 
data_s92 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C34 H24 Fe2 O2' 
_chemical_formula_weight          576.23 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Fe'  'Fe'   0.3463   0.8444 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Triclinic 
_symmetry_space_group_name_H-M    P-1 
_symmetry_Space_group_name_hall	  '-P 1'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    9.9133(2) 
_cell_length_b                    11.0918(4) 
_cell_length_c                    11.8105(4) 
_cell_angle_alpha                 83.1230(10) 
_cell_angle_beta                  66.0480(12) 
_cell_angle_gamma                 83.6670(12) 
_cell_volume                      1175.54(6) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     9355 
_cell_measurement_theta_min       2.91 
_cell_measurement_theta_max       27.48 
 
_exptl_crystal_description        Plate 
_exptl_crystal_colour             'dark brown' 
_exptl_crystal_size_max           0.50 
_exptl_crystal_size_mid           0.15 
_exptl_crystal_size_min           0.02 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.628 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              592 
_exptl_absorpt_coefficient_mu     1.268 
_exptl_absorpt_correction_type    Empirical 
_exptl_absorpt_correction_T_min   0.5698 
_exptl_absorpt_correction_T_max   0.9751 
_exptl_absorpt_process_details    'SORTAV (R. H. Blessing, 1995, 1997)' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       150(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method        'ω and φ scans to fill Ewald sphere'
_diffrn_detector_area_resol_mean  '9.091 pixels/mm'
_diffrn_standards_number          'n/a'
_diffrn_standards_interval_count  'n/a'
_diffrn_standards_interval_time   'n/a'
_diffrn_standards_decay_%         'n/a'
_diffrn_reflns_number             9641 
_diffrn_reflns_av_R_equivalents   0.0746 
_diffrn_reflns_av_sigmaI/netI     0.0636 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -13 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          3.01 
_diffrn_reflns_theta_max          25.25 
_reflns_number_total              4203 
_reflns_number_gt                 3451 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        
;
'DENZO (Otwinowski and Minor, 1997) & COLLECT (Hooft, 1998) '
;
_computing_cell_refinement        'DENZO and COLLECT'
_computing_data_reduction         'DENZO and COLLECT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)' 
_computing_molecular_graphics     ?
_computing_publication_material   SHELXL-97
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0009P)²+3.4630P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        0 
_refine_ls_number_reflns          4203 
_refine_ls_number_parameters      367 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0615 
_refine_ls_R_factor_gt            0.0494 
_refine_ls_wR_factor_ref          0.1121 
_refine_ls_wR_factor_gt           0.1079 
_refine_ls_goodness_of_fit_ref    1.002 
_refine_ls_restrained_S_all       1.002 
_refine_ls_shift/su_max           0.005 
_refine_ls_shift/su_mean          0.001 
 
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 0.17239(6) 0.08660(5) 0.11196(5) 0.03033(16) Uani 1 1 d . . . 
O1 O 0.5956(3) -0.1959(3) 0.3667(3) 0.0434(7) Uani 1 1 d . . . 
C1 C 0.1410(4) -0.0082(3) 0.2803(4) 0.0323(9) Uani 1 1 d . . . 
C2 C 0.1931(5) -0.0886(3) 0.1816(4) 0.0325(9) Uani 1 1 d . . . 
H2 H 0.2818 -0.1399 0.1576 0.025(10) Uiso 1 1 calc R . . 
C3 C 0.0888(5) -0.0775(4) 0.1269(4) 0.0351(9) Uani 1 1 d . . . 
H3 H 0.0949 -0.1212 0.0603 0.042(12) Uiso 1 1 calc R . . 
C4 C -0.0255(5) 0.0087(4) 0.1871(4) 0.0365(9) Uani 1 1 d . . . 
H4 H -0.1093 0.0335 0.1680 0.033(11) Uiso 1 1 calc R . . 
C5 C 0.0058(4) 0.0519(4) 0.2807(4) 0.0356(9) Uani 1 1 d . . . 
H5 H -0.0534 0.1113 0.3352 0.047(13) Uiso 1 1 calc R . . 
