# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2015

#######################################################################
#
#                 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_erk7219

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H26 B F10 P'
_chemical_formula_weight         678.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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                   11.5460(2)
_cell_length_b                   12.36000(10)
_cell_length_c                   12.7650(2)
_cell_angle_alpha                101.7470(10)
_cell_angle_beta                 113.392(2)
_cell_angle_gamma                95.1290(10)
_cell_volume                     1607.29(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    4915
_cell_measurement_theta_min      0.88
_cell_measurement_theta_max      68.25

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             692
_exptl_absorpt_coefficient_mu    1.501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7146
_exptl_absorpt_correction_T_max  0.8173
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20182
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.72
_diffrn_reflns_theta_max         67.36
_reflns_number_total             5561
_reflns_number_gt                4965
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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. 

 One t-Bu group is disordered over two positions. Several restraints (SADI,
 SAME and SIMU) were used in order to improve refinement stability.
;

_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)+(0.0509P)²+0.6155P] 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         5561
_refine_ls_number_parameters     459
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1067
_refine_ls_wR_factor_gt          0.1025
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.031
_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 0.45585(4) 0.21149(4) 0.29878(4) 0.03796(13) Uani 1 1 d . . .
B1 B 0.29234(18) 0.25107(17) 0.30875(17) 0.0384(4) Uani 1 1 d . . .
C4 C 0.34570(16) 0.07973(15) 0.22693(15) 0.0408(4) Uani 1 1 d . . .
C3 C 0.24536(16) 0.11506(14) 0.24704(15) 0.0388(4) Uani 1 1 d . . .
C2 C 0.12335(17) 0.04924(15) 0.22571(16) 0.0440(4) Uani 1 1 d . . .
H2 H 0.1052 -0.0286 0.1906 0.053 Uiso 1 1 calc R . .
C1 C 0.03750(17) 0.09524(17) 0.25397(17) 0.0468(4) Uani 1 1 d . A .
H1 H 0.0599 0.1736 0.2865 0.056 Uiso 1 1 calc R . .
C5 C 0.36674(18) -0.02724(16) 0.16851(17) 0.0479(4) Uani 1 1 d . . .
C6 C 0.4652(2) -0.02822(19) 0.1393(2) 0.0624(6) Uani 1 1 d . . .
H6A H 0.5212 0.0394 0.1560 0.075 Uiso 1 1 calc R . .
H6B H 0.4788 -0.0965 0.1020 0.075 Uiso 1 1 calc R . .
C7 C 0.2764(3) -0.13421(19) 0.1410(3) 0.0797(8) Uani 1 1 d . . .
H7A H 0.3050 -0.1968 0.1050 0.120 Uiso 1 1 calc R . .
H7B H 0.1908 -0.1298 0.0867 0.120 Uiso 1 1 calc R . .
H7C H 0.2747 -0.1454 0.2134 0.120 Uiso 1 1 calc R . .
C11 C 0.59893(16) 0.20953(15) 0.42547(15) 0.0410(4) Uani 1 1 d . . .
C12 C 0.63424(19) 0.10918(17) 0.44842(18) 0.0506(4) Uani 1 1 d . . .
H12 H 0.5841 0.0399 0.3965 0.061 Uiso 1 1 calc R . .
C13 C 0.7437(2) 0.11207(19) 0.54828(19) 0.0601(5) Uani 1 1 d . . .
H13 H 0.7675 0.0444 0.5644 0.072 Uiso 1 1 calc R . .
C14 C 0.8178(2) 0.2133(2) 0.62399(19) 0.0619(5) Uani 1 1 d . . .
H14 H 0.8929 0.2145 0.6907 0.074 Uiso 1 1 calc R . .
C15 C 0.7825(2) 0.31284(19) 0.60257(19) 0.0615(5) Uani 1 1 d . . .
H15 H 0.8332 0.3818 0.6548 0.074 Uiso 1 1 calc R . .
C16 C 0.67254(19) 0.31137(17) 0.50431(17) 0.0519(5) Uani 1 1 d . . .
H16 H 0.6474 0.3794 0.4907 0.062 Uiso 1 1 calc R . .
C21 C 0.50742(17) 0.26776(15) 0.19990(16) 0.0428(4) Uani 1 1 d . . .
C22 C 0.6291(2) 0.32820(17) 0.23466(19) 0.0533(5) Uani 1 1 d . . .
H22 H 0.6924 0.3382 0.3119 0.064 Uiso 1 1 calc R . .
C23 C 0.6578(2) 0.3741(2) 0.1549(2) 0.0682(6) Uani 1 1 d . . .
H23 H 0.7408 0.4144 0.1783 0.082 Uiso 1 1 calc R . .
C24 C 0.5657(3) 0.3609(2) 0.0426(2) 0.0698(6) Uani 1 1 d . . .
H24 H 0.5849 0.3939 -0.0102 0.084 Uiso 1 1 calc R . .
C25 C 0.4451(2) 0.2994(2) 0.0070(2) 0.0660(6) Uani 1 1 d . . .
H25 H 0.3823 0.2896 -0.0704 0.079 Uiso 1 1 calc R . .
C26 C 0.4162(2) 0.25210(19) 0.08482(17) 0.0544(5) Uani 1 1 d . . .
H26 H 0.3341 0.2089 0.0596 0.065 Uiso 1 1 calc R . .
C51 C -0.09031(19) 0.04186(19) 0.24231(19) 0.0578(5) Uani 1 1 d D . .
C52 C -0.1054(6) -0.0825(5) 0.2297(9) 0.086(2) Uani 0.486(8) 1 d PD A 1
H52A H -0.0904 -0.1189 0.1626 0.129 Uiso 0.486(8) 1 calc PR A 1
H52B H -0.1918 -0.1122 0.2173 0.129 Uiso 0.486(8) 1 calc PR A 1
H52C H -0.0438 -0.0969 0.3010 0.129 Uiso 0.486(8) 1 calc PR A 1
C53 C -0.1967(5) 0.0625(7) 0.1288(6) 0.079(2) Uani 0.486(8) 1 d PD A 1
H53A H -0.1876 0.1425 0.1345 0.119 Uiso 0.486(8) 1 calc PR A 1
H53B H -0.2810 0.0341 0.1225 0.119 Uiso 0.486(8) 1 calc PR A 1
H53C H -0.1873 0.0236 0.0593 0.119 Uiso 0.486(8) 1 calc PR A 1
C54 C -0.1099(6) 0.1037(8) 0.3479(5) 0.098(3) Uani 0.486(8) 1 d PD A 1
H54A H -0.0436 0.0950 0.4201 0.146 Uiso 0.486(8) 1 calc PR A 1
H54B H -0.1936 0.0727 0.3409 0.146 Uiso 0.486(8) 1 calc PR A 1
H54C H -0.1049 0.1830 0.3503 0.146 Uiso 0.486(8) 1 calc PR A 1
C52A C -0.1412(6) -0.0721(6) 0.1513(7) 0.086(2) Uani 0.514(8) 1 d PD A 2
H52D H -0.1550 -0.0620 0.0741 0.129 Uiso 0.514(8) 1 calc PR A 2
H52E H -0.2218 -0.1061 0.1485 0.129 Uiso 0.514(8) 1 calc PR A 2
H52F H -0.0791 -0.1208 0.1733 0.129 Uiso 0.514(8) 1 calc PR A 2
C53A C -0.1797(5) 0.1227(6) 0.2119(10) 0.104(3) Uani 0.514(8) 1 d PD A 2
H53D H -0.1448 0.1929 0.2733 0.155 Uiso 0.514(8) 1 calc PR A 2
H53E H -0.2629 0.0909 0.2056 0.155 Uiso 0.514(8) 1 calc PR A 2
H53F H -0.1895 0.1366 0.1370 0.155 Uiso 0.514(8) 1 calc PR A 2
C54A C -0.0719(6) 0.0198(8) 0.3637(5) 0.098(3) Uani 0.514(8) 1 d PD A 2
H54D H -0.0123 -0.0314 0.3834 0.147 Uiso 0.514(8) 1 calc PR A 2
H54E H -0.1540 -0.0134 0.3585 0.147 Uiso 0.514(8) 1 calc PR A 2
H54F H -0.0378 0.0903 0.4247 0.147 Uiso 0.514(8) 1 calc PR A 2
C41 C 0.28872(16) 0.29070(14) 0.43663(15) 0.0386(4) Uani 1 1 d . . .
F42 F 0.41004(11) 0.15724(10) 0.51202(10) 0.0559(3) Uani 1 1 d . . .
C42 C 0.34057(17) 0.23672(15) 0.52539(16) 0.0435(4) Uani 1 1 d . . .
F43 F 0.37620(14) 0.19854(12) 0.70853(11) 0.0710(4) Uani 1 1 d . . .
C43 C 0.3228(2) 0.25516(17) 0.62773(17) 0.0503(4) Uani 1 1 d . . .
F44 F 0.22746(16) 0.34796(13) 0.74364(11) 0.0810(4) Uani 1 1 d . . .
C44 C 0.2482(2) 0.33079(18) 0.64558(17) 0.0551(5) Uani 1 1 d . . .
F45 F 0.11964(14) 0.46051(12) 0.57729(12) 0.0739(4) Uani 1 1 d . . .
C45 C 0.1944(2) 0.38720(17) 0.56204(18) 0.0521(5) Uani 1 1 d . . .
F46 F 0.15255(12) 0.42243(10) 0.38119(10) 0.0600(3) Uani 1 1 d . . .
C46 C 0.21524(18) 0.36685(15) 0.46100(16) 0.0444(4) Uani 1 1 d . . .
C31 C 0.24819(17) 0.33517(15) 0.22355(15) 0.0416(4) Uani 1 1 d . . .
F32 F 0.06538(11) 0.20850(11) 0.06980(10) 0.0657(3) Uani 1 1 d . . .
C32 C 0.14571(18) 0.30911(17) 0.11288(17) 0.0479(4) Uani 1 1 d . . .
F33 F 0.02059(13) 0.34861(14) -0.06819(12) 0.0808(4) Uani 1 1 d . . .
C33 C 0.1206(2) 0.3804(2) 0.03911(18) 0.0572(5) Uani 1 1 d . . .
F34 F 0.17674(15) 0.55248(13) 0.00358(14) 0.0840(4) Uani 1 1 d . . .
C34 C 0.1991(2) 0.4830(2) 0.0747(2) 0.0602(5) Uani 1 1 d . . .
F35 F 0.38152(14) 0.61351(11) 0.21899(13) 0.0770(4) Uani 1 1 d . . .
C35 C 0.3025(2) 0.51380(17) 0.1838(2) 0.0549(5) Uani 1 1 d . . .
F36 F 0.42822(11) 0.47367(9) 0.35996(10) 0.0568(3) Uani 1 1 d . . .
C36 C 0.32380(18) 0.44020(15) 0.25443(16) 0.0459(4) 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
P1 C4 1.7906(18) . ?
P1 C11 1.8019(18) . ?
P1 C21 1.8198(18) . ?
P1 B1 2.0372(19) . ?
B1 C31 1.624(2) . ?
B1 C41 1.624(3) . ?
B1 C3 1.643(3) . ?
C4 C3 1.371(2) . ?
C4 C5 1.471(3) . ?
C3 C2 1.456(2) . ?
C2 C1 1.318(3) . ?
C2 H2 0.9400 . ?
C1 C51 1.499(3) . ?
C1 H1 0.9400 . ?
C5 C6 1.330(3) . ?
C5 C7 1.494(3) . ?
C6 H6A 0.9400 . ?
C6 H6B 0.9400 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C11 C16 1.390(3) . ?
C11 C12 1.391(3) . ?
C12 C13 1.385(3) . ?
C12 H12 0.9400 . ?
C13 C14 1.375(3) . ?
C13 H13 0.9400 . ?
C14 C15 1.376(3) . ?
C14 H14 0.9400 . ?
C15 C16 1.381(3) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C21 C22 1.383(3) . ?
C21 C26 1.387(3) . ?
C22 C23 1.392(3) . ?
C22 H22 0.9400 . ?
C23 C24 1.370(4) . ?
C23 H23 0.9400 . ?
C24 C25 1.375(4) . ?
C24 H24 0.9400 . ?
C25 C26 1.380(3) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C51 C53A 1.496(6) . ?
C51 C52 1.499(6) . ?
C51 C54 1.519(6) . ?
C51 C52A 1.524(6) . ?
C51 C54A 1.563(6) . ?
C51 C53 1.571(5) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C52A H52D 0.9700 . ?
C52A H52E 0.9700 . ?
C52A H52F 0.9700 . ?
C53A H53D 0.9700 . ?
C53A H53E 0.9700 . ?
C53A H53F 0.9700 . ?
C54A H54D 0.9700 . ?
C54A H54E 0.9700 . ?
C54A H54F 0.9700 . ?
C41 C42 1.389(2) . ?
C41 C46 1.391(2) . ?
F42 C42 1.349(2) . ?
C42 C43 1.379(3) . ?
F43 C43 1.342(2) . ?
C43 C44 1.371(3) . ?
F44 C44 1.345(2) . ?
C44 C45 1.365(3) . ?
F45 C45 1.343(2) . ?
C45 C46 1.382(3) . ?
F46 C46 1.350(2) . ?
C31 C36 1.385(3) . ?
C31 C32 1.385(3) . ?
F32 C32 1.349(2) . ?
C32 C33 1.384(3) . ?
F33 C33 1.345(2) . ?
C33 C34 1.367(3) . ?
F34 C34 1.342(2) . ?
C34 C35 1.375(3) . ?
F35 C35 1.342(2) . ?
C35 C36 1.378(3) . ?
F36 C36 1.354(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
C4 P1 C11 114.88(8) . . ?
C4 P1 C21 113.05(8) . . ?
C11 P1 C21 107.13(8) . . ?
C4 P1 B1 77.67(8) . . ?
C11 P1 B1 123.63(8) . . ?
C21 P1 B1 117.67(8) . . ?
C31 B1 C41 115.68(14) . . ?
C31 B1 C3 117.67(15) . . ?
C41 B1 C3 114.19(14) . . ?
C31 B1 P1 104.39(11) . . ?
C41 B1 P1 120.13(12) . . ?
C3 B1 P1 79.68(10) . . ?
C3 C4 C5 135.13(17) . . ?
C3 C4 P1 96.60(12) . . ?
C5 C4 P1 128.27(13) . . ?
C4 C3 C2 129.23(16) . . ?
C4 C3 B1 105.71(14) . . ?
C2 C3 B1 125.00(15) . . ?
C1 C2 C3 122.14(17) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
C2 C1 C51 129.97(19) . . ?
C2 C1 H1 115.0 . . ?
C51 C1 H1 115.0 . . ?
C6 C5 C4 119.90(18) . . ?
C6 C5 C7 120.31(19) . . ?
C4 C5 C7 119.78(17) . . ?
C5 C6 H6A 120.0 . . ?
C5 C6 H6B 120.0 . . ?
H6A C6 H6B 120.0 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C16 C11 C12 119.57(17) . . ?
C16 C11 P1 118.66(14) . . ?
C12 C11 P1 121.72(14) . . ?
C13 C12 C11 119.54(19) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C12 120.42(19) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.31(19) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.14(19) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C22 C21 C26 119.20(17) . . ?
C22 C21 P1 123.74(15) . . ?
C26 C21 P1 117.00(14) . . ?
C21 C22 C23 119.8(2) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C24 C23 C22 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.1(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.4(2) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C53A C51 C1 107.7(3) . . ?
C53A C51 C52 135.5(4) . . ?
C1 C51 C52 113.9(3) . . ?
C53A C51 C54 67.5(4) . . ?
C1 C51 C54 107.8(3) . . ?
C52 C51 C54 111.8(4) . . ?
C53A C51 C52A 112.4(4) . . ?
C1 C51 C52A 111.4(3) . . ?
C52 C51 C52A 37.0(3) . . ?
C54 C51 C52A 138.1(4) . . ?
C53A C51 C54A 110.2(5) . . ?
C1 C51 C54A 108.2(3) . . ?
C52 C51 C54A 71.2(4) . . ?
C54 C51 C54A 45.2(3) . . ?
C52A C51 C54A 106.8(4) . . ?
C53A C51 C53 41.9(3) . . ?
C1 C51 C53 107.6(3) . . ?
C52 C51 C53 108.1(4) . . ?
C54 C51 C53 107.3(4) . . ?
C52A C51 C53 74.4(4) . . ?
C54A C51 C53 140.5(3) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
C51 C52A H52D 109.5 . . ?
C51 C52A H52E 109.5 . . ?
H52D C52A H52E 109.5 . . ?
C51 C52A H52F 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C51 C53A H53D 109.5 . . ?
C51 C53A H53E 109.5 . . ?
H53D C53A H53E 109.5 . . ?
C51 C53A H53F 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C51 C54A H54D 109.5 . . ?
C51 C54A H54E 109.5 . . ?
H54D C54A H54E 109.5 . . ?
C51 C54A H54F 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C42 C41 C46 112.89(15) . . ?
C42 C41 B1 122.41(15) . . ?
C46 C41 B1 123.77(15) . . ?
F42 C42 C43 115.72(16) . . ?
F42 C42 C41 119.63(15) . . ?
C43 C42 C41 124.61(17) . . ?
F43 C43 C44 120.12(17) . . ?
F43 C43 C42 120.47(17) . . ?
C44 C43 C42 119.41(17) . . ?
F44 C44 C45 120.63(18) . . ?
F44 C44 C43 120.21(18) . . ?
C45 C44 C43 119.16(17) . . ?
F45 C45 C44 119.98(17) . . ?
F45 C45 C46 120.35(17) . . ?
C44 C45 C46 119.65(17) . . ?
F46 C46 C45 115.08(16) . . ?
F46 C46 C41 120.55(15) . . ?
C45 C46 C41 124.27(16) . . ?
C36 C31 C32 113.71(16) . . ?
C36 C31 B1 119.69(16) . . ?
C32 C31 B1 126.27(16) . . ?
F32 C32 C33 116.01(17) . . ?
F32 C32 C31 120.36(16) . . ?
C33 C32 C31 123.61(19) . . ?
F33 C33 C34 119.82(18) . . ?
F33 C33 C32 120.3(2) . . ?
C34 C33 C32 119.84(19) . . ?
F34 C34 C33 120.5(2) . . ?
F34 C34 C35 120.2(2) . . ?
C33 C34 C35 119.30(18) . . ?
F35 C35 C34 119.87(18) . . ?
F35 C35 C36 121.2(2) . . ?
C34 C35 C36 118.92(19) . . ?
F36 C36 C35 116.56(17) . . ?
F36 C36 C31 118.80(15) . . ?
C35 C36 C31 124.63(18) . . ?

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
C4 P1 B1 C31 -112.62(13) . . . . ?
C11 P1 B1 C31 135.56(12) . . . . ?
C21 P1 B1 C31 -2.87(15) . . . . ?
C4 P1 B1 C41 115.61(15) . . . . ?
C11 P1 B1 C41 3.78(18) . . . . ?
C21 P1 B1 C41 -134.65(13) . . . . ?
C4 P1 B1 C3 3.53(9) . . . . ?
C11 P1 B1 C3 -108.30(11) . . . . ?
C21 P1 B1 C3 113.27(11) . . . . ?
C11 P1 C4 C3 117.38(12) . . . . ?
C21 P1 C4 C3 -119.25(11) . . . . ?
B1 P1 C4 C3 -4.19(11) . . . . ?
C11 P1 C4 C5 -62.26(18) . . . . ?
C21 P1 C4 C5 61.10(18) . . . . ?
B1 P1 C4 C5 176.17(18) . . . . ?
C5 C4 C3 C2 7.7(3) . . . . ?
P1 C4 C3 C2 -171.88(16) . . . . ?
C5 C4 C3 B1 -175.1(2) . . . . ?
P1 C4 C3 B1 5.27(14) . . . . ?
C31 B1 C3 C4 96.26(17) . . . . ?
C41 B1 C3 C4 -123.20(15) . . . . ?
P1 B1 C3 C4 -4.68(12) . . . . ?
C31 B1 C3 C2 -86.4(2) . . . . ?
C41 B1 C3 C2 54.1(2) . . . . ?
P1 B1 C3 C2 172.63(16) . . . . ?
C4 C3 C2 C1 177.42(18) . . . . ?
B1 C3 C2 C1 0.8(3) . . . . ?
C3 C2 C1 C51 -178.12(18) . . . . ?
C3 C4 C5 C6 164.2(2) . . . . ?
P1 C4 C5 C6 -16.3(3) . . . . ?
C3 C4 C5 C7 -15.1(3) . . . . ?
P1 C4 C5 C7 164.40(19) . . . . ?
C4 P1 C11 C16 -163.30(14) . . . . ?
C21 P1 C11 C16 70.23(16) . . . . ?
B1 P1 C11 C16 -71.83(17) . . . . ?
C4 P1 C11 C12 14.12(18) . . . . ?
C21 P1 C11 C12 -112.35(16) . . . . ?
B1 P1 C11 C12 105.60(16) . . . . ?
C16 C11 C12 C13 -1.3(3) . . . . ?
P1 C11 C12 C13 -178.68(16) . . . . ?
C11 C12 C13 C14 -0.5(3) . . . . ?
C12 C13 C14 C15 1.3(4) . . . . ?
C13 C14 C15 C16 -0.3(4) . . . . ?
C14 C15 C16 C11 -1.4(3) . . . . ?
C12 C11 C16 C15 2.3(3) . . . . ?
P1 C11 C16 C15 179.73(16) . . . . ?
C4 P1 C21 C22 -145.46(16) . . . . ?
C11 P1 C21 C22 -17.91(19) . . . . ?
B1 P1 C21 C22 126.77(17) . . . . ?
C4 P1 C21 C26 37.31(17) . . . . ?
C11 P1 C21 C26 164.86(15) . . . . ?
B1 P1 C21 C26 -50.46(18) . . . . ?
C26 C21 C22 C23 1.2(3) . . . . ?
P1 C21 C22 C23 -175.98(17) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
C22 C23 C24 C25 -1.8(4) . . . . ?
C23 C24 C25 C26 0.8(4) . . . . ?
C24 C25 C26 C21 1.2(3) . . . . ?
C22 C21 C26 C25 -2.2(3) . . . . ?
P1 C21 C26 C25 175.19(16) . . . . ?
C2 C1 C51 C53A -144.6(5) . . . . ?
C2 C1 C51 C52 19.3(5) . . . . ?
C2 C1 C51 C54 144.0(4) . . . . ?
C2 C1 C51 C52A -20.9(5) . . . . ?
C2 C1 C51 C54A 96.3(5) . . . . ?
C2 C1 C51 C53 -100.5(4) . . . . ?
C31 B1 C41 C42 -170.61(16) . . . . ?
C3 B1 C41 C42 48.0(2) . . . . ?
P1 B1 C41 C42 -43.9(2) . . . . ?
C31 B1 C41 C46 21.2(2) . . . . ?
C3 B1 C41 C46 -120.10(18) . . . . ?
P1 B1 C41 C46 147.97(15) . . . . ?
C46 C41 C42 F42 177.44(16) . . . . ?
B1 C41 C42 F42 8.1(3) . . . . ?
C46 C41 C42 C43 -0.1(3) . . . . ?
B1 C41 C42 C43 -169.38(18) . . . . ?
F42 C42 C43 F43 2.1(3) . . . . ?
C41 C42 C43 F43 179.65(17) . . . . ?
F42 C42 C43 C44 -176.97(18) . . . . ?
C41 C42 C43 C44 0.6(3) . . . . ?
F43 C43 C44 F44 -0.5(3) . . . . ?
C42 C43 C44 F44 178.50(19) . . . . ?
F43 C43 C44 C45 -179.8(2) . . . . ?
C42 C43 C44 C45 -0.7(3) . . . . ?
F44 C44 C45 F45 -0.1(3) . . . . ?
C43 C44 C45 F45 179.10(19) . . . . ?
F44 C44 C45 C46 -178.9(2) . . . . ?
C43 C44 C45 C46 0.3(3) . . . . ?
F45 C45 C46 F46 -2.1(3) . . . . ?
C44 C45 C46 F46 176.73(19) . . . . ?
F45 C45 C46 C41 -178.52(18) . . . . ?
C44 C45 C46 C41 0.3(3) . . . . ?
C42 C41 C46 F46 -176.66(16) . . . . ?
B1 C41 C46 F46 -7.5(3) . . . . ?
C42 C41 C46 C45 -0.4(3) . . . . ?
B1 C41 C46 C45 168.77(18) . . . . ?
C41 B1 C31 C36 67.9(2) . . . . ?
C3 B1 C31 C36 -152.13(16) . . . . ?
P1 B1 C31 C36 -66.39(18) . . . . ?
C41 B1 C31 C32 -119.12(19) . . . . ?
C3 B1 C31 C32 20.8(2) . . . . ?
P1 B1 C31 C32 106.58(17) . . . . ?
C36 C31 C32 F32 178.51(16) . . . . ?
B1 C31 C32 F32 5.2(3) . . . . ?
C36 C31 C32 C33 0.3(3) . . . . ?
B1 C31 C32 C33 -173.06(18) . . . . ?
F32 C32 C33 F33 0.5(3) . . . . ?
C31 C32 C33 F33 178.77(18) . . . . ?
F32 C32 C33 C34 -178.45(18) . . . . ?
C31 C32 C33 C34 -0.1(3) . . . . ?
F33 C33 C34 F34 0.4(3) . . . . ?
C32 C33 C34 F34 179.31(19) . . . . ?
F33 C33 C34 C35 -178.89(19) . . . . ?
C32 C33 C34 C35 0.0(3) . . . . ?
F34 C34 C35 F35 -0.4(3) . . . . ?
C33 C34 C35 F35 178.91(19) . . . . ?
F34 C34 C35 C36 -179.34(18) . . . . ?
C33 C34 C35 C36 -0.1(3) . . . . ?
F35 C35 C36 F36 -0.2(3) . . . . ?
C34 C35 C36 F36 178.72(17) . . . . ?
F35 C35 C36 C31 -178.73(17) . . . . ?
C34 C35 C36 C31 0.2(3) . . . . ?
C32 C31 C36 F36 -178.78(15) . . . . ?
B1 C31 C36 F36 -5.0(2) . . . . ?
C32 C31 C36 C35 -0.3(3) . . . . ?
B1 C31 C36 C35 173.50(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_theta_full        67.36
_diffrn_measured_fraction_theta_full 0.963
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.042
_database_code_depnum_ccdc_archive 'CCDC 1016759'
#######################################################################
#
#                 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_erk7173

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37.50 H23 B Cl F10 P'
_chemical_formula_weight         740.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.2576(5)
_cell_length_b                   18.1844(5)
_cell_length_c                   16.9234(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.378(2)
_cell_angle_gamma                90.00
_cell_volume                     6664.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    5662
_cell_measurement_theta_min      0.88
_cell_measurement_theta_max      68.25

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3000
_exptl_absorpt_coefficient_mu    2.224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6174
_exptl_absorpt_correction_T_max  0.8421
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24503
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.08
_diffrn_reflns_theta_max         67.40
_reflns_number_total             5865
_reflns_number_gt                5223
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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. 

