# Electronic Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2013


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#
#                 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 
#  of the CCDC or of third parties, and may not be copied or further 
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#  except for the purpose of generating routine backup copies 
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#  data retrieval see:
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data_4(2+)
_database_code_depnum_ccdc_archive 'CCDC 913233'
#TrackingRef 'new4.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H48 F12 Fe2 O5 P2'
_chemical_formula_weight         1202.58
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a                   11.956(2)
_cell_length_b                   16.995(4)
_cell_length_c                   15.106(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.308(14)
_cell_angle_gamma                90.00
_cell_volume                     3019.6(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5930
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      25.350
_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1228
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14912
_diffrn_reflns_av_R_equivalents  0.1697
_diffrn_reflns_av_sigmaI/netI    0.1622
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         5.32
_diffrn_reflns_theta_max         25.61
_reflns_number_total             5186
_reflns_number_gt                2085
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SIR97 (Altomare al, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_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^)+(0.2000P)^2^+0.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.043(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         5186
_refine_ls_number_parameters     362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2380
_refine_ls_R_factor_gt           0.1191
_refine_ls_wR_factor_ref         0.3952
_refine_ls_wR_factor_gt          0.3143
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_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 0.28228(14) -0.08375(9) 1.09999(11) 0.0813(8) Uani 1 1 d . . .
C2 C 0.0506(8) -0.0056(5) 0.9953(6) 0.059(2) Uani 1 1 d . . .
C2' C 0.2073(9) 0.1020(5) 0.8308(7) 0.069(3) Uani 1 1 d . . .
C3 C 0.1207(9) -0.0780(5) 1.0249(7) 0.075(3) Uani 1 1 d . . .
C3' C 0.1440(8) 0.0454(5) 0.8650(7) 0.066(2) Uani 1 1 d . . .
H3' H 0.1183 0.0012 0.8311 0.079 Uiso 1 1 calc R . .
C4' C 0.1185(8) 0.0553(5) 0.9520(7) 0.063(2) Uani 1 1 d . . .
C5' C 0.1528(9) 0.1240(5) 1.0023(7) 0.072(3) Uani 1 1 d . . .
H5' H 0.1309 0.1329 1.0575 0.086 Uiso 1 1 calc R . .
C11 C 0.2379(9) 0.1044(6) 0.7428(7) 0.075(3) Uani 1 1 d . . .
C12 C 0.1967(13) 0.0485(7) 0.6787(8) 0.105(4) Uani 1 1 d . . .
H12 H 0.1511 0.0083 0.6943 0.127 Uiso 1 1 calc R . .
C6' C 0.2208(9) 0.1781(5) 0.9665(7) 0.070(3) Uani 1 1 d . . .
C13 C 0.2204(16) 0.0499(11) 0.5922(10) 0.132(5) Uani 1 1 d . . .
H13 H 0.1958 0.0104 0.5507 0.159 Uiso 1 1 calc R . .
C14 C 0.2870(14) 0.1177(10) 0.5701(10) 0.120(5) Uani 1 1 d . . .
H14 H 0.3028 0.1236 0.5124 0.144 Uiso 1 1 calc R . .
C15 C 0.3240(12) 0.1703(8) 0.6335(9) 0.101(4) Uani 1 1 d . . .
H15 H 0.3686 0.2115 0.6189 0.121 Uiso 1 1 calc R . .
C16 C 0.3013(9) 0.1680(6) 0.7173(7) 0.077(3) Uani 1 1 d . . .
H16 H 0.3270 0.2079 0.7581 0.093 Uiso 1 1 calc R . .
C5 C 0.2761(10) 0.2460(5) 1.0109(7) 0.078(3) Uani 1 1 d . . .
C6 C 0.2436(14) 0.2710(7) 1.0917(9) 0.112(5) Uani 1 1 d . . .
H6 H 0.1860 0.2454 1.1145 0.134 Uiso 1 1 calc R . .
C7 C 0.300(2) 0.3353(10) 1.1365(12) 0.172(9) Uani 1 1 d . . .
H7 H 0.2822 0.3516 1.1909 0.206 Uiso 1 1 calc R . .
C8 C 0.3855(14) 0.3761(8) 1.1002(10) 0.123(5) Uani 1 1 d . . .