C6 C 0.3343(5) 0.2022(4) 0.0702(4) 0.0449(11) Uani 1 1 d . . . 
H6 H 0.3937 0.2041 0.1160 0.051(13) Uiso 1 1 calc R . . 
C7 C 0.3668(5) 0.1316(4) -0.0315(4) 0.0478(11) Uani 1 1 d . . . 
H7 H 0.4521 0.0784 -0.0676 0.046(12) Uiso 1 1 calc R . . 
C8 C 0.2465(6) 0.1565(5) -0.0680(4) 0.0540(13) Uani 1 1 d . . . 
H8 H 0.2366 0.1221 -0.1339 0.10(2) Uiso 1 1 calc R . . 
C9 C 0.1459(6) 0.2388(5) 0.0080(5) 0.0611(14) Uani 1 1 d . . . 
H9 H 0.0548 0.2700 0.0037 0.11(2) Uiso 1 1 calc R . . 
C10 C 0.1995(5) 0.2684(4) 0.0911(5) 0.0498(12) Uani 1 1 d . . . 
H10 H 0.1524 0.3246 0.1525 0.077(18) Uiso 1 1 calc R . . 
C11 C 0.2169(4) 0.0132(3) 0.3594(3) 0.0297(8) Uani 1 1 d . . . 
C12 C 0.3424(4) -0.0569(3) 0.3594(3) 0.0301(8) Uani 1 1 d . . . 
H12 H 0.3772 -0.1250 0.3110 0.032(10) Uiso 1 1 calc R . . 
C13 C 0.4184(4) -0.0291(3) 0.4288(3) 0.0279(8) Uani 1 1 d . . . 
C14 C 0.3650(4) 0.0699(3) 0.5037(3) 0.0281(8) Uani 1 1 d . . . 
C15 C 0.2360(4) 0.1353(3) 0.5086(3) 0.0323(9) Uani 1 1 d . . . 
H15 H 0.1976 0.2005 0.5607 0.049(13) Uiso 1 1 calc R . . 
C16 C 0.1620(4) 0.1076(4) 0.4395(3) 0.0336(9) Uani 1 1 d . . . 
H16 H 0.0724 0.1530 0.4459 0.031(10) Uiso 1 1 calc R . . 
C17 C 0.5532(4) -0.1052(3) 0.4252(3) 0.0311(8) Uani 1 1 d . . . 
Fe1' Fe -0.43724(6) 0.39615(5) 0.22456(5) 0.02935(16) Uani 1 1 d . . . 
O1' O -0.1235(3) 0.2903(3) 0.6106(3) 0.0438(7) Uani 1 1 d . . . 
C1' C -0.2281(4) 0.3605(3) 0.2165(3) 0.0300(8) Uani 1 1 d . . . 
C2' C -0.2268(4) 0.3901(4) 0.0931(4) 0.0363(9) Uani 1 1 d . . . 
H2' H -0.1796 0.4555 0.0359 0.043(12) Uiso 1 1 calc R . . 
C3' C -0.3088(5) 0.3034(4) 0.0731(4) 0.0402(10) Uani 1 1 d . . . 
H3' H -0.3259 0.3010 -0.0001 0.056(14) Uiso 1 1 calc R . . 
C4' C -0.3608(5) 0.2209(4) 0.1814(4) 0.0396(10) Uani 1 1 d . . . 
H4' H -0.4189 0.1542 0.1932 0.033(11) Uiso 1 1 calc R . . 
C5' C -0.3107(4) 0.2557(3) 0.2684(4) 0.0358(9) Uani 1 1 d . . . 
H5' H -0.3291 0.2156 0.3485 0.028(10) Uiso 1 1 calc R . . 
C6' C -0.5294(5) 0.5396(4) 0.3317(5) 0.0476(11) Uani 1 1 d . . . 
H6' H -0.4833 0.5821 0.3701 0.085(19) Uiso 1 1 calc R . . 
C7' C -0.5273(5) 0.5700(4) 0.2111(4) 0.0445(11) Uani 1 1 d . . . 
