# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


#######################################################################
#
#                 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. 
# 
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#  fide research purposes only. It may contain copyright material 
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data_smp25
_database_code_depnum_ccdc_archive 'CCDC 822991'
#TrackingRef 'smp25.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H30 B10 Fe O3 P2'
_chemical_formula_sum            'C29 H30 B10 Fe O3 P2'
_chemical_formula_weight         652.42
_chemical_compound_source        'Synthesized by the authors. See text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca
_symmetry_space_group_name_hall  '-P 2ac 2ab'

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

_cell_length_a                   10.7762(5)
_cell_length_b                   17.3586(8)
_cell_length_c                   33.5473(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6275.3(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    13747
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.50

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2672
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_Type   multi-scan
_exptl_absorpt_correction_T_min  0.8559
_exptl_absorpt_correction_T_max  0.9346
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. The crystal-to-detector distance
was 5.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 10.0 degree
scan in 33 frames over three different parts of the reciprocal space
(99 frames total).
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'X-ray Sealed tube'
_diffrn_radiation_monochromator  Graphite
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            122210
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         1.21
_diffrn_reflns_theta_max         31.18
_reflns_number_total             9904
_reflns_number_gt                6712
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'APEX2 (Bruker AXS, 1)'
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, )'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, )'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0464P)^2^] where P=(Fo^2^+2Fc^2^)/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         9904
_refine_ls_number_parameters     406
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0813
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_restrained_S_all      0.929
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.46333(2) 0.426668(13) 0.089529(6) 0.01504(6) Uani 1 1 d . . .
O1 O 0.39155(12) 0.43629(8) 0.00556(4) 0.0360(3) Uani 1 1 d . . .
O2 O 0.71413(11) 0.47090(8) 0.06623(4) 0.0340(3) Uani 1 1 d . . .
O3 O 0.39667(14) 0.56822(7) 0.13199(5) 0.0431(4) Uani 1 1 d . . .
P1 P 0.28953(4) 0.36227(2) 0.096806(11) 0.01513(9) Uani 1 1 d . . .
P2 P 0.55005(4) 0.36046(2) 0.137911(12) 0.01469(9) Uani 1 1 d . . .
B1 B 0.36914(17) 0.22798(10) 0.14785(5) 0.0167(4) Uani 1 1 d . . .
H1 H 0.4103 0.2002 0.1208 0.020 Uiso 1 1 calc R . .
B2 B 0.20588(17) 0.23008(10) 0.15671(5) 0.0176(4) Uani 1 1 d . . .
H2 H 0.1388 0.2026 0.1355 0.021 Uiso 1 1 calc R . .
B3 B 0.16930(17) 0.31707(10) 0.18160(5) 0.0179(4) Uani 1 1 d . . .
H3 H 0.0783 0.3469 0.1769 0.021 Uiso 1 1 calc R . .
B4 B 0.31124(16) 0.36916(10) 0.18815(5) 0.0160(3) Uani 1 1 d . . .
H4 H 0.3147 0.4336 0.1873 0.019 Uiso 1 1 calc R . .
B5 B 0.40959(17) 0.31445(10) 0.22012(5) 0.0169(4) Uani 1 1 d . . .
H5 H 0.4772 0.3425 0.2409 0.020 Uiso 1 1 calc R . .
B6 B 0.44498(17) 0.22665(10) 0.19518(5) 0.0178(4) Uani 1 1 d . . .
H6 H 0.5361 0.1968 0.1996 0.021 Uiso 1 1 calc R . .
B7 B 0.30497(17) 0.17464(11) 0.18802(5) 0.0186(4) Uani 1 1 d . . .
H7 H 0.3033 0.1101 0.1878 0.022 Uiso 1 1 calc R . .
B8 B 0.18152(17) 0.23011(11) 0.20906(5) 0.0191(4) Uani 1 1 d . . .
H8 H 0.0984 0.2021 0.2229 0.023 Uiso 1 1 calc R . .
B9 B 0.24661(17) 0.31725(10) 0.22848(5) 0.0177(4) Uani 1 1 d . . .
H9 H 0.2063 0.3473 0.2550 0.021 Uiso 1 1 calc R . .
B10 B 0.32928(17) 0.22849(10) 0.23262(5) 0.0184(4) Uani 1 1 d . . .
H10 H 0.3432 0.1994 0.2621 0.022 Uiso 1 1 calc R . .
C1 C 0.42065(15) 0.43207(10) 0.03868(5) 0.0240(4) Uani 1 1 d . . .
C2 C 0.61570(16) 0.45299(10) 0.07574(5) 0.0214(3) Uani 1 1 d . . .
C3 C 0.41863(16) 0.51180(10) 0.11561(5) 0.0249(4) Uani 1 1 d . . .
C4 C 0.25213(15) 0.28264(9) 0.06322(4) 0.0193(3) Uani 1 1 d . . .
C5 C 0.34756(17) 0.24910(10) 0.04108(5) 0.0240(4) Uani 1 1 d . . .
H5A H 0.4283 0.2710 0.0418 0.029 Uiso 1 1 calc R . .
C6 C 0.3260(2) 0.18435(11) 0.01803(5) 0.0321(4) Uani 1 1 d . . .
H6A H 0.3916 0.1620 0.0031 0.038 Uiso 1 1 calc R . .
C7 C 0.2077(2) 0.15210(11) 0.01687(6) 0.0373(5) Uani 1 1 d . . .
H7A H 0.1932 0.1068 0.0017 0.045 Uiso 1 1 calc R . .
C8 C 0.11222(19) 0.18566(11) 0.03754(5) 0.0321(4) Uani 1 1 d . . .
H8A H 0.0311 0.1645 0.0359 0.039 Uiso 1 1 calc R . .
C9 C 0.13335(17) 0.25063(10) 0.06094(5) 0.0252(4) Uani 1 1 d . . .
H9A H 0.0669 0.2732 0.0754 0.030 Uiso 1 1 calc R . .
C10 C 0.15290(15) 0.42453(9) 0.09388(5) 0.0182(3) Uani 1 1 d . . .
C11 C 0.12508(15) 0.47742(9) 0.12401(5) 0.0208(3) Uani 1 1 d . . .
H11 H 0.1700 0.4757 0.1484 0.025 Uiso 1 1 calc R . .
C12 C 0.03286(15) 0.53239(10) 0.11890(5) 0.0235(4) Uani 1 1 d . . .
H12 H 0.0148 0.5677 0.1397 0.028 Uiso 1 1 calc R . .
C13 C -0.03258(16) 0.53587(11) 0.08358(6) 0.0283(4) Uani 1 1 d . . .
H13 H -0.0958 0.5734 0.0800 0.034 Uiso 1 1 calc R . .
C14 C -0.00547(17) 0.48429(11) 0.05339(6) 0.0310(4) Uani 1 1 d . . .
H14 H -0.0509 0.4863 0.0291 0.037 Uiso 1 1 calc R . .
C15 C 0.08741(16) 0.42958(10) 0.05807(5) 0.0246(4) Uani 1 1 d . . .
H15 H 0.1065 0.3954 0.0368 0.029 Uiso 1 1 calc R . .
C16 C 0.65916(14) 0.28296(9) 0.12586(5) 0.0169(3) Uani 1 1 d . . .
C17 C 0.67526(15) 0.26323(9) 0.08596(5) 0.0186(3) Uani 1 1 d . . .
H17 H 0.6286 0.2892 0.0660 0.022 Uiso 1 1 calc R . .
C18 C 0.75893(15) 0.20594(10) 0.07490(5) 0.0236(4) Uani 1 1 d . . .
H18 H 0.7688 0.1927 0.0476 0.028 Uiso 1 1 calc R . .
C19 C 0.82769(16) 0.16837(10) 0.10391(5) 0.0257(4) Uani 1 1 d . . .
H19 H 0.8841 0.1288 0.0965 0.031 Uiso 1 1 calc R . .
C20 C 0.81422(16) 0.18837(10) 0.14364(5) 0.0264(4) Uani 1 1 d . . .
H20 H 0.8626 0.1631 0.1634 0.032 Uiso 1 1 calc R . .
C21 C 0.73070(15) 0.24495(10) 0.15473(5) 0.0218(3) Uani 1 1 d . . .
H21 H 0.7217 0.2581 0.1821 0.026 Uiso 1 1 calc R . .
C22 C 0.64007(15) 0.42004(9) 0.17286(5) 0.0186(3) Uani 1 1 d . . .
C23 C 0.58153(16) 0.47151(9) 0.19875(5) 0.0215(3) Uani 1 1 d . . .
H23 H 0.4935 0.4735 0.1996 0.026 Uiso 1 1 calc R . .
C24 C 0.65006(17) 0.51983(10) 0.22335(5) 0.0254(4) Uani 1 1 d . . .
H24 H 0.6086 0.5536 0.2412 0.030 Uiso 1 1 calc R . .
C25 C 0.77873(17) 0.51905(10) 0.22193(5) 0.0275(4) Uani 1 1 d . . .
H25 H 0.8256 0.5516 0.2390 0.033 Uiso 1 1 calc R . .
C26 C 0.83818(17) 0.47036(10) 0.19534(5) 0.0269(4) Uani 1 1 d . . .
H26 H 0.9262 0.4703 0.1938 0.032 Uiso 1 1 calc R . .
C27 C 0.76984(15) 0.42151(10) 0.17082(5) 0.0225(4) Uani 1 1 d . . .
H27 H 0.8117 0.3888 0.1525 0.027 Uiso 1 1 calc R . .
C28 C 0.28565(14) 0.31273(8) 0.14688(4) 0.0145(3) Uani 1 1 d . . .
C29 C 0.42698(14) 0.31125(9) 0.16936(4) 0.0149(3) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.01626(11) 0.01309(11) 0.01577(11) 0.00176(8) 0.00167(8) 0.00062(9)
O1 0.0311(7) 0.0533(9) 0.0237(7) 0.0155(6) -0.0048(6) -0.0063(7)
O2 0.0247(7) 0.0477(9) 0.0297(7) 0.0054(6) 0.0016(5) -0.0123(6)
O3 0.0477(9) 0.0177(7) 0.0640(10) -0.0079(7) 0.0244(8) 0.0003(6)
P1 0.0177(2) 0.01347(19) 0.01419(18) 0.00023(15) -0.00026(15) -0.00008(16)
P2 0.01626(19) 0.01345(19) 0.01435(18) 0.00035(15) 0.00134(15) 0.00060(15)
B1 0.0215(9) 0.0106(8) 0.0181(8) -0.0003(6) 0.0007(7) -0.0002(7)
B2 0.0209(9) 0.0142(9) 0.0177(8) 0.0001(7) 0.0018(7) -0.0040(7)
B3 0.0188(9) 0.0177(9) 0.0171(8) -0.0010(7) 0.0026(7) -0.0017(7)
B4 0.0175(9) 0.0151(9) 0.0154(8) -0.0029(7) 0.0009(6) 0.0003(7)
B5 0.0209(9) 0.0168(9) 0.0131(8) 0.0005(7) 0.0009(7) 0.0021(7)
B6 0.0238(9) 0.0150(9) 0.0146(8) 0.0013(7) -0.0005(7) 0.0015(7)
B7 0.0240(10) 0.0141(9) 0.0177(9) 0.0006(7) 0.0014(7) -0.0016(7)
B8 0.0222(9) 0.0180(9) 0.0172(8) 0.0009(7) 0.0024(7) -0.0009(7)
B9 0.0188(9) 0.0188(9) 0.0156(8) -0.0003(7) 0.0015(7) -0.0011(7)
B10 0.0220(9) 0.0172(9) 0.0161(8) 0.0019(7) 0.0023(7) -0.0006(7)
C1 0.0174(8) 0.0308(10) 0.0237(8) 0.0083(7) 0.0017(7) -0.0030(7)
C2 0.0248(9) 0.0220(9) 0.0175(8) 0.0016(6) -0.0018(7) -0.0021(7)
C3 0.0245(9) 0.0174(9) 0.0327(10) 0.0040(7) 0.0084(7) -0.0004(7)
C4 0.0276(9) 0.0164(8) 0.0138(7) 0.0009(6) -0.0029(6) -0.0013(7)
C5 0.0304(9) 0.0230(9) 0.0187(8) -0.0017(7) -0.0040(7) 0.0013(7)
C6 0.0497(12) 0.0255(10) 0.0209(9) -0.0073(7) -0.0017(8) 0.0077(9)
C7 0.0631(15) 0.0240(10) 0.0249(9) -0.0079(8) -0.0086(9) -0.0072(10)
C8 0.0417(12) 0.0320(10) 0.0226(9) -0.0011(8) -0.0053(8) -0.0145(9)
C9 0.0315(10) 0.0258(9) 0.0182(8) -0.0003(7) -0.0010(7) -0.0078(8)
C10 0.0157(7) 0.0164(8) 0.0224(8) 0.0038(6) 0.0005(6) -0.0013(6)
C11 0.0214(8) 0.0174(8) 0.0237(8) 0.0015(6) -0.0013(7) 0.0001(7)
C12 0.0204(9) 0.0173(8) 0.0326(9) 0.0008(7) 0.0025(7) -0.0002(7)
C13 0.0198(9) 0.0258(10) 0.0392(11) 0.0067(8) -0.0019(8) 0.0037(7)
C14 0.0233(9) 0.0401(11) 0.0296(10) 0.0053(9) -0.0077(8) 0.0045(8)
C15 0.0221(8) 0.0293(9) 0.0224(8) 0.0002(7) -0.0018(7) 0.0022(7)
C16 0.0163(7) 0.0150(8) 0.0193(8) 0.0010(6) 0.0025(6) 0.0007(6)
C17 0.0188(8) 0.0165(8) 0.0204(8) 0.0003(6) 0.0000(6) 0.0002(6)
C18 0.0238(9) 0.0211(9) 0.0258(8) -0.0033(7) 0.0062(7) 0.0022(7)
C19 0.0211(9) 0.0206(9) 0.0355(10) 0.0016(7) 0.0070(7) 0.0074(7)
C20 0.0225(9) 0.0268(9) 0.0300(9) 0.0086(8) 0.0018(7) 0.0083(7)
C21 0.0215(8) 0.0241(9) 0.0197(8) 0.0039(7) 0.0024(6) 0.0034(7)
C22 0.0210(8) 0.0183(8) 0.0164(7) 0.0024(6) -0.0011(6) -0.0028(6)
C23 0.0209(8) 0.0173(8) 0.0262(9) -0.0021(7) -0.0009(7) -0.0014(7)
C24 0.0310(10) 0.0179(9) 0.0274(9) -0.0049(7) -0.0005(7) -0.0031(7)
C25 0.0317(10) 0.0237(9) 0.0270(9) 0.0003(7) -0.0047(8) -0.0100(8)
C26 0.0208(9) 0.0317(10) 0.0281(9) 0.0026(8) -0.0008(7) -0.0085(7)
C27 0.0213(8) 0.0251(9) 0.0210(8) 0.0014(7) 0.0007(7) -0.0026(7)
C28 0.0166(7) 0.0129(7) 0.0139(7) -0.0001(6) -0.0011(6) -0.0007(6)
C29 0.0165(7) 0.0131(7) 0.0149(7) -0.0004(6) 0.0004(6) 0.0013(6)

_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_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C2 . . 1.7660(18) Y
Fe1 C1 . . 1.7693(17) Y
Fe1 C3 . . 1.7836(18) Y
Fe1 P1 . . 2.1948(5) Y
Fe1 P2 . . 2.1974(5) Y
O1 C1 . . 1.157(2) Y
O2 C2 . . 1.1504(19) Y
O3 C3 . . 1.148(2) Y
P1 C4 . . 1.8282(16) Y
P1 C10 . . 1.8291(16) Y
P1 C28 . . 1.8874(15) Y
P2 C16 . . 1.8319(16) Y
P2 C22 . . 1.8399(16) Y
P2 C29 . . 1.8977(16) Y
B1 C28 . . 1.725(2) Y
B1 C29 . . 1.732(2) Y
B1 B7 . . 1.775(2) Y
B1 B2 . . 1.785(3) Y
B1 B6 . . 1.786(2) Y
B1 H1 . . 1.12 ?
B2 C28 . . 1.705(2) Y
B2 B3 . . 1.770(3) Y
B2 B8 . . 1.776(3) Y
B2 B7 . . 1.780(3) Y
B2 H2 . . 1.12 ?
B3 C28 . . 1.713(2) Y
B3 B8 . . 1.773(3) Y
B3 B9 . . 1.780(3) Y
B3 B4 . . 1.790(3) Y
B3 H3 . . 1.12 ?
B4 C28 . . 1.718(2) Y
B4 C29 . . 1.721(2) Y
B4 B9 . . 1.769(2) Y
B4 B5 . . 1.782(2) Y
B4 H4 . . 1.12 ?
B5 C29 . . 1.714(2) Y
B5 B10 . . 1.775(3) Y
B5 B9 . . 1.779(3) Y
B5 B6 . . 1.780(3) Y
B5 H5 . . 1.12 ?
B6 C29 . . 1.716(2) Y
B6 B10 . . 1.770(3) Y
B6 B7 . . 1.775(3) Y
B6 H6 . . 1.12 ?
B7 B10 . . 1.784(3) Y
B7 B8 . . 1.788(3) Y
B7 H7 . . 1.12 ?
B8 B10 . . 1.778(3) Y
B8 B9 . . 1.790(3) Y
B8 H8 . . 1.12 ?
B9 B10 . . 1.785(3) Y
B9 H9 . . 1.12 ?
B10 H10 . . 1.12 ?
C4 C5 . . 1.396(2) Y
C4 C9 . . 1.398(2) Y
C5 C6 . . 1.384(2) Y
C5 H5a . . 0.95 ?
C6 C7 . . 1.393(3) Y
C6 H6a . . 0.95 ?
C7 C8 . . 1.371(3) Y
C7 H7a . . 0.95 ?
C8 C9 . . 1.393(2) Y
C8 H8a . . 0.95 ?
C9 H9a . . 0.95 ?
C10 C15 . . 1.396(2) Y
C10 C11 . . 1.398(2) Y
C11 C12 . . 1.388(2) Y
C11 H11 . . 0.95 ?
C12 C13 . . 1.380(2) Y
C12 H12 . . 0.95 ?
C13 C14 . . 1.383(3) Y
C13 H13 . . 0.95 ?
C14 C15 . . 1.389(2) Y
C14 H14 . . 0.95 ?
C15 H15 . . 0.95 ?
C16 C17 . . 1.393(2) Y
C16 C21 . . 1.403(2) Y
C17 C18 . . 1.393(2) Y
C17 H17 . . 0.95 ?
C18 C19 . . 1.386(2) Y
C18 H18 . . 0.95 ?
C19 C20 . . 1.385(2) Y
C19 H19 . . 0.95 ?
C20 C21 . . 1.383(2) Y
C20 H20 . . 0.95 ?
C21 H21 . . 0.95 ?
C22 C23 . . 1.397(2) Y
C22 C27 . . 1.400(2) Y
C23 C24 . . 1.389(2) Y
C23 H23 . . 0.95 ?
C24 C25 . . 1.388(2) Y
C24 H24 . . 0.95 ?
C25 C26 . . 1.386(2) Y
C25 H25 . . 0.95 ?
C26 C27 . . 1.392(2) Y
C26 H26 . . 0.95 ?
C27 H27 . . 0.95 ?
C28 C29 . . 1.700(2) Y

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 FE1 C1 . . . 88.59(7) Y
C2 FE1 C3 . . . 99.51(8) Y
C1 FE1 C3 . . . 111.03(8) Y
C2 FE1 P1 . . . 162.62(6) Y
C1 FE1 P1 . . . 84.97(6) Y
C3 FE1 P1 . . . 97.87(6) Y
C2 FE1 P2 . . . 86.19(5) Y
C1 FE1 P2 . . . 148.26(6) Y
C3 FE1 P2 . . . 100.71(6) Y
P1 FE1 P2 . . . 90.821(17) Y
C4 P1 C10 . . . 103.67(7) Y
C4 P1 C28 . . . 101.48(7) Y
C10 P1 C28 . . . 107.40(7) Y
C4 P1 FE1 . . . 120.31(6) Y
C10 P1 FE1 . . . 112.34(5) Y
C28 P1 FE1 . . . 110.48(5) Y
C16 P2 C22 . . . 102.41(7) Y
C16 P2 C29 . . . 103.92(7) Y
C22 P2 C29 . . . 105.50(7) Y
C16 P2 FE1 . . . 119.61(5) Y
C22 P2 FE1 . . . 113.63(5) Y
C29 P2 FE1 . . . 110.42(5) Y
C28 B1 C29 . . . 58.91(9) Y
C28 B1 B7 . . . 104.84(12) Y
C29 B1 B7 . . . 105.03(12) Y
C28 B1 B2 . . . 58.10(9) Y
C29 B1 B2 . . . 105.57(12) Y
B7 B1 B2 . . . 60.01(10) Y
C28 B1 B6 . . . 105.46(12) Y
C29 B1 B6 . . . 58.38(9) Y
B7 B1 B6 . . . 59.77(10) Y
B2 B1 B6 . . . 107.65(12) Y
C28 B1 H1 . . . 123.9 ?
C29 B1 H1 . . . 123.7 ?
B7 B1 H1 . . . 123.1 ?
B2 B1 H1 . . . 122.3 ?
B6 B1 H1 . . . 122.3 ?
C28 B2 B3 . . . 59.04(10) Y
C28 B2 B8 . . . 105.40(12) Y
B3 B2 B8 . . . 60.01(10) Y
C28 B2 B7 . . . 105.47(12) Y
B3 B2 B7 . . . 108.44(13) Y
B8 B2 B7 . . . 60.35(10) Y
C28 B2 B1 . . . 59.19(9) Y
B3 B2 B1 . . . 108.39(13) Y
B8 B2 B1 . . . 108.09(13) Y
B7 B2 B1 . . . 59.74(10) Y
C28 B2 H2 . . . 124.1 ?
B3 B2 H2 . . . 121.3 ?
B8 B2 H2 . . . 122.2 ?
B7 B2 H2 . . . 122.1 ?
B1 B2 H2 . . . 121.4 ?
C28 B3 B2 . . . 58.58(10) Y
C28 B3 B8 . . . 105.16(12) Y
B2 B3 B8 . . . 60.16(10) Y
C28 B3 B9 . . . 104.98(12) Y
B2 B3 B9 . . . 108.31(13) Y
B8 B3 B9 . . . 60.5(1) Y
C28 B3 B4 . . . 58.69(9) Y
B2 B3 B4 . . . 107.37(13) Y
B8 B3 B4 . . . 107.62(13) Y
B9 B3 B4 . . . 59.39(10) Y
C28 B3 H3 . . . 124.5 ?
B2 B3 H3 . . . 121.6 ?
B8 B3 H3 . . . 122.1 ?
B9 B3 H3 . . . 122.2 ?
B4 B3 H3 . . . 122.1 ?
C28 B4 C29 . . . 59.22(9) Y
C28 B4 B9 . . . 105.24(12) Y
C29 B4 B9 . . . 105.55(12) Y
C28 B4 B5 . . . 106.06(12) Y
C29 B4 B5 . . . 58.56(9) Y
B9 B4 B5 . . . 60.15(10) Y
C28 B4 B3 . . . 58.41(9) Y
C29 B4 B3 . . . 106.21(12) Y
B9 B4 B3 . . . 60.01(10) Y
B5 B4 B3 . . . 108.23(13) Y
C28 B4 H4 . . . 123.6 ?
C29 B4 H4 . . . 123.3 ?
B9 B4 H4 . . . 122.8 ?
B5 B4 H4 . . . 121.9 ?
B3 B4 H4 . . . 122 ?
C29 B5 B10 . . . 105.11(12) Y
C29 B5 B9 . . . 105.40(12) Y
B10 B5 B9 . . . 60.29(10) Y
C29 B5 B6 . . . 58.80(9) Y
B10 B5 B6 . . . 59.71(10) Y
B9 B5 B6 . . . 108.00(13) Y
C29 B5 B4 . . . 58.96(9) Y
B10 B5 B4 . . . 107.47(13) Y
B9 B5 B4 . . . 59.55(10) Y
B6 B5 B4 . . . 107.51(12) Y
C29 B5 H5 . . . 124.2 ?
B10 B5 H5 . . . 122.4 ?
B9 B5 H5 . . . 122.1 ?
B6 B5 H5 . . . 121.7 ?
B4 B5 H5 . . . 122 ?
C29 B6 B10 . . . 105.26(12) Y
C29 B6 B7 . . . 105.72(12) Y
B10 B6 B7 . . . 60.42(10) Y
C29 B6 B5 . . . 58.69(9) Y
B10 B6 B5 . . . 60.01(10) Y
B7 B6 B5 . . . 108.49(13) Y
C29 B6 B1 . . . 59.22(9) Y
B10 B6 B1 . . . 107.95(13) Y
B7 B6 B1 . . . 59.81(10) Y
B5 B6 B1 . . . 107.98(12) Y
C29 B6 H6 . . . 124.1 ?
B10 B6 H6 . . . 122.2 ?
B7 B6 H6 . . . 121.9 ?
B5 B6 H6 . . . 121.5 ?
B1 B6 H6 . . . 121.6 ?
B6 B7 B1 . . . 60.41(10) Y
B6 B7 B2 . . . 108.35(12) Y
B1 B7 B2 . . . 60.25(10) Y
B6 B7 B10 . . . 59.66(10) Y
B1 B7 B10 . . . 107.83(12) Y
B2 B7 B10 . . . 107.44(13) Y
B6 B7 B8 . . . 107.77(13) Y
B1 B7 B8 . . . 107.98(12) Y
B2 B7 B8 . . . 59.7(1) Y
B10 B7 B8 . . . 59.71(10) Y
B6 B7 H7 . . . 121.6 ?
B1 B7 H7 . . . 121.5 ?
B2 B7 H7 . . . 121.8 ?
B10 B7 H7 . . . 122.2 ?
B8 B7 H7 . . . 122 ?
B3 B8 B2 . . . 59.83(10) Y
B3 B8 B10 . . . 108.11(13) Y
B2 B8 B10 . . . 107.89(13) Y
B3 B8 B7 . . . 107.98(12) Y
B2 B8 B7 . . . 59.95(10) Y
B10 B8 B7 . . . 60.03(10) Y
B3 B8 B9 . . . 59.93(10) Y
B2 B8 B9 . . . 107.60(12) Y
B10 B8 B9 . . . 60.04(10) Y
B7 B8 B9 . . . 107.90(13) Y
B3 B8 H8 . . . 121.7 ?
B2 B8 H8 . . . 122 ?
B10 B8 H8 . . . 121.6 ?
B7 B8 H8 . . . 121.7 ?
B9 B8 H8 . . . 121.9 ?
B4 B9 B5 . . . 60.3(1) Y
B4 B9 B3 . . . 60.6(1) Y
B5 B9 B3 . . . 108.82(12) Y
B4 B9 B10 . . . 107.61(12) Y
B5 B9 B10 . . . 59.74(10) Y
B3 B9 B10 . . . 107.50(13) Y
B4 B9 B8 . . . 107.84(12) Y
B5 B9 B8 . . . 107.84(12) Y
B3 B9 B8 . . . 59.57(10) Y
B10 B9 B8 . . . 59.64(10) Y
B4 B9 H9 . . . 121.6 ?
B5 B9 H9 . . . 121.4 ?
B3 B9 H9 . . . 121.5 ?
B10 B9 H9 . . . 122.3 ?
B8 B9 H9 . . . 122.1 ?
B6 B10 B5 . . . 60.28(10) Y
B6 B10 B8 . . . 108.41(12) Y
B5 B10 B8 . . . 108.56(13) Y
B6 B10 B7 . . . 59.92(10) Y
B5 B10 B7 . . . 108.31(12) Y
B8 B10 B7 . . . 60.26(10) Y
B6 B10 B9 . . . 108.18(12) Y
B5 B10 B9 . . . 59.97(10) Y
B8 B10 B9 . . . 60.32(10) Y
B7 B10 B9 . . . 108.30(13) Y
B6 B10 H10 . . . 121.6 ?
B5 B10 H10 . . . 121.5 ?
B8 B10 H10 . . . 121.3 ?
B7 B10 H10 . . . 121.6 ?
B9 B10 H10 . . . 121.6 ?
O1 C1 FE1 . . . 179.10(18) Y
O2 C2 FE1 . . . 178.82(16) Y
O3 C3 FE1 . . . 176.01(16) Y
C5 C4 C9 . . . 118.67(15) Y
C5 C4 P1 . . . 118.74(13) Y
C9 C4 P1 . . . 122.43(13) Y
C6 C5 C4 . . . 120.83(17) Y
C6 C5 H5A . . . 119.6 ?
C4 C5 H5A . . . 119.6 ?
C5 C6 C7 . . . 119.71(18) Y
C5 C6 H6A . . . 120.1 ?
C7 C6 H6A . . . 120.1 ?
C8 C7 C6 . . . 120.14(17) Y
C8 C7 H7A . . . 119.9 ?
C6 C7 H7A . . . 119.9 ?
C7 C8 C9 . . . 120.43(18) Y
C7 C8 H8A . . . 119.8 ?
C9 C8 H8A . . . 119.8 ?
C8 C9 C4 . . . 120.17(17) Y
C8 C9 H9A . . . 119.9 ?
C4 C9 H9A . . . 119.9 ?
C15 C10 C11 . . . 118.20(15) Y
C15 C10 P1 . . . 119.35(12) Y
C11 C10 P1 . . . 121.46(12) Y
C12 C11 C10 . . . 121.04(16) Y
C12 C11 H11 . . . 119.5 ?
C10 C11 H11 . . . 119.5 ?
C13 C12 C11 . . . 120.13(16) Y
C13 C12 H12 . . . 119.9 ?
C11 C12 H12 . . . 119.9 ?
C12 C13 C14 . . . 119.50(17) Y
C12 C13 H13 . . . 120.3 ?
C14 C13 H13 . . . 120.3 ?
C13 C14 C15 . . . 120.81(17) Y
C13 C14 H14 . . . 119.6 ?
C15 C14 H14 . . . 119.6 ?
C14 C15 C10 . . . 120.30(16) Y
C14 C15 H15 . . . 119.8 ?
C10 C15 H15 . . . 119.8 ?
C17 C16 C21 . . . 118.65(14) Y
C17 C16 P2 . . . 118.20(12) Y
C21 C16 P2 . . . 123.09(12) Y
C16 C17 C18 . . . 120.81(15) Y
C16 C17 H17 . . . 119.6 ?
C18 C17 H17 . . . 119.6 ?
C19 C18 C17 . . . 119.68(16) Y
C19 C18 H18 . . . 120.2 ?
C17 C18 H18 . . . 120.2 ?
C20 C19 C18 . . . 120.11(16) Y
C20 C19 H19 . . . 119.9 ?
C18 C19 H19 . . . 119.9 ?
C21 C20 C19 . . . 120.33(16) Y
C21 C20 H20 . . . 119.8 ?
C19 C20 H20 . . . 119.8 ?
C20 C21 C16 . . . 120.40(15) Y
C20 C21 H21 . . . 119.8 ?
C16 C21 H21 . . . 119.8 ?
C23 C22 C27 . . . 118.02(15) Y
C23 C22 P2 . . . 121.18(12) Y
C27 C22 P2 . . . 120.38(12) Y
C24 C23 C22 . . . 121.04(16) Y
C24 C23 H23 . . . 119.5 ?
C22 C23 H23 . . . 119.5 ?
C25 C24 C23 . . . 120.33(16) Y
C25 C24 H24 . . . 119.8 ?
C23 C24 H24 . . . 119.8 ?
C26 C25 C24 . . . 119.35(16) Y
C26 C25 H25 . . . 120.3 ?
C24 C25 H25 . . . 120.3 ?
C25 C26 C27 . . . 120.49(16) Y
C25 C26 H26 . . . 119.8 ?
C27 C26 H26 . . . 119.8 ?
C26 C27 C22 . . . 120.69(16) Y
C26 C27 H27 . . . 119.7 ?
C22 C27 H27 . . . 119.7 ?
C29 C28 B2 . . . 110.69(11) Y
C29 C28 B3 . . . 110.78(11) Y
B2 C28 B3 . . . 62.38(10) Y
C29 C28 B4 . . . 60.48(9) Y
B2 C28 B4 . . . 113.87(12) Y
B3 C28 B4 . . . 62.9(1) Y
C29 C28 B1 . . . 60.74(9) Y
B2 C28 B1 . . . 62.71(10) Y
B3 C28 B1 . . . 113.98(12) Y
B4 C28 B1 . . . 112.78(12) Y
C29 C28 P1 . . . 112.45(9) Y
B2 C28 P1 . . . 124.52(10) Y
B3 C28 P1 . . . 126.97(11) Y
B4 C28 P1 . . . 117.0(1) Y
B1 C28 P1 . . . 113.19(10) Y
C28 C29 B5 . . . 110.02(12) Y
C28 C29 B6 . . . 109.77(11) Y
B5 C29 B6 . . . 62.51(10) Y
C28 C29 B4 . . . 60.30(9) Y
B5 C29 B4 . . . 62.48(10) Y
B6 C29 B4 . . . 113.36(12) Y
C28 C29 B1 . . . 60.34(9) Y
B5 C29 B1 . . . 113.68(12) Y
B6 C29 B1 . . . 62.4(1) Y
B4 C29 B1 . . . 112.29(12) Y
C28 C29 P2 . . . 111.88(9) Y
B5 C29 P2 . . . 127.89(11) Y
B6 C29 P2 . . . 125.94(11) Y
B4 C29 P2 . . . 116.56(10) Y
B1 C29 P2 . . . 113.31(10) Y