H8 H 0.4243 0.4184 1.1306 0.148 Uiso 1 1 calc R . .
C9 C 0.4078(15) 0.3523(8) 1.0226(11) 0.133(6) Uani 1 1 d . . .
H9 H 0.4606 0.3809 0.9975 0.159 Uiso 1 1 calc R . .
C10 C 0.3587(11) 0.2882(6) 0.9758(9) 0.097(4) Uani 1 1 d . . .
H10 H 0.3798 0.2731 0.9219 0.117 Uiso 1 1 calc R . .
C29 C 0.1968(13) -0.1188(7) 0.9775(9) 0.105(4) Uani 1 1 d . . .
H29 H 0.2153 -0.1059 0.9220 0.126 Uiso 1 1 calc R . .
C30 C 0.2381(16) -0.1840(9) 1.0344(13) 0.139(6) Uani 1 1 d . . .
H30 H 0.2882 -0.2219 1.0201 0.166 Uiso 1 1 calc R . .
C31 C 0.1956(14) -0.1838(8) 1.1110(12) 0.117(5) Uani 1 1 d . . .
H31 H 0.2116 -0.2201 1.1576 0.141 Uiso 1 1 calc R . .
C32 C 0.1214(10) -0.1179(7) 1.1077(8) 0.089(3) Uani 1 1 d . . .
H32 H 0.0805 -0.1035 1.1520 0.106 Uiso 1 1 calc R . .
C33 C 0.3422(14) 0.0249(8) 1.1509(12) 0.117(5) Uani 1 1 d . . .
H33 H 0.3003 0.0713 1.1467 0.140 Uiso 1 1 calc R . .
C34 C 0.4019(15) 0.0000(11) 1.0867(13) 0.137(6) Uani 1 1 d . . .
H34 H 0.4080 0.0258 1.0334 0.164 Uiso 1 1 calc R . .
C35 C 0.4556(14) -0.0775(12) 1.1192(19) 0.174(9) Uani 1 1 d . . .
H35 H 0.5020 -0.1094 1.0911 0.208 Uiso 1 1 calc R . .
C36 C 0.4185(14) -0.0911(11) 1.2046(14) 0.141(6) Uani 1 1 d . . .
H36 H 0.4354 -0.1347 1.2419 0.170 Uiso 1 1 calc R . .
C37 C 0.3509(14) -0.0248(9) 1.2202(12) 0.128(5) Uani 1 1 d . . .
H37 H 0.3181 -0.0174 1.2710 0.154 Uiso 1 1 calc R . .
F1 F 0.0580(10) 0.2006(6) 1.3462(8) 0.185(5) Uani 1 1 d . . .
F2 F -0.0721(8) 0.1267(6) 1.2673(8) 0.161(4) Uani 1 1 d . . .
F3 F 0.0718(8) 0.0620(7) 1.2180(9) 0.201(6) Uani 1 1 d . . .
F4 F 0.1937(8) 0.1439(6) 1.2901(10) 0.198(5) Uani 1 1 d . . .
F5 F 0.0697(15) 0.0739(7) 1.3551(9) 0.230(7) Uani 1 1 d . . .
F6 F 0.0529(12) 0.1920(9) 1.2033(9) 0.223(6) Uani 1 1 d . . .
P P 0.0655(3) 0.13372(17) 1.2810(2) 0.0816(10) Uani 1 1 d . . .
O1' O 0.2460(6) 0.1653(3) 0.8834(4) 0.0679(17) Uani 1 1 d . . .
O1W O -0.111(4) -0.343(2) 1.301(3) 0.33(3) Uani 0.50 1 d P . .
O3W O -0.0159(14) -0.2994(16) 1.175(3) 0.27(2) Uani 0.50 1 d P . .
O2W O 0.566(2) 0.051(3) 0.5216(19) 0.236(18) Uani 0.50 1 d P . .