H7' H -0.4790 0.6353 0.1543 0.038(11) Uiso 1 1 calc R . . 
C8' C -0.6109(4) 0.4847(4) 0.1905(4) 0.0395(10) Uani 1 1 d . . . 
H8' H -0.6286 0.4830 0.1175 0.059(15) Uiso 1 1 calc R . . 
C9' C -0.6627(4) 0.4033(4) 0.2981(4) 0.0387(10) Uani 1 1 d . . . 
H9' H -0.7221 0.3375 0.3102 0.031(10) Uiso 1 1 calc R . . 
C10' C -0.6108(5) 0.4364(4) 0.3855(4) 0.0418(10) Uani 1 1 d . . . 
H10' H -0.6280 0.3962 0.4653 0.032(10) Uiso 1 1 calc R . . 
C11' C -0.1558(4) 0.4264(3) 0.2749(3) 0.0298(8) Uani 1 1 d . . . 
C12' C -0.1459(4) 0.3795(3) 0.3870(3) 0.0300(8) Uani 1 1 d . . . 
H12' H -0.1899 0.3058 0.4274 0.025(9) Uiso 1 1 calc R . . 
C13' C -0.0724(4) 0.4394(3) 0.4400(3) 0.0270(8) Uani 1 1 d . . . 
C14' C -0.0090(4) 0.5479(3) 0.3833(3) 0.0278(8) Uani 1 1 d . . . 
C15' C -0.0206(4) 0.5965(4) 0.2723(4) 0.0344(9) Uani 1 1 d . . . 
H15' H 0.0220 0.6709 0.2325 0.040(11) Uiso 1 1 calc R . . 
C16' C -0.0934(4) 0.5367(4) 0.2207(4) 0.0352(9) Uani 1 1 d . . . 
H16' H -0.1016 0.5715 0.1460 0.048(13) Uiso 1 1 calc R . . 
C17' C -0.0679(4) 0.3857(3) 0.5609(3) 0.0300(8) Uani 1 1 d . . . 
 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Fe1 C9 2.024(5) . ? 
Fe1 C6 2.030(4) . ? 
Fe1 C8 2.030(4) . ? 
Fe1 C5 2.033(4) . ? 
Fe1 C10 2.036(4) . ? 
Fe1 C2 2.040(4) . ? 
Fe1 C4 2.040(4) . ? 
Fe1 C3 2.042(4) . ? 
Fe1 C7 2.047(4) . ? 
Fe1 C1 2.055(4) . ? 
O1 C17 1.227(4) . ? 
C1 C5 1.428(6) . ? 
C1 C2 1.442(5) . ? 
C1 C11 1.471(5) . ? 
C2 C3 1.414(5) . ? 
C2 H2 0.9500 . ? 
C3 C4 1.405(6) . ? 
C3 H3 0.9500 . ? 
C4 C5 1.410(5) . ? 
C4 H4 0.9500 . ? 
C5 H5 0.9500 . ? 
C6 C10 1.395(7) . ? 
C6 C7 1.420(6) . ? 
C6 H6 0.9500 . ? 
C7 C8 1.415(7) . ? 
C7 H7 0.9500 . ? 
C8 C9 1.379(8) . ? 
C8 H8 0.9500 . ? 
C9 C10 1.374(7) . ? 
C9 H9 0.9500 . ? 
C10 H10 0.9500 . ? 
C11 C12 1.392(5) . ? 
C11 C16 1.407(5) . ? 
C12 C13 1.395(5) . ? 
C12 H12 0.9500 . ? 
C13 C14 1.413(5) . ? 
C13 C17 1.488(5) . ? 
C14 C15 1.382(5) . ? 
C14 C17 1.488(5) 2_656 ? 
C15 C16 1.377(5) . ? 
C15 H15 0.9500 . ? 
C16 H16 0.9500 . ? 
C17 C14 1.488(5) 2_656 ? 
Fe1' C1' 2.033(4) . ? 
Fe1' C2' 2.033(4) . ? 
Fe1' C10' 2.037(4) . ? 
Fe1' C9' 2.039(4) . ? 
