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

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


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H48 Fe4 O10 P4 S4'
_chemical_formula_weight         1044.20

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'
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           ?
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.158(4)
_cell_length_b                   12.393(5)
_cell_length_c                   17.576(6)
_cell_angle_alpha                92.450(6)
_cell_angle_beta                 92.727(6)
_cell_angle_gamma                95.945(6)
_cell_volume                     2195.7(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072
_exptl_absorpt_coefficient_mu    1.679
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10766
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_av_sigmaI/netI    0.1292
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         24.69
_reflns_number_total             7330
_reflns_number_gt                3801
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0723P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7330
_refine_ls_number_parameters     469
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.1733
_refine_ls_wR_factor_gt          0.1384
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_restrained_S_all      0.960
_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 0.00346(12) 0.19692(10) 0.37689(6) 0.0408(3) Uani 1 1 d . . .
Fe2 Fe 0.19651(11) 0.30923(10) 0.45375(6) 0.0398(3) Uani 1 1 d . . .
Fe3 Fe 0.51653(12) 0.29701(10) -0.12847(6) 0.0401(3) Uani 1 1 d . . .
Fe4 Fe 0.32134(12) 0.19713(11) -0.06490(7) 0.0469(4) Uani 1 1 d . . .
S5 S 0.4218(2) 0.36028(18) -0.02422(12) 0.0413(6) Uani 1 1 d . . .
S6 S 0.5290(2) 0.14666(19) -0.06019(13) 0.0485(6) Uani 1 1 d . . .
S7 S -0.0134(2) 0.35240(18) 0.44646(12) 0.0430(6) Uani 1 1 d . . .
S8 S 0.1020(2) 0.14606(18) 0.48567(12) 0.0415(6) Uani 1 1 d . . .
P9 P 0.3805(2) 0.2368(2) 0.42250(14) 0.0480(6) Uani 1 1 d . . .
P10 P -0.0437(3) 0.2796(2) 0.27057(13) 0.0572(7) Uani 1 1 d . . .
P11 P 0.5562(3) 0.2025(2) -0.23506(13) 0.0529(7) Uani 1 1 d . . .
P12 P 0.1337(2) 0.2746(2) -0.07828(16) 0.0615(8) Uani 1 1 d . . .
C26 C -0.1333(9) 0.2023(7) 0.5382(5) 0.044(2) Uani 1 1 d . . .
O12 O -0.2408(6) 0.1521(6) 0.5254(4) 0.070(2) Uani 1 1 d . . .
O11 O 0.2928(7) 0.4910(6) 0.3639(4) 0.083(2) Uani 1 1 d . . .
C25 C -0.0065(8) 0.1599(7) 0.5658(4) 0.041(2) Uani 1 1 d . . .
H25A H -0.0270 0.0889 0.5875 0.049 Uiso 1 1 calc R . .
O10 O -0.2547(7) 0.0687(8) 0.3618(4) 0.099(3) Uani 1 1 d . . .
C24 C -0.1524(10) 0.1205(9) 0.3705(5) 0.059(3) Uani 1 1 d . . .
O8 O 0.7619(7) 0.3487(6) 0.0362(4) 0.079(2) Uani 1 1 d . . .
O7 O 0.3263(7) 0.4259(6) 0.5894(4) 0.083(2) Uani 1 1 d . . .
C22 C 0.6742(10) 0.3713(9) -0.1234(5) 0.064(3) Uani 1 1 d . . .
C21 C 0.5297(9) 0.1619(8) 0.1015(5) 0.059(3) Uani 1 1 d . . .
H21A H 0.5828 0.1425 0.1451 0.070 Uiso 1 1 calc R . .
H21B H 0.4595 0.1037 0.0892 0.070 Uiso 1 1 calc R . .
C20 C -0.0994(8) 0.3246(7) 0.5357(5) 0.046(2) Uani 1 1 d . . .
H20A H -0.1792 0.3625 0.5380 0.055 Uiso 1 1 calc R . .
O6 O 0.4031(9) 0.4522(7) -0.2250(4) 0.107(3) Uani 1 1 d . . .
C18 C 0.5316(8) 0.3497(8) 0.0629(5) 0.053(3) Uani 1 1 d . . .
H18A H 0.5541 0.4216 0.0884 0.064 Uiso 1 1 calc R . .
O5 O 0.7726(8) 0.4260(8) -0.1245(4) 0.103(3) Uani 1 1 d . . .
C16 C -0.0090(9) 0.3495(8) 0.6089(5) 0.055(3) Uani 1 1 d . . .
H16A H 0.0630 0.4046 0.6003 0.065 Uiso 1 1 calc R . .
H16B H -0.0592 0.3751 0.6504 0.065 Uiso 1 1 calc R . .
C15 C 0.6543(10) 0.3025(9) 0.0418(5) 0.058(3) Uani 1 1 d . . .
C14 C 0.4442(10) 0.3885(8) -0.1853(5) 0.057(3) Uani 1 1 d . . .
O3 O 0.1326(8) 0.0376(7) 0.2897(4) 0.089(3) Uani 1 1 d . . .
C13 C -0.1974(12) 0.3454(12) 0.2708(7) 0.117(5) Uani 1 1 d . . .
H13A H -0.2105 0.3788 0.2231 0.175 Uiso 1 1 calc R . .
H13B H -0.1913 0.3998 0.3117 0.175 Uiso 1 1 calc R . .
H13C H -0.2709 0.2920 0.2776 0.175 Uiso 1 1 calc R . .
C12 C 0.2737(9) 0.3774(8) 0.5383(5) 0.054(3) Uani 1 1 d . . .
C11 C 0.0453(9) 0.2418(9) 0.6280(5) 0.060(3) Uani 1 1 d . . .
H11A H 0.1414 0.2506 0.6304 0.073 Uiso 1 1 calc R . .
H11B H 0.0156 0.2184 0.6769 0.073 Uiso 1 1 calc R . .
C10 C 0.0826(9) 0.1038(8) 0.3243(5) 0.055(3) Uani 1 1 d . . .
C9 C 0.6134(9) 0.1806(8) 0.0349(5) 0.056(3) Uani 1 1 d . . .
H9A H 0.6921 0.1414 0.0404 0.067 Uiso 1 1 calc R . .
O2 O 0.2003(8) 0.0626(8) 0.0492(5) 0.125(4) Uani 1 1 d . . .
C8 C 0.2530(9) 0.4177(8) 0.3982(5) 0.053(2) Uani 1 1 d . . .
O1 O 0.2326(9) 0.0592(9) -0.1974(6) 0.145(5) Uani 1 1 d . . .
C7 C 0.2503(10) 0.1159(9) 0.0051(6) 0.072(3) Uani 1 1 d . . .
C6 C 0.2714(10) 0.1133(10) -0.1440(7) 0.090(4) Uani 1 1 d . . .
C5 C 0.4115(10) 0.2290(9) 0.3212(5) 0.082(4) Uani 1 1 d . . .
H5A H 0.4922 0.1968 0.3140 0.123 Uiso 1 1 calc R . .
H5B H 0.4193 0.3007 0.3022 0.123 Uiso 1 1 calc R . .
H5C H 0.3392 0.1853 0.2940 0.123 Uiso 1 1 calc R . .
C4 C 0.4706(11) 0.2698(9) 0.1191(5) 0.071(3) Uani 1 1 d . . .