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 FE1 P1 C4 . . . . -19.9(2) Y
C1 FE1 P1 C4 . . . . 48.73(8) Y
C3 FE1 P1 C4 . . . . 159.31(8) Y
P2 FE1 P1 C4 . . . . -99.76(6) Y
C2 FE1 P1 C10 . . . . -142.36(19) Y
C1 FE1 P1 C10 . . . . -73.68(8) Y
C3 FE1 P1 C10 . . . . 36.90(8) Y
P2 FE1 P1 C10 . . . . 137.83(6) Y
C2 FE1 P1 C28 . . . . 97.74(19) Y
C1 FE1 P1 C28 . . . . 166.42(8) Y
C3 FE1 P1 C28 . . . . -83.00(8) Y
P2 FE1 P1 C28 . . . . 17.93(5) Y
C2 FE1 P2 C16 . . . . -60.16(8) Y
C1 FE1 P2 C16 . . . . 20.95(12) Y
C3 FE1 P2 C16 . . . . -159.13(8) Y
P1 FE1 P2 C16 . . . . 102.70(6) Y
C2 FE1 P2 C22 . . . . 61.08(8) Y
C1 FE1 P2 C22 . . . . 142.18(12) Y
C3 FE1 P2 C22 . . . . -37.89(8) Y
P1 FE1 P2 C22 . . . . -136.06(6) Y
C2 FE1 P2 C29 . . . . 179.39(7) Y
C1 FE1 P2 C29 . . . . -99.51(12) Y
C3 FE1 P2 C29 . . . . 80.41(8) Y
P1 FE1 P2 C29 . . . . -17.76(5) Y
C29 B1 B2 C28 . . . . 36.4(1) Y
B7 B1 B2 C28 . . . . 135.03(12) Y
B6 B1 B2 C28 . . . . 97.55(13) Y
C28 B1 B2 B3 . . . . -33.96(11) Y
C29 B1 B2 B3 . . . . 2.44(16) Y
B7 B1 B2 B3 . . . . 101.07(13) Y
B6 B1 B2 B3 . . . . 63.59(15) Y
C28 B1 B2 B8 . . . . -97.50(13) Y
C29 B1 B2 B8 . . . . -61.10(15) Y
B7 B1 B2 B8 . . . . 37.53(12) Y
B6 B1 B2 B8 . . . . 0.05(16) Y
C28 B1 B2 B7 . . . . -135.03(12) Y
C29 B1 B2 B7 . . . . -98.63(13) Y
B6 B1 B2 B7 . . . . -37.48(11) Y
B8 B2 B3 C28 . . . . 134.73(13) Y
B7 B2 B3 C28 . . . . 97.34(13) Y
B1 B2 B3 C28 . . . . 34.02(11) Y
C28 B2 B3 B8 . . . . -134.73(13) Y
B7 B2 B3 B8 . . . . -37.39(12) Y
B1 B2 B3 B8 . . . . -100.71(14) Y
C28 B2 B3 B9 . . . . -96.71(13) Y
B8 B2 B3 B9 . . . . 38.02(12) Y
B7 B2 B3 B9 . . . . 0.63(16) Y
B1 B2 B3 B9 . . . . -62.69(15) Y
C28 B2 B3 B4 . . . . -34.00(11) Y
B8 B2 B3 B4 . . . . 100.73(13) Y
B7 B2 B3 B4 . . . . 63.34(15) Y
B1 B2 B3 B4 . . . . 0.02(16) Y
B2 B3 B4 C28 . . . . 33.96(11) Y
B8 B3 B4 C28 . . . . 97.36(13) Y
B9 B3 B4 C28 . . . . 135.34(13) Y
C28 B3 B4 C29 . . . . -36.45(11) Y
B2 B3 B4 C29 . . . . -2.49(16) Y
B8 B3 B4 C29 . . . . 60.91(15) Y
B9 B3 B4 C29 . . . . 98.89(13) Y
C28 B3 B4 B9 . . . . -135.34(13) Y
B2 B3 B4 B9 . . . . -101.39(14) Y
B8 B3 B4 B9 . . . . -37.98(12) Y
C28 B3 B4 B5 . . . . -98.01(13) Y
B2 B3 B4 B5 . . . . -64.06(15) Y
B8 B3 B4 B5 . . . . -0.66(16) Y
B9 B3 B4 B5 . . . . 37.33(12) Y
C28 B4 B5 C29 . . . . 36.86(11) Y
B9 B4 B5 C29 . . . . 135.49(13) Y
B3 B4 B5 C29 . . . . 98.23(13) Y
C28 B4 B5 B10 . . . . -60.59(15) Y
C29 B4 B5 B10 . . . . -97.45(13) Y
B9 B4 B5 B10 . . . . 38.04(12) Y
B3 B4 B5 B10 . . . . 0.78(16) Y
C28 B4 B5 B9 . . . . -98.64(13) Y
C29 B4 B5 B9 . . . . -135.49(13) Y
B3 B4 B5 B9 . . . . -37.27(11) Y
C28 B4 B5 B6 . . . . 2.34(16) Y
C29 B4 B5 B6 . . . . -34.52(11) Y
B9 B4 B5 B6 . . . . 100.97(13) Y
B3 B4 B5 B6 . . . . 63.71(15) Y
B10 B5 B6 C29 . . . . 134.97(13) Y
B9 B5 B6 C29 . . . . 97.45(13) Y
B4 B5 B6 C29 . . . . 34.59(11) Y
C29 B5 B6 B10 . . . . -134.97(13) Y
B9 B5 B6 B10 . . . . -37.52(12) Y
B4 B5 B6 B10 . . . . -100.38(13) Y
C29 B5 B6 B7 . . . . -97.52(13) Y
B10 B5 B6 B7 . . . . 37.44(12) Y
B9 B5 B6 B7 . . . . -0.08(16) Y
B4 B5 B6 B7 . . . . -62.94(15) Y
C29 B5 B6 B1 . . . . -34.20(11) Y
B10 B5 B6 B1 . . . . 100.77(14) Y
B9 B5 B6 B1 . . . . 63.25(15) Y
B4 B5 B6 B1 . . . . 0.39(16) Y
C28 B1 B6 C29 . . . . -36.92(11) Y
B7 B1 B6 C29 . . . . -135.34(13) Y
B2 B1 B6 C29 . . . . -97.75(13) Y
C28 B1 B6 B10 . . . . 60.49(15) Y
C29 B1 B6 B10 . . . . 97.41(13) Y
B7 B1 B6 B10 . . . . -37.93(12) Y
B2 B1 B6 B10 . . . . -0.34(16) Y
C28 B1 B6 B7 . . . . 98.42(13) Y
C29 B1 B6 B7 . . . . 135.34(13) Y
B2 B1 B6 B7 . . . . 37.58(12) Y
C28 B1 B6 B5 . . . . -2.94(16) Y
C29 B1 B6 B5 . . . . 33.98(11) Y
B7 B1 B6 B5 . . . . -101.36(14) Y
B2 B1 B6 B5 . . . . -63.77(15) Y
C29 B6 B7 B1 . . . . 38.86(11) Y
B10 B6 B7 B1 . . . . 137.75(13) Y
B5 B6 B7 B1 . . . . 100.49(13) Y
C29 B6 B7 B2 . . . . 0.99(16) Y
B10 B6 B7 B2 . . . . 99.89(14) Y
B5 B6 B7 B2 . . . . 62.62(15) Y
B1 B6 B7 B2 . . . . -37.86(12) Y
C29 B6 B7 B10 . . . . -98.89(13) Y
B5 B6 B7 B10 . . . . -37.26(12) Y
B1 B6 B7 B10 . . . . -137.75(13) Y
C29 B6 B7 B8 . . . . -62.14(15) Y
B10 B6 B7 B8 . . . . 36.75(12) Y
B5 B6 B7 B8 . . . . -0.51(16) Y
B1 B6 B7 B8 . . . . -101.00(13) Y
C28 B1 B7 B6 . . . . -99.48(13) Y
C29 B1 B7 B6 . . . . -38.30(11) Y
B2 B1 B7 B6 . . . . -137.85(13) Y
C28 B1 B7 B2 . . . . 38.37(11) Y
C29 B1 B7 B2 . . . . 99.56(13) Y
B6 B1 B7 B2 . . . . 137.85(13) Y
C28 B1 B7 B10 . . . . -61.93(15) Y
C29 B1 B7 B10 . . . . -0.74(16) Y
B2 B1 B7 B10 . . . . -100.30(14) Y
B6 B1 B7 B10 . . . . 37.55(12) Y
C28 B1 B7 B8 . . . . 1.16(16) Y
C29 B1 B7 B8 . . . . 62.34(15) Y
B2 B1 B7 B8 . . . . -37.21(12) Y
B6 B1 B7 B8 . . . . 100.64(13) Y
C28 B2 B7 B6 . . . . -1.10(16) Y
B3 B2 B7 B6 . . . . -63.04(15) Y
B8 B2 B7 B6 . . . . -100.28(13) Y
B1 B2 B7 B6 . . . . 37.94(12) Y
C28 B2 B7 B1 . . . . -39.04(11) Y
B3 B2 B7 B1 . . . . -100.98(13) Y
B8 B2 B7 B1 . . . . -138.22(13) Y
C28 B2 B7 B10 . . . . 61.92(15) Y
B3 B2 B7 B10 . . . . -0.02(16) Y
B8 B2 B7 B10 . . . . -37.26(12) Y
B1 B2 B7 B10 . . . . 100.96(13) Y
C28 B2 B7 B8 . . . . 99.18(13) Y
B3 B2 B7 B8 . . . . 37.24(12) Y
B1 B2 B7 B8 . . . . 138.22(13) Y
C28 B3 B8 B2 . . . . -38.91(11) Y
B9 B3 B8 B2 . . . . -137.79(13) Y
B4 B3 B8 B2 . . . . -100.31(13) Y
C28 B3 B8 B10 . . . . 61.67(15) Y
B2 B3 B8 B10 . . . . 100.59(13) Y
B9 B3 B8 B10 . . . . -37.20(12) Y
B4 B3 B8 B10 . . . . 0.28(16) Y
C28 B3 B8 B7 . . . . -1.81(16) Y
B2 B3 B8 B7 . . . . 37.10(12) Y
B9 B3 B8 B7 . . . . -100.69(14) Y
B4 B3 B8 B7 . . . . -63.21(15) Y
C28 B3 B8 B9 . . . . 98.88(13) Y
B2 B3 B8 B9 . . . . 137.79(13) Y
B4 B3 B8 B9 . . . . 37.48(11) Y
C28 B2 B8 B3 . . . . 39.19(12) Y
B7 B2 B8 B3 . . . . 138.48(13) Y
B1 B2 B8 B3 . . . . 101.23(13) Y
C28 B2 B8 B10 . . . . -61.78(15) Y
B3 B2 B8 B10 . . . . -100.97(14) Y
B7 B2 B8 B10 . . . . 37.52(12) Y
B1 B2 B8 B10 . . . . 0.26(16) Y
C28 B2 B8 B7 . . . . -99.29(13) Y
B3 B2 B8 B7 . . . . -138.48(13) Y
B1 B2 B8 B7 . . . . -37.25(12) Y
C28 B2 B8 B9 . . . . 1.60(16) Y
B3 B2 B8 B9 . . . . -37.59(12) Y
B7 B2 B8 B9 . . . . 100.90(14) Y
B1 B2 B8 B9 . . . . 63.64(15) Y
B6 B7 B8 B3 . . . . 64.23(15) Y
B1 B7 B8 B3 . . . . 0.41(17) Y
B2 B7 B8 B3 . . . . -37.05(12) Y
B10 B7 B8 B3 . . . . 100.96(14) Y
B6 B7 B8 B2 . . . . 101.28(13) Y
B1 B7 B8 B2 . . . . 37.45(12) Y
B10 B7 B8 B2 . . . . 138.01(13) Y
B6 B7 B8 B10 . . . . -36.73(12) Y
B1 B7 B8 B10 . . . . -100.56(13) Y
B2 B7 B8 B10 . . . . -138.01(13) Y
B6 B7 B8 B9 . . . . 0.90(16) Y
B1 B7 B8 B9 . . . . -62.93(15) Y
B2 B7 B8 B9 . . . . -100.38(13) Y
B10 B7 B8 B9 . . . . 37.63(12) Y
C28 B4 B9 B5 . . . . 100.04(13) Y
C29 B4 B9 B5 . . . . 38.38(11) Y
B3 B4 B9 B5 . . . . 138.39(13) Y
C28 B4 B9 B3 . . . . -38.35(11) Y
C29 B4 B9 B3 . . . . -100.02(13) Y
B5 B4 B9 B3 . . . . -138.39(13) Y
C28 B4 B9 B10 . . . . 62.21(15) Y
C29 B4 B9 B10 . . . . 0.54(16) Y
B5 B4 B9 B10 . . . . -37.83(12) Y
B3 B4 B9 B10 . . . . 100.56(13) Y
C28 B4 B9 B8 . . . . -0.73(16) Y
C29 B4 B9 B8 . . . . -62.39(15) Y
B5 B4 B9 B8 . . . . -100.77(13) Y
B3 B4 B9 B8 . . . . 37.62(12) Y
C29 B5 B9 B4 . . . . -38.53(11) Y
B10 B5 B9 B4 . . . . -137.41(13) Y
B6 B5 B9 B4 . . . . -100.14(13) Y
C29 B5 B9 B3 . . . . -0.86(16) Y
B10 B5 B9 B3 . . . . -99.73(13) Y
B6 B5 B9 B3 . . . . -62.46(15) Y
B4 B5 B9 B3 . . . . 37.68(12) Y
C29 B5 B9 B10 . . . . 98.87(13) Y
B6 B5 B9 B10 . . . . 37.27(12) Y
B4 B5 B9 B10 . . . . 137.41(13) Y
C29 B5 B9 B8 . . . . 62.24(14) Y
B10 B5 B9 B8 . . . . -36.63(12) Y
B6 B5 B9 B8 . . . . 0.64(16) Y
B4 B5 B9 B8 . . . . 100.78(13) Y
C28 B3 B9 B4 . . . . 38.44(11) Y
B2 B3 B9 B4 . . . . 99.76(13) Y
B8 B3 B9 B4 . . . . 137.63(13) Y
C28 B3 B9 B5 . . . . 0.89(16) Y
B2 B3 B9 B5 . . . . 62.22(15) Y
B8 B3 B9 B5 . . . . 100.09(13) Y
B4 B3 B9 B5 . . . . -37.54(12) Y
C28 B3 B9 B10 . . . . -62.31(15) Y
B2 B3 B9 B10 . . . . -0.99(16) Y
B8 B3 B9 B10 . . . . 36.88(12) Y
B4 B3 B9 B10 . . . . -100.75(13) Y
C28 B3 B9 B8 . . . . -99.19(13) Y
B2 B3 B9 B8 . . . . -37.87(12) Y
B4 B3 B9 B8 . . . . -137.63(13) Y
B3 B8 B9 B4 . . . . -38.08(12) Y
B2 B8 B9 B4 . . . . -0.54(17) Y
B10 B8 B9 B4 . . . . 100.36(13) Y
B7 B8 B9 B4 . . . . 62.74(15) Y
B3 B8 B9 B5 . . . . -101.77(13) Y
B2 B8 B9 B5 . . . . -64.23(15) Y
B10 B8 B9 B5 . . . . 36.67(11) Y
B7 B8 B9 B5 . . . . -0.95(16) Y
B2 B8 B9 B3 . . . . 37.54(12) Y
B10 B8 B9 B3 . . . . 138.45(13) Y
B7 B8 B9 B3 . . . . 100.82(13) Y
B3 B8 B9 B10 . . . . -138.45(13) Y
B2 B8 B9 B10 . . . . -100.90(14) Y
B7 B8 B9 B10 . . . . -37.62(12) Y
C29 B6 B10 B5 . . . . -38.80(11) Y
B7 B6 B10 B5 . . . . -138.47(13) Y
B1 B6 B10 B5 . . . . -100.82(13) Y
C29 B6 B10 B8 . . . . 62.53(15) Y
B7 B6 B10 B8 . . . . -37.15(12) Y
B5 B6 B10 B8 . . . . 101.32(14) Y
B1 B6 B10 B8 . . . . 0.51(16) Y
C29 B6 B10 B7 . . . . 99.67(13) Y
B5 B6 B10 B7 . . . . 138.47(13) Y
B1 B6 B10 B7 . . . . 37.66(12) Y
C29 B6 B10 B9 . . . . -1.37(16) Y
B7 B6 B10 B9 . . . . -101.05(14) Y
B5 B6 B10 B9 . . . . 37.42(12) Y
B1 B6 B10 B9 . . . . -63.39(15) Y
C29 B5 B10 B6 . . . . 38.82(11) Y
B9 B5 B10 B6 . . . . 138.17(13) Y
B4 B5 B10 B6 . . . . 100.46(13) Y
C29 B5 B10 B8 . . . . -62.25(15) Y
B9 B5 B10 B8 . . . . 37.10(12) Y
B6 B5 B10 B8 . . . . -101.07(13) Y
B4 B5 B10 B8 . . . . -0.61(16) Y
C29 B5 B10 B7 . . . . 1.64(16) Y
B9 B5 B10 B7 . . . . 100.99(14) Y
B6 B5 B10 B7 . . . . -37.18(12) Y
B4 B5 B10 B7 . . . . 63.28(15) Y
C29 B5 B10 B9 . . . . -99.35(13) Y
B6 B5 B10 B9 . . . . -138.17(13) Y
B4 B5 B10 B9 . . . . -37.71(11) Y
B3 B8 B10 B6 . . . . -63.73(16) Y
B2 B8 B10 B6 . . . . -0.48(17) Y
B7 B8 B10 B6 . . . . 37.00(12) Y
B9 B8 B10 B6 . . . . -100.88(13) Y
B3 B8 B10 B5 . . . . 0.20(16) Y
B2 B8 B10 B5 . . . . 63.46(15) Y
B7 B8 B10 B5 . . . . 100.94(13) Y
B9 B8 B10 B5 . . . . -36.95(12) Y
B3 B8 B10 B7 . . . . -100.73(13) Y
B2 B8 B10 B7 . . . . -37.48(12) Y
B9 B8 B10 B7 . . . . -137.89(13) Y
B3 B8 B10 B9 . . . . 37.15(12) Y
B2 B8 B10 B9 . . . . 100.41(13) Y
B7 B8 B10 B9 . . . . 137.89(13) Y
B1 B7 B10 B6 . . . . -37.89(12) Y
B2 B7 B10 B6 . . . . -101.45(13) Y
B8 B7 B10 B6 . . . . -138.71(13) Y
B6 B7 B10 B5 . . . . 37.33(12) Y
B1 B7 B10 B5 . . . . -0.56(17) Y
B2 B7 B10 B5 . . . . -64.11(16) Y
B8 B7 B10 B5 . . . . -101.37(14) Y
B6 B7 B10 B8 . . . . 138.71(13) Y
B1 B7 B10 B8 . . . . 100.81(14) Y
B2 B7 B10 B8 . . . . 37.26(12) Y
B6 B7 B10 B9 . . . . 100.86(13) Y
B1 B7 B10 B9 . . . . 62.96(16) Y
B2 B7 B10 B9 . . . . -0.59(16) Y
B8 B7 B10 B9 . . . . -37.85(12) Y
B4 B9 B10 B6 . . . . 0.52(16) Y
B5 B9 B10 B6 . . . . -37.56(12) Y
B3 B9 B10 B6 . . . . 64.43(15) Y
B8 B9 B10 B6 . . . . 101.27(13) Y
B4 B9 B10 B5 . . . . 38.08(12) Y
B3 B9 B10 B5 . . . . 101.99(13) Y
B8 B9 B10 B5 . . . . 138.83(13) Y
B4 B9 B10 B8 . . . . -100.75(13) Y
B5 B9 B10 B8 . . . . -138.83(13) Y
B3 B9 B10 B8 . . . . -36.85(12) Y
B4 B9 B10 B7 . . . . -62.93(15) Y
B5 B9 B10 B7 . . . . -101.01(13) Y
B3 B9 B10 B7 . . . . 0.98(16) Y
B8 B9 B10 B7 . . . . 37.82(12) Y
C2 FE1 C1 O1 . . . . -123(12) Y
C3 FE1 C1 O1 . . . . -24(12) Y
P1 FE1 C1 O1 . . . . 73(12) Y
P2 FE1 C1 O1 . . . . 156(12) Y
C1 FE1 C2 O2 . . . . 33(10) Y
C3 FE1 C2 O2 . . . . -79(10) Y
P1 FE1 C2 O2 . . . . 101(10) Y
P2 FE1 C2 O2 . . . . -179(10) Y
C2 FE1 C3 O3 . . . . -2(2) Y
C1 FE1 C3 O3 . . . . -94(2) Y
P1 FE1 C3 O3 . . . . 178(10) Y
P2 FE1 C3 O3 . . . . 86(2) Y
C10 P1 C4 C5 . . . . 144.94(13) Y
C28 P1 C4 C5 . . . . -103.75(13) Y
FE1 P1 C4 C5 . . . . 18.42(15) Y
C10 P1 C4 C9 . . . . -39.59(15) Y
C28 P1 C4 C9 . . . . 71.72(15) Y
FE1 P1 C4 C9 . . . . -166.12(11) Y
C9 C4 C5 C6 . . . . -1.5(2) Y
P1 C4 C5 C6 . . . . 174.13(13) Y
C4 C5 C6 C7 . . . . 0.0(3) Y
C5 C6 C7 C8 . . . . 1.9(3) Y
C6 C7 C8 C9 . . . . -2.2(3) Y
C7 C8 C9 C4 . . . . 0.6(3) Y
C5 C4 C9 C8 . . . . 1.2(2) Y
P1 C4 C9 C8 . . . . -174.25(13) Y
C4 P1 C10 C15 . . . . -33.03(15) Y
C28 P1 C10 C15 . . . . -139.94(13) Y
FE1 P1 C10 C15 . . . . 98.37(13) Y
C4 P1 C10 C11 . . . . 158.56(13) Y
C28 P1 C10 C11 . . . . 51.65(15) Y
FE1 P1 C10 C11 . . . . -70.03(14) Y
C15 C10 C11 C12 . . . . 1.5(2) Y
P1 C10 C11 C12 . . . . 170.03(13) Y
C10 C11 C12 C13 . . . . -0.4(2) Y
C11 C12 C13 C14 . . . . -0.1(3) Y
C12 C13 C14 C15 . . . . -0.6(3) Y
C13 C14 C15 C10 . . . . 1.7(3) Y
C11 C10 C15 C14 . . . . -2.1(2) Y
P1 C10 C15 C14 . . . . -170.88(14) Y
C22 P2 C16 C17 . . . . -132.69(13) Y
C29 P2 C16 C17 . . . . 117.65(13) Y
FE1 P2 C16 C17 . . . . -6.01(15) Y
C22 P2 C16 C21 . . . . 44.60(15) Y
C29 P2 C16 C21 . . . . -65.07(15) Y
FE1 P2 C16 C21 . . . . 171.27(11) Y
C21 C16 C17 C18 . . . . 1.2(2) Y
P2 C16 C17 C18 . . . . 178.59(12) Y
C16 C17 C18 C19 . . . . -0.4(2) Y
C17 C18 C19 C20 . . . . -0.7(3) Y
C18 C19 C20 C21 . . . . 1.1(3) Y
C19 C20 C21 C16 . . . . -0.3(3) Y
C17 C16 C21 C20 . . . . -0.8(2) Y
P2 C16 C21 C20 . . . . -178.09(13) Y
C16 P2 C22 C23 . . . . -160.09(13) Y
C29 P2 C22 C23 . . . . -51.63(15) Y
FE1 P2 C22 C23 . . . . 69.47(14) Y
C16 P2 C22 C27 . . . . 27.54(15) Y
C29 P2 C22 C27 . . . . 136.01(13) Y
FE1 P2 C22 C27 . . . . -102.89(13) Y
C27 C22 C23 C24 . . . . -3.4(2) Y
P2 C22 C23 C24 . . . . -175.98(13) Y
C22 C23 C24 C25 . . . . 1.5(3) Y
C23 C24 C25 C26 . . . . 0.9(3) Y
C24 C25 C26 C27 . . . . -1.3(3) Y
C25 C26 C27 C22 . . . . -0.7(3) Y
C23 C22 C27 C26 . . . . 3.0(2) Y
P2 C22 C27 C26 . . . . 175.63(13) Y
B3 B2 C28 C29 . . . . 103.32(13) Y
B8 B2 C28 C29 . . . . 63.66(15) Y
B7 B2 C28 C29 . . . . 0.80(15) Y
B1 B2 C28 C29 . . . . -38.50(11) Y
B8 B2 C28 B3 . . . . -39.66(12) Y
B7 B2 C28 B3 . . . . -102.52(13) Y
B1 B2 C28 B3 . . . . -141.82(13) Y
B3 B2 C28 B4 . . . . 37.45(12) Y
B8 B2 C28 B4 . . . . -2.21(17) Y
B7 B2 C28 B4 . . . . -65.07(15) Y
B1 B2 C28 B4 . . . . -104.37(13) Y
B3 B2 C28 B1 . . . . 141.82(13) Y
B8 B2 C28 B1 . . . . 102.16(13) Y
B7 B2 C28 B1 . . . . 39.30(11) Y
B3 B2 C28 P1 . . . . -117.64(14) Y
B8 B2 C28 P1 . . . . -157.30(11) Y
B7 B2 C28 P1 . . . . 139.84(11) Y
B1 B2 C28 P1 . . . . 100.54(13) Y
B2 B3 C28 C29 . . . . -103.17(13) Y
B8 B3 C28 C29 . . . . -63.50(14) Y
B9 B3 C28 C29 . . . . -0.60(15) Y
B4 B3 C28 C29 . . . . 38.17(11) Y
B8 B3 C28 B2 . . . . 39.68(12) Y
B9 B3 C28 B2 . . . . 102.57(13) Y
B4 B3 C28 B2 . . . . 141.34(13) Y
B2 B3 C28 B4 . . . . -141.34(13) Y
B8 B3 C28 B4 . . . . -101.67(13) Y
B9 B3 C28 B4 . . . . -38.77(11) Y
B2 B3 C28 B1 . . . . -36.96(12) Y
B8 B3 C28 B1 . . . . 2.72(16) Y
B9 B3 C28 B1 . . . . 65.62(15) Y
B4 B3 C28 B1 . . . . 104.38(13) Y
B2 B3 C28 P1 . . . . 114.00(14) Y
B8 B3 C28 P1 . . . . 153.68(11) Y
B9 B3 C28 P1 . . . . -143.43(11) Y
B4 B3 C28 P1 . . . . -104.66(13) Y
B9 B4 C28 C29 . . . . -99.27(13) Y
B5 B4 C28 C29 . . . . -36.56(11) Y
B3 B4 C28 C29 . . . . -138.39(12) Y
C29 B4 C28 B2 . . . . 101.15(13) Y
B9 B4 C28 B2 . . . . 1.87(17) Y
B5 B4 C28 B2 . . . . 64.59(15) Y
B3 B4 C28 B2 . . . . -37.25(12) Y
C29 B4 C28 B3 . . . . 138.39(12) Y
B9 B4 C28 B3 . . . . 39.12(12) Y
B5 B4 C28 B3 . . . . 101.84(13) Y
C29 B4 C28 B1 . . . . 32.12(11) Y
B9 B4 C28 B1 . . . . -67.15(15) Y
B5 B4 C28 B1 . . . . -4.44(16) Y
B3 B4 C28 B1 . . . . -106.27(13) Y
C29 B4 C28 P1 . . . . -101.77(11) Y
B9 B4 C28 P1 . . . . 158.95(10) Y
B5 B4 C28 P1 . . . . -138.33(11) Y
B3 B4 C28 P1 . . . . 119.83(12) Y
B7 B1 C28 C29 . . . . 98.83(12) Y
B2 B1 C28 C29 . . . . 138.12(12) Y
B6 B1 C28 C29 . . . . 36.68(11) Y
C29 B1 C28 B2 . . . . -138.12(12) Y
B7 B1 C28 B2 . . . . -39.29(11) Y
B6 B1 C28 B2 . . . . -101.45(13) Y
C29 B1 C28 B3 . . . . -101.30(13) Y
B7 B1 C28 B3 . . . . -2.47(16) Y
B2 B1 C28 B3 . . . . 36.83(12) Y
B6 B1 C28 B3 . . . . -64.62(15) Y
C29 B1 C28 B4 . . . . -32.03(11) Y
B7 B1 C28 B4 . . . . 66.80(15) Y
B2 B1 C28 B4 . . . . 106.10(13) Y
B6 B1 C28 B4 . . . . 4.65(16) Y
C29 B1 C28 P1 . . . . 103.66(11) Y
B7 B1 C28 P1 . . . . -157.51(10) Y
B2 B1 C28 P1 . . . . -118.21(12) Y
B6 B1 C28 P1 . . . . 140.34(10) Y
C4 P1 C28 C29 . . . . 115.05(10) Y
C10 P1 C28 C29 . . . . -136.51(10) Y
FE1 P1 C28 C29 . . . . -13.68(11) Y
C4 P1 C28 B2 . . . . -23.38(14) Y
C10 P1 C28 B2 . . . . 85.06(13) Y
FE1 P1 C28 B2 . . . . -152.11(11) Y
C4 P1 C28 B3 . . . . -102.63(13) Y
C10 P1 C28 B3 . . . . 5.81(15) Y
FE1 P1 C28 B3 . . . . 128.64(12) Y
C4 P1 C28 B4 . . . . -177.77(11) Y
C10 P1 C28 B4 . . . . -69.33(12) Y
FE1 P1 C28 B4 . . . . 53.50(11) Y
C4 P1 C28 B1 . . . . 48.52(12) Y
C10 P1 C28 B1 . . . . 156.96(10) Y
FE1 P1 C28 B1 . . . . -80.21(10) Y
B2 C28 C29 B5 . . . . -67.17(14) Y
B3 C28 C29 B5 . . . . 0.07(16) Y
B4 C28 C29 B5 . . . . 39.29(12) Y
B1 C28 C29 B5 . . . . -106.53(13) Y
P1 C28 C29 B5 . . . . 148.58(10) Y
B2 C28 C29 B6 . . . . -0.19(15) Y
B3 C28 C29 B6 . . . . 67.05(14) Y
B4 C28 C29 B6 . . . . 106.27(13) Y
B1 C28 C29 B6 . . . . -39.55(11) Y
P1 C28 C29 B6 . . . . -144.44(10) Y
B2 C28 C29 B4 . . . . -106.46(13) Y
B3 C28 C29 B4 . . . . -39.21(12) Y
B1 C28 C29 B4 . . . . -145.81(12) Y
P1 C28 C29 B4 . . . . 109.30(11) Y
B2 C28 C29 B1 . . . . 39.35(12) Y
B3 C28 C29 B1 . . . . 106.60(13) Y
B4 C28 C29 B1 . . . . 145.81(12) Y
P1 C28 C29 B1 . . . . -104.89(11) Y
B2 C28 C29 P2 . . . . 144.54(10) Y
B3 C28 C29 P2 . . . . -148.22(10) Y
B4 C28 C29 P2 . . . . -109.00(11) Y
B1 C28 C29 P2 . . . . 105.19(11) Y
P1 C28 C29 P2 . . . . 0.30(13) Y
B10 B5 C29 C28 . . . . 63.23(14) Y
B9 B5 C29 C28 . . . . 0.49(15) Y
B6 B5 C29 C28 . . . . 102.49(13) Y
B4 B5 C29 C28 . . . . -38.33(11) Y
B10 B5 C29 B6 . . . . -39.26(12) Y
B9 B5 C29 B6 . . . . -102.00(13) Y
B4 B5 C29 B6 . . . . -140.82(13) Y
B10 B5 C29 B4 . . . . 101.56(13) Y
B9 B5 C29 B4 . . . . 38.82(11) Y
B6 B5 C29 B4 . . . . 140.82(13) Y
B10 B5 C29 B1 . . . . -2.24(16) Y
B9 B5 C29 B1 . . . . -64.98(15) Y
B6 B5 C29 B1 . . . . 37.02(12) Y
B4 B5 C29 B1 . . . . -103.79(13) Y
B10 B5 C29 P2 . . . . -154.95(11) Y
B9 B5 C29 P2 . . . . 142.32(12) Y
B6 B5 C29 P2 . . . . -115.68(14) Y
B4 B5 C29 P2 . . . . 103.50(14) Y
B10 B6 C29 C28 . . . . -63.46(14) Y
B7 B6 C29 C28 . . . . -0.51(15) Y
B5 B6 C29 C28 . . . . -102.89(13) Y
B1 B6 C29 C28 . . . . 38.63(11) Y
B10 B6 C29 B5 . . . . 39.43(12) Y
B7 B6 C29 B5 . . . . 102.38(13) Y
B1 B6 C29 B5 . . . . 141.52(13) Y
B10 B6 C29 B4 . . . . 1.82(16) Y
B7 B6 C29 B4 . . . . 64.77(15) Y
B5 B6 C29 B4 . . . . -37.62(12) Y
B1 B6 C29 B4 . . . . 103.90(13) Y
B10 B6 C29 B1 . . . . -102.09(13) Y
B7 B6 C29 B1 . . . . -39.14(11) Y
B5 B6 C29 B1 . . . . -141.52(13) Y
B10 B6 C29 P2 . . . . 157.98(11) Y
B7 B6 C29 P2 . . . . -139.07(12) Y
B5 B6 C29 P2 . . . . 118.55(14) Y
B1 B6 C29 P2 . . . . -99.93(13) Y
B9 B4 C29 C28 . . . . 98.74(12) Y
B5 B4 C29 C28 . . . . 137.87(12) Y
B3 B4 C29 C28 . . . . 36.09(11) Y
C28 B4 C29 B5 . . . . -137.87(12) Y
B9 B4 C29 B5 . . . . -39.13(12) Y
B3 B4 C29 B5 . . . . -101.78(13) Y
C28 B4 C29 B6 . . . . -100.24(13) Y
B9 B4 C29 B6 . . . . -1.50(16) Y
B5 B4 C29 B6 . . . . 37.63(12) Y
B3 B4 C29 B6 . . . . -64.15(15) Y
C28 B4 C29 B1 . . . . -31.85(11) Y
B9 B4 C29 B1 . . . . 66.88(15) Y
B5 B4 C29 B1 . . . . 106.02(13) Y
B3 B4 C29 B1 . . . . 4.24(16) Y
C28 B4 C29 P2 . . . . 101.22(11) Y
B9 B4 C29 P2 . . . . -160.04(10) Y
B5 B4 C29 P2 . . . . -120.91(12) Y
B3 B4 C29 P2 . . . . 137.31(11) Y
B7 B1 C29 C28 . . . . -98.49(13) Y
B2 B1 C29 C28 . . . . -36.04(10) Y
B6 B1 C29 C28 . . . . -137.46(12) Y
C28 B1 C29 B5 . . . . 100.39(13) Y
B7 B1 C29 B5 . . . . 1.90(16) Y
B2 B1 C29 B5 . . . . 64.36(15) Y
B6 B1 C29 B5 . . . . -37.07(12) Y
C28 B1 C29 B6 . . . . 137.46(12) Y
B7 B1 C29 B6 . . . . 38.97(12) Y
B2 B1 C29 B6 . . . . 101.43(13) Y
C28 B1 C29 B4 . . . . 31.83(11) Y
B7 B1 C29 B4 . . . . -66.66(15) Y
B2 B1 C29 B4 . . . . -4.20(16) Y
B6 B1 C29 B4 . . . . -105.63(13) Y
C28 B1 C29 P2 . . . . -102.81(11) Y
B7 B1 C29 P2 . . . . 158.69(10) Y
B2 B1 C29 P2 . . . . -138.85(10) Y
B6 B1 C29 P2 . . . . 119.73(12) Y
C16 P2 C29 C28 . . . . -116.27(10) Y
C22 P2 C29 C28 . . . . 136.35(10) Y
FE1 P2 C29 C28 . . . . 13.18(10) Y
C16 P2 C29 B5 . . . . 102.47(13) Y
C22 P2 C29 B5 . . . . -4.90(14) Y
FE1 P2 C29 B5 . . . . -128.08(12) Y
C16 P2 C29 B6 . . . . 21.57(14) Y
C22 P2 C29 B6 . . . . -85.80(13) Y
FE1 P2 C29 B6 . . . . 151.03(11) Y
C16 P2 C29 B4 . . . . 177.07(11) Y
C22 P2 C29 B4 . . . . 69.70(12) Y
FE1 P2 C29 B4 . . . . -53.48(11) Y
C16 P2 C29 B1 . . . . -50.32(12) Y
C22 P2 C29 B1 . . . . -157.7(1) Y
FE1 P2 C29 B1 . . . . 79.13(10) Y