 The hydrogens at C6 atom were refined freely.
;

_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)+(0.0698P)²+10.3664P] 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         5865
_refine_ls_number_parameters     465
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1402
_refine_ls_wR_factor_gt          0.1358
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.067
_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 0.17274(3) 0.63755(3) 0.28272(3) 0.03349(16) Uani 1 1 d . . .
B1 B 0.19667(12) 0.57374(14) 0.38916(16) 0.0349(5) Uani 1 1 d . . .
C4 C 0.12998(10) 0.55488(12) 0.24389(14) 0.0356(5) Uani 1 1 d . . .
C3 C 0.15026(10) 0.51758(12) 0.31908(14) 0.0348(5) Uani 1 1 d . . .
C5 C 0.08543(12) 0.53714(13) 0.15821(15) 0.0412(5) Uani 1 1 d . . .
C6 C 0.02982(15) 0.5050(2) 0.1480(2) 0.0616(8) Uani 1 1 d . . .
H6A H 0.0029(17) 0.498(2) 0.092(3) 0.081(11) Uiso 1 1 d . . .
H6B H 0.0161(18) 0.505(2) 0.191(3) 0.090(13) Uiso 1 1 d . . .
C7 C 0.10155(15) 0.55801(17) 0.08670(16) 0.0561(7) Uani 1 1 d . . .
H7A H 0.0683 0.5446 0.0345 0.084 Uiso 1 1 calc R . .
H7B H 0.1390 0.5327 0.0898 0.084 Uiso 1 1 calc R . .
H7C H 0.1082 0.6107 0.0877 0.084 Uiso 1 1 calc R . .
C2 C 0.12922(11) 0.44510(13) 0.33250(14) 0.0384(5) Uani 1 1 d . . .
H2 H 0.1005 0.4209 0.2855 0.046 Uiso 1 1 calc R . .
C1 C 0.14804(12) 0.41050(13) 0.40735(15) 0.0406(5) Uani 1 1 d . . .
H1 H 0.1795 0.4331 0.4527 0.049 Uiso 1 1 calc R . .
C11 C 0.23203(11) 0.65214(13) 0.23836(15) 0.0393(5) Uani 1 1 d . . .
C12 C 0.25217(12) 0.72281(15) 0.22875(16) 0.0465(6) Uani 1 1 d . . .
H12 H 0.2334 0.7641 0.2425 0.056 Uiso 1 1 calc R . .
C13 C 0.29969(14) 0.73205(17) 0.19902(19) 0.0591(7) Uani 1 1 d . . .
H13 H 0.3133 0.7796 0.1930 0.071 Uiso 1 1 calc R . .
C14 C 0.32715(15) 0.6718(2) 0.1782(2) 0.0655(8) Uani 1 1 d . . .
H14 H 0.3595 0.6783 0.1580 0.079 Uiso 1 1 calc R . .
C15 C 0.30715(14) 0.60167(19) 0.1869(2) 0.0626(8) Uani 1 1 d . . .
H15 H 0.3257 0.5607 0.1721 0.075 Uiso 1 1 calc R . .
C16 C 0.26001(12) 0.59175(15) 0.21720(17) 0.0491(6) Uani 1 1 d . . .
H16 H 0.2468 0.5440 0.2235 0.059 Uiso 1 1 calc R . .
C21 C 0.12843(10) 0.72124(13) 0.26316(15) 0.0375(5) Uani 1 1 d . . .
C22 C 0.07813(14) 0.73115(17) 0.18902(18) 0.0571(7) Uani 1 1 d . . .
H22 H 0.0649 0.6926 0.1495 0.069 Uiso 1 1 calc R . .
C23 C 0.04728(16) 0.79733(19) 0.1728(2) 0.0702(9) Uani 1 1 d . . .
H23 H 0.0129 0.8036 0.1223 0.084 Uiso 1 1 calc R . .
C24 C 0.06631(15) 0.85400(16) 0.2295(2) 0.0613(8) Uani 1 1 d . . .
H24 H 0.0458 0.8995 0.2173 0.074 Uiso 1 1 calc R . .
C25 C 0.11536(14) 0.84433(16) 0.3044(2) 0.0637(8) Uani 1 1 d . . .
H25 H 0.1278 0.8829 0.3440 0.076 Uiso 1 1 calc R . .
C26 C 0.14652(13) 0.77803(16) 0.32158(19) 0.0542(7) Uani 1 1 d . . .
H26 H 0.1800 0.7715 0.3730 0.065 Uiso 1 1 calc R . .
C31 C 0.27102(11) 0.56444(13) 0.41760(14) 0.0382(5) Uani 1 1 d . . .
F32 F 0.28260(7) 0.69033(8) 0.45471(11) 0.0579(4) Uani 1 1 d . . .
C32 C 0.30823(11) 0.62605(14) 0.44493(16) 0.0442(6) Uani 1 1 d . . .
F33 F 0.40401(8) 0.68856(11) 0.48645(16) 0.0855(7) Uani 1 1 d . . .
C33 C 0.37084(13) 0.62697(16) 0.4610(2) 0.0568(7) Uani 1 1 d . . .
F34 F 0.45993(8) 0.56352(12) 0.46594(18) 0.0964(7) Uani 1 1 d . . .
C34 C 0.39904(12) 0.56349(18) 0.4507(2) 0.0629(8) Uani 1 1 d . . .
F35 F 0.39180(9) 0.43882(10) 0.41266(15) 0.0824(6) Uani 1 1 d . . .
C35 C 0.36481(13) 0.50081(16) 0.4240(2) 0.0562(7) Uani 1 1 d . . .
F36 F 0.27109(7) 0.43891(8) 0.38109(11) 0.0601(4) Uani 1 1 d . . .
C36 C 0.30192(12) 0.50244(14) 0.40815(16) 0.0439(6) Uani 1 1 d . . .
C41 C 0.17199(10) 0.59925(12) 0.46320(14) 0.0357(5) Uani 1 1 d . . .
F42 F 0.07380(6) 0.63327(9) 0.36490(9) 0.0502(4) Uani 1 1 d . . .
C42 C 0.11271(11) 0.62633(13) 0.44567(14) 0.0381(5) Uani 1 1 d . . .
F43 F 0.03172(7) 0.67191(10) 0.48519(10) 0.0588(4) Uani 1 1 d . . .
C43 C 0.08946(12) 0.64639(14) 0.50689(16) 0.0435(6) Uani 1 1 d . . .
F44 F 0.10462(9) 0.66072(10) 0.65140(10) 0.0636(4) Uani 1 1 d . . .
C44 C 0.12617(13) 0.64071(14) 0.59121(16) 0.0455(6) Uani 1 1 d . . .
F45 F 0.22074(8) 0.60440(10) 0.69488(9) 0.0614(4) Uani 1 1 d . . .
C45 C 0.18470(13) 0.61321(14) 0.61243(15) 0.0442(6) Uani 1 1 d . . .
F46 F 0.26341(7) 0.56347(9) 0.57662(9) 0.0551(4) Uani 1 1 d . . .
C46 C 0.20610(11) 0.59317(13) 0.54955(15) 0.0397(5) Uani 1 1 d . . .
C51 C 0.12376(12) 0.34021(13) 0.42497(15) 0.0421(5) Uani 1 1 d . . .
C52 C 0.15909(15) 0.29694(15) 0.49273(17) 0.0537(7) Uani 1 1 d . . .
H52 H 0.1993 0.3119 0.5264 0.064 Uiso 1 1 calc R . .
C53 C 0.13562(18) 0.23141(16) 0.5115(2) 0.0656(9) Uani 1 1 d . . .
H53 H 0.1601 0.2023 0.5573 0.079 Uiso 1 1 calc R . .
C54 C 0.07715(18) 0.20932(17) 0.4635(2) 0.0659(9) Uani 1 1 d . . .
H54 H 0.0614 0.1652 0.4765 0.079 Uiso 1 1 calc R . .
C55 C 0.04141(16) 0.25146(17) 0.3965(2) 0.0642(8) Uani 1 1 d . . .
H55 H 0.0011 0.2362 0.3637 0.077 Uiso 1 1 calc R . .
C56 C 0.06438(13) 0.31644(15) 0.37671(19) 0.0524(7) Uani 1 1 d . . .
H56 H 0.0396 0.3447 0.3303 0.063 Uiso 1 1 calc R . .
C61 C 0.5000 0.5754(7) 0.2500 0.229(6) Uani 1 2 d SU . .
H61A H 0.4727 0.6076 0.2669 0.275 Uiso 0.50 1 calc PR . .
H61B H 0.5273 0.6076 0.2331 0.275 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.54550(8) 0.53140(8) 0.33918(11) 0.1282(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
P1 C4 1.790(2) . ?
P1 C21 1.800(2) . ?
P1 C11 1.814(2) . ?
P1 B1 2.042(3) . ?
B1 C41 1.625(3) . ?
B1 C31 1.626(3) . ?
B1 C3 1.637(3) . ?
C4 C3 1.365(3) . ?
C4 C5 1.478(3) . ?
C3 C2 1.452(3) . ?
C5 C6 1.372(4) . ?
C5 C7 1.442(4) . ?
C6 H6A 0.93(4) . ?
C6 H6B 0.90(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C2 C1 1.337(3) . ?
C2 H2 0.9400 . ?
C1 C51 1.471(3) . ?
C1 H1 0.9400 . ?
C11 C16 1.388(4) . ?
C11 C12 1.397(3) . ?
C12 C13 1.382(4) . ?
C12 H12 0.9400 . ?
C13 C14 1.378(5) . ?
C13 H13 0.9400 . ?
C14 C15 1.383(5) . ?
C14 H14 0.9400 . ?
C15 C16 1.382(4) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C21 C22 1.380(4) . ?
C21 C26 1.385(4) . ?
C22 C23 1.376(4) . ?
C22 H22 0.9400 . ?
C23 C24 1.368(5) . ?
C23 H23 0.9400 . ?
C24 C25 1.372(5) . ?
C24 H24 0.9400 . ?
C25 C26 1.382(4) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C31 C36 1.377(3) . ?
C31 C32 1.388(3) . ?
F32 C32 1.349(3) . ?
C32 C33 1.381(4) . ?
F33 C33 1.339(3) . ?
C33 C34 1.370(4) . ?
F34 C34 1.344(3) . ?
C34 C35 1.369(4) . ?
F35 C35 1.338(3) . ?
C35 C36 1.388(4) . ?
F36 C36 1.349(3) . ?
C41 C46 1.390(3) . ?
C41 C42 1.390(3) . ?
F42 C42 1.342(3) . ?
C42 C43 1.381(3) . ?
F43 C43 1.339(3) . ?
C43 C44 1.374(4) . ?
F44 C44 1.339(3) . ?
C44 C45 1.370(4) . ?
F45 C45 1.350(3) . ?
C45 C46 1.378(4) . ?
F46 C46 1.354(3) . ?
C51 C52 1.387(4) . ?
C51 C56 1.392(4) . ?
C52 C53 1.395(4) . ?
C52 H52 0.9400 . ?
C53 C54 1.365(5) . ?
C53 H53 0.9400 . ?
C54 C55 1.370(5) . ?
C54 H54 0.9400 . ?
C55 C56 1.387(4) . ?
C55 H55 0.9400 . ?
C56 H56 0.9400 . ?
C61 Cl1 1.695(6) 2_655 ?
C61 Cl1 1.695(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?

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
C4 P1 C21 116.00(11) . . ?
C4 P1 C11 112.05(11) . . ?
C21 P1 C11 105.73(11) . . ?
C4 P1 B1 77.46(10) . . ?
C21 P1 B1 126.61(11) . . ?
C11 P1 B1 116.38(11) . . ?
C41 B1 C31 115.98(19) . . ?
C41 B1 C3 114.32(19) . . ?
C31 B1 C3 119.9(2) . . ?
C41 B1 P1 117.31(16) . . ?
C31 B1 P1 103.81(15) . . ?
C3 B1 P1 79.61(13) . . ?
C3 C4 C5 133.3(2) . . ?
C3 C4 P1 96.79(16) . . ?
C5 C4 P1 129.82(17) . . ?
C4 C3 C2 125.1(2) . . ?
C4 C3 B1 106.13(19) . . ?
C2 C3 B1 128.6(2) . . ?
C6 C5 C7 121.9(2) . . ?
C6 C5 C4 120.5(2) . . ?
C7 C5 C4 117.5(2) . . ?
C5 C6 H6A 116(2) . . ?
C5 C6 H6B 119(3) . . ?
H6A C6 H6B 121(3) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C2 C3 124.2(2) . . ?
C1 C2 H2 117.9 . . ?
C3 C2 H2 117.9 . . ?
C2 C1 C51 125.7(2) . . ?
C2 C1 H1 117.1 . . ?
C51 C1 H1 117.1 . . ?
C16 C11 C12 119.3(2) . . ?
C16 C11 P1 119.32(19) . . ?
C12 C11 P1 121.35(19) . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.2(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C15 120.1(3) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C11 120.2(3) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C22 C21 C26 119.2(2) . . ?
C22 C21 P1 121.09(19) . . ?
C26 C21 P1 119.65(19) . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 119.9(3) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.0(3) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C36 C31 C32 114.3(2) . . ?
C36 C31 B1 126.5(2) . . ?
C32 C31 B1 118.8(2) . . ?
F32 C32 C33 116.5(2) . . ?
F32 C32 C31 119.4(2) . . ?
C33 C32 C31 124.1(2) . . ?
F33 C33 C34 120.0(2) . . ?
F33 C33 C32 121.1(3) . . ?
C34 C33 C32 119.0(3) . . ?
F34 C34 C35 120.6(3) . . ?
F34 C34 C33 119.7(3) . . ?
C35 C34 C33 119.7(2) . . ?
F35 C35 C34 120.1(3) . . ?
F35 C35 C36 120.4(3) . . ?
C34 C35 C36 119.4(2) . . ?
F36 C36 C31 120.4(2) . . ?
F36 C36 C35 116.1(2) . . ?
C31 C36 C35 123.6(2) . . ?
C46 C41 C42 113.2(2) . . ?
C46 C41 B1 124.2(2) . . ?
C42 C41 B1 122.6(2) . . ?
F42 C42 C43 115.9(2) . . ?
F42 C42 C41 119.9(2) . . ?
C43 C42 C41 124.2(2) . . ?
F43 C43 C44 119.5(2) . . ?
F43 C43 C42 120.9(2) . . ?
C44 C43 C42 119.6(2) . . ?
F44 C44 C45 120.8(2) . . ?
F44 C44 C43 120.4(2) . . ?
C45 C44 C43 118.8(2) . . ?
F45 C45 C44 119.9(2) . . ?
F45 C45 C46 120.2(2) . . ?
C44 C45 C46 119.9(2) . . ?
F46 C46 C45 115.6(2) . . ?
F46 C46 C41 120.1(2) . . ?
C45 C46 C41 124.2(2) . . ?
C52 C51 C56 118.1(2) . . ?
C52 C51 C1 120.3(2) . . ?
C56 C51 C1 121.5(2) . . ?
C51 C52 C53 120.7(3) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
C54 C53 C52 120.3(3) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C53 C54 C55 120.0(3) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 120.4(3) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 120.6(3) . . ?
C55 C56 H56 119.7 . . ?
C51 C56 H56 119.7 . . ?
Cl1 C61 Cl1 123.7(7) 2_655 . ?
Cl1 C61 H61A 106.4 2_655 . ?
Cl1 C61 H61A 106.4 . . ?
Cl1 C61 H61B 106.4 2_655 . ?
Cl1 C61 H61B 106.4 . . ?
H61A C61 H61B 106.5 . . ?

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
C4 P1 B1 C41 -111.46(19) . . . . ?
C21 P1 B1 C41 1.8(2) . . . . ?
C11 P1 B1 C41 139.94(17) . . . . ?
C4 P1 B1 C31 119.15(17) . . . . ?
C21 P1 B1 C31 -127.64(16) . . . . ?
C11 P1 B1 C31 10.55(19) . . . . ?
C4 P1 B1 C3 0.66(13) . . . . ?
C21 P1 B1 C3 113.87(15) . . . . ?
C11 P1 B1 C3 -107.94(14) . . . . ?
C21 P1 C4 C3 -125.61(15) . . . . ?
C11 P1 C4 C3 112.87(16) . . . . ?
B1 P1 C4 C3 -0.78(15) . . . . ?
C21 P1 C4 C5 51.9(2) . . . . ?
C11 P1 C4 C5 -69.6(2) . . . . ?
B1 P1 C4 C5 176.7(2) . . . . ?
C5 C4 C3 C2 -1.2(4) . . . . ?
P1 C4 C3 C2 176.1(2) . . . . ?
C5 C4 C3 B1 -176.4(2) . . . . ?
P1 C4 C3 B1 0.99(19) . . . . ?
C41 B1 C3 C4 114.5(2) . . . . ?
C31 B1 C3 C4 -100.9(2) . . . . ?
P1 B1 C3 C4 -0.87(17) . . . . ?
C41 B1 C3 C2 -60.4(3) . . . . ?
C31 B1 C3 C2 84.2(3) . . . . ?
P1 B1 C3 C2 -175.8(2) . . . . ?
C3 C4 C5 C6 43.6(4) . . . . ?
P1 C4 C5 C6 -133.0(3) . . . . ?
C3 C4 C5 C7 -139.2(3) . . . . ?
P1 C4 C5 C7 44.2(3) . . . . ?
C4 C3 C2 C1 -177.6(2) . . . . ?
B1 C3 C2 C1 -3.5(4) . . . . ?
C3 C2 C1 C51 174.2(2) . . . . ?
C4 P1 C11 C16 -31.0(2) . . . . ?
C21 P1 C11 C16 -158.3(2) . . . . ?
B1 P1 C11 C16 55.5(2) . . . . ?
C4 P1 C11 C12 152.1(2) . . . . ?
C21 P1 C11 C12 24.8(2) . . . . ?
B1 P1 C11 C12 -121.4(2) . . . . ?
C16 C11 C12 C13 -0.4(4) . . . . ?
P1 C11 C12 C13 176.5(2) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
C12 C13 C14 C15 0.1(5) . . . . ?
C13 C14 C15 C16 -0.6(5) . . . . ?
C14 C15 C16 C11 0.6(5) . . . . ?
C12 C11 C16 C15 -0.1(4) . . . . ?
P1 C11 C16 C15 -177.1(2) . . . . ?
C4 P1 C21 C22 -35.9(3) . . . . ?
C11 P1 C21 C22 89.0(2) . . . . ?
B1 P1 C21 C22 -129.4(2) . . . . ?
C4 P1 C21 C26 147.0(2) . . . . ?
C11 P1 C21 C26 -88.2(2) . . . . ?
B1 P1 C21 C26 53.5(3) . . . . ?
C26 C21 C22 C23 1.4(4) . . . . ?
P1 C21 C22 C23 -175.8(3) . . . . ?
C21 C22 C23 C24 0.4(5) . . . . ?
C22 C23 C24 C25 -1.9(6) . . . . ?
C23 C24 C25 C26 1.6(5) . . . . ?
C24 C25 C26 C21 0.2(5) . . . . ?
C22 C21 C26 C25 -1.7(4) . . . . ?
P1 C21 C26 C25 175.5(2) . . . . ?
C41 B1 C31 C36 124.5(3) . . . . ?
C3 B1 C31 C36 -19.5(3) . . . . ?
P1 B1 C31 C36 -105.4(2) . . . . ?
C41 B1 C31 C32 -64.0(3) . . . . ?
C3 B1 C31 C32 152.0(2) . . . . ?
P1 B1 C31 C32 66.2(2) . . . . ?
C36 C31 C32 F32 178.7(2) . . . . ?
B1 C31 C32 F32 6.1(3) . . . . ?
C36 C31 C32 C33 0.6(4) . . . . ?
B1 C31 C32 C33 -172.0(3) . . . . ?
F32 C32 C33 F33 1.2(4) . . . . ?
C31 C32 C33 F33 179.3(3) . . . . ?
F32 C32 C33 C34 -178.9(3) . . . . ?
C31 C32 C33 C34 -0.8(5) . . . . ?
F33 C33 C34 F34 -0.2(5) . . . . ?
C32 C33 C34 F34 179.9(3) . . . . ?
F33 C33 C34 C35 -179.5(3) . . . . ?
C32 C33 C34 C35 0.6(5) . . . . ?
F34 C34 C35 F35 -0.1(5) . . . . ?
C33 C34 C35 F35 179.1(3) . . . . ?
F34 C34 C35 C36 -179.5(3) . . . . ?
C33 C34 C35 C36 -0.3(5) . . . . ?
C32 C31 C36 F36 -179.3(2) . . . . ?
B1 C31 C36 F36 -7.4(4) . . . . ?
C32 C31 C36 C35 -0.2(4) . . . . ?
B1 C31 C36 C35 171.7(2) . . . . ?
F35 C35 C36 F36 -0.2(4) . . . . ?
C34 C35 C36 F36 179.2(3) . . . . ?
F35 C35 C36 C31 -179.3(3) . . . . ?
C34 C35 C36 C31 0.1(4) . . . . ?
C31 B1 C41 C46 -19.0(3) . . . . ?
C3 B1 C41 C46 127.0(2) . . . . ?
P1 B1 C41 C46 -142.4(2) . . . . ?
C31 B1 C41 C42 164.2(2) . . . . ?
C3 B1 C41 C42 -49.8(3) . . . . ?
P1 B1 C41 C42 40.8(3) . . . . ?
C46 C41 C42 F42 -178.2(2) . . . . ?
B1 C41 C42 F42 -1.1(3) . . . . ?
C46 C41 C42 C43 0.8(3) . . . . ?
B1 C41 C42 C43 177.9(2) . . . . ?
F42 C42 C43 F43 -0.8(3) . . . . ?
C41 C42 C43 F43 -179.8(2) . . . . ?
F42 C42 C43 C44 179.7(2) . . . . ?
C41 C42 C43 C44 0.7(4) . . . . ?
F43 C43 C44 F44 -0.2(4) . . . . ?
C42 C43 C44 F44 179.2(2) . . . . ?
F43 C43 C44 C45 178.8(2) . . . . ?
C42 C43 C44 C45 -1.8(4) . . . . ?
F44 C44 C45 F45 1.6(4) . . . . ?
C43 C44 C45 F45 -177.4(2) . . . . ?
F44 C44 C45 C46 -179.8(2) . . . . ?
C43 C44 C45 C46 1.2(4) . . . . ?
F45 C45 C46 F46 1.5(3) . . . . ?
C44 C45 C46 F46 -177.1(2) . . . . ?
F45 C45 C46 C41 179.0(2) . . . . ?
C44 C45 C46 C41 0.4(4) . . . . ?
C42 C41 C46 F46 176.0(2) . . . . ?
B1 C41 C46 F46 -1.0(3) . . . . ?
C42 C41 C46 C45 -1.4(3) . . . . ?
B1 C41 C46 C45 -178.4(2) . . . . ?
C2 C1 C51 C52 157.3(3) . . . . ?
C2 C1 C51 C56 -25.1(4) . . . . ?
C56 C51 C52 C53 0.2(4) . . . . ?
C1 C51 C52 C53 177.9(3) . . . . ?
C51 C52 C53 C54 -0.5(5) . . . . ?
C52 C53 C54 C55 0.3(5) . . . . ?
C53 C54 C55 C56 0.3(5) . . . . ?
C54 C55 C56 C51 -0.6(5) . . . . ?
C52 C51 C56 C55 0.3(4) . . . . ?
C1 C51 C56 C55 -177.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        67.40
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.056
_database_code_depnum_ccdc_archive 'CCDC 1016760'
#######################################################################
#
#                 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_erk7409

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H38 B F10 P'
_chemical_formula_weight         762.49

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'
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                   22.3123(3)
_cell_length_b                   15.8067(2)
_cell_length_c                   23.2517(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.5540(10)
_cell_angle_gamma                90.00
_cell_volume                     7860.6(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    18369
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3152
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9743
_exptl_absorpt_correction_T_max  0.9899
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            58267
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         4.15
_diffrn_reflns_theta_max         26.37
_reflns_number_total             15885
_reflns_number_gt                9981
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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. 

