# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013


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# 
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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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data_pnma
_database_code_depnum_ccdc_archive 'CCDC 912594'
#TrackingRef 'pnma.cif'
_vrf_THETM01_pnma                
;
RESPONSE:
due to the disordered CF3 group and the poor crystal quality
data quality at greater resolution was unacceptably poor
;
_vrf_REFNR01_pnma                
;
RESPONSE:
Integration up to higher angles lead to very poor data quality
so the data was cut at the given limit which resulted in a poor
data to parameter value.
;
_vrf_PLAT088_pnma                
;
RESPONSE:
Integration up to higher angles lead to very poor data quality
so the data was cut at the given limit which resulted in a poor
data to parameter value.
;
_vrf_PLAT909_pnma                
;
RESPONSE:
Integration up to higher angles was performed. The measured
intensity at higher angles was very low so the resolution
was cut to the given value.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H45 F6 N3 Si'
_chemical_formula_sum            'C38 H45 F6 N3 Si'
_chemical_formula_weight         685.86
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'
N N 0.0061 0.0033 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pnma
_symmetry_space_group_name_Hall  '-P 2ac 2n'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
_cell_length_a                   16.937(6)
_cell_length_b                   20.574(6)
_cell_length_c                   10.082(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3513(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2962
_cell_measurement_theta_min      2.351
_cell_measurement_theta_max      21.077
_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1448
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9974
_exptl_absorpt_correction_T_max  0.9987
_exptl_absorpt_process_details   SADABS-2008/2
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'INCOATEC Mo Microsource'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Bruker Smart Apex II'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15989
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         21.27
_reflns_number_total             2024
_reflns_number_gt                1620
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'APEX2 v2011.2'
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_reduction        'SAINT V7.68A'
_computing_structure_solution    'SHELXS in SHELXTL Version 2008/3'
_computing_structure_refinement  'SHELXS in SHELXTL Version 2008/3'
_computing_molecular_graphics    'XSHELL in SHELXTL-97'
_computing_publication_material  'XSHELL in SHELXTL-97'
_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^)+(0.0447P)^2^+2.8243P] 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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2024
_refine_ls_number_parameters     288
_refine_ls_number_restraints     176
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0902
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.143
_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
Si1 Si 0.37401(7) 0.2500 0.38349(11) 0.0177(3) Uani 1 2 d S . .
F1 F 0.28568(13) 0.2500 0.4352(2) 0.0263(6) Uani 1 2 d S . .
N1 N 0.42357(13) 0.31645(11) 0.4415(2) 0.0173(6) Uani 1 1 d . . .
C1 C 0.5233(2) 0.2500 0.5503(4) 0.0198(10) Uani 1 2 d S . .
H1 H 0.5720 0.2500 0.5970 0.024 Uiso 1 2 calc SR . .
N2 N 0.35529(19) 0.2500 0.2151(3) 0.0192(8) Uani 1 2 d S . .
C2 C 0.49240(17) 0.31134(14) 0.5207(3) 0.0182(7) Uani 1 1 d . . .
C3 C 0.52925(19) 0.36805(15) 0.5704(3) 0.0337(9) Uani 1 1 d . . .
H3C H 0.5741 0.3558 0.6264 0.051 Uiso 0.50 1 calc PR A 1
H3D H 0.4912 0.3930 0.6230 0.051 Uiso 0.50 1 calc PR A 1
H3E H 0.5479 0.3947 0.4962 0.051 Uiso 0.50 1 calc PR A 1
H3A H 0.5752 0.3645 0.6241 0.040 Uiso 0.50 1 calc PR A 2
H3B H 0.5081 0.4096 0.5501 0.040 Uiso 0.50 1 calc PR A 2
C4 C 0.38753(17) 0.38115(13) 0.4316(3) 0.0201(7) Uani 1 1 d . . .
C5 C 0.41284(18) 0.42447(15) 0.3327(3) 0.0265(8) Uani 1 1 d . . .
C7 C 0.3188(2) 0.50274(16) 0.4168(4) 0.0387(10) Uani 1 1 d . . .
H7 H 0.2945 0.5442 0.4105 0.046 Uiso 1 1 calc R . .
C6 C 0.3762(2) 0.48530(15) 0.3276(3) 0.0353(9) Uani 1 1 d . . .
H6 H 0.3914 0.5153 0.2607 0.042 Uiso 1 1 calc R . .
C9 C 0.33066(17) 0.39873(14) 0.5257(3) 0.0246(8) Uani 1 1 d . . .
C8 C 0.29634(19) 0.46055(15) 0.5152(4) 0.0343(9) Uani 1 1 d . . .
H8 H 0.2570 0.4734 0.5770 0.041 Uiso 1 1 calc R . .
C10 C 0.30857(17) 0.35728(15) 0.6447(3) 0.0275(8) Uani 1 1 d . . .
