data_2005src1438
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?Dr. S. Aldridge
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C45 H27 B F24 Fe O3'
_chemical_formula_weight          1138.33
 
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            monoclinic
_symmetry_space_group_name_H-M    P2(1)/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                    12.1544(3)
_cell_length_b                    19.3432(5)
_cell_length_c                    20.2595(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  104.4350(10)
_cell_angle_gamma                 90.00
_cell_volume                      4612.74(18)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     10770
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Blade
_exptl_crystal_colour             'Light Yellow'
_exptl_crystal_size_max           0.22
_exptl_crystal_size_mid           0.16
_exptl_crystal_size_min           0.02
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.639
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2272
_exptl_absorpt_coefficient_mu     0.465
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9046
_exptl_absorpt_correction_T_max   0.9908
_exptl_absorpt_process_details       'SADABS V2.10 (Sheldrick, G.M., 2003)'

_diffrn_ambient_temperature           120(2)
_diffrn_radiation_wavelength           0.71073
_diffrn_radiation_type                      MoK\a
_diffrn_radiation_source                  'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator    '10cm confocal mirrors'
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_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             56541
_diffrn_reflns_av_R_equivalents   0.0523
_diffrn_reflns_av_sigmaI/netI     0.0415
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -25
_diffrn_reflns_limit_k_max        25
_diffrn_reflns_limit_l_min        -26
_diffrn_reflns_limit_l_max        26
_diffrn_reflns_theta_min          2.96
_diffrn_reflns_theta_max          27.48
_reflns_number_total              10558
_reflns_number_gt                 8351
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection        
'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'ORTEP3 for Windows (Farrugia, 1997)'
_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)+(0.0397P)²+5.5501P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          10558
_refine_ls_number_parameters      701
_refine_ls_number_restraints      793
_refine_ls_R_factor_all           0.0672
_refine_ls_R_factor_gt            0.0483
_refine_ls_wR_factor_ref          0.1150
_refine_ls_wR_factor_gt           0.1061
_refine_ls_goodness_of_fit_ref    1.027
_refine_ls_restrained_S_all       1.016
_refine_ls_shift/su_max           0.004
_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
C1 C 0.5667(2) 0.95601(12) 0.20897(12) 0.0247(5) Uani 1 1 d U . .
C2 C 0.62725(19) 0.89303(12) 0.20949(12) 0.0229(5) Uani 1 1 d U . .
C3 C 0.64601(18) 0.86315(12) 0.27566(12) 0.0220(5) Uani 1 1 d U . .
C4 C 0.60145(18) 0.90988(12) 0.31731(11) 0.0219(5) Uani 1 1 d U . .
C5 C 0.55104(19) 0.96627(12) 0.27632(12) 0.0252(5) Uani 1 1 d U . .
C6 C 0.5340(3) 1.00571(15) 0.15067(15) 0.0418(7) Uani 1 1 d U . .
H6A H 0.5972 1.0375 0.1517 0.063 Uiso 1 1 calc R . .
H6B H 0.4670 1.0321 0.1545 0.063 Uiso 1 1 calc R . .
H6C H 0.5164 0.9801 0.1076 0.063 Uiso 1 1 calc R . .
C7 C 0.6707(3) 0.86503(15) 0.15181(14) 0.0389(6) Uani 1 1 d U . .
H7A H 0.7456 0.8848 0.1537 0.058 Uiso 1 1 calc R . .
H7B H 0.6180 0.8774 0.1084 0.058 Uiso 1 1 calc R . .
H7C H 0.6768 0.8146 0.1556 0.058 Uiso 1 1 calc R . .
C8 C 0.7128(2) 0.79878(14) 0.29976(15) 0.0383(6) Uani 1 1 d U . .
H8A H 0.7001 0.7651 0.2625 0.058 Uiso 1 1 calc R . .
H8B H 0.6880 0.7791 0.3382 0.058 Uiso 1 1 calc R . .