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 0.0816(12) 0.0713(11) 0.0911(13) 0.0164(8) 0.0158(8) 0.0153(7)
C2 0.072(5) 0.049(5) 0.058(5) 0.007(4) 0.011(5) -0.011(4)
C2' 0.080(7) 0.062(6) 0.060(6) 0.001(5) 0.002(5) 0.002(5)
C3 0.081(7) 0.056(5) 0.080(7) 0.013(5) -0.007(5) -0.003(5)
C3' 0.073(6) 0.052(5) 0.074(7) -0.005(5) 0.015(5) -0.009(4)
C4' 0.069(6) 0.044(5) 0.074(6) 0.000(4) 0.008(5) 0.001(4)
C5' 0.082(7) 0.064(6) 0.071(6) 0.000(5) 0.020(5) -0.008(5)
C11 0.084(7) 0.066(6) 0.070(7) -0.012(5) -0.001(5) -0.007(5)
C12 0.159(13) 0.083(8) 0.078(9) 0.000(6) 0.031(8) -0.030(8)
C6' 0.082(7) 0.054(5) 0.076(7) -0.001(5) 0.021(5) -0.010(5)
C13 0.165(15) 0.146(14) 0.082(10) -0.022(9) 0.010(9) 0.007(12)
C14 0.142(13) 0.136(12) 0.089(9) 0.017(9) 0.037(9) -0.031(10)
C15 0.133(11) 0.091(8) 0.082(8) 0.003(7) 0.030(8) -0.024(7)
C16 0.081(7) 0.081(7) 0.075(7) 0.007(5) 0.025(5) -0.007(5)
C5 0.108(8) 0.053(5) 0.074(7) -0.010(5) 0.016(6) -0.023(5)
C6 0.166(13) 0.086(8) 0.098(9) -0.041(7) 0.061(9) -0.051(8)
C7 0.29(3) 0.113(12) 0.133(13) -0.064(11) 0.094(15) -0.082(14)
C8 0.170(15) 0.103(10) 0.103(10) -0.038(8) 0.039(10) -0.055(9)
C9 0.195(17) 0.094(9) 0.125(12) -0.027(9) 0.073(12) -0.067(10)
C10 0.131(11) 0.073(7) 0.097(9) -0.012(6) 0.045(8) -0.038(7)
C29 0.148(12) 0.086(8) 0.080(8) -0.004(6) 0.018(8) 0.037(8)
C30 0.170(16) 0.089(10) 0.136(14) -0.007(9) -0.029(12) 0.061(10)
C31 0.143(13) 0.085(9) 0.112(12) 0.018(8) -0.007(10) 0.006(8)
C32 0.089(8) 0.077(7) 0.093(8) 0.031(6) -0.002(6) 0.013(6)
C33 0.121(12) 0.083(9) 0.127(12) 0.024(9) -0.030(10) -0.014(8)
C34 0.125(13) 0.146(15) 0.148(15) 0.042(12) 0.044(12) -0.005(10)
C35 0.075(10) 0.170(17) 0.29(3) 0.048(18) 0.067(14) 0.037(10)
C36 0.099(12) 0.145(14) 0.175(17) 0.036(12) 0.013(11) 0.045(10)
C37 0.133(13) 0.107(11) 0.133(13) -0.015(10) -0.008(10) 0.001(9)
F1 0.192(10) 0.142(8) 0.236(12) -0.112(8) 0.083(9) -0.068(7)
F2 0.117(7) 0.155(8) 0.216(10) -0.055(8) 0.047(7) -0.036(6)
F3 0.131(7) 0.195(10) 0.287(15) -0.172(11) 0.061(8) -0.043(6)
F4 0.108(7) 0.161(9) 0.327(16) -0.098(10) 0.044(8) -0.044(6)
F5 0.315(19) 0.176(10) 0.187(12) 0.096(9) 0.014(11) 0.040(10)
F6 0.232(14) 0.247(14) 0.201(12) 0.116(11) 0.070(10) 0.005(10)
P 0.097(2) 0.0685(18) 0.081(2) -0.0135(15) 0.0190(16) -0.0113(14)
O1' 0.080(4) 0.054(3) 0.069(4) -0.002(3) 0.013(3) -0.012(3)
O1W 0.29(4) 0.31(4) 0.47(6) 0.21(4) 0.28(5) 0.24(4)
O3W 0.056(10) 0.23(3) 0.49(5) 0.29(3) -0.050(18) -0.045(13)
O2W 0.106(17) 0.41(5) 0.18(2) -0.18(3) 0.002(16) 0.06(2)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C30 1.994(16) . ?
Fe1 C31 2.014(15) . ?
Fe1 C32 2.032(12) . ?
Fe1 C29 2.037(13) . ?
