 
data_2009src0267
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C25 H45 B1.88 Br0.12 F3.52 O2 P'
_chemical_formula_weight          505.37
 
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'
 'F'  'F'   0.0171   0.0103
 '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'
 'Br'  'Br'  -0.2901   2.4595
 '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'
 
_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                    12.2480(3)
_cell_length_b                    9.1264(3)
_cell_length_c                    25.8185(7)
_cell_angle_alpha                 90.00
_cell_angle_beta                  96.561(2)
_cell_angle_gamma                 90.00
_cell_volume                      2867.09(14)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     57797
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        lath
_exptl_crystal_colour             colourless
_exptl_crystal_size_max           0.21
_exptl_crystal_size_mid           0.07
_exptl_crystal_size_min           0.01
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.171
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1085
_exptl_absorpt_coefficient_mu     0.305
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.9388
_exptl_absorpt_correction_T_max   0.9970
_exptl_absorpt_process_details    'SADABS 2007/2 (Sheldrick, G.M., 2007)' 
 
_exptl_special_details
;
 ?
;
 
_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 APEX II CCD camera on κ-goniostat'
_diffrn_measurement_method          'φ & ω scans'
_diffrn_detector_area_resol_mean   '4096x4096pixels / 62x62mm'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             30620
_diffrn_reflns_av_R_equivalents   0.0867
_diffrn_reflns_av_sigmaI/netI     0.0721
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -10
_diffrn_reflns_limit_k_max        10
_diffrn_reflns_limit_l_min        -30
_diffrn_reflns_limit_l_max        30
_diffrn_reflns_theta_min          2.95
_diffrn_reflns_theta_max          25.00
_reflns_number_total              5030
_reflns_number_gt                 3524
_reflns_threshold_expression      >2σ(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     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(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+7.5311P] 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          5030
_refine_ls_number_parameters      323
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1320
_refine_ls_R_factor_gt            0.0856
_refine_ls_wR_factor_ref          0.1603
_refine_ls_wR_factor_gt           0.1405
_refine_ls_goodness_of_fit_ref    1.188
_refine_ls_restrained_S_all       1.188
_refine_ls_shift/su_max           0.011
_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
C3 C 0.7922(3) 0.0653(6) 0.56897(16) 0.0349(11) Uani 1 1 d . . .
C4 C 0.8271(4) -0.0777(6) 0.54314(16) 0.0384(12) Uani 1 1 d . . .
C6 C 0.8809(4) 0.1819(6) 0.57479(19) 0.0486(14) Uani 1 1 d . . .
H6A H 0.9147 0.1896 0.5423 0.073 Uiso 1 1 calc R . .
H6B H 0.9371 0.1551 0.6033 0.073 Uiso 1 1 calc R . .
H6C H 0.8483 0.2763 0.5825 0.073 Uiso 1 1 calc R . .
C7 C 0.7434(4) 0.0452(6) 0.62039(17) 0.0429(13) Uani 1 1 d . . .
H7A H 0.7208 0.1406 0.6329 0.064 Uiso 1 1 calc R . .
H7B H 0.7988 0.0019 0.6463 0.064 Uiso 1 1 calc R . .
H7C H 0.6795 -0.0198 0.6149 0.064 Uiso 1 1 calc R . .
C8 C 0.7523(4) -0.2077(6) 0.5524(2) 0.0504(14) Uani 1 1 d . . .
H8A H 0.6753 -0.1784 0.5444 0.076 Uiso 1 1 calc R . .
H8B H 0.7658 -0.2383 0.5890 0.076 Uiso 1 1 calc R . .
H8C H 0.7682 -0.2894 0.5298 0.076 Uiso 1 1 calc R . .
C9 C 0.9457(4) -0.1205(7) 0.55608(18) 0.0536(15) Uani 1 1 d . . .
H9A H 0.9591 -0.2136 0.5390 0.080 Uiso 1 1 calc R . .
