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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_nakabrf

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H29 Br F P'
_chemical_formula_weight         387.30

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'
Br Br -0.2901 2.4595 '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'

_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                   5.9989(4)
_cell_length_b                   12.7211(9)
_cell_length_c                   25.6766(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.877(7)
_cell_angle_gamma                90.00
_cell_volume                     1949.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_absorpt_coefficient_mu    2.195
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5685
_exptl_absorpt_correction_T_max  0.7942
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15220
_diffrn_reflns_av_R_equivalents  0.0881
_diffrn_reflns_av_sigmaI/netI    0.0903
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.88
_diffrn_reflns_theta_max         25.34
_reflns_number_total             3557
_reflns_number_gt                2748
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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 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/[?^2^(Fo^2^)+(0.1000P)^2^+0.0000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3557
_refine_ls_number_parameters     315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.1124
_refine_ls_wR_factor_gt          0.0983
_refine_ls_goodness_of_fit_ref   0.757
_refine_ls_restrained_S_all      0.757
_refine_ls_shift/su_max          0.001
_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
Br1 Br 0.02650(6) 0.26055(2) 0.169693(11) 0.03018(15) Uani 1 1 d . . .
P1 P -0.15822(12) 0.25467(6) 0.27836(3) 0.0207(2) Uani 1 1 d . . .
F1 F 0.2806(3) 0.26049(13) 0.26099(7) 0.0312(4) Uani 1 1 d . . .
C5 C 0.2872(4) 0.2607(2) 0.43728(11) 0.0173(6) Uani 1 1 d . . .
C4 C 0.1924(4) 0.1679(2) 0.41797(10) 0.0184(6) Uani 1 1 d . . .
C2 C -0.0074(4) 0.2585(2) 0.34471(11) 0.0172(6) Uani 1 1 d . . .
C3 C 0.0422(4) 0.1632(2) 0.37254(10) 0.0173(6) Uani 1 1 d . . .
C6 C 0.2189(4) 0.3534(2) 0.41180(10) 0.0180(6) Uani 1 1 d . . .
C12 C 0.4558(5) 0.2651(2) 0.48689(11) 0.0207(6) Uani 1 1 d . . .
C17 C 0.0483(6) 0.5529(2) 0.38618(12) 0.0264(7) Uani 1 1 d . . .
C7 C 0.0679(4) 0.3563(2) 0.36669(10) 0.0166(6) Uani 1 1 d . . .
C1 C 0.0636(5) 0.2574(2) 0.24377(11) 0.0215(6) Uani 1 1 d . . .
C18 C -0.2729(5) 0.4663(3) 0.33662(12) 0.0261(7) Uani 1 1 d . . .
C16 C -0.0142(4) 0.4653(2) 0.34598(10) 0.0197(6) Uani 1 1 d . . .
C19 C 0.0846(5) 0.4980(3) 0.29543(12) 0.0254(6) Uani 1 1 d . . .
C9 C -0.3227(5) 0.0668(3) 0.34899(13) 0.0288(7) Uani 1 1 d . . .
C10 C -0.0156(6) -0.0271(3) 0.39980(13) 0.0334(8) Uani 1 1 d . . .
C8 C -0.0654(4) 0.0559(2) 0.35674(10) 0.0216(6) Uani 1 1 d . . .
C13 C 0.6710(5) 0.3215(3) 0.47408(12) 0.0314(7) Uani 1 1 d . . .
C14 C 0.3498(6) 0.3274(3) 0.52906(11) 0.0307(7) Uani 1 1 d . . .
C11 C 0.0221(6) 0.0100(3) 0.30718(12) 0.0282(7) Uani 1 1 d . . .
C15 C 0.5180(6) 0.1567(3) 0.50851(13) 0.0363(8) Uani 1 1 d . . .
H1 H 0.226(4) 0.107(2) 0.4350(9) 0.006(6) Uiso 1 1 d . . .
H21 H -0.008(4) 0.536(2) 0.4190(11) 0.022(8) Uiso 1 1 d . . .
H22 H -0.019(5) 0.620(3) 0.3737(11) 0.025(8) Uiso 1 1 d . . .
H2 H 0.263(4) 0.410(2) 0.4249(10) 0.013(7) Uiso 1 1 d . . .
H27 H 0.250(6) 0.496(3) 0.3001(12) 0.036(9) Uiso 1 1 d . . .
H23 H 0.210(5) 0.564(2) 0.3909(11) 0.025(8) Uiso 1 1 d . . .
H18 H 0.597(5) 0.115(3) 0.4829(13) 0.042(10) Uiso 1 1 d . . .
H9 H 0.187(6) 0.005(3) 0.3137(14) 0.046(10) Uiso 1 1 d . . .
H24 H -0.335(5) 0.420(3) 0.3073(12) 0.030(8) Uiso 1 1 d . . .
H10 H -0.037(5) -0.064(3) 0.3018(11) 0.029(8) Uiso 1 1 d . . .
H28 H 0.046(5) 0.571(3) 0.2880(11) 0.029(8) Uiso 1 1 d . . .
