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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                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.
#
#  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:
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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_FeBPyA

#=====================================================================

# 5. Chemical Data

_chemical_name_common            ?
_chemical_formula_iupac          'C36 H63 Fe2 N6 O17.50 S2'
_chemical_formula_moiety         'C32 H42 Fe2 N6 O11 S2, 4(C H4 O), 2.5(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C36 H63 Fe2 N6 O17.50 S2'
_chemical_formula_weight         1035.74
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'
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'
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'

#==========================================================================

# 6. CRYSTAL DATA

_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, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   16.051(5)
_cell_length_b                   19.314(6)
_cell_length_c                   14.958(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4637(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9886
_cell_measurement_theta_min      2.11
_cell_measurement_theta_max      26.72
_cell_special_details            
;
?  # Insert any comments here.
;

_exptl_crystal_description       prisms
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.12

_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             2116
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, G. M., 1996)'
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_T_max  0.910

#==========================================================================
# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
The first 50 frames were rescanned at the end of data collection to
evaluate any possible decay phenomenon.  Since it was judged to be
negligible, no decay correction was applied to the data.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode with a mirror focusing unit'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'Bruker SMART APEX CCD-detector diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_interval_count ?
_diffrn_standards_number         NONE
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        NONE
_diffrn_reflns_number            39053
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         26.72
_diffrn_reflns_theta_full        26.72
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_reflns_number_total             4910
_reflns_number_gt                4110
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'KENX (Sakai, 2004)'
_computing_publication_material  
;
SHELXL97, TEXSAN (Molecular Structure Corporation, 2001), 
KENX, and ORTEP (Johnson, 1976)
;


#=========================================================================

# 8. Refinement Data

_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)+(0.0653P)²+28.1751P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_extinction_expression ?
_refine_ls_number_reflns         4910
_refine_ls_number_parameters     314
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0723
_refine_ls_wR_factor_ref         0.2034
_refine_ls_wR_factor_gt          0.1902
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.462
_refine_diff_density_min         -0.741

#=========================================================================
# 9. Atomic Coordinates and Displacement Parameters

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 0.44189(4) 0.76577(3) 0.34431(4) 0.0219(2) Uani 1 1 d . . .
S1 S 0.29558(7) 0.67897(7) 0.22924(8) 0.0292(3) Uani 1 1 d . . .
O1 O 0.5000 0.7958(2) 0.2500 0.0282(10) Uani 1 2 d S . .
O2 O 0.4937(2) 0.67078(18) 0.3638(2) 0.0253(7) Uani 1 1 d . . .
O3 O 0.3390(2) 0.72676(19) 0.2931(2) 0.0322(8) Uani 1 1 d . . .
O4 O 0.3472(3) 0.6739(3) 0.1493(3) 0.0553(13) Uani 1 1 d . . .
O5 O 0.2820(3) 0.6137(2) 0.2727(3) 0.0565(12) Uani 1 1 d . . .
O6 O 0.2159(3) 0.7102(3) 0.2055(3) 0.0541(12) Uani 1 1 d . . .
O7 O 0.3203(5) 0.4939(3) 0.1346(4) 0.0888(19) Uani 1 1 d . . .
O8 O 0.1809(4) 0.8497(3) 0.2023(4) 0.0750(16) Uani 1 1 d . . .
H8 H 0.1688 0.8809 0.1654 0.112 Uiso 1 1 calc R . .
O9 O 0.4212(7) 0.9559(6) 0.6528(7) 0.107(3) Uani 0.75 1 d P . .
O10 O 0.479(2) 0.9665(17) 0.773(3) 0.098(10) Uiso 0.25 1 d P . .
O19 O 0.4652(18) 0.9299(15) 0.730(2) 0.067(7) Uiso 0.13 1 d P . .
O20 O 0.4687(16) 0.9820(12) 0.7280(18) 0.048(5) Uiso 0.13 1 d P . .
N1 N 0.3919(2) 0.7369(2) 0.4780(3) 0.0243(8) Uani 1 1 d . . .
N2 N 0.3666(2) 0.8530(2) 0.3794(3) 0.0251(8) Uani 1 1 d . . .
N3 N 0.5342(2) 0.8074(2) 0.4361(3) 0.0262(8) Uani 1 1 d . . .
C1 C 0.3881(3) 0.6606(3) 0.4749(3) 0.0296(10) Uani 1 1 d . . .
H1A H 0.3405 0.6465 0.4368 0.035 Uiso 1 1 calc R . .
H1B H 0.3777 0.6428 0.5359 0.035 Uiso 1 1 calc R . .
C2 C 0.4677(3) 0.6275(3) 0.4384(3) 0.0288(10) Uani 1 1 d . . .
C3 C 0.5390(3) 0.6218(3) 0.5050(4) 0.0348(12) Uani 1 1 d . . .
H3A H 0.5832 0.5927 0.4797 0.052 Uiso 1 1 calc R . .
H3B H 0.5186 0.6009 0.5606 0.052 Uiso 1 1 calc R . .
H3C H 0.5613 0.6680 0.5177 0.052 Uiso 1 1 calc R . .
C4 C 0.4461(4) 0.5559(3) 0.4024(4) 0.0391(13) Uani 1 1 d . . .
H4A H 0.4033 0.5602 0.3559 0.059 Uiso 1 1 calc R . .
H4B H 0.4249 0.5269 0.4511 0.059 Uiso 1 1 calc R . .
H4C H 0.4961 0.5346 0.3769 0.059 Uiso 1 1 calc R . .
C5 C 0.4428(3) 0.7639(3) 0.5536(3) 0.0315(11) Uani 1 1 d . . .
H5A H 0.4566 0.7251 0.5942 0.038 Uiso 1 1 calc R . .
H5B H 0.4092 0.7977 0.5878 0.038 Uiso 1 1 calc R . .
C6 C 0.5222(3) 0.7981(3) 0.5242(3) 0.0289(10) Uani 1 1 d . . .
C7 C 0.5823(4) 0.8192(3) 0.5865(4) 0.0387(12) Uani 1 1 d . . .
H7 H 0.5745 0.8098 0.6482 0.046 Uiso 1 1 calc R . .
C8 C 0.6517(3) 0.8533(3) 0.5582(4) 0.0386(13) Uani 1 1 d . . .
H8A H 0.6919 0.8691 0.6000 0.046 Uiso 1 1 calc R . .
C9 C 0.6628(3) 0.8645(3) 0.4671(4) 0.0368(12) Uani 1 1 d . . .
H9 H 0.7101 0.8889 0.4455 0.044 Uiso 1 1 calc R . .
C10 C 0.6035(3) 0.8396(3) 0.4094(4) 0.0336(11) Uani 1 1 d . . .
H10 H 0.6122 0.8455 0.3471 0.040 Uiso 1 1 calc R . .
C11 C 0.3081(3) 0.7689(3) 0.4807(3) 0.0289(10) Uani 1 1 d . . .
H11A H 0.2866 0.7682 0.5427 0.035 Uiso 1 1 calc R . .
H11B H 0.2694 0.7420 0.4427 0.035 Uiso 1 1 calc R . .
C12 C 0.3126(3) 0.8422(3) 0.4478(3) 0.0268(10) Uani 1 1 d . . .
C13 C 0.2633(3) 0.8945(3) 0.4807(4) 0.0333(11) Uani 1 1 d . . .
H13 H 0.2285 0.8870 0.5311 0.040 Uiso 1 1 calc R . .
C14 C 0.2655(3) 0.9588(3) 0.4388(4) 0.0380(12) Uani 1 1 d . . .
H14 H 0.2311 0.9954 0.4597 0.046 Uiso 1 1 calc R . .
C15 C 0.3176(4) 0.9691(3) 0.3669(4) 0.0397(13) Uani 1 1 d . . .
H15 H 0.3184 1.0121 0.3361 0.048 Uiso 1 1 calc R . .
C16 C 0.3689(3) 0.9151(3) 0.3407(3) 0.0327(11) Uani 1 1 d . . .
H16 H 0.4072 0.9226 0.2933 0.039 Uiso 1 1 calc R . .
C17 C 0.1288(6) 0.8541(5) 0.2744(6) 0.081(3) Uani 1 1 d . . .
H17A H 0.1617 0.8525 0.3296 0.121 Uiso 1 1 calc R . .
H17B H 0.0896 0.8152 0.2734 0.121 Uiso 1 1 calc R . .
H17C H 0.0978 0.8978 0.2718 0.121 Uiso 1 1 calc R . .
C18A C 0.4653(11) 0.9761(9) 0.5719(13) 0.076(5) Uani 0.50 1 d P . .
C18B C 0.4127(17) 0.8975(18) 0.7068(17) 0.056(7) Uani 0.25 1 d P . .
C19 C 0.4652(18) 0.9299(15) 0.730(2) 0.067(7) Uiso 0.13 1 d P . .
C20 C 0.4687(16) 0.9820(12) 0.7280(18) 0.048(5) Uiso 0.13 1 d P . .
H2 H 0.532(5) 0.661(4) 0.348(5) 0.06(3) Uiso 1 1 d . . .