H4A H 0.3748 0.2601 0.1117 0.085 Uiso 1 1 calc R . .
H4B H 0.4939 0.2960 0.1713 0.085 Uiso 1 1 calc R . .
C3 C -0.0102(9) 0.1770(10) -0.0994(8) 0.109(5) Uani 1 1 d . . .
H3A H -0.0880 0.2145 -0.1045 0.164 Uiso 1 1 calc R . .
H3B H -0.0196 0.1280 -0.0586 0.164 Uiso 1 1 calc R . .
H3C H 0.0007 0.1367 -0.1461 0.164 Uiso 1 1 calc R . .
C2 C 0.4061(9) 0.1031(8) 0.4528(6) 0.074(3) Uani 1 1 d . . .
H2A H 0.4888 0.0833 0.4352 0.111 Uiso 1 1 calc R . .
H2B H 0.3351 0.0516 0.4318 0.111 Uiso 1 1 calc R . .
H2C H 0.4080 0.1030 0.5074 0.111 Uiso 1 1 calc R . .
C1 C 0.1174(12) 0.3702(11) -0.1510(7) 0.113(5) Uani 1 1 d . . .
H1A H 0.0316 0.3961 -0.1497 0.169 Uiso 1 1 calc R . .
H1B H 0.1269 0.3354 -0.2000 0.169 Uiso 1 1 calc R . .
H1C H 0.1848 0.4302 -0.1421 0.169 Uiso 1 1 calc R . .
C36 C 0.5300(9) 0.3172(9) 0.4604(6) 0.082(4) Uani 1 1 d . . .
H36A H 0.6059 0.2830 0.4455 0.123 Uiso 1 1 calc R . .
H36B H 0.5295 0.3228 0.5151 0.123 Uiso 1 1 calc R . .
H36C H 0.5337 0.3885 0.4408 0.123 Uiso 1 1 calc R . .
C35 C 0.5730(12) 0.0595(9) -0.2319(6) 0.098(4) Uani 1 1 d . . .
H35A H 0.5897 0.0314 -0.2818 0.148 Uiso 1 1 calc R . .
H35B H 0.4926 0.0223 -0.2151 0.148 Uiso 1 1 calc R . .
H35C H 0.6455 0.0486 -0.1970 0.148 Uiso 1 1 calc R . .
C34 C -0.0703(14) 0.1904(10) 0.1853(6) 0.120(5) Uani 1 1 d . . .
H34A H -0.0902 0.2322 0.1423 0.179 Uiso 1 1 calc R . .
H34B H -0.1431 0.1362 0.1917 0.179 Uiso 1 1 calc R . .
H34C H 0.0083 0.1557 0.1769 0.179 Uiso 1 1 calc R . .
C33 C 0.0676(12) 0.3843(11) 0.2361(6) 0.108(5) Uani 1 1 d . . .
H33A H 0.0301 0.4096 0.1898 0.162 Uiso 1 1 calc R . .
H33B H 0.1502 0.3565 0.2261 0.162 Uiso 1 1 calc R . .
H33C H 0.0828 0.4434 0.2737 0.162 Uiso 1 1 calc R . .
C32 C 0.7054(13) 0.2537(12) -0.2773(7) 0.133(6) Uani 1 1 d . . .
H32A H 0.7172 0.2102 -0.3225 0.199 Uiso 1 1 calc R . .
H32B H 0.7795 0.2507 -0.2417 0.199 Uiso 1 1 calc R . .
H32C H 0.6997 0.3275 -0.2904 0.199 Uiso 1 1 calc R . .
C31 C 0.0909(11) 0.3486(11) 0.0049(7) 0.117(5) Uani 1 1 d . . .
H31A H 0.0093 0.3792 -0.0056 0.175 Uiso 1 1 calc R . .
H31B H 0.1600 0.4057 0.0189 0.175 Uiso 1 1 calc R . .
H31C H 0.0804 0.3004 0.0460 0.175 Uiso 1 1 calc R . .
C30 C 0.4352(15) 0.2031(12) -0.3149(7) 0.145(7) Uani 1 1 d . . .
H30A H 0.4618 0.1604 -0.3572 0.218 Uiso 1 1 calc R . .
H30B H 0.4300 0.2763 -0.3295 0.218 Uiso 1 1 calc R . .
H30C H 0.3499 0.1728 -0.3000 0.218 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 C10 1.734(10) . ?
Fe1 C24 1.755(10) . ?
Fe1 P10 2.225(3) . ?
Fe1 S8 2.260(3) . ?
Fe1 S7 2.264(3) . ?
Fe1 Fe2 2.5748(18) . ?
Fe2 C8 1.759(10) . ?
Fe2 C12 1.784(10) . ?
Fe2 P9 2.237(3) . ?
Fe2 S7 2.251(3) . ?
Fe2 S8 2.252(3) . ?
Fe3 C14 1.739(11) . ?
Fe3 C22 1.759(11) . ?
Fe3 P11 2.242(3) . ?
Fe3 S5 2.258(2) . ?
Fe3 S6 2.270(3) . ?
Fe3 Fe4 2.5559(18) . ?
Fe4 C6 1.723(11) . ?
Fe4 C7 1.757(11) . ?
Fe4 P12 2.228(3) . ?
Fe4 S5 2.241(3) . ?
Fe4 S6 2.260(3) . ?
S5 C18 1.868(9) . ?
S6 C9 1.854(9) . ?
S7 C20 1.859(8) . ?
S8 C25 1.842(7) . ?
P9 C2 1.802(10) . ?
P9 C36 1.811(9) . ?
P9 C5 1.823(9) . ?
P10 C33 1.778(11) . ?
P10 C34 1.816(10) . ?
P10 C13 1.835(10) . ?
P11 C32 1.789(10) . ?
P11 C35 1.801(11) . ?
P11 C30 1.821(12) . ?
P12 C31 1.787(10) . ?
P12 C1 1.792(12) . ?
P12 C3 1.812(11) . ?
C26 O12 1.205(9) . ?
C26 C25 1.508(12) . ?
C26 C20 1.522(12) . ?
O11 C8 1.160(10) . ?
C25 C11 1.498(12) . ?
O10 C24 1.164(10) . ?
O8 C15 1.190(10) . ?
O7 C12 1.138(9) . ?
C22 O5 1.150(10) . ?
C21 C9 1.490(11) . ?
C21 C4 1.547(12) . ?
C20 C16 1.545(11) . ?
O6 C14 1.171(11) . ?
C18 C15 1.486(12) . ?
C18 C4 1.535(13) . ?
C16 C11 1.540(13) . ?
C15 C9 1.523(13) . ?
O3 C10 1.172(10) . ?
O2 C7 1.142(11) . ?
O1 C6 1.159(11) . ?

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
C10 Fe1 C24 95.5(4) . . ?
C10 Fe1 P10 89.8(3) . . ?
C24 Fe1 P10 91.4(3) . . ?
C10 Fe1 S8 90.3(3) . . ?
C24 Fe1 S8 104.4(3) . . ?
P10 Fe1 S8 164.15(11) . . ?
C10 Fe1 S7 156.2(3) . . ?
C24 Fe1 S7 108.2(3) . . ?
P10 Fe1 S7 90.03(11) . . ?
S8 Fe1 S7 83.56(9) . . ?
C10 Fe1 Fe2 103.0(3) . . ?
C24 Fe1 Fe2 151.8(3) . . ?