_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        31.18
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.080

_vrf_PLAT029_smp25               
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.97
RESPONSE:
Due to geometrical constraints of the instrument and the use of Mo
radiation, we obtain consistently a data completeness lower than 100%
in dependence of the crystal system and the orientation of the mounted crystal,
even with appropriate data collection routines. Typical values for data
completeness range from 83-92% for triclinic, 85-97% for monoclinic and 85-98%
for all other crystal systems.
Besides, the compound does not exhibit diffraction at high angles.
The data collection strategy was optimized to provide the best data
set possible.
;




data_smp051
_database_code_depnum_ccdc_archive 'CCDC 839635'
#TrackingRef 'Final_smp05.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33.35 H36.70 B10 Cl0.70 Fe2 O4 P2 S2'
_chemical_formula_weight         872.20
_chemical_compound_source        'Synthesized by the authors. See text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_hall  '-P 2ybc'

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                   18.7877(16)
_cell_length_b                   9.4348(8)
_cell_length_c                   22.2555(19)
_cell_angle_alpha                90
_cell_angle_beta                 101.270(2)
_cell_angle_gamma                90
_cell_volume                     3868.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    4475
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      22.53

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1779
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_Type   multi-scan
_exptl_absorpt_correction_T_min  0.7762
_exptl_absorpt_correction_T_max  0.9023
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
X-ray crystallographic data were collected from a single crystal
sample, which was mounted on a loop fiber. The crystal-to-detector distance
was 5.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 10.0 degree
scan in 33 frames over three different parts of the reciprocal space
(99 frames total).
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'X-ray Sealed tube'
_diffrn_radiation_monochromator  Graphite
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            75428
_diffrn_reflns_av_R_equivalents  0.106
_diffrn_reflns_av_sigmaI/netI    0.1462
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         30.51
_reflns_number_total             11725
_reflns_number_gt                5713
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'APEX2 (Bruker AXS, 1)'
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, )'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, )'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0308P)^2^] where P=(Fo^2^+2Fc^2^)/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_number_reflns         11725
_refine_ls_number_parameters     511
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.0955
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   0.794
_refine_ls_restrained_S_all      0.794
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.39764(2) -0.01295(5) 0.359556(19) 0.02836(12) Uani 1 1 d . . .
Fe2 Fe 0.31758(2) 0.17924(4) 0.301281(18) 0.02080(10) Uani 1 1 d . . .
O1 O 0.48689(13) -0.2688(2) 0.36057(11) 0.0507(7) Uani 1 1 d . . .
O2 O 0.31949(14) -0.1184(2) 0.45166(10) 0.0525(7) Uani 1 1 d . . .
O3 O 0.49513(13) 0.1713(3) 0.44446(11) 0.0597(8) Uani 1 1 d . . .
O4 O 0.40807(11) 0.4268(2) 0.33829(9) 0.0355(5) Uani 1 1 d . . .
P1 P 0.24322(4) 0.24838(8) 0.36248(3) 0.01875(16) Uani 1 1 d . . .
P2 P 0.24756(4) 0.26074(8) 0.21861(3) 0.01935(17) Uani 1 1 d . . .
S1 S 0.29254(4) -0.05634(8) 0.29403(3) 0.02551(18) Uani 1 1 d . . .
S2 S 0.42476(4) 0.11067(8) 0.27936(4) 0.02799(18) Uani 1 1 d . . .
C1 C 0.45207(17) -0.1698(4) 0.35937(14) 0.0351(8) Uani 1 1 d . . .
C2 C 0.35101(19) -0.0731(3) 0.41672(15) 0.0371(8) Uani 1 1 d . . .
C3 C 0.45744(18) 0.0992(4) 0.41143(16) 0.0401(9) Uani 1 1 d . . .
C4 C 0.36886(15) 0.3329(3) 0.32393(13) 0.0258(7) Uani 1 1 d . . .
C5 C 0.18136(14) 0.1412(3) 0.39860(12) 0.0200(6) Uani 1 1 d . . .
C6 C 0.15582(15) 0.1909(3) 0.44930(12) 0.0250(7) Uani 1 1 d . . .
H6 H 0.1721 0.2798 0.4667 0.030 Uiso 1 1 calc R . .
C7 C 0.10685(16) 0.1120(3) 0.47468(13) 0.0320(8) Uani 1 1 d . . .
H7 H 0.0891 0.1477 0.5089 0.038 Uiso 1 1 calc R . .
C8 C 0.08364(16) -0.0196(3) 0.44997(14) 0.0345(8) Uani 1 1 d . . .
H8 H 0.0509 -0.0751 0.4677 0.041 Uiso 1 1 calc R . .
C9 C 0.10850(16) -0.0685(3) 0.39964(14) 0.0333(8) Uani 1 1 d . . .
H9 H 0.0920 -0.1574 0.3822 0.040 Uiso 1 1 calc R . .
C10 C 0.15725(15) 0.0102(3) 0.37399(13) 0.0266(7) Uani 1 1 d . . .
H10 H 0.1743 -0.0255 0.3395 0.032 Uiso 1 1 calc R . .
C11 C 0.29443(14) 0.3420(3) 0.43001(12) 0.0204(6) Uani 1 1 d . . .
C12 C 0.31830(15) 0.4823(3) 0.43138(13) 0.0255(7) Uani 1 1 d . . .
H12 H 0.3006 0.5431 0.3978 0.031 Uiso 1 1 calc R . .
C13 C 0.36798(16) 0.5342(3) 0.48177(14) 0.0313(7) Uani 1 1 d . . .
H13 H 0.3832 0.6303 0.4823 0.038 Uiso 1 1 calc R . .
C14 C 0.39476(17) 0.4473(3) 0.53028(13) 0.0338(8) Uani 1 1 d . . .
H14 H 0.4293 0.4824 0.5640 0.041 Uiso 1 1 calc R . .
C15 C 0.37128(16) 0.3086(3) 0.52997(13) 0.0295(7) Uani 1 1 d . . .
H15 H 0.3892 0.2486 0.5638 0.035 Uiso 1 1 calc R . .
C16 C 0.32176(15) 0.2566(3) 0.48063(12) 0.0247(7) Uani 1 1 d . . .
H16 H 0.3060 0.1610 0.4811 0.030 Uiso 1 1 calc R . .
C17 C 0.20042(15) 0.1294(3) 0.16322(12) 0.0214(6) Uani 1 1 d . . .
C18 C 0.15013(16) 0.0337(3) 0.17804(13) 0.0292(7) Uani 1 1 d . . .
H18 H 0.1325 0.0458 0.2149 0.035 Uiso 1 1 calc R . .
C19 C 0.12564(17) -0.0786(3) 0.13978(15) 0.0401(9) Uani 1 1 d . . .
H19 H 0.0900 -0.1408 0.1498 0.048 Uiso 1 1 calc R . .
C20 C 0.1526(2) -0.1016(4) 0.08664(16) 0.0474(10) Uani 1 1 d . . .
H20 H 0.1359 -0.1795 0.0607 0.057 Uiso 1 1 calc R . .
C21 C 0.2032(2) -0.0108(4) 0.07231(14) 0.0442(9) Uani 1 1 d . . .
H21 H 0.2226 -0.0265 0.0365 0.053 Uiso 1 1 calc R . .
C22 C 0.22662(17) 0.1044(3) 0.10983(13) 0.0343(8) Uani 1 1 d . . .
H22 H 0.2613 0.1676 0.0988 0.041 Uiso 1 1 calc R . .
C23 C 0.28431(14) 0.3817(3) 0.16781(12) 0.0202(6) Uani 1 1 d . . .
C24 C 0.24177(16) 0.4326(3) 0.11370(12) 0.0248(7) Uani 1 1 d . . .
H24 H 0.1929 0.4014 0.1020 0.030 Uiso 1 1 calc R . .
C25 C 0.26908(16) 0.5272(3) 0.07675(13) 0.0272(7) Uani 1 1 d . . .
H25 H 0.2394 0.5605 0.0400 0.033 Uiso 1 1 calc R . .
C26 C 0.33997(17) 0.5731(3) 0.09367(14) 0.0321(8) Uani 1 1 d . . .
H26 H 0.3589 0.6398 0.0690 0.039 Uiso 1 1 calc R . .
C27 C 0.38282(17) 0.5224(3) 0.14597(14) 0.0332(8) Uani 1 1 d . . .
H27 H 0.4317 0.5534 0.1572 0.040 Uiso 1 1 calc R . .
C28 C 0.35564(15) 0.4259(3) 0.18296(13) 0.0265(7) Uani 1 1 d . . .
H28 H 0.3863 0.3902 0.2188 0.032 Uiso 1 1 calc R . .
C29 C 0.17554(14) 0.3792(3) 0.31865(12) 0.0190(6) Uani 1 1 d . . .
C30 C 0.17474(14) 0.3789(3) 0.24105(12) 0.0187(6) Uani 1 1 d . . .
C31 C 0.31007(16) -0.1467(3) 0.22545(13) 0.0296(7) Uani 1 1 d . . .
H31A H 0.2986 -0.2484 0.2291 0.035 Uiso 1 1 calc R . .
H31B H 0.2754 -0.1091 0.1897 0.035 Uiso 1 1 calc R . .
C32 C 0.38413(19) -0.1371(4) 0.21142(16) 0.0551(11) Uani 1 1 d . . .
H32A H 0.4168 -0.1957 0.2419 0.066 Uiso 1 1 calc R . .
H32B H 0.3825 -0.1812 0.1708 0.066 Uiso 1 1 calc R . .
C33 C 0.41746(17) 0.0022(3) 0.21050(14) 0.0381(8) Uani 1 1 d . . .
H33A H 0.3893 0.0562 0.1757 0.046 Uiso 1 1 calc R . .
H33B H 0.4669 -0.0111 0.2022 0.046 Uiso 1 1 calc R . .
B1 B 0.10534(16) 0.2973(4) 0.26894(14) 0.0213(7) Uani 1 1 d . . .
H1 H 0.0967 0.1798 0.2682 0.026 Uiso 1 1 calc R . .
B2 B 0.08849(16) 0.4028(3) 0.20062(15) 0.0219(7) Uani 1 1 d . . .
H2 H 0.0680 0.3552 0.1544 0.026 Uiso 1 1 calc R . .
B3 B 0.15186(17) 0.5451(3) 0.21160(15) 0.0224(7) Uani 1 1 d . . .
H3 H 0.1727 0.5928 0.1723 0.027 Uiso 1 1 calc R . .
B4 B 0.20870(18) 0.5233(3) 0.28514(14) 0.0204(7) Uani 1 1 d . . .
H4 H 0.2675 0.5533 0.2944 0.025 Uiso 1 1 calc R . .
B5 B 0.15250(17) 0.5436(3) 0.34147(15) 0.0215(7) Uani 1 1 d . . .
H5 H 0.1738 0.5892 0.3880 0.026 Uiso 1 1 calc R . .
B6 B 0.08807(16) 0.4042(3) 0.33060(15) 0.0224(7) Uani 1 1 d . . .
H6A H 0.0668 0.3579 0.3700 0.027 Uiso 1 1 calc R . .
B7 B 0.03261(17) 0.4222(3) 0.25604(15) 0.0221(7) Uani 1 1 d . . .
H7A H -0.0255 0.3876 0.2460 0.027 Uiso 1 1 calc R . .
B8 B 0.06194(17) 0.5738(3) 0.22170(15) 0.0224(7) Uani 1 1 d . . .
H8A H 0.0229 0.6408 0.1891 0.027 Uiso 1 1 calc R . .
B9 B 0.13732(17) 0.6497(4) 0.27408(15) 0.0227(7) Uani 1 1 d . . .
H9A H 0.1488 0.7663 0.2763 0.027 Uiso 1 1 calc R . .
B10 B 0.06186(17) 0.5741(3) 0.30097(15) 0.0232(7) Uani 1 1 d . . .
H10A H 0.0228 0.6412 0.3206 0.028 Uiso 1 1 calc R . .
Cl1 Cl 0.0147(7) -0.1050(12) -0.0438(3) 0.078(3) Uani 0.35 1 d PD . .
Cl2 Cl -0.0030(6) 0.1248(11) 0.0369(4) 0.082(3) Uani 0.35 1 d PD . .
C100 C -0.0206(5) -0.0473(11) 0.0165(4) 0.037(2) Uani 0.35 1 d PD . .
H100 H 0.000(3) -0.108(4) 0.0506(13) 0.045 Uiso 0.35 1 d PD . .
H101 H -0.0731(12) -0.056(5) 0.007(3) 0.045 Uiso 0.35 1 d PD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0298(3) 0.0275(3) 0.0267(2) 0.0008(2) 0.0029(2) 0.0071(2)
Fe2 0.0203(2) 0.0206(2) 0.0219(2) -0.00030(18) 0.00492(17) 0.00100(19)
O1 0.0519(16) 0.0340(15) 0.0598(17) -0.0048(13) -0.0045(13) 0.0211(13)
O2 0.0785(19) 0.0443(16) 0.0398(15) 0.0114(12) 0.0243(14) 0.0141(14)
O3 0.0422(16) 0.077(2) 0.0553(17) -0.0284(15) -0.0010(13) 0.0022(15)
O4 0.0322(13) 0.0319(13) 0.0441(14) -0.0097(11) 0.0115(11) -0.0104(11)
P1 0.0195(4) 0.0181(4) 0.0184(4) 0.0001(3) 0.0032(3) 0.0002(3)
P2 0.0182(4) 0.0211(4) 0.0193(4) -0.0002(3) 0.0051(3) -0.0004(3)
S1 0.0277(4) 0.0220(4) 0.0281(4) -0.0005(3) 0.0086(3) -0.0006(3)
S2 0.0229(4) 0.0279(5) 0.0343(4) -0.0028(4) 0.0086(3) 0.0007(3)
C1 0.0354(19) 0.035(2) 0.0316(18) 0.0023(16) -0.0019(15) 0.0059(17)
C2 0.052(2) 0.0277(19) 0.0327(19) 0.0032(15) 0.0110(17) 0.0155(17)
C3 0.0291(19) 0.052(2) 0.038(2) -0.0097(18) 0.0026(16) 0.0130(18)
C4 0.0238(16) 0.0278(18) 0.0260(16) -0.0016(14) 0.0057(13) 0.0027(14)
C5 0.0204(15) 0.0166(16) 0.0216(15) 0.0040(12) 0.0004(12) 0.0010(12)
C6 0.0255(16) 0.0243(17) 0.0254(16) 0.0014(13) 0.0059(13) -0.0016(14)
C7 0.0299(17) 0.041(2) 0.0266(17) 0.0030(15) 0.0100(14) 0.0014(16)
C8 0.0310(18) 0.037(2) 0.0374(19) 0.0092(16) 0.0112(15) -0.0066(16)
C9 0.0350(19) 0.0238(18) 0.042(2) -0.0011(15) 0.0102(16) -0.0094(15)
C10 0.0269(16) 0.0235(17) 0.0307(17) 0.0003(14) 0.0086(13) 0.0007(14)
C11 0.0196(14) 0.0214(17) 0.0210(15) -0.0032(12) 0.0056(12) -0.0005(12)
C12 0.0264(16) 0.0252(18) 0.0236(16) 0.0018(13) 0.0015(13) 0.0016(14)
C13 0.0318(18) 0.0237(18) 0.0359(19) -0.0060(15) 0.0007(15) -0.0031(14)
C14 0.0346(19) 0.040(2) 0.0230(16) -0.0050(15) -0.0038(14) -0.0050(16)
C15 0.0310(17) 0.035(2) 0.0210(16) 0.0047(14) 0.0011(13) 0.0023(15)
C16 0.0276(16) 0.0221(17) 0.0245(15) 0.0031(13) 0.0057(13) -0.0001(14)
C17 0.0240(15) 0.0185(16) 0.0215(15) -0.0009(12) 0.0040(12) 0.0019(13)
C18 0.0316(17) 0.0261(18) 0.0310(17) -0.0061(14) 0.0090(14) -0.0056(14)
C19 0.039(2) 0.035(2) 0.047(2) -0.0112(17) 0.0096(17) -0.0117(17)
C20 0.066(3) 0.034(2) 0.042(2) -0.0186(17) 0.0103(19) -0.0141(19)
C21 0.072(3) 0.035(2) 0.0292(18) -0.0064(16) 0.0189(18) -0.0047(19)
C22 0.046(2) 0.0298(19) 0.0302(18) -0.0015(15) 0.0150(16) -0.0048(16)
C23 0.0213(15) 0.0166(15) 0.0240(15) -0.0008(12) 0.0078(12) -0.0005(12)
C24 0.0258(16) 0.0258(17) 0.0233(15) -0.0014(13) 0.0061(13) -0.0034(14)
C25 0.0324(18) 0.0248(18) 0.0250(16) 0.0027(13) 0.0072(14) 0.0014(14)
C26 0.043(2) 0.0256(18) 0.0322(18) 0.0002(15) 0.0174(16) -0.0065(16)
C27 0.0270(17) 0.037(2) 0.0380(19) -0.0002(16) 0.0124(15) -0.0090(15)
C28 0.0228(16) 0.0284(18) 0.0289(17) -0.0001(14) 0.0063(13) -0.0004(14)
C29 0.0190(14) 0.0205(16) 0.0176(14) -0.0020(12) 0.0034(11) -0.0012(12)
C30 0.0189(14) 0.0180(16) 0.0195(14) 0.0013(12) 0.0048(12) 0.0001(12)
C31 0.0370(18) 0.0205(17) 0.0323(17) -0.0066(14) 0.0095(15) -0.0021(14)
C32 0.057(3) 0.063(3) 0.050(2) -0.029(2) 0.024(2) -0.011(2)
C33 0.042(2) 0.039(2) 0.0395(19) -0.0112(16) 0.0225(16) -0.0002(17)
B1 0.0151(16) 0.027(2) 0.0221(17) -0.0006(14) 0.0045(13) -0.0049(14)
B2 0.0180(17) 0.0216(19) 0.0245(18) 0.0034(14) 0.0005(14) -0.0012(14)
B3 0.0211(17) 0.0200(19) 0.0253(18) 0.0045(15) 0.0030(14) 0.0006(15)
B4 0.0248(18) 0.0162(18) 0.0200(16) -0.0015(14) 0.0036(14) -0.0035(14)
B5 0.0209(17) 0.0195(19) 0.0253(18) -0.0019(14) 0.0075(14) 0.0026(14)
B6 0.0181(17) 0.024(2) 0.0257(18) -0.0036(15) 0.0060(14) -0.0022(15)
B7 0.0175(17) 0.0214(19) 0.0278(18) -0.0007(15) 0.0051(14) -0.0008(14)
B8 0.0181(17) 0.0207(19) 0.0272(18) 0.0012(15) 0.0016(14) -0.0002(14)
B9 0.0206(17) 0.0192(19) 0.0278(18) -0.0009(15) 0.0035(14) 0.0011(14)
B10 0.0202(17) 0.0218(19) 0.0276(18) -0.0018(15) 0.0049(14) 0.0022(15)
Cl1 0.115(6) 0.095(6) 0.027(2) 0.006(3) 0.023(3) 0.058(4)
Cl2 0.086(4) 0.044(3) 0.096(6) -0.026(4) -0.031(4) 0.016(3)
C100 0.036(6) 0.036(6) 0.037(6) 0.008(5) 0.002(5) 0.001(5)

