0.9486 0.4158 0.4120 0.052 Uiso 0.426(4) 1 calc PR A 2
H32E H 1.0092 0.4090 0.5065 0.052 Uiso 0.426(4) 1 calc PR A 2
H32F H 0.9665 0.3163 0.4438 0.052 Uiso 0.426(4) 1 calc PR A 2
C33' C 1.2320(6) 0.5133(3) 0.4568(4) 0.0409(14) Uani 0.426(4) 1 d PDU A 2
H33D H 1.2323 0.5354 0.5106 0.061 Uiso 0.426(4) 1 calc PR A 2
H33E H 1.1798 0.5454 0.4160 0.061 Uiso 0.426(4) 1 calc PR A 2
H33F H 1.3282 0.5287 0.4540 0.061 Uiso 0.426(4) 1 calc PR A 2
C34' C 1.2375(6) 0.3590(4) 0.5164(3) 0.0385(13) Uani 0.426(4) 1 d PDU A 2
H34D H 1.1860 0.2902 0.5046 0.058 Uiso 0.426(4) 1 calc PR A 2
H34E H 1.2298 0.3829 0.5676 0.058 Uiso 0.426(4) 1 calc PR A 2
H34F H 1.3361 0.3685 0.5205 0.058 Uiso 0.426(4) 1 calc PR A 2
C35 C 0.7648(2) 0.15667(15) 0.07755(11) 0.0296(4) Uani 1 1 d . . .
H35A H 0.6897 0.1372 0.1043 0.036 Uiso 1 1 calc R . .
H35B H 0.7300 0.1202 0.0236 0.036 Uiso 1 1 calc R . .
C36 C 0.7962(2) 0.26231(16) 0.06761(12) 0.0321(4) Uani 1 1 d . . .
C37 C 0.7994(2) 0.29414(19) -0.00780(14) 0.0415(5) Uani 1 1 d . . .
H37 H 0.7800 0.2485 -0.0523 0.050 Uiso 1 1 calc R . .
C38 C 0.8300(3) 0.3909(2) -0.01906(16) 0.0516(7) Uani 1 1 d . . .
H38 H 0.8321 0.4110 -0.0709 0.062 Uiso 1 1 calc R . .
C39 C 0.8575(3) 0.4580(2) 0.04424(17) 0.0520(7) Uani 1 1 d . . .
H39 H 0.8798 0.5245 0.0364 0.062 Uiso 1 1 calc R . .
C40 C 0.8526(2) 0.42839(17) 0.11995(15) 0.0409(5) Uani 1 1 d . . .
H40 H 0.8700 0.4746 0.1637 0.049 Uiso 1 1 calc R . .
C41 C 0.8223(2) 0.33155(15) 0.13148(12) 0.0304(4) Uani 1 1 d . . .
C42 C 0.6417(2) 0.25177(14) 0.22462(12) 0.0276(4) Uani 1 1 d . . .
H42A H 0.5988 0.1950 0.1841 0.033 Uiso 1 1 calc R . .
H42B H 0.6325 0.2301 0.2774 0.033 Uiso 1 1 calc R . .
C43 C 0.5629(2) 0.32509(15) 0.20120(12) 0.0308(4) Uani 1 1 d . . .
H43A H 0.5769 0.3499 0.1501 0.037 Uiso 1 1 calc R . .
H43B H 0.4618 0.2930 0.1919 0.037 Uiso 1 1 calc R . .
C44 C 0.6094(3) 0.40527(17) 0.26322(15) 0.0411(5) Uani 1 1 d . . .
N1 N 1.06011(16) 0.06217(11) 0.24670(9) 0.0230(3) Uani 1 1 d . . .
N2 N 0.78965(16) 0.06150(11) 0.25526(9) 0.0246(3) Uani 1 1 d . . .
N3 N 0.88978(17) 0.13101(11) 0.12625(9) 0.0251(3) Uani 1 1 d . . .
N4 N 1.11043(16) 0.28689(11) 0.19813(10) 0.0257(3) Uani 1 1 d . . .