#=========================================================================
# 10. Molecular Geometry

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 1.7881(17) . ?
Fe1 O3 1.970(4) . ?
Fe1 O2 2.035(4) . ?
Fe1 N2 2.140(4) . ?
Fe1 N3 2.174(4) . ?
Fe1 N1 2.226(4) . ?
S1 O5 1.435(5) . ?
S1 O6 1.458(4) . ?
S1 O4 1.458(4) . ?
S1 O3 1.501(4) . ?
O1 Fe1 1.7881(17) 3_655 ?
O2 C2 1.456(6) . ?
O2 H2 0.69(8) . ?
O8 C17 1.366(10) . ?
O8 H8 0.8400 . ?
O9 C18B 1.39(3) . ?
O9 C19 1.45(3) . ?
O9 O19 1.45(3) . ?
O9 C20 1.45(3) . ?
O9 O20 1.45(3) . ?
O9 C18A 1.46(2) . ?
O10 C20 0.75(4) . ?
O10 O20 0.75(4) . ?
O10 C20 0.89(3) 3_656 ?
O10 O20 0.89(3) 3_656 ?
O10 O10 0.95(6) 3_656 ?
O10 C19 0.98(4) . ?
O10 O19 0.98(4) . ?
O10 O19 1.14(4) 3_656 ?
O10 C19 1.14(4) 3_656 ?
O19 C20 1.01(3) . ?
O19 O20 1.01(3) . ?
O19 C18B 1.11(4) . ?
O19 O10 1.14(4) 3_656 ?
O19 C19 1.26(6) 3_656 ?
O19 O19 1.26(6) 3_656 ?
O19 C20 1.59(4) 3_656 ?
O19 O20 1.59(4) 3_656 ?
O20 O10 0.89(3) 3_656 ?
O20 C19 1.01(3) . ?
O20 C20 1.20(5) 3_656 ?
O20 O20 1.20(5) 3_656 ?
O20 C19 1.59(4) 3_656 ?
O20 O19 1.59(4) 3_656 ?
O20 C18B 1.89(4) . ?
N1 C1 1.476(6) . ?
N1 C11 1.480(6) . ?
N1 C5 1.490(6) . ?
N2 C16 1.331(7) . ?
N2 C12 1.357(6) . ?
N3 C10 1.336(6) . ?
N3 C6 1.343(6) . ?
C1 C2 1.529(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.522(7) . ?
C2 C4 1.525(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.502(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.401(7) . ?
C7 C8 1.361(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(9) . ?
C8 H8A 0.9500 . ?
C9 C10 1.372(8) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.501(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.375(7) . ?
C13 C14 1.390(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(8) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18B C19 1.11(4) . ?
C18B C20 1.89(4) . ?
C19 C20 1.01(3) . ?
C19 O10 1.14(4) 3_656 ?
C19 C19 1.26(6) 3_656 ?
C19 O19 1.26(6) 3_656 ?
C19 C20 1.59(4) 3_656 ?
C19 O20 1.59(4) 3_656 ?
C20 O10 0.89(3) 3_656 ?
C20 C20 1.20(5) 3_656 ?
C20 O20 1.20(5) 3_656 ?
C20 C19 1.59(4) 3_656 ?
C20 O19 1.59(4) 3_656 ?

