# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_hklf4
_database_code_depnum_ccdc_archive 'CCDC 933626'
_audit_update_record             
;
2013-04-11 deposited with the CCDC.
2017-07-04 downloaded from the CCDC.
;
#TrackingRef '19382_web_deposit_cif_file_0_DrSandeepKaur-Ghumaan_1365676293.SKG230.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H28 Fe N6 O2 P2 S2'
_chemical_formula_weight         566.39

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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

_cell_length_a                   6.7520(2)
_cell_length_b                   20.5370(5)
_cell_length_c                   17.4119(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.934(2)
_cell_angle_gamma                90.00
_cell_volume                     2370.60(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4124
_cell_measurement_theta_min      3.5658
_cell_measurement_theta_max      32.7476

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_min  0.7711
_exptl_absorpt_correction_T_max  0.8208
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(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  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14463
_diffrn_reflns_av_R_equivalents  0.1027
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.64
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4136
_reflns_number_gt                3276
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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)+(0.0948P)²+2.0999P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4136
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0603
_refine_ls_wR_factor_ref         0.1628
_refine_ls_wR_factor_gt          0.1500
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.55501(8) 0.13743(3) 0.26450(3) 0.0118(2) Uani 1 1 d . . .
S1 S 0.83167(16) 0.08067(6) 0.23970(7) 0.0159(3) Uani 1 1 d . . .
S2 S 0.39625(15) 0.03943(6) 0.28000(7) 0.0150(3) Uani 1 1 d . . .
P1 P 0.69851(17) 0.13087(6) 0.39119(7) 0.0130(3) Uani 1 1 d . . .
P2 P 0.42545(17) 0.12868(6) 0.13718(7) 0.0139(3) Uani 1 1 d . . .
N1 N 0.6856(6) 0.1599(2) 0.5447(2) 0.0194(9) Uani 1 1 d . . .
N2 N 1.0202(5) 0.1644(2) 0.5076(2) 0.0173(8) Uani 1 1 d . . .
N3 N 0.8590(6) 0.0587(2) 0.5205(2) 0.0183(9) Uani 1 1 d . . .
N4 N 0.4447(6) 0.1647(2) -0.0133(2) 0.0206(9) Uani 1 1 d . . .
N5 N 0.1038(6) 0.1521(2) 0.0165(2) 0.0219(9) Uani 1 1 d . . .
N6 N 0.3128(7) 0.0556(2) 0.0043(2) 0.0270(10) Uani 1 1 d . . .
O1 O 0.2076(5) 0.21031(18) 0.2942(2) 0.0271(8) Uani 1 1 d . . .
O2 O 0.7668(5) 0.25660(18) 0.2407(2) 0.0305(9) Uani 1 1 d . . .
C1 C 0.3411(7) 0.1806(2) 0.2827(3) 0.0160(10) Uani 1 1 d . . .
C2 C 0.6861(7) 0.2103(3) 0.2508(3) 0.0188(10) Uani 1 1 d . . .
C3 C 0.7634(6) -0.0016(2) 0.2473(2) 0.0132(9) Uani 1 1 d . . .
C4 C 0.9007(7) -0.0499(2) 0.2368(3) 0.0166(10) Uani 1 1 d . . .
H4 H 1.0284 -0.0380 0.2258 0.020 Uiso 1 1 calc R . .
C5 C 0.8535(7) -0.1148(3) 0.2420(3) 0.0210(11) Uani 1 1 d . . .
H5 H 0.9483 -0.1473 0.2348 0.025 Uiso 1 1 calc R . .
C6 C 0.6679(8) -0.1325(2) 0.2579(3) 0.0228(11) Uani 1 1 d . . .
H6 H 0.6348 -0.1772 0.2615 0.027 Uiso 1 1 calc R . .
C7 C 0.5309(7) -0.0851(2) 0.2684(3) 0.0191(10) Uani 1 1 d . . .
H7 H 0.4033 -0.0978 0.2788 0.023 Uiso 1 1 calc R . .
C8 C 0.5754(6) -0.0188(2) 0.2641(2) 0.0149(10) Uani 1 1 d . . .
C9 C 0.5669(7) 0.1666(2) 0.4646(3) 0.0179(10) Uani 1 1 d . . .
H9A H 0.5412 0.2133 0.4528 0.022 Uiso 1 1 calc R . .
H9B H 0.4350 0.1447 0.4616 0.022 Uiso 1 1 calc R . .
C10 C 0.8786(7) 0.1940(3) 0.5520(3) 0.0206(10) Uani 1 1 d . . .