N5 N 1.20071(18) 0.40848(12) 0.30762(11) 0.0318(4) Uani 1 1 d . A .
H5 H 1.2434 0.4704 0.3211 0.038 Uiso 1 1 calc R . .
N6 N 0.6452(3) 0.46602(18) 0.31337(17) 0.0709(7) Uani 1 1 d . . .
O1 O 1.08828(13) 0.27240(10) 0.35507(8) 0.0270(3) Uani 1 1 d . A .
B1 B 0.3114(2) 0.08676(18) 0.07849(14) 0.0322(5) Uani 1 1 d . . .
F1 F 0.23564(16) 0.13110(12) 0.01955(8) 0.0563(4) Uani 1 1 d . . .
F2 F 0.2432(2) -0.00977(11) 0.07032(10) 0.0718(5) Uani 1 1 d . . .
F3 F 0.43963(15) 0.10143(14) 0.06573(9) 0.0641(5) Uani 1 1 d . . .
F4 F 0.32443(13) 0.12664(9) 0.15439(7) 0.0397(3) Uani 1 1 d . . .
B2 B 0.3072(12) 0.6782(7) 0.2701(6) 0.069(3) Uani 0.447(8) 1 d PDU B 1
F5 F 0.3608(10) 0.6978(4) 0.2082(4) 0.092(2) Uani 0.447(8) 1 d PDU B 1
F6 F 0.3596(11) 0.6170(7) 0.3201(7) 0.076(3) Uani 0.447(8) 1 d PDU B 1
F7 F 0.3057(11) 0.7559(7) 0.3139(6) 0.088(3) Uani 0.447(8) 1 d PDU B 1
F8 F 0.1615(7) 0.6227(6) 0.2313(4) 0.139(3) Uani 0.447(8) 1 d PDU B 1
B2' B 0.2656(8) 0.6890(6) 0.2825(5) 0.060(2) Uani 0.553(8) 1 d PDU B 2
F5' F 0.2695(7) 0.6955(3) 0.2041(2) 0.0786(16) Uani 0.553(8) 1 d PDU B 2
F6' F 0.3189(7) 0.6165(5) 0.3140(5) 0.0485(13) Uani 0.553(8) 1 d PDU B 2
F7' F 0.3442(7) 0.7765(4) 0.3252(4) 0.0474(11) Uani 0.553(8) 1 d PDU B 2
F8' F 0.1272(5) 0.6666(4) 0.2866(5) 0.126(3) Uani 0.553(8) 1 d PDU B 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
Fe1 O1 2.0085(13) . ?
Fe1 N4 2.1842(16) . ?
Fe1 N3 2.1954(15) . ?
Fe1 N1 2.1959(15) . ?
Fe1 N2 2.2267(16) . ?
Fe1 S1 2.6097(5) . ?
S1 C41 1.785(2) . ?
S1 C42 1.813(2) . ?
C1 N1 1.353(2) . ?
C1 C2 1.381(3) . ?
C1 C12 1.513(3) . ?
C2 C3 1.383(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.349(2) . ?
C5 C6 1.480(3) . ?
C6 C7 1.393(3) . ?
C6 C11 1.393(3) . ?
C7 C8 1.384(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 N3 1.490(3) . ?
C12 C13 1.520(3) . ?
C12 H12 1.0000 . ?
C13 N2 1.346(2) . ?
C13 C14 1.376(3) . ?
C14 C15 1.386(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.369(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.401(3) . ?
C16 H16 0.9500 . ?
C17 N2 1.348(2) . ?
C17 C18 1.469(3) . ?
C18 C23 1.393(3) . ?
C18 C19 1.404(3) . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.386(3) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 N3 1.481(2) . ?
C24 C25 1.502(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 N4 1.349(3) . ?
C25 C26 1.383(3) . ?
C26 C27 1.383(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.366(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.398(3) . ?
C28 H28 0.9500 . ?
C29 N4 1.336(3) . ?