 A half disordered pentane molecule was found in the asymmetrical unit and
 could not be satisfactorily refined. The program SQUEEZE (A. L. Spek J. 
 Appl. Cryst., 2003, 36, 7-13) was therefore used to remove mathematically
 the effect of the solvent.
 The quoted formula and derived parameters are not included the squeezed
 solvent molecule. 
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 21 1 ' '
2 0.500 0.000 0.500 175 13 ' '
3 0.515 0.077 0.135 28 1 ' '
4 0.439 0.155 0.055 7 0 ' '
5 0.000 0.500 0.000 174 13 ' '
6 0.944 0.351 0.562 8 0 ' '
7 0.018 0.426 0.638 27 1 ' '
8 0.500 0.500 0.000 21 1 ' '
9 0.985 0.577 0.365 28 1 ' '
10 0.061 0.655 0.445 8 0 ' '
11 0.556 0.851 0.937 9 0 ' '
12 0.481 0.926 0.862 26 1 ' '

_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)+(0.0565P)²+9.0243P] 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         15885
_refine_ls_number_parameters     975
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0734
_refine_ls_wR_factor_ref         0.1822
_refine_ls_wR_factor_gt          0.1616
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
P1A P 0.17097(4) 0.11263(5) 0.84829(4) 0.0417(2) Uani 1 1 d . . .
B1A B 0.15972(16) -0.0009(2) 0.89254(17) 0.0396(8) Uani 1 1 d . . .
C4A C 0.13481(14) 0.0398(2) 0.78886(15) 0.0404(7) Uani 1 1 d . . .
C3A C 0.14112(14) -0.0309(2) 0.82292(15) 0.0403(7) Uani 1 1 d . . .
C2A C 0.12146(14) -0.1150(2) 0.80021(15) 0.0421(8) Uani 1 1 d . . .
H2A H 0.1008 -0.1207 0.7591 0.050 Uiso 1 1 calc R . .
C1A C 0.13075(14) -0.1844(2) 0.83368(16) 0.0447(8) Uani 1 1 d . . .
H1A H 0.1533 -0.1769 0.8742 0.054 Uiso 1 1 calc R . .
C5A C 0.09992(16) 0.0512(2) 0.72414(15) 0.0476(8) Uani 1 1 d . . .
C6A C 0.1148(2) 0.0095(3) 0.68055(18) 0.0665(11) Uani 1 1 d . . .
H601 H 0.0893 0.0141 0.6408 0.080 Uiso 1 1 calc R . .
H602 H 0.1508 -0.0246 0.6894 0.080 Uiso 1 1 calc R . .
C7A C 0.04337(17) 0.1058(3) 0.71192(17) 0.0572(10) Uani 1 1 d . . .
H701 H 0.0204 0.1020 0.6698 0.086 Uiso 1 1 calc R . .
H702 H 0.0559 0.1640 0.7219 0.086 Uiso 1 1 calc R . .
H703 H 0.0170 0.0869 0.7361 0.086 Uiso 1 1 calc R . .
C51A C 0.11003(17) -0.2735(2) 0.81559(18) 0.0546(9) Uani 1 1 d . . .
C52A C 0.0664(2) -0.2779(3) 0.7524(2) 0.0937(18) Uani 1 1 d . . .
H52A H 0.0309 -0.2408 0.7491 0.140 Uiso 1 1 calc R . .
H52B H 0.0518 -0.3355 0.7435 0.140 Uiso 1 1 calc R . .
H52C H 0.0886 -0.2601 0.7241 0.140 Uiso 1 1 calc R . .
C53A C 0.1678(2) -0.3277(3) 0.8186(2) 0.0732(12) Uani 1 1 d . . .
H53A H 0.1879 -0.3074 0.7894 0.110 Uiso 1 1 calc R . .
H53B H 0.1552 -0.3862 0.8098 0.110 Uiso 1 1 calc R . .
H53C H 0.1968 -0.3240 0.8585 0.110 Uiso 1 1 calc R . .
C54A C 0.0781(3) -0.3067(3) 0.8611(3) 0.1020(18) Uani 1 1 d . . .
H54A H 0.1064 -0.3013 0.9013 0.153 Uiso 1 1 calc R . .
H54B H 0.0672 -0.3658 0.8529 0.153 Uiso 1 1 calc R . .
H54C H 0.0405 -0.2742 0.8582 0.153 Uiso 1 1 calc R . .
C21A C 0.25604(15) 0.1250(2) 0.86077(17) 0.0487(8) Uani 1 1 d . . .
C22A C 0.29097(16) 0.0835(2) 0.82742(19) 0.0561(10) Uani 1 1 d . . .
C23A C 0.35625(18) 0.0885(3) 0.8485(2) 0.0707(12) Uani 1 1 d . . .
H23A H 0.3798 0.0611 0.8264 0.085 Uiso 1 1 calc R . .
C24A C 0.38756(19) 0.1307(3) 0.8990(3) 0.0782(14) Uani 1 1 d . . .
C25A C 0.3524(2) 0.1721(3) 0.9308(2) 0.0756(13) Uani 1 1 d . . .
H25A H 0.3732 0.2027 0.9654 0.091 Uiso 1 1 calc R . .
C26A C 0.28719(17) 0.1700(2) 0.91320(19) 0.0575(10) Uani 1 1 d . . .
C27A C 0.26405(18) 0.0347(3) 0.77048(19) 0.0624(11) Uani 1 1 d . . .
H27A H 0.2973 0.0193 0.7532 0.094 Uiso 1 1 calc R . .
H27B H 0.2336 0.0695 0.7422 0.094 Uiso 1 1 calc R . .
H27C H 0.2439 -0.0161 0.7792 0.094 Uiso 1 1 calc R . .
C28A C 0.4588(2) 0.1322(5) 0.9202(3) 0.124(2) Uani 1 1 d . . .
H28A H 0.4731 0.1140 0.9617 0.187 Uiso 1 1 calc R . .
H28B H 0.4735 0.1893 0.9168 0.187 Uiso 1 1 calc R . .
H28C H 0.4752 0.0944 0.8955 0.187 Uiso 1 1 calc R . .
C29A C 0.25349(19) 0.2164(3) 0.95150(19) 0.0691(12) Uani 1 1 d . . .
H29A H 0.2832 0.2327 0.9891 0.104 Uiso 1 1 calc R . .
H29B H 0.2220 0.1796 0.9595 0.104 Uiso 1 1 calc R . .
H29C H 0.2336 0.2666 0.9305 0.104 Uiso 1 1 calc R . .
C11A C 0.13588(15) 0.2185(2) 0.83640(16) 0.0469(8) Uani 1 1 d . . .
C12A C 0.14256(16) 0.2664(2) 0.78703(18) 0.0543(9) Uani 1 1 d . . .
C13A C 0.10860(18) 0.3406(2) 0.7719(2) 0.0633(11) Uani 1 1 d . . .
H13A H 0.1126 0.3718 0.7388 0.076 Uiso 1 1 calc R . .
C14A C 0.06919(18) 0.3703(2) 0.8035(2) 0.0656(11) Uani 1 1 d . . .
C15A C 0.06640(18) 0.3254(3) 0.8536(2) 0.0644(11) Uani 1 1 d . . .
H15A H 0.0412 0.3462 0.8766 0.077 Uiso 1 1 calc R . .
C16A C 0.09942(16) 0.2503(2) 0.87143(18) 0.0532(9) Uani 1 1 d . . .
C17A C 0.1854(2) 0.2410(3) 0.74974(19) 0.0671(11) Uani 1 1 d . . .
H17A H 0.1813 0.2813 0.7174 0.101 Uiso 1 1 calc R . .
H17B H 0.1741 0.1850 0.7331 0.101 Uiso 1 1 calc R . .
H17C H 0.2284 0.2404 0.7749 0.101 Uiso 1 1 calc R . .
C18A C 0.0321(2) 0.4507(3) 0.7850(3) 0.0943(17) Uani 1 1 d . . .
H18A H -0.0117 0.4368 0.7674 0.141 Uiso 1 1 calc R . .
H18B H 0.0477 0.4807 0.7559 0.141 Uiso 1 1 calc R . .
H18C H 0.0364 0.4863 0.8200 0.141 Uiso 1 1 calc R . .
C19A C 0.09458(19) 0.2116(3) 0.92910(19) 0.0642(11) Uani 1 1 d . . .
H19A H 0.1165 0.2470 0.9626 0.096 Uiso 1 1 calc R . .
H19B H 0.1132 0.1557 0.9338 0.096 Uiso 1 1 calc R . .
H19C H 0.0509 0.2072 0.9281 0.096 Uiso 1 1 calc R . .
C41A C 0.09849(14) -0.0159(2) 0.91566(14) 0.0381(7) Uani 1 1 d . . .
F42A F 0.14789(9) -0.12257(13) 0.98496(9) 0.0559(5) Uani 1 1 d . . .
C42A C 0.09591(15) -0.0784(2) 0.95663(15) 0.0436(8) Uani 1 1 d . . .
F43A F 0.04400(10) -0.16373(15) 1.01078(10) 0.0682(6) Uani 1 1 d . . .
C43A C 0.04229(16) -0.1022(2) 0.97071(16) 0.0483(8) Uani 1 1 d . . .
F44A F -0.06573(9) -0.08480(16) 0.95639(11) 0.0700(6) Uani 1 1 d . . .
C44A C -0.01307(15) -0.0627(3) 0.94316(16) 0.0498(9) Uani 1 1 d . . .
F45A F -0.06720(9) 0.04086(15) 0.87533(10) 0.0644(6) Uani 1 1 d . . .
C45A C -0.01351(15) 0.0004(2) 0.90332(16) 0.0470(8) Uani 1 1 d . . .
F46A F 0.03527(8) 0.08123(12) 0.84663(8) 0.0493(5) Uani 1 1 d . . .
C46A C 0.04077(15) 0.0214(2) 0.88936(14) 0.0412(7) Uani 1 1 d . . .
C31A C 0.22701(14) -0.0201(2) 0.94094(16) 0.0436(8) Uani 1 1 d . . .
F32A F 0.26906(9) -0.09627(14) 0.87423(11) 0.0621(6) Uani 1 1 d . . .
C32A C 0.27675(15) -0.0572(2) 0.92793(18) 0.0526(9) Uani 1 1 d . . .
F33A F 0.38419(10) -0.09288(18) 0.94872(15) 0.0937(9) Uani 1 1 d . . .
C33A C 0.33696(17) -0.0583(3) 0.9665(2) 0.0655(12) Uani 1 1 d . . .
F34A F 0.40668(11) -0.0204(2) 1.05913(14) 0.1089(11) Uani 1 1 d . . .
C34A C 0.34793(19) -0.0214(3) 1.0211(2) 0.0739(13) Uani 1 1 d . . .
F35A F 0.31136(12) 0.05447(18) 1.09115(11) 0.0881(8) Uani 1 1 d . . .
C35A C 0.30008(19) 0.0155(3) 1.03786(19) 0.0639(11) Uani 1 1 d . . .
F36A F 0.19653(10) 0.05510(14) 1.01648(9) 0.0615(6) Uani 1 1 d . . .
C36A C 0.24140(17) 0.0156(2) 0.99802(17) 0.0529(9) Uani 1 1 d . . .
P1B P -0.18319(4) -0.14437(5) 0.61524(4) 0.0392(2) Uani 1 1 d . . .
B1B B -0.21352(17) -0.0189(2) 0.60160(18) 0.0422(9) Uani 1 1 d . . .
C4B C -0.13840(14) -0.0898(2) 0.68174(14) 0.0394(7) Uani 1 1 d . . .
C3B C -0.15546(14) -0.0099(2) 0.66242(15) 0.0415(7) Uani 1 1 d . . .
C2B C -0.13405(15) 0.0679(2) 0.69546(16) 0.0438(8) Uani 1 1 d . . .
H2B H -0.1075 0.0640 0.7348 0.053 Uiso 1 1 calc R . .
C1B C -0.15046(16) 0.1441(2) 0.67230(16) 0.0479(8) Uani 1 1 d . . .
H1B H -0.1751 0.1445 0.6321 0.058 Uiso 1 1 calc R . .
C5B C -0.10098(15) -0.1186(2) 0.74244(15) 0.0444(8) Uani 1 1 d . . .
C6B C -0.04270(17) -0.0931(3) 0.76690(17) 0.0585(10) Uani 1 1 d . . .
H611 H -0.0238 -0.0557 0.7459 0.070 Uiso 1 1 calc R . .
H612 H -0.0203 -0.1123 0.8052 0.070 Uiso 1 1 calc R . .
C7B C -0.13363(18) -0.1742(3) 0.77633(17) 0.0586(10) Uani 1 1 d . . .
H711 H -0.1048 -0.1894 0.8147 0.088 Uiso 1 1 calc R . .
H712 H -0.1483 -0.2251 0.7533 0.088 Uiso 1 1 calc R . .
H713 H -0.1690 -0.1441 0.7829 0.088 Uiso 1 1 calc R . .
C51B C -0.13562(17) 0.2297(2) 0.70072(18) 0.0551(9) Uani 1 1 d . . .
C52B C -0.0950(2) 0.2243(3) 0.76581(18) 0.0685(12) Uani 1 1 d . . .
H52D H -0.1159 0.1896 0.7887 0.103 Uiso 1 1 calc R . .
H52E H -0.0885 0.2807 0.7830 0.103 Uiso 1 1 calc R . .
H52F H -0.0550 0.1992 0.7671 0.103 Uiso 1 1 calc R . .
C53B C -0.1017(2) 0.2808(3) 0.6642(2) 0.0871(15) Uani 1 1 d . . .
H53D H -0.0614 0.2552 0.6674 0.131 Uiso 1 1 calc R . .
H53E H -0.0957 0.3383 0.6793 0.131 Uiso 1 1 calc R . .
H53F H -0.1265 0.2815 0.6224 0.131 Uiso 1 1 calc R . .
C54B C -0.1984(2) 0.2710(3) 0.6982(3) 0.0914(17) Uani 1 1 d . . .
H54D H -0.2235 0.2756 0.6568 0.137 Uiso 1 1 calc R . .
H54E H -0.1912 0.3269 0.7160 0.137 Uiso 1 1 calc R . .
H54F H -0.2202 0.2365 0.7203 0.137 Uiso 1 1 calc R . .
C21B C -0.13925(15) -0.1671(2) 0.56106(15) 0.0429(8) Uani 1 1 d . . .
C22B C -0.07572(16) -0.1484(2) 0.56907(16) 0.0470(8) Uani 1 1 d . . .
C23B C -0.04979(18) -0.1655(3) 0.52263(19) 0.0607(10) Uani 1 1 d . . .
H23B H -0.0074 -0.1526 0.5282 0.073 Uiso 1 1 calc R . .
C24B C -0.0837(2) -0.2009(3) 0.46801(18) 0.0667(11) Uani 1 1 d . . .
C25B C -0.1459(2) -0.2167(3) 0.46071(17) 0.0588(10) Uani 1 1 d . . .
H25B H -0.1701 -0.2389 0.4239 0.071 Uiso 1 1 calc R . .
C26B C -0.17451(16) -0.2013(2) 0.50523(16) 0.0496(9) Uani 1 1 d . . .
C27B C -0.03158(16) -0.1133(3) 0.62555(17) 0.0575(10) Uani 1 1 d . . .
H27D H 0.0105 -0.1121 0.6215 0.086 Uiso 1 1 calc R . .
H27E H -0.0325 -0.1488 0.6593 0.086 Uiso 1 1 calc R . .
H27F H -0.0443 -0.0563 0.6322 0.086 Uiso 1 1 calc R . .
C28B C -0.0523(3) -0.2234(4) 0.4201(2) 0.106(2) Uani 1 1 d . . .
H28D H -0.0461 -0.2841 0.4199 0.160 Uiso 1 1 calc R . .
H28E H -0.0122 -0.1950 0.4287 0.160 Uiso 1 1 calc R . .
H28F H -0.0786 -0.2055 0.3812 0.160 Uiso 1 1 calc R . .
C29B C -0.24287(17) -0.2236(3) 0.49151(17) 0.0597(10) Uani 1 1 d . . .
H29D H -0.2598 -0.2343 0.4489 0.090 Uiso 1 1 calc R . .
H29E H -0.2653 -0.1770 0.5030 0.090 Uiso 1 1 calc R . .
H29F H -0.2475 -0.2739 0.5138 0.090 Uiso 1 1 calc R . .
C11B C -0.21488(14) -0.2464(2) 0.62937(14) 0.0396(7) Uani 1 1 d . . .
C12B C -0.17266(14) -0.3128(2) 0.65283(14) 0.0392(7) Uani 1 1 d . . .
C13B C -0.19562(15) -0.3896(2) 0.66612(15) 0.0444(8) Uani 1 1 d . . .
H13B H -0.1671 -0.4331 0.6825 0.053 Uiso 1 1 calc R . .
C14B C -0.25902(15) -0.4049(2) 0.65626(16) 0.0467(8) Uani 1 1 d . . .
C15B C -0.29954(15) -0.3403(2) 0.63118(16) 0.0451(8) Uani 1 1 d . . .
H15B H -0.3427 -0.3501 0.6230 0.054 Uiso 1 1 calc R . .
C16B C -0.27966(14) -0.2616(2) 0.61742(15) 0.0417(8) Uani 1 1 d . . .
C17B C -0.10246(14) -0.3059(2) 0.66374(17) 0.0498(9) Uani 1 1 d . . .
H17D H -0.0819 -0.3522 0.6891 0.075 Uiso 1 1 calc R . .
H17E H -0.0879 -0.2525 0.6834 0.075 Uiso 1 1 calc R . .
H17F H -0.0927 -0.3085 0.6257 0.075 Uiso 1 1 calc R . .
C18B C -0.28236(17) -0.4888(2) 0.67201(19) 0.0587(10) Uani 1 1 d . . .
H18D H -0.2473 -0.5271 0.6866 0.088 Uiso 1 1 calc R . .
H18E H -0.3116 -0.5128 0.6366 0.088 Uiso 1 1 calc R . .
H18F H -0.3032 -0.4805 0.7030 0.088 Uiso 1 1 calc R . .
C19B C -0.33054(15) -0.2000(2) 0.58722(17) 0.0530(9) Uani 1 1 d . . .
H19D H -0.3563 -0.2245 0.5502 0.079 Uiso 1 1 calc R . .
H19E H -0.3118 -0.1480 0.5785 0.079 Uiso 1 1 calc R . .
H19F H -0.3562 -0.1880 0.6136 0.079 Uiso 1 1 calc R . .
C41B C -0.27580(14) 0.0131(2) 0.61959(15) 0.0447(8) Uani 1 1 d . . .
F42B F -0.27094(9) -0.09784(12) 0.68993(9) 0.0511(5) Uani 1 1 d . . .
C42B C -0.29770(15) -0.0249(2) 0.66377(16) 0.0455(8) Uani 1 1 d . . .
F43B F -0.36579(9) -0.03729(14) 0.72460(10) 0.0627(6) Uani 1 1 d . . .
C43B C -0.34548(15) 0.0058(2) 0.68384(17) 0.0505(9) Uani 1 1 d . . .
F44B F -0.41983(10) 0.11259(16) 0.68158(11) 0.0742(7) Uani 1 1 d . . .
C44B C -0.37306(16) 0.0813(3) 0.66160(18) 0.0548(10) Uani 1 1 d . . .
F45B F -0.37780(10) 0.19851(14) 0.59865(11) 0.0719(7) Uani 1 1 d . . .
C45B C -0.35234(17) 0.1239(2) 0.61981(18) 0.0540(9) Uani 1 1 d . . .
F46B F -0.28858(10) 0.13617(13) 0.55820(10) 0.0599(6) Uani 1 1 d . . .
C46B C -0.30588(16) 0.0892(2) 0.59931(16) 0.0476(8) Uani 1 1 d . . .
C31B C -0.21093(16) 0.0112(2) 0.53617(15) 0.0461(8) Uani 1 1 d . . .
F32B F -0.10562(10) 0.05825(15) 0.56741(10) 0.0670(6) Uani 1 1 d . . .
C32B C -0.16011(17) 0.0470(2) 0.52275(18) 0.0547(9) Uani 1 1 d . . .
F33B F -0.10867(13) 0.1102(2) 0.45777(13) 0.0949(9) Uani 1 1 d . . .
C33B C -0.1598(2) 0.0746(3) 0.4672(2) 0.0644(11) Uani 1 1 d . . .
F34B F -0.21491(15) 0.0981(2) 0.36550(12) 0.0986(10) Uani 1 1 d . . .
C34B C -0.2131(2) 0.0675(3) 0.42005(18) 0.0668(12) Uani 1 1 d . . .
F35B F -0.31762(12) 0.02222(18) 0.38383(10) 0.0850(8) Uani 1 1 d . . .
C35B C -0.2646(2) 0.0301(2) 0.42978(17) 0.0589(10) Uani 1 1 d . . .
F36B F -0.31584(10) -0.03108(15) 0.49251(10) 0.0667(6) Uani 1 1 d . . .
C36B C -0.26265(17) 0.0028(2) 0.48609(17) 0.0518(9) 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
P1A C4A 1.802(3) . ?
P1A C11A 1.834(3) . ?
P1A C21A 1.847(3) . ?
P1A B1A 2.118(4) . ?
B1A C41A 1.622(5) . ?
B1A C3A 1.623(5) . ?
B1A C31A 1.628(5) . ?
C4A C3A 1.354(5) . ?
C4A C5A 1.495(5) . ?
C3A C2A 1.452(4) . ?
C2A C1A 1.326(5) . ?
C2A H2A 0.9400 . ?
C1A C51A 1.505(5) . ?
C1A H1A 0.9400 . ?
C5A C6A 1.328(5) . ?
C5A C7A 1.487(5) . ?
C6A H601 0.9400 . ?
C6A H602 0.9400 . ?
C7A H701 0.9700 . ?
C7A H702 0.9700 . ?
C7A H703 0.9700 . ?
C51A C52A 1.516(6) . ?
C51A C54A 1.528(6) . ?
C51A C53A 1.532(5) . ?
C52A H52A 0.9700 . ?
C52A H52B 0.9700 . ?
C52A H52C 0.9700 . ?
C53A H53A 0.9700 . ?
C53A H53B 0.9700 . ?
C53A H53C 0.9700 . ?
C54A H54A 0.9700 . ?
C54A H54B 0.9700 . ?
C54A H54C 0.9700 . ?
C21A C22A 1.408(5) . ?
C21A C26A 1.412(5) . ?
C22A C23A 1.401(5) . ?
C22A C27A 1.502(6) . ?
C23A C24A 1.357(7) . ?
C23A H23A 0.9400 . ?
C24A C25A 1.387(7) . ?
C24A C28A 1.524(6) . ?
C25A C26A 1.394(5) . ?
C25A H25A 0.9400 . ?
C26A C29A 1.509(6) . ?
C27A H27A 0.9700 . ?
C27A H27B 0.9700 . ?
C27A H27C 0.9700 . ?
C28A H28A 0.9700 . ?
C28A H28B 0.9700 . ?
C28A H28C 0.9700 . ?
C29A H29A 0.9700 . ?
C29A H29B 0.9700 . ?
C29A H29C 0.9700 . ?
C11A C16A 1.398(5) . ?
C11A C12A 1.418(5) . ?
C12A C13A 1.386(5) . ?
C12A C17A 1.517(5) . ?
C13A C14A 1.381(6) . ?
C13A H13A 0.9400 . ?
C14A C15A 1.380(6) . ?
C14A C18A 1.511(5) . ?
C15A C16A 1.397(5) . ?
C15A H15A 0.9400 . ?
C16A C19A 1.505(5) . ?
C17A H17A 0.9700 . ?
C17A H17B 0.9700 . ?
C17A H17C 0.9700 . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C18A H18C 0.9700 . ?
C19A H19A 0.9700 . ?
C19A H19B 0.9700 . ?
C19A H19C 0.9700 . ?
C41A C42A 1.385(5) . ?
C41A C46A 1.389(4) . ?
F42A C42A 1.353(4) . ?
C42A C43A 1.379(5) . ?
F43A C43A 1.340(4) . ?
C43A C44A 1.369(5) . ?
F44A C44A 1.343(4) . ?
C44A C45A 1.360(5) . ?
F45A C45A 1.350(4) . ?
C45A C46A 1.380(5) . ?
F46A C46A 1.352(4) . ?
C31A C32A 1.363(5) . ?
C31A C36A 1.393(5) . ?
F32A C32A 1.360(4) . ?
C32A C33A 1.387(5) . ?
F33A C33A 1.352(5) . ?
C33A C34A 1.354(7) . ?
F34A C34A 1.356(4) . ?
C34A C35A 1.367(6) . ?
F35A C35A 1.342(5) . ?
C35A C36A 1.372(5) . ?
F36A C36A 1.349(4) . ?
P1B C4B 1.803(3) . ?
P1B C11B 1.828(3) . ?
P1B C21B 1.839(4) . ?
P1B B1B 2.091(4) . ?
B1B C31B 1.611(5) . ?
B1B C3B 1.629(5) . ?
B1B C41B 1.641(5) . ?
C4B C3B 1.358(4) . ?
C4B C5B 1.492(4) . ?
C3B C2B 1.456(4) . ?
C2B C1B 1.328(5) . ?
C2B H2B 0.9400 . ?
C1B C51B 1.501(5) . ?
C1B H1B 0.9400 . ?
C5B C6B 1.325(5) . ?
C5B C7B 1.500(5) . ?
C6B H611 0.9400 . ?
C6B H612 0.9400 . ?
C7B H711 0.9700 . ?
C7B H712 0.9700 . ?
C7B H713 0.9700 . ?
C51B C53B 1.521(6) . ?
C51B C52B 1.529(5) . ?
C51B C54B 1.531(5) . ?
C52B H52D 0.9700 . ?
C52B H52E 0.9700 . ?
C52B H52F 0.9700 . ?
C53B H53D 0.9700 . ?
C53B H53E 0.9700 . ?
C53B H53F 0.9700 . ?
C54B H54D 0.9700 . ?
C54B H54E 0.9700 . ?
C54B H54F 0.9700 . ?
C21B C22B 1.408(5) . ?
C21B C26B 1.419(5) . ?
C22B C23B 1.389(5) . ?
C22B C27B 1.505(5) . ?
C23B C24B 1.397(6) . ?
C23B H23B 0.9400 . ?
C24B C25B 1.372(6) . ?
C24B C28B 1.517(6) . ?
C25B C26B 1.383(5) . ?
C25B H25B 0.9400 . ?
C26B C29B 1.508(5) . ?
C27B H27D 0.9700 . ?
C27B H27E 0.9700 . ?
C27B H27F 0.9700 . ?
C28B H28D 0.9700 . ?
C28B H28E 0.9700 . ?
C28B H28F 0.9700 . ?
C29B H29D 0.9700 . ?
C29B H29E 0.9700 . ?
C29B H29F 0.9700 . ?
C11B C12B 1.411(4) . ?
C11B C16B 1.412(4) . ?
C12B C13B 1.387(4) . ?
C12B C17B 1.518(4) . ?
C13B C14B 1.388(4) . ?
C13B H13B 0.9400 . ?
C14B C15B 1.378(5) . ?
C14B C18B 1.508(5) . ?
C15B C16B 1.389(5) . ?
C15B H15B 0.9400 . ?
C16B C19B 1.508(4) . ?
C17B H17D 0.9700 . ?
C17B H17E 0.9700 . ?
C17B H17F 0.9700 . ?
C18B H18D 0.9700 . ?
C18B H18E 0.9700 . ?
C18B H18F 0.9700 . ?
C19B H19D 0.9700 . ?
C19B H19E 0.9700 . ?
C19B H19F 0.9700 . ?
C41B C42B 1.393(5) . ?
C41B C46B 1.393(5) . ?
F42B C42B 1.360(4) . ?
C42B C43B 1.369(5) . ?
F43B C43B 1.346(4) . ?
C43B C44B 1.375(5) . ?
F44B C44B 1.351(4) . ?
C44B C45B 1.366(6) . ?
F45B C45B 1.341(4) . ?
C45B C46B 1.372(5) . ?
F46B C46B 1.351(4) . ?
C31B C32B 1.380(5) . ?
C31B C36B 1.393(5) . ?
F32B C32B 1.367(4) . ?
C32B C33B 1.366(6) . ?
F33B C33B 1.345(5) . ?
C33B C34B 1.372(6) . ?
F34B C34B 1.347(5) . ?
C34B C35B 1.368(6) . ?
F35B C35B 1.355(4) . ?
C35B C36B 1.367(5) . ?
F36B C36B 1.349(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
C4A P1A C11A 112.83(15) . . ?
C4A P1A C21A 113.79(16) . . ?
C11A P1A C21A 107.61(16) . . ?
C4A P1A B1A 75.10(15) . . ?
C11A P1A B1A 137.82(16) . . ?
C21A P1A B1A 105.78(15) . . ?
C41A B1A C3A 106.7(3) . . ?
C41A B1A C31A 116.2(3) . . ?
C3A B1A C31A 123.9(3) . . ?
C41A B1A P1A 120.8(2) . . ?
C3A B1A P1A 78.18(19) . . ?
C31A B1A P1A 106.3(2) . . ?
C3A C4A C5A 128.7(3) . . ?
C3A C4A P1A 97.4(2) . . ?
C5A C4A P1A 133.3(3) . . ?
C4A C3A C2A 125.0(3) . . ?
C4A C3A B1A 107.2(3) . . ?
C2A C3A B1A 126.5(3) . . ?
C1A C2A C3A 124.3(3) . . ?
C1A C2A H2A 117.8 . . ?
C3A C2A H2A 117.8 . . ?
C2A C1A C51A 128.7(3) . . ?
C2A C1A H1A 115.6 . . ?
C51A C1A H1A 115.6 . . ?
C6A C5A C7A 121.6(3) . . ?
C6A C5A C4A 122.5(3) . . ?
C7A C5A C4A 115.6(3) . . ?
C5A C6A H601 120.0 . . ?
C5A C6A H602 120.0 . . ?
H601 C6A H602 120.0 . . ?
C5A C7A H701 109.5 . . ?
C5A C7A H702 109.5 . . ?
H701 C7A H702 109.5 . . ?
C5A C7A H703 109.5 . . ?
H701 C7A H703 109.5 . . ?
H702 C7A H703 109.5 . . ?
C1A C51A C52A 112.0(3) . . ?
C1A C51A C54A 107.1(3) . . ?
C52A C51A C54A 111.0(4) . . ?
C1A C51A C53A 108.9(3) . . ?
C52A C51A C53A 108.5(4) . . ?
C54A C51A C53A 109.2(4) . . ?
C51A C52A H52A 109.5 . . ?
C51A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C51A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
C51A C53A H53A 109.5 . . ?
C51A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
C51A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C51A C54A H54A 109.5 . . ?
C51A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C51A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C22A C21A C26A 119.8(3) . . ?
C22A C21A P1A 124.7(3) . . ?
C26A C21A P1A 114.8(3) . . ?
C23A C22A C21A 117.6(4) . . ?
C23A C22A C27A 116.9(4) . . ?
C21A C22A C27A 125.4(3) . . ?
C24A C23A C22A 124.0(4) . . ?
C24A C23A H23A 118.0 . . ?
C22A C23A H23A 118.0 . . ?
C23A C24A C25A 117.6(4) . . ?
C23A C24A C28A 121.3(5) . . ?
C25A C24A C28A 121.2(5) . . ?
C24A C25A C26A 122.3(4) . . ?
C24A C25A H25A 118.9 . . ?
C26A C25A H25A 118.9 . . ?
C25A C26A C21A 118.8(4) . . ?
C25A C26A C29A 117.9(4) . . ?
C21A C26A C29A 123.3(3) . . ?
C22A C27A H27A 109.5 . . ?
C22A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C22A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C24A C28A H28A 109.5 . . ?
C24A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C24A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C26A C29A H29A 109.5 . . ?
C26A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C26A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C16A C11A C12A 119.5(3) . . ?
C16A C11A P1A 122.3(3) . . ?
C12A C11A P1A 118.0(3) . . ?
C13A C12A C11A 118.8(4) . . ?
C13A C12A C17A 117.8(4) . . ?
C11A C12A C17A 123.4(3) . . ?
C14A C13A C12A 122.5(4) . . ?
C14A C13A H13A 118.7 . . ?
C12A C13A H13A 118.7 . . ?
C15A C14A C13A 117.6(4) . . ?
C15A C14A C18A 121.4(4) . . ?
C13A C14A C18A 121.0(5) . . ?
C14A C15A C16A 122.8(4) . . ?
C14A C15A H15A 118.6 . . ?
C16A C15A H15A 118.6 . . ?
C15A C16A C11A 118.5(4) . . ?
C15A C16A C19A 116.4(4) . . ?
C11A C16A C19A 125.1(3) . . ?
C12A C17A H17A 109.5 . . ?
C12A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C12A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C14A C18A H18A 109.5 . . ?
C14A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C14A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C16A C19A H19A 109.5 . . ?
C16A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C16A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C42A C41A C46A 113.0(3) . . ?
C42A C41A B1A 122.4(3) . . ?
C46A C41A B1A 123.7(3) . . ?
F42A C42A C43A 115.1(3) . . ?
F42A C42A C41A 120.3(3) . . ?
C43A C42A C41A 124.5(3) . . ?
F43A C43A C44A 119.9(3) . . ?
F43A C43A C42A 120.5(3) . . ?
C44A C43A C42A 119.5(3) . . ?
F44A C44A C45A 120.6(3) . . ?
F44A C44A C43A 120.4(3) . . ?
C45A C44A C43A 118.9(3) . . ?
F45A C45A C44A 120.6(3) . . ?
F45A C45A C46A 119.4(3) . . ?
C44A C45A C46A 120.0(3) . . ?
F46A C46A C45A 116.0(3) . . ?
F46A C46A C41A 119.9(3) . . ?
C45A C46A C41A 124.1(3) . . ?
C32A C31A C36A 113.8(3) . . ?
C32A C31A B1A 125.2(3) . . ?
C36A C31A B1A 120.0(3) . . ?
F32A C32A C31A 120.1(3) . . ?
F32A C32A C33A 115.7(4) . . ?
C31A C32A C33A 124.2(4) . . ?
F33A C33A C34A 120.8(4) . . ?
F33A C33A C32A 120.2(4) . . ?
C34A C33A C32A 118.9(4) . . ?
C33A C34A F34A 119.9(5) . . ?
C33A C34A C35A 120.2(4) . . ?
F34A C34A C35A 119.8(5) . . ?
F35A C35A C34A 120.2(4) . . ?
F35A C35A C36A 121.0(4) . . ?
C34A C35A C36A 118.7(4) . . ?
F36A C36A C35A 115.9(4) . . ?
F36A C36A C31A 120.0(3) . . ?
C35A C36A C31A 124.0(4) . . ?
C4B P1B C11B 114.58(15) . . ?
C4B P1B C21B 114.05(15) . . ?
C11B P1B C21B 105.04(15) . . ?
C4B P1B B1B 75.69(15) . . ?
C11B P1B B1B 137.67(15) . . ?
C21B P1B B1B 107.13(16) . . ?
C31B B1B C3B 124.1(3) . . ?
C31B B1B C41B 114.3(3) . . ?
C3B B1B C41B 105.9(3) . . ?
C31B B1B P1B 109.0(2) . . ?
C3B B1B P1B 78.92(19) . . ?
C41B B1B P1B 121.0(2) . . ?
C3B C4B C5B 128.7(3) . . ?
C3B C4B P1B 97.3(2) . . ?
C5B C4B P1B 133.6(2) . . ?
C4B C3B C2B 126.3(3) . . ?
C4B C3B B1B 106.5(3) . . ?
C2B C3B B1B 126.3(3) . . ?
C1B C2B C3B 122.7(3) . . ?
C1B C2B H2B 118.6 . . ?
C3B C2B H2B 118.6 . . ?
C2B C1B C51B 129.7(3) . . ?
C2B C1B H1B 115.2 . . ?
C51B C1B H1B 115.2 . . ?
C6B C5B C4B 122.0(3) . . ?
C6B C5B C7B 121.1(3) . . ?
C4B C5B C7B 116.8(3) . . ?
C5B C6B H611 120.0 . . ?
C5B C6B H612 120.0 . . ?
H611 C6B H612 120.0 . . ?
C5B C7B H711 109.5 . . ?
C5B C7B H712 109.5 . . ?
H711 C7B H712 109.5 . . ?
C5B C7B H713 109.5 . . ?
H711 C7B H713 109.5 . . ?
H712 C7B H713 109.5 . . ?
C1B C51B C53B 108.4(3) . . ?
C1B C51B C52B 112.3(3) . . ?
C53B C51B C52B 109.5(3) . . ?
C1B C51B C54B 106.4(3) . . ?
C53B C51B C54B 110.3(4) . . ?
C52B C51B C54B 109.8(4) . . ?
C51B C52B H52D 109.5 . . ?
C51B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C51B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C51B C53B H53D 109.5 . . ?
C51B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
C51B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C51B C54B H54D 109.5 . . ?
C51B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C51B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C22B C21B C26B 118.4(3) . . ?
C22B C21B P1B 125.6(3) . . ?
C26B C21B P1B 115.9(2) . . ?
C23B C22B C21B 118.9(3) . . ?
C23B C22B C27B 115.9(3) . . ?
C21B C22B C27B 125.2(3) . . ?
C22B C23B C24B 123.1(4) . . ?
C22B C23B H23B 118.4 . . ?
C24B C23B H23B 118.4 . . ?
C25B C24B C23B 116.9(4) . . ?
C25B C24B C28B 121.9(4) . . ?
C23B C24B C28B 121.1(4) . . ?
C24B C25B C26B 122.8(4) . . ?
C24B C25B H25B 118.6 . . ?
C26B C25B H25B 118.6 . . ?
C25B C26B C21B 119.8(3) . . ?
C25B C26B C29B 117.0(3) . . ?
C21B C26B C29B 123.1(3) . . ?
C22B C27B H27D 109.5 . . ?
C22B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C22B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C24B C28B H28D 109.5 . . ?
C24B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C24B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C26B C29B H29D 109.5 . . ?
C26B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C26B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C12B C11B C16B 118.9(3) . . ?
C12B C11B P1B 118.4(2) . . ?
C16B C11B P1B 122.7(2) . . ?
C13B C12B C11B 119.3(3) . . ?
C13B C12B C17B 117.1(3) . . ?
C11B C12B C17B 123.7(3) . . ?
C12B C13B C14B 122.6(3) . . ?
C12B C13B H13B 118.7 . . ?
C14B C13B H13B 118.7 . . ?
C15B C14B C13B 117.2(3) . . ?
C15B C14B C18B 121.6(3) . . ?
C13B C14B C18B 121.3(3) . . ?
C14B C15B C16B 123.2(3) . . ?
C14B C15B H15B 118.4 . . ?
C16B C15B H15B 118.4 . . ?
C15B C16B C11B 118.9(3) . . ?
C15B C16B C19B 116.0(3) . . ?
C11B C16B C19B 125.1(3) . . ?
C12B C17B H17D 109.5 . . ?
C12B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C12B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C14B C18B H18D 109.5 . . ?
C14B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C14B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C16B C19B H19D 109.5 . . ?
C16B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C16B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C42B C41B C46B 112.7(3) . . ?
C42B C41B B1B 123.8(3) . . ?
C46B C41B B1B 122.7(3) . . ?
F42B C42B C43B 115.7(3) . . ?
F42B C42B C41B 119.6(3) . . ?
C43B C42B C41B 124.8(3) . . ?
F43B C43B C42B 120.8(3) . . ?
F43B C43B C44B 120.0(3) . . ?
C42B C43B C44B 119.2(4) . . ?
F44B C44B C45B 121.1(4) . . ?
F44B C44B C43B 119.7(4) . . ?
C45B C44B C43B 119.3(3) . . ?
F45B C45B C44B 120.0(3) . . ?
F45B C45B C46B 120.5(4) . . ?
C44B C45B C46B 119.5(3) . . ?
F46B C46B C45B 115.0(3) . . ?
F46B C46B C41B 120.5(3) . . ?
C45B C46B C41B 124.5(4) . . ?
C32B C31B C36B 112.8(3) . . ?
C32B C31B B1B 126.0(3) . . ?
C36B C31B B1B 121.2(3) . . ?
C33B C32B F32B 115.7(3) . . ?
C33B C32B C31B 124.8(4) . . ?
F32B C32B C31B 119.5(3) . . ?
F33B C33B C32B 121.4(4) . . ?
F33B C33B C34B 119.1(4) . . ?
C32B C33B C34B 119.5(4) . . ?
F34B C34B C35B 120.6(4) . . ?
F34B C34B C33B 120.7(4) . . ?
C35B C34B C33B 118.7(4) . . ?
F35B C35B C36B 120.6(4) . . ?
F35B C35B C34B 119.7(4) . . ?
C36B C35B C34B 119.7(4) . . ?
F36B C36B C35B 116.2(3) . . ?
F36B C36B C31B 119.4(3) . . ?
C35B C36B C31B 124.3(4) . . ?