_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_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C2 . . 1.773(3) Y
Fe1 C3 . . 1.791(4) Y
Fe1 C1 . . 1.799(3) Y
Fe1 S1 . . 2.2511(9) Y
Fe1 S2 . . 2.2718(9) Y
Fe1 Fe2 . . 2.5436(6) Y
Fe2 C4 . . 1.759(3) Y
Fe2 P2 . . 2.1821(8) Y
Fe2 P1 . . 2.2308(8) Y
Fe2 S2 . . 2.2573(8) Y
Fe2 S1 . . 2.2711(9) Y
O1 C1 . . 1.138(3) Y
O2 C2 . . 1.148(4) Y
O3 C3 . . 1.141(4) Y
O4 C4 . . 1.157(3) Y
P1 C5 . . 1.839(3) Y
P1 C11 . . 1.844(3) Y
P1 C29 . . 1.899(3) Y
P2 C23 . . 1.834(3) Y
P2 C17 . . 1.847(3) Y
P2 C30 . . 1.906(3) Y
S1 C31 . . 1.833(3) Y
S2 C33 . . 1.825(3) Y
C5 C6 . . 1.391(4) Y
C5 C10 . . 1.392(4) Y
C6 C7 . . 1.386(4) Y
C6 H6 . . 0.95 ?
C7 C8 . . 1.393(4) Y
C7 H7 . . 0.95 ?
C8 C9 . . 1.375(4) Y
C8 H8 . . 0.95 ?
C9 C10 . . 1.386(4) Y
C9 H9 . . 0.95 ?
C10 H10 . . 0.95 ?
C11 C12 . . 1.396(4) Y
C11 C16 . . 1.399(4) Y
C12 C13 . . 1.400(4) Y
C12 H12 . . 0.95 ?
C13 C14 . . 1.370(4) Y
C13 H13 . . 0.95 ?
C14 C15 . . 1.381(4) Y
C14 H14 . . 0.95 ?
C15 C16 . . 1.383(4) Y
C15 H15 . . 0.95 ?
C16 H16 . . 0.95 ?
C17 C22 . . 1.392(4) Y
C17 C18 . . 1.392(4) Y
C18 C19 . . 1.380(4) Y
C18 H18 . . 0.95 ?
C19 C20 . . 1.391(4) Y
C19 H19 . . 0.95 ?
C20 C21 . . 1.363(4) Y
C20 H20 . . 0.95 ?
C21 C22 . . 1.389(4) Y
C21 H21 . . 0.95 ?
C22 H22 . . 0.95 ?
C23 C28 . . 1.381(4) Y
C23 C24 . . 1.394(4) Y
C24 C25 . . 1.379(4) Y
C24 H24 . . 0.95 ?
C25 C26 . . 1.381(4) Y
C25 H25 . . 0.95 ?
C26 C27 . . 1.366(4) Y
C26 H26 . . 0.95 ?
C27 C28 . . 1.390(4) Y
C27 H27 . . 0.95 ?
C28 H28 . . 0.95 ?
C29 B5 . . 1.714(4) Y
C29 C30 . . 1.724(3) Y
C29 B4 . . 1.725(4) Y
C29 B1 . . 1.729(4) Y
C29 B6 . . 1.732(4) Y
C30 B2 . . 1.708(4) Y
C30 B3 . . 1.721(4) Y
C30 B4 . . 1.727(4) Y
C30 B1 . . 1.730(4) Y
C31 C32 . . 1.487(4) Y
C31 H31a . . 0.99 ?
C31 H31b . . 0.99 ?
C32 C33 . . 1.458(4) Y
C32 H32a . . 0.99 ?
C32 H32b . . 0.99 ?
C33 H33a . . 0.99 ?
C33 H33b . . 0.99 ?
B1 B6 . . 1.783(4) Y
B1 B7 . . 1.784(4) Y
B1 B2 . . 1.793(4) Y
B1 H1 . . 1.12 ?
B2 B7 . . 1.779(4) Y
B2 B8 . . 1.779(4) Y
B2 B3 . . 1.779(4) Y
B2 H2 . . 1.12 ?
B3 B8 . . 1.768(4) Y
B3 B9 . . 1.770(4) Y
B3 B4 . . 1.783(4) Y
B3 H3 . . 1.12 ?
B4 B9 . . 1.775(4) Y
B4 B5 . . 1.800(4) Y
B4 H4 . . 1.12 ?
B5 B6 . . 1.772(4) Y
B5 B9 . . 1.779(4) Y
B5 B10 . . 1.788(4) Y
B5 H5 . . 1.12 ?
B6 B10 . . 1.766(5) Y
B6 B7 . . 1.787(4) Y
B6 H6a . . 1.12 ?
B7 B8 . . 1.761(4) Y
B7 B10 . . 1.772(5) Y
B7 H7a . . 1.12 ?
B8 B10 . . 1.764(4) Y
B8 B9 . . 1.798(4) Y
B8 H8a . . 1.12 ?
B9 B10 . . 1.791(4) Y
B9 H9a . . 1.12 ?
B10 H10a . . 1.12 ?
Cl1 Cl2 . 3 0.345(19) Y
Cl1 C100 . 3 1.556(14) Y
Cl1 C100 . . 1.699(13) Y
Cl2 Cl1 . 3 0.345(19) Y
Cl2 C100 . 3 1.535(13) Y
Cl2 C100 . . 1.701(14) Y
C100 C100 . 3 1.471(18) Y
C100 Cl2 . 3 1.534(13) Y
C100 Cl1 . 3 1.556(14) Y
C100 H100 . . 0.965(19) ?
C100 H101 . . 0.971(19) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 FE1 C3 . . . 93.56(15) Y
C2 FE1 C1 . . . 95.70(14) Y
C3 FE1 C1 . . . 101.65(14) Y
C2 FE1 S1 . . . 85.00(11) Y
C3 FE1 S1 . . . 152.30(11) Y
C1 FE1 S1 . . . 106.02(10) Y
C2 FE1 S2 . . . 161.11(10) Y
C3 FE1 S2 . . . 89.69(12) Y
C1 FE1 S2 . . . 101.86(10) Y
S1 FE1 S2 . . . 83.53(3) Y
C2 FE1 FE2 . . . 105.55(10) Y
C3 FE1 FE2 . . . 98.14(11) Y
C1 FE1 FE2 . . . 149.87(10) Y
S1 FE1 FE2 . . . 56.15(2) Y
S2 FE1 FE2 . . . 55.56(2) Y
C4 FE2 P2 . . . 99.06(10) Y
C4 FE2 P1 . . . 87.55(9) Y
P2 FE2 P1 . . . 93.76(3) Y
C4 FE2 S2 . . . 80.58(9) Y
P2 FE2 S2 . . . 109.57(3) Y
P1 FE2 S2 . . . 155.14(3) Y
C4 FE2 S1 . . . 157.1(1) Y
P2 FE2 S1 . . . 101.69(3) Y
P1 FE2 S1 . . . 100.59(3) Y
S2 FE2 S1 . . . 83.41(3) Y
C4 FE2 FE1 . . . 101.84(9) Y
P2 FE2 FE1 . . . 151.66(3) Y
P1 FE2 FE1 . . . 106.00(3) Y
S2 FE2 FE1 . . . 56.10(2) Y
S1 FE2 FE1 . . . 55.40(2) Y
C5 P1 C11 . . . 100.41(12) Y
C5 P1 C29 . . . 99.48(11) Y
C11 P1 C29 . . . 107.33(12) Y
C5 P1 FE2 . . . 129.10(9) Y
C11 P1 FE2 . . . 110.39(9) Y
C29 P1 FE2 . . . 108.22(8) Y
C23 P2 C17 . . . 101.26(12) Y
C23 P2 C30 . . . 99.99(12) Y
C17 P2 C30 . . . 107.00(12) Y
C23 P2 FE2 . . . 120.10(9) Y
C17 P2 FE2 . . . 117.24(9) Y
C30 P2 FE2 . . . 109.30(8) Y
C31 S1 FE1 . . . 110.27(10) Y
C31 S1 FE2 . . . 116.49(10) Y
FE1 S1 FE2 . . . 68.45(3) Y
C33 S2 FE2 . . . 114.73(11) Y
C33 S2 FE1 . . . 112.35(11) Y
FE2 S2 FE1 . . . 68.33(3) Y
O1 C1 FE1 . . . 178.6(3) Y
O2 C2 FE1 . . . 176.1(3) Y
O3 C3 FE1 . . . 179.5(3) Y
O4 C4 FE2 . . . 173.8(3) Y
C6 C5 C10 . . . 118.7(3) Y
C6 C5 P1 . . . 121.1(2) Y
C10 C5 P1 . . . 120.1(2) Y
C7 C6 C5 . . . 120.8(3) Y
C7 C6 H6 . . . 119.6 ?
C5 C6 H6 . . . 119.6 ?
C6 C7 C8 . . . 119.9(3) Y
C6 C7 H7 . . . 120 ?
C8 C7 H7 . . . 120 ?
C9 C8 C7 . . . 119.4(3) Y
C9 C8 H8 . . . 120.3 ?
C7 C8 H8 . . . 120.3 ?
C8 C9 C10 . . . 120.9(3) Y
C8 C9 H9 . . . 119.6 ?
C10 C9 H9 . . . 119.6 ?
C9 C10 C5 . . . 120.3(3) Y
C9 C10 H10 . . . 119.9 ?
C5 C10 H10 . . . 119.9 ?
C12 C11 C16 . . . 117.6(3) Y
C12 C11 P1 . . . 125.9(2) Y
C16 C11 P1 . . . 115.6(2) Y
C11 C12 C13 . . . 120.7(3) Y
C11 C12 H12 . . . 119.6 ?
C13 C12 H12 . . . 119.6 ?
C14 C13 C12 . . . 120.4(3) Y
C14 C13 H13 . . . 119.8 ?
C12 C13 H13 . . . 119.8 ?
C13 C14 C15 . . . 119.7(3) Y
C13 C14 H14 . . . 120.2 ?
C15 C14 H14 . . . 120.2 ?
C14 C15 C16 . . . 120.3(3) Y
C14 C15 H15 . . . 119.8 ?
C16 C15 H15 . . . 119.8 ?
C15 C16 C11 . . . 121.3(3) Y
C15 C16 H16 . . . 119.4 ?
C11 C16 H16 . . . 119.4 ?
C22 C17 C18 . . . 117.5(3) Y
C22 C17 P2 . . . 118.7(2) Y
C18 C17 P2 . . . 122.4(2) Y
C19 C18 C17 . . . 120.7(3) Y
C19 C18 H18 . . . 119.6 ?
C17 C18 H18 . . . 119.6 ?
C18 C19 C20 . . . 120.7(3) Y
C18 C19 H19 . . . 119.6 ?
C20 C19 H19 . . . 119.6 ?
C21 C20 C19 . . . 119.2(3) Y
C21 C20 H20 . . . 120.4 ?
C19 C20 H20 . . . 120.4 ?
C20 C21 C22 . . . 120.3(3) Y
C20 C21 H21 . . . 119.9 ?
C22 C21 H21 . . . 119.9 ?
C21 C22 C17 . . . 121.5(3) Y
C21 C22 H22 . . . 119.3 ?
C17 C22 H22 . . . 119.3 ?
C28 C23 C24 . . . 118.2(3) Y
C28 C23 P2 . . . 120.1(2) Y
C24 C23 P2 . . . 121.7(2) Y
C25 C24 C23 . . . 121.4(3) Y
C25 C24 H24 . . . 119.3 ?
C23 C24 H24 . . . 119.3 ?
C24 C25 C26 . . . 119.5(3) Y
C24 C25 H25 . . . 120.3 ?
C26 C25 H25 . . . 120.3 ?
C27 C26 C25 . . . 119.9(3) Y
C27 C26 H26 . . . 120 ?
C25 C26 H26 . . . 120 ?
C26 C27 C28 . . . 120.7(3) Y
C26 C27 H27 . . . 119.6 ?
C28 C27 H27 . . . 119.6 ?
C23 C28 C27 . . . 120.3(3) Y
C23 C28 H28 . . . 119.9 ?
C27 C28 H28 . . . 119.9 ?
B5 C29 C30 . . . 110.2(2) Y
B5 C29 B4 . . . 63.12(17) Y
C30 C29 B4 . . . 60.08(16) Y
B5 C29 B1 . . . 112.9(2) Y
C30 C29 B1 . . . 60.15(15) Y
B4 C29 B1 . . . 111.7(2) Y
B5 C29 B6 . . . 61.88(17) Y
C30 C29 B6 . . . 109.3(2) Y
B4 C29 B6 . . . 113.1(2) Y
B1 C29 B6 . . . 62.04(17) Y
B5 C29 P1 . . . 128.20(18) Y
C30 C29 P1 . . . 112.81(16) Y
B4 C29 P1 . . . 118.18(18) Y
B1 C29 P1 . . . 112.89(18) Y
B6 C29 P1 . . . 124.76(18) Y
B2 C30 B3 . . . 62.52(17) Y
B2 C30 C29 . . . 110.4(2) Y
B3 C30 C29 . . . 109.4(2) Y
B2 C30 B4 . . . 113.7(2) Y
B3 C30 B4 . . . 62.28(17) Y
C29 C30 B4 . . . 59.99(16) Y
B2 C30 B1 . . . 62.86(17) Y
B3 C30 B1 . . . 113.1(2) Y
C29 C30 B1 . . . 60.06(16) Y
B4 C30 B1 . . . 111.6(2) Y
B2 C30 P2 . . . 126.50(19) Y
B3 C30 P2 . . . 124.88(18) Y
C29 C30 P2 . . . 113.40(16) Y
B4 C30 P2 . . . 113.96(17) Y
B1 C30 P2 . . . 117.61(18) Y
C32 C31 S1 . . . 118.3(2) Y
C32 C31 H31A . . . 107.7 ?
S1 C31 H31A . . . 107.7 ?
C32 C31 H31B . . . 107.7 ?
S1 C31 H31B . . . 107.7 ?
H31A C31 H31B . . . 107.1 ?
C33 C32 C31 . . . 118.7(3) Y
C33 C32 H32A . . . 107.6 ?
C31 C32 H32A . . . 107.6 ?
C33 C32 H32B . . . 107.6 ?
C31 C32 H32B . . . 107.6 ?
H32A C32 H32B . . . 107.1 ?
C32 C33 S2 . . . 117.1(2) Y
C32 C33 H33A . . . 108 ?
S2 C33 H33A . . . 108 ?
C32 C33 H33B . . . 108 ?
S2 C33 H33B . . . 108 ?
H33A C33 H33B . . . 107.3 ?
C29 B1 C30 . . . 59.79(15) Y
C29 B1 B6 . . . 59.05(16) Y
C30 B1 B6 . . . 106.7(2) Y
C29 B1 B7 . . . 105.8(2) Y
C30 B1 B7 . . . 104.8(2) Y
B6 B1 B7 . . . 60.10(18) Y
C29 B1 B2 . . . 106.3(2) Y
C30 B1 B2 . . . 57.95(16) Y
B6 B1 B2 . . . 108.1(2) Y
B7 B1 B2 . . . 59.63(17) Y
C29 B1 H1 . . . 122.8 ?
C30 B1 H1 . . . 123.5 ?
B6 B1 H1 . . . 121.6 ?
B7 B1 H1 . . . 123.1 ?
B2 B1 H1 . . . 122.4 ?
C30 B2 B7 . . . 106.0(2) Y
C30 B2 B8 . . . 105.5(2) Y
B7 B2 B8 . . . 59.32(18) Y
C30 B2 B3 . . . 59.10(17) Y
B7 B2 B3 . . . 107.3(2) Y
B8 B2 B3 . . . 59.60(17) Y
C30 B2 B1 . . . 59.19(16) Y
B7 B2 B1 . . . 59.94(17) Y
B8 B2 B1 . . . 107.0(2) Y
B3 B2 B1 . . . 107.4(2) Y
C30 B2 H2 . . . 123.5 ?
B7 B2 H2 . . . 122.3 ?
B8 B2 H2 . . . 122.8 ?
B3 B2 H2 . . . 122 ?
B1 B2 H2 . . . 121.9 ?
C30 B3 B8 . . . 105.4(2) Y
C30 B3 B9 . . . 105.9(2) Y
B8 B3 B9 . . . 61.08(18) Y
C30 B3 B2 . . . 58.38(16) Y
B8 B3 B2 . . . 60.20(18) Y
B9 B3 B2 . . . 109.1(2) Y
C30 B3 B4 . . . 59.02(16) Y
B8 B3 B4 . . . 108.5(2) Y
B9 B3 B4 . . . 59.97(18) Y
B2 B3 B4 . . . 107.7(2) Y
C30 B3 H3 . . . 124.3 ?
B8 B3 H3 . . . 121.8 ?
B9 B3 H3 . . . 121.3 ?
B2 B3 H3 . . . 121.5 ?
B4 B3 H3 . . . 121.6 ?
C29 B4 C30 . . . 59.93(15) Y
C29 B4 B9 . . . 105.2(2) Y
C30 B4 B9 . . . 105.4(2) Y
C29 B4 B3 . . . 106.6(2) Y
C30 B4 B3 . . . 58.70(17) Y
B9 B4 B3 . . . 59.65(18) Y
C29 B4 B5 . . . 58.14(16) Y
C30 B4 B5 . . . 106.1(2) Y
B9 B4 B5 . . . 59.68(17) Y
B3 B4 B5 . . . 107.4(2) Y
C29 B4 H4 . . . 123.1 ?
C30 B4 H4 . . . 123 ?
B9 B4 H4 . . . 123.2 ?
B3 B4 H4 . . . 122.1 ?
B5 B4 H4 . . . 122.5 ?
C29 B5 B6 . . . 59.55(17) Y
C29 B5 B9 . . . 105.5(2) Y
B6 B5 B9 . . . 108.0(2) Y
C29 B5 B10 . . . 105.5(2) Y
B6 B5 B10 . . . 59.48(18) Y
B9 B5 B10 . . . 60.30(17) Y
C29 B5 B4 . . . 58.74(16) Y
B6 B5 B4 . . . 107.7(2) Y
B9 B5 B4 . . . 59.47(17) Y
B10 B5 B4 . . . 107.3(2) Y
C29 B5 H5 . . . 123.8 ?
B6 B5 H5 . . . 121.5 ?
B9 B5 H5 . . . 122.1 ?
B10 B5 H5 . . . 122.5 ?
B4 B5 H5 . . . 122.1 ?
C29 B6 B10 . . . 105.7(2) Y
C29 B6 B5 . . . 58.57(16) Y
B10 B6 B5 . . . 60.71(18) Y
C29 B6 B1 . . . 58.91(16) Y
B10 B6 B1 . . . 107.8(2) Y
B5 B6 B1 . . . 107.6(2) Y
C29 B6 B7 . . . 105.6(2) Y
B10 B6 B7 . . . 59.85(18) Y
B5 B6 B7 . . . 108.4(2) Y
B1 B6 B7 . . . 59.97(17) Y
C29 B6 H6A . . . 124.1 ?
B10 B6 H6A . . . 122 ?
B5 B6 H6A . . . 121.4 ?
B1 B6 H6A . . . 121.8 ?
B7 B6 H6A . . . 122.1 ?
B8 B7 B10 . . . 59.93(18) Y
B8 B7 B2 . . . 60.35(18) Y
B10 B7 B2 . . . 108.3(2) Y
B8 B7 B1 . . . 108.2(2) Y
B10 B7 B1 . . . 107.4(2) Y
B2 B7 B1 . . . 60.42(17) Y
B8 B7 B6 . . . 107.8(2) Y
B10 B7 B6 . . . 59.49(18) Y
B2 B7 B6 . . . 108.6(2) Y
B1 B7 B6 . . . 59.92(17) Y
B8 B7 H7A . . . 121.7 ?
B10 B7 H7A . . . 122.1 ?
B2 B7 H7A . . . 121.1 ?
B1 B7 H7A . . . 121.8 ?
B6 B7 H7A . . . 121.8 ?
B7 B8 B10 . . . 60.36(18) Y
B7 B8 B3 . . . 108.6(2) Y
B10 B8 B3 . . . 108.4(2) Y
B7 B8 B2 . . . 60.33(17) Y
B10 B8 B2 . . . 108.7(2) Y
B3 B8 B2 . . . 60.20(17) Y
B7 B8 B9 . . . 108.4(2) Y
B10 B8 B9 . . . 60.37(18) Y
B3 B8 B9 . . . 59.50(17) Y
B2 B8 B9 . . . 107.8(2) Y
B7 B8 H8A . . . 121.3 ?
B10 B8 H8A . . . 121.2 ?
B3 B8 H8A . . . 121.7 ?
B2 B8 H8A . . . 121.5 ?
B9 B8 H8A . . . 121.9 ?
B3 B9 B4 . . . 60.38(17) Y
B3 B9 B5 . . . 108.9(2) Y
B4 B9 B5 . . . 60.85(17) Y
B3 B9 B10 . . . 107.1(2) Y
B4 B9 B10 . . . 108.2(2) Y
B5 B9 B10 . . . 60.08(18) Y
B3 B9 B8 . . . 59.42(18) Y
B4 B9 B8 . . . 107.5(2) Y
B5 B9 B8 . . . 107.4(2) Y
B10 B9 B8 . . . 58.89(17) Y
B3 B9 H9A . . . 121.7 ?
B4 B9 H9A . . . 121.3 ?
B5 B9 H9A . . . 121.1 ?
B10 B9 H9A . . . 122.3 ?
B8 B9 H9A . . . 122.7 ?
B8 B10 B6 . . . 108.5(2) Y
B8 B10 B7 . . . 59.71(18) Y
B6 B10 B7 . . . 60.66(18) Y
B8 B10 B5 . . . 108.5(2) Y
B6 B10 B5 . . . 59.81(17) Y
B7 B10 B5 . . . 108.3(2) Y
B8 B10 B9 . . . 60.73(18) Y
B6 B10 B9 . . . 107.8(2) Y
B7 B10 B9 . . . 108.2(2) Y
B5 B10 B9 . . . 59.62(17) Y
B8 B10 H10A . . . 121.3 ?
B6 B10 H10A . . . 121.6 ?
B7 B10 H10A . . . 121.5 ?
B5 B10 H10A . . . 121.7 ?
B9 B10 H10A . . . 121.8 ?
CL2 CL1 C100 3 . 3 109(3) Y
CL2 CL1 C100 3 . . 56(3) Y
C100 CL1 C100 3 . . 53.5(6) Y
CL1 CL2 C100 3 . 3 113(3) Y
CL1 CL2 C100 3 . . 60(3) Y
C100 CL2 C100 3 . . 53.8(6) Y
C100 C100 CL2 3 . 3 68.9(8) Y
C100 C100 CL1 3 . 3 68.2(8) Y
CL2 C100 CL1 3 . 3 137.1(9) Y
C100 C100 CL1 3 . . 58.2(8) Y
CL2 C100 CL1 3 . . 10.8(7) Y
CL1 C100 CL1 3 . . 126.5(6) Y
C100 C100 CL2 3 . . 57.3(7) Y
CL2 C100 CL2 3 . . 126.2(6) Y
CL1 C100 CL2 3 . . 11.0(6) Y
CL1 C100 CL2 . . . 115.5(8) Y
C100 C100 H100 3 . . 126(4) ?
CL2 C100 H100 3 . . 102(3) ?
CL1 C100 H100 3 . . 104(3) ?
CL1 C100 H100 . . . 106(3) ?
CL2 C100 H100 . . . 109(3) ?
C100 C100 H101 3 . . 124(4) ?
CL2 C100 H101 3 . . 103(3) ?
CL1 C100 H101 3 . . 99(3) ?
CL1 C100 H101 . . . 110(3) ?
CL2 C100 H101 . . . 106(3) ?
H100 C100 H101 . . . 110(6) ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 FE1 FE2 C4 . . . . 110.02(14) Y
C3 FE1 FE2 C4 . . . . 14.00(14) Y
C1 FE1 FE2 C4 . . . . -116.8(2) Y
S1 FE1 FE2 C4 . . . . -177.17(10) Y
S2 FE1 FE2 C4 . . . . -69.98(9) Y
C2 FE1 FE2 P2 . . . . -113.30(13) Y
C3 FE1 FE2 P2 . . . . 150.68(12) Y
C1 FE1 FE2 P2 . . . . 19.9(2) Y
S1 FE1 FE2 P2 . . . . -40.49(6) Y
S2 FE1 FE2 P2 . . . . 66.70(6) Y
C2 FE1 FE2 P1 . . . . 19.17(12) Y
C3 FE1 FE2 P1 . . . . -76.85(11) Y
C1 FE1 FE2 P1 . . . . 152.4(2) Y
S1 FE1 FE2 P1 . . . . 91.98(3) Y
S2 FE1 FE2 P1 . . . . -160.83(4) Y
C2 FE1 FE2 S2 . . . . 180.00(12) Y
C3 FE1 FE2 S2 . . . . 83.98(11) Y
C1 FE1 FE2 S2 . . . . -46.8(2) Y
S1 FE1 FE2 S2 . . . . -107.19(4) Y
C2 FE1 FE2 S1 . . . . -72.81(11) Y
C3 FE1 FE2 S1 . . . . -168.83(11) Y
C1 FE1 FE2 S1 . . . . 60.4(2) Y
S2 FE1 FE2 S1 . . . . 107.19(4) Y
C4 FE2 P1 C5 . . . . -156.68(14) Y
P2 FE2 P1 C5 . . . . 104.39(11) Y
S2 FE2 P1 C5 . . . . -95.48(13) Y
S1 FE2 P1 C5 . . . . 1.76(12) Y
FE1 FE2 P1 C5 . . . . -55.06(11) Y
C4 FE2 P1 C11 . . . . -33.28(13) Y
P2 FE2 P1 C11 . . . . -132.21(10) Y
S2 FE2 P1 C11 . . . . 27.92(13) Y
S1 FE2 P1 C11 . . . . 125.15(10) Y
FE1 FE2 P1 C11 . . . . 68.34(10) Y
C4 FE2 P1 C29 . . . . 83.91(13) Y
P2 FE2 P1 C29 . . . . -15.02(9) Y
S2 FE2 P1 C29 . . . . 145.11(11) Y
S1 FE2 P1 C29 . . . . -117.66(9) Y
FE1 FE2 P1 C29 . . . . -174.47(9) Y
C4 FE2 P2 C23 . . . . 38.74(14) Y
P1 FE2 P2 C23 . . . . 126.86(10) Y
S2 FE2 P2 C23 . . . . -44.42(11) Y
S1 FE2 P2 C23 . . . . -131.5(1) Y
FE1 FE2 P2 C23 . . . . -98.42(11) Y
C4 FE2 P2 C17 . . . . 162.27(13) Y
P1 FE2 P2 C17 . . . . -109.62(10) Y
S2 FE2 P2 C17 . . . . 79.11(10) Y
S1 FE2 P2 C17 . . . . -7.98(10) Y
FE1 FE2 P2 C17 . . . . 25.10(12) Y
C4 FE2 P2 C30 . . . . -75.82(13) Y
P1 FE2 P2 C30 . . . . 12.30(9) Y
S2 FE2 P2 C30 . . . . -158.97(9) Y
S1 FE2 P2 C30 . . . . 113.94(9) Y
FE1 FE2 P2 C30 . . . . 147.02(9) Y
C2 FE1 S1 C31 . . . . -136.07(14) Y
C3 FE1 S1 C31 . . . . 135.8(3) Y
C1 FE1 S1 C31 . . . . -41.56(15) Y
S2 FE1 S1 C31 . . . . 58.97(11) Y
FE2 FE1 S1 C31 . . . . 111.43(11) Y
C2 FE1 S1 FE2 . . . . 112.5(1) Y
C3 FE1 S1 FE2 . . . . 24.4(2) Y
C1 FE1 S1 FE2 . . . . -152.99(11) Y
S2 FE1 S1 FE2 . . . . -52.46(3) Y
C4 FE2 S1 C31 . . . . -95.5(3) Y
P2 FE2 S1 C31 . . . . 58.98(11) Y
P1 FE2 S1 C31 . . . . 155.11(11) Y
S2 FE2 S1 C31 . . . . -49.71(11) Y
FE1 FE2 S1 C31 . . . . -102.67(11) Y
C4 FE2 S1 FE1 . . . . 7.1(2) Y
P2 FE2 S1 FE1 . . . . 161.65(3) Y
P1 FE2 S1 FE1 . . . . -102.22(3) Y
S2 FE2 S1 FE1 . . . . 52.96(3) Y
C4 FE2 S2 C33 . . . . -143.26(15) Y
P2 FE2 S2 C33 . . . . -46.92(12) Y
P1 FE2 S2 C33 . . . . 154.19(13) Y
S1 FE2 S2 C33 . . . . 53.18(12) Y
FE1 FE2 S2 C33 . . . . 105.52(12) Y
C4 FE2 S2 FE1 . . . . 111.23(10) Y
P2 FE2 S2 FE1 . . . . -152.44(3) Y
P1 FE2 S2 FE1 . . . . 48.67(8) Y
S1 FE2 S2 FE1 . . . . -52.34(3) Y
C2 FE1 S2 C33 . . . . -108.9(4) Y
C3 FE1 S2 C33 . . . . 151.03(15) Y
C1 FE1 S2 C33 . . . . 49.19(15) Y
S1 FE1 S2 C33 . . . . -55.88(12) Y
FE2 FE1 S2 C33 . . . . -108.86(12) Y
C2 FE1 S2 FE2 . . . . 0.0(3) Y
C3 FE1 S2 FE2 . . . . -100.11(10) Y
C1 FE1 S2 FE2 . . . . 158.05(10) Y
S1 FE1 S2 FE2 . . . . 52.98(3) Y
C2 FE1 C1 O1 . . . . -50(12) Y
C3 FE1 C1 O1 . . . . 45(12) Y
S1 FE1 C1 O1 . . . . -136(12) Y
S2 FE1 C1 O1 . . . . 137(12) Y
FE2 FE1 C1 O1 . . . . 175(10) Y
C3 FE1 C2 O2 . . . . -160(5) Y
C1 FE1 C2 O2 . . . . -58(5) Y
S1 FE1 C2 O2 . . . . 48(5) Y
S2 FE1 C2 O2 . . . . 100(4) Y
FE2 FE1 C2 O2 . . . . 100(5) Y
C2 FE1 C3 O3 . . . . -76(44) Y
C1 FE1 C3 O3 . . . . -173(10) Y
S1 FE1 C3 O3 . . . . 10(44) Y
S2 FE1 C3 O3 . . . . 85(44) Y
FE2 FE1 C3 O3 . . . . 30(44) Y
P2 FE2 C4 O4 . . . . -120(2) Y
P1 FE2 C4 O4 . . . . 147(2) Y
S2 FE2 C4 O4 . . . . -11(2) Y
S1 FE2 C4 O4 . . . . 35(3) Y
FE1 FE2 C4 O4 . . . . 41(2) Y
C11 P1 C5 C6 . . . . 32.7(2) Y
C29 P1 C5 C6 . . . . -77.0(2) Y
FE2 P1 C5 C6 . . . . 160.01(18) Y
C11 P1 C5 C10 . . . . -149.5(2) Y
C29 P1 C5 C10 . . . . 100.7(2) Y
FE2 P1 C5 C10 . . . . -22.3(3) Y
C10 C5 C6 C7 . . . . -0.5(4) Y
P1 C5 C6 C7 . . . . 177.3(2) Y
C5 C6 C7 C8 . . . . 1.1(4) Y
C6 C7 C8 C9 . . . . -1.4(5) Y
C7 C8 C9 C10 . . . . 1.2(5) Y
C8 C9 C10 C5 . . . . -0.6(5) Y
C6 C5 C10 C9 . . . . 0.2(4) Y
P1 C5 C10 C9 . . . . -177.5(2) Y
C5 P1 C11 C12 . . . . -142.6(2) Y
C29 P1 C11 C12 . . . . -39.2(3) Y
FE2 P1 C11 C12 . . . . 78.6(2) Y
C5 P1 C11 C16 . . . . 48.9(2) Y
C29 P1 C11 C16 . . . . 152.4(2) Y
FE2 P1 C11 C16 . . . . -89.9(2) Y
C16 C11 C12 C13 . . . . 0.2(4) Y
P1 C11 C12 C13 . . . . -168.0(2) Y
C11 C12 C13 C14 . . . . 0.9(4) Y
C12 C13 C14 C15 . . . . -1.5(5) Y
C13 C14 C15 C16 . . . . 0.9(5) Y
C14 C15 C16 C11 . . . . 0.2(4) Y
C12 C11 C16 C15 . . . . -0.7(4) Y
P1 C11 C16 C15 . . . . 168.7(2) Y
C23 P2 C17 C22 . . . . 28.9(3) Y
C30 P2 C17 C22 . . . . 133.2(2) Y
FE2 P2 C17 C22 . . . . -103.7(2) Y
C23 P2 C17 C18 . . . . -165.0(2) Y
C30 P2 C17 C18 . . . . -60.7(3) Y
FE2 P2 C17 C18 . . . . 62.4(3) Y