H6 H -0.086(5) -0.092(3) 0.3905(12) 0.033(9) Uiso 1 1 d . . .
H15 H 0.219(6) 0.291(3) 0.5382(14) 0.045(10) Uiso 1 1 d . . .
H12 H 0.640(5) 0.396(3) 0.4608(12) 0.036(9) Uiso 1 1 d . . .
H19 H 0.619(6) 0.159(3) 0.5381(14) 0.042(10) Uiso 1 1 d . . .
H29 H 0.020(6) 0.457(3) 0.2657(14) 0.051(11) Uiso 1 1 d . . .
H3 H -0.385(5) 0.116(3) 0.3184(12) 0.035(9) Uiso 1 1 d . . .
H4 H -0.384(5) 0.097(3) 0.3796(13) 0.040(9) Uiso 1 1 d . . .
H16 H 0.308(5) 0.399(3) 0.5199(11) 0.033(9) Uiso 1 1 d . . .
H13 H 0.775(5) 0.325(3) 0.5046(13) 0.038(9) Uiso 1 1 d . . .
H17 H 0.451(5) 0.335(2) 0.5590(12) 0.028(8) Uiso 1 1 d . . .
H7 H -0.066(5) -0.005(3) 0.4350(14) 0.048(10) Uiso 1 1 d . . .
H5 H -0.393(5) 0.002(3) 0.3429(12) 0.032(9) Uiso 1 1 d . . .
H20 H 0.381(6) 0.123(3) 0.5221(12) 0.037(9) Uiso 1 1 d . . .
H25 H -0.325(5) 0.535(3) 0.3272(11) 0.026(8) Uiso 1 1 d . . .
H14 H 0.748(6) 0.276(3) 0.4437(15) 0.041(10) Uiso 1 1 d . . .
H11 H -0.032(5) 0.047(3) 0.2804(13) 0.032(9) Uiso 1 1 d . . .
H26 H -0.340(5) 0.449(3) 0.3663(13) 0.035(9) Uiso 1 1 d . . .
H8 H 0.131(6) -0.046(3) 0.4039(12) 0.036(10) Uiso 1 1 d . . .

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
Br1 0.0504(2) 0.0223(2) 0.0182(2) -0.00072(11) 0.00564(15) 0.00132(13)
P1 0.0187(4) 0.0247(5) 0.0180(4) 0.0000(3) -0.0022(3) -0.0007(3)
F1 0.0193(8) 0.0416(12) 0.0325(10) -0.0021(7) 0.0023(8) 0.0026(7)
C5 0.0170(13) 0.0207(15) 0.0145(13) 0.0007(10) 0.0029(11) 0.0027(11)
C4 0.0212(14) 0.0157(15) 0.0185(13) 0.0014(11) 0.0030(11) 0.0020(12)
C2 0.0130(12) 0.0207(15) 0.0175(13) 0.0002(10) -0.0002(11) 0.0038(10)
C3 0.0176(13) 0.0179(15) 0.0168(13) -0.0023(10) 0.0035(11) 0.0030(11)
C6 0.0179(13) 0.0169(15) 0.0192(13) -0.0023(11) 0.0023(11) -0.0018(12)
C12 0.0229(14) 0.0214(16) 0.0171(14) 0.0000(10) -0.0013(12) 0.0018(11)
C17 0.0343(18) 0.0188(16) 0.0252(16) -0.0004(12) -0.0013(14) 0.0045(14)
C7 0.0149(13) 0.0185(15) 0.0169(13) 0.0016(10) 0.0036(11) 0.0016(11)
C1 0.0268(15) 0.0184(16) 0.0187(14) -0.0019(10) -0.0003(12) 0.0021(11)
C18 0.0234(15) 0.0271(18) 0.0272(16) 0.0058(13) 0.0004(13) 0.0082(13)
C16 0.0198(13) 0.0191(15) 0.0199(13) 0.0035(11) 0.0010(11) 0.0015(11)
C19 0.0295(17) 0.0224(17) 0.0243(16) 0.0021(13) 0.0023(13) -0.0008(13)
C9 0.0217(15) 0.0240(18) 0.0401(19) -0.0037(14) -0.0002(14) -0.0073(13)
C10 0.041(2) 0.0190(17) 0.0381(19) 0.0035(13) -0.0066(16) -0.0070(15)
C8 0.0238(15) 0.0165(15) 0.0240(14) -0.0023(11) 0.0002(12) -0.0014(12)
C13 0.0228(16) 0.042(2) 0.0275(17) -0.0003(14) -0.0083(14) -0.0066(14)
C14 0.0345(18) 0.040(2) 0.0164(15) -0.0053(13) -0.0024(14) 0.0023(16)
C11 0.0315(18) 0.0226(17) 0.0296(17) -0.0076(13) -0.0013(14) 0.0032(14)
C15 0.044(2) 0.032(2) 0.0292(18) 0.0060(14) -0.0146(16) 0.0063(16)

_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
Br1 C1 1.893(3) . ?
P1 C1 1.674(3) . ?
P1 C2 1.846(3) . ?
F1 C1 1.332(4) . ?