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
C4A P1A B1A C41A -93.9(3) . . . . ?
C11A P1A B1A C41A 13.8(4) . . . . ?
C21A P1A B1A C41A 155.0(3) . . . . ?
C4A P1A B1A C3A 8.59(17) . . . . ?
C11A P1A B1A C3A 116.3(2) . . . . ?
C21A P1A B1A C3A -102.4(2) . . . . ?
C4A P1A B1A C31A 130.8(3) . . . . ?
C11A P1A B1A C31A -121.5(3) . . . . ?
C21A P1A B1A C31A 19.8(3) . . . . ?
C11A P1A C4A C3A -146.2(2) . . . . ?
C21A P1A C4A C3A 90.8(2) . . . . ?
B1A P1A C4A C3A -10.2(2) . . . . ?
C11A P1A C4A C5A 25.6(4) . . . . ?
C21A P1A C4A C5A -97.4(3) . . . . ?
B1A P1A C4A C5A 161.6(3) . . . . ?
C5A C4A C3A C2A 9.1(5) . . . . ?
P1A C4A C3A C2A -178.6(3) . . . . ?
C5A C4A C3A B1A -158.9(3) . . . . ?
P1A C4A C3A B1A 13.5(3) . . . . ?
C41A B1A C3A C4A 107.3(3) . . . . ?
C31A B1A C3A C4A -113.4(3) . . . . ?
P1A B1A C3A C4A -11.6(2) . . . . ?
C41A B1A C3A C2A -60.4(4) . . . . ?
C31A B1A C3A C2A 78.9(4) . . . . ?
P1A B1A C3A C2A -179.3(3) . . . . ?
C4A C3A C2A C1A 176.5(3) . . . . ?
B1A C3A C2A C1A -17.9(5) . . . . ?
C3A C2A C1A C51A 177.0(3) . . . . ?
C3A C4A C5A C6A -62.3(5) . . . . ?
P1A C4A C5A C6A 128.2(4) . . . . ?
C3A C4A C5A C7A 111.8(4) . . . . ?
P1A C4A C5A C7A -57.8(4) . . . . ?
C2A C1A C51A C52A -8.1(6) . . . . ?
C2A C1A C51A C54A -130.1(4) . . . . ?
C2A C1A C51A C53A 111.9(4) . . . . ?
C4A P1A C21A C22A 0.9(4) . . . . ?
C11A P1A C21A C22A -124.9(3) . . . . ?
B1A P1A C21A C22A 81.2(3) . . . . ?
C4A P1A C21A C26A -169.7(3) . . . . ?
C11A P1A C21A C26A 64.5(3) . . . . ?
B1A P1A C21A C26A -89.4(3) . . . . ?
C26A C21A C22A C23A 0.5(5) . . . . ?
P1A C21A C22A C23A -169.7(3) . . . . ?
C26A C21A C22A C27A -178.9(4) . . . . ?
P1A C21A C22A C27A 10.9(6) . . . . ?
C21A C22A C23A C24A 0.1(6) . . . . ?
C27A C22A C23A C24A 179.6(4) . . . . ?
C22A C23A C24A C25A -1.0(7) . . . . ?
C22A C23A C24A C28A 178.8(5) . . . . ?
C23A C24A C25A C26A 1.4(7) . . . . ?
C28A C24A C25A C26A -178.5(5) . . . . ?
C24A C25A C26A C21A -0.8(6) . . . . ?
C24A C25A C26A C29A 179.2(4) . . . . ?
C22A C21A C26A C25A -0.2(5) . . . . ?
P1A C21A C26A C25A 171.0(3) . . . . ?
C22A C21A C26A C29A 179.9(4) . . . . ?
P1A C21A C26A C29A -9.0(5) . . . . ?
C4A P1A C11A C16A 109.6(3) . . . . ?
C21A P1A C11A C16A -124.1(3) . . . . ?
B1A P1A C11A C16A 16.8(4) . . . . ?
C4A P1A C11A C12A -65.7(3) . . . . ?
C21A P1A C11A C12A 60.7(3) . . . . ?
B1A P1A C11A C12A -158.5(2) . . . . ?
C16A C11A C12A C13A -5.1(5) . . . . ?
P1A C11A C12A C13A 170.3(3) . . . . ?
C16A C11A C12A C17A 174.5(3) . . . . ?
P1A C11A C12A C17A -10.1(5) . . . . ?
C11A C12A C13A C14A 1.0(6) . . . . ?
C17A C12A C13A C14A -178.7(4) . . . . ?
C12A C13A C14A C15A 2.9(6) . . . . ?
C12A C13A C14A C18A -178.9(4) . . . . ?
C13A C14A C15A C16A -2.8(6) . . . . ?
C18A C14A C15A C16A 179.1(4) . . . . ?
C14A C15A C16A C11A -1.3(6) . . . . ?
C14A C15A C16A C19A 176.4(4) . . . . ?
C12A C11A C16A C15A 5.2(5) . . . . ?
P1A C11A C16A C15A -170.0(3) . . . . ?
C12A C11A C16A C19A -172.2(3) . . . . ?
P1A C11A C16A C19A 12.6(5) . . . . ?
C3A B1A C41A C42A 109.9(3) . . . . ?
C31A B1A C41A C42A -33.0(4) . . . . ?
P1A B1A C41A C42A -164.2(3) . . . . ?
C3A B1A C41A C46A -58.5(4) . . . . ?
C31A B1A C41A C46A 158.6(3) . . . . ?
P1A B1A C41A C46A 27.5(4) . . . . ?
C46A C41A C42A F42A 178.1(3) . . . . ?
B1A C41A C42A F42A 8.6(5) . . . . ?
C46A C41A C42A C43A -0.1(5) . . . . ?
B1A C41A C42A C43A -169.6(3) . . . . ?
F42A C42A C43A F43A 1.4(5) . . . . ?
C41A C42A C43A F43A 179.7(3) . . . . ?
F42A C42A C43A C44A -178.3(3) . . . . ?
C41A C42A C43A C44A 0.0(6) . . . . ?
F43A C43A C44A F44A 0.6(5) . . . . ?
C42A C43A C44A F44A -179.8(3) . . . . ?
F43A C43A C44A C45A 179.0(3) . . . . ?
C42A C43A C44A C45A -1.3(5) . . . . ?
F44A C44A C45A F45A -1.5(5) . . . . ?
C43A C44A C45A F45A -179.9(3) . . . . ?
F44A C44A C45A C46A -178.8(3) . . . . ?
C43A C44A C45A C46A 2.7(5) . . . . ?
F45A C45A C46A F46A -1.3(5) . . . . ?
C44A C45A C46A F46A 176.0(3) . . . . ?
F45A C45A C46A C41A 179.6(3) . . . . ?
C44A C45A C46A C41A -3.0(5) . . . . ?
C42A C41A C46A F46A -177.4(3) . . . . ?
B1A C41A C46A F46A -8.1(5) . . . . ?
C42A C41A C46A C45A 1.6(5) . . . . ?
B1A C41A C46A C45A 170.9(3) . . . . ?
C41A B1A C31A C32A 141.3(3) . . . . ?
C3A B1A C31A C32A 5.5(5) . . . . ?
P1A B1A C31A C32A -81.1(4) . . . . ?
C41A B1A C31A C36A -50.9(4) . . . . ?
C3A B1A C31A C36A 173.2(3) . . . . ?
P1A B1A C31A C36A 86.7(3) . . . . ?
C36A C31A C32A F32A 178.5(3) . . . . ?
B1A C31A C32A F32A -13.1(5) . . . . ?
C36A C31A C32A C33A -1.5(5) . . . . ?
B1A C31A C32A C33A 166.9(3) . . . . ?
F32A C32A C33A F33A 3.4(5) . . . . ?
C31A C32A C33A F33A -176.6(3) . . . . ?
F32A C32A C33A C34A -179.2(4) . . . . ?
C31A C32A C33A C34A 0.7(6) . . . . ?
F33A C33A C34A F34A -1.4(6) . . . . ?
C32A C33A C34A F34A -178.7(4) . . . . ?
F33A C33A C34A C35A 178.0(4) . . . . ?
C32A C33A C34A C35A 0.7(6) . . . . ?
C33A C34A C35A F35A -177.8(4) . . . . ?
F34A C34A C35A F35A 1.6(6) . . . . ?
C33A C34A C35A C36A -1.1(6) . . . . ?
F34A C34A C35A C36A 178.3(4) . . . . ?
F35A C35A C36A F36A -1.5(6) . . . . ?
C34A C35A C36A F36A -178.2(4) . . . . ?
F35A C35A C36A C31A 176.9(4) . . . . ?
C34A C35A C36A C31A 0.2(6) . . . . ?
C32A C31A C36A F36A 179.4(3) . . . . ?
B1A C31A C36A F36A 10.3(5) . . . . ?
C32A C31A C36A C35A 1.0(5) . . . . ?
B1A C31A C36A C35A -168.1(4) . . . . ?
C4B P1B B1B C31B 130.0(3) . . . . ?
C11B P1B B1B C31B -119.0(3) . . . . ?
C21B P1B B1B C31B 18.8(3) . . . . ?
C4B P1B B1B C3B 7.57(19) . . . . ?
C11B P1B B1B C3B 118.5(2) . . . . ?
C21B P1B B1B C3B -103.6(2) . . . . ?
C4B P1B B1B C41B -94.4(3) . . . . ?
C11B P1B B1B C41B 16.5(4) . . . . ?
C21B P1B B1B C41B 154.4(3) . . . . ?
C11B P1B C4B C3B -145.2(2) . . . . ?
C21B P1B C4B C3B 93.6(2) . . . . ?
B1B P1B C4B C3B -9.0(2) . . . . ?
C11B P1B C4B C5B 27.3(4) . . . . ?
C21B P1B C4B C5B -93.8(3) . . . . ?
B1B P1B C4B C5B 163.6(4) . . . . ?
C5B C4B C3B C2B 8.2(6) . . . . ?
P1B C4B C3B C2B -178.7(3) . . . . ?
C5B C4B C3B B1B -161.4(3) . . . . ?
P1B C4B C3B B1B 11.7(3) . . . . ?
C31B B1B C3B C4B -115.8(4) . . . . ?
C41B B1B C3B C4B 109.1(3) . . . . ?
P1B B1B C3B C4B -10.2(2) . . . . ?
C31B B1B C3B C2B 74.6(5) . . . . ?
C41B B1B C3B C2B -60.5(4) . . . . ?
P1B B1B C3B C2B -179.8(3) . . . . ?
C4B C3B C2B C1B 176.5(3) . . . . ?
B1B C3B C2B C1B -15.9(5) . . . . ?
C3B C2B C1B C51B 176.5(4) . . . . ?
C3B C4B C5B C6B -60.7(5) . . . . ?
P1B C4B C5B C6B 128.8(3) . . . . ?
C3B C4B C5B C7B 115.9(4) . . . . ?
P1B C4B C5B C7B -54.7(5) . . . . ?
C2B C1B C51B C53B 121.7(4) . . . . ?
C2B C1B C51B C52B 0.5(6) . . . . ?
C2B C1B C51B C54B -119.6(5) . . . . ?
C4B P1B C21B C22B 2.4(4) . . . . ?
C11B P1B C21B C22B -123.8(3) . . . . ?
B1B P1B C21B C22B 84.1(3) . . . . ?
C4B P1B C21B C26B -173.1(2) . . . . ?
C11B P1B C21B C26B 60.6(3) . . . . ?
B1B P1B C21B C26B -91.5(3) . . . . ?
C26B C21B C22B C23B -1.2(5) . . . . ?
P1B C21B C22B C23B -176.7(3) . . . . ?
C26B C21B C22B C27B -179.0(3) . . . . ?
P1B C21B C22B C27B 5.5(5) . . . . ?
C21B C22B C23B C24B -0.2(6) . . . . ?
C27B C22B C23B C24B 177.8(4) . . . . ?
C22B C23B C24B C25B 1.8(6) . . . . ?
C22B C23B C24B C28B -176.2(4) . . . . ?
C23B C24B C25B C26B -1.9(6) . . . . ?
C28B C24B C25B C26B 176.0(4) . . . . ?
C24B C25B C26B C21B 0.6(6) . . . . ?
C24B C25B C26B C29B -178.6(4) . . . . ?
C22B C21B C26B C25B 1.1(5) . . . . ?
P1B C21B C26B C25B 177.0(3) . . . . ?
C22B C21B C26B C29B -179.9(3) . . . . ?
P1B C21B C26B C29B -4.0(5) . . . . ?
C4B P1B C11B C12B -66.5(3) . . . . ?
C21B P1B C11B C12B 59.5(3) . . . . ?
B1B P1B C11B C12B -162.1(2) . . . . ?
C4B P1B C11B C16B 114.0(3) . . . . ?
C21B P1B C11B C16B -120.1(3) . . . . ?
B1B P1B C11B C16B 18.3(4) . . . . ?
C16B C11B C12B C13B -3.0(5) . . . . ?
P1B C11B C12B C13B 177.4(3) . . . . ?
C16B C11B C12B C17B 176.0(3) . . . . ?
P1B C11B C12B C17B -3.6(4) . . . . ?
C11B C12B C13B C14B 1.2(5) . . . . ?
C17B C12B C13B C14B -177.8(3) . . . . ?
C12B C13B C14B C15B 1.2(5) . . . . ?
C12B C13B C14B C18B -179.2(3) . . . . ?
C13B C14B C15B C16B -2.0(5) . . . . ?
C18B C14B C15B C16B 178.4(3) . . . . ?
C14B C15B C16B C11B 0.2(5) . . . . ?
C14B C15B C16B C19B 176.9(3) . . . . ?
C12B C11B C16B C15B 2.3(5) . . . . ?
P1B C11B C16B C15B -178.1(3) . . . . ?
C12B C11B C16B C19B -174.1(3) . . . . ?
P1B C11B C16B C19B 5.5(5) . . . . ?
C31B B1B C41B C42B 159.5(3) . . . . ?
C3B B1B C41B C42B -60.3(4) . . . . ?
P1B B1B C41B C42B 26.1(4) . . . . ?
C31B B1B C41B C46B -31.6(4) . . . . ?
C3B B1B C41B C46B 108.6(3) . . . . ?
P1B B1B C41B C46B -165.0(3) . . . . ?
C46B C41B C42B F42B -177.1(3) . . . . ?
B1B C41B C42B F42B -7.2(5) . . . . ?
C46B C41B C42B C43B 3.0(5) . . . . ?
B1B C41B C42B C43B 172.9(3) . . . . ?
F42B C42B C43B F43B -3.3(5) . . . . ?
C41B C42B C43B F43B 176.6(3) . . . . ?
F42B C42B C43B C44B 177.0(3) . . . . ?
C41B C42B C43B C44B -3.0(5) . . . . ?
F43B C43B C44B F44B 1.1(5) . . . . ?
C42B C43B C44B F44B -179.3(3) . . . . ?
F43B C43B C44B C45B -179.3(3) . . . . ?
C42B C43B C44B C45B 0.3(5) . . . . ?
F44B C44B C45B F45B 1.1(5) . . . . ?
C43B C44B C45B F45B -178.5(3) . . . . ?
F44B C44B C45B C46B -178.3(3) . . . . ?
C43B C44B C45B C46B 2.1(5) . . . . ?
F45B C45B C46B F46B 0.8(5) . . . . ?
C44B C45B C46B F46B -179.8(3) . . . . ?
F45B C45B C46B C41B 178.5(3) . . . . ?
C44B C45B C46B C41B -2.1(6) . . . . ?
C42B C41B C46B F46B 177.2(3) . . . . ?
B1B C41B C46B F46B 7.2(5) . . . . ?
C42B C41B C46B C45B -0.3(5) . . . . ?
B1B C41B C46B C45B -170.4(3) . . . . ?
C3B B1B C31B C32B 0.8(5) . . . . ?
C41B B1B C31B C32B 132.7(4) . . . . ?
P1B B1B C31B C32B -88.5(4) . . . . ?
C3B B1B C31B C36B -179.1(3) . . . . ?
C41B B1B C31B C36B -47.2(4) . . . . ?
P1B B1B C31B C36B 91.6(3) . . . . ?
C36B C31B C32B C33B 2.2(5) . . . . ?
B1B C31B C32B C33B -177.7(4) . . . . ?
C36B C31B C32B F32B -179.2(3) . . . . ?
B1B C31B C32B F32B 1.0(5) . . . . ?
F32B C32B C33B F33B 0.2(6) . . . . ?
C31B C32B C33B F33B 178.9(4) . . . . ?
F32B C32B C33B C34B -178.5(4) . . . . ?
C31B C32B C33B C34B 0.2(6) . . . . ?
F33B C33B C34B F34B -2.1(6) . . . . ?
C32B C33B C34B F34B 176.7(4) . . . . ?
F33B C33B C34B C35B 179.1(4) . . . . ?
C32B C33B C34B C35B -2.2(6) . . . . ?
F34B C34B C35B F35B 1.4(6) . . . . ?
C33B C34B C35B F35B -179.8(4) . . . . ?
F34B C34B C35B C36B -177.1(3) . . . . ?
C33B C34B C35B C36B 1.7(6) . . . . ?
F35B C35B C36B F36B -0.4(5) . . . . ?
C34B C35B C36B F36B 178.1(3) . . . . ?
F35B C35B C36B C31B -177.6(3) . . . . ?
C34B C35B C36B C31B 0.9(6) . . . . ?
C32B C31B C36B F36B -179.8(3) . . . . ?
B1B C31B C36B F36B 0.0(5) . . . . ?
C32B C31B C36B C35B -2.7(5) . . . . ?
B1B C31B C36B C35B 177.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.053
_database_code_depnum_ccdc_archive 'CCDC 1016761'
#######################################################################
#
#                 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_erk7436

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H34 B F10 P'
_chemical_formula_weight         782.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.8974(5)
_cell_length_b                   20.2120(5)
_cell_length_c                   20.4155(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.5870(10)
_cell_angle_gamma                90.00
_cell_volume                     8564.4(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    7204
_cell_measurement_theta_min      0.88
_cell_measurement_theta_max      68.25

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3216
_exptl_absorpt_coefficient_mu    1.195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7961
_exptl_absorpt_correction_T_max  0.8899
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29400
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         67.43
_reflns_number_total             7537
_reflns_number_gt                5941
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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. 