C22 C17 C18 C19 . . . . -2.2(4) Y
P2 C17 C18 C19 . . . . -168.4(2) Y
C17 C18 C19 C20 . . . . 2.3(5) Y
C18 C19 C20 C21 . . . . -0.6(5) Y
C19 C20 C21 C22 . . . . -1.1(5) Y
C20 C21 C22 C17 . . . . 1.1(5) Y
C18 C17 C22 C21 . . . . 0.5(5) Y
P2 C17 C22 C21 . . . . 167.3(3) Y
C17 P2 C23 C28 . . . . -133.4(2) Y
C30 P2 C23 C28 . . . . 116.8(2) Y
FE2 P2 C23 C28 . . . . -2.5(3) Y
C17 P2 C23 C24 . . . . 47.2(2) Y
C30 P2 C23 C24 . . . . -62.6(2) Y
FE2 P2 C23 C24 . . . . 178.08(19) Y
C28 C23 C24 C25 . . . . -1.6(4) Y
P2 C23 C24 C25 . . . . 177.8(2) Y
C23 C24 C25 C26 . . . . -0.2(4) Y
C24 C25 C26 C27 . . . . 1.4(4) Y
C25 C26 C27 C28 . . . . -0.7(5) Y
C24 C23 C28 C27 . . . . 2.2(4) Y
P2 C23 C28 C27 . . . . -177.2(2) Y
C26 C27 C28 C23 . . . . -1.1(4) Y
C5 P1 C29 B5 . . . . 93.6(2) Y
C11 P1 C29 B5 . . . . -10.6(3) Y
FE2 P1 C29 B5 . . . . -129.7(2) Y
C5 P1 C29 C30 . . . . -122.65(18) Y
C11 P1 C29 C30 . . . . 133.23(17) Y
FE2 P1 C29 C30 . . . . 14.08(18) Y
C5 P1 C29 B4 . . . . 170.22(19) Y
C11 P1 C29 B4 . . . . 66.1(2) Y
FE2 P1 C29 B4 . . . . -53.0(2) Y
C5 P1 C29 B1 . . . . -56.77(19) Y
C11 P1 C29 B1 . . . . -160.89(17) Y
FE2 P1 C29 B1 . . . . 79.97(17) Y
C5 P1 C29 B6 . . . . 14.2(2) Y
C11 P1 C29 B6 . . . . -89.9(2) Y
FE2 P1 C29 B6 . . . . 150.91(19) Y
B5 C29 C30 B2 . . . . -66.4(3) Y
B4 C29 C30 B2 . . . . -106.3(2) Y
B1 C29 C30 B2 . . . . 39.1(2) Y
B6 C29 C30 B2 . . . . -0.2(3) Y
P1 C29 C30 B2 . . . . 143.24(18) Y
B5 C29 C30 B3 . . . . 0.6(3) Y
B4 C29 C30 B3 . . . . -39.3(2) Y
B1 C29 C30 B3 . . . . 106.1(2) Y
B6 C29 C30 B3 . . . . 66.8(3) Y
P1 C29 C30 B3 . . . . -149.75(17) Y
B5 C29 C30 B4 . . . . 39.9(2) Y
B1 C29 C30 B4 . . . . 145.4(2) Y
B6 C29 C30 B4 . . . . 106.1(2) Y
P1 C29 C30 B4 . . . . -110.4(2) Y
B5 C29 C30 B1 . . . . -105.5(2) Y
B4 C29 C30 B1 . . . . -145.4(2) Y
B6 C29 C30 B1 . . . . -39.2(2) Y
P1 C29 C30 B1 . . . . 104.2(2) Y
B5 C29 C30 P2 . . . . 145.05(18) Y
B4 C29 C30 P2 . . . . 105.1(2) Y
B1 C29 C30 P2 . . . . -109.5(2) Y
B6 C29 C30 P2 . . . . -148.73(18) Y
P1 C29 C30 P2 . . . . -5.3(2) Y
C23 P2 C30 B2 . . . . 84.4(2) Y
C17 P2 C30 B2 . . . . -20.7(2) Y
FE2 P2 C30 B2 . . . . -148.63(19) Y
C23 P2 C30 B3 . . . . 5.0(2) Y
C17 P2 C30 B3 . . . . -100.1(2) Y
FE2 P2 C30 B3 . . . . 131.96(19) Y
C23 P2 C30 C29 . . . . -133.07(18) Y
C17 P2 C30 C29 . . . . 121.79(18) Y
FE2 P2 C30 C29 . . . . -6.10(19) Y
C23 P2 C30 B4 . . . . -66.9(2) Y
C17 P2 C30 B4 . . . . -172.04(18) Y
FE2 P2 C30 B4 . . . . 60.06(18) Y
C23 P2 C30 B1 . . . . 159.72(19) Y
C17 P2 C30 B1 . . . . 54.6(2) Y
FE2 P2 C30 B1 . . . . -73.31(19) Y
FE1 S1 C31 C32 . . . . -19.8(3) Y
FE2 S1 C31 C32 . . . . 55.6(3) Y
S1 C31 C32 C33 . . . . -50.8(4) Y
C31 C32 C33 S2 . . . . 55.6(4) Y
FE2 S2 C33 C32 . . . . -65.2(3) Y
FE1 S2 C33 C32 . . . . 10.3(3) Y
B5 C29 B1 C30 . . . . 100.9(2) Y
B4 C29 B1 C30 . . . . 32.0(2) Y
B6 C29 B1 C30 . . . . 137.5(2) Y
P1 C29 B1 C30 . . . . -104.05(19) Y
B5 C29 B1 B6 . . . . -36.6(2) Y
C30 C29 B1 B6 . . . . -137.5(2) Y
B4 C29 B1 B6 . . . . -105.5(2) Y
P1 C29 B1 B6 . . . . 118.5(2) Y
B5 C29 B1 B7 . . . . 2.7(3) Y
C30 C29 B1 B7 . . . . -98.2(2) Y
B4 C29 B1 B7 . . . . -66.2(3) Y
B6 C29 B1 B7 . . . . 39.3(2) Y
P1 C29 B1 B7 . . . . 157.75(17) Y
B5 C29 B1 B2 . . . . 65.0(3) Y
C30 C29 B1 B2 . . . . -35.87(18) Y
B4 C29 B1 B2 . . . . -3.9(3) Y
B6 C29 B1 B2 . . . . 101.6(2) Y
P1 C29 B1 B2 . . . . -139.93(18) Y
B2 C30 B1 C29 . . . . -138.4(2) Y
B3 C30 B1 C29 . . . . -99.9(2) Y
B4 C30 B1 C29 . . . . -31.9(2) Y
P2 C30 B1 C29 . . . . 102.5(2) Y
B2 C30 B1 B6 . . . . -101.2(2) Y
B3 C30 B1 B6 . . . . -62.7(3) Y
C29 C30 B1 B6 . . . . 37.24(19) Y
B4 C30 B1 B6 . . . . 5.3(3) Y
P2 C30 B1 B6 . . . . 139.71(19) Y
B2 C30 B1 B7 . . . . -38.5(2) Y
B3 C30 B1 B7 . . . . 0.0(3) Y
C29 C30 B1 B7 . . . . 99.9(2) Y
B4 C30 B1 B7 . . . . 68.0(3) Y
P2 C30 B1 B7 . . . . -157.61(18) Y
B3 C30 B1 B2 . . . . 38.5(2) Y
C29 C30 B1 B2 . . . . 138.4(2) Y
B4 C30 B1 B2 . . . . 106.5(2) Y
P2 C30 B1 B2 . . . . -119.1(2) Y
B3 C30 B2 B7 . . . . -100.8(2) Y
C29 C30 B2 B7 . . . . 1.1(3) Y
B4 C30 B2 B7 . . . . -64.1(3) Y
B1 C30 B2 B7 . . . . 38.9(2) Y
P2 C30 B2 B7 . . . . 144.5(2) Y
B3 C30 B2 B8 . . . . -39.0(2) Y
C29 C30 B2 B8 . . . . 63.0(3) Y
B4 C30 B2 B8 . . . . -2.3(3) Y
B1 C30 B2 B8 . . . . 100.8(2) Y
P2 C30 B2 B8 . . . . -153.61(19) Y
C29 C30 B2 B3 . . . . 101.9(2) Y
B4 C30 B2 B3 . . . . 36.7(2) Y
B1 C30 B2 B3 . . . . 139.8(2) Y
P2 C30 B2 B3 . . . . -114.6(2) Y
B3 C30 B2 B1 . . . . -139.8(2) Y
C29 C30 B2 B1 . . . . -37.8(2) Y
B4 C30 B2 B1 . . . . -103.1(2) Y
P2 C30 B2 B1 . . . . 105.6(2) Y
C29 B1 B2 C30 . . . . 36.69(19) Y
B6 B1 B2 C30 . . . . 98.8(2) Y
B7 B1 B2 C30 . . . . 135.8(2) Y
C29 B1 B2 B7 . . . . -99.1(2) Y
C30 B1 B2 B7 . . . . -135.8(2) Y
B6 B1 B2 B7 . . . . -37.0(2) Y
C29 B1 B2 B8 . . . . -61.5(3) Y
C30 B1 B2 B8 . . . . -98.2(2) Y
B6 B1 B2 B8 . . . . 0.6(3) Y
B7 B1 B2 B8 . . . . 37.5(2) Y
C29 B1 B2 B3 . . . . 1.2(3) Y
C30 B1 B2 B3 . . . . -35.5(2) Y
B6 B1 B2 B3 . . . . 63.3(3) Y
B7 B1 B2 B3 . . . . 100.2(2) Y
B2 C30 B3 B8 . . . . 39.2(2) Y
C29 C30 B3 B8 . . . . -64.3(3) Y
B4 C30 B3 B8 . . . . -102.6(2) Y
B1 C30 B3 B8 . . . . 0.6(3) Y
P2 C30 B3 B8 . . . . 156.28(19) Y
B2 C30 B3 B9 . . . . 102.9(2) Y
C29 C30 B3 B9 . . . . -0.6(3) Y
B4 C30 B3 B9 . . . . -38.9(2) Y
B1 C30 B3 B9 . . . . 64.3(3) Y
P2 C30 B3 B9 . . . . -140.0(2) Y
C29 C30 B3 B2 . . . . -103.5(2) Y
B4 C30 B3 B2 . . . . -141.8(2) Y
B1 C30 B3 B2 . . . . -38.7(2) Y
P2 C30 B3 B2 . . . . 117.1(2) Y
B2 C30 B3 B4 . . . . 141.8(2) Y
C29 C30 B3 B4 . . . . 38.30(19) Y
B1 C30 B3 B4 . . . . 103.2(2) Y
P2 C30 B3 B4 . . . . -101.1(2) Y
B7 B2 B3 C30 . . . . 98.7(2) Y
B8 B2 B3 C30 . . . . 135.4(2) Y
B1 B2 B3 C30 . . . . 35.55(19) Y
C30 B2 B3 B8 . . . . -135.4(2) Y
B7 B2 B3 B8 . . . . -36.7(2) Y
B1 B2 B3 B8 . . . . -99.8(2) Y
C30 B2 B3 B9 . . . . -97.3(2) Y
B7 B2 B3 B9 . . . . 1.3(3) Y
B8 B2 B3 B9 . . . . 38.0(2) Y
B1 B2 B3 B9 . . . . -61.8(3) Y
C30 B2 B3 B4 . . . . -33.8(2) Y
B7 B2 B3 B4 . . . . 64.9(3) Y
B8 B2 B3 B4 . . . . 101.6(2) Y
B1 B2 B3 B4 . . . . 1.7(3) Y
B5 C29 B4 C30 . . . . -137.5(2) Y
B1 C29 B4 C30 . . . . -32.0(2) Y
B6 C29 B4 C30 . . . . -99.8(2) Y
P1 C29 B4 C30 . . . . 101.5(2) Y
B5 C29 B4 B9 . . . . -38.3(2) Y
C30 C29 B4 B9 . . . . 99.3(2) Y
B1 C29 B4 B9 . . . . 67.2(3) Y
B6 C29 B4 B9 . . . . -0.5(3) Y
P1 C29 B4 B9 . . . . -159.26(18) Y
B5 C29 B4 B3 . . . . -100.5(2) Y
C30 C29 B4 B3 . . . . 36.99(19) Y
B1 C29 B4 B3 . . . . 4.9(3) Y
B6 C29 B4 B3 . . . . -62.8(3) Y
P1 C29 B4 B3 . . . . 138.47(19) Y
C30 C29 B4 B5 . . . . 137.5(2) Y
B1 C29 B4 B5 . . . . 105.5(2) Y
B6 C29 B4 B5 . . . . 37.7(2) Y
P1 C29 B4 B5 . . . . -121.0(2) Y
B2 C30 B4 C29 . . . . 100.7(2) Y
B3 C30 B4 C29 . . . . 137.6(2) Y
B1 C30 B4 C29 . . . . 32.0(2) Y
P2 C30 B4 C29 . . . . -104.19(19) Y
B2 C30 B4 B9 . . . . 1.8(3) Y
B3 C30 B4 B9 . . . . 38.6(2) Y
C29 C30 B4 B9 . . . . -98.9(2) Y
B1 C30 B4 B9 . . . . -66.9(3) Y
P2 C30 B4 B9 . . . . 156.89(18) Y
B2 C30 B4 B3 . . . . -36.8(2) Y
C29 C30 B4 B3 . . . . -137.6(2) Y
B1 C30 B4 B3 . . . . -105.6(2) Y
P2 C30 B4 B3 . . . . 118.3(2) Y
B2 C30 B4 B5 . . . . 64.1(3) Y
B3 C30 B4 B5 . . . . 100.9(2) Y
C29 C30 B4 B5 . . . . -36.66(18) Y
B1 C30 B4 B5 . . . . -4.7(3) Y
P2 C30 B4 B5 . . . . -140.85(18) Y
C30 B3 B4 C29 . . . . -37.55(19) Y
B8 B3 B4 C29 . . . . 59.7(3) Y
B9 B3 B4 C29 . . . . 98.2(2) Y
B2 B3 B4 C29 . . . . -4.0(3) Y
B8 B3 B4 C30 . . . . 97.2(2) Y
B9 B3 B4 C30 . . . . 135.8(2) Y
B2 B3 B4 C30 . . . . 33.54(19) Y
C30 B3 B4 B9 . . . . -135.8(2) Y
B8 B3 B4 B9 . . . . -38.6(2) Y
B2 B3 B4 B9 . . . . -102.2(2) Y
C30 B3 B4 B5 . . . . -98.6(2) Y
B8 B3 B4 B5 . . . . -1.4(3) Y
B9 B3 B4 B5 . . . . 37.2(2) Y
B2 B3 B4 B5 . . . . -65.1(3) Y
C30 C29 B5 B6 . . . . 101.8(2) Y
B4 C29 B5 B6 . . . . 140.3(2) Y
B1 C29 B5 B6 . . . . 36.6(2) Y
P1 C29 B5 B6 . . . . -113.7(2) Y
C30 C29 B5 B9 . . . . -0.3(3) Y
B4 C29 B5 B9 . . . . 38.2(2) Y
B1 C29 B5 B9 . . . . -65.5(3) Y
B6 C29 B5 B9 . . . . -102.1(2) Y
P1 C29 B5 B9 . . . . 144.2(2) Y
C30 C29 B5 B10 . . . . 62.5(2) Y
B4 C29 B5 B10 . . . . 101.1(2) Y
B1 C29 B5 B10 . . . . -2.6(3) Y
B6 C29 B5 B10 . . . . -39.3(2) Y
P1 C29 B5 B10 . . . . -153.0(2) Y
C30 C29 B5 B4 . . . . -38.6(2) Y
B1 C29 B5 B4 . . . . -103.7(2) Y
B6 C29 B5 B4 . . . . -140.3(2) Y
P1 C29 B5 B4 . . . . 106.0(2) Y
C30 B4 B5 C29 . . . . 37.47(19) Y
B9 B4 B5 C29 . . . . 136.2(2) Y
B3 B4 B5 C29 . . . . 99.0(2) Y
C29 B4 B5 B6 . . . . -35.3(2) Y
C30 B4 B5 B6 . . . . 2.2(3) Y
B9 B4 B5 B6 . . . . 100.9(2) Y
B3 B4 B5 B6 . . . . 63.8(3) Y
C29 B4 B5 B9 . . . . -136.2(2) Y
C30 B4 B5 B9 . . . . -98.7(2) Y
B3 B4 B5 B9 . . . . -37.1(2) Y
C29 B4 B5 B10 . . . . -98.0(2) Y
C30 B4 B5 B10 . . . . -60.5(3) Y
B9 B4 B5 B10 . . . . 38.2(2) Y
B3 B4 B5 B10 . . . . 1.1(3) Y
B5 C29 B6 B10 . . . . 39.9(2) Y
C30 C29 B6 B10 . . . . -63.2(3) Y
B4 C29 B6 B10 . . . . 1.7(3) Y
B1 C29 B6 B10 . . . . -101.6(2) Y
P1 C29 B6 B10 . . . . 158.76(19) Y
C30 C29 B6 B5 . . . . -103.1(2) Y
B4 C29 B6 B5 . . . . -38.2(2) Y
B1 C29 B6 B5 . . . . -141.5(2) Y
P1 C29 B6 B5 . . . . 118.9(2) Y
B5 C29 B6 B1 . . . . 141.5(2) Y
C30 C29 B6 B1 . . . . 38.4(2) Y
B4 C29 B6 B1 . . . . 103.3(2) Y
P1 C29 B6 B1 . . . . -99.6(2) Y
B5 C29 B6 B7 . . . . 102.3(2) Y
C30 C29 B6 B7 . . . . -0.8(3) Y
B4 C29 B6 B7 . . . . 64.1(3) Y
B1 C29 B6 B7 . . . . -39.2(2) Y
P1 C29 B6 B7 . . . . -138.8(2) Y
B9 B5 B6 C29 . . . . 97.8(2) Y
B10 B5 B6 C29 . . . . 134.9(2) Y
B4 B5 B6 C29 . . . . 34.9(2) Y
C29 B5 B6 B10 . . . . -134.9(2) Y
B9 B5 B6 B10 . . . . -37.2(2) Y
B4 B5 B6 B10 . . . . -100.0(2) Y
C29 B5 B6 B1 . . . . -34.0(2) Y
B9 B5 B6 B1 . . . . 63.8(3) Y
B10 B5 B6 B1 . . . . 100.9(2) Y
B4 B5 B6 B1 . . . . 0.9(3) Y
C29 B5 B6 B7 . . . . -97.4(2) Y
B9 B5 B6 B7 . . . . 0.3(3) Y
B10 B5 B6 B7 . . . . 37.5(2) Y
B4 B5 B6 B7 . . . . -62.5(3) Y
C30 B1 B6 C29 . . . . -37.57(19) Y
B7 B1 B6 C29 . . . . -135.3(2) Y
B2 B1 B6 C29 . . . . -98.6(2) Y
C29 B1 B6 B10 . . . . 97.9(2) Y
C30 B1 B6 B10 . . . . 60.4(3) Y
B7 B1 B6 B10 . . . . -37.4(2) Y
B2 B1 B6 B10 . . . . -0.6(3) Y
C29 B1 B6 B5 . . . . 33.9(2) Y
C30 B1 B6 B5 . . . . -3.7(3) Y
B7 B1 B6 B5 . . . . -101.5(2) Y
B2 B1 B6 B5 . . . . -64.7(3) Y
C29 B1 B6 B7 . . . . 135.3(2) Y
C30 B1 B6 B7 . . . . 97.8(2) Y
B2 B1 B6 B7 . . . . 36.8(2) Y
C30 B2 B7 B8 . . . . 98.8(2) Y
B3 B2 B7 B8 . . . . 36.8(2) Y
B1 B2 B7 B8 . . . . 137.3(2) Y
C30 B2 B7 B10 . . . . 61.5(3) Y
B8 B2 B7 B10 . . . . -37.2(2) Y
B3 B2 B7 B10 . . . . -0.4(3) Y
B1 B2 B7 B10 . . . . 100.1(2) Y
C30 B2 B7 B1 . . . . -38.6(2) Y
B8 B2 B7 B1 . . . . -137.3(2) Y
B3 B2 B7 B1 . . . . -100.5(2) Y
C30 B2 B7 B6 . . . . -1.6(3) Y
B8 B2 B7 B6 . . . . -100.3(2) Y
B3 B2 B7 B6 . . . . -63.5(3) Y
B1 B2 B7 B6 . . . . 37.0(2) Y
C29 B1 B7 B8 . . . . 61.6(3) Y
C30 B1 B7 B8 . . . . -0.6(3) Y
B6 B1 B7 B8 . . . . 100.4(2) Y
B2 B1 B7 B8 . . . . -38.3(2) Y
C29 B1 B7 B10 . . . . -1.6(3) Y
C30 B1 B7 B10 . . . . -63.9(3) Y
B6 B1 B7 B10 . . . . 37.2(2) Y
B2 B1 B7 B10 . . . . -101.6(2) Y
C29 B1 B7 B2 . . . . 99.9(2) Y
C30 B1 B7 B2 . . . . 37.7(2) Y
B6 B1 B7 B2 . . . . 138.7(2) Y
C29 B1 B7 B6 . . . . -38.80(19) Y
C30 B1 B7 B6 . . . . -101.0(2) Y
B2 B1 B7 B6 . . . . -138.7(2) Y
C29 B6 B7 B8 . . . . -62.4(3) Y
B10 B6 B7 B8 . . . . 36.9(2) Y
B5 B6 B7 B8 . . . . -1.0(3) Y
B1 B6 B7 B8 . . . . -101.1(2) Y
C29 B6 B7 B10 . . . . -99.4(2) Y
B5 B6 B7 B10 . . . . -37.9(2) Y
B1 B6 B7 B10 . . . . -138.0(2) Y
C29 B6 B7 B2 . . . . 1.4(3) Y
B10 B6 B7 B2 . . . . 100.8(2) Y
B5 B6 B7 B2 . . . . 62.9(3) Y
B1 B6 B7 B2 . . . . -37.2(2) Y
C29 B6 B7 B1 . . . . 38.7(2) Y
B10 B6 B7 B1 . . . . 138.0(2) Y
B5 B6 B7 B1 . . . . 100.1(2) Y
B2 B7 B8 B10 . . . . -138.4(2) Y
B1 B7 B8 B10 . . . . -100.1(2) Y
B6 B7 B8 B10 . . . . -36.7(2) Y
B10 B7 B8 B3 . . . . 101.0(2) Y
B2 B7 B8 B3 . . . . -37.4(2) Y
B1 B7 B8 B3 . . . . 1.0(3) Y
B6 B7 B8 B3 . . . . 64.3(3) Y
B10 B7 B8 B2 . . . . 138.4(2) Y
B1 B7 B8 B2 . . . . 38.3(2) Y
B6 B7 B8 B2 . . . . 101.7(2) Y
B10 B7 B8 B9 . . . . 37.9(2) Y
B2 B7 B8 B9 . . . . -100.5(2) Y
B1 B7 B8 B9 . . . . -62.1(3) Y
B6 B7 B8 B9 . . . . 1.2(3) Y
C30 B3 B8 B7 . . . . -0.9(3) Y
B9 B3 B8 B7 . . . . -100.9(2) Y
B2 B3 B8 B7 . . . . 37.4(2) Y
B4 B3 B8 B7 . . . . -62.8(3) Y
C30 B3 B8 B10 . . . . 63.1(3) Y
B9 B3 B8 B10 . . . . -36.9(2) Y
B2 B3 B8 B10 . . . . 101.4(2) Y
B4 B3 B8 B10 . . . . 1.2(3) Y
C30 B3 B8 B2 . . . . -38.4(2) Y
B9 B3 B8 B2 . . . . -138.3(2) Y
B4 B3 B8 B2 . . . . -100.3(2) Y
C30 B3 B8 B9 . . . . 100.0(2) Y
B2 B3 B8 B9 . . . . 138.3(2) Y
B4 B3 B8 B9 . . . . 38.1(2) Y
C30 B2 B8 B7 . . . . -99.7(2) Y
B3 B2 B8 B7 . . . . -138.4(2) Y
B1 B2 B8 B7 . . . . -37.8(2) Y
C30 B2 B8 B10 . . . . -62.2(3) Y
B7 B2 B8 B10 . . . . 37.5(2) Y
B3 B2 B8 B10 . . . . -100.9(2) Y
B1 B2 B8 B10 . . . . -0.3(3) Y
C30 B2 B8 B3 . . . . 38.7(2) Y
B7 B2 B8 B3 . . . . 138.4(2) Y
B1 B2 B8 B3 . . . . 100.6(2) Y
C30 B2 B8 B9 . . . . 1.7(3) Y
B7 B2 B8 B9 . . . . 101.5(2) Y
B3 B2 B8 B9 . . . . -37.0(2) Y
B1 B2 B8 B9 . . . . 63.6(3) Y
C30 B3 B9 B4 . . . . 38.5(2) Y
B8 B3 B9 B4 . . . . 137.5(2) Y
B2 B3 B9 B4 . . . . 99.9(2) Y
C30 B3 B9 B5 . . . . 0.4(3) Y
B8 B3 B9 B5 . . . . 99.5(2) Y
B2 B3 B9 B5 . . . . 61.8(3) Y
B4 B3 B9 B5 . . . . -38.1(2) Y
C30 B3 B9 B10 . . . . -63.1(3) Y
B8 B3 B9 B10 . . . . 35.9(2) Y
B2 B3 B9 B10 . . . . -1.7(3) Y
B4 B3 B9 B10 . . . . -101.6(2) Y
C30 B3 B9 B8 . . . . -99.1(2) Y
B2 B3 B9 B8 . . . . -37.6(2) Y
B4 B3 B9 B8 . . . . -137.5(2) Y
C29 B4 B9 B3 . . . . -100.6(2) Y
C30 B4 B9 B3 . . . . -38.18(19) Y
B5 B4 B9 B3 . . . . -138.1(2) Y
C29 B4 B9 B5 . . . . 37.5(2) Y
C30 B4 B9 B5 . . . . 99.9(2) Y
B3 B4 B9 B5 . . . . 138.1(2) Y
C29 B4 B9 B10 . . . . -0.8(3) Y
C30 B4 B9 B10 . . . . 61.6(3) Y
B3 B4 B9 B10 . . . . 99.8(2) Y
B5 B4 B9 B10 . . . . -38.4(2) Y
C29 B4 B9 B8 . . . . -63.0(3) Y
C30 B4 B9 B8 . . . . -0.6(3) Y
B3 B4 B9 B8 . . . . 37.6(2) Y
B5 B4 B9 B8 . . . . -100.5(2) Y
C29 B5 B9 B3 . . . . 0.0(3) Y
B6 B5 B9 B3 . . . . -62.5(3) Y
B10 B5 B9 B3 . . . . -99.3(2) Y
B4 B5 B9 B3 . . . . 37.9(2) Y
C29 B5 B9 B4 . . . . -37.89(19) Y
B6 B5 B9 B4 . . . . -100.3(2) Y
B10 B5 B9 B4 . . . . -137.1(2) Y
C29 B5 B9 B10 . . . . 99.2(2) Y
B6 B5 B9 B10 . . . . 36.8(2) Y
B4 B5 B9 B10 . . . . 137.1(2) Y
C29 B5 B9 B8 . . . . 62.8(3) Y
B6 B5 B9 B8 . . . . 0.4(3) Y
B10 B5 B9 B8 . . . . -36.4(2) Y
B4 B5 B9 B8 . . . . 100.7(2) Y
B7 B8 B9 B3 . . . . 101.1(2) Y
B10 B8 B9 B3 . . . . 139.1(2) Y
B2 B8 B9 B3 . . . . 37.3(2) Y
B7 B8 B9 B4 . . . . 63.1(3) Y
B10 B8 B9 B4 . . . . 101.1(2) Y
B3 B8 B9 B4 . . . . -38.0(2) Y
B2 B8 B9 B4 . . . . -0.7(3) Y
B7 B8 B9 B5 . . . . -1.0(3) Y
B10 B8 B9 B5 . . . . 36.9(2) Y
B3 B8 B9 B5 . . . . -102.1(2) Y
B2 B8 B9 B5 . . . . -64.8(3) Y
B7 B8 B9 B10 . . . . -37.9(2) Y
B3 B8 B9 B10 . . . . -139.1(2) Y
B2 B8 B9 B10 . . . . -101.8(2) Y
B7 B8 B10 B6 . . . . 37.4(2) Y
B3 B8 B10 B6 . . . . -63.9(3) Y
B2 B8 B10 B6 . . . . -0.1(3) Y
B9 B8 B10 B6 . . . . -100.4(2) Y
B3 B8 B10 B7 . . . . -101.4(2) Y
B2 B8 B10 B7 . . . . -37.5(2) Y
B9 B8 B10 B7 . . . . -137.9(2) Y
B7 B8 B10 B5 . . . . 100.9(2) Y
B3 B8 B10 B5 . . . . -0.5(3) Y
B2 B8 B10 B5 . . . . 63.4(3) Y
B9 B8 B10 B5 . . . . -37.0(2) Y
B7 B8 B10 B9 . . . . 137.9(2) Y
B3 B8 B10 B9 . . . . 36.5(2) Y
B2 B8 B10 B9 . . . . 100.4(2) Y
C29 B6 B10 B8 . . . . 62.2(3) Y
B5 B6 B10 B8 . . . . 101.1(2) Y
B1 B6 B10 B8 . . . . 0.4(3) Y
B7 B6 B10 B8 . . . . -37.0(2) Y
C29 B6 B10 B7 . . . . 99.2(2) Y
B5 B6 B10 B7 . . . . 138.1(2) Y
B1 B6 B10 B7 . . . . 37.5(2) Y
C29 B6 B10 B5 . . . . -38.88(19) Y
B1 B6 B10 B5 . . . . -100.6(2) Y
B7 B6 B10 B5 . . . . -138.1(2) Y
C29 B6 B10 B9 . . . . -2.1(3) Y
B5 B6 B10 B9 . . . . 36.8(2) Y
B1 B6 B10 B9 . . . . -63.8(3) Y
B7 B6 B10 B9 . . . . -101.3(2) Y
B2 B7 B10 B8 . . . . 37.4(2) Y
B1 B7 B10 B8 . . . . 101.3(2) Y
B6 B7 B10 B8 . . . . 138.6(2) Y
B8 B7 B10 B6 . . . . -138.6(2) Y
B2 B7 B10 B6 . . . . -101.2(2) Y
B1 B7 B10 B6 . . . . -37.3(2) Y
B8 B7 B10 B5 . . . . -101.1(2) Y
B2 B7 B10 B5 . . . . -63.7(3) Y
B1 B7 B10 B5 . . . . 0.1(3) Y
B6 B7 B10 B5 . . . . 37.5(2) Y
B8 B7 B10 B9 . . . . -38.0(2) Y
B2 B7 B10 B9 . . . . -0.6(3) Y
B1 B7 B10 B9 . . . . 63.2(3) Y
B6 B7 B10 B9 . . . . 100.6(2) Y
C29 B5 B10 B8 . . . . -61.8(3) Y
B6 B5 B10 B8 . . . . -101.1(2) Y
B9 B5 B10 B8 . . . . 37.5(2) Y
B4 B5 B10 B8 . . . . -0.4(3) Y
C29 B5 B10 B6 . . . . 39.3(2) Y
B9 B5 B10 B6 . . . . 138.6(2) Y
B4 B5 B10 B6 . . . . 100.8(2) Y
C29 B5 B10 B7 . . . . 1.5(3) Y
B6 B5 B10 B7 . . . . -37.8(2) Y
B9 B5 B10 B7 . . . . 100.8(2) Y
B4 B5 B10 B7 . . . . 62.9(3) Y
C29 B5 B10 B9 . . . . -99.3(2) Y
B6 B5 B10 B9 . . . . -138.6(2) Y
B4 B5 B10 B9 . . . . -37.9(2) Y
B3 B9 B10 B8 . . . . -36.2(2) Y
B4 B9 B10 B8 . . . . -99.9(2) Y
B5 B9 B10 B8 . . . . -138.6(2) Y
B3 B9 B10 B6 . . . . 65.5(3) Y
B4 B9 B10 B6 . . . . 1.8(3) Y
B5 B9 B10 B6 . . . . -36.9(2) Y
B8 B9 B10 B6 . . . . 101.7(2) Y
B3 B9 B10 B7 . . . . 1.4(3) Y
B4 B9 B10 B7 . . . . -62.3(3) Y
B5 B9 B10 B7 . . . . -101.0(2) Y
B8 B9 B10 B7 . . . . 37.6(2) Y
B3 B9 B10 B5 . . . . 102.4(2) Y
B4 B9 B10 B5 . . . . 38.7(2) Y
B8 B9 B10 B5 . . . . 138.6(2) Y
CL2 CL1 C100 C100 3 . . 3 -172(5) Y
C100 CL1 C100 CL2 3 . . 3 172(5) Y
CL2 CL1 C100 CL1 3 . . 3 -172(5) Y
C100 CL1 C100 CL1 3 . . 3 0.000(1) Y
CL2 CL1 C100 CL2 3 . . . -173(4) Y
C100 CL1 C100 CL2 3 . . . -1.6(9) Y
CL1 CL2 C100 C100 3 . . 3 172(4) Y
CL1 CL2 C100 CL2 3 . . 3 172(4) Y
C100 CL2 C100 CL2 3 . . 3 0.002(2) Y
C100 CL2 C100 CL1 3 . . 3 -172(4) Y
CL1 CL2 C100 CL1 3 . . . 173(4) Y
C100 CL2 C100 CL1 3 . . . 1.6(9) Y



