 
data_01src618 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
Simon Aldridge
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C19 H5 B F10 Fe O2' 
_chemical_formula_weight          521.89 
 
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' 
 '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' 
 
_symmetry_cell_setting            Triclinic
_symmetry_space_group_name_H-M    P-1
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    10.6895(2) 
_cell_length_b                    13.4060(2) 
_cell_length_c                    13.6885(2) 
_cell_angle_alpha                 93.628(3) 
_cell_angle_beta                  93.588(3) 
_cell_angle_gamma                 113.060(3) 
_cell_volume                      1793.08(5) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     120(2) 
_cell_measurement_reflns_used     8404 
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       26.02
 
_exptl_crystal_description        block 
_exptl_crystal_colour             colourless 
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.933 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1024 
_exptl_absorpt_coefficient_mu     0.959 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.8314 
_exptl_absorpt_correction_T_max   0.9102 
_exptl_absorpt_process_details    'SORTAV (Blessing, 1997)' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       120(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Bruker-Nonius FR%91 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker-Nonius KappaCCD' 
_diffrn_measurement_method        'Φ & ω scans' 
_diffrn_detector_area_resol_mean  9.091 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             12458 
_diffrn_reflns_av_R_equivalents   0.0589 
_diffrn_reflns_av_sigmaI/netI     0.1042 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        16 
_diffrn_reflns_theta_min          3.00 
_diffrn_reflns_theta_max          25.03 
_reflns_number_total              6094 
_reflns_number_gt                 4084 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, 1998)'
_computing_cell_refinement        'DENZO & COLLECT'
_computing_data_reduction         'DENZO & COLLECT' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          6094 
_refine_ls_number_parameters      595 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0829 
_refine_ls_R_factor_gt            0.0431 
_refine_ls_wR_factor_ref          0.0858 
_refine_ls_wR_factor_gt           0.0741 
_refine_ls_goodness_of_fit_ref    0.942 
_refine_ls_restrained_S_all       0.942 
_refine_ls_shift/su_max           0.023 
_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 0.56769(6) 0.24589(4) 0.45921(3) 0.01710(15) Uani 1 1 d . . . 
Fe2 Fe 0.32135(6) -0.25383(4) 1.03181(3) 0.01762(15) Uani 1 1 d . . . 
F16 F 0.1237(2) -0.10609(16) 1.21431(13) 0.0243(5) Uani 1 1 d . . . 
F17 F 0.0139(2) -0.15195(17) 1.38736(13) 0.0290(6) Uani 1 1 d . . . 
F6 F 0.3685(2) 0.40745(16) 0.64039(13) 0.0257(5) Uani 1 1 d . . . 
F20 F 0.0292(2) -0.47830(16) 1.13829(13) 0.0240(5) Uani 1 1 d . . . 
F14 F -0.3002(2) -0.35687(18) 0.87205(14) 0.0296(6) Uani 1 1 d . . . 
F15 F -0.1250(2) -0.40356(16) 0.99138(13) 0.0239(5) Uani 1 1 d . . . 
F5 F 0.1507(2) 0.06197(16) 0.46982(13) 0.0254(5) Uani 1 1 d . . . 
F19 F -0.0799(2) -0.52283(16) 1.31085(13) 0.0267(5) Uani 1 1 d . . . 
F9 F 0.2963(2) 0.03337(16) 0.80561(13) 0.0265(6) Uani 1 1 d . . . 
F18 F -0.0849(2) -0.36001(17) 1.43668(13) 0.0265(5) Uani 1 1 d . . . 
F10 F 0.3637(2) 0.05302(15) 0.62008(13) 0.0216(5) Uani 1 1 d . . . 
F11 F 0.1992(2) -0.04133(16) 0.99767(13) 0.0246(5) Uani 1 1 d . . . 
F2 F 0.1553(2) 0.41861(17) 0.30087(14) 0.0299(6) Uani 1 1 d . . . 
F1 F 0.3755(2) 0.43170(16) 0.41684(13) 0.0257(5) Uani 1 1 d . . . 