C5 C4 1.380(4) . ?
C5 C6 1.390(4) . ?
C5 C12 1.544(4) . ?
C4 C3 1.400(4) . ?
C2 C7 1.421(4) . ?
C2 C3 1.423(4) . ?
C3 C8 1.546(4) . ?
C6 C7 1.396(4) . ?
C12 C15 1.519(4) . ?
C12 C14 1.532(4) . ?
C12 C13 1.542(4) . ?
C17 C16 1.539(4) . ?
C7 C16 1.547(4) . ?
C18 C16 1.546(4) . ?
C16 C19 1.538(4) . ?
C9 C8 1.542(4) . ?
C10 C8 1.536(4) . ?
C8 C11 1.540(4) . ?

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
C1 P1 C2 98.50(13) . . ?
C4 C5 C6 117.8(3) . . ?
C4 C5 C12 122.6(2) . . ?
C6 C5 C12 119.6(2) . . ?
C5 C4 C3 122.8(3) . . ?
C7 C2 C3 120.3(3) . . ?
C7 C2 P1 119.7(2) . . ?
C3 C2 P1 119.9(2) . . ?
C4 C3 C2 117.8(3) . . ?
C4 C3 C8 118.1(2) . . ?
C2 C3 C8 124.1(2) . . ?
C5 C6 C7 123.2(3) . . ?
C15 C12 C14 108.4(3) . . ?
C15 C12 C13 108.7(3) . . ?
C14 C12 C13 109.1(3) . . ?
C15 C12 C5 112.6(2) . . ?
C14 C12 C5 108.5(2) . . ?
C13 C12 C5 109.4(2) . . ?
C6 C7 C2 117.3(2) . . ?
C6 C7 C16 117.8(2) . . ?
C2 C7 C16 124.8(2) . . ?
F1 C1 P1 128.9(2) . . ?
F1 C1 Br1 110.1(2) . . ?
P1 C1 Br1 121.02(17) . . ?
C19 C16 C17 106.4(2) . . ?
C19 C16 C18 109.5(2) . . ?
C17 C16 C18 105.7(2) . . ?
C19 C16 C7 113.3(2) . . ?
C17 C16 C7 111.8(2) . . ?
C18 C16 C7 109.9(2) . . ?
C10 C8 C11 106.1(3) . . ?
C10 C8 C9 105.8(2) . . ?
C11 C8 C9 110.4(2) . . ?
C10 C8 C3 111.9(2) . . ?
C11 C8 C3 112.5(2) . . ?
C9 C8 C3 109.9(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C5 C4 C3 3.8(4) . . . . ?
C12 C5 C4 C3 -178.9(2) . . . . ?
C1 P1 C2 C7 82.1(2) . . . . ?
C1 P1 C2 C3 -94.9(2) . . . . ?
C5 C4 C3 C2 2.0(4) . . . . ?
C5 C4 C3 C8 -176.0(2) . . . . ?
C7 C2 C3 C4 -8.9(4) . . . . ?
P1 C2 C3 C4 168.06(19) . . . . ?
C7 C2 C3 C8 168.9(2) . . . . ?
P1 C2 C3 C8 -14.1(3) . . . . ?
C4 C5 C6 C7 -2.9(4) . . . . ?
C12 C5 C6 C7 179.8(2) . . . . ?
C4 C5 C12 C15 4.9(4) . . . . ?
C6 C5 C12 C15 -178.0(3) . . . . ?
C4 C5 C12 C14 -115.2(3) . . . . ?
C6 C5 C12 C14 62.0(3) . . . . ?
C4 C5 C12 C13 125.8(3) . . . . ?
C6 C5 C12 C13 -57.0(3) . . . . ?
C5 C6 C7 C2 -3.8(4) . . . . ?
C5 C6 C7 C16 173.2(2) . . . . ?
C3 C2 C7 C6 9.7(4) . . . . ?
P1 C2 C7 C6 -167.27(18) . . . . ?
C3 C2 C7 C16 -167.0(2) . . . . ?
P1 C2 C7 C16 16.0(3) . . . . ?
C2 P1 C1 F1 0.5(3) . . . . ?
C2 P1 C1 Br1 -177.60(15) . . . . ?
C6 C7 C16 C19 107.9(3) . . . . ?
C2 C7 C16 C19 -75.4(3) . . . . ?
C6 C7 C16 C17 -12.2(3) . . . . ?
C2 C7 C16 C17 164.4(3) . . . . ?
C6 C7 C16 C18 -129.2(3) . . . . ?
C2 C7 C16 C18 47.4(3) . . . . ?
C4 C3 C8 C10 9.3(3) . . . . ?
C2 C3 C8 C10 -168.6(3) . . . . ?
C4 C3 C8 C11 -110.1(3) . . . . ?
C2 C3 C8 C11 72.1(3) . . . . ?
C4 C3 C8 C9 126.5(3) . . . . ?