C29 N5 1.403(3) . ?
C30 O1 1.245(2) . ?
C30 N5 1.347(3) . ?
C30 C31 1.524(3) . ?
C31 C33 1.371(5) . ?
C31 C34 1.605(5) . ?
C31 C32 1.645(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 0.9800 . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9800 . ?
C35 N3 1.498(2) . ?
C35 C36 1.502(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.395(3) . ?
C36 C41 1.403(3) . ?
C37 C38 1.382(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.372(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(3) . ?
C40 H40 0.9500 . ?
C42 C43 1.523(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.454(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 N6 1.137(3) . ?
N5 H5 0.8800 . ?
B1 F2 1.368(3) . ?
B1 F3 1.372(3) . ?
B1 F4 1.386(2) . ?
B1 F1 1.398(3) . ?
B2 F5 1.335(10) . ?
B2 F7 1.362(10) . ?
B2 F6 1.372(10) . ?
B2 F8 1.464(11) . ?
B2' F5' 1.371(9) . ?
B2' F7' 1.375(8) . ?
B2' F6' 1.384(8) . ?
B2' F8' 1.408(8) . ?

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
O1 Fe1 N4 83.37(6) . . ?
O1 Fe1 N3 159.27(6) . . ?
N4 Fe1 N3 76.66(6) . . ?
O1 Fe1 N1 111.24(6) . . ?
N4 Fe1 N1 98.60(6) . . ?
N3 Fe1 N1 77.62(6) . . ?
O1 Fe1 N2 120.85(6) . . ?
N4 Fe1 N2 154.51(6) . . ?
N3 Fe1 N2 78.35(6) . . ?
N1 Fe1 N2 80.75(6) . . ?
O1 Fe1 S1 83.97(4) . . ?
N4 Fe1 S1 84.45(4) . . ?
N3 Fe1 S1 88.61(4) . . ?
N1 Fe1 S1 164.70(4) . . ?
N2 Fe1 S1 90.05(4) . . ?
C41 S1 C42 102.96(9) . . ?
C41 S1 Fe1 103.14(7) . . ?
C42 S1 Fe1 118.23(7) . . ?
N1 C1 C2 122.75(17) . . ?
N1 C1 C12 115.84(16) . . ?
C2 C1 C12 121.30(17) . . ?
C1 C2 C3 118.63(19) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.11(19) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C3 C4 C5 119.84(18) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.09(18) . . ?
N1 C5 C6 118.09(16) . . ?
C4 C5 C6 120.81(17) . . ?
C7 C6 C11 119.05(18) . . ?
C7 C6 C5 120.80(18) . . ?
C11 C6 C5 120.10(17) . . ?
C8 C7 C6 120.36(19) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C7 120.5(2) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.6(2) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 120.29(19) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C6 120.23(18) . . ?
C10 C11 H11 119.9 . . ?
C6 C11 H11 119.9 . . ?
N3 C12 C1 109.49(16) . . ?
N3 C12 C13 106.83(15) . . ?
C1 C12 C13 108.17(16) . . ?
N3 C12 H12 110.7 . . ?
C1 C12 H12 110.7 . . ?
C13 C12 H12 110.7 . . ?
N2 C13 C14 123.2(2) . . ?
N2 C13 C12 113.44(16) . . ?
C14 C13 C12 123.39(18) . . ?
C13 C14 C15 118.1(2) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
C16 C15 C14 119.4(2) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C15 C16 C17 119.9(2) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
N2 C17 C16 120.42(19) . . ?
N2 C17 C18 117.45(17) . . ?
C16 C17 C18 121.93(18) . . ?
C23 C18 C19 119.03(19) . . ?
C23 C18 C17 118.79(17) . . ?
C19 C18 C17 122.03(18) . . ?
C20 C19 C18 119.9(2) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.5(2) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C18 120.71(19) . . ?
C22 C23 H23 119.6 . . ?
C18 C23 H23 119.6 . . ?
N3 C24 C25 110.82(15) . . ?