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 O3 104.77(12) . . ?
O1 Fe1 O2 101.11(16) . . ?
O3 Fe1 O2 93.06(15) . . ?
O1 Fe1 N2 103.45(17) . . ?
O3 Fe1 N2 85.58(15) . . ?
O2 Fe1 N2 154.92(15) . . ?
O1 Fe1 N3 91.32(13) . . ?
O3 Fe1 N3 163.34(15) . . ?
O2 Fe1 N3 87.95(15) . . ?
N2 Fe1 N3 86.49(15) . . ?
O1 Fe1 N1 168.03(12) . . ?
O3 Fe1 N1 87.21(15) . . ?
O2 Fe1 N1 78.06(15) . . ?
N2 Fe1 N1 76.87(15) . . ?
N3 Fe1 N1 76.72(15) . . ?
O5 S1 O6 109.9(3) . . ?
O5 S1 O4 113.5(3) . . ?
O6 S1 O4 109.1(3) . . ?
O5 S1 O3 108.8(2) . . ?
O6 S1 O3 107.9(2) . . ?
O4 S1 O3 107.5(2) . . ?
Fe1 O1 Fe1 142.1(3) . 3_655 ?
C2 O2 Fe1 120.6(3) . . ?
C2 O2 H2 111(7) . . ?
Fe1 O2 H2 125(7) . . ?
S1 O3 Fe1 150.7(2) . . ?
C17 O8 H8 109.5 . . ?
C1 N1 C11 112.3(4) . . ?
C1 N1 C5 113.3(4) . . ?
C11 N1 C5 109.4(4) . . ?
C1 N1 Fe1 103.7(3) . . ?
C11 N1 Fe1 104.4(3) . . ?
C5 N1 Fe1 113.4(3) . . ?
C16 N2 C12 119.0(4) . . ?
C16 N2 Fe1 125.9(3) . . ?
C12 N2 Fe1 115.1(3) . . ?
C10 N3 C6 118.3(4) . . ?
C10 N3 Fe1 123.4(4) . . ?
C6 N3 Fe1 118.3(3) . . ?
N1 C1 C2 113.2(4) . . ?
N1 C1 H1A 108.9 . . ?
C2 C1 H1A 108.9 . . ?
N1 C1 H1B 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.8 . . ?
O2 C2 C3 109.1(4) . . ?
O2 C2 C4 108.3(4) . . ?
C3 C2 C4 109.6(4) . . ?
O2 C2 C1 105.9(4) . . ?
C3 C2 C1 115.2(4) . . ?
C4 C2 C1 108.4(4) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 113.4(4) . . ?
N1 C5 H5A 108.9 . . ?
C6 C5 H5A 108.9 . . ?
N1 C5 H5B 108.9 . . ?
C6 C5 H5B 108.9 . . ?
H5A C5 H5B 107.7 . . ?
N3 C6 C7 121.1(5) . . ?
N3 C6 C5 117.8(4) . . ?
C7 C6 C5 121.1(5) . . ?
C8 C7 C6 119.8(5) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 119.0(5) . . ?
C7 C8 H8A 120.5 . . ?
C9 C8 H8A 120.5 . . ?
C10 C9 C8 118.2(5) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
N3 C10 C9 123.5(5) . . ?
N3 C10 H10 118.2 . . ?
C9 C10 H10 118.2 . . ?
N1 C11 C12 109.9(4) . . ?
N1 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
N1 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N2 C12 C13 121.6(5) . . ?
N2 C12 C11 115.0(4) . . ?
C13 C12 C11 123.3(4) . . ?
C12 C13 C14 118.7(5) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 119.8(5) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 118.2(5) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
N2 C16 C15 122.6(5) . . ?
N2 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
O8 C17 H17A 109.5 . . ?
O8 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O8 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Fe1 O1 Fe1 -70.87(12) . . . 3_655 ?
O2 Fe1 O1 Fe1 25.33(10) . . . 3_655 ?
N2 Fe1 O1 Fe1 -159.79(11) . . . 3_655 ?
N3 Fe1 O1 Fe1 113.50(11) . . . 3_655 ?
N1 Fe1 O1 Fe1 110.1(8) . . . 3_655 ?
O1 Fe1 O2 C2 177.0(3) . . . . ?
O3 Fe1 O2 C2 -77.3(3) . . . . ?
N2 Fe1 O2 C2 8.8(6) . . . . ?
N3 Fe1 O2 C2 86.1(3) . . . . ?
N1 Fe1 O2 C2 9.2(3) . . . . ?
O5 S1 O3 Fe1 90.8(5) . . . . ?
O6 S1 O3 Fe1 -150.0(5) . . . . ?
O4 S1 O3 Fe1 -32.5(6) . . . . ?
O1 Fe1 O3 S1 53.3(5) . . . . ?
O2 Fe1 O3 S1 -49.0(5) . . . . ?
N2 Fe1 O3 S1 156.1(5) . . . . ?
N3 Fe1 O3 S1 -142.1(5) . . . . ?
N1 Fe1 O3 S1 -126.9(5) . . . . ?
O1 Fe1 N1 C1 -116.5(8) . . . . ?
O3 Fe1 N1 C1 64.5(3) . . . . ?
O2 Fe1 N1 C1 -29.2(3) . . . . ?
N2 Fe1 N1 C1 150.6(3) . . . . ?
N3 Fe1 N1 C1 -119.9(3) . . . . ?
O1 Fe1 N1 C11 125.8(8) . . . . ?
O3 Fe1 N1 C11 -53.2(3) . . . . ?
O2 Fe1 N1 C11 -146.9(3) . . . . ?
N2 Fe1 N1 C11 32.9(3) . . . . ?
N3 Fe1 N1 C11 122.4(3) . . . . ?
O1 Fe1 N1 C5 6.9(10) . . . . ?
O3 Fe1 N1 C5 -172.2(3) . . . . ?
O2 Fe1 N1 C5 94.1(3) . . . . ?
N2 Fe1 N1 C5 -86.1(3) . . . . ?
N3 Fe1 N1 C5 3.4(3) . . . . ?
O1 Fe1 N2 C16 -3.4(4) . . . . ?
O3 Fe1 N2 C16 -107.6(4) . . . . ?
O2 Fe1 N2 C16 164.7(4) . . . . ?
N3 Fe1 N2 C16 87.1(4) . . . . ?
N1 Fe1 N2 C16 164.3(4) . . . . ?
O1 Fe1 N2 C12 176.8(3) . . . . ?
O3 Fe1 N2 C12 72.6(3) . . . . ?
O2 Fe1 N2 C12 -15.1(6) . . . . ?
N3 Fe1 N2 C12 -92.7(3) . . . . ?
N1 Fe1 N2 C12 -15.5(3) . . . . ?
O1 Fe1 N3 C10 -1.3(4) . . . . ?
O3 Fe1 N3 C10 -166.4(5) . . . . ?
O2 Fe1 N3 C10 99.8(4) . . . . ?
N2 Fe1 N3 C10 -104.7(4) . . . . ?
N1 Fe1 N3 C10 178.0(4) . . . . ?
O1 Fe1 N3 C6 -178.9(4) . . . . ?
O3 Fe1 N3 C6 16.0(8) . . . . ?
O2 Fe1 N3 C6 -77.9(4) . . . . ?
N2 Fe1 N3 C6 77.7(4) . . . . ?
N1 Fe1 N3 C6 0.4(4) . . . . ?
C11 N1 C1 C2 159.0(4) . . . . ?
C5 N1 C1 C2 -76.4(5) . . . . ?
Fe1 N1 C1 C2 46.9(4) . . . . ?
Fe1 O2 C2 C3 -111.7(4) . . . . ?
Fe1 O2 C2 C4 129.0(4) . . . . ?
Fe1 O2 C2 C1 13.0(5) . . . . ?
N1 C1 C2 O2 -40.9(5) . . . . ?
N1 C1 C2 C3 79.8(5) . . . . ?
N1 C1 C2 C4 -156.9(4) . . . . ?
C1 N1 C5 C6 111.5(5) . . . . ?
C11 N1 C5 C6 -122.4(4) . . . . ?
Fe1 N1 C5 C6 -6.4(5) . . . . ?
C10 N3 C6 C7 -2.4(7) . . . . ?
Fe1 N3 C6 C7 175.4(4) . . . . ?
C10 N3 C6 C5 178.1(4) . . . . ?
Fe1 N3 C6 C5 -4.1(6) . . . . ?
N1 C5 C6 N3 7.0(7) . . . . ?
N1 C5 C6 C7 -172.5(5) . . . . ?
N3 C6 C7 C8 3.9(8) . . . . ?
C5 C6 C7 C8 -176.6(5) . . . . ?
C6 C7 C8 C9 -2.0(8) . . . . ?
C7 C8 C9 C10 -1.1(8) . . . . ?
C6 N3 C10 C9 -0.8(8) . . . . ?
Fe1 N3 C10 C9 -178.5(4) . . . . ?
C8 C9 C10 N3 2.6(8) . . . . ?
C1 N1 C11 C12 -157.6(4) . . . . ?
C5 N1 C11 C12 75.6(5) . . . . ?
Fe1 N1 C11 C12 -46.0(4) . . . . ?
C16 N2 C12 C13 -3.3(7) . . . . ?
Fe1 N2 C12 C13 176.5(4) . . . . ?
C16 N2 C12 C11 173.9(4) . . . . ?
Fe1 N2 C12 C11 -6.3(5) . . . . ?
N1 C11 C12 N2 36.9(6) . . . . ?
N1 C11 C12 C13 -146.0(5) . . . . ?
N2 C12 C13 C14 4.2(8) . . . . ?
C11 C12 C13 C14 -172.7(5) . . . . ?
C12 C13 C14 C15 -1.3(8) . . . . ?
C13 C14 C15 C16 -2.3(9) . . . . ?
C12 N2 C16 C15 -0.6(8) . . . . ?
Fe1 N2 C16 C15 179.6(4) . . . . ?
C14 C15 C16 N2 3.4(9) . . . . ?


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
O2 H2 O4 0.69(8) 1.95(8) 2.562(6) 147(9) 3_655


_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. 
;
#=========================================================================
#          END of CIF
#=========================================================================
_chemical_name_systematic        Fe(BPyA)SO4
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Methanol, Diethyl Ether'
_chemical_properties_physical    Efflorescent
_database_code_depnum_ccdc_archive 'CCDC 998916'
#######################################################################
#
#                 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_FeTPASO4

#=====================================================================

# 5. Chemical Data
_chemical_name_systematic        
;
write the name in a systematic formalism
;

_chemical_name_common            ?
_chemical_formula_iupac          'C37 H42 Fe2 N8 O14 S3'
_chemical_formula_moiety         'C36 H36 Fe2 N8 O5 S, 2(H O4 S), C H4 O'
_chemical_formula_sum            'C37 H42 Fe2 N8 O14 S3'
_chemical_formula_weight         1030.67
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'

#==========================================================================

# 6. CRYSTAL DATA

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

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

_cell_length_a                   12.8773(10)
_cell_length_b                   24.3493(19)
_cell_length_c                   13.5153(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.513(1)
_cell_angle_gamma                90.00
_cell_volume                     4137.1(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      28.61
_cell_special_details            
;
?  # Insert any comments here.
;

_exptl_crystal_description       Block
_exptl_crystal_colour            'Dark Green'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08

_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             2128
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, G. M., 1996)'
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_T_max  0.928

#==========================================================================
# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
The first 50 frames were rescanned at the end of data collection to
evaluate any possible decay phenomenon.  Since it was judged to be
negligible, no decay correction was applied to the data.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode with a mirror focusing unit'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'Bruker SMART APEX CCD-detector diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            46117
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_reflns_number_total             9116
_reflns_number_gt                8086
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'KENX (Sakai, 2004)'
_computing_publication_material  
;
SHELXL97, TEXSAN (Molecular Structure Corporation, 2001), 
KENX, and ORTEP (Johnson, 1976)
;


#=========================================================================

# 8. Refinement Data

_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)+(0.0305P)²+4.0837P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       'not refined'
_refine_ls_extinction_expression not_defined
_refine_ls_abs_structure_details not_defined
_refine_ls_number_reflns         9116
_refine_ls_number_parameters     734
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0708
_refine_ls_wR_factor_gt          0.0678
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.351

#=========================================================================
# 9. Atomic Coordinates and Displacement Parameters