P10 Fe1 Fe2 109.57(9) . . ?
S8 Fe1 Fe2 55.07(7) . . ?
S7 Fe1 Fe2 54.98(7) . . ?
C8 Fe2 C12 91.5(4) . . ?
C8 Fe2 P9 85.8(3) . . ?
C12 Fe2 P9 93.4(3) . . ?
C8 Fe2 S7 92.6(3) . . ?
C12 Fe2 S7 106.5(3) . . ?
P9 Fe2 S7 160.09(10) . . ?
C8 Fe2 S8 160.7(3) . . ?
C12 Fe2 S8 107.7(3) . . ?
P9 Fe2 S8 90.97(10) . . ?
S7 Fe2 S8 84.02(9) . . ?
C8 Fe2 Fe1 107.4(3) . . ?
C12 Fe2 Fe1 153.5(3) . . ?
P9 Fe2 Fe1 106.14(9) . . ?
S7 Fe2 Fe1 55.46(7) . . ?
S8 Fe2 Fe1 55.34(7) . . ?
C14 Fe3 C22 94.2(5) . . ?
C14 Fe3 P11 88.5(3) . . ?
C22 Fe3 P11 93.2(3) . . ?
C14 Fe3 S5 91.4(3) . . ?
C22 Fe3 S5 103.2(3) . . ?
P11 Fe3 S5 163.52(10) . . ?
C14 Fe3 S6 157.7(3) . . ?
C22 Fe3 S6 108.1(4) . . ?
P11 Fe3 S6 90.25(10) . . ?
S5 Fe3 S6 83.62(9) . . ?
C14 Fe3 Fe4 104.2(3) . . ?
C22 Fe3 Fe4 151.1(3) . . ?
P11 Fe3 Fe4 109.07(9) . . ?
S5 Fe3 Fe4 55.06(7) . . ?
S6 Fe3 Fe4 55.47(7) . . ?
C6 Fe4 C7 98.6(6) . . ?
C6 Fe4 P12 89.1(4) . . ?
C7 Fe4 P12 89.5(4) . . ?
C6 Fe4 S5 144.9(4) . . ?
C7 Fe4 S5 116.3(4) . . ?
P12 Fe4 S5 87.78(11) . . ?
C6 Fe4 S6 93.5(4) . . ?
C7 Fe4 S6 100.2(4) . . ?
P12 Fe4 S6 169.49(12) . . ?
S5 Fe4 S6 84.24(9) . . ?
C6 Fe4 Fe3 94.3(4) . . ?
C7 Fe4 Fe3 153.5(4) . . ?
P12 Fe4 Fe3 113.83(10) . . ?
S5 Fe4 Fe3 55.70(7) . . ?
S6 Fe4 Fe3 55.84(7) . . ?
C18 S5 Fe4 111.1(3) . . ?
C18 S5 Fe3 110.2(3) . . ?
Fe4 S5 Fe3 69.24(8) . . ?
C9 S6 Fe4 111.3(3) . . ?
C9 S6 Fe3 111.5(3) . . ?
Fe4 S6 Fe3 68.69(8) . . ?
C20 S7 Fe2 112.0(3) . . ?
C20 S7 Fe1 111.2(3) . . ?
Fe2 S7 Fe1 69.55(8) . . ?
C25 S8 Fe2 111.2(3) . . ?
C25 S8 Fe1 110.4(3) . . ?
Fe2 S8 Fe1 69.60(8) . . ?
C2 P9 C36 102.2(5) . . ?
C2 P9 C5 103.3(5) . . ?
C36 P9 C5 100.9(5) . . ?
C2 P9 Fe2 119.2(3) . . ?
C36 P9 Fe2 112.6(4) . . ?
C5 P9 Fe2 116.1(4) . . ?
C33 P10 C34 99.6(6) . . ?
C33 P10 C13 100.9(7) . . ?
C34 P10 C13 102.1(6) . . ?
C33 P10 Fe1 121.8(4) . . ?
C34 P10 Fe1 114.7(4) . . ?
C13 P10 Fe1 114.7(4) . . ?
C32 P11 C35 102.5(6) . . ?
C32 P11 C30 101.4(7) . . ?
C35 P11 C30 100.9(6) . . ?
C32 P11 Fe3 113.2(4) . . ?
C35 P11 Fe3 119.9(3) . . ?
C30 P11 Fe3 116.5(4) . . ?
C31 P12 C1 102.3(7) . . ?
C31 P12 C3 103.3(6) . . ?
C1 P12 C3 102.4(6) . . ?
C31 P12 Fe4 114.7(4) . . ?
C1 P12 Fe4 119.2(4) . . ?
C3 P12 Fe4 112.9(4) . . ?
O12 C26 C25 128.0(9) . . ?
O12 C26 C20 126.8(9) . . ?
C25 C26 C20 105.0(7) . . ?
C11 C25 C26 102.6(7) . . ?
C11 C25 S8 115.6(6) . . ?
C26 C25 S8 109.8(5) . . ?
O10 C24 Fe1 176.1(8) . . ?
O5 C22 Fe3 173.9(11) . . ?
C9 C21 C4 106.4(7) . . ?
C26 C20 C16 101.6(7) . . ?
C26 C20 S7 107.9(5) . . ?
C16 C20 S7 113.7(6) . . ?
C15 C18 C4 103.4(8) . . ?
C15 C18 S5 110.0(6) . . ?
C4 C18 S5 113.0(7) . . ?
C11 C16 C20 106.0(7) . . ?
O8 C15 C18 127.9(11) . . ?
O8 C15 C9 127.8(10) . . ?
C18 C15 C9 104.1(8) . . ?
O6 C14 Fe3 175.9(10) . . ?
O7 C12 Fe2 175.6(9) . . ?
C25 C11 C16 106.9(8) . . ?
O3 C10 Fe1 177.3(9) . . ?
C21 C9 C15 103.0(8) . . ?
C21 C9 S6 115.8(7) . . ?
C15 C9 S6 108.4(6) . . ?
O11 C8 Fe2 177.5(9) . . ?
O2 C7 Fe4 177.7(11) . . ?
O1 C6 Fe4 176.9(12) . . ?
C18 C4 C21 105.3(7) . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        24.69
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.120
_database_code_depnum_ccdc_archive 'CCDC 798238'
#######################################################################
#
#                 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_Mono
#TrackingRef 'Mono.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H15 Fe2 O6 P S2'
_chemical_formula_weight         474.04

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'
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           ?
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.9553(15)
_cell_length_b                   10.2137(16)
_cell_length_c                   11.056(3)
_cell_angle_alpha                105.403(3)
_cell_angle_beta                 93.507(3)
_cell_angle_gamma                112.215(2)
_cell_volume                     887.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             480
_exptl_absorpt_coefficient_mu    1.985
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4479
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3080
_reflns_number_gt                2673
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0718P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3080
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1078
_refine_ls_wR_factor_gt          0.1030
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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 0.80096(5) 0.18073(5) 0.32139(4) 0.01722(16) Uani 1 1 d . . .
Fe2 Fe 0.56871(5) 0.25701(5) 0.28044(4) 0.01923(16) Uani 1 1 d . . .
P1 P 0.74097(11) -0.06138(10) 0.23886(8) 0.0207(2) Uani 1 1 d . . .
S1 S 0.70010(9) 0.17522(9) 0.12838(7) 0.0186(2) Uani 1 1 d . . .