H9B H 0.9623 -0.1314 0.5939 0.080 Uiso 1 1 calc R . .
H9C H 0.9928 -0.0443 0.5437 0.080 Uiso 1 1 calc R . .
C10 C 0.6641(3) 0.1197(5) 0.43118(16) 0.0274(10) Uani 1 1 d . . .
C11 C 0.6919(3) 0.0800(5) 0.38187(15) 0.0259(9) Uani 1 1 d . . .
H11 H 0.7531 0.0176 0.3794 0.031 Uiso 1 1 calc R . .
C12 C 0.6311(3) 0.1305(4) 0.33637(14) 0.0194(9) Uani 1 1 d . . .
C13 C 0.5415(3) 0.2218(4) 0.34022(16) 0.0256(10) Uani 1 1 d . . .
H13 H 0.4994 0.2565 0.3095 0.031 Uiso 1 1 calc R . .
C14 C 0.5135(3) 0.2622(5) 0.38849(17) 0.0315(11) Uani 1 1 d . . .
H14 H 0.4520 0.3244 0.3908 0.038 Uiso 1 1 calc R . .
C15 C 0.5743(3) 0.2126(5) 0.43331(16) 0.0319(11) Uani 1 1 d . . .
H15 H 0.5546 0.2423 0.4663 0.038 Uiso 1 1 calc R . .
C16 C 0.6593(3) 0.0847(4) 0.28335(15) 0.0224(9) Uani 1 1 d . . .
H16A H 0.7391 0.0640 0.2858 0.027 Uiso 1 1 calc R . .
H16B H 0.6437 0.1674 0.2588 0.027 Uiso 1 1 calc R . .
C18 C 0.6344(3) -0.1243(5) 0.19665(15) 0.0262(10) Uani 1 1 d . . .
H18A H 0.7153 -0.1351 0.2027 0.031 Uiso 1 1 calc R . .
H18B H 0.6035 -0.2213 0.1858 0.031 Uiso 1 1 calc R . .
C19 C 0.6064(3) -0.0160(5) 0.15159(15) 0.0281(10) Uani 1 1 d . . .
H19A H 0.5256 -0.0064 0.1443 0.034 Uiso 1 1 calc R . .
H19B H 0.6369 0.0817 0.1618 0.034 Uiso 1 1 calc R . .
C20 C 0.6534(4) -0.0674(5) 0.10259(15) 0.0324(10) Uani 1 1 d . . .
H20A H 0.7346 -0.0712 0.1095 0.039 Uiso 1 1 calc R . .
H20B H 0.6267 -0.1678 0.0938 0.039 Uiso 1 1 calc R . .
C21 C 0.6209(4) 0.0331(6) 0.05650(17) 0.0466(14) Uani 1 1 d . . .
H21A H 0.5409 0.0314 0.0479 0.070 Uiso 1 1 calc R . .
H21B H 0.6560 -0.0005 0.0264 0.070 Uiso 1 1 calc R . .
H21C H 0.6449 0.1333 0.0655 0.070 Uiso 1 1 calc R . .
C22 C 0.4399(3) -0.0356(4) 0.24662(16) 0.0253(10) Uani 1 1 d . . .
H22A H 0.4125 -0.0170 0.2807 0.030 Uiso 1 1 calc R . .
H22B H 0.4281 0.0546 0.2254 0.030 Uiso 1 1 calc R . .
C23 C 0.3732(3) -0.1610(5) 0.21885(17) 0.0278(10) Uani 1 1 d . . .
H23A H 0.3922 -0.1693 0.1827 0.033 Uiso 1 1 calc R . .
H23B H 0.3938 -0.2543 0.2370 0.033 Uiso 1 1 calc R . .
C24 C 0.2498(3) -0.1382(5) 0.21743(18) 0.0365(12) Uani 1 1 d . . .
H24A H 0.2117 -0.2251 0.2011 0.044 Uiso 1 1 calc R . .
H24B H 0.2313 -0.1319 0.2537 0.044 Uiso 1 1 calc R . .