H8C H 0.7938 0.8101 0.3143 0.058 Uiso 1 1 calc R . .
C9 C 0.6140(2) 0.90274(15) 0.39253(12) 0.0335(6) Uani 1 1 d U . .
H9A H 0.6804 0.9290 0.4172 0.050 Uiso 1 1 calc R . .
H9B H 0.6240 0.8539 0.4054 0.050 Uiso 1 1 calc R . .
H9C H 0.5457 0.9206 0.4041 0.050 Uiso 1 1 calc R . .
C10 C 0.4984(3) 1.02798(14) 0.30130(17) 0.0444(7) Uani 1 1 d U . .
H10A H 0.4552 1.0129 0.3336 0.067 Uiso 1 1 calc R . .
H10B H 0.4474 1.0513 0.2626 0.067 Uiso 1 1 calc R . .
H10C H 0.5583 1.0601 0.3241 0.067 Uiso 1 1 calc R . .
C11 C 0.3377(2) 0.91964(15) 0.20308(14) 0.0346(6) Uani 1 1 d U . .
C12 C 0.4395(2) 0.80941(15) 0.16838(14) 0.0380(6) Uani 1 1 d U . .
C13 C 0.4239(2) 0.82344(12) 0.29740(13) 0.0272(5) Uani 1 1 d U . .
O11 O 0.25672(17) 0.94985(13) 0.18227(12) 0.0561(6) Uani 1 1 d U . .
O12 O 0.4213(2) 0.76991(13) 0.12588(11) 0.0587(6) Uani 1 1 d U . .
O13 O 0.40004(16) 0.79283(10) 0.33949(9) 0.0369(4) Uani 1 1 d U . .
Fe1 Fe 0.47062(3) 0.874221(17) 0.234701(16) 0.02095(9) Uani 1 1 d U . .
C21 C -0.14024(17) 0.74086(11) 0.01575(10) 0.0168(4) Uani 1 1 d U . .
C22 C -0.22322(18) 0.78722(11) -0.01780(11) 0.0184(4) Uani 1 1 d U . .
H22 H -0.2023 0.8233 -0.0441 0.022 Uiso 1 1 calc R . .
C23 C -0.33658(18) 0.78229(11) -0.01401(11) 0.0195(4) Uani 1 1 d U . .
C24 C -0.37056(17) 0.73106(11) 0.02389(11) 0.0190(4) Uani 1 1 d U . .
H24 H -0.4474 0.7276 0.0263 0.023 Uiso 1 1 calc R . .
C25 C -0.28869(18) 0.68449(11) 0.05858(11) 0.0182(4) Uani 1 1 d U . .
C26 C -0.17680(17) 0.68940(11) 0.05445(11) 0.0178(4) Uani 1 1 d U . .
H26 H -0.1230 0.6569 0.0786 0.021 Uiso 1 1 calc R . .
C27 C -0.42043(19) 0.83389(12) -0.05183(12) 0.0250(5) Uani 1 1 d U . .
C28 C -0.32524(18) 0.62982(12) 0.10060(12) 0.0241(5) Uani 1 1 d U . .
C31 C 0.03555(17) 0.67433(11) -0.01673(10) 0.0172(4) Uani 1 1 d U . .
C32 C -0.03625(17) 0.62145(11) -0.04813(10) 0.0167(4) Uani 1 1 d U . .
H32 H -0.1150 0.6249 -0.0502 0.020 Uiso 1 1 calc R . .
C33 C 0.00248(17) 0.56370(11) -0.07674(10) 0.0173(4) Uani 1 1 d U . .
C34 C 0.11676(18) 0.55616(11) -0.07400(11) 0.0190(4) Uani 1 1 d U . .
H34 H 0.1439 0.5166 -0.0928 0.023 Uiso 1 1 calc R . .
C35 C 0.19059(18) 0.60796(12) -0.04300(11) 0.0200(4) Uani 1 1 d U . .