S2 S 0.82594(10) 0.41807(9) 0.38463(7) 0.0193(2) Uani 1 1 d . . .
C1 C 0.4784(4) 0.3636(4) 0.2182(3) 0.0278(8) Uani 1 1 d . . .
O1 O 0.4115(3) 0.4236(3) 0.1811(3) 0.0414(7) Uani 1 1 d . . .
O6 O 0.7516(3) 0.5322(3) 0.1182(2) 0.0311(6) Uani 1 1 d . . .
O5 O 0.2713(3) -0.0215(3) 0.1913(3) 0.0346(6) Uani 1 1 d . . .
O4 O 0.7133(4) 0.1286(3) 0.5592(3) 0.0442(7) Uani 1 1 d . . .
O3 O 1.1438(3) 0.2263(3) 0.3698(3) 0.0387(7) Uani 1 1 d . . .
C13 C 0.8453(4) 0.3328(4) 0.0805(3) 0.0234(8) Uani 1 1 d . . .
H13A H 0.8193 0.3149 -0.0114 0.028 Uiso 1 1 calc R . .
C12 C 0.8306(4) 0.4722(4) 0.1552(3) 0.0240(8) Uani 1 1 d . . .
C11 C 0.9394(4) 0.5256(4) 0.2835(3) 0.0230(7) Uani 1 1 d . . .
H11A H 0.9716 0.6325 0.3238 0.028 Uiso 1 1 calc R . .
C10 C 0.3889(4) 0.0843(4) 0.2245(3) 0.0245(8) Uani 1 1 d . . .
C9 C 0.7485(4) 0.1511(4) 0.4666(3) 0.0254(8) Uani 1 1 d . . .
C8 C 1.0260(4) 0.3637(4) 0.1211(3) 0.0248(8) Uani 1 1 d . . .
H8A H 1.0891 0.3915 0.0568 0.030 Uiso 1 1 calc R . .
H8B H 1.0349 0.2760 0.1331 0.030 Uiso 1 1 calc R . .
O2 O 0.4872(4) 0.3307(4) 0.5353(3) 0.0507(8) Uani 1 1 d . . .
C7 C 1.0096(4) 0.2098(4) 0.3482(3) 0.0247(8) Uani 1 1 d . . .
C6 C 1.0896(4) 0.4942(4) 0.2491(3) 0.0257(8) Uani 1 1 d . . .
H6A H 1.1341 0.4662 0.3155 0.031 Uiso 1 1 calc R . .
H6B H 1.1746 0.5817 0.2389 0.031 Uiso 1 1 calc R . .
C5 C 0.5148(4) 0.2994(4) 0.4357(4) 0.0306(9) Uani 1 1 d . . .
C4 C 0.5282(4) -0.1909(4) 0.1839(4) 0.0325(9) Uani 1 1 d . . .
H4A H 0.5216 -0.2902 0.1511 0.049 Uiso 1 1 calc R . .
H4B H 0.4804 -0.1664 0.1177 0.049 Uiso 1 1 calc R . .
H4C H 0.4699 -0.1846 0.2537 0.049 Uiso 1 1 calc R . .
C3 C 0.8329(5) -0.1062(4) 0.1001(4) 0.0334(9) Uani 1 1 d . . .
H3A H 0.8022 -0.2116 0.0697 0.050 Uiso 1 1 calc R . .
H3B H 0.9501 -0.0553 0.1233 0.050 Uiso 1 1 calc R . .
H3C H 0.7949 -0.0752 0.0341 0.050 Uiso 1 1 calc R . .
C2 C 0.8186(5) -0.1373(4) 0.3462(4) 0.0337(9) Uani 1 1 d . . .
H2A H 0.7889 -0.2413 0.3051 0.051 Uiso 1 1 calc R . .
H2B H 0.7723 -0.1246 0.4223 0.051 Uiso 1 1 calc R . .
H2C H 0.9359 -0.0860 0.3682 0.051 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 C9 1.770(4) . ?
Fe1 C7 1.770(4) . ?
Fe1 P1 2.2300(10) . ?
Fe1 S1 2.2438(11) . ?
Fe1 S2 2.2552(10) . ?
Fe1 Fe2 2.5369(7) . ?
Fe2 C5 1.797(4) . ?
Fe2 C10 1.799(4) . ?
Fe2 C1 1.819(4) . ?
Fe2 S2 2.2678(9) . ?
Fe2 S1 2.2688(10) . ?
P1 C4 1.809(4) . ?
P1 C2 1.814(4) . ?
P1 C3 1.818(4) . ?
S1 C13 1.875(4) . ?
S2 C11 1.854(3) . ?
C1 O1 1.132(5) . ?
O6 C12 1.212(4) . ?
O5 C10 1.137(4) . ?
O4 C9 1.144(4) . ?
O3 C7 1.149(4) . ?
C13 C12 1.502(5) . ?
C13 C8 1.539(5) . ?
C12 C11 1.508(5) . ?
C11 C6 1.543(5) . ?
C8 C6 1.559(5) . ?
O2 C5 1.133(4) . ?

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
C9 Fe1 C7 99.23(16) . . ?
C9 Fe1 P1 89.40(11) . . ?
C7 Fe1 P1 87.39(11) . . ?
C9 Fe1 S1 144.12(12) . . ?
C7 Fe1 S1 116.37(11) . . ?
P1 Fe1 S1 87.94(3) . . ?
C9 Fe1 S2 93.42(11) . . ?
C7 Fe1 S2 100.43(11) . . ?
P1 Fe1 S2 171.13(4) . . ?
S1 Fe1 S2 84.85(3) . . ?
C9 Fe1 Fe2 93.34(12) . . ?
C7 Fe1 Fe2 154.19(11) . . ?
P1 Fe1 Fe2 115.35(3) . . ?
S1 Fe1 Fe2 56.26(3) . . ?
S2 Fe1 Fe2 56.12(3) . . ?
C5 Fe2 C10 91.41(16) . . ?
C5 Fe2 C1 95.98(17) . . ?
C10 Fe2 C1 95.44(16) . . ?
C5 Fe2 S2 84.22(11) . . ?
C10 Fe2 S2 157.70(11) . . ?
C1 Fe2 S2 106.75(12) . . ?
C5 Fe2 S1 157.18(13) . . ?
C10 Fe2 S1 92.14(11) . . ?
C1 Fe2 S1 106.10(12) . . ?
S2 Fe2 S1 83.98(3) . . ?
C5 Fe2 Fe1 102.00(12) . . ?
C10 Fe2 Fe1 104.40(11) . . ?
C1 Fe2 Fe1 152.69(12) . . ?
S2 Fe2 Fe1 55.65(3) . . ?
S1 Fe2 Fe1 55.33(3) . . ?
C4 P1 C2 103.68(19) . . ?
C4 P1 C3 102.46(18) . . ?
C2 P1 C3 102.23(19) . . ?
C4 P1 Fe1 118.94(13) . . ?
C2 P1 Fe1 113.64(13) . . ?
C3 P1 Fe1 113.89(13) . . ?
C13 S1 Fe1 110.68(11) . . ?
C13 S1 Fe2 111.27(11) . . ?
Fe1 S1 Fe2 68.41(3) . . ?
C11 S2 Fe1 112.09(11) . . ?
C11 S2 Fe2 111.03(11) . . ?
Fe1 S2 Fe2 68.23(3) . . ?