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 0.212721(19) 0.232724(10) 0.928624(18) 0.01152(6) Uani 1 1 d . . .
Fe2 Fe 0.291139(19) 0.338410(10) 0.808389(17) 0.01096(6) Uani 1 1 d . . .
S1 S 0.45627(3) 0.266841(17) 0.96680(3) 0.01311(9) Uani 1 1 d . . .
S2 S 0.35965(3) 0.127708(18) 0.38017(3) 0.01551(9) Uani 1 1 d . . .
S3 S 0.67278(4) 0.023445(18) 0.86787(3) 0.01531(9) Uani 1 1 d . . .
O1 O 0.20150(9) 0.28656(5) 0.83656(9) 0.0133(2) Uani 1 1 d . . .
O1M O 0.16026(13) 0.13253(7) 0.53162(12) 0.0334(4) Uani 1 1 d . . .
O2 O 0.42177(10) 0.31880(5) 0.90686(10) 0.0182(3) Uani 1 1 d . . .
O3 O 0.36266(9) 0.24733(5) 1.00686(9) 0.0150(2) Uani 1 1 d . . .
O4 O 0.54028(10) 0.28160(5) 1.05316(9) 0.0188(3) Uani 1 1 d . . .
O5 O 0.48689(11) 0.22644(6) 0.90078(10) 0.0230(3) Uani 1 1 d . . .
O6 O 0.40019(11) 0.10665(6) 0.48113(10) 0.0231(3) Uani 1 1 d . . .
O7 O 0.24559(11) 0.15203(6) 0.37929(11) 0.0218(3) Uani 1 1 d . . .
O8 O 0.41912(11) 0.17309(6) 0.35187(10) 0.0226(3) Uani 1 1 d . . .
O9 O 0.34042(12) 0.08498(6) 0.30277(11) 0.0306(3) Uani 1 1 d . . .
O10 O 0.58394(11) -0.00597(6) 0.89264(11) 0.0238(3) Uani 1 1 d . . .
O11 O 0.77377(11) -0.00260(6) 0.91001(11) 0.0269(3) Uani 1 1 d . . .
O12 O 0.65712(13) 0.01974(6) 0.74832(10) 0.0289(3) Uani 1 1 d . . .
O13 O 0.67146(13) 0.08162(6) 0.88661(11) 0.0287(3) Uani 1 1 d . . .
N1 N 0.27392(12) 0.16418(6) 0.86077(11) 0.0148(3) Uani 1 1 d . . .
N2 N 0.21474(12) 0.16533(6) 1.04133(11) 0.0144(3) Uani 1 1 d . . .
N3 N 0.06253(12) 0.19467(6) 0.87106(11) 0.0143(3) Uani 1 1 d . . .
N4 N 0.16230(11) 0.27265(6) 1.05094(11) 0.0128(3) Uani 1 1 d . . .
N5 N 0.23990(12) 0.40234(6) 0.89478(11) 0.0145(3) Uani 1 1 d . . .
N6 N 0.17543(11) 0.38650(6) 0.69623(11) 0.0125(3) Uani 1 1 d . . .
N7 N 0.30373(11) 0.30233(6) 0.66859(11) 0.0129(3) Uani 1 1 d . . .
N8 N 0.39352(12) 0.40124(6) 0.75805(11) 0.0146(3) Uani 1 1 d . . .
C1 C 0.28581(14) 0.16287(7) 0.76437(14) 0.0161(3) Uani 1 1 d . . .
C1M C 0.1177(2) 0.08292(11) 0.5632(2) 0.0435(6) Uani 1 1 d . . .
H1M1 H 0.1727 0.0544 0.5742 0.065 Uiso 1 1 calc R . .
H1M2 H 0.0571 0.0709 0.5106 0.065 Uiso 1 1 calc R . .
H1M3 H 0.0942 0.0895 0.6264 0.065 Uiso 1 1 calc R . .
C2 C 0.34502(15) 0.12281(8) 0.72935(14) 0.0189(4) Uani 1 1 d . . .
C3 C 0.39292(15) 0.08238(8) 0.79638(15) 0.0196(4) Uani 1 1 d . . .
C4 C 0.37752(15) 0.08206(8) 0.89491(14) 0.0184(4) Uani 1 1 d . . .
C5 C 0.31722(14) 0.12393(7) 0.92481(13) 0.0160(3) Uani 1 1 d . . .
C6 C 0.30417(16) 0.12823(8) 1.03252(14) 0.0196(4) Uani 1 1 d . . .
C7 C 0.11050(16) 0.13661(8) 1.02130(14) 0.0196(4) Uani 1 1 d . . .
C8 C 0.03772(14) 0.15047(7) 0.92109(13) 0.0154(3) Uani 1 1 d . . .
C9 C -0.05346(15) 0.11975(8) 0.88443(15) 0.0190(4) Uani 1 1 d . . .
C10 C -0.11796(16) 0.13332(8) 0.79197(15) 0.0222(4) Uani 1 1 d . . .
C11 C -0.08980(15) 0.17775(8) 0.73848(15) 0.0199(4) Uani 1 1 d . . .
C12 C -0.00054(14) 0.20786(8) 0.78087(13) 0.0169(4) Uani 1 1 d . . .
C13 C 0.23459(15) 0.19103(7) 1.14305(13) 0.0151(3) Uani 1 1 d . . .
C14 C 0.17777(13) 0.24507(7) 1.13972(13) 0.0139(3) Uani 1 1 d . . .
C15 C 0.14894(14) 0.26736(8) 1.22430(13) 0.0154(3) Uani 1 1 d . . .
C16 C 0.10870(14) 0.32049(8) 1.21938(13) 0.0169(4) Uani 1 1 d . . .
C17 C 0.09622(14) 0.34944(8) 1.12920(14) 0.0161(3) Uani 1 1 d . . .
C18 C 0.12125(13) 0.32381(7) 1.04608(13) 0.0139(3) Uani 1 1 d . . .
C19 C 0.29196(15) 0.41850(8) 0.98750(14) 0.0186(4) Uani 1 1 d . . .
C20 C 0.25134(17) 0.45826(8) 1.04138(15) 0.0225(4) Uani 1 1 d . . .
C21 C 0.15476(17) 0.48252(8) 0.99816(15) 0.0234(4) Uani 1 1 d . . .
C22 C 0.10144(16) 0.46620(8) 0.90224(15) 0.0196(4) Uani 1 1 d . . .
C23 C 0.14561(14) 0.42541(7) 0.85275(13) 0.0148(3) Uani 1 1 d . . .
C24 C 0.09143(14) 0.40257(8) 0.75056(13) 0.0154(3) Uani 1 1 d . . .
C25 C 0.22440(14) 0.43612(8) 0.66053(14) 0.0164(4) Uani 1 1 d . . .
C26 C 0.34433(14) 0.43595(7) 0.68578(13) 0.0148(3) Uani 1 1 d . . .
C27 C 0.40044(16) 0.47192(8) 0.63712(16) 0.0224(4) Uani 1 1 d . . .
C28 C 0.51044(16) 0.47247(8) 0.66484(16) 0.0248(4) Uani 1 1 d . . .
C29 C 0.56180(15) 0.43691(8) 0.73988(15) 0.0203(4) Uani 1 1 d . . .
C30 C 0.50061(15) 0.40195(8) 0.78422(14) 0.0175(4) Uani 1 1 d . . .
C31 C 0.13577(14) 0.34807(8) 0.61139(13) 0.0153(3) Uani 1 1 d . . .
C32 C 0.22823(13) 0.31685(7) 0.58747(13) 0.0132(3) Uani 1 1 d . . .
C33 C 0.23463(15) 0.30233(7) 0.49002(13) 0.0163(3) Uani 1 1 d . . .
C34 C 0.31951(15) 0.27042(7) 0.47671(13) 0.0162(3) Uani 1 1 d . . .
C35 C 0.39477(15) 0.25377(8) 0.56048(14) 0.0177(4) Uani 1 1 d . . .
C36 C 0.38546(14) 0.27105(8) 0.65519(14) 0.0165(3) Uani 1 1 d . . .
H1A H 0.2537(17) 0.1908(9) 0.7236(16) 0.016(5) Uiso 1 1 d . . .
H2A H 0.3511(18) 0.1242(9) 0.6648(18) 0.025(6) Uiso 1 1 d . . .
H3A H 0.4370(17) 0.0549(9) 0.7771(16) 0.017(5) Uiso 1 1 d . . .
H4A H 0.4083(17) 0.0555(9) 0.9421(17) 0.020(5) Uiso 1 1 d . . .
H6A H 0.2950(19) 0.0917(10) 1.0600(18) 0.029(6) Uiso 1 1 d . . .
H6B H 0.3685(18) 0.1452(9) 1.0700(16) 0.019(5) Uiso 1 1 d . . .
H7A H 0.0733(19) 0.1478(10) 1.0725(18) 0.028(6) Uiso 1 1 d . . .
H7B H 0.1210(18) 0.0982(10) 1.0246(17) 0.025(6) Uiso 1 1 d . . .
H9A H -0.0691(17) 0.0908(9) 0.9209(17) 0.021(5) Uiso 1 1 d . . .
H10A H -0.182(2) 0.1122(10) 0.7675(18) 0.031(6) Uiso 1 1 d . . .
H11A H -0.1302(18) 0.1870(9) 0.6768(18) 0.023(6) Uiso 1 1 d . . .
H12A H 0.0201(16) 0.2388(8) 0.7453(15) 0.012(5) Uiso 1 1 d . . .
H13A H 0.3098(17) 0.1992(9) 1.1667(16) 0.016(5) Uiso 1 1 d . . .
H13B H 0.2119(17) 0.1672(9) 1.1903(17) 0.022(6) Uiso 1 1 d . . .
H15A H 0.1576(17) 0.2460(9) 1.2819(16) 0.017(5) Uiso 1 1 d . . .
H16A H 0.0876(17) 0.3361(9) 1.2733(16) 0.017(5) Uiso 1 1 d . . .
H17A H 0.0692(17) 0.3840(10) 1.1225(16) 0.020(5) Uiso 1 1 d . . .
H18A H 0.1093(16) 0.3410(8) 0.9831(16) 0.011(5) Uiso 1 1 d . . .
H19A H 0.3575(16) 0.4001(8) 1.0121(15) 0.011(5) Uiso 1 1 d . . .
H20A H 0.2871(18) 0.4676(10) 1.1033(18) 0.026(6) Uiso 1 1 d . . .
H21A H 0.1269(19) 0.5098(10) 1.0289(18) 0.028(6) Uiso 1 1 d . . .
H22A H 0.0399(18) 0.4828(9) 0.8699(17) 0.023(6) Uiso 1 1 d . . .
H24A H 0.0516(17) 0.3692(9) 0.7592(16) 0.017(5) Uiso 1 1 d . . .
H24B H 0.0423(17) 0.4291(9) 0.7130(16) 0.017(5) Uiso 1 1 d . . .
H25A H 0.2016(17) 0.4685(10) 0.6940(17) 0.023(6) Uiso 1 1 d . . .
H25B H 0.1969(17) 0.4410(9) 0.5915(18) 0.020(5) Uiso 1 1 d . . .
H27A H 0.3660(17) 0.4933(9) 0.5872(17) 0.018(5) Uiso 1 1 d . . .
H28A H 0.5508(18) 0.4949(9) 0.6321(17) 0.022(6) Uiso 1 1 d . . .
H29A H 0.6358(18) 0.4363(9) 0.7600(16) 0.018(5) Uiso 1 1 d . . .
H30A H 0.5308(17) 0.3767(9) 0.8323(17) 0.020(5) Uiso 1 1 d . . .
H31A H 0.0966(17) 0.3665(9) 0.5511(16) 0.017(5) Uiso 1 1 d . . .
H31B H 0.0860(17) 0.3220(9) 0.6316(16) 0.019(5) Uiso 1 1 d . . .
H33A H 0.1815(17) 0.3137(9) 0.4348(17) 0.019(5) Uiso 1 1 d . . .
H34A H 0.3250(19) 0.2600(10) 0.4127(18) 0.027(6) Uiso 1 1 d . . .
H35A H 0.4497(18) 0.2313(9) 0.5529(17) 0.023(6) Uiso 1 1 d . . .
H36A H 0.4348(17) 0.2613(9) 0.7128(17) 0.017(5) Uiso 1 1 d . . .
H40 H 0.228(2) 0.1432(12) 0.434(2) 0.046(8) Uiso 1 1 d . . .
H41 H 0.659(2) -0.0127(12) 0.737(2) 0.045(8) Uiso 1 1 d . . .
H42 H 0.116(3) 0.1641(15) 0.538(3) 0.075(11) Uiso 1 1 d . . .