H10 H 0.3344 0.3139 0.6337 0.033 Uiso 1 1 calc R . .
C11 C 0.3404(2) 0.38786(15) 0.7721(3) 0.0353(9) Uani 1 1 d . . .
H11A H 0.3982 0.3878 0.7700 0.053 Uiso 1 1 calc R . .
H11B H 0.3220 0.3627 0.8487 0.053 Uiso 1 1 calc R . .
H11C H 0.3213 0.4327 0.7793 0.053 Uiso 1 1 calc R . .
C12 C 0.21957(19) 0.34632(16) 0.6543(4) 0.0426(10) Uani 1 1 d . . .
H12A H 0.1931 0.3879 0.6706 0.064 Uiso 1 1 calc R . .
H12B H 0.2083 0.3164 0.7275 0.064 Uiso 1 1 calc R . .
H12C H 0.2002 0.3276 0.5710 0.064 Uiso 1 1 calc R . .
C13 C 0.4789(2) 0.41022(15) 0.2360(3) 0.0347(9) Uani 1 1 d . . .
H13 H 0.4985 0.3652 0.2538 0.042 Uiso 1 1 calc R . .
C14 C 0.4508(3) 0.41313(18) 0.0914(3) 0.0593(12) Uani 1 1 d . . .
H14A H 0.4930 0.3976 0.0329 0.089 Uiso 1 1 calc R . .
H14B H 0.4374 0.4581 0.0684 0.089 Uiso 1 1 calc R . .
H14C H 0.4041 0.3855 0.0806 0.089 Uiso 1 1 calc R . .
C15 C 0.5478(2) 0.4572(2) 0.2544(4) 0.0639(13) Uani 1 1 d . . .
H15A H 0.5915 0.4442 0.1966 0.096 Uiso 1 1 calc R . .
H15B H 0.5653 0.4562 0.3471 0.096 Uiso 1 1 calc R . .
H15C H 0.5308 0.5013 0.2314 0.096 Uiso 1 1 calc R . .
C16 C 0.4154(2) 0.2500 0.1150(4) 0.0196(10) Uani 1 2 d S . .
C17 C 0.3960(3) 0.2500 -0.0194(4) 0.0267(11) Uani 1 2 d S . .
H17 H 0.3421 0.2500 -0.0457 0.032 Uiso 1 2 calc SR . .
C18 C 0.4546(3) 0.2500 -0.1148(5) 0.0323(12) Uani 1 2 d S . .
H18 H 0.4408 0.2500 -0.2061 0.039 Uiso 1 2 calc SR . .
C19 C 0.5330(3) 0.2500 -0.0779(4) 0.0349(13) Uani 1 2 d S . .
H19 H 0.5733 0.2500 -0.1435 0.042 Uiso 1 2 calc SR . .
C20 C 0.5527(3) 0.2500 0.0555(4) 0.0299(11) Uani 1 2 d S . .
H20 H 0.6066 0.2500 0.0814 0.036 Uiso 1 2 calc SR . .
C21 C 0.4945(3) 0.2500 0.1508(4) 0.0238(11) Uani 1 2 d S . .
H21 H 0.5086 0.2500 0.2420 0.029 Uiso 1 2 calc SR . .
C22 C 0.2750(2) 0.2500 0.1713(4) 0.0251(11) Uani 1 2 d SD . .
C23 C 0.2341(2) 0.19179(17) 0.1518(4) 0.0391(8) Uani 1 1 d DU . .