F12 F 0.0245(2) 0.00409(17) 0.87780(13) 0.0284(6) Uani 1 1 d . . . 
F3 F -0.0687(2) 0.22796(17) 0.26984(13) 0.0288(6) Uani 1 1 d . . . 
F7 F 0.3068(3) 0.38839(18) 0.82890(14) 0.0341(6) Uani 1 1 d . . . 
F4 F -0.0704(2) 0.05022(18) 0.35433(14) 0.0327(6) Uani 1 1 d . . . 
F8 F 0.2691(2) 0.20151(18) 0.91180(13) 0.0315(6) Uani 1 1 d . . . 
F13 F -0.2282(2) -0.15165(18) 0.81607(13) 0.0306(6) Uani 1 1 d . . . 
O1 O 0.5200(3) 0.3415(2) 0.28287(17) 0.0310(7) Uani 1 1 d . . . 
O4 O 0.3364(3) -0.3944(2) 1.18132(17) 0.0293(7) Uani 1 1 d . . . 
O3 O 0.4165(3) -0.0561(2) 1.16523(18) 0.0331(7) Uani 1 1 d . . . 
C31 C -0.1766(4) -0.2793(3) 0.9017(2) 0.0215(9) Uani 1 1 d . . . 
C12 C 0.0409(4) 0.1434(3) 0.3700(2) 0.0199(9) Uani 1 1 d . . . 
C20 C 0.2443(4) -0.2994(3) 0.8825(2) 0.0199(9) Uani 1 1 d . . . 
H20 H 0.1511 -0.3229 0.8581 0.024 Uiso 1 1 calc R . . 
C13 C 0.1550(4) 0.1522(3) 0.4273(2) 0.0171(9) Uani 1 1 d . . . 
C33 C 0.0835(4) -0.2892(3) 1.1709(2) 0.0136(8) Uani 1 1 d . . . 
C5 C 0.6849(4) 0.3384(3) 0.5873(2) 0.0191(9) Uani 1 1 d . . . 
H5 H 0.6551 0.3776 0.6341 0.023 Uiso 1 1 calc R . . 
C9 C 0.2668(4) 0.3351(3) 0.4006(2) 0.0173(9) Uani 1 1 d . . . 
C29 C -0.0124(4) -0.0973(3) 0.9060(2) 0.0185(9) Uani 1 1 d . . . 
C28 C 0.0775(4) -0.1230(3) 0.9661(2) 0.0203(9) Uani 1 1 d . . . 
C32 C -0.0837(4) -0.3011(3) 0.9637(2) 0.0184(9) Uani 1 1 d . . . 
C30 C -0.1381(4) -0.1745(3) 0.8743(2) 0.0230(10) Uani 1 1 d . . . 
C8 C 0.2719(4) 0.2452(3) 0.4447(2) 0.0157(9) Uani 1 1 d . . . 
C11 C 0.0425(4) 0.2344(3) 0.3272(2) 0.0205(9) Uani 1 1 d . . . 
C38 C 0.0293(4) -0.3948(3) 1.1994(2) 0.0169(9) Uani 1 1 d . . . 
C34 C 0.0746(4) -0.2106(3) 1.2376(2) 0.0178(9) Uani 1 1 d . . . 
O2 O 0.3876(3) 0.0249(2) 0.38326(18) 0.0314(7) Uani 1 1 d . . . 
C15 C 0.3521(4) 0.3133(3) 0.6805(2) 0.0186(9) Uani 1 1 d . . . 
C26 C 0.3271(4) -0.3381(3) 1.1231(3) 0.0212(9) Uani 1 1 d . . . 
C25 C 0.3788(4) -0.1339(3) 1.1124(3) 0.0227(9) Uani 1 1 d . . . 
C35 C 0.0189(4) -0.2316(3) 1.3255(2) 0.0179(9) Uani 1 1 d . . . 
C24 C 0.3104(4) -0.3665(3) 0.9147(2) 0.0214(9) Uani 1 1 d . . . 
H24 H 0.2686 -0.4431 0.9171 0.026 Uiso 1 1 calc R . . 