_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        30.51
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.087

_vrf_PLAT367_smp051              
;
PROBLEM: Long C(sp?)-C(sp?) Bond C29 - C30 1.72 Ang
RESPONSE:
This is not unusal for carboranes-P derivatives (according to CCDC database).
;


_vrf_GOODF01_smp051              
;
PROBLEM: The least squares goodness of fit parameter lies outside the range
0.80 <> 2.00. Goodness of fit given = 0.794
RESPONSE:
This is due to rather poor quality of data set (see after, PLAT026). The
absorption corrections and the weighting scheme were done adequately.
;

_vrf_PLAT026_smp051              
;
PROBLEM: Ratio Observed / Unique Reflections too Low 49 Perc.
RESPONSE:
Rather low number of observed reflections: this data set collected is the best
we could do with Mo radiation, given the quality of the weakly diffracting
crystals (many crystallization attempts).
;

_vrf_PLAT302_smp051              
;
PROBLEM: _G Note: Anion/Solvent Disorder ................... 100 Perc.
RESPONSE: The co-crystallized dichloromethane solvent molecule is modeled
as disordered over a crystallographic inversion center (50:50).
;

_vrf_PLAT860_smp051              
;
PROBLEM: _G Note: Number of Least-Squares Restraints ....... 6
RESPONSE: DFIX and DANg restraints were applied to model the disordered
DCM molecule.
;


data_smp07
_database_code_depnum_ccdc_archive 'CCDC 839636'
#TrackingRef 'final_smp07.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H34 B10 Fe2 O4 P2 S2'
_chemical_formula_sum            'C36 H34 B10 Fe2 O4 P2 S2'
_chemical_formula_weight         876.49
_chemical_compound_source        'Synthesized by the authors. See text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           Orthorhombic
_symmetry_space_group_name_H-M   P212121
_symmetry_space_group_name_hall  'P 2ac 2ab'

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

_cell_length_a                   11.7275(12)
_cell_length_b                   16.8802(18)
_cell_length_c                   20.134(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3985.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    5109
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      18.96

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1784
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_Type   multi-scan
_exptl_absorpt_correction_T_min  0.8352
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'

_exptl_special_details           
;
X-ray crystallographic data were collected from a single crystal
sample, which was mounted on a loop fiber. The crystal-to-detector distance
was 5.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 10.0 degree
scan in 33 frames over three different parts of the reciprocal space
(99 frames total).
;

_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'X-ray Sealed tube'
_diffrn_radiation_monochromator  Graphite
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            76102
_diffrn_reflns_av_R_equivalents  0.133
_diffrn_reflns_av_sigmaI/netI    0.1710
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         30.51
_reflns_number_total             12033
_reflns_number_gt                6196
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'APEX2 (Bruker AXS, 1)'
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, )'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, )'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0421P)^2^] where P=(Fo^2^+2Fc^2^)/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_abs_structure_details 'Flack H D (1983), 5337 Friedel Pairs'
_chemical_absolute_configuration rmad
_refine_ls_abs_structure_Flack   0.011(16)
_refine_ls_number_reflns         12033
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1056
_refine_ls_wR_factor_gt          0.0945
_refine_ls_goodness_of_fit_ref   0.775
_refine_ls_restrained_S_all      0.775
_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 0.25140(5) -0.16358(3) 0.26547(3) 0.02982(15) Uani 1 1 d . . .
Fe2 Fe 0.21037(5) -0.04013(3) 0.32946(3) 0.02482(14) Uani 1 1 d . . .
O1 O 0.3408(3) -0.24714(18) 0.14801(16) 0.0417(8) Uani 1 1 d . . .
O2 O 0.0275(3) -0.23799(18) 0.27603(17) 0.0488(9) Uani 1 1 d . . .
O3 O 0.3324(3) -0.27223(19) 0.36826(18) 0.0601(11) Uani 1 1 d . . .
O4 O 0.2617(3) -0.11469(15) 0.45574(14) 0.0362(7) Uani 1 1 d . . .
P1 P 0.02731(9) -0.02104(6) 0.34685(5) 0.0237(2) Uani 1 1 d . . .
P2 P 0.25635(9) 0.07831(5) 0.36559(5) 0.0228(2) Uani 1 1 d . . .
S1 S 0.18413(9) -0.05022(6) 0.21715(5) 0.0297(3) Uani 1 1 d . . .
S2 S 0.38947(9) -0.07686(6) 0.29750(6) 0.0307(3) Uani 1 1 d . . .
C1 C 0.3086(4) -0.2144(2) 0.1927(2) 0.0324(10) Uani 1 1 d . . .
C2 C 0.1152(4) -0.2071(2) 0.2703(2) 0.0347(10) Uani 1 1 d . . .
C3 C 0.3002(4) -0.2298(2) 0.3268(2) 0.0401(11) Uani 1 1 d . . .
C4 C 0.2372(4) -0.0840(2) 0.4058(2) 0.0277(9) Uani 1 1 d . . .
C5 C -0.0630(3) -0.0075(2) 0.2733(2) 0.0259(9) Uani 1 1 d . . .
C6 C -0.0686(4) 0.0609(2) 0.2355(2) 0.0371(11) Uani 1 1 d . . .
H6 H -0.0286 0.1067 0.2501 0.045 Uiso 1 1 calc R . .
C7 C -0.1305(4) 0.0649(3) 0.1770(2) 0.0469(13) Uani 1 1 d . . .
H7 H -0.1334 0.1129 0.1526 0.056 Uiso 1 1 calc R . .
C8 C -0.1885(4) -0.0018(3) 0.1542(2) 0.0434(12) Uani 1 1 d . . .
H8 H -0.2335 0.0007 0.1151 0.052 Uiso 1 1 calc R . .
C9 C -0.1796(4) -0.0704(3) 0.1888(2) 0.0445(12) Uani 1 1 d . . .
H9 H -0.2151 -0.1170 0.1723 0.053 Uiso 1 1 calc R . .
C10 C -0.1198(4) -0.0737(3) 0.2475(2) 0.0359(11) Uani 1 1 d . . .
H10 H -0.1170 -0.1223 0.2713 0.043 Uiso 1 1 calc R . .
C11 C -0.0610(4) -0.0919(2) 0.3938(2) 0.0277(10) Uani 1 1 d . . .
C12 C -0.1793(4) -0.0808(2) 0.3982(2) 0.0357(11) Uani 1 1 d . . .
H12 H -0.2140 -0.0377 0.3756 0.043 Uiso 1 1 calc R . .
C13 C -0.2463(4) -0.1324(2) 0.4353(2) 0.0408(11) Uani 1 1 d . . .
H13 H -0.3263 -0.1242 0.4383 0.049 Uiso 1 1 calc R . .
C14 C -0.1967(5) -0.1955(3) 0.4676(2) 0.0537(15) Uani 1 1 d . . .
H14 H -0.2422 -0.2300 0.4938 0.064 Uiso 1 1 calc R . .
C15 C -0.0804(5) -0.2086(3) 0.4619(2) 0.0467(13) Uani 1 1 d . . .
H15 H -0.0468 -0.2530 0.4832 0.056 Uiso 1 1 calc R . .
C16 C -0.0132(4) -0.1575(3) 0.4253(2) 0.0395(11) Uani 1 1 d . . .
H16 H 0.0663 -0.1672 0.4216 0.047 Uiso 1 1 calc R . .
C17 C 0.2922(3) 0.1611(2) 0.31062(18) 0.0222(8) Uani 1 1 d . . .
C18 C 0.2502(3) 0.1619(2) 0.24710(19) 0.0291(9) Uani 1 1 d . . .
H18 H 0.2020 0.1199 0.2329 0.035 Uiso 1 1 calc R . .
C19 C 0.2764(4) 0.2224(2) 0.2029(2) 0.0311(10) Uani 1 1 d . . .
H19 H 0.2450 0.2228 0.1594 0.037 Uiso 1 1 calc R . .
C20 C 0.3493(4) 0.2824(2) 0.2235(2) 0.0351(11) Uani 1 1 d . . .
H20 H 0.3698 0.3234 0.1935 0.042 Uiso 1 1 calc R . .
C21 C 0.3918(3) 0.2828(2) 0.2869(2) 0.0302(10) Uani 1 1 d . . .
H21 H 0.4409 0.3244 0.3008 0.036 Uiso 1 1 calc R . .
C22 C 0.3636(3) 0.2231(2) 0.3307(2) 0.0261(9) Uani 1 1 d . . .
H22 H 0.3928 0.2241 0.3747 0.031 Uiso 1 1 calc R . .
C23 C 0.3803(3) 0.0731(2) 0.4199(2) 0.0230(9) Uani 1 1 d . . .
C24 C 0.4873(3) 0.0776(2) 0.3889(2) 0.0277(10) Uani 1 1 d . . .
H24 H 0.4918 0.0885 0.3427 0.033 Uiso 1 1 calc R . .
C25 C 0.5854(4) 0.0664(2) 0.4247(2) 0.0312(10) Uani 1 1 d . . .
H25 H 0.6571 0.0708 0.4030 0.037 Uiso 1 1 calc R . .
C26 C 0.5820(4) 0.0489(2) 0.4917(2) 0.0369(11) Uani 1 1 d . . .
H26 H 0.6505 0.0411 0.5159 0.044 Uiso 1 1 calc R . .
C27 C 0.4769(4) 0.0429(2) 0.5230(2) 0.0346(10) Uani 1 1 d . . .
H27 H 0.4730 0.0312 0.5692 0.042 Uiso 1 1 calc R . .
C28 C 0.3775(3) 0.0540(2) 0.4868(2) 0.0276(9) Uani 1 1 d . . .
H28 H 0.3059 0.0483 0.5083 0.033 Uiso 1 1 calc R . .
C29 C 0.0086(3) 0.0715(2) 0.40048(19) 0.0243(9) Uani 1 1 d . . .
C30 C 0.1346(3) 0.1209(2) 0.4151(2) 0.0246(9) Uani 1 1 d . . .
C31 C 0.3136(4) -0.0096(2) 0.1851(2) 0.0308(10) Uani 1 1 d . . .
C32 C 0.3178(4) 0.0352(2) 0.1275(2) 0.0353(10) Uani 1 1 d . . .
H32 H 0.2520 0.0414 0.1005 0.042 Uiso 1 1 calc R . .
C33 C 0.4211(4) 0.0711(3) 0.1100(2) 0.0440(13) Uani 1 1 d . . .
H33 H 0.4252 0.1032 0.0713 0.053 Uiso 1 1 calc R . .
C34 C 0.5162(4) 0.0601(3) 0.1481(2) 0.0450(13) Uani 1 1 d . . .
H34 H 0.5857 0.0846 0.1354 0.054 Uiso 1 1 calc R . .
C35 C 0.5133(4) 0.0135(3) 0.2057(2) 0.0402(12) Uani 1 1 d . . .
H35 H 0.5796 0.0056 0.2320 0.048 Uiso 1 1 calc R . .
C36 C 0.4085(3) -0.0212(2) 0.2231(2) 0.0298(10) Uani 1 1 d . . .
B1 B 0.0335(4) 0.1633(3) 0.3643(2) 0.0236(10) Uani 1 1 d . . .
H1A H 0.0466 0.1726 0.3097 0.028 Uiso 1 1 calc R . .
B2 B 0.1074(4) 0.2199(3) 0.4245(2) 0.0278(11) Uani 1 1 d . . .
H2A H 0.1685 0.2676 0.4094 0.033 Uiso 1 1 calc R . .
B3 B 0.1339(4) 0.1598(3) 0.4943(2) 0.0272(11) Uani 1 1 d . . .
H3A H 0.2120 0.1676 0.5256 0.033 Uiso 1 1 calc R . .
B4 B 0.0747(4) 0.0647(3) 0.4768(2) 0.0285(11) Uani 1 1 d . . .
H4A H 0.1149 0.0088 0.4957 0.034 Uiso 1 1 calc R . .
B5 B -0.0738(4) 0.0758(3) 0.4695(2) 0.0285(11) Uani 1 1 d . . .
H5A H -0.1337 0.0275 0.4848 0.034 Uiso 1 1 calc R . .
B6 B -0.1013(4) 0.1359(3) 0.3990(2) 0.0281(11) Uani 1 1 d . . .
H6A H -0.1787 0.1276 0.3672 0.034 Uiso 1 1 calc R . .
B7 B -0.0425(4) 0.2314(3) 0.4156(2) 0.0284(11) Uani 1 1 d . . .
H7A H -0.0816 0.2867 0.3949 0.034 Uiso 1 1 calc R . .
B8 B 0.0211(4) 0.2285(3) 0.4958(2) 0.0295(11) Uani 1 1 d . . .
H8A H 0.0240 0.2821 0.5285 0.035 Uiso 1 1 calc R . .
B9 B 0.0012(4) 0.1311(3) 0.5288(2) 0.0275(11) Uani 1 1 d . . .
H9A H -0.0090 0.1196 0.5833 0.033 Uiso 1 1 calc R . .
B10 B -0.1083(4) 0.1773(3) 0.4804(2) 0.0289(11) Uani 1 1 d . . .
H10A H -0.1909 0.1971 0.5028 0.035 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0338(3) 0.0169(3) 0.0388(4) -0.0035(3) 0.0013(3) 0.0006(3)
Fe2 0.0270(3) 0.0152(3) 0.0322(3) -0.0014(2) 0.0008(3) 0.0014(2)
O1 0.044(2) 0.0336(18) 0.048(2) -0.0100(16) 0.0082(17) 0.0015(15)
O2 0.043(2) 0.0334(18) 0.070(2) -0.0162(17) 0.0086(19) -0.0059(16)
O3 0.090(3) 0.0313(19) 0.059(2) 0.0017(18) -0.010(2) 0.0171(19)
O4 0.045(2) 0.0244(15) 0.0395(19) 0.0008(13) -0.0047(16) 0.0016(15)
P1 0.0276(6) 0.0138(5) 0.0297(6) -0.0014(4) 0.0013(5) -0.0011(4)
P2 0.0233(5) 0.0163(4) 0.0288(6) -0.0001(4) 0.0013(5) 0.0010(5)
S1 0.0318(6) 0.0207(5) 0.0366(7) -0.0024(5) 0.0016(5) 0.0002(4)
S2 0.0290(6) 0.0222(5) 0.0410(7) -0.0057(5) 0.0012(5) 0.0029(5)
C1 0.031(3) 0.027(2) 0.038(3) 0.000(2) -0.001(2) -0.0031(19)
C2 0.035(3) 0.020(2) 0.050(3) -0.007(2) 0.008(2) -0.0013(19)
C3 0.053(3) 0.024(2) 0.043(3) -0.004(2) -0.003(3) 0.003(2)
C4 0.033(2) 0.024(2) 0.027(2) -0.0072(17) 0.002(2) -0.0003(19)
C5 0.025(2) 0.022(2) 0.031(2) -0.0044(18) 0.0006(19) 0.0002(16)
C6 0.053(3) 0.018(2) 0.041(3) -0.0025(19) -0.010(2) -0.0012(19)
C7 0.069(3) 0.032(3) 0.041(3) -0.008(2) -0.012(3) 0.011(2)
C8 0.031(3) 0.057(3) 0.043(3) -0.015(3) -0.004(2) 0.008(2)
C9 0.047(3) 0.042(3) 0.044(3) -0.007(2) -0.003(2) -0.016(2)
C10 0.047(3) 0.028(2) 0.034(3) -0.0056(19) 0.002(2) -0.012(2)
C11 0.033(3) 0.020(2) 0.031(2) -0.0038(17) 0.0023(19) -0.0057(18)
C12 0.044(3) 0.021(2) 0.042(3) -0.0041(19) 0.015(2) -0.007(2)
C13 0.038(3) 0.036(2) 0.048(3) -0.011(2) 0.015(2) -0.013(2)
C14 0.079(4) 0.043(3) 0.038(3) 0.001(2) 0.015(3) -0.034(3)
C15 0.058(4) 0.035(3) 0.047(3) 0.014(2) -0.005(3) -0.015(2)
C16 0.047(3) 0.027(2) 0.045(3) 0.006(2) -0.008(2) -0.010(2)
C17 0.023(2) 0.0178(18) 0.026(2) -0.0009(16) 0.0007(17) 0.0020(17)
C18 0.029(2) 0.0195(17) 0.039(3) 0.0014(17) 0.002(2) -0.0017(19)
C19 0.041(3) 0.024(2) 0.028(2) 0.0020(17) -0.003(2) 0.0023(19)
C20 0.039(3) 0.023(2) 0.043(3) 0.009(2) 0.006(2) -0.0019(19)
C21 0.028(2) 0.018(2) 0.045(3) 0.0066(19) -0.005(2) -0.0025(17)
C22 0.026(2) 0.0185(19) 0.033(2) -0.0014(18) -0.004(2) 0.0018(16)
C23 0.027(2) 0.0113(17) 0.030(2) -0.0029(17) -0.0011(19) -0.0007(17)
C24 0.033(3) 0.0154(19) 0.035(3) -0.0024(17) 0.002(2) 0.0014(18)
C25 0.025(2) 0.023(2) 0.045(3) -0.003(2) 0.001(2) -0.0002(18)
C26 0.033(3) 0.025(2) 0.053(3) 0.000(2) -0.010(2) 0.003(2)
C27 0.039(3) 0.026(2) 0.039(3) 0.003(2) -0.003(2) 0.002(2)
C28 0.026(2) 0.023(2) 0.035(3) -0.0029(18) -0.0016(19) 0.0001(18)
C29 0.025(2) 0.0181(19) 0.029(2) 0.0008(17) 0.0029(18) -0.0021(17)
C30 0.023(2) 0.020(2) 0.031(3) -0.0020(18) 0.0018(19) -0.0013(17)
C31 0.035(3) 0.022(2) 0.035(3) -0.0083(18) 0.009(2) -0.0059(18)
C32 0.045(3) 0.024(2) 0.037(3) -0.009(2) 0.005(2) -0.002(2)
C33 0.062(4) 0.027(2) 0.042(3) -0.005(2) 0.015(3) -0.005(2)
C34 0.048(3) 0.028(3) 0.059(3) -0.014(2) 0.023(3) -0.010(2)
C35 0.036(3) 0.034(2) 0.051(3) -0.016(2) 0.008(2) -0.004(2)
C36 0.034(3) 0.020(2) 0.036(3) -0.0042(18) 0.012(2) -0.0026(17)
B1 0.021(2) 0.018(2) 0.032(3) 0.001(2) -0.005(2) 0.0020(19)
B2 0.033(3) 0.013(2) 0.038(3) -0.005(2) -0.003(2) 0.002(2)
B3 0.029(3) 0.020(2) 0.032(3) -0.007(2) -0.002(2) 0.000(2)
B4 0.034(3) 0.022(2) 0.030(3) 0.001(2) -0.002(2) -0.001(2)
B5 0.027(3) 0.021(2) 0.037(3) -0.004(2) 0.005(2) -0.002(2)
B6 0.027(3) 0.019(2) 0.038(3) 0.000(2) 0.001(2) 0.006(2)
B7 0.026(3) 0.018(2) 0.041(3) -0.004(2) 0.002(2) 0.002(2)
B8 0.033(3) 0.019(2) 0.036(3) -0.003(2) 0.006(2) -0.001(2)
B9 0.031(3) 0.019(2) 0.033(3) -0.003(2) 0.002(2) 0.002(2)
B10 0.028(3) 0.023(2) 0.036(3) -0.007(2) 0.003(2) 0.002(2)