#=========================================================================
# 10. Molecular Geometry

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 1.7914(12) . ?
Fe1 O3 2.0219(12) . ?
Fe1 N3 2.1337(15) . ?
Fe1 N1 2.1356(15) . ?
Fe1 N4 2.1364(14) . ?
Fe1 N2 2.2354(15) . ?
Fe2 O1 1.8061(12) . ?
Fe2 O2 1.9645(12) . ?
Fe2 N7 2.1214(14) . ?
Fe2 N5 2.1343(15) . ?
Fe2 N6 2.2159(14) . ?
Fe2 N8 2.2205(15) . ?
S1 O5 1.4395(14) . ?
S1 O4 1.4543(13) . ?
S1 O3 1.5015(12) . ?
S1 O2 1.5159(13) . ?
S2 O8 1.4425(14) . ?
S2 O6 1.4451(14) . ?
S2 O9 1.4580(14) . ?
S2 O7 1.5813(14) . ?
S3 O13 1.4397(14) . ?
S3 O11 1.4481(14) . ?
S3 O10 1.4491(14) . ?
S3 O12 1.5869(14) . ?
O1M C1M 1.429(3) . ?
O1M H42 0.98(4) . ?
O7 H40 0.84(3) . ?
O12 H41 0.81(3) . ?
N1 C1 1.345(2) . ?
N1 C5 1.346(2) . ?
N2 C13 1.481(2) . ?
N2 C7 1.485(2) . ?
N2 C6 1.488(2) . ?
N3 C8 1.346(2) . ?
N3 C12 1.349(2) . ?
N4 C18 1.349(2) . ?
N4 C14 1.352(2) . ?
N5 C19 1.346(2) . ?
N5 C23 1.347(2) . ?
N6 C31 1.482(2) . ?
N6 C24 1.485(2) . ?
N6 C25 1.491(2) . ?
N7 C36 1.343(2) . ?
N7 C32 1.345(2) . ?
N8 C26 1.342(2) . ?
N8 C30 1.347(2) . ?
C1 C2 1.383(3) . ?
C1 H1A 0.92(2) . ?
C1M H1M1 0.9800 . ?
C1M H1M2 0.9800 . ?
C1M H1M3 0.9800 . ?
C2 C3 1.389(3) . ?
C2 H2A 0.89(2) . ?
C3 C4 1.388(3) . ?
C3 H3A 0.95(2) . ?
C4 C5 1.393(3) . ?
C4 H4A 0.93(2) . ?
C5 C6 1.505(3) . ?
C6 H6A 0.98(2) . ?
C6 H6B 0.97(2) . ?
C7 C8 1.509(3) . ?
C7 H7A 0.96(2) . ?
C7 H7B 0.95(2) . ?
C8 C9 1.390(3) . ?
C9 C10 1.382(3) . ?
C9 H9A 0.91(2) . ?
C10 C11 1.392(3) . ?
C10 H10A 0.97(2) . ?
C11 C12 1.379(3) . ?
C11 H11A 0.91(2) . ?
C12 H12A 0.96(2) . ?
C13 C14 1.502(2) . ?
C13 H13A 0.97(2) . ?
C13 H13B 0.95(2) . ?
C14 C15 1.387(2) . ?
C15 C16 1.390(3) . ?
C15 H15A 0.92(2) . ?
C16 C17 1.387(3) . ?
C16 H16A 0.91(2) . ?
C17 C18 1.383(2) . ?
C17 H17A 0.91(2) . ?
C18 H18A 0.93(2) . ?
C19 C20 1.381(3) . ?
C19 H19A 0.95(2) . ?
C20 C21 1.386(3) . ?
C20 H20A 0.89(2) . ?
C21 C22 1.387(3) . ?
C21 H21A 0.90(2) . ?
C22 C23 1.386(2) . ?
C22 H22A 0.91(2) . ?
C23 C24 1.512(2) . ?
C24 H24A 0.98(2) . ?
C24 H24B 0.97(2) . ?
C25 C26 1.508(2) . ?
C25 H25A 0.98(2) . ?
C25 H25B 0.93(2) . ?
C26 C27 1.388(3) . ?
C27 C28 1.384(3) . ?
C27 H27A 0.89(2) . ?
C28 C29 1.387(3) . ?
C28 H28A 0.93(2) . ?
C29 C30 1.382(3) . ?
C29 H29A 0.93(2) . ?
C30 H30A 0.92(2) . ?
C31 C32 1.506(2) . ?
C31 H31A 0.97(2) . ?
C31 H31B 0.98(2) . ?
C32 C33 1.383(2) . ?
C33 C34 1.384(3) . ?
C33 H33A 0.94(2) . ?
C34 C35 1.382(3) . ?
C34 H34A 0.92(2) . ?
C35 C36 1.377(3) . ?
C35 H35A 0.92(2) . ?
C36 H36A 0.92(2) . ?