C19 C 0.3513(4) 0.1389(3) 0.6697(2) 0.0166(9) Uani 1 1 d . . . 
B2 B 0.1439(5) -0.2592(3) 1.0678(3) 0.0171(10) Uani 1 1 d . . . 
C27 C 0.0455(4) -0.2255(3) 0.9971(2) 0.0172(9) Uani 1 1 d . . . 
C18 C 0.3172(4) 0.1278(3) 0.7652(2) 0.0198(9) Uani 1 1 d . . . 
C22 C 0.4704(5) -0.1918(3) 0.9304(2) 0.0270(10) Uani 1 1 d . . . 
H22 H 0.5542 -0.1300 0.9441 0.032 Uiso 1 1 calc R . . 
C1 C 0.7516(4) 0.3787(3) 0.5037(2) 0.0223(9) Uani 1 1 d . . . 
H1 H 0.7733 0.4497 0.4836 0.027 Uiso 1 1 calc R . . 
C17 C 0.3014(4) 0.2110(3) 0.8177(2) 0.0213(9) Uani 1 1 d . . . 
C7 C 0.4594(5) 0.1130(3) 0.4133(2) 0.0229(10) Uani 1 1 d . . . 
C37 C -0.0268(4) -0.4190(3) 1.2868(2) 0.0181(9) Uani 1 1 d . . . 
C10 C 0.1553(4) 0.3300(3) 0.3427(2) 0.0203(9) Uani 1 1 d . . . 
C36 C -0.0317(4) -0.3377(3) 1.3501(2) 0.0195(9) Uani 1 1 d . . . 
C4 C 0.6705(4) 0.2292(3) 0.5889(2) 0.0200(9) Uani 1 1 d . . . 
H4 H 0.6277 0.1814 0.6364 0.024 Uiso 1 1 calc R . . 
C14 C 0.3697(4) 0.2319(3) 0.6229(2) 0.0168(9) Uani 1 1 d . . . 
C2 C 0.7807(4) 0.2949(3) 0.4546(3) 0.0234(9) Uani 1 1 d . . . 
H2 H 0.8259 0.3002 0.3964 0.028 Uiso 1 1 calc R . . 
C6 C 0.5373(4) 0.3034(3) 0.3529(3) 0.0228(9) Uani 1 1 d . . . 
C23 C 0.4494(4) -0.2995(3) 0.9426(2) 0.0229(10) Uani 1 1 d . . . 
H23 H 0.5172 -0.3238 0.9659 0.027 Uiso 1 1 calc R . . 
C16 C 0.3208(4) 0.3057(3) 0.7758(2) 0.0225(10) Uani 1 1 d . . . 
C3 C 0.7313(4) 0.2031(3) 0.5069(2) 0.0227(9) Uani 1 1 d . . . 
H3 H 0.7373 0.1352 0.4905 0.027 Uiso 1 1 calc R . . 
C21 C 0.3425(4) -0.1916(3) 0.8935(2) 0.0235(10) Uani 1 1 d . . . 
H21 H 0.3265 -0.1291 0.8788 0.028 Uiso 1 1 calc R . . 
B1 B 0.3997(5) 0.2449(3) 0.5104(3) 0.0157(10) 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 C7 1.749(4) . ? 
Fe1 C6 1.760(4) . ? 
Fe1 B1 1.964(4) . ? 
Fe1 C1 2.092(4) . ? 
Fe1 C5 2.101(4) . ? 
Fe1 C4 2.099(3) . ? 
Fe1 C2 2.114(4) . ? 
Fe1 C3 2.122(4) . ? 
Fe2 C26 1.751(4) . ? 
Fe2 C25 1.760(4) . ? 
Fe2 B2 1.965(5) . ? 
Fe2 C24 2.096(3) . ? 
Fe2 C21 2.107(3) . ? 
Fe2 C20 2.113(3) . ? 
Fe2 C23 2.123(3) . ? 
Fe2 C22 2.131(4) . ? 
F16 C34 1.357(4) . ? 
F17 C35 1.340(4) . ? 