 A disordered half dichloromethane molecule and one half pentane molecule 
 were found in the asymmetrical unit and could not be satisfactorily 
 refined. The program SQUEEZE (A. L. Spek J. Appl. Cryst., 2003, 36, 7-13)
 was therefore used to remove mathematically the effect of the solvents. 
 The quoted formula and derived parameters are not included the squeezed
 solvent molecules. 
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 -0.003 -0.009 1578 390 ' '

_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)+(0.0659P)²+3.7186P] 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         7537
_refine_ls_number_parameters     503
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1309
_refine_ls_wR_factor_gt          0.1235
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_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
P1 P 0.14431(2) 0.75043(2) 0.14937(2) 0.04268(14) Uani 1 1 d . . .
B1 B 0.24529(10) 0.75665(11) 0.20433(11) 0.0432(5) Uani 1 1 d . . .
C4 C 0.15117(9) 0.81299(10) 0.21505(10) 0.0473(4) Uani 1 1 d . . .
C3 C 0.21510(9) 0.80537(9) 0.24931(9) 0.0444(4) Uani 1 1 d . . .
C2 C 0.25123(10) 0.84195(10) 0.31094(10) 0.0475(4) Uani 1 1 d . . .
H2 H 0.2294 0.8745 0.3278 0.057 Uiso 1 1 calc R . .
C1 C 0.31341(10) 0.83185(10) 0.34475(10) 0.0508(5) Uani 1 1 d . . .
H1 H 0.3347 0.8004 0.3260 0.061 Uiso 1 1 calc R . .
C5 C 0.10652(10) 0.86362(11) 0.22627(11) 0.0547(5) Uani 1 1 d . . .
C6 C 0.09737(12) 0.87068(13) 0.28724(13) 0.0697(6) Uani 1 1 d . . .
H6A H 0.1194 0.8432 0.3244 0.084 Uiso 1 1 calc R . .
H6B H 0.0688 0.9031 0.2932 0.084 Uiso 1 1 calc R . .
C7 C 0.07695(13) 0.91030(13) 0.16745(14) 0.0748(7) Uani 1 1 d . . .
H7A H 0.0469 0.8863 0.1296 0.112 Uiso 1 1 calc R . .
H7B H 0.1106 0.9295 0.1520 0.112 Uiso 1 1 calc R . .
H7C H 0.0543 0.9452 0.1828 0.112 Uiso 1 1 calc R . .
C11 C 0.09000(9) 0.77364(10) 0.06316(10) 0.0463(4) Uani 1 1 d . . .
C12 C 0.02346(10) 0.77967(11) 0.05388(11) 0.0526(5) Uani 1 1 d . . .
C13 C -0.01749(11) 0.80197(12) -0.00969(12) 0.0645(6) Uani 1 1 d . . .
H13 H -0.0616 0.8066 -0.0155 0.077 Uiso 1 1 calc R . .
C14 C 0.00405(11) 0.81750(13) -0.06422(12) 0.0662(6) Uani 1 1 d . . .
C15 C 0.06932(11) 0.80881(12) -0.05488(11) 0.0591(5) Uani 1 1 d . . .
H15 H 0.0848 0.8181 -0.0919 0.071 Uiso 1 1 calc R . .
C16 C 0.11252(10) 0.78678(10) 0.00737(10) 0.0475(4) Uani 1 1 d . . .
C17 C -0.00690(11) 0.76243(13) 0.10861(13) 0.0654(6) Uani 1 1 d . . .
H17A H -0.0115 0.7148 0.1104 0.098 Uiso 1 1 calc R . .
H17B H -0.0490 0.7831 0.0973 0.098 Uiso 1 1 calc R . .
H17C H 0.0203 0.7783 0.1532 0.098 Uiso 1 1 calc R . .
C18 C -0.04122(15) 0.84310(19) -0.13161(15) 0.1004(10) Uani 1 1 d . . .
H18A H -0.0368 0.8166 -0.1694 0.151 Uiso 1 1 calc R . .
H18B H -0.0307 0.8888 -0.1379 0.151 Uiso 1 1 calc R . .
H18C H -0.0852 0.8404 -0.1308 0.151 Uiso 1 1 calc R . .
C19 C 0.18069(10) 0.77568(11) 0.00793(11) 0.0529(5) Uani 1 1 d . . .
H19A H 0.1811 0.7421 -0.0258 0.079 Uiso 1 1 calc R . .
H19B H 0.2069 0.7612 0.0535 0.079 Uiso 1 1 calc R . .
H19C H 0.1980 0.8167 -0.0035 0.079 Uiso 1 1 calc R . .
C21 C 0.11622(9) 0.66877(10) 0.16865(10) 0.0462(4) Uani 1 1 d . . .
C22 C 0.09751(10) 0.65372(11) 0.22714(10) 0.0527(5) Uani 1 1 d . . .
C23 C 0.08475(10) 0.58787(12) 0.23883(12) 0.0597(6) Uani 1 1 d . . .
H23 H 0.0720 0.5781 0.2776 0.072 Uiso 1 1 calc R . .
C24 C 0.08991(11) 0.53644(11) 0.19656(12) 0.0586(5) Uani 1 1 d . . .
C25 C 0.10774(10) 0.55174(11) 0.13939(11) 0.0549(5) Uani 1 1 d . . .
H25 H 0.1108 0.5175 0.1094 0.066 Uiso 1 1 calc R . .
C26 C 0.12141(9) 0.61656(10) 0.12457(10) 0.0480(4) Uani 1 1 d . . .
C27 C 0.09019(13) 0.70364(13) 0.27890(12) 0.0669(6) Uani 1 1 d . . .
H27A H 0.1319 0.7228 0.3032 0.100 Uiso 1 1 calc R . .
H27B H 0.0732 0.6820 0.3118 0.100 Uiso 1 1 calc R . .
H27C H 0.0608 0.7383 0.2551 0.100 Uiso 1 1 calc R . .
C28 C 0.07739(15) 0.46562(13) 0.21271(16) 0.0850(8) Uani 1 1 d . . .
H28A H 0.0659 0.4644 0.2548 0.127 Uiso 1 1 calc R . .
H28B H 0.1159 0.4394 0.2188 0.127 Uiso 1 1 calc R . .
H28C H 0.0423 0.4476 0.1749 0.127 Uiso 1 1 calc R . .
C29 C 0.14173(11) 0.62620(11) 0.06156(11) 0.0562(5) Uani 1 1 d . . .
H29A H 0.1519 0.5836 0.0457 0.084 Uiso 1 1 calc R . .
H29B H 0.1795 0.6545 0.0730 0.084 Uiso 1 1 calc R . .
H29C H 0.1069 0.6467 0.0253 0.084 Uiso 1 1 calc R . .
C31 C 0.29177(9) 0.79904(9) 0.17179(9) 0.0451(4) Uani 1 1 d . . .
F32 F 0.20947(6) 0.87583(6) 0.11704(6) 0.0580(3) Uani 1 1 d . . .
C32 C 0.27146(10) 0.85655(10) 0.13389(10) 0.0495(5) Uani 1 1 d . . .
F33 F 0.28605(7) 0.95006(6) 0.07121(8) 0.0772(4) Uani 1 1 d . . .
C33 C 0.31050(11) 0.89647(10) 0.10948(11) 0.0549(5) Uani 1 1 d . . .
F34 F 0.41408(7) 0.92033(8) 0.10305(7) 0.0782(4) Uani 1 1 d . . .
C34 C 0.37426(11) 0.88092(12) 0.12436(11) 0.0582(6) Uani 1 1 d . . .
F35 F 0.46081(6) 0.81002(8) 0.17859(7) 0.0786(4) Uani 1 1 d . . .
C35 C 0.39804(10) 0.82569(12) 0.16279(11) 0.0572(5) Uani 1 1 d . . .
F36 F 0.38499(6) 0.73397(7) 0.22458(7) 0.0687(4) Uani 1 1 d . . .
C36 C 0.35714(10) 0.78645(11) 0.18559(10) 0.0514(5) Uani 1 1 d . . .
C41 C 0.26641(9) 0.68189(9) 0.22979(10) 0.0456(4) Uani 1 1 d . . .
F42 F 0.29346(6) 0.65662(6) 0.12925(6) 0.0662(3) Uani 1 1 d . . .
C42 C 0.28341(10) 0.63610(11) 0.18786(11) 0.0548(5) Uani 1 1 d . . .
F43 F 0.30297(10) 0.52753(8) 0.15655(10) 0.1110(6) Uani 1 1 d . . .
C43 C 0.28877(13) 0.56903(12) 0.20056(14) 0.0706(7) Uani 1 1 d . . .
F44 F 0.28007(11) 0.47937(7) 0.27109(11) 0.1165(7) Uani 1 1 d . . .
C44 C 0.27762(14) 0.54487(12) 0.25823(16) 0.0770(7) Uani 1 1 d . . .
C45 C 0.26354(13) 0.58739(12) 0.30321(13) 0.0697(7) Uani 1 1 d . . .
F46 F 0.24351(8) 0.69286(7) 0.33477(7) 0.0743(4) Uani 1 1 d . . .
F45 F 0.25235(10) 0.56442(8) 0.36001(9) 0.1017(6) Uani 1 1 d . . .
C46 C 0.25854(11) 0.65437(10) 0.28845(11) 0.0548(5) Uani 1 1 d . . .
C51 C 0.35193(10) 0.86503(10) 0.40838(11) 0.0536(5) Uani 1 1 d . . .
C52 C 0.32489(12) 0.90374(12) 0.44829(12) 0.0666(6) Uani 1 1 d . . .
H52 H 0.2800 0.9100 0.4342 0.080 Uiso 1 1 calc R . .
C53 C 0.36348(15) 0.93321(14) 0.50858(14) 0.0832(8) Uani 1 1 d . . .
H53 H 0.3444 0.9590 0.5351 0.100 Uiso 1 1 calc R . .
C54 C 0.42851(15) 0.92533(15) 0.52995(15) 0.0923(10) Uani 1 1 d . . .
H54 H 0.4543 0.9458 0.5707 0.111 Uiso 1 1 calc R . .
C55 C 0.45589(14) 0.88731(16) 0.49149(16) 0.0945(10) Uani 1 1 d . . .
H55 H 0.5008 0.8814 0.5062 0.113 Uiso 1 1 calc R . .
C56 C 0.41855(12) 0.85746(13) 0.43132(13) 0.0728(7) Uani 1 1 d . . .
H56 H 0.4384 0.8317 0.4055 0.087 Uiso 1 1 calc R . .


_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 C4 1.814(2) . ?
P1 C11 1.8433(19) . ?
P1 C21 1.847(2) . ?
P1 B1 2.141(2) . ?
B1 C41 1.617(3) . ?
B1 C3 1.624(3) . ?
B1 C31 1.626(3) . ?
C4 C3 1.360(3) . ?
C4 C5 1.483(3) . ?
C3 C2 1.456(3) . ?
C2 C1 1.331(3) . ?
C2 H2 0.9400 . ?
C1 C51 1.466(3) . ?
C1 H1 0.9400 . ?
C5 C6 1.330(3) . ?
C5 C7 1.502(3) . ?
C6 H6A 0.9400 . ?
C6 H6B 0.9400 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C11 C16 1.403(3) . ?
C11 C12 1.414(3) . ?
C12 C13 1.396(3) . ?
C12 C17 1.512(3) . ?
C13 C14 1.377(4) . ?
C13 H13 0.9400 . ?
C14 C15 1.392(3) . ?
C14 C18 1.508(3) . ?
C15 C16 1.394(3) . ?
C15 H15 0.9400 . ?
C16 C19 1.506(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C21 C22 1.413(3) . ?
C21 C26 1.415(3) . ?
C22 C23 1.396(3) . ?
C22 C27 1.506(3) . ?
C23 C24 1.378(3) . ?
C23 H23 0.9400 . ?
C24 C25 1.379(3) . ?
C24 C28 1.513(3) . ?
C25 C26 1.398(3) . ?
C25 H25 0.9400 . ?
C26 C29 1.502(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C31 C32 1.389(3) . ?
C31 C36 1.391(3) . ?
F32 C32 1.347(2) . ?
C32 C33 1.379(3) . ?
F33 C33 1.343(2) . ?
C33 C34 1.367(3) . ?
F34 C34 1.351(2) . ?
C34 C35 1.368(3) . ?
F35 C35 1.346(2) . ?
C35 C36 1.383(3) . ?
F36 C36 1.350(2) . ?
C41 C46 1.380(3) . ?
C41 C42 1.390(3) . ?
F42 C42 1.349(3) . ?
C42 C43 1.378(3) . ?
F43 C43 1.336(3) . ?
C43 C44 1.367(4) . ?
F44 C44 1.347(3) . ?
C44 C45 1.363(4) . ?
C45 F45 1.342(3) . ?
C45 C46 1.384(3) . ?
F46 C46 1.344(3) . ?
C51 C52 1.391(3) . ?
C51 C56 1.391(3) . ?
C52 C53 1.386(3) . ?
C52 H52 0.9400 . ?
C53 C54 1.359(4) . ?
C53 H53 0.9400 . ?
C54 C55 1.366(4) . ?
C54 H54 0.9400 . ?
C55 C56 1.379(4) . ?
C55 H55 0.9400 . ?
C56 H56 0.9400 . ?

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
C4 P1 C11 113.87(9) . . ?
C4 P1 C21 114.83(9) . . ?
C11 P1 C21 105.88(9) . . ?
C4 P1 B1 75.13(9) . . ?
C11 P1 B1 136.87(9) . . ?
C21 P1 B1 107.41(9) . . ?
C41 B1 C3 120.75(16) . . ?
C41 B1 C31 118.15(17) . . ?
C3 B1 C31 109.41(16) . . ?
C41 B1 P1 104.81(13) . . ?
C3 B1 P1 78.07(11) . . ?
C31 B1 P1 119.57(13) . . ?
C3 C4 C5 128.33(18) . . ?
C3 C4 P1 97.50(14) . . ?
C5 C4 P1 133.79(15) . . ?
C4 C3 C2 125.02(18) . . ?
C4 C3 B1 108.40(16) . . ?
C2 C3 B1 126.11(17) . . ?
C1 C2 C3 123.65(18) . . ?
C1 C2 H2 118.2 . . ?
C3 C2 H2 118.2 . . ?
C2 C1 C51 126.40(19) . . ?
C2 C1 H1 116.8 . . ?
C51 C1 H1 116.8 . . ?
C6 C5 C4 121.5(2) . . ?
C6 C5 C7 121.7(2) . . ?
C4 C5 C7 116.58(19) . . ?
C5 C6 H6A 120.0 . . ?
C5 C6 H6B 120.0 . . ?
H6A C6 H6B 120.0 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C16 C11 C12 119.27(18) . . ?
C16 C11 P1 122.45(15) . . ?
C12 C11 P1 118.27(15) . . ?
C13 C12 C11 118.79(19) . . ?
C13 C12 C17 117.26(19) . . ?
C11 C12 C17 123.95(19) . . ?
C14 C13 C12 122.8(2) . . ?
C14 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C13 C14 C15 117.5(2) . . ?
C13 C14 C18 121.4(2) . . ?
C15 C14 C18 121.1(2) . . ?
C14 C15 C16 122.3(2) . . ?
C14 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C15 C16 C11 119.25(19) . . ?
C15 C16 C19 115.96(18) . . ?
C11 C16 C19 124.72(17) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C21 C26 118.73(18) . . ?
C22 C21 P1 125.32(16) . . ?
C26 C21 P1 115.54(14) . . ?
C23 C22 C21 118.5(2) . . ?
C23 C22 C27 116.54(19) . . ?
C21 C22 C27 125.0(2) . . ?
C24 C23 C22 123.5(2) . . ?
C24 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
C23 C24 C25 117.6(2) . . ?
C23 C24 C28 121.4(2) . . ?
C25 C24 C28 121.1(2) . . ?
C24 C25 C26 122.1(2) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C25 C26 C21 119.68(19) . . ?
C25 C26 C29 116.69(18) . . ?
C21 C26 C29 123.63(18) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 C36 113.09(18) . . ?
C32 C31 B1 122.53(18) . . ?
C36 C31 B1 123.96(17) . . ?
F32 C32 C33 115.39(18) . . ?
F32 C32 C31 120.14(17) . . ?
C33 C32 C31 124.4(2) . . ?
F33 C33 C34 120.26(19) . . ?
F33 C33 C32 120.3(2) . . ?
C34 C33 C32 119.5(2) . . ?
F34 C34 C33 120.7(2) . . ?
F34 C34 C35 119.9(2) . . ?
C33 C34 C35 119.34(19) . . ?
F35 C35 C34 120.2(2) . . ?
F35 C35 C36 120.4(2) . . ?
C34 C35 C36 119.5(2) . . ?
F36 C36 C35 115.46(19) . . ?
F36 C36 C31 120.36(18) . . ?
C35 C36 C31 124.2(2) . . ?
C46 C41 C42 113.47(18) . . ?
C46 C41 B1 123.61(18) . . ?
C42 C41 B1 121.98(17) . . ?
F42 C42 C43 116.2(2) . . ?
F42 C42 C41 119.54(18) . . ?
C43 C42 C41 124.2(2) . . ?
F43 C43 C44 119.9(2) . . ?
F43 C43 C42 121.0(3) . . ?
C44 C43 C42 119.1(2) . . ?
F44 C44 C45 119.5(3) . . ?
F44 C44 C43 120.8(3) . . ?
C45 C44 C43 119.7(2) . . ?
F45 C45 C44 120.5(2) . . ?
F45 C45 C46 120.2(2) . . ?
C44 C45 C46 119.3(2) . . ?
F46 C46 C41 120.25(18) . . ?
F46 C46 C45 115.7(2) . . ?
C41 C46 C45 124.1(2) . . ?
C52 C51 C56 117.5(2) . . ?
C52 C51 C1 123.0(2) . . ?
C56 C51 C1 119.55(19) . . ?
C53 C52 C51 120.6(2) . . ?
C53 C52 H52 119.7 . . ?
C51 C52 H52 119.7 . . ?
C54 C53 C52 121.0(3) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C53 C54 C55 119.2(2) . . ?
C53 C54 H54 120.4 . . ?
C55 C54 H54 120.4 . . ?
C54 C55 C56 120.9(3) . . ?
C54 C55 H55 119.5 . . ?
C56 C55 H55 119.5 . . ?
C55 C56 C51 120.8(2) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?

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
C4 P1 B1 C41 124.67(14) . . . . ?
C11 P1 B1 C41 -126.13(14) . . . . ?
C21 P1 B1 C41 12.82(15) . . . . ?
C4 P1 B1 C3 5.68(10) . . . . ?
C11 P1 B1 C3 114.88(13) . . . . ?
C21 P1 B1 C3 -106.17(11) . . . . ?
C4 P1 B1 C31 -100.02(16) . . . . ?
C11 P1 B1 C31 9.2(2) . . . . ?
C21 P1 B1 C31 148.13(15) . . . . ?
C11 P1 C4 C3 -141.79(13) . . . . ?
C21 P1 C4 C3 95.91(14) . . . . ?
B1 P1 C4 C3 -6.70(12) . . . . ?
C11 P1 C4 C5 31.2(2) . . . . ?
C21 P1 C4 C5 -91.1(2) . . . . ?
B1 P1 C4 C5 166.3(2) . . . . ?
C5 C4 C3 C2 8.0(3) . . . . ?
P1 C4 C3 C2 -178.46(16) . . . . ?
C5 C4 C3 B1 -164.6(2) . . . . ?
P1 C4 C3 B1 9.01(17) . . . . ?
C41 B1 C3 C4 -108.0(2) . . . . ?
C31 B1 C3 C4 109.67(18) . . . . ?
P1 B1 C3 C4 -7.73(14) . . . . ?
C41 B1 C3 C2 79.6(2) . . . . ?
C31 B1 C3 C2 -62.8(2) . . . . ?
P1 B1 C3 C2 179.84(18) . . . . ?
C4 C3 C2 C1 177.7(2) . . . . ?
B1 C3 C2 C1 -11.1(3) . . . . ?
C3 C2 C1 C51 -177.5(2) . . . . ?
C3 C4 C5 C6 -57.9(3) . . . . ?
P1 C4 C5 C6 131.0(2) . . . . ?
C3 C4 C5 C7 116.7(2) . . . . ?
P1 C4 C5 C7 -54.4(3) . . . . ?
C4 P1 C11 C16 111.54(17) . . . . ?
C21 P1 C11 C16 -121.35(17) . . . . ?
B1 P1 C11 C16 18.0(2) . . . . ?
C4 P1 C11 C12 -67.08(18) . . . . ?
C21 P1 C11 C12 60.03(18) . . . . ?
B1 P1 C11 C12 -160.62(15) . . . . ?
C16 C11 C12 C13 -3.4(3) . . . . ?
P1 C11 C12 C13 175.30(17) . . . . ?
C16 C11 C12 C17 175.7(2) . . . . ?
P1 C11 C12 C17 -5.6(3) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C17 C12 C13 C14 -178.2(2) . . . . ?
C12 C13 C14 C15 1.5(4) . . . . ?
C12 C13 C14 C18 -178.4(3) . . . . ?
C13 C14 C15 C16 -1.5(4) . . . . ?
C18 C14 C15 C16 178.4(3) . . . . ?
C14 C15 C16 C11 -0.9(3) . . . . ?
C14 C15 C16 C19 176.2(2) . . . . ?
C12 C11 C16 C15 3.3(3) . . . . ?
P1 C11 C16 C15 -175.27(16) . . . . ?
C12 C11 C16 C19 -173.5(2) . . . . ?
P1 C11 C16 C19 7.9(3) . . . . ?
C4 P1 C21 C22 3.2(2) . . . . ?
C11 P1 C21 C22 -123.29(17) . . . . ?
B1 P1 C21 C22 84.54(18) . . . . ?
C4 P1 C21 C26 -169.25(14) . . . . ?
C11 P1 C21 C26 64.23(16) . . . . ?
B1 P1 C21 C26 -87.95(15) . . . . ?
C26 C21 C22 C23 -0.2(3) . . . . ?
P1 C21 C22 C23 -172.45(16) . . . . ?
C26 C21 C22 C27 179.7(2) . . . . ?
P1 C21 C22 C27 7.4(3) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C27 C22 C23 C24 -179.3(2) . . . . ?
C22 C23 C24 C25 -1.0(3) . . . . ?
C22 C23 C24 C28 178.2(2) . . . . ?
C23 C24 C25 C26 1.1(3) . . . . ?
C28 C24 C25 C26 -178.1(2) . . . . ?
C24 C25 C26 C21 -0.8(3) . . . . ?
C24 C25 C26 C29 178.64(19) . . . . ?
C22 C21 C26 C25 0.3(3) . . . . ?
P1 C21 C26 C25 173.34(15) . . . . ?
C22 C21 C26 C29 -179.09(19) . . . . ?
P1 C21 C26 C29 -6.1(3) . . . . ?
C41 B1 C31 C32 164.33(17) . . . . ?
C3 B1 C31 C32 -52.2(2) . . . . ?
P1 B1 C31 C32 34.8(2) . . . . ?
C41 B1 C31 C36 -23.6(3) . . . . ?
C3 B1 C31 C36 119.8(2) . . . . ?
P1 B1 C31 C36 -153.19(16) . . . . ?
C36 C31 C32 F32 -179.30(17) . . . . ?
B1 C31 C32 F32 -6.5(3) . . . . ?
C36 C31 C32 C33 2.5(3) . . . . ?
B1 C31 C32 C33 175.28(18) . . . . ?
F32 C32 C33 F33 -0.6(3) . . . . ?
C31 C32 C33 F33 177.75(18) . . . . ?
F32 C32 C33 C34 179.66(18) . . . . ?
C31 C32 C33 C34 -2.0(3) . . . . ?
F33 C33 C34 F34 2.4(3) . . . . ?
C32 C33 C34 F34 -177.81(18) . . . . ?
F33 C33 C34 C35 -179.27(19) . . . . ?
C32 C33 C34 C35 0.5(3) . . . . ?
F34 C34 C35 F35 -0.9(3) . . . . ?
C33 C34 C35 F35 -179.26(19) . . . . ?
F34 C34 C35 C36 178.63(18) . . . . ?
C33 C34 C35 C36 0.3(3) . . . . ?
F35 C35 C36 F36 1.2(3) . . . . ?
C34 C35 C36 F36 -178.39(18) . . . . ?
F35 C35 C36 C31 179.87(18) . . . . ?
C34 C35 C36 C31 0.3(3) . . . . ?
C32 C31 C36 F36 177.04(17) . . . . ?
B1 C31 C36 F36 4.3(3) . . . . ?
C32 C31 C36 C35 -1.6(3) . . . . ?
B1 C31 C36 C35 -174.29(19) . . . . ?
C3 B1 C41 C46 2.2(3) . . . . ?
C31 B1 C41 C46 141.35(19) . . . . ?
P1 B1 C41 C46 -82.6(2) . . . . ?
C3 B1 C41 C42 170.37(18) . . . . ?
C31 B1 C41 C42 -50.5(3) . . . . ?
P1 B1 C41 C42 85.6(2) . . . . ?
C46 C41 C42 F42 -179.11(18) . . . . ?
B1 C41 C42 F42 11.6(3) . . . . ?
C46 C41 C42 C43 3.3(3) . . . . ?
B1 C41 C42 C43 -166.0(2) . . . . ?
F42 C42 C43 F43 -0.2(3) . . . . ?
C41 C42 C43 F43 177.4(2) . . . . ?
F42 C42 C43 C44 -178.4(2) . . . . ?
C41 C42 C43 C44 -0.8(4) . . . . ?
F43 C43 C44 F44 -0.7(4) . . . . ?
C42 C43 C44 F44 177.6(2) . . . . ?
F43 C43 C44 C45 179.6(2) . . . . ?
C42 C43 C44 C45 -2.2(4) . . . . ?
F44 C44 C45 F45 0.2(4) . . . . ?
C43 C44 C45 F45 179.9(2) . . . . ?
F44 C44 C45 C46 -177.5(2) . . . . ?
C43 C44 C45 C46 2.3(4) . . . . ?
C42 C41 C46 F46 178.49(19) . . . . ?
B1 C41 C46 F46 -12.4(3) . . . . ?
C42 C41 C46 C45 -3.2(3) . . . . ?
B1 C41 C46 C45 165.9(2) . . . . ?
F45 C45 C46 F46 1.3(3) . . . . ?
C44 C45 C46 F46 178.9(2) . . . . ?
F45 C45 C46 C41 -177.0(2) . . . . ?
C44 C45 C46 C41 0.6(4) . . . . ?
C2 C1 C51 C52 11.5(4) . . . . ?
C2 C1 C51 C56 -169.3(2) . . . . ?
C56 C51 C52 C53 -0.1(4) . . . . ?
C1 C51 C52 C53 179.0(2) . . . . ?
C51 C52 C53 C54 0.3(5) . . . . ?
C52 C53 C54 C55 -0.5(5) . . . . ?
C53 C54 C55 C56 0.5(5) . . . . ?
C54 C55 C56 C51 -0.3(5) . . . . ?
C52 C51 C56 C55 0.1(4) . . . . ?
C1 C51 C56 C55 -179.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        67.43
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.037
_database_code_depnum_ccdc_archive 'CCDC 1016762'
#######################################################################
#
#                 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_erk7225