O1 C1 Fe2 175.0(3) . . ?
C12 C13 C8 104.2(3) . . ?
C12 C13 S1 107.4(2) . . ?
C8 C13 S1 112.5(2) . . ?
O6 C12 C13 126.8(3) . . ?
O6 C12 C11 127.0(3) . . ?
C13 C12 C11 106.1(3) . . ?
C12 C11 C6 102.9(3) . . ?
C12 C11 S2 108.4(2) . . ?
C6 C11 S2 113.4(2) . . ?
O5 C10 Fe2 177.0(3) . . ?
O4 C9 Fe1 178.4(3) . . ?
C13 C8 C6 106.0(3) . . ?
O3 C7 Fe1 177.2(3) . . ?
C11 C6 C8 105.8(3) . . ?
O2 C5 Fe2 177.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.125
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.108


_database_code_depnum_ccdc_archive 'CCDC 798239'
#######################################################################
#
#                 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_ok
#TrackingRef 'Chenlin.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H39 B Cl2 F24 Fe2 O6 P2 S2'
_chemical_formula_weight         1487.26

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

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   P2(1)/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                   12.6932(8)
_cell_length_b                   18.5417(14)
_cell_length_c                   25.8275(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.440(4)
_cell_angle_gamma                90.00
_cell_volume                     6076.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2976
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23223
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_sigmaI/netI    0.1073
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10260
_reflns_number_gt                5557
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1142P)²+16.2642P] 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         10260
_refine_ls_number_parameters     788
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1663
_refine_ls_R_factor_gt           0.1011
_refine_ls_wR_factor_ref         0.2701
_refine_ls_wR_factor_gt          0.2492
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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
Fe2 Fe 0.07307(7) 0.33033(6) 0.55792(4) 0.0428(3) Uani 1 1 d . . .
S1 S 0.15650(14) 0.28557(13) 0.48711(9) 0.0519(6) Uani 1 1 d . . .
P2 P 0.22281(15) 0.38311(14) 0.58869(10) 0.0561(7) Uani 1 1 d . . .
B1 B 0.3515(6) 0.7050(5) 0.2536(3) 0.037(2) Uani 1 1 d . . .
C1 C 0.0400(6) 0.4062(5) 0.4682(3) 0.050(2) Uani 1 1 d . . .
F1 F 0.6029(6) 0.4742(5) 0.2845(4) 0.148(4) Uani 1 1 d . . .
O1 O 0.0413(4) 0.4703(3) 0.4392(2) 0.0651(17) Uani 1 1 d . . .
H1A H 0.0074 0.5014 0.4540 0.098 Uiso 1 1 calc R . .
Cl1 Cl 0.3206(12) 0.1791(7) 0.3959(6) 0.406(8) Uani 1 1 d . . .
Fe1 Fe 0.02869(9) 0.21049(7) 0.50823(5) 0.0515(4) Uani 1 1 d . . .
S2 S -0.08135(14) 0.30153(12) 0.51154(8) 0.0469(6) Uani 1 1 d . . .
P1 P -0.0912(2) 0.14610(16) 0.55290(12) 0.0721(8) Uani 1 1 d . . .
C2 C 0.1150(6) 0.3546(5) 0.4411(3) 0.053(2) Uani 1 1 d . . .
H2A H 0.1771 0.3816 0.4302 0.064 Uiso 1 1 calc R . .
F2 F 0.6335(6) 0.4410(5) 0.2115(4) 0.174(5) Uani 1 1 d . . .
O2 O 0.0656(4) 0.4195(3) 0.5195(2) 0.0484(14) Uani 1 1 d . . .
Cl2 Cl 0.3769(15) 0.0570(7) 0.4280(7) 0.492(11) Uani 1 1 d . . .
C3 C 0.0547(7) 0.3276(6) 0.3934(3) 0.063(3) Uani 1 1 d . . .
H3A H 0.0712 0.2774 0.3868 0.075 Uiso 1 1 calc R . .
H3B H 0.0721 0.3559 0.3632 0.075 Uiso 1 1 calc R . .
F3 F 0.6852(4) 0.5408(4) 0.2402(4) 0.130(3) Uani 1 1 d . . .
C4 C -0.0634(6) 0.3364(6) 0.4060(3) 0.065(3) Uani 1 1 d . . .
H4A H -0.0980 0.3682 0.3811 0.078 Uiso 1 1 calc R . .
H4B H -0.0987 0.2900 0.4050 0.078 Uiso 1 1 calc R . .
F4 F 0.3386(9) 0.5023(9) 0.0770(4) 0.214(6) Uani 1 1 d . . .
C5 C -0.0666(6) 0.3685(5) 0.4600(3) 0.050(2) Uani 1 1 d . . .
H5A H -0.1236 0.4041 0.4615 0.060 Uiso 1 1 calc R . .
F5 F 0.2058(7) 0.5270(6) 0.1106(4) 0.210(6) Uani 1 1 d . . .
O6 O -0.0340(7) 0.1463(5) 0.4102(3) 0.107(3) Uani 1 1 d . . .
C6 C -0.0092(7) 0.1715(6) 0.4485(5) 0.068(3) Uani 1 1 d . . .
F6 F 0.2757(10) 0.4318(6) 0.1255(4) 0.189(5) Uani 1 1 d . . .
O7 O 0.1846(7) 0.0964(5) 0.5221(3) 0.117(3) Uani 1 1 d . . .
C7 C 0.1267(8) 0.1413(6) 0.5191(4) 0.070(3) Uani 1 1 d . . .
F7 F 0.7229(6) 0.8250(9) 0.2676(4) 0.246(8) Uani 1 1 d . . .
O9 O 0.1211(5) 0.2135(4) 0.6294(3) 0.076(2) Uani 1 1 d . . .
C9 C 0.0999(6) 0.2551(5) 0.5983(4) 0.053(2) Uani 1 1 d . . .
F8 F 0.7659(5) 0.8279(9) 0.1957(4) 0.226(7) Uani 1 1 d . . .
O8 O -0.0666(5) 0.3908(4) 0.6364(3) 0.076(2) Uani 1 1 d . . .
C8 C -0.0111(6) 0.3685(5) 0.6074(3) 0.049(2) Uani 1 1 d . . .
F9 F 0.7110(8) 0.9123(7) 0.2244(7) 0.243(8) Uani 1 1 d . . .
F10 F 0.4812(6) 0.8604(7) 0.0567(3) 0.182(5) Uani 1 1 d . . .
C15 C 0.3098(7) 0.4124(7) 0.5392(4) 0.095(4) Uani 1 1 d . . .
H15A H 0.3713 0.4342 0.5550 0.142 Uiso 1 1 calc R . .
H15B H 0.2743 0.4471 0.5173 0.142 Uiso 1 1 calc R . .
H15C H 0.3304 0.3717 0.5188 0.142 Uiso 1 1 calc R . .
F11 F 0.3558(13) 0.9034(8) 0.0891(3) 0.253(8) Uani 1 1 d . . .
C14 C 0.1951(7) 0.4635(5) 0.6249(4) 0.075(3) Uani 1 1 d . . .
H14A H 0.2600 0.4845 0.6374 0.112 Uiso 1 1 calc R . .
H14B H 0.1521 0.4515 0.6537 0.112 Uiso 1 1 calc R . .
H14C H 0.1583 0.4974 0.6029 0.112 Uiso 1 1 calc R . .