F6 C15 1.361(4) . ? 
F20 C38 1.354(3) . ? 
F14 C31 1.339(4) . ? 
F15 C32 1.355(4) . ? 
F5 C13 1.361(4) . ? 
F19 C37 1.353(4) . ? 
F9 C18 1.357(4) . ? 
F18 C36 1.347(4) . ? 
F10 C19 1.354(3) . ? 
F11 C28 1.353(4) . ? 
F2 C10 1.352(4) . ? 
F1 C9 1.353(4) . ? 
F12 C29 1.349(4) . ? 
F3 C11 1.353(4) . ? 
F7 C16 1.350(4) . ? 
F4 C12 1.339(4) . ? 
F8 C17 1.355(4) . ? 
F13 C30 1.351(4) . ? 
O1 C6 1.152(4) . ? 
O4 C26 1.157(4) . ? 
O3 C25 1.145(4) . ? 
C31 C30 1.384(5) . ? 
C31 C32 1.395(5) . ? 
C12 C13 1.369(5) . ? 
C12 C11 1.380(5) . ? 
C20 C21 1.407(5) . ? 
C20 C24 1.418(5) . ? 
C13 C8 1.370(5) . ? 
C33 C34 1.386(4) . ? 
C33 C38 1.395(5) . ? 
C33 B2 1.598(5) . ? 
C5 C1 1.410(5) . ? 
C5 C4 1.414(5) . ? 
C9 C10 1.366(5) . ? 
C9 C8 1.398(4) . ? 
C29 C30 1.358(5) . ? 
C29 C28 1.384(5) . ? 
C28 C27 1.382(5) . ? 
C32 C27 1.381(5) . ? 
C8 B1 1.589(5) . ? 
C11 C10 1.365(5) . ? 
C38 C37 1.373(5) . ? 
C34 C35 1.373(5) . ? 
O2 C7 1.158(4) . ? 
C15 C16 1.366(5) . ? 
C15 C14 1.385(4) . ? 
C35 C36 1.381(5) . ? 
C24 C23 1.414(5) . ? 
C19 C18 1.381(4) . ? 
C19 C14 1.389(5) . ? 
B2 C27 1.595(5) . ? 
C18 C17 1.360(5) . ? 
C22 C23 1.394(5) . ? 
C22 C21 1.428(5) . ? 
C1 C2 1.420(4) . ? 
C17 C16 1.373(5) . ? 
C37 C36 1.367(4) . ? 
C4 C3 1.422(5) . ? 
C14 B1 1.600(5) . ? 
C2 C3 1.398(5) . ? 
 
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 
C7 Fe1 C6 93.98(17) . . ? 
C7 Fe1 B1 82.27(17) . . ? 
C6 Fe1 B1 91.48(17) . . ? 
C7 Fe1 C1 157.88(16) . . ? 
C6 Fe1 C1 92.98(17) . . ? 
B1 Fe1 C1 118.51(15) . . ? 
C7 Fe1 C5 142.13(14) . . ? 
C6 Fe1 C5 123.54(15) . . ? 
B1 Fe1 C5 91.00(16) . . ? 
C1 Fe1 C5 39.29(13) . . ? 
C7 Fe1 C4 105.12(15) . . ? 
C6 Fe1 C4 158.78(17) . . ? 
B1 Fe1 C4 100.04(15) . . ? 
C1 Fe1 C4 65.87(14) . . ? 
C5 Fe1 C4 39.33(12) . . ? 
C7 Fe1 C2 118.68(16) . . ? 
C6 Fe1 C2 97.36(17) . . ? 
B1 Fe1 C2 156.37(16) . . ? 
C1 Fe1 C2 39.46(13) . . ? 
C5 Fe1 C2 65.86(14) . . ? 
C4 Fe1 C2 65.53(14) . . ? 
C7 Fe1 C3 94.39(16) . . ? 
C6 Fe1 C3 131.47(16) . . ? 
B1 Fe1 C3 137.01(15) . . ? 
C1 Fe1 C3 65.57(14) . . ? 
C5 Fe1 C3 65.85(13) . . ? 