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



loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Fe1 C2 . . 1.761(5) Y
Fe1 C3 . . 1.762(5) Y
Fe1 C1 . . 1.825(5) Y
Fe1 S2 . . 2.2762(12) Y
Fe1 S1 . . 2.2870(12) Y
Fe1 Fe2 . . 2.4968(8) Y
Fe2 C4 . . 1.735(4) Y
Fe2 P2 . . 2.1948(11) Y
Fe2 P1 . . 2.1989(12) Y
Fe2 S2 . . 2.2826(12) Y
Fe2 S1 . . 2.2885(12) Y
O1 C1 . . 1.122(5) Y
O2 C2 . . 1.159(5) Y
O3 C3 . . 1.162(5) Y
O4 C4 . . 1.167(4) Y
P1 C5 . . 1.834(4) Y
P1 C11 . . 1.843(4) Y
P1 C29 . . 1.911(4) Y
P2 C23 . . 1.821(4) Y
P2 C17 . . 1.831(4) Y
P2 C30 . . 1.883(4) Y
S1 C31 . . 1.787(4) Y
S2 C36 . . 1.782(4) Y
C5 C6 . . 1.385(5) Y
C5 C10 . . 1.402(5) Y
C6 C7 . . 1.385(6) Y
C6 H6 . . 0.95 ?
C7 C8 . . 1.393(6) Y
C7 H7 . . 0.95 ?
C8 C9 . . 1.356(6) Y
C8 H8 . . 0.95 ?
C9 C10 . . 1.375(6) Y
C9 H9 . . 0.95 ?
C10 H10 . . 0.95 ?
C11 C16 . . 1.394(6) Y
C11 C12 . . 1.402(6) Y
C12 C13 . . 1.391(6) Y
C12 H12 . . 0.95 ?
C13 C14 . . 1.376(7) Y
C13 H13 . . 0.95 ?
C14 C15 . . 1.387(7) Y
C14 H14 . . 0.95 ?
C15 C16 . . 1.381(6) Y
C15 H15 . . 0.95 ?
C16 H16 . . 0.95 ?
C17 C18 . . 1.370(5) Y
C17 C22 . . 1.401(5) Y
C18 C19 . . 1.390(5) Y
C18 H18 . . 0.95 ?
C19 C20 . . 1.388(5) Y
C19 H19 . . 0.95 ?
C20 C21 . . 1.370(6) Y
C20 H20 . . 0.95 ?
C21 C22 . . 1.379(5) Y
C21 H21 . . 0.95 ?
C22 H22 . . 0.95 ?
C23 C28 . . 1.384(5) Y
C23 C24 . . 1.405(5) Y
C24 C25 . . 1.370(5) Y
C24 H24 . . 0.95 ?
C25 C26 . . 1.382(6) Y
C25 H25 . . 0.95 ?
C26 C27 . . 1.389(6) Y
C26 H26 . . 0.95 ?
C27 C28 . . 1.388(5) Y
C27 H27 . . 0.95 ?
C28 H28 . . 0.95 ?
C29 B6 . . 1.687(6) Y
C29 B5 . . 1.693(6) Y
C29 C30 . . 1.722(5) Y
C29 B4 . . 1.726(6) Y
C29 B1 . . 1.738(6) Y
C30 B2 . . 1.712(6) Y
C30 B4 . . 1.715(6) Y
C30 B1 . . 1.722(6) Y
C30 B3 . . 1.725(6) Y
C31 C36 . . 1.365(5) Y
C31 C32 . . 1.385(6) Y
C32 C33 . . 1.400(6) Y
C32 H32 . . 0.95 ?
C33 C34 . . 1.367(6) Y
C33 H33 . . 0.95 ?
C34 C35 . . 1.402(6) Y
C34 H34 . . 0.95 ?
C35 C36 . . 1.406(5) Y
C35 H35 . . 0.95 ?
B1 B2 . . 1.770(6) Y
B1 B7 . . 1.784(6) Y
B1 B6 . . 1.789(7) Y
B1 H1a . . 1.12 ?
B2 B3 . . 1.761(7) Y
B2 B8 . . 1.763(7) Y
B2 B7 . . 1.777(7) Y
B2 H2a . . 1.12 ?
B3 B8 . . 1.760(6) Y
B3 B9 . . 1.772(7) Y
B3 B4 . . 1.784(6) Y
B3 H3a . . 1.12 ?
B4 B5 . . 1.758(7) Y
B4 B9 . . 1.760(6) Y
B4 H4a . . 1.12 ?
B5 B9 . . 1.753(7) Y
B5 B6 . . 1.774(7) Y
B5 B10 . . 1.774(6) Y
B5 H5a . . 1.12 ?
B6 B10 . . 1.783(7) Y
B6 B7 . . 1.785(6) Y
B6 H6a . . 1.12 ?
B7 B10 . . 1.771(7) Y
B7 B8 . . 1.780(7) Y
B7 H7a . . 1.12 ?
B8 B10 . . 1.774(7) Y
B8 B9 . . 1.788(6) Y
B8 H8a . . 1.12 ?
B9 B10 . . 1.790(7) Y
B9 H9a . . 1.12 ?
B10 H10a . . 1.12 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 FE1 C3 . . . 89.5(2) Y
C2 FE1 C1 . . . 100.5(2) Y
C3 FE1 C1 . . . 98.4(2) Y
C2 FE1 S2 . . . 153.91(14) Y
C3 FE1 S2 . . . 88.79(15) Y
C1 FE1 S2 . . . 105.55(14) Y
C2 FE1 S1 . . . 93.39(14) Y
C3 FE1 S1 . . . 160.30(15) Y
C1 FE1 S1 . . . 100.26(14) Y
S2 FE1 S1 . . . 80.08(4) Y
C2 FE1 FE2 . . . 98.33(13) Y
C3 FE1 FE2 . . . 103.34(14) Y
C1 FE1 FE2 . . . 151.28(13) Y
S2 FE1 FE2 . . . 56.91(3) Y
S1 FE1 FE2 . . . 56.96(3) Y
C4 FE2 P2 . . . 92.91(13) Y
C4 FE2 P1 . . . 95.67(14) Y
P2 FE2 P1 . . . 93.07(4) Y
C4 FE2 S2 . . . 88.09(14) Y
P2 FE2 S2 . . . 96.59(4) Y
P1 FE2 S2 . . . 169.45(5) Y
C4 FE2 S1 . . . 150.22(13) Y
P2 FE2 S1 . . . 115.37(4) Y
P1 FE2 S1 . . . 92.12(4) Y
S2 FE2 S1 . . . 79.92(4) Y
C4 FE2 FE1 . . . 93.77(13) Y
P2 FE2 FE1 . . . 152.13(4) Y
P1 FE2 FE1 . . . 113.12(4) Y
S2 FE2 FE1 . . . 56.67(3) Y
S1 FE2 FE1 . . . 56.90(3) Y
C5 P1 C11 . . . 99.82(18) Y
C5 P1 C29 . . . 106.70(17) Y
C11 P1 C29 . . . 100.09(17) Y
C5 P1 FE2 . . . 116.98(13) Y
C11 P1 FE2 . . . 122.38(14) Y
C29 P1 FE2 . . . 108.79(13) Y
C23 P2 C17 . . . 102.51(18) Y
C23 P2 C30 . . . 107.80(18) Y
C17 P2 C30 . . . 101.69(17) Y
C23 P2 FE2 . . . 110.57(12) Y
C17 P2 FE2 . . . 123.44(13) Y
C30 P2 FE2 . . . 109.66(13) Y
C31 S1 FE1 . . . 100.47(14) Y
C31 S1 FE2 . . . 102.39(14) Y
FE1 S1 FE2 . . . 66.14(4) Y
C36 S2 FE1 . . . 100.96(14) Y
C36 S2 FE2 . . . 102.05(14) Y
FE1 S2 FE2 . . . 66.42(4) Y
O1 C1 FE1 . . . 177.8(4) Y
O2 C2 FE1 . . . 176.6(4) Y
O3 C3 FE1 . . . 178.5(4) Y
O4 C4 FE2 . . . 176.0(4) Y
C6 C5 C10 . . . 116.0(4) Y
C6 C5 P1 . . . 125.1(3) Y
C10 C5 P1 . . . 118.3(3) Y
C5 C6 C7 . . . 122.2(4) Y
C5 C6 H6 . . . 118.9 ?
C7 C6 H6 . . . 118.9 ?
C6 C7 C8 . . . 119.8(4) Y
C6 C7 H7 . . . 120.1 ?
C8 C7 H7 . . . 120.1 ?
C9 C8 C7 . . . 118.9(4) Y
C9 C8 H8 . . . 120.5 ?
C7 C8 H8 . . . 120.5 ?
C8 C9 C10 . . . 121.0(4) Y
C8 C9 H9 . . . 119.5 ?
C10 C9 H9 . . . 119.5 ?
C9 C10 C5 . . . 122.0(4) Y
C9 C10 H10 . . . 119 ?
C5 C10 H10 . . . 119 ?
C16 C11 C12 . . . 118.4(4) Y
C16 C11 P1 . . . 121.5(3) Y
C12 C11 P1 . . . 120.1(3) Y
C13 C12 C11 . . . 120.7(4) Y
C13 C12 H12 . . . 119.7 ?
C11 C12 H12 . . . 119.7 ?
C14 C13 C12 . . . 119.9(5) Y
C14 C13 H13 . . . 120 ?
C12 C13 H13 . . . 120 ?
C13 C14 C15 . . . 120.0(4) Y
C13 C14 H14 . . . 120 ?
C15 C14 H14 . . . 120 ?
C16 C15 C14 . . . 120.4(5) Y
C16 C15 H15 . . . 119.8 ?
C14 C15 H15 . . . 119.8 ?
C15 C16 C11 . . . 120.6(5) Y
C15 C16 H16 . . . 119.7 ?
C11 C16 H16 . . . 119.7 ?
C18 C17 C22 . . . 118.5(4) Y
C18 C17 P2 . . . 119.3(3) Y
C22 C17 P2 . . . 122.2(3) Y
C17 C18 C19 . . . 121.7(4) Y
C17 C18 H18 . . . 119.1 ?
C19 C18 H18 . . . 119.1 ?
C20 C19 C18 . . . 118.7(4) Y
C20 C19 H19 . . . 120.7 ?
C18 C19 H19 . . . 120.7 ?
C21 C20 C19 . . . 120.5(4) Y
C21 C20 H20 . . . 119.8 ?
C19 C20 H20 . . . 119.8 ?
C20 C21 C22 . . . 120.2(4) Y
C20 C21 H21 . . . 119.9 ?
C22 C21 H21 . . . 119.9 ?
C21 C22 C17 . . . 120.4(4) Y
C21 C22 H22 . . . 119.8 ?
C17 C22 H22 . . . 119.8 ?
C28 C23 C24 . . . 117.8(4) Y
C28 C23 P2 . . . 125.2(3) Y
C24 C23 P2 . . . 116.3(3) Y
C25 C24 C23 . . . 120.6(4) Y
C25 C24 H24 . . . 119.7 ?
C23 C24 H24 . . . 119.7 ?
C24 C25 C26 . . . 121.2(4) Y
C24 C25 H25 . . . 119.4 ?
C26 C25 H25 . . . 119.4 ?
C25 C26 C27 . . . 119.1(4) Y
C25 C26 H26 . . . 120.5 ?
C27 C26 H26 . . . 120.5 ?
C28 C27 C26 . . . 119.7(4) Y
C28 C27 H27 . . . 120.1 ?
C26 C27 H27 . . . 120.1 ?
C23 C28 C27 . . . 121.5(4) Y
C23 C28 H28 . . . 119.2 ?
C27 C28 H28 . . . 119.2 ?
B6 C29 B5 . . . 63.3(3) Y
B6 C29 C30 . . . 110.3(3) Y
B5 C29 C30 . . . 109.2(3) Y
B6 C29 B4 . . . 113.7(3) Y
B5 C29 B4 . . . 61.9(3) Y
C30 C29 B4 . . . 59.6(2) Y
B6 C29 B1 . . . 63.0(3) Y
B5 C29 B1 . . . 113.7(3) Y
C30 C29 B1 . . . 59.7(2) Y
B4 C29 B1 . . . 110.9(3) Y
B6 C29 P1 . . . 127.2(3) Y
B5 C29 P1 . . . 124.3(3) Y
C30 C29 P1 . . . 113.1(2) Y
B4 C29 P1 . . . 113.4(3) Y
B1 C29 P1 . . . 118.2(3) Y
B2 C30 B4 . . . 112.5(3) Y
B2 C30 B1 . . . 62.0(3) Y
B4 C30 B1 . . . 112.3(3) Y
B2 C30 C29 . . . 109.4(3) Y
B4 C30 C29 . . . 60.3(2) Y
B1 C30 C29 . . . 60.6(2) Y
B2 C30 B3 . . . 61.6(3) Y
B4 C30 B3 . . . 62.5(3) Y
B1 C30 B3 . . . 112.8(3) Y
C29 C30 B3 . . . 109.7(3) Y
B2 C30 P2 . . . 124.9(3) Y
B4 C30 P2 . . . 118.9(3) Y
B1 C30 P2 . . . 111.5(3) Y
C29 C30 P2 . . . 112.1(2) Y
B3 C30 P2 . . . 129.6(3) Y
C36 C31 C32 . . . 121.3(4) Y
C36 C31 S1 . . . 115.8(3) Y
C32 C31 S1 . . . 122.8(3) Y
C31 C32 C33 . . . 118.5(4) Y
C31 C32 H32 . . . 120.7 ?
C33 C32 H32 . . . 120.7 ?
C34 C33 C32 . . . 120.4(4) Y
C34 C33 H33 . . . 119.8 ?
C32 C33 H33 . . . 119.8 ?
C33 C34 C35 . . . 121.4(4) Y
C33 C34 H34 . . . 119.3 ?
C35 C34 H34 . . . 119.3 ?
C34 C35 C36 . . . 117.4(4) Y
C34 C35 H35 . . . 121.3 ?
C36 C35 H35 . . . 121.3 ?
C31 C36 C35 . . . 120.9(4) Y
C31 C36 S2 . . . 116.4(3) Y
C35 C36 S2 . . . 122.6(4) Y
C30 B1 C29 . . . 59.7(2) Y
C30 B1 B2 . . . 58.7(2) Y
C29 B1 B2 . . . 106.1(3) Y
C30 B1 B7 . . . 105.6(3) Y
C29 B1 B7 . . . 104.4(3) Y
B2 B1 B7 . . . 60.0(3) Y
C30 B1 B6 . . . 105.6(3) Y
C29 B1 B6 . . . 57.1(2) Y
B2 B1 B6 . . . 107.7(3) Y
B7 B1 B6 . . . 59.9(3) Y
C30 B1 H1A . . . 123.1 ?
C29 B1 H1A . . . 124 ?
B2 B1 H1A . . . 121.9 ?
B7 B1 H1A . . . 123.1 ?
B6 B1 H1A . . . 122.7 ?
C30 B2 B3 . . . 59.5(2) Y
C30 B2 B8 . . . 106.1(3) Y
B3 B2 B8 . . . 59.9(3) Y
C30 B2 B1 . . . 59.3(2) Y
B3 B2 B1 . . . 108.8(3) Y
B8 B2 B1 . . . 108.7(3) Y
C30 B2 B7 . . . 106.3(3) Y
B3 B2 B7 . . . 108.6(4) Y
B8 B2 B7 . . . 60.4(3) Y
B1 B2 B7 . . . 60.4(3) Y
C30 B2 H2A . . . 123.6 ?
B3 B2 H2A . . . 121.2 ?
B8 B2 H2A . . . 121.9 ?
B1 B2 H2A . . . 121 ?
B7 B2 H2A . . . 121.7 ?
C30 B3 B8 . . . 105.7(3) Y
C30 B3 B2 . . . 58.8(2) Y
B8 B3 B2 . . . 60.1(3) Y
C30 B3 B9 . . . 105.2(3) Y
B8 B3 B9 . . . 60.8(3) Y
B2 B3 B9 . . . 108.4(3) Y
C30 B3 B4 . . . 58.5(2) Y
B8 B3 B4 . . . 107.7(3) Y
B2 B3 B4 . . . 107.0(3) Y
B9 B3 B4 . . . 59.3(3) Y
C30 B3 H3A . . . 124.2 ?
B8 B3 H3A . . . 121.8 ?
B2 B3 H3A . . . 121.7 ?
B9 B3 H3A . . . 122 ?
B4 B3 H3A . . . 122.4 ?
C30 B4 C29 . . . 60.1(2) Y
C30 B4 B5 . . . 106.6(3) Y
C29 B4 B5 . . . 58.1(3) Y
C30 B4 B9 . . . 106.2(3) Y
C29 B4 B9 . . . 105.5(3) Y
B5 B4 B9 . . . 59.8(3) Y
C30 B4 B3 . . . 59.0(3) Y
C29 B4 B3 . . . 106.9(3) Y
B5 B4 B3 . . . 107.8(3) Y
B9 B4 B3 . . . 60.0(3) Y
C30 B4 H4A . . . 122.6 ?
C29 B4 H4A . . . 123.1 ?
B5 B4 H4A . . . 122.4 ?
B9 B4 H4A . . . 122.8 ?
B3 B4 H4A . . . 121.8 ?
C29 B5 B9 . . . 107.2(3) Y
C29 B5 B4 . . . 60.0(3) Y
B9 B5 B4 . . . 60.2(3) Y
C29 B5 B6 . . . 58.2(3) Y
B9 B5 B6 . . . 109.3(3) Y
B4 B5 B6 . . . 108.0(4) Y
C29 B5 B10 . . . 105.9(3) Y
B9 B5 B10 . . . 61.0(3) Y
B4 B5 B10 . . . 108.6(3) Y
B6 B5 B10 . . . 60.3(3) Y
C29 B5 H5A . . . 123.6 ?
B9 B5 H5A . . . 120.9 ?
B4 B5 H5A . . . 121.3 ?
B6 B5 H5A . . . 121.6 ?
B10 B5 H5A . . . 121.8 ?
C29 B6 B5 . . . 58.5(3) Y
C29 B6 B10 . . . 105.8(3) Y
B5 B6 B10 . . . 59.8(3) Y
C29 B6 B7 . . . 106.5(3) Y
B5 B6 B7 . . . 107.3(3) Y
B10 B6 B7 . . . 59.5(3) Y
C29 B6 B1 . . . 59.9(2) Y
B5 B6 B1 . . . 107.4(3) Y
B10 B6 B1 . . . 107.4(3) Y
B7 B6 B1 . . . 59.9(3) Y
C29 B6 H6A . . . 123.3 ?
B5 B6 H6A . . . 122.2 ?
B10 B6 H6A . . . 122.5 ?
B7 B6 H6A . . . 122.2 ?
B1 B6 H6A . . . 121.6 ?
B10 B7 B2 . . . 107.5(3) Y
B10 B7 B8 . . . 59.9(3) Y
B2 B7 B8 . . . 59.4(3) Y
B10 B7 B1 . . . 108.2(3) Y
B2 B7 B1 . . . 59.6(3) Y
B8 B7 B1 . . . 107.3(3) Y
B10 B7 B6 . . . 60.2(3) Y
B2 B7 B6 . . . 107.6(3) Y
B8 B7 B6 . . . 107.8(3) Y
B1 B7 B6 . . . 60.2(3) Y
B10 B7 H7A . . . 121.6 ?
B2 B7 H7A . . . 122.3 ?
B8 B7 H7A . . . 122.1 ?
B1 B7 H7A . . . 121.8 ?
B6 B7 H7A . . . 121.6 ?
B3 B8 B2 . . . 60.0(3) Y
B3 B8 B10 . . . 108.6(3) Y
B2 B8 B10 . . . 108.0(3) Y
B3 B8 B7 . . . 108.5(3) Y
B2 B8 B7 . . . 60.2(3) Y
B10 B8 B7 . . . 59.8(3) Y
B3 B8 B9 . . . 59.9(3) Y
B2 B8 B9 . . . 107.6(3) Y
B10 B8 B9 . . . 60.3(3) Y
B7 B8 B9 . . . 108.0(3) Y
B3 B8 H8A . . . 121.3 ?
B2 B8 H8A . . . 121.9 ?
B10 B8 H8A . . . 121.5 ?
B7 B8 H8A . . . 121.6 ?
B9 B8 H8A . . . 121.9 ?
B5 B9 B4 . . . 60.1(3) Y
B5 B9 B3 . . . 108.6(3) Y
B4 B9 B3 . . . 60.7(3) Y
B5 B9 B8 . . . 107.6(3) Y
B4 B9 B8 . . . 107.5(3) Y
B3 B9 B8 . . . 59.2(3) Y
B5 B9 B10 . . . 60.1(3) Y
B4 B9 B10 . . . 107.8(3) Y
B3 B9 B10 . . . 107.3(3) Y
B8 B9 B10 . . . 59.4(3) Y
B5 B9 H9A . . . 121.5 ?
B4 B9 H9A . . . 121.6 ?
B3 B9 H9A . . . 121.6 ?
B8 B9 H9A . . . 122.5 ?
B10 B9 H9A . . . 122.2 ?
B7 B10 B8 . . . 60.3(3) Y
B7 B10 B5 . . . 107.9(3) Y
B8 B10 B5 . . . 107.3(3) Y
B7 B10 B6 . . . 60.3(3) Y
B8 B10 B6 . . . 108.2(4) Y
B5 B10 B6 . . . 59.8(3) Y
B7 B10 B9 . . . 108.3(3) Y
B8 B10 B9 . . . 60.2(3) Y
B5 B10 B9 . . . 58.9(3) Y
B6 B10 B9 . . . 107.3(3) Y
B7 B10 H10A . . . 121.3 ?
B8 B10 H10A . . . 121.6 ?
B5 B10 H10A . . . 122.4 ?
B6 B10 H10A . . . 121.8 ?
B9 B10 H10A . . . 122.1 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C2 FE1 FE2 C4 . . . . 85.9(2) Y
C3 FE1 FE2 C4 . . . . -5.6(2) Y
C1 FE1 FE2 C4 . . . . -143.7(3) Y
S2 FE1 FE2 C4 . . . . -85.22(15) Y
S1 FE1 FE2 C4 . . . . 174.49(14) Y
C2 FE1 FE2 P2 . . . . -170.65(17) Y
C3 FE1 FE2 P2 . . . . 97.86(18) Y
C1 FE1 FE2 P2 . . . . -40.2(3) Y
S2 FE1 FE2 P2 . . . . 18.26(9) Y
S1 FE1 FE2 P2 . . . . -82.03(9) Y
C2 FE1 FE2 P1 . . . . -11.94(16) Y
C3 FE1 FE2 P1 . . . . -103.42(17) Y
C1 FE1 FE2 P1 . . . . 118.5(3) Y
S2 FE1 FE2 P1 . . . . 176.97(6) Y
S1 FE1 FE2 P1 . . . . 76.69(5) Y
C2 FE1 FE2 S2 . . . . 171.09(16) Y
C3 FE1 FE2 S2 . . . . 79.60(17) Y
C1 FE1 FE2 S2 . . . . -58.5(3) Y
S1 FE1 FE2 S2 . . . . -100.29(5) Y
C2 FE1 FE2 S1 . . . . -88.63(16) Y
C3 FE1 FE2 S1 . . . . 179.89(17) Y
C1 FE1 FE2 S1 . . . . 41.8(3) Y
S2 FE1 FE2 S1 . . . . 100.29(5) Y
C4 FE2 P1 C5 . . . . -159.03(18) Y
P2 FE2 P1 C5 . . . . 107.74(14) Y
S2 FE2 P1 C5 . . . . -48.5(3) Y
S1 FE2 P1 C5 . . . . -7.81(14) Y
FE1 FE2 P1 C5 . . . . -62.47(14) Y
C4 FE2 P1 C11 . . . . -35.7(2) Y
P2 FE2 P1 C11 . . . . -128.94(16) Y
S2 FE2 P1 C11 . . . . 74.8(3) Y
S1 FE2 P1 C11 . . . . 115.51(16) Y
FE1 FE2 P1 C11 . . . . 60.84(16) Y
C4 FE2 P1 C29 . . . . 80.06(18) Y
P2 FE2 P1 C29 . . . . -13.17(13) Y
S2 FE2 P1 C29 . . . . -169.4(3) Y
S1 FE2 P1 C29 . . . . -128.72(13) Y
FE1 FE2 P1 C29 . . . . 176.62(13) Y
C4 FE2 P2 C23 . . . . 40.1(2) Y
P1 FE2 P2 C23 . . . . 135.93(14) Y
S2 FE2 P2 C23 . . . . -48.32(15) Y
S1 FE2 P2 C23 . . . . -130.26(14) Y
FE1 FE2 P2 C23 . . . . -63.61(17) Y
C4 FE2 P2 C17 . . . . 161.8(2) Y
P1 FE2 P2 C17 . . . . -102.39(15) Y
S2 FE2 P2 C17 . . . . 73.35(15) Y
S1 FE2 P2 C17 . . . . -8.58(16) Y
FE1 FE2 P2 C17 . . . . 58.07(18) Y
C4 FE2 P2 C30 . . . . -78.65(19) Y
P1 FE2 P2 C30 . . . . 17.19(14) Y
S2 FE2 P2 C30 . . . . -167.06(14) Y
S1 FE2 P2 C30 . . . . 111.00(14) Y
FE1 FE2 P2 C30 . . . . 177.66(14) Y
C2 FE1 S1 C31 . . . . -163.2(2) Y
C3 FE1 S1 C31 . . . . 98.7(5) Y
C1 FE1 S1 C31 . . . . -62.0(2) Y
S2 FE1 S1 C31 . . . . 42.21(14) Y
FE2 FE1 S1 C31 . . . . 99.02(14) Y
C2 FE1 S1 FE2 . . . . 97.74(15) Y
C3 FE1 S1 FE2 . . . . -0.3(5) Y
C1 FE1 S1 FE2 . . . . -160.99(14) Y
S2 FE1 S1 FE2 . . . . -56.81(4) Y
C4 FE2 S1 C31 . . . . -107.2(3) Y
P2 FE2 S1 C31 . . . . 53.07(15) Y
P1 FE2 S1 C31 . . . . 147.48(14) Y
S2 FE2 S1 C31 . . . . -39.49(14) Y
FE1 FE2 S1 C31 . . . . -96.10(14) Y
C4 FE2 S1 FE1 . . . . -11.1(3) Y
P2 FE2 S1 FE1 . . . . 149.17(4) Y
P1 FE2 S1 FE1 . . . . -116.42(4) Y
S2 FE2 S1 FE1 . . . . 56.61(4) Y
C2 FE1 S2 C36 . . . . -118.9(4) Y
C3 FE1 S2 C36 . . . . 154.7(2) Y
C1 FE1 S2 C36 . . . . 56.37(19) Y
S1 FE1 S2 C36 . . . . -41.62(13) Y
FE2 FE1 S2 C36 . . . . -98.48(14) Y
C2 FE1 S2 FE2 . . . . -20.4(3) Y
C3 FE1 S2 FE2 . . . . -106.82(15) Y
C1 FE1 S2 FE2 . . . . 154.84(14) Y
S1 FE1 S2 FE2 . . . . 56.86(4) Y
C4 FE2 S2 C36 . . . . -167.39(19) Y
P2 FE2 S2 C36 . . . . -74.69(14) Y
P1 FE2 S2 C36 . . . . 81.5(3) Y
S1 FE2 S2 C36 . . . . 39.99(13) Y
FE1 FE2 S2 C36 . . . . 96.83(14) Y
C4 FE2 S2 FE1 . . . . 95.78(13) Y
P2 FE2 S2 FE1 . . . . -171.52(4) Y
P1 FE2 S2 FE1 . . . . -15.4(3) Y
S1 FE2 S2 FE1 . . . . -56.84(4) Y
C2 FE1 C1 O1 . . . . -9(11) Y
C3 FE1 C1 O1 . . . . 82(11) Y
S2 FE1 C1 O1 . . . . 173(11) Y
S1 FE1 C1 O1 . . . . -105(11) Y
FE2 FE1 C1 O1 . . . . -139(11) Y
C3 FE1 C2 O2 . . . . 5(7) Y
C1 FE1 C2 O2 . . . . 104(7) Y
S2 FE1 C2 O2 . . . . -81(7) Y
S1 FE1 C2 O2 . . . . -155(7) Y
FE2 FE1 C2 O2 . . . . -98(7) Y
C2 FE1 C3 O3 . . . . -107(18) Y
C1 FE1 C3 O3 . . . . 153(18) Y
S2 FE1 C3 O3 . . . . 47(18) Y
S1 FE1 C3 O3 . . . . -8(18) Y
FE2 FE1 C3 O3 . . . . -8(18) Y
P2 FE2 C4 O4 . . . . -96(5) Y
P1 FE2 C4 O4 . . . . 171(5) Y
S2 FE2 C4 O4 . . . . 0(5) Y
S1 FE2 C4 O4 . . . . 66(5) Y
FE1 FE2 C4 O4 . . . . 57(5) Y
C11 P1 C5 C6 . . . . 150.1(4) Y
C29 P1 C5 C6 . . . . 46.3(4) Y
FE2 P1 C5 C6 . . . . -75.7(4) Y
C11 P1 C5 C10 . . . . -38.9(4) Y
C29 P1 C5 C10 . . . . -142.7(3) Y
FE2 P1 C5 C10 . . . . 95.3(3) Y
C10 C5 C6 C7 . . . . 2.6(6) Y
P1 C5 C6 C7 . . . . 173.8(3) Y
C5 C6 C7 C8 . . . . -0.9(7) Y
C6 C7 C8 C9 . . . . -2.3(7) Y
C7 C8 C9 C10 . . . . 3.7(7) Y
C8 C9 C10 C5 . . . . -1.8(7) Y
C6 C5 C10 C9 . . . . -1.3(6) Y
P1 C5 C10 C9 . . . . -173.2(3) Y
C5 P1 C11 C16 . . . . 136.5(4) Y
C29 P1 C11 C16 . . . . -114.4(4) Y
FE2 P1 C11 C16 . . . . 5.6(4) Y
C5 P1 C11 C12 . . . . -43.0(4) Y
C29 P1 C11 C12 . . . . 66.1(4) Y
FE2 P1 C11 C12 . . . . -173.9(3) Y
C16 C11 C12 C13 . . . . 2.6(6) Y
P1 C11 C12 C13 . . . . -177.9(3) Y
C11 C12 C13 C14 . . . . -0.6(7) Y
C12 C13 C14 C15 . . . . -1.5(7) Y
C13 C14 C15 C16 . . . . 1.7(7) Y
C14 C15 C16 C11 . . . . 0.3(7) Y
C12 C11 C16 C15 . . . . -2.4(7) Y
P1 C11 C16 C15 . . . . 178.1(3) Y
C23 P2 C17 C18 . . . . 150.6(3) Y
C30 P2 C17 C18 . . . . -98.0(3) Y
FE2 P2 C17 C18 . . . . 25.3(4) Y
C23 P2 C17 C22 . . . . -27.8(4) Y
C30 P2 C17 C22 . . . . 83.6(3) Y
FE2 P2 C17 C22 . . . . -153.1(3) Y
C22 C17 C18 C19 . . . . -0.3(6) Y
P2 C17 C18 C19 . . . . -178.8(3) Y
C17 C18 C19 C20 . . . . 1.6(6) Y
C18 C19 C20 C21 . . . . -1.8(6) Y
C19 C20 C21 C22 . . . . 0.7(6) Y
C20 C21 C22 C17 . . . . 0.6(6) Y
C18 C17 C22 C21 . . . . -0.8(6) Y
P2 C17 C22 C21 . . . . 177.6(3) Y
C17 P2 C23 C28 . . . . 144.1(3) Y
C30 P2 C23 C28 . . . . 37.3(4) Y
FE2 P2 C23 C28 . . . . -82.6(3) Y
C17 P2 C23 C24 . . . . -45.7(3) Y
C30 P2 C23 C24 . . . . -152.5(3) Y
FE2 P2 C23 C24 . . . . 87.6(3) Y
C28 C23 C24 C25 . . . . -2.6(5) Y
P2 C23 C24 C25 . . . . -173.5(3) Y
C23 C24 C25 C26 . . . . 1.3(6) Y
C24 C25 C26 C27 . . . . -0.2(6) Y
C25 C26 C27 C28 . . . . 0.4(6) Y
C24 C23 C28 C27 . . . . 2.8(5) Y
P2 C23 C28 C27 . . . . 172.9(3) Y
C26 C27 C28 C23 . . . . -1.8(6) Y
C5 P1 C29 B6 . . . . 21.4(4) Y
C11 P1 C29 B6 . . . . -82.1(4) Y
FE2 P1 C29 B6 . . . . 148.5(3) Y
C5 P1 C29 B5 . . . . 102.0(3) Y
C11 P1 C29 B5 . . . . -1.5(4) Y
FE2 P1 C29 B5 . . . . -130.9(3) Y
C5 P1 C29 C30 . . . . -121.5(3) Y
C11 P1 C29 C30 . . . . 135.0(3) Y
FE2 P1 C29 C30 . . . . 5.6(3) Y