C2 C3 C8 C9 -51.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.075
_database_code_depnum_ccdc_archive 'CCDC 948834'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_naka01

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H39 F P2'
_chemical_formula_weight         492.56

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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                   11.5045(6)
_cell_length_b                   10.3533(4)
_cell_length_c                   24.8649(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.7979(18)
_cell_angle_gamma                90.00
_cell_volume                     2918.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9519
_exptl_absorpt_correction_T_max  0.9830
_exptl_absorpt_process_details   empirical

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28245
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6668
_reflns_number_gt                5393
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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 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^)+(0.1000P)^2^+0.0000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6668
_refine_ls_number_parameters     491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1379
_refine_ls_wR_factor_gt          0.1233
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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
P1 P 0.09372(3) 0.09790(3) 0.218742(15) 0.02604(12) Uani 1 1 d . . .
P2 P 0.25745(3) 0.17647(4) 0.321353(15) 0.02722(12) Uani 1 1 d . . .
F1 F 0.31011(8) 0.19361(8) 0.21823(3) 0.0327(2) Uani 1 1 d . . .
C2 C 0.11374(13) 0.08593(13) 0.14677(6) 0.0259(3) Uani 1 1 d . . .
C26 C 0.32141(13) 0.33905(14) 0.32503(6) 0.0279(3) Uani 1 1 d . . .
C6 C 0.20347(13) -0.02423(15) 0.07884(6) 0.0306(3) Uani 1 1 d . . .
C7 C 0.16640(13) -0.02700(14) 0.12943(6) 0.0270(3) Uani 1 1 d . . .
C1 C 0.22464(13) 0.15777(14) 0.24751(6) 0.0267(3) Uani 1 1 d . . .
C4 C 0.12662(14) 0.18583(15) 0.06058(6) 0.0329(3) Uani 1 1 d . . .
C3 C 0.08612(13) 0.19137(13) 0.11010(6) 0.0286(3) Uani 1 1 d . . .
C20 C 0.38629(14) 0.07168(14) 0.34045(6) 0.0298(3) Uani 1 1 d . . .
C17 C 0.07152(17) -0.19735(17) 0.18244(8) 0.0389(4) Uani 1 1 d . . .
C29 C 0.40267(17) 0.59457(17) 0.32950(8) 0.0423(4) Uani 1 1 d . . .
C5 C 0.18899(14) 0.08260(16) 0.04460(6) 0.0328(3) Uani 1 1 d . A .
C16 C 0.18482(14) -0.15542(14) 0.16236(7) 0.0322(3) Uani 1 1 d . . .
C28 C 0.28876(16) 0.56581(16) 0.30420(7) 0.0377(4) Uani 1 1 d . . .
C30 C 0.47451(16) 0.49675(17) 0.35344(8) 0.0421(4) Uani 1 1 d . . .
C24 C 0.56461(15) -0.03658(17) 0.32623(8) 0.0408(4) Uani 1 1 d . . .
C8 C 0.01358(15) 0.31209(14) 0.12131(7) 0.0337(4) Uani 1 1 d . . .
C9 C -0.09503(16) 0.27423(19) 0.14584(9) 0.0413(4) Uani 1 1 d . . .
C23 C 0.57164(17) -0.09836(17) 0.37562(9) 0.0482(5) Uani 1 1 d . . .
C27 C 0.24810(15) 0.44022(16) 0.30253(7) 0.0331(3) Uani 1 1 d . . .
C31 C 0.43485(14) 0.36952(17) 0.35115(7) 0.0354(4) Uani 1 1 d . . .
C25 C 0.47359(14) 0.04919(17) 0.30900(7) 0.0365(4) Uani 1 1 d . . .
C18 C 0.28699(16) -0.14527(17) 0.21088(8) 0.0382(4) Uani 1 1 d . . .
C21 C 0.39404(18) 0.00782(18) 0.39027(8) 0.0439(4) Uani 1 1 d . . .
C12 C 0.23566(16) 0.08540(18) -0.00956(7) 0.0405(4) Uani 1 1 d . . .
C19 C 0.2167(2) -0.26752(17) 0.12677(9) 0.0461(4) Uani 1 1 d . . .
C10 C 0.0904(2) 0.40549(17) 0.15938(10) 0.0493(5) Uani 1 1 d . . .
C22 C 0.4883(2) -0.0749(2) 0.40808(10) 0.0572(5) Uani 1 1 d . . .
C13 C 0.3246(3) 0.1914(3) -0.00884(11) 0.0491(8) Uani 0.772(4) 1 d P A 1
C11 C -0.0346(2) 0.3862(2) 0.06849(9) 0.0542(5) Uani 1 1 d . . .