Fe1' C5' 2.043(4) . ? 
Fe1' C3' 2.045(4) . ? 
Fe1' C8' 2.045(4) . ? 
Fe1' C6' 2.048(4) . ? 
Fe1' C7' 2.050(4) . ? 
Fe1' C4' 2.053(4) . ? 
O1' C17' 1.218(4) . ? 
C1' C5' 1.424(5) . ? 
C1' C2' 1.450(5) . ? 
C1' C11' 1.471(5) . ? 
C2' C3' 1.423(6) . ? 
C2' H2' 0.9500 . ? 
C3' C4' 1.424(6) . ? 
C3' H3' 0.9500 . ? 
C4' C5' 1.416(6) . ? 
C4' H4' 0.9500 . ? 
C5' H5' 0.9500 . ? 
C6' C10' 1.407(6) . ? 
C6' C7' 1.416(7) . ? 
C6' H6' 0.9500 . ? 
C7' C8' 1.426(6) . ? 
C7' H7' 0.9500 . ? 
C8' C9' 1.411(6) . ? 
C8' H8' 0.9500 . ? 
C9' C10' 1.424(6) . ? 
C9' H9' 0.9500 . ? 
C10' H10' 0.9500 . ? 
C11' C16' 1.395(5) . ? 
C11' C12' 1.401(5) . ? 
C12' C13' 1.394(5) . ? 
C12' H12' 0.9500 . ? 
C13' C14' 1.386(5) . ? 
C13' C17' 1.495(5) . ? 
C14' C15' 1.401(5) . ? 
C14' C17' 1.486(5) 2_566 ? 
C15' C16' 1.375(5) . ? 
C15' H15' 0.9500 . ? 
C16' H16' 0.9500 . ? 
C17' C14' 1.486(5) 2_566 ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
C9 Fe1 C6 67.5(2) . . ? 
C9 Fe1 C8 39.8(2) . . ? 
C6 Fe1 C8 67.81(18) . . ? 
C9 Fe1 C5 117.3(2) . . ? 
C6 Fe1 C5 126.76(17) . . ? 
C8 Fe1 C5 151.24(19) . . ? 
C9 Fe1 C10 39.6(2) . . ? 
C6 Fe1 C10 40.12(19) . . ? 
C8 Fe1 C10 66.8(2) . . ? 
C5 Fe1 C10 107.07(19) . . ? 
C9 Fe1 C2 165.1(2) . . ? 
C6 Fe1 C2 121.21(18) . . ? 
C8 Fe1 C2 129.0(2) . . ? 
C5 Fe1 C2 68.71(17) . . ? 
C10 Fe1 C2 154.65(19) . . ? 
C9 Fe1 C4 106.7(2) . . ? 
C6 Fe1 C4 163.29(19) . . ? 
C8 Fe1 C4 118.47(17) . . ? 
C5 Fe1 C4 40.51(15) . . ? 
C10 Fe1 C4 125.60(19) . . ? 
C2 Fe1 C4 68.37(16) . . ? 
C9 Fe1 C3 126.8(2) . . ? 
C6 Fe1 C3 155.59(19) . . ? 
C8 Fe1 C3 109.22(18) . . ? 
C5 Fe1 C3 67.99(16) . . ? 
C10 Fe1 C3 163.03(19) . . ? 
C2 Fe1 C3 40.52(15) . . ? 
C4 Fe1 C3 40.26(16) . . ? 
C9 Fe1 C7 67.8(2) . . ? 
C6 Fe1 C7 40.75(18) . . ? 
C8 Fe1 C7 40.61(19) . . ? 
C5 Fe1 C7 165.63(18) . . ? 
C10 Fe1 C7 67.68(19) . . ? 
C2 Fe1 C7 109.91(18) . . ? 
C4 Fe1 C7 153.44(18) . . ? 
C3 Fe1 C7 120.93(18) . . ? 
C9 Fe1 C1 151.7(2) . . ? 
C6 Fe1 C1 108.64(16) . . ? 
C8 Fe1 C1 167.1(2) . . ? 