Fe1 C3 2.061(10) . ?
Fe1 C34 2.052(16) . ?
Fe1 C35 2.043(17) . ?
Fe1 C36 2.060(17) . ?
Fe1 C33 2.078(14) . ?
Fe1 C37 2.108(16) . ?
C2 C2 1.257(18) 3_557 ?
C2 C4' 1.533(12) . ?
C2 C3 1.510(13) . ?
C2' C3' 1.380(13) . ?
C2' O1' 1.368(11) . ?
C2' C11 1.441(15) . ?
C3 C32 1.422(15) . ?
C3 C29 1.434(16) . ?
C3' C4' 1.411(13) . ?
C4' C5' 1.412(13) . ?
C5' C6' 1.398(13) . ?
C11 C12 1.383(15) . ?
C11 C16 1.413(14) . ?
C12 C13 1.386(19) . ?
C6' O1' 1.359(11) . ?
C6' C5 1.436(13) . ?
C13 C14 1.47(2) . ?
C14 C15 1.327(18) . ?
C15 C16 1.341(15) . ?
C5 C6 1.411(15) . ?
C5 C10 1.400(14) . ?
C6 C7 1.396(19) . ?
C7 C8 1.42(2) . ?
C8 C9 1.311(17) . ?
C9 C10 1.372(16) . ?
C29 C30 1.435(19) . ?
C30 C31 1.34(2) . ?
C31 C32 1.424(18) . ?
C33 C37 1.334(19) . ?
C33 C34 1.37(2) . ?
C34 C35 1.51(2) . ?
C35 C36 1.46(3) . ?
C36 C37 1.43(2) . ?
F1 P 1.517(8) . ?
F2 P 1.626(10) . ?
F3 P 1.557(8) . ?
F4 P 1.524(10) . ?
F5 P 1.507(11) . ?
F6 P 1.522(11) . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C30 Fe1 C31 39.2(6) . . ?
C30 Fe1 C32 67.4(7) . . ?
C31 Fe1 C32 41.2(5) . . ?
C30 Fe1 C29 41.7(5) . . ?
C31 Fe1 C29 69.3(6) . . ?
C32 Fe1 C29 69.0(6) . . ?
C30 Fe1 C3 68.2(5) . . ?
C31 Fe1 C3 68.9(5) . . ?
C32 Fe1 C3 40.7(4) . . ?
C29 Fe1 C3 41.0(5) . . ?
C30 Fe1 C34 132.1(9) . . ?
C31 Fe1 C34 166.3(7) . . ?
C32 Fe1 C34 152.5(6) . . ?
C29 Fe1 C34 111.0(7) . . ?
C3 Fe1 C34 120.9(6) . . ?
C30 Fe1 C35 106.7(8) . . ?
C31 Fe1 C35 123.8(7) . . ?
C32 Fe1 C35 162.4(7) . . ?
C29 Fe1 C35 118.4(9) . . ?
C3 Fe1 C35 154.6(8) . . ?
C34 Fe1 C35 43.2(7) . . ?
C30 Fe1 C36 115.6(7) . . ?
C31 Fe1 C36 103.5(7) . . ?
C32 Fe1 C36 124.4(7) . . ?
C29 Fe1 C36 151.4(6) . . ?
C3 Fe1 C36 163.7(7) . . ?
C34 Fe1 C36 69.4(8) . . ?
C35 Fe1 C36 41.6(8) . . ?
C30 Fe1 C33 170.5(9) . . ?
C31 Fe1 C33 150.3(8) . . ?
C32 Fe1 C33 120.0(7) . . ?
C29 Fe1 C33 132.9(6) . . ?
C3 Fe1 C33 112.9(5) . . ?
C34 Fe1 C33 38.7(6) . . ?
C35 Fe1 C33 68.1(8) . . ?
C36 Fe1 C33 66.3(6) . . ?
C30 Fe1 C37 149.5(7) . . ?
C31 Fe1 C37 117.2(7) . . ?
C32 Fe1 C37 108.2(6) . . ?
C29 Fe1 C37 167.6(6) . . ?
C3 Fe1 C37 129.3(6) . . ?
C34 Fe1 C37 65.4(7) . . ?
C35 Fe1 C37 67.9(9) . . ?
C36 Fe1 C37 40.1(6) . . ?