H10A H 0.9434 0.1954 0.6080 0.025 Uiso 1 1 calc R . .
H10B H 0.8522 0.2395 0.5341 0.025 Uiso 1 1 calc R . .
C11 C 0.7236(7) 0.0922(3) 0.5650(3) 0.0237(11) Uani 1 1 d . . .
H11A H 0.5931 0.0688 0.5566 0.028 Uiso 1 1 calc R . .
H11B H 0.7833 0.0894 0.6215 0.028 Uiso 1 1 calc R . .
C12 C 0.7630(7) 0.0518(2) 0.4376(3) 0.0177(10) Uani 1 1 d . . .
H12A H 0.6390 0.0253 0.4337 0.021 Uiso 1 1 calc R . .
H12B H 0.8560 0.0285 0.4094 0.021 Uiso 1 1 calc R . .
C13 C 0.9426(6) 0.1714(2) 0.4231(3) 0.0172(10) Uani 1 1 d . . .
H13A H 1.0419 0.1528 0.3940 0.021 Uiso 1 1 calc R . .
H13B H 0.9278 0.2183 0.4100 0.021 Uiso 1 1 calc R . .
C14 C 1.0462(7) 0.0960(2) 0.5293(3) 0.0192(10) Uani 1 1 d . . .
H14A H 1.1166 0.0932 0.5845 0.023 Uiso 1 1 calc R . .
H14B H 1.1343 0.0754 0.4968 0.023 Uiso 1 1 calc R . .
C15 C 0.1668(6) 0.1580(3) 0.1015(3) 0.0181(10) Uani 1 1 d . . .
H15A H 0.0727 0.1328 0.1273 0.022 Uiso 1 1 calc R . .
H15B H 0.1579 0.2042 0.1166 0.022 Uiso 1 1 calc R . .
C16 C 0.1115(8) 0.0829(3) -0.0068(3) 0.0289(12) Uani 1 1 d . . .
H16A H 0.0303 0.0569 0.0237 0.035 Uiso 1 1 calc R . .
H16B H 0.0480 0.0789 -0.0627 0.035 Uiso 1 1 calc R . .
C17 C 0.2371(7) 0.1896(3) -0.0247(3) 0.0217(11) Uani 1 1 d . . .
H17A H 0.1790 0.1894 -0.0814 0.026 Uiso 1 1 calc R . .
H17B H 0.2407 0.2353 -0.0065 0.026 Uiso 1 1 calc R . .
C18 C 0.5492(7) 0.1738(3) 0.0680(3) 0.0186(10) Uani 1 1 d . . .
H18A H 0.5518 0.2207 0.0811 0.022 Uiso 1 1 calc R . .
H18B H 0.6905 0.1587 0.0734 0.022 Uiso 1 1 calc R . .
C19 C 0.4023(8) 0.0492(3) 0.0877(3) 0.0245(11) Uani 1 1 d . . .
H19A H 0.5375 0.0291 0.0931 0.029 Uiso 1 1 calc R . .
H19B H 0.3171 0.0201 0.1131 0.029 Uiso 1 1 calc R . .
C20 C 0.4402(8) 0.0966(3) -0.0359(3) 0.0277(12) Uani 1 1 d . . .
H20A H 0.5797 0.0793 -0.0247 0.033 Uiso 1 1 calc R . .
H20B H 0.3904 0.0934 -0.0930 0.033 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 1.774(5) . ?
Fe1 C2 1.777(5) . ?
Fe1 P2 2.2308(13) . ?
Fe1 P1 2.2388(13) . ?
Fe1 S1 2.3109(12) . ?
Fe1 S2 2.3200(13) . ?
S1 C3 1.762(5) . ?
S2 C8 1.760(4) . ?
P1 C12 1.829(5) . ?
P1 C13 1.836(5) . ?
P1 C9 1.842(4) . ?
P2 C19 1.838(5) . ?
P2 C15 1.840(4) . ?
P2 C18 1.841(5) . ?
N1 C11 1.445(7) . ?
N1 C10 1.464(6) . ?
N1 C9 1.477(6) . ?
N2 C14 1.458(6) . ?
N2 C10 1.470(6) . ?
N2 C13 1.472(6) . ?
N3 C14 1.460(6) . ?
N3 C12 1.473(6) . ?
N3 C11 1.476(6) . ?
N4 C20 1.453(7) . ?
N4 C18 1.469(6) . ?
N4 C17 1.470(6) . ?
N5 C15 1.466(6) . ?