C36 C 0.15108(17) 0.66597(11) -0.01612(11) 0.0193(4) Uani 1 1 d U . .
H36 H 0.2035 0.7013 0.0033 0.023 Uiso 1 1 calc R . .
C37 C -0.08034(18) 0.51120(11) -0.11362(11) 0.0198(4) Uani 1 1 d U . .
C38 C 0.3149(2) 0.59801(13) -0.03685(14) 0.0303(5) Uani 1 1 d U . .
C41 C 0.06041(17) 0.75120(11) 0.09802(11) 0.0184(4) Uani 1 1 d U . .
C42 C 0.13581(18) 0.70321(11) 0.13583(11) 0.0206(4) Uani 1 1 d U . .
H42 H 0.1596 0.6653 0.1130 0.025 Uiso 1 1 calc R . .
C43 C 0.17763(18) 0.70934(12) 0.20669(11) 0.0227(5) Uani 1 1 d U . .
C44 C 0.14529(19) 0.76375(13) 0.24161(12) 0.0253(5) Uani 1 1 d U . .
H44 H 0.1728 0.7675 0.2897 0.030 Uiso 1 1 calc R . .
C45 C 0.07129(19) 0.81303(12) 0.20465(12) 0.0234(5) Uani 1 1 d U . .
C46 C 0.03031(18) 0.80674(12) 0.13494(11) 0.0218(5) Uani 1 1 d U . .
H46 H -0.0200 0.8411 0.1110 0.026 Uiso 1 1 calc R . .
C47 C 0.2609(2) 0.65722(13) 0.24447(13) 0.0303(5) Uani 1 1 d U . .
C48 C 0.0348(2) 0.87068(14) 0.24302(13) 0.0333(6) Uani 1 1 d U . .
C51 C 0.02348(18) 0.80954(11) -0.02789(11) 0.0199(4) Uani 1 1 d U . .
C52 C 0.1010(2) 0.86228(13) -0.00257(12) 0.0273(5) Uani 1 1 d U . .
H52 H 0.1414 0.8613 0.0441 0.033 Uiso 1 1 calc R . .
C53 C 0.1211(2) 0.91631(14) -0.04346(13) 0.0363(6) Uani 1 1 d U A .
C54 C 0.0633(2) 0.92051(13) -0.11124(13) 0.0339(6) Uani 1 1 d U . .
H54 H 0.0761 0.9579 -0.1388 0.041 Uiso 1 1 calc R . .
C55 C -0.0136(2) 0.86912(12) -0.13800(12) 0.0267(5) Uani 1 1 d U . .
C56 C -0.03126(18) 0.81435(11) -0.09757(11) 0.0212(5) Uani 1 1 d U . .
H56 H -0.0824 0.7787 -0.1178 0.025 Uiso 1 1 calc R . .
C57 C 0.2050(3) 0.97147(18) -0.01332(16) 0.0576(10) Uani 1 1 d DU . .
C58 C -0.0827(2) 0.87372(14) -0.21021(13) 0.0335(6) Uani 1 1 d U . .
B21 B -0.0044(2) 0.74411(12) 0.01650(12) 0.0179(5) Uani 1 1 d U . .
F21 F -0.39427(14) 0.89820(7) -0.03081(8) 0.0441(4) Uani 1 1 d U . .
F22 F -0.42764(15) 0.83324(9) -0.11863(8) 0.0475(4) Uani 1 1 d U . .
F23 F -0.52577(13) 0.82292(9) -0.04585(10) 0.0504(5) Uani 1 1 d U . .
F24 F -0.37141(16) 0.65694(9) 0.14845(9) 0.0522(5) Uani 1 1 d U . .
F25 F -0.40384(14) 0.58792(9) 0.06262(9) 0.0493(5) Uani 1 1 d U . .
F26 F -0.24181(11) 0.58887(7) 0.13327(7) 0.0299(3) Uani 1 1 d U . .