C25 C 0.2065(4) -0.0029(6) 0.1882(2) 0.0516(15) Uani 1 1 d . . .
H25A H 0.2396 0.0845 0.2055 0.077 Uiso 1 1 calc R . .
H25B H 0.1265 0.0015 0.1877 0.077 Uiso 1 1 calc R . .
H25C H 0.2254 -0.0071 0.1523 0.077 Uiso 1 1 calc R . .
C26 C 0.6106(3) -0.2236(4) 0.30220(16) 0.0256(10) Uani 1 1 d . . .
H26A H 0.5996 -0.3165 0.2825 0.031 Uiso 1 1 calc R . .
H26B H 0.6887 -0.2198 0.3171 0.031 Uiso 1 1 calc R . .
C27 C 0.5392(3) -0.2277(5) 0.34743(16) 0.0270(10) Uani 1 1 d . . .
H27A H 0.5371 -0.1288 0.3631 0.032 Uiso 1 1 calc R . .
H27B H 0.4631 -0.2550 0.3338 0.032 Uiso 1 1 calc R . .
C28 C 0.5831(4) -0.3362(5) 0.38907(17) 0.0364(11) Uani 1 1 d . . .
H28A H 0.5845 -0.4350 0.3733 0.044 Uiso 1 1 calc R . .
H28B H 0.6596 -0.3094 0.4022 0.044 Uiso 1 1 calc R . .
C29 C 0.5155(4) -0.3417(6) 0.43431(19) 0.0502(14) Uani 1 1 d . . .
H29A H 0.5161 -0.2451 0.4510 0.075 Uiso 1 1 calc R . .
H29B H 0.5468 -0.4145 0.4597 0.075 Uiso 1 1 calc R . .
H29C H 0.4397 -0.3690 0.4217 0.075 Uiso 1 1 calc R . .
O2 O 0.7055(2) 0.1210(3) 0.53023(11) 0.0369(8) Uani 1 1 d . . .
O5 O 0.8053(2) -0.0420(3) 0.48736(10) 0.0350(8) Uani 1 1 d . . .
P17 P 0.58507(8) -0.07444(12) 0.25724(4) 0.0210(3) Uani 1 1 d . . .
B1 B 0.7267(4) 0.0665(6) 0.48305(19) 0.0308(12) Uani 1 1 d . . .
B21 B 0.951(2) -0.075(3) 0.2916(9) 0.076(8) Uani 0.88 1 d P A 1
F21 F 1.0336(2) -0.1873(3) 0.28925(11) 0.0355(7) Uani 0.88 1 d P A 1
F22 F 0.9979(3) 0.0470(3) 0.31236(12) 0.0432(8) Uani 0.88 1 d P A 1
F23 F 0.8933(2) -0.0588(3) 0.24488(11) 0.0394(8) Uani 0.88 1 d P A 1
F24 F 0.8803(2) -0.1362(4) 0.32655(13) 0.0484(9) Uani 0.88 1 d P A 1
Br1 Br 0.9451(7) -0.0726(10) 0.2909(3) 0.017(2) Uani 0.12 1 d P B 2
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C3 O2 1.464(5) . ?
C3 C6 1.516(7) . ?
C3 C7 1.528(6) . ?
C3 C4 1.548(7) . ?
C4 O5 1.471(5) . ?
C4 C9 1.504(6) . ?
C4 C8 1.534(7) . ?
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 C15 1.394(6) . ?
C10 C11 1.403(6) . ?
C10 B1 1.544(6) . ?
C11 C12 1.395(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(5) . ?
C12 C16 1.509(5) . ?
C13 C14 1.380(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 P17 1.803(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 C19 1.536(6) . ?
C18 P17 1.799(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.523(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.519(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.536(5) . ?
C22 P17 1.803(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.522(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.511(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.538(5) . ?
C26 P17 1.793(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.515(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.508(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
O2 B1 1.368(6) . ?