N5 C17 1.471(6) . ?
N5 C16 1.480(7) . ?
N6 C16 1.449(7) . ?
N6 C19 1.469(6) . ?
N6 C20 1.472(7) . ?
O1 C1 1.137(5) . ?
O2 C2 1.127(6) . ?
C3 C4 1.394(6) . ?
C3 C8 1.402(6) . ?
C4 C5 1.377(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.378(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.400(7) . ?
C7 H7 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C2 92.6(2) . . ?
C1 Fe1 P2 92.21(15) . . ?
C2 Fe1 P2 92.62(15) . . ?
C1 Fe1 P1 93.96(15) . . ?
C2 Fe1 P1 92.84(15) . . ?
P2 Fe1 P1 171.56(5) . . ?
C1 Fe1 S1 179.42(17) . . ?
C2 Fe1 S1 87.63(15) . . ?
P2 Fe1 S1 87.26(4) . . ?
P1 Fe1 S1 86.54(5) . . ?
C1 Fe1 S2 90.18(15) . . ?
C2 Fe1 S2 177.12(15) . . ?
P2 Fe1 S2 86.73(5) . . ?
P1 Fe1 S2 87.50(4) . . ?
S1 Fe1 S2 89.54(4) . . ?
C3 S1 Fe1 103.73(14) . . ?
C8 S2 Fe1 102.99(15) . . ?
C12 P1 C13 98.3(2) . . ?
C12 P1 C9 98.8(2) . . ?
C13 P1 C9 97.6(2) . . ?
C12 P1 Fe1 120.72(16) . . ?
C13 P1 Fe1 117.81(15) . . ?
C9 P1 Fe1 118.97(16) . . ?
C19 P2 C15 98.1(2) . . ?
C19 P2 C18 98.6(2) . . ?
C15 P2 C18 97.7(2) . . ?
C19 P2 Fe1 121.32(16) . . ?
C15 P2 Fe1 118.49(15) . . ?
C18 P2 Fe1 117.93(16) . . ?
C11 N1 C10 109.0(4) . . ?
C11 N1 C9 111.2(4) . . ?
C10 N1 C9 110.6(4) . . ?
C14 N2 C10 108.7(3) . . ?
C14 N2 C13 110.8(4) . . ?
C10 N2 C13 110.0(4) . . ?
C14 N3 C12 111.4(3) . . ?
C14 N3 C11 108.1(4) . . ?
C12 N3 C11 111.0(4) . . ?
C20 N4 C18 111.4(4) . . ?
C20 N4 C17 109.1(4) . . ?
C18 N4 C17 111.0(3) . . ?
C15 N5 C17 111.3(4) . . ?
C15 N5 C16 109.8(4) . . ?
C17 N5 C16 108.2(4) . . ?
C16 N6 C19 111.5(4) . . ?
C16 N6 C20 109.5(4) . . ?
C19 N6 C20 110.7(4) . . ?
O1 C1 Fe1 177.6(4) . . ?
O2 C2 Fe1 178.6(4) . . ?
C4 C3 C8 119.9(4) . . ?
C4 C3 S1 118.9(3) . . ?
C8 C3 S1 121.2(3) . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 119.8(5) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 121.6(4) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C3 118.0(4) . . ?
C7 C8 S2 119.5(3) . . ?
C3 C8 S2 122.5(4) . . ?
N1 C9 P1 111.8(3) . . ?
N1 C9 H9A 109.3 . . ?
P1 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
P1 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
N1 C10 N2 114.4(4) . . ?
N1 C10 H10A 108.7 . . ?
N2 C10 H10A 108.7 . . ?
N1 C10 H10B 108.7 . . ?
N2 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
N1 C11 N3 114.7(4) . . ?
N1 C11 H11A 108.6 . . ?
N3 C11 H11A 108.6 . . ?
N1 C11 H11B 108.6 . . ?
N3 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
N3 C12 P1 111.8(3) . . ?
N3 C12 H12A 109.3 . . ?
P1 C12 H12A 109.3 . . ?
N3 C12 H12B 109.3 . . ?
P1 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
N2 C13 P1 112.8(3) . . ?
N2 C13 H13A 109.0 . . ?
P1 C13 H13A 109.0 . . ?
N2 C13 H13B 109.0 . . ?
P1 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
N2 C14 N3 114.7(4) . . ?
N2 C14 H14A 108.6 . . ?
N3 C14 H14A 108.6 . . ?
N2 C14 H14B 108.6 . . ?
N3 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
N5 C15 P2 112.8(3) . . ?