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H30 B F10 P'
_chemical_formula_weight         718.40

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'
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           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1386(2)
_cell_length_b                   10.9523(2)
_cell_length_c                   16.0070(4)
_cell_angle_alpha                94.7040(10)
_cell_angle_beta                 90.0600(10)
_cell_angle_gamma                104.481(2)
_cell_volume                     1714.74(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    4413
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             736
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9576
_exptl_absorpt_correction_T_max  0.9730
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.12
_diffrn_reflns_theta_max         26.37
_reflns_number_total             6788
_reflns_number_gt                6089
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'


_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)+(0.0495P)²+0.9861P] 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         6788
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1291
_refine_ls_wR_factor_gt          0.1236
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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 0.28842(4) 0.25289(4) 0.31867(3) 0.03204(13) Uani 1 1 d . . .
B1 B 0.4548(2) 0.23625(18) 0.25360(13) 0.0347(4) Uani 1 1 d . . .
C4 C 0.34858(18) 0.40741(16) 0.28293(11) 0.0345(4) Uani 1 1 d . . .
C3 C 0.45731(18) 0.38339(16) 0.24013(11) 0.0352(4) Uani 1 1 d . . .
C2 C 0.55221(19) 0.47042(17) 0.19070(12) 0.0402(4) Uani 1 1 d . . .
H2 H 0.5511 0.5563 0.1961 0.048 Uiso 1 1 calc R . .
C1 C 0.6398(2) 0.43532(18) 0.13864(12) 0.0412(4) Uani 1 1 d . . .
H1 H 0.6354 0.3483 0.1324 0.049 Uiso 1 1 calc R . .
C5 C 0.28686(18) 0.51530(16) 0.29513(11) 0.0354(4) Uani 1 1 d . . .
C6 C 0.1940(3) 0.5167(2) 0.35822(18) 0.0652(7) Uani 1 1 d . . .
H6 H 0.1825 0.4550 0.3970 0.078 Uiso 1 1 calc R . .
C7 C 0.1115(3) 0.6116(2) 0.36725(16) 0.0553(6) Uani 1 1 d . . .
H7A H 0.0925 0.6276 0.4266 0.066 Uiso 1 1 calc R . .
H7B H 0.0243 0.5780 0.3369 0.066 Uiso 1 1 calc R . .
C8 C 0.1852(3) 0.7335(2) 0.33347(19) 0.0718(8) Uani 1 1 d . . .
H8A H 0.2631 0.7754 0.3706 0.086 Uiso 1 1 calc R . .
H8B H 0.1238 0.7898 0.3325 0.086 Uiso 1 1 calc R . .
C9 C 0.2347(3) 0.7111(2) 0.24639(18) 0.0657(7) Uani 1 1 d . . .
H9A H 0.1560 0.6801 0.2079 0.079 Uiso 1 1 calc R . .
H9B H 0.2884 0.7915 0.2281 0.079 Uiso 1 1 calc R . .
C10 C 0.3199(3) 0.6176(3) 0.24192(16) 0.0720(8) Uani 1 1 d . . .
H10A H 0.3161 0.5807 0.1838 0.086 Uiso 1 1 calc R . .
H10B H 0.4145 0.6643 0.2545 0.086 Uiso 1 1 calc R . .
C11 C 0.28168(18) 0.25565(16) 0.43221(11) 0.0351(4) Uani 1 1 d . . .
C12 C 0.3920(2) 0.33015(19) 0.47974(13) 0.0478(5) Uani 1 1 d . . .
H12 H 0.4701 0.3735 0.4529 0.057 Uiso 1 1 calc R . .
C13 C 0.3869(3) 0.3406(2) 0.56615(15) 0.0601(6) Uani 1 1 d . . .
H13 H 0.4613 0.3916 0.5981 0.072 Uiso 1 1 calc R . .
C14 C 0.2731(3) 0.2763(2) 0.60562(14) 0.0623(6) Uani 1 1 d . . .
H14 H 0.2698 0.2842 0.6645 0.075 Uiso 1 1 calc R . .
C15 C 0.1639(3) 0.2005(2) 0.55935(14) 0.0590(6) Uani 1 1 d . . .
H15 H 0.0869 0.1560 0.5867 0.071 Uiso 1 1 calc R . .
C16 C 0.1676(2) 0.1898(2) 0.47238(13) 0.0442(4) Uani 1 1 d . . .
H16 H 0.0932 0.1381 0.4408 0.053 Uiso 1 1 calc R . .
C21 C 0.12410(18) 0.16314(16) 0.27732(11) 0.0342(4) Uani 1 1 d . . .
C22 C 0.0255(2) 0.21732(19) 0.24737(13) 0.0453(4) Uani 1 1 d . . .
H22 H 0.0404 0.3058 0.2507 0.054 Uiso 1 1 calc R . .
C23 C -0.0953(2) 0.1406(2) 0.21253(15) 0.0538(5) Uani 1 1 d . . .
H23 H -0.1623 0.1775 0.1927 0.065 Uiso 1 1 calc R . .
C24 C -0.1181(2) 0.0108(2) 0.20679(14) 0.0528(5) Uani 1 1 d . . .
H24 H -0.2002 -0.0405 0.1830 0.063 Uiso 1 1 calc R . .
C25 C -0.0205(2) -0.0434(2) 0.23589(16) 0.0555(6) Uani 1 1 d . . .
H25 H -0.0360 -0.1320 0.2322 0.067 Uiso 1 1 calc R . .
C26 C 0.1005(2) 0.03203(18) 0.27066(14) 0.0473(5) Uani 1 1 d . . .
H26 H 0.1672 -0.0056 0.2899 0.057 Uiso 1 1 calc R . .
C51 C 0.7462(2) 0.5188(2) 0.08809(13) 0.0478(5) Uani 1 1 d . . .
C52 C 0.7460(4) 0.6576(2) 0.1029(2) 0.0864(10) Uani 1 1 d . . .
H52A H 0.6566 0.6680 0.0889 0.130 Uiso 1 1 calc R . .
H52B H 0.8134 0.7072 0.0679 0.130 Uiso 1 1 calc R . .
H52C H 0.7680 0.6863 0.1614 0.130 Uiso 1 1 calc R . .
C53 C 0.8846(3) 0.4996(4) 0.1128(2) 0.0954(11) Uani 1 1 d . . .
H53A H 0.9033 0.5260 0.1719 0.143 Uiso 1 1 calc R . .
H53B H 0.9549 0.5498 0.0798 0.143 Uiso 1 1 calc R . .
H53C H 0.8836 0.4109 0.1024 0.143 Uiso 1 1 calc R . .
C54 C 0.7192(3) 0.4775(3) -0.00509(15) 0.0685(7) Uani 1 1 d . . .
H54A H 0.7151 0.3881 -0.0150 0.103 Uiso 1 1 calc R . .
H54B H 0.7921 0.5257 -0.0373 0.103 Uiso 1 1 calc R . .
H54C H 0.6332 0.4926 -0.0222 0.103 Uiso 1 1 calc R . .
C31 C 0.56426(18) 0.20824(17) 0.31867(12) 0.0375(4) Uani 1 1 d . . .
F32 F 0.73624(13) 0.39864(12) 0.30944(8) 0.0579(3) Uani 1 1 d . . .
C32 C 0.6915(2) 0.28628(18) 0.34204(12) 0.0417(4) Uani 1 1 d . . .
F33 F 0.90277(13) 0.33525(14) 0.41547(9) 0.0647(4) Uani 1 1 d . . .
C33 C 0.7801(2) 0.2558(2) 0.39745(13) 0.0470(5) Uani 1 1 d . . .
F34 F 0.83160(14) 0.11069(15) 0.48508(9) 0.0656(4) Uani 1 1 d . . .
C34 C 0.7448(2) 0.1429(2) 0.43311(13) 0.0483(5) Uani 1 1 d . . .
F35 F 0.58296(14) -0.04924(13) 0.44684(10) 0.0646(4) Uani 1 1 d . . .
C35 C 0.6187(2) 0.06230(19) 0.41348(14) 0.0470(5) Uani 1 1 d . . .
F36 F 0.41023(11) 0.01471(11) 0.34299(9) 0.0536(3) Uani 1 1 d . . .
C36 C 0.53283(19) 0.09713(18) 0.35933(13) 0.0419(4) Uani 1 1 d . . .
C41 C 0.41430(18) 0.13456(17) 0.17073(12) 0.0373(4) Uani 1 1 d . . .
F42 F 0.56616(13) 0.00769(12) 0.19945(9) 0.0595(4) Uani 1 1 d . . .
C42 C 0.4645(2) 0.02842(18) 0.15283(13) 0.0440(4) Uani 1 1 d . . .
F43 F 0.47169(17) -0.16302(13) 0.07569(10) 0.0715(4) Uani 1 1 d . . .
C43 C 0.4178(2) -0.06286(19) 0.08758(14) 0.0505(5) Uani 1 1 d . . .
F44 F 0.27020(19) -0.13865(14) -0.02899(10) 0.0808(5) Uani 1 1 d . . .
C44 C 0.3161(3) -0.0507(2) 0.03488(14) 0.0553(6) Uani 1 1 d . . .
F45 F 0.16671(18) 0.06819(15) -0.00461(9) 0.0749(4) Uani 1 1 d . . .
C45 C 0.2648(2) 0.0537(2) 0.04681(13) 0.0509(5) Uani 1 1 d . . .
F46 F 0.26124(13) 0.24412(11) 0.11841(7) 0.0523(3) Uani 1 1 d . . .
C46 C 0.3158(2) 0.14377(18) 0.11250(12) 0.0417(4) 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
P1 C4 1.7907(17) . ?
P1 C21 1.8033(18) . ?
P1 C11 1.8168(19) . ?
P1 B1 2.022(2) . ?
B1 C31 1.622(3) . ?
B1 C3 1.637(3) . ?
B1 C41 1.642(3) . ?
C4 C3 1.368(3) . ?
C4 C5 1.469(2) . ?
C3 C2 1.458(2) . ?
C2 C1 1.323(3) . ?
C2 H2 0.9400 . ?
C1 C51 1.511(3) . ?
C1 H1 0.9400 . ?
C5 C6 1.383(3) . ?
C5 C10 1.436(3) . ?
C6 C7 1.487(3) . ?
C6 H6 0.9400 . ?
C7 C8 1.501(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C8 C9 1.504(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 C10 1.493(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 C16 1.390(3) . ?
C11 C12 1.391(3) . ?
C12 C13 1.381(3) . ?
C12 H12 0.9400 . ?
C13 C14 1.377(4) . ?
C13 H13 0.9400 . ?
C14 C15 1.379(4) . ?
C14 H14 0.9400 . ?
C15 C16 1.389(3) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C21 C22 1.387(3) . ?
C21 C26 1.390(3) . ?
C22 C23 1.387(3) . ?
C22 H22 0.9400 . ?
C23 C24 1.377(3) . ?
C23 H23 0.9400 . ?
C24 C25 1.374(3) . ?
C24 H24 0.9400 . ?
C25 C26 1.383(3) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C51 C52 1.520(3) . ?
C51 C53 1.526(4) . ?
C51 C54 1.527(3) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C31 C32 1.389(3) . ?
C31 C36 1.394(3) . ?
F32 C32 1.349(2) . ?
C32 C33 1.379(3) . ?
F33 C33 1.343(2) . ?
C33 C34 1.370(3) . ?
F34 C34 1.339(2) . ?
C34 C35 1.379(3) . ?
F35 C35 1.340(2) . ?
C35 C36 1.368(3) . ?
F36 C36 1.352(2) . ?
C41 C42 1.391(3) . ?
C41 C46 1.393(3) . ?
F42 C42 1.347(2) . ?
C42 C43 1.380(3) . ?
F43 C43 1.343(2) . ?
C43 C44 1.370(3) . ?
F44 C44 1.343(2) . ?
C44 C45 1.369(3) . ?
F45 C45 1.338(3) . ?
C45 C46 1.386(3) . ?
F46 C46 1.345(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
C4 P1 C21 115.71(8) . . ?
C4 P1 C11 112.75(8) . . ?
C21 P1 C11 107.25(8) . . ?
C4 P1 B1 77.75(8) . . ?
C21 P1 B1 117.73(8) . . ?
C11 P1 B1 123.05(9) . . ?
C31 B1 C3 118.77(15) . . ?
C31 B1 C41 115.67(15) . . ?
C3 B1 C41 116.31(15) . . ?
C31 B1 P1 107.97(13) . . ?
C3 B1 P1 80.11(11) . . ?
C41 B1 P1 111.76(12) . . ?
C3 C4 C5 135.43(16) . . ?
C3 C4 P1 96.49(12) . . ?
C5 C4 P1 127.98(13) . . ?
C4 C3 C2 126.65(16) . . ?
C4 C3 B1 105.65(15) . . ?
C2 C3 B1 127.68(16) . . ?
C1 C2 C3 123.68(17) . . ?
C1 C2 H2 118.2 . . ?
C3 C2 H2 118.2 . . ?
C2 C1 C51 127.59(18) . . ?
C2 C1 H1 116.2 . . ?
C51 C1 H1 116.2 . . ?
C6 C5 C10 119.85(18) . . ?
C6 C5 C4 119.08(16) . . ?
C10 C5 C4 121.07(17) . . ?
C5 C6 C7 122.7(2) . . ?
C5 C6 H6 118.6 . . ?
C7 C6 H6 118.6 . . ?
C6 C7 C8 111.01(19) . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 C9 111.4(2) . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C8 112.2(2) . . ?
C10 C9 H9A 109.2 . . ?
C8 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C8 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C5 C10 C9 118.3(2) . . ?
C5 C10 H10A 107.7 . . ?
C9 C10 H10A 107.7 . . ?
C5 C10 H10B 107.7 . . ?
C9 C10 H10B 107.7 . . ?
H10A C10 H10B 107.1 . . ?
C16 C11 C12 119.52(18) . . ?
C16 C11 P1 121.79(14) . . ?
C12 C11 P1 118.63(14) . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 119.8(2) . . ?
C15 C16 H16 120.1 . . ?
C11 C16 H16 120.1 . . ?
C22 C21 C26 119.04(17) . . ?
C22 C21 P1 123.85(14) . . ?
C26 C21 P1 116.97(14) . . ?
C23 C22 C21 119.86(19) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 120.6(2) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 119.81(19) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.2(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.50(19) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C1 C51 C52 112.24(19) . . ?
C1 C51 C53 107.52(19) . . ?
C52 C51 C53 110.4(3) . . ?
C1 C51 C54 109.38(18) . . ?
C52 C51 C54 108.7(2) . . ?
C53 C51 C54 108.6(2) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C32 C31 C36 112.99(17) . . ?
C32 C31 B1 126.98(16) . . ?
C36 C31 B1 120.01(16) . . ?
F32 C32 C33 115.78(17) . . ?
F32 C32 C31 120.37(17) . . ?
C33 C32 C31 123.85(18) . . ?
F33 C33 C34 119.50(19) . . ?
F33 C33 C32 120.27(19) . . ?
C34 C33 C32 120.21(18) . . ?
F34 C34 C33 120.72(19) . . ?
F34 C34 C35 120.6(2) . . ?
C33 C34 C35 118.65(19) . . ?
F35 C35 C36 121.16(19) . . ?
F35 C35 C34 119.55(19) . . ?
C36 C35 C34 119.29(19) . . ?
F36 C36 C35 116.61(17) . . ?
F36 C36 C31 118.43(17) . . ?
C35 C36 C31 124.93(18) . . ?
C42 C41 C46 112.71(17) . . ?
C42 C41 B1 125.82(17) . . ?
C46 C41 B1 121.35(16) . . ?
F42 C42 C43 114.34(18) . . ?
F42 C42 C41 121.15(18) . . ?
C43 C42 C41 124.5(2) . . ?
F43 C43 C44 120.13(19) . . ?
F43 C43 C42 120.3(2) . . ?
C44 C43 C42 119.6(2) . . ?
F44 C44 C45 120.6(2) . . ?
F44 C44 C43 120.1(2) . . ?
C45 C44 C43 119.24(19) . . ?
F45 C45 C44 120.18(19) . . ?
F45 C45 C46 120.6(2) . . ?
C44 C45 C46 119.2(2) . . ?
F46 C46 C45 115.07(19) . . ?
F46 C46 C41 120.34(17) . . ?
C45 C46 C41 124.58(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
C4 P1 B1 C31 116.62(13) . . . . ?
C21 P1 B1 C31 -130.58(12) . . . . ?
C11 P1 B1 C31 7.30(16) . . . . ?
C4 P1 B1 C3 -0.58(10) . . . . ?
C21 P1 B1 C3 112.22(11) . . . . ?
C11 P1 B1 C3 -109.90(11) . . . . ?
C4 P1 B1 C41 -115.09(14) . . . . ?
C21 P1 B1 C41 -2.29(16) . . . . ?
C11 P1 B1 C41 135.59(13) . . . . ?
C21 P1 C4 C3 -114.40(13) . . . . ?
C11 P1 C4 C3 121.62(12) . . . . ?
B1 P1 C4 C3 0.69(12) . . . . ?
C21 P1 C4 C5 62.22(18) . . . . ?
C11 P1 C4 C5 -61.76(18) . . . . ?
B1 P1 C4 C5 177.30(18) . . . . ?
C5 C4 C3 C2 1.1(3) . . . . ?
P1 C4 C3 C2 177.29(16) . . . . ?
C5 C4 C3 B1 -177.1(2) . . . . ?
P1 C4 C3 B1 -0.86(15) . . . . ?
C31 B1 C3 C4 -104.38(18) . . . . ?
C41 B1 C3 C4 110.25(17) . . . . ?
P1 B1 C3 C4 0.77(13) . . . . ?
C31 B1 C3 C2 77.5(2) . . . . ?
C41 B1 C3 C2 -67.9(2) . . . . ?
P1 B1 C3 C2 -177.35(18) . . . . ?
C4 C3 C2 C1 -167.2(2) . . . . ?
B1 C3 C2 C1 10.5(3) . . . . ?
C3 C2 C1 C51 -176.84(19) . . . . ?
C3 C4 C5 C6 -165.6(2) . . . . ?
P1 C4 C5 C6 19.2(3) . . . . ?
C3 C4 C5 C10 15.4(3) . . . . ?
P1 C4 C5 C10 -159.8(2) . . . . ?
C10 C5 C6 C7 8.3(4) . . . . ?
C4 C5 C6 C7 -170.8(2) . . . . ?
C5 C6 C7 C8 -28.7(4) . . . . ?
C6 C7 C8 C9 50.8(3) . . . . ?
C7 C8 C9 C10 -54.4(4) . . . . ?
C6 C5 C10 C9 -10.7(4) . . . . ?
C4 C5 C10 C9 168.3(2) . . . . ?
C8 C9 C10 C5 34.0(4) . . . . ?
C4 P1 C11 C16 132.25(16) . . . . ?
C21 P1 C11 C16 3.73(18) . . . . ?
B1 P1 C11 C16 -137.84(15) . . . . ?
C4 P1 C11 C12 -45.06(18) . . . . ?
C21 P1 C11 C12 -173.58(15) . . . . ?
B1 P1 C11 C12 44.85(19) . . . . ?
C16 C11 C12 C13 -1.3(3) . . . . ?
P1 C11 C12 C13 176.05(18) . . . . ?
C11 C12 C13 C14 0.6(4) . . . . ?
C12 C13 C14 C15 0.5(4) . . . . ?
C13 C14 C15 C16 -0.8(4) . . . . ?
C14 C15 C16 C11 0.0(4) . . . . ?
C12 C11 C16 C15 1.0(3) . . . . ?
P1 C11 C16 C15 -176.26(17) . . . . ?
C4 P1 C21 C22 -24.2(2) . . . . ?
C11 P1 C21 C22 102.61(17) . . . . ?
B1 P1 C21 C22 -113.45(17) . . . . ?
C4 P1 C21 C26 151.52(15) . . . . ?
C11 P1 C21 C26 -81.68(17) . . . . ?
B1 P1 C21 C26 62.26(18) . . . . ?
C26 C21 C22 C23 0.9(3) . . . . ?
P1 C21 C22 C23 176.54(16) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C22 C23 C24 C25 0.1(4) . . . . ?
C23 C24 C25 C26 -0.2(4) . . . . ?
C24 C25 C26 C21 0.7(4) . . . . ?
C22 C21 C26 C25 -1.0(3) . . . . ?
P1 C21 C26 C25 -176.95(18) . . . . ?
C2 C1 C51 C52 0.4(3) . . . . ?
C2 C1 C51 C53 121.9(3) . . . . ?
C2 C1 C51 C54 -120.3(2) . . . . ?
C3 B1 C31 C32 -26.2(3) . . . . ?
C41 B1 C31 C32 119.4(2) . . . . ?
P1 B1 C31 C32 -114.55(18) . . . . ?
C3 B1 C31 C36 152.18(18) . . . . ?
C41 B1 C31 C36 -62.2(2) . . . . ?
P1 B1 C31 C36 63.8(2) . . . . ?
C36 C31 C32 F32 -178.83(18) . . . . ?
B1 C31 C32 F32 -0.4(3) . . . . ?
C36 C31 C32 C33 2.1(3) . . . . ?
B1 C31 C32 C33 -179.46(19) . . . . ?
F32 C32 C33 F33 -0.6(3) . . . . ?
C31 C32 C33 F33 178.53(19) . . . . ?
F32 C32 C33 C34 -179.15(19) . . . . ?
C31 C32 C33 C34 0.0(3) . . . . ?
F33 C33 C34 F34 -0.6(3) . . . . ?
C32 C33 C34 F34 178.01(19) . . . . ?
F33 C33 C34 C35 -179.65(19) . . . . ?
C32 C33 C34 C35 -1.1(3) . . . . ?
F34 C34 C35 F35 0.0(3) . . . . ?
C33 C34 C35 F35 179.1(2) . . . . ?
F34 C34 C35 C36 -179.15(19) . . . . ?
C33 C34 C35 C36 -0.1(3) . . . . ?
F35 C35 C36 F36 1.3(3) . . . . ?
C34 C35 C36 F36 -179.49(19) . . . . ?
F35 C35 C36 C31 -176.70(19) . . . . ?
C34 C35 C36 C31 2.5(3) . . . . ?
C32 C31 C36 F36 178.64(17) . . . . ?
B1 C31 C36 F36 0.1(3) . . . . ?
C32 C31 C36 C35 -3.4(3) . . . . ?
B1 C31 C36 C35 178.09(19) . . . . ?
C31 B1 C41 C42 0.6(3) . . . . ?
C3 B1 C41 C42 147.01(18) . . . . ?
P1 B1 C41 C42 -123.51(17) . . . . ?
C31 B1 C41 C46 176.33(16) . . . . ?
C3 B1 C41 C46 -37.2(2) . . . . ?
P1 B1 C41 C46 52.3(2) . . . . ?
C46 C41 C42 F42 176.07(17) . . . . ?
B1 C41 C42 F42 -7.9(3) . . . . ?
C46 C41 C42 C43 -3.5(3) . . . . ?
B1 C41 C42 C43 172.60(19) . . . . ?
F42 C42 C43 F43 1.1(3) . . . . ?
C41 C42 C43 F43 -179.31(19) . . . . ?
F42 C42 C43 C44 -178.81(19) . . . . ?
C41 C42 C43 C44 0.8(3) . . . . ?
F43 C43 C44 F44 -0.2(3) . . . . ?
C42 C43 C44 F44 179.8(2) . . . . ?
F43 C43 C44 C45 -178.4(2) . . . . ?
C42 C43 C44 C45 1.5(3) . . . . ?
F44 C44 C45 F45 0.9(3) . . . . ?
C43 C44 C45 F45 179.1(2) . . . . ?
F44 C44 C45 C46 -179.0(2) . . . . ?
C43 C44 C45 C46 -0.7(3) . . . . ?
F45 C45 C46 F46 -1.1(3) . . . . ?
C44 C45 C46 F46 178.77(19) . . . . ?
F45 C45 C46 C41 177.71(19) . . . . ?
C44 C45 C46 C41 -2.4(3) . . . . ?
C42 C41 C46 F46 -176.93(16) . . . . ?
B1 C41 C46 F46 6.8(3) . . . . ?
C42 C41 C46 C45 4.3(3) . . . . ?
B1 C41 C46 C45 -171.96(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.041
_database_code_depnum_ccdc_archive 'CCDC 1016763'
#######################################################################
#
#                 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_erk7223

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H26 B F10 P'
_chemical_formula_weight         738.39

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'
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                   12.0744(3)
_cell_length_b                   28.1047(6)
_cell_length_c                   11.3117(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.3950(10)
_cell_angle_gamma                90.00
_cell_volume                     3787.11(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    6337
_cell_measurement_theta_min      4.08
_cell_measurement_theta_max      28.28

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9498
_exptl_absorpt_correction_T_max  0.9882
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_monochromator  'Montel mirror'
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17587
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_av_sigmaI/netI    0.0404
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.20
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6486
_reflns_number_gt                5195
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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. 