C5 Fe1 C1 40.88(16) . . ? 
C10 Fe1 C1 119.14(18) . . ? 
C2 Fe1 C1 41.22(15) . . ? 
C4 Fe1 C1 68.62(16) . . ? 
C3 Fe1 C1 68.53(15) . . ? 
C7 Fe1 C1 128.71(18) . . ? 
C5 C1 C2 106.5(3) . . ? 
C5 C1 C11 126.8(4) . . ? 
C2 C1 C11 126.7(4) . . ? 
C5 C1 Fe1 68.7(2) . . ? 
C2 C1 Fe1 68.8(2) . . ? 
C11 C1 Fe1 124.4(3) . . ? 
C3 C2 C1 107.8(4) . . ? 
C3 C2 Fe1 69.8(2) . . ? 
C1 C2 Fe1 69.9(2) . . ? 
C3 C2 H2 126.1 . . ? 
C1 C2 H2 126.1 . . ? 
Fe1 C2 H2 125.7 . . ? 
C4 C3 C2 108.8(3) . . ? 
C4 C3 Fe1 69.8(2) . . ? 
C2 C3 Fe1 69.7(2) . . ? 
C4 C3 H3 125.6 . . ? 
C2 C3 H3 125.6 . . ? 
Fe1 C3 H3 126.6 . . ? 
C3 C4 C5 108.1(4) . . ? 
C3 C4 Fe1 70.0(2) . . ? 
C5 C4 Fe1 69.5(2) . . ? 
C3 C4 H4 126.0 . . ? 
C5 C4 H4 126.0 . . ? 
Fe1 C4 H4 126.2 . . ? 
C4 C5 C1 108.8(4) . . ? 
C4 C5 Fe1 70.0(2) . . ? 
C1 C5 Fe1 70.4(2) . . ? 
C4 C5 H5 125.6 . . ? 
C1 C5 H5 125.6 . . ? 
Fe1 C5 H5 125.6 . . ? 
C10 C6 C7 107.8(4) . . ? 
C10 C6 Fe1 70.1(2) . . ? 
C7 C6 Fe1 70.3(2) . . ? 
C10 C6 H6 126.1 . . ? 
C7 C6 H6 126.1 . . ? 
Fe1 C6 H6 125.1 . . ? 
C8 C7 C6 106.1(4) . . ? 
C8 C7 Fe1 69.0(2) . . ? 
C6 C7 Fe1 69.0(2) . . ? 
C8 C7 H7 127.0 . . ? 
C6 C7 H7 127.0 . . ? 
Fe1 C7 H7 126.6 . . ? 
C9 C8 C7 108.7(4) . . ? 
C9 C8 Fe1 69.9(3) . . ? 
C7 C8 Fe1 70.4(2) . . ? 
C9 C8 H8 125.6 . . ? 
C7 C8 H8 125.6 . . ? 
Fe1 C8 H8 125.7 . . ? 
C10 C9 C8 108.7(5) . . ? 
C10 C9 Fe1 70.7(3) . . ? 
C8 C9 Fe1 70.4(3) . . ? 
C10 C9 H9 125.7 . . ? 
C8 C9 H9 125.7 . . ? 
Fe1 C9 H9 124.9 . . ? 
C9 C10 C6 108.8(5) . . ? 
C9 C10 Fe1 69.7(3) . . ? 
C6 C10 Fe1 69.7(2) . . ? 
C9 C10 H10 125.6 . . ? 
C6 C10 H10 125.6 . . ? 
Fe1 C10 H10 126.5 . . ? 
C12 C11 C16 117.8(3) . . ? 
C12 C11 C1 122.7(3) . . ? 
C16 C11 C1 119.6(4) . . ? 
C11 C12 C13 121.4(3) . . ? 
C11 C12 H12 119.3 . . ? 
C13 C12 H12 119.3 . . ? 
C12 C13 C14 119.6(3) . . ? 
C12 C13 C17 119.9(3) . . ? 
C14 C13 C17 120.5(3) . . ? 
C15 C14 C13 118.8(3) . . ? 