C13 C 0.3067(7) 0.3324(6) 0.6327(4) 0.081(3) Uani 1 1 d . . .
H13A H 0.3669 0.3611 0.6426 0.122 Uiso 1 1 calc R . .
H13B H 0.3296 0.2892 0.6159 0.122 Uiso 1 1 calc R . .
H13C H 0.2682 0.3201 0.6629 0.122 Uiso 1 1 calc R . .
F12 F 0.3512(9) 0.8049(7) 0.0671(4) 0.198(6) Uani 1 1 d . . .
F13 F 0.1028(10) 0.9358(4) 0.2151(4) 0.191(5) Uani 1 1 d . . .
C12 C -0.1488(8) 0.1905(6) 0.6078(4) 0.076(3) Uani 1 1 d . . .
H12A H -0.1980 0.1585 0.6237 0.114 Uiso 1 1 calc R . .
H12B H -0.1848 0.2334 0.5964 0.114 Uiso 1 1 calc R . .
H12C H -0.0942 0.2031 0.6326 0.114 Uiso 1 1 calc R . .
F14 F -0.0289(5) 0.9128(4) 0.2497(6) 0.228(7) Uani 1 1 d . . .
C11 C -0.0443(11) 0.0609(6) 0.5802(6) 0.127(6) Uani 1 1 d . . .
H11A H -0.1004 0.0379 0.5982 0.191 Uiso 1 1 calc R . .
H11B H 0.0136 0.0700 0.6040 0.191 Uiso 1 1 calc R . .
H11C H -0.0214 0.0300 0.5529 0.191 Uiso 1 1 calc R . .
F15 F 0.1058(8) 0.9311(4) 0.2888(4) 0.156(4) Uani 1 1 d . . .
C10 C -0.2048(11) 0.1212(10) 0.5125(5) 0.146(7) Uani 1 1 d . . .
H10A H -0.2535 0.0941 0.5327 0.219 Uiso 1 1 calc R . .
H10B H -0.1821 0.0922 0.4840 0.219 Uiso 1 1 calc R . .
H10C H -0.2387 0.1640 0.4995 0.219 Uiso 1 1 calc R . .
C16 C 0.3797(5) 0.6284(4) 0.2269(3) 0.044(2) Uani 1 1 d . . .
F16 F -0.1018(7) 0.6525(5) 0.1972(3) 0.161(4) Uani 1 1 d . . .
C17 C 0.3239(6) 0.5966(5) 0.1862(3) 0.054(2) Uani 1 1 d . . .
H17A H 0.2625 0.6187 0.1739 0.065 Uiso 1 1 calc R . .
F17 F -0.1133(6) 0.6497(5) 0.2753(4) 0.139(3) Uani 1 1 d . . .
F18 F -0.0160(5) 0.5803(4) 0.2422(5) 0.192(6) Uani 1 1 d . . .
C18 C 0.3558(7) 0.5334(5) 0.1632(4) 0.064(3) Uani 1 1 d . . .
C19 C 0.4483(6) 0.5004(5) 0.1798(4) 0.063(3) Uani 1 1 d . . .
H19A H 0.4704 0.4579 0.1644 0.075 Uiso 1 1 calc R . .
F19 F 0.4415(7) 0.8767(4) 0.4134(3) 0.126(3) Uani 1 1 d . . .
C20 C 0.5064(6) 0.5305(5) 0.2188(4) 0.051(2) Uani 1 1 d . . .
F20 F 0.4558(9) 0.8134(5) 0.4777(3) 0.164(4) Uani 1 1 d . . .
C21 C 0.4722(5) 0.5931(4) 0.2420(3) 0.045(2) Uani 1 1 d . . .
H21A H 0.5129 0.6126 0.2690 0.054 Uiso 1 1 calc R . .
F21 F 0.5771(6) 0.8178(5) 0.4257(5) 0.200(6) Uani 1 1 d . . .
F22 F 0.4185(6) 0.5364(5) 0.4469(5) 0.178(5) Uani 1 1 d . . .
C22 C 0.6069(8) 0.4967(6) 0.2368(5) 0.079(3) Uani 1 1 d . . .
F23 F 0.2976(8) 0.5163(4) 0.3956(3) 0.156(4) Uani 1 1 d . . .
C23 C 0.2891(11) 0.5017(8) 0.1210(6) 0.100(4) Uani 1 1 d . . .
C24 C 0.4235(5) 0.7628(4) 0.2222(3) 0.0371(18) Uani 1 1 d . . .
F24 F 0.2731(7) 0.5725(4) 0.4592(4) 0.161(4) Uani 1 1 d . . .
C25 C 0.3899(5) 0.7865(4) 0.1733(3) 0.045(2) Uani 1 1 d . . .
H25A H 0.3227 0.7739 0.1613 0.054 Uiso 1 1 calc R . .
C26 C 0.4527(6) 0.8279(5) 0.1422(3) 0.049(2) Uani 1 1 d . . .
C27 C 0.5519(6) 0.8482(5) 0.1593(4) 0.057(2) Uani 1 1 d . . .
H27A H 0.5940 0.8772 0.1389 0.068 Uiso 1 1 calc R . .
C28 C 0.5871(5) 0.8251(5) 0.2065(4) 0.052(2) Uani 1 1 d . . .
C29 C 0.5257(5) 0.7830(5) 0.2373(3) 0.049(2) Uani 1 1 d . . .
H29A H 0.5530 0.7674 0.2691 0.058 Uiso 1 1 calc R . .
C30 C 0.4147(8) 0.8496(8) 0.0897(5) 0.083(3) Uani 1 1 d . . .
C31 C 0.6940(7) 0.8467(9) 0.2274(6) 0.101(5) Uani 1 1 d . . .
C32 C 0.2261(5) 0.7278(4) 0.2485(3) 0.0372(18) Uani 1 1 d . . .
C33 C 0.1447(5) 0.6778(4) 0.2459(3) 0.0433(19) Uani 1 1 d . . .
H33A H 0.1607 0.6289 0.2460 0.052 Uiso 1 1 calc R . .
C34 C 0.0399(5) 0.6992(5) 0.2432(3) 0.046(2) Uani 1 1 d . . .
C35 C 0.0125(5) 0.7702(5) 0.2445(3) 0.046(2) Uani 1 1 d . . .
H35A H -0.0579 0.7841 0.2430 0.055 Uiso 1 1 calc R . .
C36 C 0.0917(5) 0.8207(4) 0.2480(3) 0.0391(18) Uani 1 1 d . . .
C37 C 0.1960(5) 0.7997(4) 0.2493(3) 0.0374(18) Uani 1 1 d . . .
H37A H 0.2480 0.8350 0.2507 0.045 Uiso 1 1 calc R . .
C38 C 0.0650(6) 0.8970(5) 0.2513(4) 0.053(2) Uani 1 1 d . . .
C39 C -0.0446(7) 0.6444(6) 0.2382(5) 0.074(3) Uani 1 1 d . . .
C40 C 0.3758(5) 0.7012(4) 0.3161(3) 0.0385(19) Uani 1 1 d . . .
C41 C 0.3523(5) 0.6388(5) 0.3435(3) 0.045(2) Uani 1 1 d . . .
H41A H 0.3252 0.5995 0.3253 0.054 Uiso 1 1 calc R . .
C42 C 0.3673(5) 0.6325(5) 0.3962(3) 0.046(2) Uani 1 1 d . . .