F31 F -0.14589(13) 0.53630(7) -0.17217(7) 0.0355(4) Uani 1 1 d U . .
F32 F -0.15331(12) 0.49043(7) -0.07774(7) 0.0319(3) Uani 1 1 d U . .
F33 F -0.03099(12) 0.45442(7) -0.12952(8) 0.0370(4) Uani 1 1 d U . .
F34 F 0.33596(13) 0.57386(9) -0.09454(9) 0.0465(4) Uani 1 1 d U . .
F35 F 0.36054(13) 0.55173(10) 0.01120(10) 0.0543(5) Uani 1 1 d U . .
F36 F 0.37465(12) 0.65611(8) -0.02191(9) 0.0411(4) Uani 1 1 d U . .
F41 F 0.24373(15) 0.59394(8) 0.21899(9) 0.0532(5) Uani 1 1 d U . .
F42 F 0.36822(12) 0.67271(8) 0.24270(9) 0.0417(4) Uani 1 1 d U . .
F43 F 0.26405(16) 0.65432(10) 0.31080(8) 0.0540(5) Uani 1 1 d U . .
F44 F -0.02144(17) 0.84784(10) 0.28739(10) 0.0596(5) Uani 1 1 d U . .
F45 F -0.03157(18) 0.91676(10) 0.20303(9) 0.0643(6) Uani 1 1 d U . .
F46 F 0.12233(15) 0.90672(9) 0.28011(9) 0.0493(4) Uani 1 1 d U . .
F51A F 0.2991(2) 0.94566(16) 0.02843(17) 0.0839(12) Uani 0.855(6) 1 d PDU A 1
F52A F 0.1672(3) 1.01365(17) 0.0272(2) 0.0937(12) Uani 0.855(6) 1 d PDU A 1
F53A F 0.2410(4) 1.0072(2) -0.05884(14) 0.120(2) Uani 0.855(6) 1 d PDU A 1
F51B F 0.2253(16) 0.9821(10) 0.0484(6) 0.068(5) Uani 0.145(6) 1 d PDU A 2
F52B F 0.1669(11) 1.0348(5) -0.0422(8) 0.050(4) Uani 0.145(6) 1 d PDU A 2
F53B F 0.2999(11) 0.9638(9) -0.0308(11) 0.077(5) Uani 0.145(6) 1 d PDU A 2
F54 F -0.0415(2) 0.91665(14) -0.24751(10) 0.1068(11) Uani 1 1 d U . .
F55 F -0.18877(19) 0.89230(14) -0.21363(9) 0.0813(8) Uani 1 1 d U . .
F56 F -0.09386(16) 0.81353(9) -0.24251(8) 0.0528(5) Uani 1 1 d U . .
 
 
_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
C1 C2 1.422(3) . ?
C1 C5 1.438(3) . ?
C1 C6 1.498(3) . ?
C1 Fe1 2.108(2) . ?
C2 C3 1.425(3) . ?
C2 C7 1.498(3) . ?
C2 Fe1 2.122(2) . ?
C3 C4 1.432(3) . ?
C3 C8 1.500(3) . ?
C3 Fe1 2.097(2) . ?
C4 C5 1.415(3) . ?
C4 C9 1.500(3) . ?
C4 Fe1 2.116(2) . ?
C5 C10 1.500(3) . ?
C5 Fe1 2.104(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 O11 1.132(3) . ?
C11 Fe1 1.810(3) . ?
C12 O12 1.131(3) . ?
C12 Fe1 1.807(3) . ?
C13 O13 1.133(3) . ?
C13 Fe1 1.806(3) . ?
C21 C22 1.393(3) . ?
C21 C26 1.406(3) . ?
C21 B21 1.648(3) . ?
C22 C23 1.402(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(3) . ?
C23 C27 1.494(3) . ?
C24 C25 1.395(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(3) . ?
C25 C28 1.493(3) . ?
C26 H26 0.9500 . ?
C27 F21 1.328(3) . ?
C27 F23 1.333(3) . ?