C15 C14 C17 120.3(3) . 2_656 ? 
C13 C14 C17 121.0(3) . 2_656 ? 
C16 C15 C14 121.3(3) . . ? 
C16 C15 H15 119.4 . . ? 
C14 C15 H15 119.4 . . ? 
C15 C16 C11 121.0(4) . . ? 
C15 C16 H16 119.5 . . ? 
C11 C16 H16 119.5 . . ? 
O1 C17 C13 121.1(3) . . ? 
O1 C17 C14 120.4(4) . 2_656 ? 
C13 C17 C14 118.5(3) . 2_656 ? 
C1' Fe1' C2' 41.80(15) . . ? 
C1' Fe1' C10' 121.69(16) . . ? 
C2' Fe1' C10' 158.72(17) . . ? 
C1' Fe1' C9' 158.51(16) . . ? 
C2' Fe1' C9' 158.63(17) . . ? 
C10' Fe1' C9' 40.90(17) . . ? 
C1' Fe1' C5' 40.91(15) . . ? 
C2' Fe1' C5' 69.06(17) . . ? 
C10' Fe1' C5' 107.23(18) . . ? 
C9' Fe1' C5' 122.98(17) . . ? 
C1' Fe1' C3' 69.32(16) . . ? 
C2' Fe1' C3' 40.84(16) . . ? 
C10' Fe1' C3' 159.02(18) . . ? 
C9' Fe1' C3' 122.97(17) . . ? 
C5' Fe1' C3' 68.38(17) . . ? 
C1' Fe1' C8' 159.08(17) . . ? 
C2' Fe1' C8' 122.44(17) . . ? 
C10' Fe1' C8' 68.61(18) . . ? 
C9' Fe1' C8' 40.42(17) . . ? 
C5' Fe1' C8' 158.87(17) . . ? 
C3' Fe1' C8' 107.67(17) . . ? 
C1' Fe1' C6' 107.00(17) . . ? 
C2' Fe1' C6' 122.92(18) . . ? 
C10' Fe1' C6' 40.30(18) . . ? 
C9' Fe1' C6' 67.86(17) . . ? 
C5' Fe1' C6' 122.99(19) . . ? 
C3' Fe1' C6' 159.28(19) . . ? 
C8' Fe1' C6' 68.09(18) . . ? 
C1' Fe1' C7' 122.38(17) . . ? 
C2' Fe1' C7' 107.08(17) . . ? 
C10' Fe1' C7' 68.40(18) . . ? 
C9' Fe1' C7' 68.17(17) . . ? 
C5' Fe1' C7' 158.84(18) . . ? 
C3' Fe1' C7' 123.14(19) . . ? 
C8' Fe1' C7' 40.75(17) . . ? 
C6' Fe1' C7' 40.43(19) . . ? 
C1' Fe1' C4' 68.95(16) . . ? 
C2' Fe1' C4' 68.85(17) . . ? 
C10' Fe1' C4' 122.76(18) . . ? 
C9' Fe1' C4' 107.83(17) . . ? 
C5' Fe1' C4' 40.44(16) . . ? 
C3' Fe1' C4' 40.68(17) . . ? 
C8' Fe1' C4' 123.09(17) . . ? 
C6' Fe1' C4' 158.7(2) . . ? 
C7' Fe1' C4' 159.35(18) . . ? 
C5' C1' C2' 107.0(3) . . ? 
C5' C1' C11' 127.2(3) . . ? 
C2' C1' C11' 125.8(3) . . ? 
C5' C1' Fe1' 69.9(2) . . ? 
C2' C1' Fe1' 69.1(2) . . ? 
C11' C1' Fe1' 126.5(3) . . ? 
C3' C2' C1' 107.6(4) . . ? 
C3' C2' Fe1' 70.0(2) . . ? 
C1' C2' Fe1' 69.1(2) . . ? 
C3' C2' H2' 126.2 . . ? 
C1' C2' H2' 126.2 . . ? 
Fe1' C2' H2' 126.3 . . ? 
C4' C3' C2' 108.4(4) . . ? 