C4 Fe1 C3 39.37(13) . . ? 
C2 Fe1 C3 38.53(13) . . ? 
C26 Fe2 C25 95.00(16) . . ? 
C26 Fe2 B2 91.20(16) . . ? 
C25 Fe2 B2 80.99(17) . . ? 
C26 Fe2 C24 94.65(14) . . ? 
C25 Fe2 C24 161.25(17) . . ? 
B2 Fe2 C24 114.84(17) . . ? 
C26 Fe2 C21 158.26(14) . . ? 
C25 Fe2 C21 101.84(15) . . ? 
B2 Fe2 C21 104.85(15) . . ? 
C24 Fe2 C21 65.48(14) . . ? 
C26 Fe2 C20 128.21(16) . . ? 
C25 Fe2 C20 136.38(14) . . ? 
B2 Fe2 C20 91.16(16) . . ? 
C24 Fe2 C20 39.36(12) . . ? 
C21 Fe2 C20 38.94(14) . . ? 
C26 Fe2 C23 94.17(14) . . ? 
C25 Fe2 C23 123.93(18) . . ? 
B2 Fe2 C23 153.79(17) . . ? 
C24 Fe2 C23 39.16(15) . . ? 
C21 Fe2 C23 65.02(13) . . ? 
C20 Fe2 C23 65.54(14) . . ? 
C26 Fe2 C22 125.66(16) . . ? 
C25 Fe2 C22 96.02(17) . . ? 
B2 Fe2 C22 143.09(15) . . ? 
C24 Fe2 C22 65.33(15) . . ? 
C21 Fe2 C22 39.38(14) . . ? 
C20 Fe2 C22 65.71(15) . . ? 
C23 Fe2 C22 38.25(13) . . ? 
F14 C31 C30 121.4(3) . . ? 
F14 C31 C32 120.7(3) . . ? 
C30 C31 C32 117.8(4) . . ? 
F4 C12 C13 122.2(3) . . ? 
F4 C12 C11 119.7(3) . . ? 
C13 C12 C11 118.1(4) . . ? 
C21 C20 C24 107.2(4) . . ? 
C21 C20 Fe2 70.3(2) . . ? 
C24 C20 Fe2 69.68(19) . . ? 
F5 C13 C12 117.2(3) . . ? 
F5 C13 C8 118.4(3) . . ? 
C12 C13 C8 124.4(3) . . ? 
C34 C33 C38 114.5(3) . . ? 
C34 C33 B2 121.3(3) . . ? 
C38 C33 B2 124.1(3) . . ? 
C1 C5 C4 107.6(3) . . ? 
C1 C5 Fe1 70.0(2) . . ? 
C4 C5 Fe1 70.3(2) . . ? 
F1 C9 C10 118.2(3) . . ? 
F1 C9 C8 119.1(3) . . ? 
C10 C9 C8 122.7(4) . . ? 
F12 C29 C30 119.6(3) . . ? 
F12 C29 C28 120.3(4) . . ? 
C30 C29 C28 120.2(3) . . ? 
F11 C28 C29 117.0(3) . . ? 
F11 C28 C27 120.1(3) . . ? 
C29 C28 C27 122.8(4) . . ? 
F15 C32 C27 119.3(3) . . ? 
F15 C32 C31 116.7(4) . . ? 
C27 C32 C31 124.0(3) . . ? 
F13 C30 C29 121.4(3) . . ? 
F13 C30 C31 118.4(4) . . ? 
C29 C30 C31 120.1(3) . . ? 
C13 C8 C9 114.9(3) . . ? 
C13 C8 B1 120.0(3) . . ? 
C9 C8 B1 125.2(3) . . ? 
F3 C11 C10 120.3(3) . . ? 
F3 C11 C12 119.4(4) . . ? 
C10 C11 C12 120.3(3) . . ? 
F20 C38 C37 117.7(3) . . ? 
F20 C38 C33 119.4(3) . . ? 
C37 C38 C33 122.9(3) . . ? 
F16 C34 C35 117.8(3) . . ? 