C14 C 0.2995(3) -0.0452(3) -0.02067(11) 0.0493(7) Uani 0.772(4) 1 d P A 1
C15 C 0.1328(3) 0.0985(4) -0.05661(10) 0.0508(8) Uani 0.772(4) 1 d P A 1
C32 C 0.1664(10) 0.0078(11) -0.0467(4) 0.053(3) Uani 0.228(4) 1 d P A 2
H40 H 0.0834 0.0318 -0.0485 0.050 Uiso 0.228(4) 1 calc PR A 2
H41 H 0.1775 -0.0826 -0.0353 0.050 Uiso 0.228(4) 1 calc PR A 2
H42 H 0.1888 0.0189 -0.0827 0.050 Uiso 0.228(4) 1 calc PR A 2
C33 C 0.3645(8) 0.0794(12) 0.0044(3) 0.055(3) Uani 0.228(4) 1 d P A 2
H43 H 0.3923 0.1453 0.0319 0.050 Uiso 0.228(4) 1 calc PR A 2
H44 H 0.3991 0.0952 -0.0284 0.050 Uiso 0.228(4) 1 calc PR A 2
H45 H 0.3882 -0.0063 0.0191 0.050 Uiso 0.228(4) 1 calc PR A 2
C34 C 0.2161(11) 0.2415(8) -0.0345(3) 0.056(3) Uani 0.228(4) 1 d P A 2
H46 H 0.2640 0.3010 -0.0092 0.050 Uiso 0.228(4) 1 calc PR A 2
H47 H 0.1328 0.2654 -0.0380 0.050 Uiso 0.228(4) 1 calc PR A 2
H48 H 0.2406 0.2463 -0.0703 0.050 Uiso 0.228(4) 1 calc PR A 2
H2 H 0.2409(17) -0.0964(17) 0.0695(8) 0.037(5) Uiso 1 1 d . . .
H1 H 0.1116(16) 0.2546(18) 0.0376(8) 0.038(5) Uiso 1 1 d . . .
H30 H 0.4830(19) 0.2960(19) 0.3674(9) 0.049(5) Uiso 1 1 d . . .
H26 H 0.1657(18) 0.4199(17) 0.2875(8) 0.039(5) Uiso 1 1 d . . .
H25 H 0.4683(19) 0.0949(19) 0.2741(9) 0.053(6) Uiso 1 1 d . . .
H6 H 0.119(2) 0.367(2) 0.1923(10) 0.060(6) Uiso 1 1 d . . .
H12 H 0.0817(17) -0.2826(19) 0.2023(8) 0.041(5) Uiso 1 1 d . . .
H24 H 0.622(2) -0.052(2) 0.3046(9) 0.053(6) Uiso 1 1 d . . .
H13 H 0.0104(18) -0.2149(18) 0.1518(8) 0.040(5) Uiso 1 1 d . . .
H14 H 0.0430(19) -0.135(2) 0.2064(9) 0.048(5) Uiso 1 1 d . . .
H29 H 0.556(2) 0.519(2) 0.3723(9) 0.062(6) Uiso 1 1 d . . .
H18 H 0.1575(17) -0.2731(17) 0.0960(8) 0.037(5) Uiso 1 1 d . . .
H21 H 0.330(2) 0.023(2) 0.4128(10) 0.061(6) Uiso 1 1 d . . .
H15 H 0.265(2) -0.101(2) 0.2421(10) 0.060(7) Uiso 1 1 d . . .
H3 H -0.073(2) 0.236(2) 0.1816(10) 0.062(6) Uiso 1 1 d . . .
H16 H 0.360(2) -0.098(2) 0.2006(9) 0.062(7) Uiso 1 1 d . . .
H23 H 0.633(2) -0.157(2) 0.3866(10) 0.067(7) Uiso 1 1 d . . .
H27 H 0.2395(17) 0.6295(18) 0.2891(7) 0.035(5) Uiso 1 1 d . . .
H37 H 0.073(3) 0.022(3) -0.0575(12) 0.054(8) Uiso 0.772(4) 1 d P A 1
H28 H 0.4337(19) 0.684(2) 0.3291(9) 0.052(6) Uiso 1 1 d . . .
H9 H -0.080(2) 0.332(2) 0.0447(10) 0.060(7) Uiso 1 1 d . . .
H17 H 0.3141(19) -0.234(2) 0.2245(9) 0.054(6) Uiso 1 1 d . . .
H19 H 0.300(2) -0.259(2) 0.1143(9) 0.060(6) Uiso 1 1 d . . .
H4 H -0.146(2) 0.349(2) 0.1500(10) 0.067(7) Uiso 1 1 d . . .
H10 H -0.0889(19) 0.453(2) 0.0787(8) 0.047(5) Uiso 1 1 d . . .
H11 H 0.031(2) 0.425(2) 0.0562(11) 0.070(7) Uiso 1 1 d . . .
H5 H -0.141(2) 0.209(2) 0.1234(10) 0.061(6) Uiso 1 1 d . . .
H7 H 0.156(2) 0.439(2) 0.1405(10) 0.060(6) Uiso 1 1 d . . .
H31 H 0.291(4) 0.278(4) -0.0014(17) 0.094(12) Uiso 0.772(4) 1 d P A 1
H8 H 0.050(2) 0.479(2) 0.1684(10) 0.062(6) Uiso 1 1 d . . .
H38 H 0.096(3) 0.189(3) -0.0534(13) 0.068(10) Uiso 0.772(4) 1 d P A 1
H20 H 0.2202(18) -0.354(2) 0.1500(9) 0.053(6) Uiso 1 1 d . . .