N3 C24 H24A 109.5 . . ?
C25 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
C25 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
N4 C25 C26 122.3(2) . . ?
N4 C25 C24 116.44(17) . . ?
C26 C25 C24 121.27(19) . . ?
C25 C26 C27 118.6(2) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
C28 C27 C26 119.9(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 118.4(2) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 H28 120.8 . . ?
N4 C29 C28 122.5(2) . . ?
N4 C29 N5 119.65(18) . . ?
C28 C29 N5 117.84(19) . . ?
O1 C30 N5 123.25(18) . . ?
O1 C30 C31 119.58(19) . . ?
N5 C30 C31 117.16(19) . . ?
C33 C31 C30 113.8(2) . . ?
C33 C31 C34 114.9(3) . . ?
C30 C31 C34 106.9(2) . . ?
C33 C31 C32 111.7(3) . . ?
C30 C31 C32 106.6(2) . . ?
C34 C31 C32 101.9(3) . . ?
H32D C32' H32E 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
H33D C33' H33E 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
H34D C34' H34E 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
N3 C35 C36 112.68(17) . . ?
N3 C35 H35A 109.1 . . ?
C36 C35 H35A 109.1 . . ?
N3 C35 H35B 109.1 . . ?
C36 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
C37 C36 C41 117.8(2) . . ?
C37 C36 C35 119.5(2) . . ?
C41 C36 C35 122.62(18) . . ?
C38 C37 C36 121.2(2) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C39 C38 C37 120.3(2) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 119.8(2) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C41 C40 C39 120.0(2) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C36 120.76(19) . . ?
C40 C41 S1 117.17(17) . . ?
C36 C41 S1 122.02(15) . . ?
C43 C42 S1 112.53(14) . . ?
C43 C42 H42A 109.1 . . ?
S1 C42 H42A 109.1 . . ?
C43 C42 H42B 109.1 . . ?
S1 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?
C44 C43 C42 112.00(18) . . ?
C44 C43 H43A 109.2 . . ?
C42 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
N6 C44 C43 177.9(3) . . ?
C5 N1 C1 118.52(16) . . ?
C5 N1 Fe1 132.23(13) . . ?
C1 N1 Fe1 108.86(12) . . ?
C13 N2 C17 118.71(17) . . ?
C13 N2 Fe1 108.93(12) . . ?
C17 N2 Fe1 130.93(13) . . ?
C24 N3 C12 112.23(15) . . ?
C24 N3 C35 110.70(15) . . ?
C12 N3 C35 108.65(15) . . ?
C24 N3 Fe1 107.87(11) . . ?
C12 N3 Fe1 97.80(10) . . ?
C35 N3 Fe1 119.02(11) . . ?
C29 N4 C25 118.27(17) . . ?
C29 N4 Fe1 126.94(13) . . ?
C25 N4 Fe1 114.72(13) . . ?
C30 N5 C29 129.60(17) . . ?
C30 N5 H5 115.2 . . ?
C29 N5 H5 115.2 . . ?
C30 O1 Fe1 131.39(13) . . ?
F2 B1 F3 109.6(2) . . ?
F2 B1 F4 109.9(2) . . ?
F3 B1 F4 111.20(17) . . ?
F2 B1 F1 109.36(18) . . ?
F3 B1 F1 107.3(2) . . ?
F4 B1 F1 109.44(17) . . ?
F5 B2 F7 115.6(9) . . ?
F5 B2 F6 114.6(8) . . ?
F7 B2 F6 110.7(9) . . ?
F5 B2 F8 103.5(7) . . ?
F7 B2 F8 106.9(8) . . ?
F6 B2 F8 104.3(8) . . ?
F5' B2' F7' 107.6(6) . . ?
F5' B2' F6' 109.5(7) . . ?
F7' B2' F6' 110.9(7) . . ?
F5' B2' F8' 110.7(6) . . ?
F7' B2' F8' 110.1(6) . . ?
F6' B2' F8' 108.1(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
O1 Fe1 S1 C41 126.75(8) . . . . ?