C27 F22 1.334(3) . ?
C28 F26 1.326(3) . ?
C28 F25 1.340(3) . ?
C28 F24 1.342(3) . ?
C31 C32 1.391(3) . ?
C31 C36 1.411(3) . ?
C31 B21 1.635(3) . ?
C32 C33 1.393(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(3) . ?
C33 C37 1.493(3) . ?
C34 C35 1.387(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.384(3) . ?
C35 C38 1.497(3) . ?
C36 H36 0.9500 . ?
C37 F33 1.329(3) . ?
C37 F32 1.341(2) . ?
C37 F31 1.344(3) . ?
C38 F36 1.331(3) . ?
C38 F35 1.337(3) . ?
C38 F34 1.341(3) . ?
C41 C42 1.392(3) . ?
C41 C46 1.408(3) . ?
C41 B21 1.649(3) . ?
C42 C43 1.403(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.379(3) . ?
C43 C47 1.497(3) . ?
C44 C45 1.394(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.381(3) . ?
C45 C48 1.489(3) . ?
C46 H46 0.9500 . ?
C47 F41 1.325(3) . ?
C47 F43 1.336(3) . ?
C47 F42 1.347(3) . ?
C48 F45 1.332(3) . ?
C48 F44 1.333(3) . ?
C48 F46 1.336(3) . ?
C51 C52 1.397(3) . ?
C51 C56 1.406(3) . ?
C51 B21 1.636(3) . ?
C52 C53 1.393(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.380(4) . ?
C53 C57 1.497(4) . ?
C54 C55 1.379(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.388(3) . ?
C55 C58 1.497(3) . ?
C56 H56 0.9500 . ?
C57 F51B 1.230(12) . ?
C57 F53B 1.297(12) . ?
C57 F52A 1.318(5) . ?
C57 F53A 1.311(4) . ?
C57 F51A 1.338(5) . ?
C57 F52B 1.386(11) . ?
C58 F54 1.303(3) . ?
C58 F55 1.324(3) . ?
C58 F56 1.326(3) . ?
 
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
C2 C1 C5 107.6(2) . . ?
C2 C1 C6 126.2(2) . . ?
C5 C1 C6 126.0(2) . . ?
C2 C1 Fe1 70.89(13) . . ?
C5 C1 Fe1 69.89(13) . . ?
C6 C1 Fe1 128.48(18) . . ?
C1 C2 C3 108.4(2) . . ?
C1 C2 C7 125.9(2) . . ?
C3 C2 C7 125.6(2) . . ?
C1 C2 Fe1 69.83(13) . . ?
C3 C2 Fe1 69.31(12) . . ?
C7 C2 Fe1 129.59(17) . . ?
C2 C3 C4 107.64(19) . . ?
C2 C3 C8 126.1(2) . . ?
C4 C3 C8 125.8(2) . . ?
C2 C3 Fe1 71.20(13) . . ?
C4 C3 Fe1 70.87(12) . . ?
C8 C3 Fe1 128.88(17) . . ?
C5 C4 C3 108.23(19) . . ?
C5 C4 C9 125.9(2) . . ?
C3 C4 C9 125.7(2) . . ?
C5 C4 Fe1 69.93(13) . . ?
C3 C4 Fe1 69.40(12) . . ?
C9 C4 Fe1 129.75(16) . . ?
C4 C5 C1 108.1(2) . . ?
C4 C5 C10 125.0(2) . . ?
C1 C5 C10 126.8(2) . . ?
C4 C5 Fe1 70.89(13) . . ?
C1 C5 Fe1 70.19(13) . . ?
C10 C5 Fe1 127.88(18) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O11 C11 Fe1 177.4(3) . . ?
O12 C12 Fe1 178.2(3) . . ?
O13 C13 Fe1 176.0(2) . . ?
C13 Fe1 C12 95.82(12) . . ?
C13 Fe1 C11 95.93(11) . . ?