C4' C3' Fe1' 69.9(2) . . ? 
C2' C3' Fe1' 69.1(2) . . ? 
C4' C3' H3' 125.8 . . ? 
C2' C3' H3' 125.8 . . ? 
Fe1' C3' H3' 126.7 . . ? 
C5' C4' C3' 108.0(4) . . ? 
C5' C4' Fe1' 69.4(2) . . ? 
C3' C4' Fe1' 69.4(2) . . ? 
C5' C4' H4' 126.0 . . ? 
C3' C4' H4' 126.0 . . ? 
Fe1' C4' H4' 126.8 . . ? 
C4' C5' C1' 109.0(4) . . ? 
C4' C5' Fe1' 70.1(2) . . ? 
C1' C5' Fe1' 69.2(2) . . ? 
C4' C5' H5' 125.5 . . ? 
C1' C5' H5' 125.5 . . ? 
Fe1' C5' H5' 126.8 . . ? 
C10' C6' C7' 108.9(4) . . ? 
C10' C6' Fe1' 69.5(2) . . ? 
C7' C6' Fe1' 69.9(2) . . ? 
C10' C6' H6' 125.5 . . ? 
C7' C6' H6' 125.5 . . ? 
Fe1' C6' H6' 126.7 . . ? 
C6' C7' C8' 107.5(4) . . ? 
C6' C7' Fe1' 69.7(2) . . ? 
C8' C7' Fe1' 69.4(2) . . ? 
C6' C7' H7' 126.3 . . ? 
C8' C7' H7' 126.3 . . ? 
Fe1' C7' H7' 126.2 . . ? 
C9' C8' C7' 107.7(4) . . ? 
C9' C8' Fe1' 69.5(2) . . ? 
C7' C8' Fe1' 69.8(2) . . ? 
C9' C8' H8' 126.1 . . ? 
C7' C8' H8' 126.1 . . ? 
Fe1' C8' H8' 126.1 . . ? 
C8' C9' C10' 108.5(4) . . ? 
C8' C9' Fe1' 70.0(2) . . ? 
C10' C9' Fe1' 69.5(2) . . ? 
C8' C9' H9' 125.8 . . ? 
C10' C9' H9' 125.8 . . ? 
Fe1' C9' H9' 126.3 . . ? 
C6' C10' C9' 107.3(4) . . ? 
C6' C10' Fe1' 70.2(2) . . ? 
C9' C10' Fe1' 69.6(2) . . ? 
C6' C10' H10' 126.3 . . ? 
C9' C10' H10' 126.3 . . ? 
Fe1' C10' H10' 125.4 . . ? 
C16' C11' C12' 117.6(3) . . ? 
C16' C11' C1' 121.6(3) . . ? 
C12' C11' C1' 120.8(3) . . ? 
C13' C12' C11' 120.9(3) . . ? 
C13' C12' H12' 119.6 . . ? 
C11' C12' H12' 119.6 . . ? 
C14' C13' C12' 120.4(3) . . ? 
C14' C13' C17' 121.2(3) . . ? 
C12' C13' C17' 118.3(3) . . ? 
C13' C14' C15' 119.0(3) . . ? 
C13' C14' C17' 121.4(3) . 2_566 ? 
C15' C14' C17' 119.6(3) . 2_566 ? 
C16' C15' C14' 120.1(4) . . ? 
C16' C15' H15' 119.9 . . ? 
C14' C15' H15' 119.9 . . ? 
C15' C16' C11' 121.9(4) . . ? 
C15' C16' H16' 119.1 . . ? 
C11' C16' H16' 119.1 . . ? 
O1' C17' C14' 121.4(3) . 2_566 ? 
O1' C17' C13' 121.2(3) . . ? 
C14' C17' C13' 117.4(3) 2_566 . ? 
 
_diffrn_measured_fraction_theta_max    0.988 
_diffrn_reflns_theta_full              25.25 
_diffrn_measured_fraction_theta_full   0.988 
_refine_diff_density_max    0.924 
_refine_diff_density_min   -0.735 
_refine_diff_density_rms    0.087 