H32 H 0.394(3) 0.180(3) 0.0216(12) 0.050(7) Uiso 0.772(4) 1 d P A 1
H39 H 0.161(3) 0.113(3) -0.0924(13) 0.055(8) Uiso 0.772(4) 1 d P A 1
H22 H 0.494(2) -0.118(2) 0.4419(11) 0.078(8) Uiso 1 1 d . . .
H34 H 0.326(2) -0.036(3) -0.0521(13) 0.051(7) Uiso 0.772(4) 1 d P A 1
H35 H 0.250(3) -0.115(3) -0.0247(12) 0.052(8) Uiso 0.772(4) 1 d P A 1
H33 H 0.357(3) 0.194(3) -0.0433(14) 0.063(8) Uiso 0.772(4) 1 d P A 1
H36 H 0.374(3) -0.065(3) 0.0081(15) 0.074(10) Uiso 0.772(4) 1 d P A 1

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
P1 0.0264(2) 0.0301(2) 0.0229(2) 0.00196(13) 0.00773(15) -0.00263(13)
P2 0.0258(2) 0.0343(2) 0.0225(2) 0.00147(14) 0.00677(15) 0.00190(14)
F1 0.0297(5) 0.0440(5) 0.0267(4) 0.0006(4) 0.0110(4) -0.0078(4)
C2 0.0263(7) 0.0311(7) 0.0214(7) 0.0005(5) 0.0067(5) -0.0071(5)
C26 0.0284(7) 0.0359(7) 0.0210(7) -0.0024(6) 0.0085(6) 0.0049(6)
C6 0.0277(8) 0.0388(8) 0.0265(7) -0.0052(6) 0.0075(6) -0.0087(6)
C7 0.0240(7) 0.0318(7) 0.0258(7) -0.0008(6) 0.0060(5) -0.0079(6)
C1 0.0268(7) 0.0309(7) 0.0241(7) 0.0019(5) 0.0090(6) 0.0003(5)
C4 0.0328(8) 0.0394(8) 0.0251(7) 0.0087(6) 0.0010(6) -0.0111(6)
C3 0.0291(8) 0.0298(7) 0.0257(7) 0.0022(5) 0.0015(6) -0.0085(6)
C20 0.0291(8) 0.0311(7) 0.0287(7) -0.0008(6) 0.0038(6) 0.0012(6)
C17 0.0402(9) 0.0327(8) 0.0476(10) 0.0061(7) 0.0180(8) -0.0063(7)
C29 0.0494(11) 0.0366(9) 0.0457(10) -0.0089(7) 0.0222(8) -0.0047(7)
C5 0.0290(8) 0.0485(9) 0.0209(7) -0.0007(6) 0.0042(6) -0.0133(6)
C16 0.0345(8) 0.0277(7) 0.0376(8) 0.0013(6) 0.0149(7) -0.0030(6)
C28 0.0437(10) 0.0334(8) 0.0394(9) 0.0018(7) 0.0171(8) 0.0071(7)
C30 0.0339(9) 0.0466(9) 0.0461(10) -0.0147(8) 0.0077(8) -0.0050(7)
C24 0.0304(9) 0.0416(9) 0.0503(10) -0.0069(8) 0.0066(8) 0.0040(7)
C8 0.0352(8) 0.0307(7) 0.0341(8) 0.0063(6) 0.0024(7) -0.0025(6)
C9 0.0362(9) 0.0398(9) 0.0485(10) 0.0072(8) 0.0088(8) 0.0019(7)
C23 0.0391(10) 0.0375(9) 0.0652(13) 0.0070(8) 0.0009(9) 0.0106(7)
C27 0.0306(8) 0.0389(8) 0.0312(8) -0.0007(6) 0.0093(6) 0.0050(6)
C31 0.0296(8) 0.0421(9) 0.0341(8) -0.0062(7) 0.0048(7) 0.0041(7)
C25 0.0310(8) 0.0438(9) 0.0345(8) 0.0017(7) 0.0051(7) 0.0047(7)
C18 0.0383(9) 0.0367(8) 0.0415(9) 0.0105(7) 0.0119(8) 0.0058(7)
C21 0.0429(10) 0.0468(10) 0.0435(10) 0.0114(8) 0.0112(8) 0.0093(8)
C12 0.0381(9) 0.0618(11) 0.0231(7) 0.0007(7) 0.0097(7) -0.0162(8)
C19 0.0547(12) 0.0328(9) 0.0555(12) -0.0057(8) 0.0226(10) -0.0036(8)
C10 0.0510(12) 0.0266(8) 0.0653(14) -0.0013(8) -0.0043(10) -0.0027(8)
C22 0.0561(13) 0.0594(12) 0.0564(13) 0.0255(10) 0.0103(10) 0.0178(10)
C13 0.0550(17) 0.0607(18) 0.0375(13) -0.0082(12) 0.0243(13) -0.0271(14)
C11 0.0589(13) 0.0547(12) 0.0476(12) 0.0221(10) 0.0054(10) 0.0105(11)
C14 0.0588(17) 0.0595(16) 0.0362(13) -0.0100(11) 0.0268(12) -0.0052(13)
C15 0.0461(15) 0.085(2) 0.0210(11) -0.0022(12) 0.0043(10) -0.0112(15)
C32 0.065(6) 0.062(6) 0.032(4) -0.010(4) 0.010(4) -0.015(5)
C33 0.042(5) 0.099(8) 0.029(4) -0.001(4) 0.018(3) -0.014(5)
C34 0.088(7) 0.056(5) 0.030(4) 0.006(4) 0.030(4) -0.008(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
P1 C1 1.6726(15) . ?