N4 Fe1 S1 C41 42.86(8) . . . . ?
N3 Fe1 S1 C41 -33.87(9) . . . . ?
N1 Fe1 S1 C41 -59.50(18) . . . . ?
N2 Fe1 S1 C41 -112.22(8) . . . . ?
O1 Fe1 S1 C42 -120.50(8) . . . . ?
N4 Fe1 S1 C42 155.61(9) . . . . ?
N3 Fe1 S1 C42 78.88(9) . . . . ?
N1 Fe1 S1 C42 53.25(18) . . . . ?
N2 Fe1 S1 C42 0.54(8) . . . . ?
N1 C1 C2 C3 2.0(3) . . . . ?
C12 C1 C2 C3 -174.1(2) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C2 C3 C4 C5 -1.2(3) . . . . ?
C3 C4 C5 N1 2.6(3) . . . . ?
C3 C4 C5 C6 -176.37(19) . . . . ?
N1 C5 C6 C7 122.7(2) . . . . ?
C4 C5 C6 C7 -58.3(3) . . . . ?
N1 C5 C6 C11 -60.0(2) . . . . ?
C4 C5 C6 C11 119.0(2) . . . . ?
C11 C6 C7 C8 1.4(3) . . . . ?
C5 C6 C7 C8 178.7(2) . . . . ?
C6 C7 C8 C9 -1.2(4) . . . . ?
C7 C8 C9 C10 0.2(4) . . . . ?
C8 C9 C10 C11 0.5(3) . . . . ?
C9 C10 C11 C6 -0.3(3) . . . . ?
C7 C6 C11 C10 -0.6(3) . . . . ?
C5 C6 C11 C10 -177.96(18) . . . . ?
N1 C1 C12 N3 39.4(2) . . . . ?
C2 C1 C12 N3 -144.22(19) . . . . ?
N1 C1 C12 C13 -76.6(2) . . . . ?
C2 C1 C12 C13 99.7(2) . . . . ?
N3 C12 C13 N2 -56.5(2) . . . . ?
C1 C12 C13 N2 61.2(2) . . . . ?
N3 C12 C13 C14 123.8(2) . . . . ?
C1 C12 C13 C14 -118.4(2) . . . . ?
N2 C13 C14 C15 -1.0(3) . . . . ?
C12 C13 C14 C15 178.63(19) . . . . ?
C13 C14 C15 C16 -2.6(3) . . . . ?
C14 C15 C16 C17 2.0(3) . . . . ?
C15 C16 C17 N2 2.2(3) . . . . ?
C15 C16 C17 C18 -172.5(2) . . . . ?
N2 C17 C18 C23 -42.3(3) . . . . ?
C16 C17 C18 C23 132.6(2) . . . . ?
N2 C17 C18 C19 142.17(19) . . . . ?
C16 C17 C18 C19 -42.9(3) . . . . ?
C23 C18 C19 C20 1.1(3) . . . . ?
C17 C18 C19 C20 176.62(19) . . . . ?
C18 C19 C20 C21 -1.6(3) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
C20 C21 C22 C23 0.6(3) . . . . ?
C21 C22 C23 C18 -1.1(3) . . . . ?
C19 C18 C23 C22 0.3(3) . . . . ?
C17 C18 C23 C22 -175.40(17) . . . . ?
N3 C24 C25 N4 29.5(2) . . . . ?
N3 C24 C25 C26 -152.44(18) . . . . ?
N4 C25 C26 C27 0.4(3) . . . . ?
C24 C25 C26 C27 -177.53(19) . . . . ?
C25 C26 C27 C28 -1.1(3) . . . . ?
C26 C27 C28 C29 -0.1(3) . . . . ?
C27 C28 C29 N4 2.2(3) . . . . ?
C27 C28 C29 N5 -176.38(19) . . . . ?
O1 C30 C31 C33 5.8(4) . . . . ?
N5 C30 C31 C33 -175.3(3) . . . . ?