F2 F 0.2814(9) 0.1378(7) 0.1414(16) 0.043(2) Uani 0.316(12) 1 d PDU B 1
F3 F 0.1669(7) 0.1814(7) 0.2137(12) 0.051(2) Uani 0.316(12) 1 d PDU B 1
F4 F 0.2070(6) 0.1917(6) 0.0130(7) 0.037(2) Uani 0.316(12) 1 d PDU B 1
F3' F 0.1621(3) 0.1851(3) 0.1260(6) 0.0565(14) Uani 0.50 1 d PDU B 2
F4' F 0.2670(7) 0.1368(4) 0.1864(14) 0.039(2) Uani 0.50 1 d PDU B 2
F2A F 0.1535(8) 0.2039(10) 0.1887(19) 0.036(3) Uani 0.184(12) 1 d PDU B 3
F3A F 0.2496(13) 0.1424(8) 0.238(2) 0.046(3) Uani 0.184(12) 1 d PDU B 3
F4A F 0.2249(13) 0.1729(10) 0.0235(14) 0.046(3) Uani 0.184(12) 1 d PDU B 3
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
Si1 0.0240(7) 0.0130(6) 0.0163(7) 0.000 -0.0016(5) 0.000
F1 0.0293(14) 0.0233(13) 0.0263(14) 0.000 0.0010(11) 0.000
N1 0.0240(14) 0.0116(14) 0.0164(13) -0.0005(11) -0.0014(11) 0.0017(11)
C1 0.022(2) 0.022(3) 0.016(2) 0.000 -0.0007(19) 0.000
N2 0.023(2) 0.0163(19) 0.019(2) 0.000 -0.0030(17) 0.000
C2 0.0232(17) 0.0169(17) 0.0144(16) -0.0018(13) 0.0014(14) -0.0021(15)
C3 0.039(2) 0.027(2) 0.035(2) -0.0083(17) -0.0154(16) 0.0048(16)
C4 0.0265(18) 0.0112(16) 0.0225(18) -0.0008(14) -0.0071(15) 0.0000(14)
C5 0.041(2) 0.0171(18) 0.0214(18) 0.0003(15) -0.0108(16) -0.0077(15)
C7 0.045(2) 0.0152(19) 0.055(3) -0.0001(19) -0.020(2) 0.0062(17)
C6 0.054(2) 0.0173(19) 0.035(2) 0.0082(16) -0.0177(19) -0.0081(18)
C9 0.0255(18) 0.0130(17) 0.035(2) -0.0030(15) -0.0041(16) 0.0017(14)
C8 0.030(2) 0.0200(19) 0.053(2) -0.0060(19) -0.0033(17) 0.0025(16)
C10 0.034(2) 0.0159(17) 0.032(2) -0.0061(15) 0.0104(15) 0.0003(15)
C11 0.049(2) 0.0241(19) 0.033(2) -0.0046(16) 0.0109(17) -0.0023(16)
C12 0.043(2) 0.029(2) 0.055(2) -0.0146(18) 0.0149(19) -0.0047(17)
C13 0.062(2) 0.0219(18) 0.0200(19) 0.0003(15) 0.0040(17) -0.0156(17)
C14 0.122(4) 0.027(2) 0.029(2) 0.0024(17) 0.000(2) -0.015(2)
C15 0.069(3) 0.056(3) 0.067(3) -0.021(2) 0.028(2) -0.032(2)
C16 0.027(3) 0.013(2) 0.020(3) 0.000 0.001(2) 0.000
C17 0.029(3) 0.029(3) 0.022(3) 0.000 -0.004(2) 0.000
C18 0.033(3) 0.043(3) 0.020(3) 0.000 0.001(2) 0.000
C19 0.038(3) 0.045(3) 0.022(3) 0.000 0.009(2) 0.000
C20 0.026(3) 0.040(3) 0.023(3) 0.000 0.000(2) 0.000
C21 0.031(3) 0.023(3) 0.018(3) 0.000 -0.005(2) 0.000
C22 0.026(3) 0.030(3) 0.019(3) 0.000 -0.002(2) 0.000
C23 0.0343(18) 0.0384(19) 0.044(2) 0.0038(17) -0.0091(16) -0.0032(17)
F2 0.050(4) 0.030(4) 0.051(6) -0.002(4) -0.009(4) -0.005(3)
F3 0.056(4) 0.053(5) 0.043(4) -0.005(4) 0.012(4) -0.020(3)
F4 0.038(4) 0.036(5) 0.036(3) -0.015(3) -0.010(3) 0.006(3)
F3' 0.047(3) 0.054(3) 0.068(4) 0.017(3) -0.023(3) -0.019(2)
F4' 0.044(4) 0.031(3) 0.041(6) 0.006(4) -0.014(4) -0.007(3)
F2A 0.041(4) 0.037(6) 0.031(6) 0.008(5) 0.003(4) -0.009(4)
F3A 0.051(5) 0.036(5) 0.052(5) 0.007(4) -0.008(5) -0.008(4)
F4A 0.050(5) 0.042(6) 0.045(4) -0.016(4) -0.003(4) -0.006(5)
_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
Si1 F1 1.584(3) . ?
Si1 N1 1.708(2) . ?
Si1 N1 1.708(2) 7_565 ?
Si1 N2 1.727(3) . ?
N1 C2 1.417(4) . ?
N1 C4 1.468(4) . ?
C1 C2 1.398(3) 7_565 ?
C1 C2 1.398(3) . ?
N2 C22 1.429(5) . ?
N2 C16 1.433(5) . ?
C2 C3 1.415(4) . ?
C4 C9 1.399(4) . ?
C4 C5 1.404(4) . ?
C5 C6 1.398(4) . ?
C5 C13 1.513(5) . ?
C7 C8 1.372(5) . ?
C7 C6 1.372(5) . ?
C9 C8 1.402(4) . ?
C9 C10 1.519(4) . ?
C10 C12 1.527(4) . ?
C10 C11 1.528(4) . ?
C13 C15 1.527(5) . ?
C13 C14 1.535(5) . ?
C16 C21 1.388(6) . ?
C16 C17 1.395(6) . ?