O5 B1 1.377(6) . ?
B21 F22 1.34(3) . ?
B21 F23 1.34(2) . ?
B21 F24 1.43(2) . ?
B21 F21 1.45(2) . ?
 
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
O2 C3 C6 106.2(4) . . ?
O2 C3 C7 108.1(3) . . ?
C6 C3 C7 110.2(4) . . ?
O2 C3 C4 102.3(3) . . ?
C6 C3 C4 113.8(4) . . ?
C7 C3 C4 115.3(4) . . ?
O5 C4 C9 109.7(3) . . ?
O5 C4 C8 106.3(4) . . ?
C9 C4 C8 110.0(4) . . ?
O5 C4 C3 102.0(4) . . ?
C9 C4 C3 115.5(4) . . ?
C8 C4 C3 112.7(4) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 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 . . ?
C15 C10 C11 117.9(4) . . ?
C15 C10 B1 118.2(4) . . ?
C11 C10 B1 123.9(4) . . ?
C12 C11 C10 121.1(4) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C11 119.2(4) . . ?
C13 C12 C16 119.7(3) . . ?
C11 C12 C16 121.1(4) . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.3(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C10 121.3(4) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
C12 C16 P17 113.8(3) . . ?
C12 C16 H16A 108.8 . . ?
P17 C16 H16A 108.8 . . ?
C12 C16 H16B 108.8 . . ?
P17 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C19 C18 P17 115.3(3) . . ?
C19 C18 H18A 108.4 . . ?
P17 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
P17 C18 H18B 108.4 . . ?
H18A C18 H18B 107.5 . . ?
C20 C19 C18 111.0(4) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C21 C20 C19 112.0(4) . . ?
C21 C20 H20A 109.2 . . ?
C19 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 P17 112.8(3) . . ?
C23 C22 H22A 109.0 . . ?
P17 C22 H22A 109.0 . . ?
C23 C22 H22B 109.0 . . ?
P17 C22 H22B 109.0 . . ?
H22A C22 H22B 107.8 . . ?
C24 C23 C22 112.5(3) . . ?
C24 C23 H23A 109.1 . . ?
C22 C23 H23A 109.1 . . ?
C24 C23 H23B 109.1 . . ?
C22 C23 H23B 109.1 . . ?
H23A C23 H23B 107.8 . . ?
C25 C24 C23 114.5(4) . . ?
C25 C24 H24A 108.6 . . ?
C23 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C23 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 P17 115.9(3) . . ?
C27 C26 H26A 108.3 . . ?
P17 C26 H26A 108.3 . . ?
C27 C26 H26B 108.3 . . ?
P17 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C28 C27 C26 111.6(3) . . ?
C28 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
C29 C28 C27 112.9(4) . . ?
C29 C28 H28A 109.0 . . ?
C27 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
B1 O2 C3 106.6(3) . . ?
B1 O5 C4 106.6(3) . . ?
C26 P17 C18 108.6(2) . . ?
C26 P17 C22 110.11(19) . . ?
C18 P17 C22 109.93(19) . . ?
C26 P17 C16 109.05(19) . . ?
C18 P17 C16 108.90(19) . . ?
C22 P17 C16 110.18(19) . . ?
O2 B1 O5 113.1(4) . . ?
O2 B1 C10 122.1(4) . . ?
O5 B1 C10 124.8(4) . . ?
F22 B21 F23 115(2) . . ?
F22 B21 F24 109.6(16) . . ?
F23 B21 F24 108.3(17) . . ?
F22 B21 F21 109.8(17) . . ?
F23 B21 F21 109.9(16) . . ?
F24 B21 F21 103.1(17) . . ?
 
_diffrn_measured_fraction_theta_max    0.997
_diffrn_reflns_theta_full              25.00
_diffrn_measured_fraction_theta_full   0.997
_refine_diff_density_max    0.283
_refine_diff_density_min   -0.282
_refine_diff_density_rms    0.070