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 O3 99.13(5) . . ?
O1 Fe1 N3 97.71(6) . . ?
O3 Fe1 N3 162.66(5) . . ?
O1 Fe1 N1 104.79(6) . . ?
O3 Fe1 N1 87.86(5) . . ?
N3 Fe1 N1 83.90(6) . . ?
O1 Fe1 N4 102.25(6) . . ?
O3 Fe1 N4 86.05(5) . . ?
N3 Fe1 N4 94.38(5) . . ?
N1 Fe1 N4 152.89(6) . . ?
O1 Fe1 N2 176.14(6) . . ?
O3 Fe1 N2 84.49(5) . . ?
N3 Fe1 N2 78.78(6) . . ?
N1 Fe1 N2 76.59(5) . . ?
N4 Fe1 N2 76.55(5) . . ?
O1 Fe2 O2 100.36(5) . . ?
O1 Fe2 N7 94.24(5) . . ?
O2 Fe2 N7 106.46(6) . . ?
O1 Fe2 N5 96.15(5) . . ?
O2 Fe2 N5 97.33(6) . . ?
N7 Fe2 N5 151.83(6) . . ?
O1 Fe2 N6 98.50(5) . . ?
O2 Fe2 N6 160.41(5) . . ?
N7 Fe2 N6 77.25(5) . . ?
N5 Fe2 N6 75.35(5) . . ?
O1 Fe2 N8 174.44(5) . . ?
O2 Fe2 N8 84.08(5) . . ?
N7 Fe2 N8 81.22(5) . . ?
N5 Fe2 N8 86.53(6) . . ?
N6 Fe2 N8 77.42(5) . . ?
O5 S1 O4 114.23(8) . . ?
O5 S1 O3 110.88(8) . . ?
O4 S1 O3 107.73(7) . . ?
O5 S1 O2 109.09(8) . . ?
O4 S1 O2 107.67(8) . . ?
O3 S1 O2 106.95(7) . . ?
O8 S2 O6 114.72(8) . . ?
O8 S2 O9 111.95(9) . . ?
O6 S2 O9 113.25(9) . . ?
O8 S2 O7 104.88(8) . . ?
O6 S2 O7 106.55(8) . . ?
O9 S2 O7 104.40(8) . . ?
O13 S3 O11 113.93(9) . . ?
O13 S3 O10 113.93(9) . . ?
O11 S3 O10 112.29(9) . . ?
O13 S3 O12 103.37(9) . . ?
O11 S3 O12 106.31(9) . . ?
O10 S3 O12 105.94(9) . . ?
Fe1 O1 Fe2 134.34(7) . . ?
C1M O1M H42 111(2) . . ?
S1 O2 Fe2 132.35(8) . . ?
S1 O3 Fe1 128.12(7) . . ?
S2 O7 H40 109(2) . . ?
S3 O12 H41 105(2) . . ?
C1 N1 C5 119.18(15) . . ?
C1 N1 Fe1 124.38(12) . . ?
C5 N1 Fe1 115.65(12) . . ?
C13 N2 C7 109.60(14) . . ?
C13 N2 C6 110.47(14) . . ?
C7 N2 C6 112.58(15) . . ?
C13 N2 Fe1 107.24(10) . . ?
C7 N2 Fe1 110.16(11) . . ?
C6 N2 Fe1 106.62(10) . . ?
C8 N3 C12 118.84(16) . . ?
C8 N3 Fe1 117.34(12) . . ?
C12 N3 Fe1 123.15(12) . . ?
C18 N4 C14 118.86(15) . . ?
C18 N4 Fe1 124.33(12) . . ?
C14 N4 Fe1 116.74(11) . . ?
C19 N5 C23 119.51(16) . . ?
C19 N5 Fe2 124.89(13) . . ?
C23 N5 Fe2 115.52(12) . . ?
C31 N6 C24 112.52(14) . . ?
C31 N6 C25 111.11(14) . . ?
C24 N6 C25 110.54(14) . . ?
C31 N6 Fe2 105.28(10) . . ?
C24 N6 Fe2 104.77(10) . . ?
C25 N6 Fe2 112.38(10) . . ?
C36 N7 C32 119.22(15) . . ?
C36 N7 Fe2 124.64(12) . . ?
C32 N7 Fe2 115.84(11) . . ?
C26 N8 C30 118.55(16) . . ?
C26 N8 Fe2 116.03(12) . . ?
C30 N8 Fe2 124.76(12) . . ?
N1 C1 C2 122.36(17) . . ?
N1 C1 H1A 115.7(13) . . ?
C2 C1 H1A 121.9(13) . . ?
O1M C1M H1M1 109.5 . . ?
O1M C1M H1M2 109.5 . . ?
H1M1 C1M H1M2 109.5 . . ?
O1M C1M H1M3 109.5 . . ?
H1M1 C1M H1M3 109.5 . . ?
H1M2 C1M H1M3 109.5 . . ?
C1 C2 C3 118.46(17) . . ?
C1 C2 H2A 118.6(15) . . ?
C3 C2 H2A 123.0(15) . . ?
C4 C3 C2 119.63(17) . . ?
C4 C3 H3A 118.5(13) . . ?
C2 C3 H3A 121.8(13) . . ?
C3 C4 C5 118.58(17) . . ?
C3 C4 H4A 122.1(14) . . ?
C5 C4 H4A 119.3(14) . . ?
N1 C5 C4 121.71(16) . . ?
N1 C5 C6 116.99(16) . . ?
C4 C5 C6 121.16(16) . . ?
N2 C6 C5 111.73(15) . . ?
N2 C6 H6A 111.2(14) . . ?
C5 C6 H6A 110.6(14) . . ?
N2 C6 H6B 106.8(13) . . ?
C5 C6 H6B 105.9(13) . . ?
H6A C6 H6B 110.5(19) . . ?
N2 C7 C8 114.80(15) . . ?
N2 C7 H7A 107.9(14) . . ?
C8 C7 H7A 105.8(14) . . ?
N2 C7 H7B 110.1(14) . . ?
C8 C7 H7B 108.6(14) . . ?
H7A C7 H7B 110(2) . . ?
N3 C8 C9 121.70(17) . . ?
N3 C8 C7 117.44(16) . . ?
C9 C8 C7 120.81(16) . . ?
C10 C9 C8 119.31(18) . . ?
C10 C9 H9A 121.1(14) . . ?
C8 C9 H9A 119.6(14) . . ?
C9 C10 C11 118.81(18) . . ?
C9 C10 H10A 118.8(15) . . ?
C11 C10 H10A 122.4(15) . . ?
C12 C11 C10 119.01(18) . . ?
C12 C11 H11A 120.5(14) . . ?
C10 C11 H11A 120.5(14) . . ?
N3 C12 C11 122.23(17) . . ?
N3 C12 H12A 117.4(12) . . ?
C11 C12 H12A 120.3(12) . . ?
N2 C13 C14 110.94(14) . . ?
N2 C13 H13A 110.5(12) . . ?
C14 C13 H13A 106.0(12) . . ?
N2 C13 H13B 110.3(13) . . ?
C14 C13 H13B 109.6(13) . . ?
H13A C13 H13B 109.4(18) . . ?
N4 C14 C15 121.54(16) . . ?
N4 C14 C13 116.04(15) . . ?
C15 C14 C13 122.28(16) . . ?
C14 C15 C16 119.25(16) . . ?
C14 C15 H15A 118.0(13) . . ?
C16 C15 H15A 122.7(13) . . ?
C17 C16 C15 119.09(17) . . ?
C17 C16 H16A 119.4(13) . . ?
C15 C16 H16A 121.4(13) . . ?
C18 C17 C16 118.78(17) . . ?
C18 C17 H17A 119.3(14) . . ?
C16 C17 H17A 121.9(14) . . ?
N4 C18 C17 122.35(16) . . ?
N4 C18 H18A 116.4(12) . . ?
C17 C18 H18A 121.3(12) . . ?
N5 C19 C20 121.80(18) . . ?
N5 C19 H19A 114.4(12) . . ?
C20 C19 H19A 123.8(12) . . ?
C19 C20 C21 118.97(19) . . ?
C19 C20 H20A 119.7(15) . . ?
C21 C20 H20A 121.3(15) . . ?
C20 C21 C22 119.27(18) . . ?
C20 C21 H21A 122.1(15) . . ?
C22 C21 H21A 118.6(15) . . ?
C23 C22 C21 118.98(18) . . ?
C23 C22 H22A 119.4(14) . . ?
C21 C22 H22A 121.6(14) . . ?
N5 C23 C22 121.46(17) . . ?
N5 C23 C24 115.29(15) . . ?
C22 C23 C24 123.22(17) . . ?
N6 C24 C23 107.89(14) . . ?
N6 C24 H24A 107.2(12) . . ?
C23 C24 H24A 110.2(12) . . ?
N6 C24 H24B 112.3(13) . . ?
C23 C24 H24B 110.7(13) . . ?
H24A C24 H24B 108.4(17) . . ?
N6 C25 C26 114.13(14) . . ?
N6 C25 H25A 108.1(13) . . ?
C26 C25 H25A 106.9(13) . . ?
N6 C25 H25B 109.4(14) . . ?
C26 C25 H25B 112.1(14) . . ?
H25A C25 H25B 105.8(18) . . ?
N8 C26 C27 121.99(17) . . ?
N8 C26 C25 117.73(15) . . ?
C27 C26 C25 120.24(16) . . ?
C28 C27 C26 119.01(18) . . ?
C28 C27 H27A 120.8(14) . . ?
C26 C27 H27A 120.2(14) . . ?
C27 C28 C29 119.31(18) . . ?
C27 C28 H28A 121.4(14) . . ?
C29 C28 H28A 119.2(14) . . ?
C30 C29 C28 118.37(18) . . ?
C30 C29 H29A 120.4(13) . . ?
C28 C29 H29A 121.2(13) . . ?
N8 C30 C29 122.77(17) . . ?
N8 C30 H30A 115.4(14) . . ?
C29 C30 H30A 121.8(14) . . ?
N6 C31 C32 109.20(14) . . ?
N6 C31 H31A 112.8(13) . . ?
C32 C31 H31A 110.2(12) . . ?
N6 C31 H31B 109.2(13) . . ?
C32 C31 H31B 109.2(13) . . ?
H31A C31 H31B 106.3(17) . . ?
N7 C32 C33 121.81(16) . . ?
N7 C32 C31 115.03(15) . . ?
C33 C32 C31 123.13(16) . . ?
C32 C33 C34 118.61(16) . . ?
C32 C33 H33A 119.9(13) . . ?
C34 C33 H33A 121.5(13) . . ?
C35 C34 C33 119.44(16) . . ?
C35 C34 H34A 120.5(15) . . ?
C33 C34 H34A 120.1(15) . . ?
C36 C35 C34 119.01(17) . . ?
C36 C35 H35A 120.7(14) . . ?
C34 C35 H35A 120.3(14) . . ?
N7 C36 C35 121.83(16) . . ?
N7 C36 H36A 116.7(13) . . ?
C35 C36 H36A 121.4(13) . . ?