 One CH2-CH2 part disordered over two positions was found in 
 the asymmetrical unit. Several restraints (SADI, SAME, ISOR and SIMU) were
 used in order to improve refinement stability. 

 A badly disordered dichloromethane molecule was found in the asymmetrical
 unit and could not be satisfactorily refined. The program SQUEEZE (A. L. 
 Spek J. Appl. Cryst., 2003, 36, 7-13) was therefore used to remove 
 mathematically the effect of the solvent. The quoted formula and derived 
 parameters are not included the squeezed solvent molecule.  
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.639 0.250 0.041 284 29 ' '
2 0.361 0.750 0.014 284 29 ' '

_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)+(0.1052P)²+4.6107P] 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         6486
_refine_ls_number_parameters     488
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0739
_refine_ls_wR_factor_ref         0.2118
_refine_ls_wR_factor_gt          0.1972
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.066
_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 0.17544(7) 0.15042(3) 0.52752(7) 0.0361(2) Uani 1 1 d . . .
B1 B 0.2716(3) 0.09114(13) 0.5424(3) 0.0362(8) Uani 1 1 d . . .
C4 C 0.1487(3) 0.12610(11) 0.6662(3) 0.0381(7) Uani 1 1 d . . .
C3 C 0.2197(3) 0.08729(11) 0.6662(3) 0.0358(7) Uani 1 1 d . . .
C2 C 0.2454(3) 0.05119(12) 0.7589(3) 0.0437(8) Uani 1 1 d . . .
H2 H 0.2021 0.0502 0.8208 0.052 Uiso 1 1 calc R . .
C1 C 0.3271(3) 0.01950(12) 0.7600(3) 0.0443(8) Uani 1 1 d . . .
H1 H 0.3672 0.0207 0.6955 0.053 Uiso 1 1 calc R . .
C5 C 0.0734(3) 0.14303(12) 0.7453(3) 0.0393(7) Uani 1 1 d . A .
C6 C -0.0068(3) 0.17579(13) 0.7060(3) 0.0495(9) Uani 1 1 d . A .
H6 H -0.0098 0.1879 0.6281 0.059 Uiso 1 1 calc R . .
C7 C -0.0908(3) 0.19394(14) 0.7791(3) 0.0537(9) Uani 1 1 d DU . .
H7A H -0.1646 0.1964 0.7285 0.064 Uiso 0.811(12) 1 calc PR A 1
H7B H -0.0686 0.2258 0.8097 0.064 Uiso 0.811(12) 1 calc PR A 1
H7C H -0.1017 0.2281 0.7647 0.064 Uiso 0.189(12) 1 calc PR A 2
H7D H -0.1629 0.1781 0.7528 0.064 Uiso 0.189(12) 1 calc PR A 2
C10 C 0.0825(4) 0.12238(16) 0.8686(3) 0.0580(10) Uani 1 1 d DU . .
H10A H 0.1619 0.1213 0.9048 0.070 Uiso 0.811(12) 1 calc PR A 1
H10B H 0.0549 0.0895 0.8618 0.070 Uiso 0.811(12) 1 calc PR A 1
H10C H 0.1464 0.1367 0.9212 0.070 Uiso 0.189(12) 1 calc PR A 2
H10D H 0.0953 0.0880 0.8656 0.070 Uiso 0.189(12) 1 calc PR A 2
C8 C -0.0984(5) 0.1603(2) 0.8849(5) 0.0633(18) Uani 0.811(12) 1 d PDU A 1
H8A H -0.1435 0.1752 0.9394 0.076 Uiso 0.811(12) 1 calc PR A 1
H8B H -0.1354 0.1306 0.8550 0.076 Uiso 0.811(12) 1 calc PR A 1
C9 C 0.0183(6) 0.1495(3) 0.9521(5) 0.0693(19) Uani 0.811(12) 1 d PDU A 1
H9A H 0.0130 0.1303 1.0233 0.083 Uiso 0.811(12) 1 calc PR A 1
H9B H 0.0574 0.1792 0.9780 0.083 Uiso 0.811(12) 1 calc PR A 1
C8A C -0.056(2) 0.1857(8) 0.9109(13) 0.066(8) Uani 0.189(12) 1 d PDU A 2
H8C H -0.1167 0.1936 0.9551 0.079 Uiso 0.189(12) 1 calc PR A 2
H8D H 0.0104 0.2048 0.9424 0.079 Uiso 0.189(12) 1 calc PR A 2
C9A C -0.0285(19) 0.1323(8) 0.920(2) 0.063(6) Uani 0.189(12) 1 d PDU A 2
H9C H -0.0905 0.1142 0.8742 0.075 Uiso 0.189(12) 1 calc PR A 2
H9D H -0.0194 0.1222 1.0037 0.075 Uiso 0.189(12) 1 calc PR A 2
C11 C 0.0519(3) 0.14985(11) 0.4130(3) 0.0399(7) Uani 1 1 d . . .
C12 C -0.0250(3) 0.11309(14) 0.4143(3) 0.0505(9) Uani 1 1 d . . .
H12 H -0.0158 0.0913 0.4783 0.061 Uiso 1 1 calc R . .
C13 C -0.1159(3) 0.10820(16) 0.3214(4) 0.0623(11) Uani 1 1 d . . .
H13 H -0.1674 0.0832 0.3225 0.075 Uiso 1 1 calc R . .
C14 C -0.1295(4) 0.14032(18) 0.2283(4) 0.0658(11) Uani 1 1 d . . .
H14 H -0.1903 0.1370 0.1654 0.079 Uiso 1 1 calc R . .
C15 C -0.0556(4) 0.17700(15) 0.2262(3) 0.0585(10) Uani 1 1 d . . .
H15 H -0.0664 0.1990 0.1627 0.070 Uiso 1 1 calc R . .
C16 C 0.0360(3) 0.18192(13) 0.3183(3) 0.0489(8) Uani 1 1 d . . .
H16 H 0.0870 0.2070 0.3162 0.059 Uiso 1 1 calc R . .
C21 C 0.2345(3) 0.20950(11) 0.5302(3) 0.0417(8) Uani 1 1 d . . .
C22 C 0.2154(4) 0.24400(14) 0.6117(4) 0.0584(10) Uani 1 1 d . . .
H22 H 0.1705 0.2373 0.6702 0.070 Uiso 1 1 calc R . .
C23 C 0.2632(5) 0.28875(16) 0.6061(5) 0.0785(14) Uani 1 1 d . . .
H23 H 0.2501 0.3123 0.6611 0.094 Uiso 1 1 calc R . .
C24 C 0.3284(4) 0.29889(16) 0.5227(5) 0.0752(13) Uani 1 1 d . . .
H24 H 0.3595 0.3295 0.5198 0.090 Uiso 1 1 calc R . .
C25 C 0.3491(5) 0.26520(17) 0.4436(5) 0.0815(15) Uani 1 1 d . . .
H25 H 0.3942 0.2724 0.3856 0.098 Uiso 1 1 calc R . .
C26 C 0.3035(4) 0.21990(15) 0.4485(4) 0.0681(12) Uani 1 1 d . . .
H26 H 0.3200 0.1962 0.3953 0.082 Uiso 1 1 calc R . .
C51 C 0.3619(3) -0.01718(12) 0.8508(3) 0.0484(9) Uani 1 1 d . . .
C52 C 0.2954(4) -0.03080(15) 0.9344(4) 0.0609(10) Uani 1 1 d . . .
H52 H 0.2246 -0.0167 0.9332 0.073 Uiso 1 1 calc R . .
C53 C 0.3336(5) -0.06532(18) 1.0198(4) 0.0786(14) Uani 1 1 d . . .
H53 H 0.2886 -0.0744 1.0764 0.094 Uiso 1 1 calc R . .
C54 C 0.4370(5) -0.08608(18) 1.0216(4) 0.0817(15) Uani 1 1 d . . .
H54 H 0.4619 -0.1098 1.0783 0.098 Uiso 1 1 calc R . .
C55 C 0.5027(5) -0.07252(18) 0.9421(5) 0.0865(16) Uani 1 1 d . . .
H55 H 0.5745 -0.0859 0.9456 0.104 Uiso 1 1 calc R . .
C56 C 0.4650(4) -0.03891(16) 0.8554(4) 0.0692(12) Uani 1 1 d . . .
H56 H 0.5106 -0.0307 0.7986 0.083 Uiso 1 1 calc R . .
C41 C 0.4070(3) 0.09805(11) 0.5601(3) 0.0381(7) Uani 1 1 d . . .
F42 F 0.40409(17) 0.15670(7) 0.71064(19) 0.0524(5) Uani 1 1 d . . .
C42 C 0.4631(3) 0.12979(12) 0.6447(3) 0.0414(7) Uani 1 1 d . . .
F43 F 0.6246(2) 0.16629(9) 0.7523(2) 0.0721(7) Uani 1 1 d . . .
C43 C 0.5780(3) 0.13508(14) 0.6679(3) 0.0509(9) Uani 1 1 d . . .
F44 F 0.75591(19) 0.11279(11) 0.6278(3) 0.0858(9) Uani 1 1 d . . .
C44 C 0.6442(3) 0.10844(14) 0.6065(4) 0.0549(9) Uani 1 1 d . . .
F45 F 0.65821(19) 0.05050(9) 0.4607(2) 0.0656(6) Uani 1 1 d . . .
C45 C 0.5940(3) 0.07647(13) 0.5229(3) 0.0494(9) Uani 1 1 d . . .
F46 F 0.43966(17) 0.03848(7) 0.42014(19) 0.0520(5) Uani 1 1 d . . .
C46 C 0.4794(3) 0.07190(12) 0.5018(3) 0.0404(7) Uani 1 1 d . . .
C31 C 0.2183(3) 0.05844(11) 0.4286(3) 0.0353(7) Uani 1 1 d . . .
F32 F 0.13305(17) 0.00034(7) 0.53540(16) 0.0461(5) Uani 1 1 d . . .
C32 C 0.1532(3) 0.01799(11) 0.4307(3) 0.0394(7) Uani 1 1 d . . .
F33 F 0.04329(19) -0.04531(8) 0.3375(2) 0.0596(6) Uani 1 1 d . . .
C33 C 0.1053(3) -0.00611(12) 0.3292(3) 0.0467(8) Uani 1 1 d . . .
F34 F 0.0734(2) -0.01323(10) 0.1187(2) 0.0758(8) Uani 1 1 d . . .
C34 C 0.1203(3) 0.00996(14) 0.2179(3) 0.0520(9) Uani 1 1 d . . .
F35 F 0.1991(2) 0.06648(9) 0.10230(19) 0.0721(7) Uani 1 1 d . . .
C35 C 0.1829(3) 0.05007(14) 0.2100(3) 0.0501(9) Uani 1 1 d . . .
F36 F 0.29042(19) 0.11274(7) 0.29998(18) 0.0541(5) Uani 1 1 d . . .
C36 C 0.2297(3) 0.07294(12) 0.3133(3) 0.0425(8) 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
P1 C4 1.788(3) . ?
P1 C21 1.805(3) . ?
P1 C11 1.809(3) . ?
P1 B1 2.022(4) . ?
B1 C41 1.626(5) . ?
B1 C31 1.626(5) . ?
B1 C3 1.630(5) . ?
C4 C3 1.387(4) . ?
C4 C5 1.456(4) . ?
C3 C2 1.455(4) . ?
C2 C1 1.328(5) . ?
C2 H2 0.9400 . ?
C1 C51 1.467(5) . ?
C1 H1 0.9400 . ?
C5 C6 1.357(5) . ?
C5 C10 1.498(5) . ?
C6 C7 1.499(5) . ?
C6 H6 0.9400 . ?
C7 C8A 1.499(14) . ?
C7 C8 1.540(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 H7D 0.9800 . ?
C10 C9 1.521(6) . ?
C10 C9A 1.570(14) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 H10D 0.9800 . ?
C8 C9 1.518(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C8A C9A 1.536(15) . ?
C8A H8C 0.9800 . ?
C8A H8D 0.9800 . ?
C9A H9C 0.9800 . ?
C9A H9D 0.9800 . ?
C11 C16 1.389(5) . ?
C11 C12 1.392(5) . ?
C12 C13 1.397(5) . ?
C12 H12 0.9400 . ?
C13 C14 1.377(6) . ?
C13 H13 0.9400 . ?
C14 C15 1.366(6) . ?
C14 H14 0.9400 . ?
C15 C16 1.397(6) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C21 C26 1.373(5) . ?
C21 C22 1.383(5) . ?
C22 C23 1.390(6) . ?
C22 H22 0.9400 . ?
C23 C24 1.354(7) . ?
C23 H23 0.9400 . ?
C24 C25 1.354(7) . ?
C24 H24 0.9400 . ?
C25 C26 1.392(6) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C51 C56 1.381(6) . ?
C51 C52 1.390(5) . ?
C52 C53 1.394(6) . ?
C52 H52 0.9400 . ?
C53 C54 1.376(8) . ?
C53 H53 0.9400 . ?
C54 C55 1.347(8) . ?
C54 H54 0.9400 . ?
C55 C56 1.384(6) . ?
C55 H55 0.9400 . ?
C56 H56 0.9400 . ?
C41 C46 1.388(5) . ?
C41 C42 1.400(5) . ?
F42 C42 1.345(4) . ?
C42 C43 1.377(5) . ?
F43 C43 1.350(4) . ?
C43 C44 1.365(5) . ?
F44 C44 1.336(4) . ?
C44 C45 1.373(5) . ?
F45 C45 1.344(4) . ?
C45 C46 1.371(5) . ?
F46 C46 1.350(4) . ?
C31 C32 1.385(5) . ?
C31 C36 1.395(5) . ?
F32 C32 1.342(4) . ?
C32 C33 1.376(5) . ?
F33 C33 1.344(4) . ?
C33 C34 1.377(5) . ?
F34 C34 1.341(4) . ?
C34 C35 1.368(5) . ?
F35 C35 1.347(4) . ?
C35 C36 1.371(5) . ?
F36 C36 1.359(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
C4 P1 C21 117.65(15) . . ?
C4 P1 C11 112.27(15) . . ?
C21 P1 C11 107.30(15) . . ?
C4 P1 B1 78.22(15) . . ?
C21 P1 B1 122.44(16) . . ?
C11 P1 B1 116.59(15) . . ?
C41 B1 C31 115.2(3) . . ?
C41 B1 C3 115.0(3) . . ?
C31 B1 C3 119.0(3) . . ?
C41 B1 P1 117.7(2) . . ?
C31 B1 P1 104.6(2) . . ?
C3 B1 P1 80.18(19) . . ?
C3 C4 C5 134.8(3) . . ?
C3 C4 P1 95.8(2) . . ?
C5 C4 P1 129.4(2) . . ?
C4 C3 C2 127.4(3) . . ?
C4 C3 B1 105.8(3) . . ?
C2 C3 B1 126.8(3) . . ?
C1 C2 C3 123.0(3) . . ?
C1 C2 H2 118.5 . . ?
C3 C2 H2 118.5 . . ?
C2 C1 C51 127.2(3) . . ?
C2 C1 H1 116.4 . . ?
C51 C1 H1 116.4 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 C10 120.5(3) . . ?
C4 C5 C10 119.2(3) . . ?
C5 C6 C7 124.1(3) . . ?
C5 C6 H6 117.9 . . ?
C7 C6 H6 117.9 . . ?
C8A C7 C6 112.9(9) . . ?
C8A C7 C8 34.5(10) . . ?
C6 C7 C8 110.6(3) . . ?
C8A C7 H7A 132.4 . . ?
C6 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8A C7 H7B 76.9 . . ?
C6 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C8A C7 H7C 109.0 . . ?
C6 C7 H7C 109.0 . . ?
C8 C7 H7C 135.1 . . ?
H7A C7 H7C 75.4 . . ?
H7B C7 H7C 35.5 . . ?
C8A C7 H7D 109.0 . . ?
C6 C7 H7D 109.0 . . ?
C8 C7 H7D 78.2 . . ?
H7A C7 H7D 34.6 . . ?
H7B C7 H7D 134.4 . . ?
H7C C7 H7D 107.8 . . ?
C5 C10 C9 114.6(4) . . ?
C5 C10 C9A 109.7(10) . . ?
C9 C10 C9A 29.4(10) . . ?
C5 C10 H10A 108.6 . . ?
C9 C10 H10A 108.6 . . ?
C9A C10 H10A 133.4 . . ?
C5 C10 H10B 108.6 . . ?
C9 C10 H10B 108.6 . . ?
C9A C10 H10B 84.1 . . ?
H10A C10 H10B 107.6 . . ?
C5 C10 H10C 109.7 . . ?
C9 C10 H10C 81.3 . . ?
C9A C10 H10C 109.7 . . ?
H10A C10 H10C 30.6 . . ?
H10B C10 H10C 131.1 . . ?
C5 C10 H10D 109.7 . . ?
C9 C10 H10D 127.9 . . ?
C9A C10 H10D 109.7 . . ?
H10A C10 H10D 80.6 . . ?
H10B C10 H10D 28.6 . . ?
H10C C10 H10D 108.2 . . ?
C9 C8 C7 110.1(5) . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.2 . . ?
C8 C9 C10 108.4(5) . . ?
C8 C9 H9A 110.0 . . ?
C10 C9 H9A 110.0 . . ?
C8 C9 H9B 110.0 . . ?
C10 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
C7 C8A C9A 103.8(16) . . ?
C7 C8A H8C 111.0 . . ?
C9A C8A H8C 111.0 . . ?
C7 C8A H8D 111.0 . . ?
C9A C8A H8D 111.0 . . ?
H8C C8A H8D 109.0 . . ?
C8A C9A C10 109.7(15) . . ?
C8A C9A H9C 109.7 . . ?
C10 C9A H9C 109.7 . . ?
C8A C9A H9D 109.7 . . ?
C10 C9A H9D 109.7 . . ?
H9C C9A H9D 108.2 . . ?
C16 C11 C12 118.8(3) . . ?
C16 C11 P1 122.8(3) . . ?
C12 C11 P1 118.2(2) . . ?
C11 C12 C13 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 119.5(4) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.1(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 120.3(4) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C26 C21 C22 119.0(3) . . ?
C26 C21 P1 117.8(3) . . ?
C22 C21 P1 123.2(3) . . ?
C21 C22 C23 119.2(4) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 121.0(4) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 120.3(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 119.7(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 120.6(4) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C56 C51 C52 118.0(4) . . ?
C56 C51 C1 119.4(4) . . ?
C52 C51 C1 122.6(4) . . ?
C51 C52 C53 120.0(4) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 120.2(5) . . ?
C54 C53 H53 119.9 . . ?
C52 C53 H53 119.9 . . ?
C55 C54 C53 120.2(4) . . ?
C55 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C54 C55 C56 120.3(5) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C51 C56 C55 121.3(4) . . ?
C51 C56 H56 119.4 . . ?
C55 C56 H56 119.4 . . ?
C46 C41 C42 113.0(3) . . ?
C46 C41 B1 125.2(3) . . ?
C42 C41 B1 121.7(3) . . ?
F42 C42 C43 116.2(3) . . ?
F42 C42 C41 119.8(3) . . ?
C43 C42 C41 124.0(3) . . ?
F43 C43 C44 120.3(3) . . ?
F43 C43 C42 119.7(3) . . ?
C44 C43 C42 120.0(3) . . ?
F44 C44 C43 121.1(3) . . ?
F44 C44 C45 120.2(3) . . ?
C43 C44 C45 118.7(3) . . ?
F45 C45 C46 120.7(3) . . ?
F45 C45 C44 119.2(3) . . ?
C46 C45 C44 120.1(3) . . ?
F46 C46 C45 114.8(3) . . ?
F46 C46 C41 120.8(3) . . ?
C45 C46 C41 124.3(3) . . ?
C32 C31 C36 113.5(3) . . ?
C32 C31 B1 127.1(3) . . ?
C36 C31 B1 119.2(3) . . ?
F32 C32 C33 116.2(3) . . ?
F32 C32 C31 120.2(3) . . ?
C33 C32 C31 123.5(3) . . ?
F33 C33 C32 120.6(3) . . ?
F33 C33 C34 119.4(3) . . ?
C32 C33 C34 120.1(3) . . ?
F34 C34 C35 120.5(3) . . ?
F34 C34 C33 120.3(3) . . ?
C35 C34 C33 119.1(3) . . ?
F35 C35 C34 120.3(3) . . ?
F35 C35 C36 120.6(3) . . ?
C34 C35 C36 119.1(3) . . ?
F36 C36 C35 116.5(3) . . ?
F36 C36 C31 118.7(3) . . ?
C35 C36 C31 124.7(3) . . ?

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
C4 P1 B1 C41 -114.1(3) . . . . ?
C21 P1 B1 C41 1.3(3) . . . . ?
C11 P1 B1 C41 136.7(2) . . . . ?
C4 P1 B1 C31 116.6(2) . . . . ?
C21 P1 B1 C31 -128.0(2) . . . . ?
C11 P1 B1 C31 7.4(3) . . . . ?
C4 P1 B1 C3 -0.96(17) . . . . ?
C21 P1 B1 C3 114.5(2) . . . . ?
C11 P1 B1 C3 -110.1(2) . . . . ?
C21 P1 C4 C3 -119.5(2) . . . . ?
C11 P1 C4 C3 115.2(2) . . . . ?
B1 P1 C4 C3 1.1(2) . . . . ?
C21 P1 C4 C5 62.0(3) . . . . ?
C11 P1 C4 C5 -63.2(3) . . . . ?
B1 P1 C4 C5 -177.3(3) . . . . ?
C5 C4 C3 C2 -4.6(6) . . . . ?
P1 C4 C3 C2 177.1(3) . . . . ?
C5 C4 C3 B1 176.9(3) . . . . ?
P1 C4 C3 B1 -1.4(3) . . . . ?
C41 B1 C3 C4 117.3(3) . . . . ?
C31 B1 C3 C4 -100.1(3) . . . . ?
P1 B1 C3 C4 1.3(2) . . . . ?
C41 B1 C3 C2 -61.2(4) . . . . ?
C31 B1 C3 C2 81.4(4) . . . . ?
P1 B1 C3 C2 -177.2(3) . . . . ?
C4 C3 C2 C1 -169.3(3) . . . . ?
B1 C3 C2 C1 8.8(5) . . . . ?
C3 C2 C1 C51 177.9(3) . . . . ?
C3 C4 C5 C6 -163.0(4) . . . . ?
P1 C4 C5 C6 14.8(5) . . . . ?
C3 C4 C5 C10 14.5(6) . . . . ?
P1 C4 C5 C10 -167.6(3) . . . . ?
C4 C5 C6 C7 177.6(3) . . . . ?
C10 C5 C6 C7 0.1(6) . . . . ?
C5 C6 C7 C8A 19.5(13) . . . . ?
C5 C6 C7 C8 -17.7(6) . . . . ?
C6 C5 C10 C9 -14.8(6) . . . . ?
C4 C5 C10 C9 167.6(5) . . . . ?
C6 C5 C10 C9A 16.5(12) . . . . ?
C4 C5 C10 C9A -161.0(12) . . . . ?
C8A C7 C8 C9 -51.1(14) . . . . ?
C6 C7 C8 C9 49.7(6) . . . . ?
C7 C8 C9 C10 -64.4(7) . . . . ?
C5 C10 C9 C8 46.3(7) . . . . ?
C9A C10 C9 C8 -40.3(15) . . . . ?
C6 C7 C8A C9A -52(2) . . . . ?
C8 C7 C8A C9A 41.0(11) . . . . ?
C7 C8A C9A C10 71(2) . . . . ?
C5 C10 C9A C8A -53(2) . . . . ?
C9 C10 C9A C8A 52.6(14) . . . . ?
C4 P1 C11 C16 153.6(3) . . . . ?
C21 P1 C11 C16 22.9(3) . . . . ?
B1 P1 C11 C16 -118.8(3) . . . . ?
C4 P1 C11 C12 -32.3(3) . . . . ?
C21 P1 C11 C12 -163.1(3) . . . . ?
B1 P1 C11 C12 55.3(3) . . . . ?
C16 C11 C12 C13 0.7(5) . . . . ?
P1 C11 C12 C13 -173.6(3) . . . . ?
C11 C12 C13 C14 -0.4(6) . . . . ?
C12 C13 C14 C15 -0.4(7) . . . . ?
C13 C14 C15 C16 0.9(7) . . . . ?
C12 C11 C16 C15 -0.3(5) . . . . ?
P1 C11 C16 C15 173.8(3) . . . . ?
C14 C15 C16 C11 -0.5(6) . . . . ?
C4 P1 C21 C26 149.0(3) . . . . ?
C11 P1 C21 C26 -83.3(3) . . . . ?
B1 P1 C21 C26 55.6(4) . . . . ?
C4 P1 C21 C22 -29.6(4) . . . . ?
C11 P1 C21 C22 98.1(3) . . . . ?
B1 P1 C21 C22 -123.0(3) . . . . ?
C26 C21 C22 C23 2.2(6) . . . . ?
P1 C21 C22 C23 -179.2(4) . . . . ?
C21 C22 C23 C24 -0.3(8) . . . . ?
C22 C23 C24 C25 -0.7(9) . . . . ?
C23 C24 C25 C26 -0.3(9) . . . . ?
C22 C21 C26 C25 -3.1(7) . . . . ?
P1 C21 C26 C25 178.2(4) . . . . ?
C24 C25 C26 C21 2.2(8) . . . . ?
C2 C1 C51 C56 -163.4(4) . . . . ?
C2 C1 C51 C52 15.8(6) . . . . ?
C56 C51 C52 C53 0.2(6) . . . . ?
C1 C51 C52 C53 -178.9(4) . . . . ?
C51 C52 C53 C54 -0.2(8) . . . . ?
C52 C53 C54 C55 1.2(9) . . . . ?
C53 C54 C55 C56 -2.4(9) . . . . ?
C52 C51 C56 C55 -1.4(7) . . . . ?
C1 C51 C56 C55 177.8(4) . . . . ?
C54 C55 C56 C51 2.5(8) . . . . ?
C31 B1 C41 C46 -12.6(4) . . . . ?
C3 B1 C41 C46 131.4(3) . . . . ?
P1 B1 C41 C46 -136.7(3) . . . . ?
C31 B1 C41 C42 172.1(3) . . . . ?
C3 B1 C41 C42 -43.9(4) . . . . ?
P1 B1 C41 C42 48.0(4) . . . . ?
C46 C41 C42 F42 -178.2(3) . . . . ?
B1 C41 C42 F42 -2.4(5) . . . . ?
C46 C41 C42 C43 0.5(5) . . . . ?
B1 C41 C42 C43 176.3(3) . . . . ?
F42 C42 C43 F43 -0.5(5) . . . . ?
C41 C42 C43 F43 -179.3(3) . . . . ?
F42 C42 C43 C44 178.8(3) . . . . ?
C41 C42 C43 C44 0.0(6) . . . . ?
F43 C43 C44 F44 -0.4(6) . . . . ?
C42 C43 C44 F44 -179.7(4) . . . . ?
F43 C43 C44 C45 178.9(4) . . . . ?
C42 C43 C44 C45 -0.4(6) . . . . ?
F44 C44 C45 F45 -1.6(6) . . . . ?
C43 C44 C45 F45 179.1(4) . . . . ?
F44 C44 C45 C46 179.6(4) . . . . ?
C43 C44 C45 C46 0.3(6) . . . . ?
F45 C45 C46 F46 3.0(5) . . . . ?
C44 C45 C46 F46 -178.2(3) . . . . ?
F45 C45 C46 C41 -178.5(3) . . . . ?
C44 C45 C46 C41 0.3(6) . . . . ?
C42 C41 C46 F46 177.8(3) . . . . ?
B1 C41 C46 F46 2.2(5) . . . . ?
C42 C41 C46 C45 -0.6(5) . . . . ?
B1 C41 C46 C45 -176.3(3) . . . . ?
C41 B1 C31 C32 123.8(3) . . . . ?
C3 B1 C31 C32 -18.7(5) . . . . ?
P1 B1 C31 C32 -105.4(3) . . . . ?
C41 B1 C31 C36 -61.4(4) . . . . ?
C3 B1 C31 C36 156.0(3) . . . . ?
P1 B1 C31 C36 69.3(3) . . . . ?
C36 C31 C32 F32 -178.7(3) . . . . ?
B1 C31 C32 F32 -3.7(5) . . . . ?
C36 C31 C32 C33 0.8(5) . . . . ?
B1 C31 C32 C33 175.8(3) . . . . ?
F32 C32 C33 F33 -0.7(5) . . . . ?
C31 C32 C33 F33 179.7(3) . . . . ?
F32 C32 C33 C34 179.1(3) . . . . ?
C31 C32 C33 C34 -0.5(6) . . . . ?
F33 C33 C34 F34 0.1(6) . . . . ?
C32 C33 C34 F34 -179.7(3) . . . . ?
F33 C33 C34 C35 179.6(3) . . . . ?
C32 C33 C34 C35 -0.2(6) . . . . ?
F34 C34 C35 F35 -0.7(6) . . . . ?
C33 C34 C35 F35 179.9(4) . . . . ?
F34 C34 C35 C36 180.0(4) . . . . ?
C33 C34 C35 C36 0.5(6) . . . . ?
F35 C35 C36 F36 1.0(5) . . . . ?
C34 C35 C36 F36 -179.6(3) . . . . ?
F35 C35 C36 C31 -179.5(3) . . . . ?
C34 C35 C36 C31 -0.2(6) . . . . ?
C32 C31 C36 F36 179.0(3) . . . . ?
B1 C31 C36 F36 3.5(5) . . . . ?
C32 C31 C36 C35 -0.5(5) . . . . ?
B1 C31 C36 C35 -175.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.071
_database_code_depnum_ccdc_archive 'CCDC 1016764'
#######################################################################
#
#                 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_erk7209