C33 Fe1 C37 37.2(5) . . ?
C2 C2 C4' 122.7(10) 3_557 . ?
C2 C2 C3 125.7(10) 3_557 . ?
C4' C2 C3 111.6(8) . . ?
C3' C2' O1' 118.8(9) . . ?
C3' C2' C11 127.7(9) . . ?
O1' C2' C11 113.4(8) . . ?
C32 C3 C29 107.7(10) . . ?
C32 C3 C2 124.4(10) . . ?
C29 C3 C2 128.0(10) . . ?
C32 C3 Fe1 68.6(6) . . ?
C29 C3 Fe1 68.6(7) . . ?
C2 C3 Fe1 128.1(7) . . ?
C2' C3' C4' 119.3(8) . . ?
C5' C4' C3' 120.6(8) . . ?
C5' C4' C2 116.9(8) . . ?
C3' C4' C2 122.4(8) . . ?
C6' C5' C4' 117.9(9) . . ?
C12 C11 C16 118.4(10) . . ?
C12 C11 C2' 120.6(10) . . ?
C16 C11 C2' 120.7(9) . . ?
C13 C12 C11 122.7(13) . . ?
O1' C6' C5' 119.5(8) . . ?
O1' C6' C5 113.6(8) . . ?
C5' C6' C5 126.8(10) . . ?
C12 C13 C14 116.0(14) . . ?
C15 C14 C13 119.2(13) . . ?
C14 C15 C16 124.4(12) . . ?
C15 C16 C11 119.2(11) . . ?
C6 C5 C10 119.8(9) . . ?
C6 C5 C6' 118.1(10) . . ?
C10 C5 C6' 122.1(10) . . ?
C5 C6 C7 117.9(12) . . ?
C8 C7 C6 121.1(14) . . ?
C9 C8 C7 117.9(13) . . ?
C8 C9 C10 124.7(13) . . ?
C9 C10 C5 118.5(11) . . ?
C30 C29 C3 104.8(13) . . ?
C30 C29 Fe1 67.6(8) . . ?
C3 C29 Fe1 70.4(6) . . ?
C29 C30 C31 111.8(13) . . ?
C29 C30 Fe1 70.7(8) . . ?
C31 C30 Fe1 71.2(9) . . ?
C32 C31 C30 107.5(13) . . ?
C32 C31 Fe1 70.1(7) . . ?
C30 C31 Fe1 69.6(10) . . ?
C31 C32 C3 108.2(12) . . ?
C31 C32 Fe1 68.7(8) . . ?
C3 C32 Fe1 70.7(7) . . ?
C37 C33 C34 112.5(16) . . ?
C37 C33 Fe1 72.6(9) . . ?
C34 C33 Fe1 69.6(10) . . ?
C33 C34 C35 106.5(16) . . ?
C33 C34 Fe1 71.6(9) . . ?
C35 C34 Fe1 68.1(9) . . ?
C36 C35 C34 104.3(16) . . ?
C36 C35 Fe1 69.8(9) . . ?
C34 C35 Fe1 68.7(9) . . ?
C37 C36 C35 106.9(16) . . ?
C37 C36 Fe1 71.7(9) . . ?
C35 C36 Fe1 68.6(10) . . ?
C33 C37 C36 109.7(17) . . ?
C33 C37 Fe1 70.2(9) . . ?
C36 C37 Fe1 68.1(10) . . ?
F6 P F5 176.0(9) . . ?
F6 P F1 90.2(8) . . ?
F5 P F1 91.2(8) . . ?
F6 P F4 87.4(8) . . ?
F5 P F4 96.3(9) . . ?
F1 P F4 91.9(6) . . ?
F6 P F3 92.7(9) . . ?
F5 P F3 85.9(9) . . ?
F1 P F3 176.9(8) . . ?
F4 P F3 89.2(5) . . ?
F6 P F2 89.5(7) . . ?
F5 P F2 86.7(8) . . ?
F1 P F2 87.8(5) . . ?
F4 P F2 176.9(8) . . ?
F3 P F2 91.3(5) . . ?
C6' O1' C2' 123.6(7) . . ?
_diffrn_measured_fraction_theta_max 0.909
_diffrn_reflns_theta_full        25.61
_diffrn_measured_fraction_theta_full 0.909
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.095