C43 C 0.4067(6) 0.6905(5) 0.4246(4) 0.052(2) Uani 1 1 d . . .
H43A H 0.4168 0.6869 0.4603 0.063 Uiso 1 1 calc R . .
C44 C 0.4302(6) 0.7526(5) 0.3993(3) 0.049(2) Uani 1 1 d . . .
C45 C 0.4129(5) 0.7584(4) 0.3461(3) 0.043(2) Uani 1 1 d . . .
H45A H 0.4266 0.8021 0.3300 0.052 Uiso 1 1 calc R . .
C46 C 0.4770(10) 0.8133(7) 0.4281(5) 0.082(3) Uani 1 1 d . . .
C47 C 0.3423(7) 0.5663(6) 0.4236(4) 0.064(3) Uani 1 1 d . . .
C48' C 0.437(2) 0.1465(16) 0.4033(11) 0.109(9) Uani 0.50 1 d P . .
H48A H 0.4796 0.1716 0.4292 0.131 Uiso 0.50 1 calc PR . .
H48B H 0.4739 0.1415 0.3712 0.131 Uiso 0.50 1 calc PR . .
C48 C 0.2538(18) 0.0897(14) 0.3980(10) 0.093(7) Uiso 0.50 1 d P . .
H48C H 0.1936 0.0880 0.4204 0.111 Uiso 0.50 1 calc PR . .
H48D H 0.2373 0.0691 0.3642 0.111 Uiso 0.50 1 calc PR . .


_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
Fe2 C9 1.769(10) . ?
Fe2 C8 1.828(10) . ?
Fe2 O2 1.928(5) . ?
Fe2 P2 2.264(2) . ?
Fe2 S1 2.292(2) . ?
Fe2 S2 2.333(2) . ?
Fe2 Fe1 2.6202(18) . ?
S1 C2 1.815(8) . ?
S1 Fe1 2.216(2) . ?
P2 C15 1.795(10) . ?
P2 C14 1.798(10) . ?
P2 C13 1.802(9) . ?
B1 C16 1.623(12) . ?
B1 C24 1.636(11) . ?
B1 C40 1.637(12) . ?
B1 C32 1.649(10) . ?
C1 O2 1.380(10) . ?
C1 O1 1.405(10) . ?
C1 C2 1.531(11) . ?
C1 C5 1.532(11) . ?
F1 C22 1.303(14) . ?
Cl1 C48' 1.60(3) . ?
Cl1 C48 1.86(3) . ?
Fe1 C6 1.760(12) . ?
Fe1 C7 1.804(11) . ?
Fe1 S2 2.194(2) . ?
Fe1 P1 2.272(3) . ?
S2 C5 1.833(9) . ?
P1 C12 1.810(10) . ?
P1 C10 1.818(13) . ?
P1 C11 1.824(13) . ?
C2 C3 1.520(12) . ?
F2 C22 1.274(12) . ?
Cl2 C48 1.83(3) . ?
Cl2 C48' 1.94(3) . ?
C3 C4 1.550(11) . ?
F3 C22 1.288(12) . ?
C4 C5 1.518(12) . ?
F4 C23 1.312(17) . ?
F5 C23 1.182(12) . ?
O6 C6 1.131(12) . ?
F6 C23 1.312(16) . ?
O7 C7 1.112(11) . ?
F7 C31 1.164(14) . ?
O9 C9 1.141(10) . ?
F8 C31 1.290(16) . ?
O8 C8 1.121(10) . ?
F9 C31 1.238(16) . ?
F10 C30 1.230(12) . ?
F11 C30 1.246(14) . ?
F12 C30 1.286(15) . ?
F13 C38 1.282(11) . ?
F14 C38 1.227(9) . ?
F15 C38 1.258(11) . ?
C16 C17 1.386(11) . ?
C16 C21 1.391(10) . ?
F16 C39 1.278(13) . ?
C17 C18 1.379(12) . ?
F17 C39 1.315(12) . ?
F18 C39 1.245(12) . ?
C18 C19 1.384(11) . ?
C18 C23 1.485(14) . ?
C19 C20 1.354(12) . ?
F19 C46 1.311(13) . ?
C20 C21 1.380(11) . ?
C20 C22 1.485(12) . ?
F20 C46 1.315(13) . ?
F21 C46 1.276(13) . ?
F22 C47 1.255(11) . ?
F23 C47 1.297(12) . ?
C24 C25 1.393(11) . ?
C24 C29 1.396(9) . ?
F24 C47 1.290(11) . ?
C25 C26 1.381(11) . ?
C26 C27 1.377(11) . ?
C26 C30 1.483(13) . ?
C27 C28 1.357(12) . ?
C28 C29 1.372(11) . ?
C28 C31 1.503(13) . ?
C32 C37 1.388(10) . ?
C32 C33 1.388(10) . ?
C33 C34 1.389(10) . ?
C34 C35 1.361(11) . ?
C34 C39 1.482(12) . ?
C35 C36 1.376(10) . ?
C36 C37 1.379(9) . ?
C36 C38 1.458(11) . ?
C40 C45 1.387(11) . ?
C40 C41 1.393(11) . ?
C41 C42 1.374(11) . ?
C42 C43 1.388(12) . ?
C42 C47 1.457(12) . ?
C43 C44 1.362(12) . ?
C44 C45 1.390(11) . ?
C44 C46 1.467(14) . ?

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
C9 Fe2 C8 90.0(4) . . ?
C9 Fe2 O2 170.0(3) . . ?
C8 Fe2 O2 90.3(3) . . ?
C9 Fe2 P2 89.2(3) . . ?
C8 Fe2 P2 95.0(3) . . ?
O2 Fe2 P2 80.80(17) . . ?
C9 Fe2 S1 95.7(3) . . ?
C8 Fe2 S1 171.0(2) . . ?
O2 Fe2 S1 85.31(18) . . ?
P2 Fe2 S1 92.06(9) . . ?
C9 Fe2 S2 105.6(3) . . ?
C8 Fe2 S2 87.1(2) . . ?
O2 Fe2 S2 84.39(16) . . ?
P2 Fe2 S2 165.05(10) . . ?
S1 Fe2 S2 84.64(8) . . ?
C9 Fe2 Fe1 69.9(3) . . ?
C8 Fe2 Fe1 123.2(3) . . ?
O2 Fe2 Fe1 117.90(18) . . ?
P2 Fe2 Fe1 134.97(8) . . ?
S1 Fe2 Fe1 53.13(7) . . ?
S2 Fe2 Fe1 52.19(6) . . ?
C2 S1 Fe1 113.7(3) . . ?
C2 S1 Fe2 97.7(3) . . ?
Fe1 S1 Fe2 71.05(7) . . ?
C15 P2 C14 104.5(6) . . ?
C15 P2 C13 104.1(5) . . ?
C14 P2 C13 103.0(5) . . ?
C15 P2 Fe2 114.0(4) . . ?
C14 P2 Fe2 111.5(3) . . ?
C13 P2 Fe2 118.3(4) . . ?
C16 B1 C24 103.3(6) . . ?
C16 B1 C40 110.0(6) . . ?
C24 B1 C40 115.1(6) . . ?
C16 B1 C32 114.3(6) . . ?
C24 B1 C32 110.1(6) . . ?
C40 B1 C32 104.3(6) . . ?