C12 Fe1 C11 94.04(13) . . ?
C13 Fe1 C3 97.66(10) . . ?
C12 Fe1 C3 103.14(11) . . ?
C11 Fe1 C3 156.82(11) . . ?
C13 Fe1 C5 112.00(10) . . ?
C12 Fe1 C5 151.08(11) . . ?
C11 Fe1 C5 90.89(11) . . ?
C3 Fe1 C5 66.60(9) . . ?
C13 Fe1 C1 150.83(10) . . ?
C12 Fe1 C1 111.29(11) . . ?
C11 Fe1 C1 92.81(11) . . ?
C3 Fe1 C1 66.61(9) . . ?
C5 Fe1 C1 39.92(9) . . ?
C13 Fe1 C4 85.82(9) . . ?
C12 Fe1 C4 142.27(11) . . ?
C11 Fe1 C4 123.37(11) . . ?
C3 Fe1 C4 39.73(9) . . ?
C5 Fe1 C4 39.17(9) . . ?
C1 Fe1 C4 66.26(9) . . ?
C13 Fe1 C2 136.15(10) . . ?
C12 Fe1 C2 88.53(11) . . ?
C11 Fe1 C2 127.35(11) . . ?
C3 Fe1 C2 39.48(9) . . ?
C5 Fe1 C2 66.19(9) . . ?
C1 Fe1 C2 39.28(9) . . ?
C4 Fe1 C2 65.93(9) . . ?
C22 C21 C26 115.89(19) . . ?
C22 C21 B21 125.55(19) . . ?
C26 C21 B21 118.49(18) . . ?
C21 C22 C23 122.1(2) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C24 C23 C22 121.0(2) . . ?
C24 C23 C27 120.3(2) . . ?
C22 C23 C27 118.7(2) . . ?
C23 C24 C25 118.01(19) . . ?
C23 C24 H24 121.0 . . ?
C25 C24 H24 121.0 . . ?
C26 C25 C24 120.8(2) . . ?
C26 C25 C28 121.25(19) . . ?
C24 C25 C28 117.92(19) . . ?
C25 C26 C21 122.2(2) . . ?
C25 C26 H26 118.9 . . ?
C21 C26 H26 118.9 . . ?
F21 C27 F23 106.2(2) . . ?
F21 C27 F22 106.5(2) . . ?
F23 C27 F22 105.61(19) . . ?
F21 C27 C23 112.53(18) . . ?
F23 C27 C23 113.3(2) . . ?
F22 C27 C23 112.20(19) . . ?
F26 C28 F25 105.80(19) . . ?
F26 C28 F24 106.16(19) . . ?
F25 C28 F24 106.54(19) . . ?
F26 C28 C25 114.11(18) . . ?
F25 C28 C25 111.83(19) . . ?
F24 C28 C25 111.87(19) . . ?
C32 C31 C36 115.43(19) . . ?
C32 C31 B21 125.33(18) . . ?
C36 C31 B21 119.23(18) . . ?
C31 C32 C33 122.76(19) . . ?
C31 C32 H32 118.6 . . ?
C33 C32 H32 118.6 . . ?
C34 C33 C32 120.50(19) . . ?
C34 C33 C37 119.56(19) . . ?
C32 C33 C37 119.87(18) . . ?
C33 C34 C35 118.2(2) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
C36 C35 C34 121.00(19) . . ?
C36 C35 C38 120.9(2) . . ?
C34 C35 C38 118.1(2) . . ?
C35 C36 C31 122.1(2) . . ?
C35 C36 H36 118.9 . . ?
C31 C36 H36 118.9 . . ?
F33 C37 F32 106.46(18) . . ?
F33 C37 F31 106.77(18) . . ?
F32 C37 F31 105.07(17) . . ?
F33 C37 C33 113.26(18) . . ?
F32 C37 C33 112.78(18) . . ?
F31 C37 C33 111.93(17) . . ?
F36 C38 F35 107.2(2) . . ?