C17 C18 1.382(6) . ?
C18 C19 1.379(6) . ?
C19 C20 1.386(6) . ?
C20 C21 1.376(6) . ?
C22 C23 1.398(4) . ?
C22 C23 1.398(4) 7_565 ?
C23 F3' 1.254(6) . ?
C23 F4' 1.309(8) . ?
C23 F3 1.315(8) . ?
C23 F4A 1.359(12) . ?
C23 F3A 1.360(12) . ?
C23 F2 1.373(11) . ?
C23 F2A 1.436(12) . ?
C23 F4 1.472(8) . ?
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
F1 Si1 N1 110.58(10) . . ?
F1 Si1 N1 110.59(10) . 7_565 ?
N1 Si1 N1 106.39(16) . 7_565 ?
F1 Si1 N2 98.61(15) . . ?
N1 Si1 N2 115.27(10) . . ?
N1 Si1 N2 115.27(10) 7_565 . ?
C2 N1 C4 116.6(2) . . ?
C2 N1 Si1 122.55(19) . . ?
C4 N1 Si1 119.90(18) . . ?
C2 C1 C2 129.0(4) 7_565 . ?
C22 N2 C16 117.3(3) . . ?
C22 N2 Si1 118.6(3) . . ?
C16 N2 Si1 124.2(3) . . ?
C1 C2 C3 120.3(3) . . ?
C1 C2 N1 119.7(3) . . ?
C3 C2 N1 120.1(3) . . ?
C9 C4 C5 121.8(3) . . ?
C9 C4 N1 118.3(3) . . ?
C5 C4 N1 119.8(3) . . ?
C6 C5 C4 117.3(3) . . ?
C6 C5 C13 118.6(3) . . ?
C4 C5 C13 124.1(3) . . ?
C8 C7 C6 120.3(3) . . ?
C7 C6 C5 121.6(3) . . ?
C4 C9 C8 117.9(3) . . ?
C4 C9 C10 124.0(3) . . ?
C8 C9 C10 117.8(3) . . ?
C7 C8 C9 120.9(3) . . ?
C9 C10 C12 112.1(3) . . ?
C9 C10 C11 110.2(2) . . ?
C12 C10 C11 110.8(3) . . ?
C5 C13 C15 111.4(3) . . ?
C5 C13 C14 112.1(3) . . ?
C15 C13 C14 109.1(3) . . ?
C21 C16 C17 118.7(4) . . ?
C21 C16 N2 120.2(4) . . ?
C17 C16 N2 121.1(4) . . ?
C18 C17 C16 120.4(4) . . ?
C19 C18 C17 120.3(4) . . ?
C18 C19 C20 119.5(4) . . ?
C21 C20 C19 120.4(4) . . ?
C20 C21 C16 120.7(4) . . ?
C23 C22 C23 117.9(4) . 7_565 ?
C23 C22 N2 121.0(2) . . ?
C23 C22 N2 121.0(2) 7_565 . ?
F3' C23 F4' 112.0(6) . . ?
F3' C23 F3 40.5(6) . . ?
F4' C23 F3 95.8(6) . . ?
F3' C23 F4A 70.1(9) . . ?
F4' C23 F4A 93.1(8) . . ?
F3 C23 F4A 107.8(10) . . ?
F3' C23 F3A 103.8(9) . . ?
F4' C23 F3A 26.1(7) . . ?
F3 C23 F3A 75.2(9) . . ?
F4A C23 F3A 114.4(10) . . ?
F3' C23 F2 117.6(8) . . ?
F4' C23 F2 22.0(7) . . ?
F3 C23 F2 114.2(8) . . ?
F4A C23 F2 76.3(10) . . ?
F3A C23 F2 48.0(10) . . ?
F3' C23 C22 127.3(4) . . ?
F4' C23 C22 119.5(5) . . ?
F3 C23 C22 120.1(6) . . ?
F4A C23 C22 115.8(9) . . ?
F3A C23 C22 117.0(9) . . ?
F2 C23 C22 114.4(8) . . ?
F3' C23 F2A 31.7(7) . . ?
F4' C23 F2A 119.0(8) . . ?
F3 C23 F2A 23.6(7) . . ?
F4A C23 F2A 100.8(11) . . ?
F3A C23 F2A 98.6(10) . . ?
F2 C23 F2A 135.6(10) . . ?
C22 C23 F2A 106.6(8) . . ?
F3' C23 F4 60.0(5) . . ?
F4' C23 F4 112.6(5) . . ?
F3 C23 F4 100.5(6) . . ?
F4A C23 F4 20.0(8) . . ?
F3A C23 F4 131.6(9) . . ?
F2 C23 F4 96.2(7) . . ?
C22 C23 F4 106.8(5) . . ?
F2A C23 F4 87.2(8) . . ?
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        21.27
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.040