O2 C1 O1 110.9(7) . . ?
O2 C1 C2 114.6(6) . . ?
O1 C1 C2 105.6(7) . . ?
O2 C1 C5 113.5(6) . . ?
O1 C1 C5 109.6(6) . . ?
C2 C1 C5 102.1(7) . . ?
C48' Cl1 C48 94.6(14) . . ?
C6 Fe1 C7 90.9(5) . . ?
C6 Fe1 S2 101.0(3) . . ?
C7 Fe1 S2 168.0(3) . . ?
C6 Fe1 S1 103.2(3) . . ?
C7 Fe1 S1 88.8(3) . . ?
S2 Fe1 S1 89.83(9) . . ?
C6 Fe1 P1 93.3(3) . . ?
C7 Fe1 P1 90.9(3) . . ?
S2 Fe1 P1 87.09(10) . . ?
S1 Fe1 P1 163.53(11) . . ?
C6 Fe1 Fe2 145.9(3) . . ?
C7 Fe1 Fe2 112.8(3) . . ?
S2 Fe1 Fe2 57.16(6) . . ?
S1 Fe1 Fe2 55.82(7) . . ?
P1 Fe1 Fe2 109.60(9) . . ?
C5 S2 Fe1 114.6(3) . . ?
C5 S2 Fe2 96.8(3) . . ?
Fe1 S2 Fe2 70.65(7) . . ?
C12 P1 C10 103.6(6) . . ?
C12 P1 C11 103.0(6) . . ?
C10 P1 C11 104.4(8) . . ?
C12 P1 Fe1 116.6(3) . . ?
C10 P1 Fe1 112.0(5) . . ?
C11 P1 Fe1 115.8(4) . . ?
C3 C2 C1 105.6(7) . . ?
C3 C2 S1 115.4(7) . . ?
C1 C2 S1 108.4(6) . . ?
C1 O2 Fe2 110.4(5) . . ?
C48 Cl2 C48' 85.0(12) . . ?
C2 C3 C4 105.4(7) . . ?
C5 C4 C3 106.4(7) . . ?
C4 C5 C1 105.2(7) . . ?
C4 C5 S2 114.0(6) . . ?
C1 C5 S2 108.4(5) . . ?
O6 C6 Fe1 179.6(11) . . ?
O7 C7 Fe1 174.5(10) . . ?
O9 C9 Fe2 170.5(9) . . ?
O8 C8 Fe2 176.8(8) . . ?
C17 C16 C21 115.1(7) . . ?
C17 C16 B1 125.5(7) . . ?
C21 C16 B1 119.2(7) . . ?
C18 C17 C16 122.6(7) . . ?
C17 C18 C19 119.9(8) . . ?
C17 C18 C23 119.0(8) . . ?
C19 C18 C23 121.1(9) . . ?
C20 C19 C18 119.3(8) . . ?
C19 C20 C21 119.9(7) . . ?
C19 C20 C22 120.4(9) . . ?
C21 C20 C22 119.7(8) . . ?
C20 C21 C16 123.2(7) . . ?
F2 C22 F3 109.6(11) . . ?
F2 C22 F1 104.1(11) . . ?
F3 C22 F1 100.8(10) . . ?
F2 C22 C20 114.7(9) . . ?
F3 C22 C20 114.1(9) . . ?
F1 C22 C20 112.1(10) . . ?
F5 C23 F4 104.2(14) . . ?
F5 C23 F6 107.2(14) . . ?
F4 C23 F6 98.7(12) . . ?
F5 C23 C18 119.9(11) . . ?
F4 C23 C18 110.8(13) . . ?
F6 C23 C18 113.6(12) . . ?
C25 C24 C29 115.4(7) . . ?
C25 C24 B1 119.6(6) . . ?
C29 C24 B1 124.3(7) . . ?
C26 C25 C24 122.4(7) . . ?
C27 C26 C25 120.1(8) . . ?
C27 C26 C30 119.6(8) . . ?
C25 C26 C30 120.3(8) . . ?
C28 C27 C26 118.7(8) . . ?
C27 C28 C29 121.5(7) . . ?
C27 C28 C31 120.9(9) . . ?
C29 C28 C31 117.6(9) . . ?
C28 C29 C24 121.9(8) . . ?
F10 C30 F11 106.5(13) . . ?
F10 C30 F12 103.0(13) . . ?
F11 C30 F12 98.1(11) . . ?
F10 C30 C26 117.6(9) . . ?
F11 C30 C26 114.2(11) . . ?
F12 C30 C26 115.1(10) . . ?
F7 C31 F9 110.1(17) . . ?
F7 C31 F8 105.2(13) . . ?
F9 C31 F8 95.6(12) . . ?
F7 C31 C28 119.4(10) . . ?
F9 C31 C28 113.4(11) . . ?
F8 C31 C28 110.3(13) . . ?
C37 C32 C33 115.9(6) . . ?
C37 C32 B1 120.7(6) . . ?
C33 C32 B1 123.3(7) . . ?
C32 C33 C34 121.5(8) . . ?
C35 C34 C33 121.4(7) . . ?
C35 C34 C39 118.7(7) . . ?
C33 C34 C39 119.9(8) . . ?
C34 C35 C36 118.2(7) . . ?
C35 C36 C37 120.6(7) . . ?
C35 C36 C38 119.6(6) . . ?
C37 C36 C38 119.9(7) . . ?
C36 C37 C32 122.4(7) . . ?
F14 C38 F15 106.7(10) . . ?
F14 C38 F13 102.9(10) . . ?
F15 C38 F13 97.3(9) . . ?
F14 C38 C36 117.2(7) . . ?
F15 C38 C36 116.1(8) . . ?
F13 C38 C36 114.2(8) . . ?
F18 C39 F16 109.8(12) . . ?
F18 C39 F17 102.0(10) . . ?
F16 C39 F17 102.7(9) . . ?
F18 C39 C34 116.1(8) . . ?
F16 C39 C34 112.7(9) . . ?
F17 C39 C34 112.2(10) . . ?
C45 C40 C41 115.1(7) . . ?
C45 C40 B1 124.8(7) . . ?
C41 C40 B1 120.0(7) . . ?
C42 C41 C40 123.2(8) . . ?
C41 C42 C43 119.8(8) . . ?
C41 C42 C47 121.8(9) . . ?
C43 C42 C47 118.4(9) . . ?
C44 C43 C42 118.8(8) . . ?
C43 C44 C45 120.6(8) . . ?
C43 C44 C46 119.8(9) . . ?
C45 C44 C46 119.6(9) . . ?
C40 C45 C44 122.4(8) . . ?
F21 C46 F19 105.3(11) . . ?
F21 C46 F20 106.0(11) . . ?
F19 C46 F20 101.7(10) . . ?
F21 C46 C44 114.6(10) . . ?
F19 C46 C44 114.2(10) . . ?
F20 C46 C44 113.9(10) . . ?
F22 C47 F24 103.3(10) . . ?
F22 C47 F23 105.8(11) . . ?
F24 C47 F23 99.5(9) . . ?
F22 C47 C42 115.5(8) . . ?
F24 C47 C42 115.5(9) . . ?
F23 C47 C42 115.4(9) . . ?
Cl1 C48' Cl2 89.8(14) . . ?
Cl2 C48 Cl1 85.5(12) . . ?

_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.959
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.093


_database_code_depnum_ccdc_archive 'CCDC 926091'