O1 C30 C31 C34 -122.1(3) . . . . ?
N5 C30 C31 C34 56.8(3) . . . . ?
O1 C30 C31 C32 129.5(2) . . . . ?
N5 C30 C31 C32 -51.6(3) . . . . ?
N3 C35 C36 C37 109.5(2) . . . . ?
N3 C35 C36 C41 -70.9(2) . . . . ?
C41 C36 C37 C38 1.4(3) . . . . ?
C35 C36 C37 C38 -179.0(2) . . . . ?
C36 C37 C38 C39 -0.3(4) . . . . ?
C37 C38 C39 C40 -0.9(4) . . . . ?
C38 C39 C40 C41 1.0(4) . . . . ?
C39 C40 C41 C36 0.0(3) . . . . ?
C39 C40 C41 S1 177.36(19) . . . . ?
C37 C36 C41 C40 -1.2(3) . . . . ?
C35 C36 C41 C40 179.18(19) . . . . ?
C37 C36 C41 S1 -178.41(16) . . . . ?
C35 C36 C41 S1 2.0(3) . . . . ?
C42 S1 C41 C40 105.14(18) . . . . ?
Fe1 S1 C41 C40 -131.35(16) . . . . ?
C42 S1 C41 C36 -77.55(18) . . . . ?
Fe1 S1 C41 C36 45.97(18) . . . . ?
C41 S1 C42 C43 -60.54(16) . . . . ?
Fe1 S1 C42 C43 -173.39(11) . . . . ?
S1 C42 C43 C44 -65.8(2) . . . . ?
C4 C5 N1 C1 -1.7(3) . . . . ?
C6 C5 N1 C1 177.35(17) . . . . ?
C4 C5 N1 Fe1 170.26(14) . . . . ?
C6 C5 N1 Fe1 -10.7(3) . . . . ?
C2 C1 N1 C5 -0.7(3) . . . . ?
C12 C1 N1 C5 175.64(17) . . . . ?
C2 C1 N1 Fe1 -174.36(17) . . . . ?
C12 C1 N1 Fe1 1.9(2) . . . . ?
O1 Fe1 N1 C5 0.23(18) . . . . ?
N4 Fe1 N1 C5 86.42(17) . . . . ?
N3 Fe1 N1 C5 160.62(18) . . . . ?
N2 Fe1 N1 C5 -119.38(17) . . . . ?
S1 Fe1 N1 C5 -173.10(12) . . . . ?
O1 Fe1 N1 C1 172.75(12) . . . . ?
N4 Fe1 N1 C1 -101.07(13) . . . . ?
N3 Fe1 N1 C1 -26.86(12) . . . . ?
N2 Fe1 N1 C1 53.13(13) . . . . ?
S1 Fe1 N1 C1 -0.6(2) . . . . ?
C14 C13 N2 C17 5.2(3) . . . . ?
C12 C13 N2 C17 -174.47(16) . . . . ?
C14 C13 N2 Fe1 -162.68(17) . . . . ?
C12 C13 N2 Fe1 17.69(18) . . . . ?
C16 C17 N2 C13 -5.7(3) . . . . ?
C18 C17 N2 C13 169.30(17) . . . . ?
C16 C17 N2 Fe1 159.00(15) . . . . ?
C18 C17 N2 Fe1 -26.0(2) . . . . ?
O1 Fe1 N2 C13 -175.13(11) . . . . ?
N4 Fe1 N2 C13 24.8(2) . . . . ?
N3 Fe1 N2 C13 13.30(12) . . . . ?
N1 Fe1 N2 C13 -65.85(12) . . . . ?
S1 Fe1 N2 C13 101.87(12) . . . . ?
O1 Fe1 N2 C17 19.03(18) . . . . ?
N4 Fe1 N2 C17 -141.08(16) . . . . ?
N3 Fe1 N2 C17 -152.54(17) . . . . ?
N1 Fe1 N2 C17 128.31(17) . . . . ?
S1 Fe1 N2 C17 -63.97(16) . . . . ?