N5 C15 H15A 109.0 . . ?
P2 C15 H15A 109.0 . . ?
N5 C15 H15B 109.0 . . ?
P2 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
N6 C16 N5 114.6(4) . . ?
N6 C16 H16A 108.6 . . ?
N5 C16 H16A 108.6 . . ?
N6 C16 H16B 108.6 . . ?
N5 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
N4 C17 N5 114.1(4) . . ?
N4 C17 H17A 108.7 . . ?
N5 C17 H17A 108.7 . . ?
N4 C17 H17B 108.7 . . ?
N5 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
N4 C18 P2 111.8(3) . . ?
N4 C18 H18A 109.2 . . ?
P2 C18 H18A 109.2 . . ?
N4 C18 H18B 109.2 . . ?
P2 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
N6 C19 P2 111.5(3) . . ?
N6 C19 H19A 109.3 . . ?
P2 C19 H19A 109.3 . . ?
N6 C19 H19B 109.3 . . ?
P2 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
N4 C20 N6 114.0(4) . . ?
N4 C20 H20A 108.8 . . ?
N6 C20 H20A 108.8 . . ?
N4 C20 H20B 108.8 . . ?
N6 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Fe1 S1 C3 -62(17) . . . . ?
C2 Fe1 S1 C3 -179.8(2) . . . . ?
P2 Fe1 S1 C3 -87.03(15) . . . . ?
P1 Fe1 S1 C3 87.24(15) . . . . ?
S2 Fe1 S1 C3 -0.28(15) . . . . ?
C1 Fe1 S2 C8 179.4(2) . . . . ?
C2 Fe1 S2 C8 10(3) . . . . ?
P2 Fe1 S2 C8 87.23(15) . . . . ?
P1 Fe1 S2 C8 -86.61(15) . . . . ?
S1 Fe1 S2 C8 -0.05(15) . . . . ?
C1 Fe1 P1 C12 122.7(2) . . . . ?
C2 Fe1 P1 C12 -144.4(2) . . . . ?
P2 Fe1 P1 C12 -14.2(4) . . . . ?
S1 Fe1 P1 C12 -56.97(18) . . . . ?
S2 Fe1 P1 C12 32.72(18) . . . . ?
C1 Fe1 P1 C13 -117.1(2) . . . . ?
C2 Fe1 P1 C13 -24.2(2) . . . . ?
P2 Fe1 P1 C13 106.0(4) . . . . ?
S1 Fe1 P1 C13 63.25(18) . . . . ?
S2 Fe1 P1 C13 152.93(18) . . . . ?
C1 Fe1 P1 C9 0.6(2) . . . . ?
C2 Fe1 P1 C9 93.4(2) . . . . ?
P2 Fe1 P1 C9 -136.3(3) . . . . ?
S1 Fe1 P1 C9 -179.13(18) . . . . ?
S2 Fe1 P1 C9 -89.44(18) . . . . ?
C1 Fe1 P2 C19 -126.5(2) . . . . ?
C2 Fe1 P2 C19 140.7(3) . . . . ?
P1 Fe1 P2 C19 10.5(4) . . . . ?
S1 Fe1 P2 C19 53.2(2) . . . . ?
S2 Fe1 P2 C19 -36.4(2) . . . . ?
C1 Fe1 P2 C15 -5.3(2) . . . . ?
C2 Fe1 P2 C15 -98.0(2) . . . . ?
P1 Fe1 P2 C15 131.7(3) . . . . ?
S1 Fe1 P2 C15 174.47(19) . . . . ?
S2 Fe1 P2 C15 84.77(19) . . . . ?
C1 Fe1 P2 C18 112.2(2) . . . . ?
C2 Fe1 P2 C18 19.4(2) . . . . ?
P1 Fe1 P2 C18 -110.8(4) . . . . ?
S1 Fe1 P2 C18 -68.09(18) . . . . ?
S2 Fe1 P2 C18 -157.78(18) . . . . ?
C2 Fe1 C1 O1 -4(10) . . . . ?
P2 Fe1 C1 O1 -97(10) . . . . ?
P1 Fe1 C1 O1 89(10) . . . . ?
S1 Fe1 C1 O1 -122(15) . . . . ?
S2 Fe1 C1 O1 176(100) . . . . ?
C1 Fe1 C2 O2 -74(19) . . . . ?
P2 Fe1 C2 O2 18(19) . . . . ?
P1 Fe1 C2 O2 -169(19) . . . . ?
S1 Fe1 C2 O2 105(19) . . . . ?