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
O3 Fe1 O1 Fe2 3.07(10) . . . . ?
N3 Fe1 O1 Fe2 -172.80(9) . . . . ?
N1 Fe1 O1 Fe2 -87.11(10) . . . . ?
N4 Fe1 O1 Fe2 90.98(10) . . . . ?
N2 Fe1 O1 Fe2 162.5(8) . . . . ?
O2 Fe2 O1 Fe1 3.24(11) . . . . ?
N7 Fe2 O1 Fe1 110.83(10) . . . . ?
N5 Fe2 O1 Fe1 -95.39(10) . . . . ?
N6 Fe2 O1 Fe1 -171.44(9) . . . . ?
N8 Fe2 O1 Fe1 146.0(5) . . . . ?
O5 S1 O2 Fe2 76.36(12) . . . . ?
O4 S1 O2 Fe2 -159.17(10) . . . . ?
O3 S1 O2 Fe2 -43.63(13) . . . . ?
O1 Fe2 O2 S1 18.22(12) . . . . ?
N7 Fe2 O2 S1 -79.39(12) . . . . ?
N5 Fe2 O2 S1 115.88(11) . . . . ?
N6 Fe2 O2 S1 -177.65(11) . . . . ?
N8 Fe2 O2 S1 -158.40(12) . . . . ?
O5 S1 O3 Fe1 -65.43(11) . . . . ?
O4 S1 O3 Fe1 168.90(9) . . . . ?
O2 S1 O3 Fe1 53.40(11) . . . . ?
O1 Fe1 O3 S1 -35.84(10) . . . . ?
N3 Fe1 O3 S1 130.32(16) . . . . ?
N1 Fe1 O3 S1 68.80(10) . . . . ?
N4 Fe1 O3 S1 -137.63(10) . . . . ?
N2 Fe1 O3 S1 145.53(10) . . . . ?
O1 Fe1 N1 C1 -7.73(15) . . . . ?
O3 Fe1 N1 C1 -106.61(15) . . . . ?
N3 Fe1 N1 C1 88.67(15) . . . . ?
N4 Fe1 N1 C1 176.35(13) . . . . ?
N2 Fe1 N1 C1 168.55(15) . . . . ?
O1 Fe1 N1 C5 161.97(12) . . . . ?
O3 Fe1 N1 C5 63.09(13) . . . . ?
N3 Fe1 N1 C5 -101.63(13) . . . . ?
N4 Fe1 N1 C5 -13.9(2) . . . . ?
N2 Fe1 N1 C5 -21.75(12) . . . . ?
O1 Fe1 N2 C13 -100.2(8) . . . . ?
O3 Fe1 N2 C13 59.37(11) . . . . ?
N3 Fe1 N2 C13 -125.20(11) . . . . ?
N1 Fe1 N2 C13 148.47(12) . . . . ?
N4 Fe1 N2 C13 -27.88(11) . . . . ?
O1 Fe1 N2 C7 19.0(9) . . . . ?
O3 Fe1 N2 C7 178.58(12) . . . . ?
N3 Fe1 N2 C7 -5.99(11) . . . . ?
N1 Fe1 N2 C7 -92.31(12) . . . . ?
N4 Fe1 N2 C7 91.34(12) . . . . ?
O1 Fe1 N2 C6 141.5(8) . . . . ?
O3 Fe1 N2 C6 -58.97(11) . . . . ?
N3 Fe1 N2 C6 116.46(12) . . . . ?
N1 Fe1 N2 C6 30.13(11) . . . . ?
N4 Fe1 N2 C6 -146.22(12) . . . . ?
O1 Fe1 N3 C8 -179.63(12) . . . . ?
O3 Fe1 N3 C8 14.2(3) . . . . ?
N1 Fe1 N3 C8 76.22(13) . . . . ?
N4 Fe1 N3 C8 -76.62(13) . . . . ?
N2 Fe1 N3 C8 -1.27(12) . . . . ?
O1 Fe1 N3 C12 9.88(14) . . . . ?
O3 Fe1 N3 C12 -156.33(16) . . . . ?
N1 Fe1 N3 C12 -94.27(14) . . . . ?
N4 Fe1 N3 C12 112.89(14) . . . . ?
N2 Fe1 N3 C12 -171.76(14) . . . . ?
O1 Fe1 N4 C18 7.10(14) . . . . ?
O3 Fe1 N4 C18 105.60(14) . . . . ?
N3 Fe1 N4 C18 -91.78(14) . . . . ?
N1 Fe1 N4 C18 -176.94(13) . . . . ?
N2 Fe1 N4 C18 -169.13(14) . . . . ?
O1 Fe1 N4 C14 -169.76(12) . . . . ?
O3 Fe1 N4 C14 -71.26(12) . . . . ?
N3 Fe1 N4 C14 91.36(12) . . . . ?
N1 Fe1 N4 C14 6.2(2) . . . . ?
N2 Fe1 N4 C14 14.01(12) . . . . ?
O1 Fe2 N5 C19 101.24(15) . . . . ?
O2 Fe2 N5 C19 -0.07(15) . . . . ?
N7 Fe2 N5 C19 -147.74(14) . . . . ?
N6 Fe2 N5 C19 -161.54(15) . . . . ?
N8 Fe2 N5 C19 -83.65(15) . . . . ?
O1 Fe2 N5 C23 -75.51(12) . . . . ?
O2 Fe2 N5 C23 -176.82(12) . . . . ?
N7 Fe2 N5 C23 35.51(19) . . . . ?
N6 Fe2 N5 C23 21.71(12) . . . . ?
N8 Fe2 N5 C23 99.60(12) . . . . ?
O1 Fe2 N6 C31 -62.13(11) . . . . ?
O2 Fe2 N6 C31 133.65(16) . . . . ?
N7 Fe2 N6 C31 30.33(10) . . . . ?
N5 Fe2 N6 C31 -156.31(11) . . . . ?
N8 Fe2 N6 C31 114.02(11) . . . . ?
O1 Fe2 N6 C24 56.72(11) . . . . ?
O2 Fe2 N6 C24 -107.49(18) . . . . ?
N7 Fe2 N6 C24 149.18(11) . . . . ?
N5 Fe2 N6 C24 -37.45(11) . . . . ?
N8 Fe2 N6 C24 -127.13(11) . . . . ?
O1 Fe2 N6 C25 176.78(11) . . . . ?
O2 Fe2 N6 C25 12.6(2) . . . . ?
N7 Fe2 N6 C25 -90.77(12) . . . . ?
N5 Fe2 N6 C25 82.60(11) . . . . ?
N8 Fe2 N6 C25 -7.07(11) . . . . ?
O1 Fe2 N7 C36 -100.20(14) . . . . ?
O2 Fe2 N7 C36 1.92(15) . . . . ?
N5 Fe2 N7 C36 148.34(14) . . . . ?
N6 Fe2 N7 C36 162.03(15) . . . . ?
N8 Fe2 N7 C36 83.04(14) . . . . ?
O1 Fe2 N7 C32 86.24(12) . . . . ?
O2 Fe2 N7 C32 -171.64(12) . . . . ?
N5 Fe2 N7 C32 -25.22(19) . . . . ?
N6 Fe2 N7 C32 -11.53(12) . . . . ?
N8 Fe2 N7 C32 -90.52(12) . . . . ?
O1 Fe2 N8 C26 41.1(6) . . . . ?
O2 Fe2 N8 C26 -175.66(13) . . . . ?
N7 Fe2 N8 C26 76.63(13) . . . . ?