F16 C34 C33 117.9(3) . . ? 
C35 C34 C33 124.3(3) . . ? 
F6 C15 C16 117.7(3) . . ? 
F6 C15 C14 118.1(3) . . ? 
C16 C15 C14 124.2(3) . . ? 
O4 C26 Fe2 176.6(3) . . ? 
O3 C25 Fe2 179.6(3) . . ? 
F17 C35 C34 121.6(3) . . ? 
F17 C35 C36 120.0(3) . . ? 
C34 C35 C36 118.4(3) . . ? 
C23 C24 C20 108.1(4) . . ? 
C23 C24 Fe2 71.4(2) . . ? 
C20 C24 Fe2 70.95(19) . . ? 
F10 C19 C18 117.3(3) . . ? 
F10 C19 C14 119.7(3) . . ? 
C18 C19 C14 123.0(3) . . ? 
C27 B2 C33 111.4(3) . . ? 
C27 B2 Fe2 122.7(3) . . ? 
C33 B2 Fe2 125.8(2) . . ? 
C28 C27 C32 115.0(3) . . ? 
C28 C27 B2 125.0(4) . . ? 
C32 C27 B2 120.0(3) . . ? 
F9 C18 C17 120.2(3) . . ? 
F9 C18 C19 120.1(3) . . ? 
C17 C18 C19 119.7(3) . . ? 
C23 C22 C21 107.3(4) . . ? 
C23 C22 Fe2 70.6(2) . . ? 
C21 C22 Fe2 69.4(2) . . ? 
C5 C1 C2 108.2(3) . . ? 
C5 C1 Fe1 70.7(2) . . ? 
C2 C1 Fe1 71.1(2) . . ? 
F8 C17 C18 120.2(3) . . ? 
F8 C17 C16 119.9(3) . . ? 
C18 C17 C16 119.8(3) . . ? 
O2 C7 Fe1 179.8(4) . . ? 
F19 C37 C36 119.3(3) . . ? 
F19 C37 C38 120.9(3) . . ? 
C36 C37 C38 119.9(3) . . ? 
F2 C10 C11 119.7(3) . . ? 
F2 C10 C9 120.7(4) . . ? 
C11 C10 C9 119.6(3) . . ? 
F18 C36 C37 120.5(3) . . ? 
F18 C36 C35 119.5(3) . . ? 
C37 C36 C35 120.0(3) . . ? 
C5 C4 C3 108.1(3) . . ? 
C5 C4 Fe1 70.40(19) . . ? 
C3 C4 Fe1 71.18(19) . . ? 
C15 C14 C19 114.3(3) . . ? 
C15 C14 B1 121.2(3) . . ? 
C19 C14 B1 124.4(3) . . ? 
C3 C2 C1 108.2(3) . . ? 
C3 C2 Fe1 71.0(2) . . ? 
C1 C2 Fe1 69.4(2) . . ? 
O1 C6 Fe1 178.7(3) . . ? 
C22 C23 C24 108.7(3) . . ? 
C22 C23 Fe2 71.2(2) . . ? 
C24 C23 Fe2 69.4(2) . . ? 
F7 C16 C15 121.6(3) . . ? 
F7 C16 C17 119.4(3) . . ? 
C15 C16 C17 119.0(3) . . ? 
C2 C3 C4 107.9(3) . . ? 
C2 C3 Fe1 70.4(2) . . ? 
C4 C3 Fe1 69.4(2) . . ? 
C20 C21 C22 108.6(3) . . ? 
C20 C21 Fe2 70.77(19) . . ? 
C22 C21 Fe2 71.22(19) . . ? 
C8 B1 C14 111.6(3) . . ? 
C8 B1 Fe1 124.7(2) . . ? 
C14 B1 Fe1 123.4(3) . . ? 
 
_diffrn_measured_fraction_theta_max    0.963 
_diffrn_reflns_theta_full              25.03 
_diffrn_measured_fraction_theta_full   0.963 
_refine_diff_density_max    0.356 
_refine_diff_density_min   -0.431 
_refine_diff_density_rms    0.084 