P1 C2 1.8469(15) . ?
P2 C1 1.8209(15) . ?
P2 C26 1.8330(16) . ?
P2 C20 1.8330(15) . ?
F1 C1 1.3705(17) . ?
C2 C7 1.417(2) . ?
C2 C3 1.423(2) . ?
C26 C31 1.391(2) . ?
C26 C27 1.400(2) . ?
C6 C5 1.388(2) . ?
C6 C7 1.396(2) . ?
C7 C16 1.557(2) . ?
C4 C5 1.383(2) . ?
C4 C3 1.390(2) . ?
C3 C8 1.554(2) . ?
C20 C21 1.394(2) . ?
C20 C25 1.394(2) . ?
C17 C16 1.536(2) . ?
C29 C30 1.377(3) . ?
C29 C28 1.386(3) . ?
C5 C12 1.533(2) . ?
C16 C18 1.538(2) . ?
C16 C19 1.541(2) . ?
C28 C27 1.380(2) . ?
C30 C31 1.392(2) . ?
C24 C23 1.375(3) . ?
C24 C25 1.384(2) . ?
C8 C10 1.525(2) . ?
C8 C9 1.532(3) . ?
C8 C11 1.540(2) . ?
C23 C22 1.376(3) . ?
C21 C22 1.394(3) . ?
C12 C32 1.372(9) . ?
C12 C33 1.465(9) . ?
C12 C13 1.499(3) . ?
C12 C15 1.522(3) . ?
C12 C14 1.585(3) . ?
C12 C34 1.731(9) . ?

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
C1 P1 C2 100.81(7) . . ?
C1 P2 C26 99.24(7) . . ?
C1 P2 C20 102.59(7) . . ?
C26 P2 C20 103.33(7) . . ?
C7 C2 C3 119.88(13) . . ?
C7 C2 P1 118.70(10) . . ?
C3 C2 P1 121.22(11) . . ?
C31 C26 C27 118.04(15) . . ?
C31 C26 P2 124.62(12) . . ?
C27 C26 P2 117.23(12) . . ?
C5 C6 C7 123.08(15) . . ?
C6 C7 C2 117.98(13) . . ?
C6 C7 C16 117.16(13) . . ?
C2 C7 C16 124.86(13) . . ?
F1 C1 P1 123.26(11) . . ?
F1 C1 P2 117.55(10) . . ?
P1 C1 P2 119.19(8) . . ?
C5 C4 C3 123.71(14) . . ?
C4 C3 C2 117.65(14) . . ?
C4 C3 C8 117.60(13) . . ?
C2 C3 C8 124.75(14) . . ?
C21 C20 C25 118.45(15) . . ?
C21 C20 P2 115.96(13) . . ?
C25 C20 P2 125.57(12) . . ?
C30 C29 C28 119.33(16) . . ?
C4 C5 C6 116.98(14) . . ?
C4 C5 C12 120.95(14) . . ?
C6 C5 C12 122.04(15) . . ?
C17 C16 C18 109.99(14) . . ?
C17 C16 C19 105.78(14) . . ?
C18 C16 C19 106.08(15) . . ?
C17 C16 C7 111.43(13) . . ?
C18 C16 C7 111.82(12) . . ?
C19 C16 C7 111.45(14) . . ?
C27 C28 C29 120.37(16) . . ?
C29 C30 C31 120.66(16) . . ?
C23 C24 C25 120.10(18) . . ?
C10 C8 C9 109.92(17) . . ?
C10 C8 C11 107.44(16) . . ?
C9 C8 C11 105.53(15) . . ?
C10 C8 C3 110.44(14) . . ?
C9 C8 C3 111.40(13) . . ?
C11 C8 C3 111.94(15) . . ?
C24 C23 C22 120.06(17) . . ?
C28 C27 C26 120.98(16) . . ?
C26 C31 C30 120.57(16) . . ?
C24 C25 C20 120.86(17) . . ?
C20 C21 C22 120.17(19) . . ?
C32 C12 C33 125.7(7) . . ?
C32 C12 C13 139.0(5) . . ?
C33 C12 C13 50.7(5) . . ?
C32 C12 C15 41.3(5) . . ?
C33 C12 C15 144.0(4) . . ?
C13 C12 C15 112.6(2) . . ?
C32 C12 C5 109.3(4) . . ?
C33 C12 C5 106.4(3) . . ?
C13 C12 C5 110.12(16) . . ?
C15 C12 C5 109.53(17) . . ?
C32 C12 C14 67.5(6) . . ?
C33 C12 C14 61.6(5) . . ?
C13 C12 C14 106.9(2) . . ?