S2 Fe1 C2 O2 95(19) . . . . ?
Fe1 S1 C3 C4 -178.9(3) . . . . ?
Fe1 S1 C3 C8 0.7(4) . . . . ?
C8 C3 C4 C5 0.5(6) . . . . ?
S1 C3 C4 C5 -179.9(4) . . . . ?
C3 C4 C5 C6 0.1(7) . . . . ?
C4 C5 C6 C7 0.0(7) . . . . ?
C5 C6 C7 C8 -0.5(7) . . . . ?
C6 C7 C8 C3 1.1(7) . . . . ?
C6 C7 C8 S2 -178.7(4) . . . . ?
C4 C3 C8 C7 -1.1(6) . . . . ?
S1 C3 C8 C7 179.4(3) . . . . ?
C4 C3 C8 S2 178.7(3) . . . . ?
S1 C3 C8 S2 -0.9(5) . . . . ?
Fe1 S2 C8 C7 -179.7(3) . . . . ?
Fe1 S2 C8 C3 0.5(4) . . . . ?
C11 N1 C9 P1 -60.0(4) . . . . ?
C10 N1 C9 P1 61.2(4) . . . . ?
C12 P1 C9 N1 49.4(4) . . . . ?
C13 P1 C9 N1 -50.3(4) . . . . ?
Fe1 P1 C9 N1 -178.1(3) . . . . ?
C11 N1 C10 N2 54.1(5) . . . . ?
C9 N1 C10 N2 -68.4(5) . . . . ?
C14 N2 C10 N1 -53.8(5) . . . . ?
C13 N2 C10 N1 67.8(5) . . . . ?
C10 N1 C11 N3 -54.7(5) . . . . ?
C9 N1 C11 N3 67.5(5) . . . . ?
C14 N3 C11 N1 54.8(5) . . . . ?
C12 N3 C11 N1 -67.7(5) . . . . ?
C14 N3 C12 P1 -60.6(4) . . . . ?
C11 N3 C12 P1 60.0(4) . . . . ?
C13 P1 C12 N3 49.5(3) . . . . ?
C9 P1 C12 N3 -49.6(3) . . . . ?
Fe1 P1 C12 N3 178.9(2) . . . . ?
C14 N2 C13 P1 59.3(4) . . . . ?
C10 N2 C13 P1 -60.9(4) . . . . ?
C12 P1 C13 N2 -49.4(4) . . . . ?
C9 P1 C13 N2 50.7(4) . . . . ?
Fe1 P1 C13 N2 179.2(3) . . . . ?
C10 N2 C14 N3 54.6(5) . . . . ?
C13 N2 C14 N3 -66.4(5) . . . . ?
C12 N3 C14 N2 67.6(5) . . . . ?
C11 N3 C14 N2 -54.7(5) . . . . ?
C17 N5 C15 P2 -59.7(5) . . . . ?
C16 N5 C15 P2 60.1(4) . . . . ?
C19 P2 C15 N5 -50.2(4) . . . . ?
C18 P2 C15 N5 49.7(4) . . . . ?
Fe1 P2 C15 N5 177.4(3) . . . . ?
C19 N6 C16 N5 68.6(6) . . . . ?
C20 N6 C16 N5 -54.2(5) . . . . ?
C15 N5 C16 N6 -67.4(5) . . . . ?
C17 N5 C16 N6 54.1(5) . . . . ?
C20 N4 C17 N5 55.4(5) . . . . ?
C18 N4 C17 N5 -67.7(5) . . . . ?
C15 N5 C17 N4 66.3(5) . . . . ?
C16 N5 C17 N4 -54.4(5) . . . . ?
C20 N4 C18 P2 -60.0(4) . . . . ?
C17 N4 C18 P2 61.8(5) . . . . ?
C19 P2 C18 N4 49.0(4) . . . . ?
C15 P2 C18 N4 -50.5(4) . . . . ?
Fe1 P2 C18 N4 -178.6(3) . . . . ?
C16 N6 C19 P2 -60.9(5) . . . . ?
C20 N6 C19 P2 61.2(5) . . . . ?
C15 P2 C19 N6 49.3(4) . . . . ?
C18 P2 C19 N6 -49.8(4) . . . . ?
Fe1 P2 C19 N6 179.9(3) . . . . ?
C18 N4 C20 N6 68.2(5) . . . . ?
C17 N4 C20 N6 -54.7(5) . . . . ?
C16 N6 C20 N4 54.4(5) . . . . ?
C19 N6 C20 N4 -68.9(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.664
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.130