C25 C24 N3 C12 -146.36(15) . . . . ?
C25 C24 N3 C35 92.06(18) . . . . ?
C25 C24 N3 Fe1 -39.76(17) . . . . ?
C1 C12 N3 C24 56.75(19) . . . . ?
C13 C12 N3 C24 173.66(15) . . . . ?
C1 C12 N3 C35 179.50(15) . . . . ?
C13 C12 N3 C35 -63.59(18) . . . . ?
C1 C12 N3 Fe1 -56.24(15) . . . . ?
C13 C12 N3 Fe1 60.67(14) . . . . ?
C36 C35 N3 C24 -58.5(2) . . . . ?
C36 C35 N3 C12 177.79(16) . . . . ?
C36 C35 N3 Fe1 67.25(19) . . . . ?
O1 Fe1 N3 C24 45.1(2) . . . . ?
N4 Fe1 N3 C24 29.25(11) . . . . ?
N1 Fe1 N3 C24 -72.84(12) . . . . ?
N2 Fe1 N3 C24 -155.79(12) . . . . ?
S1 Fe1 N3 C24 113.87(11) . . . . ?
O1 Fe1 N3 C12 161.49(14) . . . . ?
N4 Fe1 N3 C12 145.69(11) . . . . ?
N1 Fe1 N3 C12 43.60(11) . . . . ?
N2 Fe1 N3 C12 -39.34(11) . . . . ?
S1 Fe1 N3 C12 -129.68(10) . . . . ?
O1 Fe1 N3 C35 -82.1(2) . . . . ?
N4 Fe1 N3 C35 -97.88(14) . . . . ?
N1 Fe1 N3 C35 160.03(15) . . . . ?
N2 Fe1 N3 C35 77.08(14) . . . . ?
S1 Fe1 N3 C35 -13.26(14) . . . . ?
C28 C29 N4 C25 -2.9(3) . . . . ?
N5 C29 N4 C25 175.67(17) . . . . ?
C28 C29 N4 Fe1 -179.72(15) . . . . ?
N5 C29 N4 Fe1 -1.2(3) . . . . ?
C26 C25 N4 C29 1.5(3) . . . . ?
C24 C25 N4 C29 179.58(16) . . . . ?
C26 C25 N4 Fe1 178.78(15) . . . . ?
C24 C25 N4 Fe1 -3.2(2) . . . . ?
O1 Fe1 N4 C29 -12.40(15) . . . . ?
N3 Fe1 N4 C29 162.03(16) . . . . ?
N1 Fe1 N4 C29 -122.96(16) . . . . ?
N2 Fe1 N4 C29 150.50(15) . . . . ?
S1 Fe1 N4 C29 72.15(15) . . . . ?
O1 Fe1 N4 C25 170.64(13) . . . . ?
N3 Fe1 N4 C25 -14.92(12) . . . . ?
N1 Fe1 N4 C25 60.08(13) . . . . ?
N2 Fe1 N4 C25 -26.5(2) . . . . ?
S1 Fe1 N4 C25 -104.81(13) . . . . ?
O1 C30 N5 C29 0.2(3) . . . . ?
C31 C30 N5 C29 -178.68(19) . . . . ?
N4 C29 N5 C30 12.5(3) . . . . ?
C28 C29 N5 C30 -168.9(2) . . . . ?
N5 C30 O1 Fe1 -26.0(3) . . . . ?
C31 C30 O1 Fe1 152.92(15) . . . . ?
N4 Fe1 O1 C30 26.75(17) . . . . ?
N3 Fe1 O1 C30 11.3(3) . . . . ?
N1 Fe1 O1 C30 123.43(16) . . . . ?
N2 Fe1 O1 C30 -144.78(16) . . . . ?
S1 Fe1 O1 C30 -58.34(16) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.25
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.063

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.500 0.500 1.000 369 139 ' '
_platon_squeeze_details          
;
;


_database_code_depnum_ccdc_archive 'CCDC 976174'