C15 C12 C14 105.4(2) . . ?
C5 C12 C14 112.27(16) . . ?
C32 C12 C34 106.3(6) . . ?
C33 C12 C34 100.9(6) . . ?
C13 C12 C34 50.8(4) . . ?
C15 C12 C34 66.7(4) . . ?
C5 C12 C34 106.8(3) . . ?
C14 C12 C34 140.3(3) . . ?
C23 C22 C21 120.29(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 P1 C2 C7 86.35(12) . . . . ?
C1 P1 C2 C3 -88.58(13) . . . . ?
C1 P2 C26 C31 -121.18(14) . . . . ?
C20 P2 C26 C31 -15.78(15) . . . . ?
C1 P2 C26 C27 62.57(13) . . . . ?
C20 P2 C26 C27 167.97(12) . . . . ?
C5 C6 C7 C2 -1.3(2) . . . . ?
C5 C6 C7 C16 177.95(13) . . . . ?
C3 C2 C7 C6 8.2(2) . . . . ?
P1 C2 C7 C6 -166.84(11) . . . . ?
C3 C2 C7 C16 -171.02(13) . . . . ?
P1 C2 C7 C16 13.97(19) . . . . ?
C2 P1 C1 F1 4.84(13) . . . . ?
C2 P1 C1 P2 -174.89(8) . . . . ?
C26 P2 C1 F1 45.39(12) . . . . ?
C20 P2 C1 F1 -60.62(12) . . . . ?
C26 P2 C1 P1 -134.87(9) . . . . ?
C20 P2 C1 P1 119.13(9) . . . . ?
C5 C4 C3 C2 1.8(2) . . . . ?
C5 C4 C3 C8 -177.98(14) . . . . ?
C7 C2 C3 C4 -8.4(2) . . . . ?
P1 C2 C3 C4 166.46(11) . . . . ?
C7 C2 C3 C8 171.38(13) . . . . ?
P1 C2 C3 C8 -13.7(2) . . . . ?
C1 P2 C20 C21 -145.30(13) . . . . ?
C26 P2 C20 C21 111.87(14) . . . . ?
C1 P2 C20 C25 33.09(16) . . . . ?
C26 P2 C20 C25 -69.74(15) . . . . ?
C3 C4 C5 C6 4.8(2) . . . . ?
C3 C4 C5 C12 -177.33(14) . . . . ?
C7 C6 C5 C4 -5.1(2) . . . . ?
C7 C6 C5 C12 177.08(14) . . . . ?
C6 C7 C16 C17 -130.56(15) . . . . ?
C2 C7 C16 C17 48.6(2) . . . . ?
C6 C7 C16 C18 105.88(16) . . . . ?
C2 C7 C16 C18 -74.93(19) . . . . ?
C6 C7 C16 C19 -12.7(2) . . . . ?
C2 C7 C16 C19 166.53(15) . . . . ?
C30 C29 C28 C27 -0.7(3) . . . . ?
C28 C29 C30 C31 1.7(3) . . . . ?
C4 C3 C8 C10 -101.67(18) . . . . ?
C2 C3 C8 C10 78.5(2) . . . . ?
C4 C3 C8 C9 135.88(15) . . . . ?
C2 C3 C8 C9 -43.9(2) . . . . ?
C4 C3 C8 C11 18.0(2) . . . . ?
C2 C3 C8 C11 -161.80(16) . . . . ?
C25 C24 C23 C22 -0.1(3) . . . . ?
C29 C28 C27 C26 -1.6(3) . . . . ?
C31 C26 C27 C28 2.6(2) . . . . ?
P2 C26 C27 C28 179.15(13) . . . . ?
C27 C26 C31 C30 -1.6(2) . . . . ?
P2 C26 C31 C30 -177.79(13) . . . . ?
C29 C30 C31 C26 -0.6(3) . . . . ?
C23 C24 C25 C20 -1.7(3) . . . . ?
C21 C20 C25 C24 1.3(3) . . . . ?
P2 C20 C25 C24 -177.03(13) . . . . ?
C25 C20 C21 C22 0.9(3) . . . . ?
P2 C20 C21 C22 179.43(17) . . . . ?
C4 C5 C12 C32 -104.7(6) . . . . ?
C6 C5 C12 C32 73.0(6) . . . . ?
C4 C5 C12 C33 117.0(5) . . . . ?
C6 C5 C12 C33 -65.3(5) . . . . ?
C4 C5 C12 C13 63.5(2) . . . . ?
C6 C5 C12 C13 -118.8(2) . . . . ?
C4 C5 C12 C15 -60.8(2) . . . . ?
C6 C5 C12 C15 116.9(2) . . . . ?
C4 C5 C12 C14 -177.53(17) . . . . ?
C6 C5 C12 C14 0.2(2) . . . . ?
C4 C5 C12 C34 9.8(4) . . . . ?
C6 C5 C12 C34 -172.4(4) . . . . ?
C24 C23 C22 C21 2.3(3) . . . . ?
C20 C21 C22 C23 -2.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.048
_database_code_depnum_ccdc_archive 'CCDC 948835'