N5 Fe2 N8 C26 -77.92(13) . . . . ?
N6 Fe2 N8 C26 -2.17(12) . . . . ?
O1 Fe2 N8 C30 -129.4(5) . . . . ?
O2 Fe2 N8 C30 13.84(14) . . . . ?
N7 Fe2 N8 C30 -93.87(15) . . . . ?
N5 Fe2 N8 C30 111.58(15) . . . . ?
N6 Fe2 N8 C30 -172.66(15) . . . . ?
C5 N1 C1 C2 -2.9(3) . . . . ?
Fe1 N1 C1 C2 166.51(14) . . . . ?
N1 C1 C2 C3 0.5(3) . . . . ?
C1 C2 C3 C4 2.1(3) . . . . ?
C2 C3 C4 C5 -2.4(3) . . . . ?
C1 N1 C5 C4 2.5(3) . . . . ?
Fe1 N1 C5 C4 -167.77(14) . . . . ?
C1 N1 C5 C6 178.33(17) . . . . ?
Fe1 N1 C5 C6 8.1(2) . . . . ?
C3 C4 C5 N1 0.1(3) . . . . ?
C3 C4 C5 C6 -175.54(18) . . . . ?
C13 N2 C6 C5 -151.48(15) . . . . ?
C7 N2 C6 C5 85.63(19) . . . . ?
Fe1 N2 C6 C5 -35.27(18) . . . . ?
N1 C5 C6 N2 19.9(2) . . . . ?
C4 C5 C6 N2 -164.25(17) . . . . ?
C13 N2 C7 C8 129.73(16) . . . . ?
C6 N2 C7 C8 -106.90(18) . . . . ?
Fe1 N2 C7 C8 11.96(19) . . . . ?
C12 N3 C8 C9 -3.0(3) . . . . ?
Fe1 N3 C8 C9 -173.87(13) . . . . ?
C12 N3 C8 C7 179.48(16) . . . . ?
Fe1 N3 C8 C7 8.6(2) . . . . ?
N2 C7 C8 N3 -14.0(2) . . . . ?
N2 C7 C8 C9 168.41(16) . . . . ?
N3 C8 C9 C10 3.0(3) . . . . ?
C7 C8 C9 C10 -179.51(18) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C9 C10 C11 C12 -2.1(3) . . . . ?
C8 N3 C12 C11 0.3(3) . . . . ?
Fe1 N3 C12 C11 170.68(14) . . . . ?
C10 C11 C12 N3 2.2(3) . . . . ?
C7 N2 C13 C14 -81.63(18) . . . . ?
C6 N2 C13 C14 153.76(15) . . . . ?
Fe1 N2 C13 C14 37.95(16) . . . . ?
C18 N4 C14 C15 2.3(2) . . . . ?
Fe1 N4 C14 C15 179.38(13) . . . . ?
C18 N4 C14 C13 -173.52(15) . . . . ?
Fe1 N4 C14 C13 3.51(19) . . . . ?
N2 C13 C14 N4 -29.1(2) . . . . ?
N2 C13 C14 C15 155.11(16) . . . . ?
N4 C14 C15 C16 -3.6(3) . . . . ?
C13 C14 C15 C16 171.97(16) . . . . ?
C14 C15 C16 C17 1.4(3) . . . . ?
C15 C16 C17 C18 2.0(3) . . . . ?
C14 N4 C18 C17 1.2(2) . . . . ?
Fe1 N4 C18 C17 -175.59(13) . . . . ?
C16 C17 C18 N4 -3.4(3) . . . . ?
C23 N5 C19 C20 0.1(3) . . . . ?
Fe2 N5 C19 C20 -176.55(14) . . . . ?
N5 C19 C20 C21 -0.6(3) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C20 C21 C22 C23 0.9(3) . . . . ?
C19 N5 C23 C22 1.0(3) . . . . ?
Fe2 N5 C23 C22 177.95(13) . . . . ?
C19 N5 C23 C24 -177.36(15) . . . . ?
Fe2 N5 C23 C24 -0.42(19) . . . . ?
C21 C22 C23 N5 -1.5(3) . . . . ?
C21 C22 C23 C24 176.73(17) . . . . ?
C31 N6 C24 C23 161.69(14) . . . . ?
C25 N6 C24 C23 -73.44(17) . . . . ?
Fe2 N6 C24 C23 47.84(15) . . . . ?
N5 C23 C24 N6 -33.3(2) . . . . ?
C22 C23 C24 N6 148.36(17) . . . . ?
C31 N6 C25 C26 -102.92(17) . . . . ?
C24 N6 C25 C26 131.41(16) . . . . ?
Fe2 N6 C25 C26 14.76(18) . . . . ?
C30 N8 C26 C27 0.5(3) . . . . ?
Fe2 N8 C26 C27 -170.57(14) . . . . ?
C30 N8 C26 C25 -177.60(16) . . . . ?
Fe2 N8 C26 C25 11.3(2) . . . . ?
N6 C25 C26 N8 -17.6(2) . . . . ?
N6 C25 C26 C27 164.24(17) . . . . ?
N8 C26 C27 C28 -0.8(3) . . . . ?
C25 C26 C27 C28 177.31(18) . . . . ?
C26 C27 C28 C29 0.4(3) . . . . ?
C27 C28 C29 C30 0.2(3) . . . . ?
C26 N8 C30 C29 0.1(3) . . . . ?
Fe2 N8 C30 C29 170.35(14) . . . . ?
C28 C29 C30 N8 -0.4(3) . . . . ?
C24 N6 C31 C32 -157.79(14) . . . . ?
C25 N6 C31 C32 77.66(17) . . . . ?
Fe2 N6 C31 C32 -44.26(15) . . . . ?
C36 N7 C32 C33 -2.7(3) . . . . ?
Fe2 N7 C32 C33 171.24(13) . . . . ?
C36 N7 C32 C31 175.36(16) . . . . ?
Fe2 N7 C32 C31 -10.72(19) . . . . ?
N6 C31 C32 N7 38.4(2) . . . . ?
N6 C31 C32 C33 -143.59(17) . . . . ?
N7 C32 C33 C34 2.2(3) . . . . ?
C31 C32 C33 C34 -175.67(17) . . . . ?
C32 C33 C34 C35 0.3(3) . . . . ?
C33 C34 C35 C36 -2.3(3) . . . . ?
C32 N7 C36 C35 0.6(3) . . . . ?
Fe2 N7 C36 C35 -172.76(14) . . . . ?
C34 C35 C36 N7 1.9(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. 
;

#=========================================================================
#          END of CIF
#=========================================================================
_database_code_depnum_ccdc_archive 'CCDC 998917'