C5 P1 C29 B4 . . . . 173.0(3) Y
C11 P1 C29 B4 . . . . 69.4(3) Y
FE2 P1 C29 B4 . . . . -60.0(3) Y
C5 P1 C29 B1 . . . . -54.7(3) Y
C11 P1 C29 B1 . . . . -158.2(3) Y
FE2 P1 C29 B1 . . . . 72.4(3) Y
B6 C29 C30 B2 . . . . 0.8(4) Y
B5 C29 C30 B2 . . . . -67.0(4) Y
B4 C29 C30 B2 . . . . -105.5(4) Y
B1 C29 C30 B2 . . . . 39.8(3) Y
P1 C29 C30 B2 . . . . 150.0(3) Y
B6 C29 C30 B4 . . . . 106.3(4) Y
B5 C29 C30 B4 . . . . 38.5(3) Y
B1 C29 C30 B4 . . . . 145.3(3) Y
P1 C29 C30 B4 . . . . -104.5(3) Y
B6 C29 C30 B1 . . . . -39.0(3) Y
B5 C29 C30 B1 . . . . -106.8(3) Y
B4 C29 C30 B1 . . . . -145.3(3) Y
P1 C29 C30 B1 . . . . 110.2(3) Y
B6 C29 C30 B3 . . . . 66.7(4) Y
B5 C29 C30 B3 . . . . -1.1(4) Y
B4 C29 C30 B3 . . . . -39.6(3) Y
B1 C29 C30 B3 . . . . 105.7(3) Y
P1 C29 C30 B3 . . . . -144.1(3) Y
B6 C29 C30 P2 . . . . -142.1(3) Y
B5 C29 C30 P2 . . . . 150.2(3) Y
B4 C29 C30 P2 . . . . 111.6(3) Y
B1 C29 C30 P2 . . . . -103.0(3) Y
P1 C29 C30 P2 . . . . 7.2(3) Y
C23 P2 C30 B2 . . . . 86.7(4) Y
C17 P2 C30 B2 . . . . -20.7(4) Y
FE2 P2 C30 B2 . . . . -152.9(3) Y
C23 P2 C30 B4 . . . . -70.1(3) Y
C17 P2 C30 B4 . . . . -177.5(3) Y
FE2 P2 C30 B4 . . . . 50.3(3) Y
C23 P2 C30 B1 . . . . 156.8(2) Y
C17 P2 C30 B1 . . . . 49.4(3) Y
FE2 P2 C30 B1 . . . . -82.8(2) Y
C23 P2 C30 C29 . . . . -137.4(2) Y
C17 P2 C30 C29 . . . . 115.2(3) Y
FE2 P2 C30 C29 . . . . -16.9(3) Y
C23 P2 C30 B3 . . . . 6.7(4) Y
C17 P2 C30 B3 . . . . -100.7(3) Y
FE2 P2 C30 B3 . . . . 127.1(3) Y
FE1 S1 C31 C36 . . . . -35.8(3) Y
FE2 S1 C31 C36 . . . . 31.9(3) Y
FE1 S1 C31 C32 . . . . 148.2(3) Y
FE2 S1 C31 C32 . . . . -144.2(3) Y
C36 C31 C32 C33 . . . . -2.2(6) Y
S1 C31 C32 C33 . . . . 173.6(3) Y
C31 C32 C33 C34 . . . . 1.7(6) Y
C32 C33 C34 C35 . . . . -0.4(7) Y
C33 C34 C35 C36 . . . . -0.5(6) Y
C32 C31 C36 C35 . . . . 1.3(6) Y
S1 C31 C36 C35 . . . . -174.8(3) Y
C32 C31 C36 S2 . . . . 177.7(3) Y
S1 C31 C36 S2 . . . . 1.5(4) Y
C34 C35 C36 C31 . . . . 0.0(6) Y
C34 C35 C36 S2 . . . . -176.1(3) Y
FE1 S2 C36 C31 . . . . 33.7(3) Y
FE2 S2 C36 C31 . . . . -34.3(3) Y
FE1 S2 C36 C35 . . . . -150.1(3) Y
FE2 S2 C36 C35 . . . . 142.0(3) Y
B2 C30 B1 C29 . . . . -136.9(3) Y
B4 C30 B1 C29 . . . . -32.3(3) Y
B3 C30 B1 C29 . . . . -100.6(3) Y
P2 C30 B1 C29 . . . . 104.0(3) Y
B4 C30 B1 B2 . . . . 104.6(4) Y
C29 C30 B1 B2 . . . . 136.9(3) Y
B3 C30 B1 B2 . . . . 36.3(3) Y
P2 C30 B1 B2 . . . . -119.1(3) Y
B2 C30 B1 B7 . . . . -39.1(3) Y
B4 C30 B1 B7 . . . . 65.5(4) Y
C29 C30 B1 B7 . . . . 97.8(3) Y
B3 C30 B1 B7 . . . . -2.8(4) Y
P2 C30 B1 B7 . . . . -158.2(3) Y
B2 C30 B1 B6 . . . . -101.5(3) Y
B4 C30 B1 B6 . . . . 3.0(4) Y
C29 C30 B1 B6 . . . . 35.3(3) Y
B3 C30 B1 B6 . . . . -65.3(4) Y
P2 C30 B1 B6 . . . . 139.3(3) Y
B6 C29 B1 C30 . . . . 138.5(3) Y
B5 C29 B1 C30 . . . . 99.2(3) Y
B4 C29 B1 C30 . . . . 31.7(3) Y
P1 C29 B1 C30 . . . . -101.7(3) Y
B6 C29 B1 B2 . . . . 101.0(4) Y
B5 C29 B1 B2 . . . . 61.7(4) Y
C30 C29 B1 B2 . . . . -37.4(3) Y
B4 C29 B1 B2 . . . . -5.7(4) Y
P1 C29 B1 B2 . . . . -139.2(3) Y
B6 C29 B1 B7 . . . . 38.6(3) Y
B5 C29 B1 B7 . . . . -0.7(4) Y
C30 C29 B1 B7 . . . . -99.9(3) Y
B4 C29 B1 B7 . . . . -68.1(4) Y
P1 C29 B1 B7 . . . . 158.4(3) Y
B5 C29 B1 B6 . . . . -39.3(3) Y
C30 C29 B1 B6 . . . . -138.5(3) Y
B4 C29 B1 B6 . . . . -106.7(4) Y
P1 C29 B1 B6 . . . . 119.8(3) Y
B4 C30 B2 B3 . . . . 37.6(3) Y
B1 C30 B2 B3 . . . . 141.7(3) Y
C29 C30 B2 B3 . . . . 102.6(3) Y
P2 C30 B2 B3 . . . . -120.5(4) Y
B4 C30 B2 B8 . . . . -1.6(5) Y
B1 C30 B2 B8 . . . . 102.5(4) Y
C29 C30 B2 B8 . . . . 63.4(4) Y
B3 C30 B2 B8 . . . . -39.2(3) Y
P2 C30 B2 B8 . . . . -159.7(3) Y
B4 C30 B2 B1 . . . . -104.1(4) Y
C29 C30 B2 B1 . . . . -39.1(3) Y
B3 C30 B2 B1 . . . . -141.7(3) Y
P2 C30 B2 B1 . . . . 97.8(4) Y
B4 C30 B2 B7 . . . . -64.7(4) Y
B1 C30 B2 B7 . . . . 39.4(3) Y
C29 C30 B2 B7 . . . . 0.3(4) Y
B3 C30 B2 B7 . . . . -102.3(4) Y
P2 C30 B2 B7 . . . . 137.2(3) Y
C29 B1 B2 C30 . . . . 37.9(3) Y
B7 B1 B2 C30 . . . . 135.5(3) Y
B6 B1 B2 C30 . . . . 97.8(3) Y
C30 B1 B2 B3 . . . . -34.3(3) Y
C29 B1 B2 B3 . . . . 3.6(4) Y
B7 B1 B2 B3 . . . . 101.2(4) Y
B6 B1 B2 B3 . . . . 63.5(4) Y
C30 B1 B2 B8 . . . . -98.0(3) Y
C29 B1 B2 B8 . . . . -60.1(4) Y
B7 B1 B2 B8 . . . . 37.5(3) Y
B6 B1 B2 B8 . . . . -0.2(4) Y
C30 B1 B2 B7 . . . . -135.5(3) Y
C29 B1 B2 B7 . . . . -97.6(3) Y
B6 B1 B2 B7 . . . . -37.7(3) Y
B2 C30 B3 B8 . . . . 39.1(3) Y
B4 C30 B3 B8 . . . . -101.4(3) Y
B1 C30 B3 B8 . . . . 2.7(4) Y
C29 C30 B3 B8 . . . . -62.8(4) Y
P2 C30 B3 B8 . . . . 152.5(3) Y
B4 C30 B3 B2 . . . . -140.6(4) Y
B1 C30 B3 B2 . . . . -36.4(3) Y
C29 C30 B3 B2 . . . . -101.9(3) Y
P2 C30 B3 B2 . . . . 113.4(4) Y
B2 C30 B3 B9 . . . . 102.5(3) Y
B4 C30 B3 B9 . . . . -38.0(3) Y
B1 C30 B3 B9 . . . . 66.1(4) Y
C29 C30 B3 B9 . . . . 0.6(4) Y
P2 C30 B3 B9 . . . . -144.1(3) Y
B2 C30 B3 B4 . . . . 140.6(4) Y
B1 C30 B3 B4 . . . . 104.1(3) Y
C29 C30 B3 B4 . . . . 38.7(3) Y
P2 C30 B3 B4 . . . . -106.0(4) Y
B8 B2 B3 C30 . . . . 135.5(3) Y
B1 B2 B3 C30 . . . . 34.2(3) Y
B7 B2 B3 C30 . . . . 98.4(3) Y
C30 B2 B3 B8 . . . . -135.5(3) Y
B1 B2 B3 B8 . . . . -101.2(4) Y
B7 B2 B3 B8 . . . . -37.1(3) Y
C30 B2 B3 B9 . . . . -97.1(3) Y
B8 B2 B3 B9 . . . . 38.4(3) Y
B1 B2 B3 B9 . . . . -62.8(4) Y
B7 B2 B3 B9 . . . . 1.3(4) Y
C30 B2 B3 B4 . . . . -34.5(3) Y
B8 B2 B3 B4 . . . . 101.0(4) Y
B1 B2 B3 B4 . . . . -0.3(4) Y
B7 B2 B3 B4 . . . . 63.9(4) Y
B2 C30 B4 C29 . . . . 100.1(3) Y
B1 C30 B4 C29 . . . . 32.4(3) Y
B3 C30 B4 C29 . . . . 137.4(3) Y
P2 C30 B4 C29 . . . . -100.3(3) Y
B2 C30 B4 B5 . . . . 63.9(4) Y
B1 C30 B4 B5 . . . . -3.8(4) Y
C29 C30 B4 B5 . . . . -36.2(3) Y
B3 C30 B4 B5 . . . . 101.2(4) Y
P2 C30 B4 B5 . . . . -136.6(3) Y
B2 C30 B4 B9 . . . . 1.3(4) Y
B1 C30 B4 B9 . . . . -66.4(4) Y
C29 C30 B4 B9 . . . . -98.8(3) Y
B3 C30 B4 B9 . . . . 38.6(3) Y
P2 C30 B4 B9 . . . . 160.9(3) Y
B2 C30 B4 B3 . . . . -37.3(3) Y
B1 C30 B4 B3 . . . . -105.0(3) Y
C29 C30 B4 B3 . . . . -137.4(3) Y
P2 C30 B4 B3 . . . . 122.3(3) Y
B6 C29 B4 C30 . . . . -100.4(3) Y
B5 C29 B4 C30 . . . . -138.2(3) Y
B1 C29 B4 C30 . . . . -31.7(3) Y
P1 C29 B4 C30 . . . . 104.1(3) Y
B6 C29 B4 B5 . . . . 37.7(3) Y
C30 C29 B4 B5 . . . . 138.2(3) Y
B1 C29 B4 B5 . . . . 106.4(3) Y
P1 C29 B4 B5 . . . . -117.8(3) Y
B6 C29 B4 B9 . . . . -0.4(4) Y
B5 C29 B4 B9 . . . . -38.1(3) Y
C30 C29 B4 B9 . . . . 100.1(3) Y
B1 C29 B4 B9 . . . . 68.3(4) Y
P1 C29 B4 B9 . . . . -155.9(3) Y
B6 C29 B4 B3 . . . . -63.1(4) Y
B5 C29 B4 B3 . . . . -100.8(4) Y
C30 C29 B4 B3 . . . . 37.3(3) Y
B1 C29 B4 B3 . . . . 5.6(4) Y
P1 C29 B4 B3 . . . . 141.4(3) Y
B8 B3 B4 C30 . . . . 97.9(3) Y
B2 B3 B4 C30 . . . . 34.6(3) Y
B9 B3 B4 C30 . . . . 136.3(3) Y
C30 B3 B4 C29 . . . . -37.8(3) Y
B8 B3 B4 C29 . . . . 60.1(4) Y
B2 B3 B4 C29 . . . . -3.2(4) Y
B9 B3 B4 C29 . . . . 98.4(4) Y
C30 B3 B4 B5 . . . . -99.0(4) Y
B8 B3 B4 B5 . . . . -1.1(4) Y
B2 B3 B4 B5 . . . . -64.4(4) Y
B9 B3 B4 B5 . . . . 37.2(3) Y
C30 B3 B4 B9 . . . . -136.3(3) Y
B8 B3 B4 B9 . . . . -38.4(3) Y
B2 B3 B4 B9 . . . . -101.6(4) Y
B6 C29 B5 B9 . . . . -102.5(4) Y
C30 C29 B5 B9 . . . . 1.2(4) Y
B4 C29 B5 B9 . . . . 38.7(3) Y
B1 C29 B5 B9 . . . . -63.3(4) Y
P1 C29 B5 B9 . . . . 139.1(3) Y
B6 C29 B5 B4 . . . . -141.2(3) Y
C30 C29 B5 B4 . . . . -37.5(3) Y
B1 C29 B5 B4 . . . . -102.0(3) Y
P1 C29 B5 B4 . . . . 100.4(3) Y
C30 C29 B5 B6 . . . . 103.6(3) Y
B4 C29 B5 B6 . . . . 141.2(3) Y
B1 C29 B5 B6 . . . . 39.1(3) Y
P1 C29 B5 B6 . . . . -118.5(4) Y
B6 C29 B5 B10 . . . . -38.5(3) Y
C30 C29 B5 B10 . . . . 65.1(4) Y
B4 C29 B5 B10 . . . . 102.6(4) Y
B1 C29 B5 B10 . . . . 0.6(4) Y
P1 C29 B5 B10 . . . . -157.0(3) Y
C30 B4 B5 C29 . . . . 37.1(3) Y
B9 B4 B5 C29 . . . . 136.5(3) Y
B3 B4 B5 C29 . . . . 99.2(3) Y
C30 B4 B5 B9 . . . . -99.4(4) Y
C29 B4 B5 B9 . . . . -136.5(3) Y
B3 B4 B5 B9 . . . . -37.3(3) Y
C30 B4 B5 B6 . . . . 3.0(4) Y
C29 B4 B5 B6 . . . . -34.1(3) Y
B9 B4 B5 B6 . . . . 102.4(4) Y
B3 B4 B5 B6 . . . . 65.1(4) Y
C30 B4 B5 B10 . . . . -60.9(4) Y
C29 B4 B5 B10 . . . . -98.0(4) Y
B9 B4 B5 B10 . . . . 38.5(3) Y
B3 B4 B5 B10 . . . . 1.2(5) Y
C30 C29 B6 B5 . . . . -101.9(3) Y
B4 C29 B6 B5 . . . . -37.2(3) Y
B1 C29 B6 B5 . . . . -139.5(3) Y
P1 C29 B6 B5 . . . . 114.3(4) Y
B5 C29 B6 B10 . . . . 38.3(3) Y
C30 C29 B6 B10 . . . . -63.7(4) Y
B4 C29 B6 B10 . . . . 1.1(4) Y
B1 C29 B6 B10 . . . . -101.3(3) Y
P1 C29 B6 B10 . . . . 152.6(3) Y
B5 C29 B6 B7 . . . . 100.5(4) Y
C30 C29 B6 B7 . . . . -1.5(4) Y
B4 C29 B6 B7 . . . . 63.3(4) Y
B1 C29 B6 B7 . . . . -39.1(3) Y
P1 C29 B6 B7 . . . . -145.2(3) Y
B5 C29 B6 B1 . . . . 139.5(3) Y
C30 C29 B6 B1 . . . . 37.6(3) Y
B4 C29 B6 B1 . . . . 102.4(3) Y
P1 C29 B6 B1 . . . . -106.2(3) Y
B9 B5 B6 C29 . . . . 98.7(4) Y
B4 B5 B6 C29 . . . . 34.8(3) Y
B10 B5 B6 C29 . . . . 136.4(3) Y
C29 B5 B6 B10 . . . . -136.4(3) Y
B9 B5 B6 B10 . . . . -37.7(3) Y
B4 B5 B6 B10 . . . . -101.6(4) Y
C29 B5 B6 B7 . . . . -99.1(3) Y
B9 B5 B6 B7 . . . . -0.4(4) Y
B4 B5 B6 B7 . . . . -64.3(4) Y
B10 B5 B6 B7 . . . . 37.3(3) Y
C29 B5 B6 B1 . . . . -36.0(3) Y
B9 B5 B6 B1 . . . . 62.6(4) Y
B4 B5 B6 B1 . . . . -1.2(4) Y
B10 B5 B6 B1 . . . . 100.3(4) Y
C30 B1 B6 C29 . . . . -36.5(3) Y
B2 B1 B6 C29 . . . . -98.0(3) Y
B7 B1 B6 C29 . . . . -135.7(3) Y
C30 B1 B6 B5 . . . . -1.0(4) Y
C29 B1 B6 B5 . . . . 35.4(3) Y
B2 B1 B6 B5 . . . . -62.5(4) Y
B7 B1 B6 B5 . . . . -100.3(4) Y
C30 B1 B6 B10 . . . . 62.0(4) Y
C29 B1 B6 B10 . . . . 98.5(3) Y
B2 B1 B6 B10 . . . . 0.5(4) Y
B7 B1 B6 B10 . . . . -37.2(3) Y
C30 B1 B6 B7 . . . . 99.2(3) Y
C29 B1 B6 B7 . . . . 135.7(3) Y
B2 B1 B6 B7 . . . . 37.7(3) Y
C30 B2 B7 B10 . . . . 62.3(4) Y
B3 B2 B7 B10 . . . . -0.3(4) Y
B8 B2 B7 B10 . . . . -37.3(3) Y
B1 B2 B7 B10 . . . . 101.2(3) Y
C30 B2 B7 B8 . . . . 99.6(4) Y
B3 B2 B7 B8 . . . . 36.9(3) Y
B1 B2 B7 B8 . . . . 138.5(3) Y
C30 B2 B7 B1 . . . . -38.9(3) Y
B3 B2 B7 B1 . . . . -101.5(3) Y
B8 B2 B7 B1 . . . . -138.5(3) Y
C30 B2 B7 B6 . . . . -1.1(4) Y
B3 B2 B7 B6 . . . . -63.8(4) Y
B8 B2 B7 B6 . . . . -100.7(4) Y
B1 B2 B7 B6 . . . . 37.7(3) Y
C30 B1 B7 B10 . . . . -61.6(4) Y
C29 B1 B7 B10 . . . . 0.5(4) Y
B2 B1 B7 B10 . . . . -100.0(4) Y
B6 B1 B7 B10 . . . . 37.7(3) Y
C30 B1 B7 B2 . . . . 38.4(3) Y
C29 B1 B7 B2 . . . . 100.5(3) Y
B6 B1 B7 B2 . . . . 137.7(3) Y
C30 B1 B7 B8 . . . . 1.7(4) Y
C29 B1 B7 B8 . . . . 63.7(4) Y
B2 B1 B7 B8 . . . . -36.7(3) Y
B6 B1 B7 B8 . . . . 101.0(4) Y
C30 B1 B7 B6 . . . . -99.3(3) Y
C29 B1 B7 B6 . . . . -37.3(3) Y
B2 B1 B7 B6 . . . . -137.7(3) Y
C29 B6 B7 B10 . . . . -98.9(4) Y
B5 B6 B7 B10 . . . . -37.4(3) Y
B1 B6 B7 B10 . . . . -137.9(3) Y
C29 B6 B7 B2 . . . . 1.6(4) Y
B5 B6 B7 B2 . . . . 63.0(4) Y
B10 B6 B7 B2 . . . . 100.4(4) Y
B1 B6 B7 B2 . . . . -37.5(3) Y
C29 B6 B7 B8 . . . . -61.1(4) Y
B5 B6 B7 B8 . . . . 0.3(4) Y
B10 B6 B7 B8 . . . . 37.8(3) Y
B1 B6 B7 B8 . . . . -100.2(4) Y
C29 B6 B7 B1 . . . . 39.1(3) Y
B5 B6 B7 B1 . . . . 100.5(4) Y
B10 B6 B7 B1 . . . . 137.9(3) Y
C30 B3 B8 B2 . . . . -38.5(3) Y
B9 B3 B8 B2 . . . . -137.5(4) Y
B4 B3 B8 B2 . . . . -99.8(4) Y
C30 B3 B8 B10 . . . . 61.9(4) Y
B2 B3 B8 B10 . . . . 100.5(4) Y
B9 B3 B8 B10 . . . . -37.0(3) Y
B4 B3 B8 B10 . . . . 0.6(4) Y
C30 B3 B8 B7 . . . . -1.5(4) Y
B2 B3 B8 B7 . . . . 37.0(3) Y
B9 B3 B8 B7 . . . . -100.5(4) Y
B4 B3 B8 B7 . . . . -62.8(4) Y
C30 B3 B8 B9 . . . . 99.0(3) Y
B2 B3 B8 B9 . . . . 137.5(4) Y
B4 B3 B8 B9 . . . . 37.7(3) Y
C30 B2 B8 B3 . . . . 39.0(3) Y
B1 B2 B8 B3 . . . . 101.3(3) Y
B7 B2 B8 B3 . . . . 138.8(3) Y
C30 B2 B8 B10 . . . . -62.6(4) Y
B3 B2 B8 B10 . . . . -101.5(3) Y
B1 B2 B8 B10 . . . . -0.2(4) Y
B7 B2 B8 B10 . . . . 37.3(3) Y
C30 B2 B8 B7 . . . . -99.9(3) Y
B3 B2 B8 B7 . . . . -138.8(3) Y
B1 B2 B8 B7 . . . . -37.5(3) Y
C30 B2 B8 B9 . . . . 1.2(4) Y
B3 B2 B8 B9 . . . . -37.8(3) Y
B1 B2 B8 B9 . . . . 63.5(4) Y
B7 B2 B8 B9 . . . . 101.0(4) Y
B10 B7 B8 B3 . . . . 101.2(3) Y
B2 B7 B8 B3 . . . . -36.9(3) Y
B1 B7 B8 B3 . . . . -0.1(4) Y
B6 B7 B8 B3 . . . . 63.3(4) Y
B10 B7 B8 B2 . . . . 138.1(3) Y
B1 B7 B8 B2 . . . . 36.8(3) Y
B6 B7 B8 B2 . . . . 100.3(3) Y
B2 B7 B8 B10 . . . . -138.1(3) Y
B1 B7 B8 B10 . . . . -101.3(3) Y
B6 B7 B8 B10 . . . . -37.9(3) Y
B10 B7 B8 B9 . . . . 37.7(3) Y
B2 B7 B8 B9 . . . . -100.4(3) Y
B1 B7 B8 B9 . . . . -63.6(4) Y
B6 B7 B8 B9 . . . . -0.1(4) Y
C29 B5 B9 B4 . . . . -38.6(3) Y
B6 B5 B9 B4 . . . . -100.1(4) Y
B10 B5 B9 B4 . . . . -137.5(4) Y
C29 B5 B9 B3 . . . . -0.8(4) Y
B4 B5 B9 B3 . . . . 37.8(3) Y
B6 B5 B9 B3 . . . . -62.3(4) Y
B10 B5 B9 B3 . . . . -99.7(4) Y
C29 B5 B9 B8 . . . . 61.9(4) Y
B4 B5 B9 B8 . . . . 100.5(4) Y
B6 B5 B9 B8 . . . . 0.3(4) Y
B10 B5 B9 B8 . . . . -37.1(3) Y
C29 B5 B9 B10 . . . . 98.9(4) Y
B4 B5 B9 B10 . . . . 137.5(4) Y
B6 B5 B9 B10 . . . . 37.4(3) Y
C30 B4 B9 B5 . . . . 100.1(4) Y
C29 B4 B9 B5 . . . . 37.3(3) Y
B3 B4 B9 B5 . . . . 138.2(4) Y
C30 B4 B9 B3 . . . . -38.1(3) Y
C29 B4 B9 B3 . . . . -100.8(3) Y
B5 B4 B9 B3 . . . . -138.2(4) Y
C30 B4 B9 B8 . . . . -0.5(4) Y
C29 B4 B9 B8 . . . . -63.2(4) Y
B5 B4 B9 B8 . . . . -100.6(4) Y
B3 B4 B9 B8 . . . . 37.6(3) Y
C30 B4 B9 B10 . . . . 62.1(4) Y
C29 B4 B9 B10 . . . . -0.6(4) Y
B5 B4 B9 B10 . . . . -37.9(3) Y
B3 B4 B9 B10 . . . . 100.3(4) Y
C30 B3 B9 B5 . . . . 0.1(4) Y
B8 B3 B9 B5 . . . . 99.8(4) Y
B2 B3 B9 B5 . . . . 61.7(4) Y
B4 B3 B9 B5 . . . . -37.6(3) Y
C30 B3 B9 B4 . . . . 37.7(3) Y
B8 B3 B9 B4 . . . . 137.4(4) Y
B2 B3 B9 B4 . . . . 99.3(4) Y
C30 B3 B9 B8 . . . . -99.7(3) Y
B2 B3 B9 B8 . . . . -38.1(3) Y
B4 B3 B9 B8 . . . . -137.4(4) Y
C30 B3 B9 B10 . . . . -63.4(4) Y
B8 B3 B9 B10 . . . . 36.3(3) Y
B2 B3 B9 B10 . . . . -1.8(4) Y
B4 B3 B9 B10 . . . . -101.0(3) Y
B3 B8 B9 B5 . . . . -101.6(4) Y
B2 B8 B9 B5 . . . . -63.7(4) Y
B10 B8 B9 B5 . . . . 37.4(3) Y
B7 B8 B9 B5 . . . . -0.1(4) Y
B3 B8 B9 B4 . . . . -38.3(3) Y
B2 B8 B9 B4 . . . . -0.4(4) Y
B10 B8 B9 B4 . . . . 100.7(4) Y
B7 B8 B9 B4 . . . . 63.2(4) Y
B2 B8 B9 B3 . . . . 37.9(3) Y
B10 B8 B9 B3 . . . . 138.9(3) Y
B7 B8 B9 B3 . . . . 101.4(4) Y
B3 B8 B9 B10 . . . . -138.9(3) Y
B2 B8 B9 B10 . . . . -101.1(4) Y
B7 B8 B9 B10 . . . . -37.5(3) Y
B2 B7 B10 B8 . . . . 37.0(3) Y
B1 B7 B10 B8 . . . . 99.9(4) Y
B6 B7 B10 B8 . . . . 137.7(3) Y
B2 B7 B10 B5 . . . . -63.1(4) Y
B8 B7 B10 B5 . . . . -100.1(4) Y
B1 B7 B10 B5 . . . . -0.1(4) Y
B6 B7 B10 B5 . . . . 37.6(3) Y
B2 B7 B10 B6 . . . . -100.6(3) Y
B8 B7 B10 B6 . . . . -137.7(3) Y
B1 B7 B10 B6 . . . . -37.7(3) Y
B2 B7 B10 B9 . . . . -0.7(4) Y
B8 B7 B10 B9 . . . . -37.8(3) Y
B1 B7 B10 B9 . . . . 62.2(4) Y
B6 B7 B10 B9 . . . . 99.9(3) Y
B3 B8 B10 B7 . . . . -101.1(4) Y
B2 B8 B10 B7 . . . . -37.5(3) Y
B9 B8 B10 B7 . . . . -137.9(3) Y
B3 B8 B10 B5 . . . . 0.1(5) Y
B2 B8 B10 B5 . . . . 63.6(4) Y
B7 B8 B10 B5 . . . . 101.1(4) Y
B9 B8 B10 B5 . . . . -36.8(3) Y
B3 B8 B10 B6 . . . . -63.1(4) Y
B2 B8 B10 B6 . . . . 0.5(4) Y
B7 B8 B10 B6 . . . . 38.0(3) Y
B9 B8 B10 B6 . . . . -99.9(3) Y
B3 B8 B10 B9 . . . . 36.9(3) Y
B2 B8 B10 B9 . . . . 100.4(3) Y
B7 B8 B10 B9 . . . . 137.9(3) Y
C29 B5 B10 B7 . . . . -0.3(4) Y
B9 B5 B10 B7 . . . . 100.9(4) Y
B4 B5 B10 B7 . . . . 62.8(4) Y
B6 B5 B10 B7 . . . . -37.8(3) Y
C29 B5 B10 B8 . . . . -63.8(4) Y
B9 B5 B10 B8 . . . . 37.4(3) Y
B4 B5 B10 B8 . . . . -0.8(5) Y
B6 B5 B10 B8 . . . . -101.4(4) Y
C29 B5 B10 B6 . . . . 37.5(3) Y
B9 B5 B10 B6 . . . . 138.7(4) Y
B4 B5 B10 B6 . . . . 100.6(4) Y
C29 B5 B10 B9 . . . . -101.2(4) Y
B4 B5 B10 B9 . . . . -38.1(3) Y
B6 B5 B10 B9 . . . . -138.7(4) Y
C29 B6 B10 B7 . . . . 100.2(4) Y
B5 B6 B10 B7 . . . . 137.8(4) Y
B1 B6 B10 B7 . . . . 37.4(3) Y
C29 B6 B10 B8 . . . . 62.2(4) Y
B5 B6 B10 B8 . . . . 99.8(4) Y
B7 B6 B10 B8 . . . . -38.0(3) Y
B1 B6 B10 B8 . . . . -0.6(4) Y
C29 B6 B10 B5 . . . . -37.7(3) Y
B7 B6 B10 B5 . . . . -137.8(4) Y
B1 B6 B10 B5 . . . . -100.4(3) Y
C29 B6 B10 B9 . . . . -1.4(4) Y
B5 B6 B10 B9 . . . . 36.3(3) Y
B7 B6 B10 B9 . . . . -101.6(4) Y
B1 B6 B10 B9 . . . . -64.2(4) Y
B5 B9 B10 B7 . . . . -100.3(3) Y
B4 B9 B10 B7 . . . . -62.4(4) Y
B3 B9 B10 B7 . . . . 1.5(4) Y
B8 B9 B10 B7 . . . . 37.8(3) Y
B5 B9 B10 B8 . . . . -138.1(4) Y
B4 B9 B10 B8 . . . . -100.2(4) Y
B3 B9 B10 B8 . . . . -36.2(3) Y
B4 B9 B10 B5 . . . . 37.9(3) Y
B3 B9 B10 B5 . . . . 101.9(4) Y
B8 B9 B10 B5 . . . . 138.1(4) Y
B5 B9 B10 B6 . . . . -36.7(3) Y
B4 B9 B10 B6 . . . . 1.2(4) Y
B3 B9 B10 B6 . . . . 65.2(4) Y
B8 B9 B10 B6 . . . . 101.4(4) Y



_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        30.51
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.120

_vrf_PLAT367_smp07               
;
PROBLEM: Long C(sp?)-C(sp?) Bond C29 - C30 1.72 Ang
RESPONSE:
This is not unusal for carboranes-P derivatives (according to CCDC database).
;

_vrf_REFLT03_smp07               
;
PROBLEM: Please check that the estimate of the number of Friedel pairs is
correct
RESPONSE:
The number is correct and is written above (publication section).
;

_vrf_GOODF01_smp07               
;
PROBLEM: The least squares goodness of fit parameter lies outside the range
0.80 <> 2.00. Goodness of fit given = 0.775
RESPONSE:
This is due to rather poor quality of data set (see after, RINTA01).
The absorption
corrections and the weighting scheme were done adequately.
;

_vrf_RINTA01_smp07               
;
PROBLEM: The value of Rint is greater than 0.12 Rint given 0.133
RESPONSE:
Rather low number of equivalent reflections. This data set collected is the best
we could do with Mo radiation.
;