F36 C38 F34 106.3(2) . . ?
F35 C38 F34 105.5(2) . . ?
F36 C38 C35 113.1(2) . . ?
F35 C38 C35 111.9(2) . . ?
F34 C38 C35 112.3(2) . . ?
C42 C41 C46 116.0(2) . . ?
C42 C41 B21 125.47(19) . . ?
C46 C41 B21 118.22(19) . . ?
C41 C42 C43 121.8(2) . . ?
C41 C42 H42 119.1 . . ?
C43 C42 H42 119.1 . . ?
C44 C43 C42 120.8(2) . . ?
C44 C43 C47 119.6(2) . . ?
C42 C43 C47 119.5(2) . . ?
C43 C44 C45 118.3(2) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
C46 C45 C44 120.6(2) . . ?
C46 C45 C48 121.4(2) . . ?
C44 C45 C48 117.9(2) . . ?
C45 C46 C41 122.3(2) . . ?
C45 C46 H46 118.8 . . ?
C41 C46 H46 118.8 . . ?
F41 C47 F43 108.4(2) . . ?
F41 C47 F42 104.8(2) . . ?
F43 C47 F42 104.5(2) . . ?
F41 C47 C43 113.7(2) . . ?
F43 C47 C43 112.9(2) . . ?
F42 C47 C43 111.9(2) . . ?
F45 C48 F44 107.3(2) . . ?
F45 C48 F46 105.6(2) . . ?
F44 C48 F46 105.3(2) . . ?
F45 C48 C45 113.4(2) . . ?
F44 C48 C45 111.9(2) . . ?
F46 C48 C45 112.6(2) . . ?
C52 C51 C56 115.3(2) . . ?
C52 C51 B21 125.2(2) . . ?
C56 C51 B21 119.48(19) . . ?
C53 C52 C51 122.1(2) . . ?
C53 C52 H52 118.9 . . ?
C51 C52 H52 118.9 . . ?
C54 C53 C52 121.0(2) . . ?
C54 C53 C57 119.4(2) . . ?
C52 C53 C57 119.7(2) . . ?
C55 C54 C53 118.4(2) . . ?
C55 C54 H54 120.8 . . ?
C53 C54 H54 120.8 . . ?
C54 C55 C56 120.5(2) . . ?
C54 C55 C58 120.1(2) . . ?
C56 C55 C58 119.4(2) . . ?
C55 C56 C51 122.6(2) . . ?
C55 C56 H56 118.7 . . ?
C51 C56 H56 118.7 . . ?
F51B C57 F53B 109.3(11) . . ?
F52A C57 F53A 109.9(4) . . ?
F52A C57 F51A 102.3(3) . . ?
F53A C57 F51A 105.0(4) . . ?
F51B C57 F52B 104.1(10) . . ?
F53B C57 F52B 102.2(10) . . ?
F51B C57 C53 118.5(7) . . ?
F53B C57 C53 111.6(7) . . ?
F52A C57 C53 112.8(3) . . ?
F53A C57 C53 113.6(3) . . ?
F51A C57 C53 112.3(3) . . ?
F52B C57 C53 109.6(5) . . ?
F54 C58 F55 107.8(3) . . ?
F54 C58 F56 106.3(2) . . ?
F55 C58 F56 103.5(2) . . ?
F54 C58 C55 113.7(2) . . ?
F55 C58 C55 111.6(2) . . ?
F56 C58 C55 113.2(2) . . ?
C31 B21 C51 106.78(17) . . ?
C31 B21 C21 111.37(17) . . ?
C51 B21 C21 111.63(17) . . ?
C31 B21 C41 111.36(17) . . ?
C51 B21 C41 111.92(17) . . ?
C21 B21 C41 103.88(17) . . ?
 
_diffrn_measured_fraction_theta_max    0.998
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.998
_refine_diff_density_max    0.574
_refine_diff_density_min   -0.550
_refine_diff_density_rms    0.062