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H28 B Cl2 F10 P'
_chemical_formula_weight         763.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   Cc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   20.7710(9)
_cell_length_b                   10.2846(5)
_cell_length_c                   18.6572(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.235(4)
_cell_angle_gamma                90.00
_cell_volume                     3443.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    3739
_cell_measurement_theta_min      0.88
_cell_measurement_theta_max      68.25

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1552
_exptl_absorpt_coefficient_mu    2.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6269
_exptl_absorpt_correction_T_max  0.9450
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12481
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.96
_diffrn_reflns_theta_max         67.16
_reflns_number_total             5034
_reflns_number_gt                4282
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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. 

 One disordered over two positions dichloromethane molecule was found in 
 the asymmetrical unit. Several restraints (SADI, SAME, ISOR and SIMU) were
 used in order to improve refinement stability.
;

_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)+(0.0514P)²+6.7879P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.38(3)
_refine_ls_number_reflns         5034
_refine_ls_number_parameters     484
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1374
_refine_ls_wR_factor_gt          0.1256
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.072
_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 0.45270(7) 0.71575(11) 0.27918(7) 0.0373(3) Uani 1 1 d . . .
B1 B 0.5598(3) 0.9438(5) 0.2859(3) 0.0369(12) Uani 1 1 d . . .
F32 F 0.59192(15) 1.0695(3) 0.29589(17) 0.0442(6) Uani 1 1 d . . .
C4 C 0.4253(3) 0.8322(5) 0.1983(3) 0.0388(11) Uani 1 1 d . . .
C3 C 0.4730(3) 0.9503(5) 0.2175(3) 0.0384(10) Uani 1 1 d . . .
C2 C 0.4379(3) 1.0582(5) 0.1760(3) 0.0436(11) Uani 1 1 d . . .
H2 H 0.4654 1.1356 0.1872 0.052 Uiso 1 1 calc R . .
C1 C 0.3559(3) 1.0605(5) 0.1121(3) 0.0461(12) Uani 1 1 d . . .
H1 H 0.3286 1.0609 0.1429 0.055 Uiso 1 1 calc R . .
C6 C 0.3384(3) 0.9315(5) 0.0659(3) 0.0505(13) Uani 1 1 d . . .
H6A H 0.2847 0.9260 0.0267 0.061 Uiso 1 1 calc R . .
H6B H 0.3641 0.9278 0.0340 0.061 Uiso 1 1 calc R . .
C5 C 0.3618(3) 0.8186(5) 0.1236(3) 0.0438(11) Uani 1 1 d . . .
C7 C 0.3130(3) 0.7006(6) 0.0923(4) 0.0582(15) Uani 1 1 d . . .
H7A H 0.3387 0.6272 0.1279 0.087 Uiso 1 1 calc R . .
H7B H 0.3016 0.6816 0.0362 0.087 Uiso 1 1 calc R . .
H7C H 0.2671 0.7168 0.0926 0.087 Uiso 1 1 calc R . .
C11 C 0.3722(3) 0.6707(5) 0.2849(3) 0.0415(11) Uani 1 1 d . . .
C12 C 0.3286(3) 0.7718(5) 0.2867(3) 0.0509(13) Uani 1 1 d . . .
H12 H 0.3418 0.8587 0.2852 0.061 Uiso 1 1 calc R . .
C13 C 0.2646(3) 0.7422(6) 0.2908(4) 0.0593(15) Uani 1 1 d . . .
H13 H 0.2344 0.8094 0.2917 0.071 Uiso 1 1 calc R . .
C14 C 0.2463(4) 0.6148(7) 0.2933(4) 0.0622(16) Uani 1 1 d . . .
H14 H 0.2037 0.5953 0.2966 0.075 Uiso 1 1 calc R . .
C15 C 0.2890(3) 0.5160(6) 0.2912(3) 0.0552(14) Uani 1 1 d . . .
H15 H 0.2751 0.4293 0.2921 0.066 Uiso 1 1 calc R . .
C16 C 0.3530(3) 0.5426(5) 0.2878(3) 0.0510(13) Uani 1 1 d . . .
H16 H 0.3830 0.4744 0.2874 0.061 Uiso 1 1 calc R . .
C21 C 0.4957(3) 0.5754(5) 0.2637(3) 0.0395(11) Uani 1 1 d . . .
C22 C 0.4968(3) 0.5615(5) 0.1900(3) 0.0440(12) Uani 1 1 d . . .
H22 H 0.4742 0.6249 0.1482 0.053 Uiso 1 1 calc R . .
C23 C 0.5310(3) 0.4552(5) 0.1777(4) 0.0522(14) Uani 1 1 d . . .
H23 H 0.5316 0.4468 0.1278 0.063 Uiso 1 1 calc R . .
C24 C 0.5640(3) 0.3621(5) 0.2383(4) 0.0516(14) Uani 1 1 d . . .
H24 H 0.5871 0.2899 0.2299 0.062 Uiso 1 1 calc R . .
C25 C 0.5634(3) 0.3744(5) 0.3112(3) 0.0508(13) Uani 1 1 d . . .
H25 H 0.5855 0.3101 0.3524 0.061 Uiso 1 1 calc R . .
C26 C 0.5302(3) 0.4812(5) 0.3239(3) 0.0486(12) Uani 1 1 d . . .
H26 H 0.5312 0.4901 0.3746 0.058 Uiso 1 1 calc R . .
C51 C 0.3314(3) 1.1830(5) 0.0571(3) 0.0518(13) Uani 1 1 d . . .
C52 C 0.2487(3) 1.1723(6) -0.0116(4) 0.0632(16) Uani 1 1 d . . .
H52A H 0.2183 1.1558 0.0134 0.095 Uiso 1 1 calc R . .
H52B H 0.2428 1.1013 -0.0487 0.095 Uiso 1 1 calc R . .
H52C H 0.2330 1.2530 -0.0427 0.095 Uiso 1 1 calc R . .
C53 C 0.3783(4) 1.2047(7) 0.0152(4) 0.0713(18) Uani 1 1 d . . .
H53A H 0.3642 1.2864 -0.0148 0.107 Uiso 1 1 calc R . .
H53B H 0.3695 1.1340 -0.0231 0.107 Uiso 1 1 calc R . .
H53C H 0.4307 1.2071 0.0572 0.107 Uiso 1 1 calc R . .
C54 C 0.3395(4) 1.3015(6) 0.1095(4) 0.0660(16) Uani 1 1 d . . .
H54A H 0.3030 1.2972 0.1275 0.099 Uiso 1 1 calc R . .
H54B H 0.3313 1.3797 0.0770 0.099 Uiso 1 1 calc R . .
H54C H 0.3892 1.3033 0.1577 0.099 Uiso 1 1 calc R . .
C31 C 0.5643(3) 0.8961(5) 0.3728(3) 0.0368(10) Uani 1 1 d . . .
C32 C 0.5188(3) 0.7946(5) 0.3737(3) 0.0382(10) Uani 1 1 d . . .
F33 F 0.48838(18) 0.6493(3) 0.45315(18) 0.0577(8) Uani 1 1 d . . .
C33 C 0.5271(3) 0.7514(5) 0.4485(3) 0.0435(11) Uani 1 1 d . . .
F34 F 0.5854(2) 0.7650(4) 0.59503(19) 0.0699(10) Uani 1 1 d . . .
C34 C 0.5785(3) 0.8095(6) 0.5240(3) 0.0490(13) Uani 1 1 d . . .
F35 F 0.67217(18) 0.9621(3) 0.59571(17) 0.0609(9) Uani 1 1 d . . .
C35 C 0.6210(3) 0.9090(5) 0.5225(3) 0.0466(12) Uani 1 1 d . . .
F36 F 0.66351(19) 1.0418(3) 0.4562(2) 0.0655(9) Uani 1 1 d . . .
C36 C 0.6151(3) 0.9486(5) 0.4497(3) 0.0434(11) Uani 1 1 d . . .
C41 C 0.6053(3) 0.8397(5) 0.2592(3) 0.0406(11) Uani 1 1 d . . .
F42 F 0.55135(19) 0.9339(3) 0.12479(19) 0.0652(9) Uani 1 1 d . . .
C42 C 0.5969(3) 0.8430(5) 0.1799(3) 0.0468(12) Uani 1 1 d . . .
F43 F 0.6194(3) 0.7682(5) 0.0744(2) 0.0876(13) Uani 1 1 d . . .
C43 C 0.6305(4) 0.7597(6) 0.1520(3) 0.0585(15) Uani 1 1 d . . .
F44 F 0.7115(3) 0.5815(4) 0.1778(3) 0.0858(12) Uani 1 1 d . . .
C44 C 0.6787(4) 0.6659(6) 0.2040(4) 0.0607(15) Uani 1 1 d . . .
F45 F 0.7380(2) 0.5670(4) 0.3354(2) 0.0773(11) Uani 1 1 d . . .
C45 C 0.6914(3) 0.6594(6) 0.2844(4) 0.0528(14) Uani 1 1 d . . .
F46 F 0.67332(18) 0.7297(3) 0.38888(19) 0.0609(9) Uani 1 1 d . . .
C46 C 0.6564(3) 0.7453(5) 0.3088(3) 0.0435(12) Uani 1 1 d . . .
C61 C 0.4324(12) 0.1637(12) 0.4363(7) 0.093(5) Uani 0.581(17) 1 d PDU A 1
H61A H 0.4761 0.1102 0.4718 0.112 Uiso 0.581(17) 1 calc PR A 1
H61B H 0.3895 0.1276 0.4380 0.112 Uiso 0.581(17) 1 calc PR A 1
Cl1 Cl 0.4482(6) 0.3264(9) 0.4730(6) 0.127(3) Uani 0.581(17) 1 d PDU A 1
Cl2 Cl 0.4155(6) 0.1617(7) 0.3353(4) 0.114(3) Uani 0.581(17) 1 d PDU A 1
C61A C 0.4617(10) 0.194(2) 0.4311(11) 0.095(6) Uani 0.419(17) 1 d PDU A 2
H61C H 0.4995 0.2387 0.4235 0.114 Uiso 0.419(17) 1 calc PR A 2
H61D H 0.4847 0.1205 0.4690 0.114 Uiso 0.419(17) 1 calc PR A 2
Cl1A Cl 0.4175(8) 0.3030(13) 0.4676(7) 0.100(3) Uani 0.419(17) 1 d PDU A 2
Cl2A Cl 0.3856(6) 0.1441(16) 0.3358(9) 0.149(4) Uani 0.419(17) 1 d PDU A 2


_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 C4 1.781(5) . ?
P1 C11 1.789(5) . ?
P1 C32 1.793(5) . ?
P1 C21 1.796(5) . ?
B1 F32 1.424(6) . ?
B1 C3 1.602(7) . ?
B1 C31 1.651(7) . ?
B1 C41 1.663(7) . ?
C4 C5 1.361(7) . ?
C4 C3 1.492(6) . ?
C3 C2 1.339(7) . ?
C2 C1 1.509(7) . ?
C2 H2 0.9400 . ?
C1 C6 1.524(7) . ?
C1 C51 1.541(7) . ?
C1 H1 0.9900 . ?
C6 C5 1.488(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C5 C7 1.498(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C11 C16 1.385(7) . ?
C11 C12 1.390(7) . ?
C12 C13 1.402(8) . ?
C12 H12 0.9400 . ?
C13 C14 1.372(9) . ?
C13 H13 0.9400 . ?
C14 C15 1.362(9) . ?
C14 H14 0.9400 . ?
C15 C16 1.390(8) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C21 C26 1.380(7) . ?
C21 C22 1.395(7) . ?
C22 C23 1.384(7) . ?
C22 H22 0.9400 . ?
C23 C24 1.373(8) . ?
C23 H23 0.9400 . ?
C24 C25 1.373(8) . ?
C24 H24 0.9400 . ?
C25 C26 1.379(8) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C51 C54 1.518(8) . ?
C51 C53 1.543(9) . ?
C51 C52 1.545(8) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 H52C 0.9700 . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 H53C 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 H54C 0.9700 . ?
C31 C36 1.392(7) . ?
C31 C32 1.413(7) . ?
C32 C33 1.391(7) . ?
F33 C33 1.351(6) . ?
C33 C34 1.402(8) . ?
F34 C34 1.341(6) . ?
C34 C35 1.361(7) . ?
F35 C35 1.354(6) . ?
C35 C36 1.363(7) . ?
F36 C36 1.349(6) . ?
C41 C46 1.391(7) . ?
C41 C42 1.400(7) . ?
F42 C42 1.359(6) . ?
C42 C43 1.362(8) . ?
F43 C43 1.350(6) . ?
C43 C44 1.378(9) . ?
F44 C44 1.337(7) . ?
C44 C45 1.389(9) . ?
F45 C45 1.349(6) . ?
C45 C46 1.360(7) . ?
F46 C46 1.361(6) . ?
C61 Cl2 1.735(9) . ?
C61 Cl1 1.775(10) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61A Cl2A 1.760(12) . ?
C61A Cl1A 1.787(12) . ?
C61A H61C 0.9800 . ?
C61A H61D 0.9800 . ?

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
C4 P1 C11 108.4(2) . . ?
C4 P1 C32 106.8(2) . . ?
C11 P1 C32 109.5(2) . . ?
C4 P1 C21 112.1(2) . . ?
C11 P1 C21 110.9(2) . . ?
C32 P1 C21 109.0(2) . . ?
F32 B1 C3 109.4(4) . . ?
F32 B1 C31 110.5(4) . . ?
C3 B1 C31 106.2(4) . . ?
F32 B1 C41 108.9(4) . . ?
C3 B1 C41 111.7(4) . . ?
C31 B1 C41 110.1(4) . . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 P1 122.0(4) . . ?
C3 C4 P1 117.0(3) . . ?
C2 C3 C4 115.7(4) . . ?
C2 C3 B1 124.2(4) . . ?
C4 C3 B1 120.1(4) . . ?
C3 C2 C1 122.6(4) . . ?
C3 C2 H2 118.7 . . ?
C1 C2 H2 118.7 . . ?
C2 C1 C6 106.6(4) . . ?
C2 C1 C51 113.7(4) . . ?
C6 C1 C51 115.5(4) . . ?
C2 C1 H1 106.8 . . ?
C6 C1 H1 106.8 . . ?
C51 C1 H1 106.8 . . ?
C5 C6 C1 111.9(4) . . ?
C5 C6 H6A 109.2 . . ?
C1 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
C1 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
C4 C5 C6 117.1(4) . . ?
C4 C5 C7 126.8(5) . . ?
C6 C5 C7 116.1(5) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C16 C11 C12 120.4(5) . . ?
C16 C11 P1 123.0(4) . . ?
C12 C11 P1 116.6(4) . . ?
C11 C12 C13 119.1(5) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 119.8(6) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 121.0(5) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 120.4(6) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C11 C16 C15 119.3(5) . . ?
C11 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C26 C21 C22 118.1(5) . . ?
C26 C21 P1 122.0(4) . . ?
C22 C21 P1 119.9(4) . . ?
C23 C22 C21 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 119.9(5) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 120.2(5) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.9(5) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 121.3(5) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C54 C51 C1 109.6(5) . . ?
C54 C51 C53 108.5(5) . . ?
C1 C51 C53 112.0(5) . . ?
C54 C51 C52 108.0(5) . . ?
C1 C51 C52 110.5(5) . . ?
C53 C51 C52 108.2(5) . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C36 C31 C32 116.1(4) . . ?
C36 C31 B1 122.3(4) . . ?
C32 C31 B1 121.6(4) . . ?
C33 C32 C31 120.2(4) . . ?
C33 C32 P1 119.3(4) . . ?
C31 C32 P1 120.5(3) . . ?
F33 C33 C32 122.4(4) . . ?
F33 C33 C34 116.4(4) . . ?
C32 C33 C34 121.2(5) . . ?
F34 C34 C35 122.0(5) . . ?
F34 C34 C33 119.7(5) . . ?
C35 C34 C33 118.3(5) . . ?
F35 C35 C34 118.1(5) . . ?
F35 C35 C36 121.1(5) . . ?
C34 C35 C36 120.8(5) . . ?
F36 C36 C35 115.7(4) . . ?
F36 C36 C31 120.9(4) . . ?
C35 C36 C31 123.5(4) . . ?
C46 C41 C42 111.6(5) . . ?
C46 C41 B1 127.4(4) . . ?
C42 C41 B1 120.9(4) . . ?
F42 C42 C43 116.1(4) . . ?
F42 C42 C41 119.0(5) . . ?
C43 C42 C41 124.9(5) . . ?
F43 C43 C42 121.7(6) . . ?
F43 C43 C44 118.1(5) . . ?
C42 C43 C44 120.2(5) . . ?
F44 C44 C43 121.5(5) . . ?
F44 C44 C45 120.6(6) . . ?
C43 C44 C45 117.9(5) . . ?
F45 C45 C46 122.4(5) . . ?
F45 C45 C44 118.3(5) . . ?
C46 C45 C44 119.3(5) . . ?
C45 C46 F46 113.9(5) . . ?
C45 C46 C41 125.9(5) . . ?
F46 C46 C41 120.2(4) . . ?
Cl2 C61 Cl1 109.1(9) . . ?
Cl2 C61 H61A 109.9 . . ?
Cl1 C61 H61A 109.9 . . ?
Cl2 C61 H61B 109.9 . . ?
Cl1 C61 H61B 109.9 . . ?
H61A C61 H61B 108.3 . . ?
Cl2A C61A Cl1A 101.3(12) . . ?
Cl2A C61A H61C 111.5 . . ?
Cl1A C61A H61C 111.5 . . ?
Cl2A C61A H61D 111.5 . . ?
Cl1A C61A H61D 111.5 . . ?
H61C C61A H61D 109.3 . . ?

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
C11 P1 C4 C5 -43.3(5) . . . . ?
C32 P1 C4 C5 -161.2(4) . . . . ?
C21 P1 C4 C5 79.5(5) . . . . ?
C11 P1 C4 C3 133.3(4) . . . . ?
C32 P1 C4 C3 15.4(4) . . . . ?
C21 P1 C4 C3 -103.9(4) . . . . ?
C5 C4 C3 C2 26.2(7) . . . . ?
P1 C4 C3 C2 -150.5(4) . . . . ?
C5 C4 C3 B1 -155.6(5) . . . . ?
P1 C4 C3 B1 27.7(6) . . . . ?
F32 B1 C3 C2 1.1(7) . . . . ?
C31 B1 C3 C2 120.4(5) . . . . ?
C41 B1 C3 C2 -119.6(5) . . . . ?
F32 B1 C3 C4 -177.0(4) . . . . ?
C31 B1 C3 C4 -57.7(5) . . . . ?
C41 B1 C3 C4 62.4(5) . . . . ?
C4 C3 C2 C1 -1.7(7) . . . . ?
B1 C3 C2 C1 -179.8(5) . . . . ?
C3 C2 C1 C6 -37.1(7) . . . . ?
C3 C2 C1 C51 -165.6(5) . . . . ?
C2 C1 C6 C5 54.4(6) . . . . ?
C51 C1 C6 C5 -178.2(5) . . . . ?
C3 C4 C5 C6 -6.0(7) . . . . ?
P1 C4 C5 C6 170.5(4) . . . . ?
C3 C4 C5 C7 173.1(5) . . . . ?
P1 C4 C5 C7 -10.4(8) . . . . ?
C1 C6 C5 C4 -35.7(7) . . . . ?
C1 C6 C5 C7 145.1(5) . . . . ?
C4 P1 C11 C16 131.3(4) . . . . ?
C32 P1 C11 C16 -112.5(5) . . . . ?
C21 P1 C11 C16 7.8(5) . . . . ?
C4 P1 C11 C12 -48.9(5) . . . . ?
C32 P1 C11 C12 67.3(5) . . . . ?
C21 P1 C11 C12 -172.4(4) . . . . ?
C16 C11 C12 C13 -0.5(8) . . . . ?
P1 C11 C12 C13 179.7(5) . . . . ?
C11 C12 C13 C14 0.3(9) . . . . ?
C12 C13 C14 C15 -0.6(10) . . . . ?
C13 C14 C15 C16 1.1(9) . . . . ?
C12 C11 C16 C15 1.0(8) . . . . ?
P1 C11 C16 C15 -179.2(4) . . . . ?
C14 C15 C16 C11 -1.3(8) . . . . ?
C4 P1 C21 C26 171.0(4) . . . . ?
C11 P1 C21 C26 -67.7(5) . . . . ?
C32 P1 C21 C26 53.0(5) . . . . ?
C4 P1 C21 C22 -6.9(5) . . . . ?
C11 P1 C21 C22 114.4(4) . . . . ?
C32 P1 C21 C22 -124.9(4) . . . . ?
C26 C21 C22 C23 0.7(8) . . . . ?
P1 C21 C22 C23 178.7(4) . . . . ?
C21 C22 C23 C24 0.2(8) . . . . ?
C22 C23 C24 C25 -0.2(8) . . . . ?
C23 C24 C25 C26 -0.8(8) . . . . ?
C24 C25 C26 C21 1.7(8) . . . . ?
C22 C21 C26 C25 -1.7(8) . . . . ?
P1 C21 C26 C25 -179.6(4) . . . . ?
C2 C1 C51 C54 -66.4(6) . . . . ?
C6 C1 C51 C54 169.9(5) . . . . ?
C2 C1 C51 C53 54.1(6) . . . . ?
C6 C1 C51 C53 -69.6(6) . . . . ?
C2 C1 C51 C52 174.8(5) . . . . ?
C6 C1 C51 C52 51.0(6) . . . . ?
F32 B1 C31 C36 -21.3(7) . . . . ?
C3 B1 C31 C36 -139.9(5) . . . . ?
C41 B1 C31 C36 99.0(5) . . . . ?
F32 B1 C31 C32 161.7(4) . . . . ?
C3 B1 C31 C32 43.2(6) . . . . ?
C41 B1 C31 C32 -77.9(6) . . . . ?
C36 C31 C32 C33 -1.0(7) . . . . ?
B1 C31 C32 C33 176.1(5) . . . . ?
C36 C31 C32 P1 -178.4(4) . . . . ?
B1 C31 C32 P1 -1.3(6) . . . . ?
C4 P1 C32 C33 153.8(4) . . . . ?
C11 P1 C32 C33 36.6(5) . . . . ?
C21 P1 C32 C33 -84.8(5) . . . . ?
C4 P1 C32 C31 -28.7(5) . . . . ?
C11 P1 C32 C31 -145.9(4) . . . . ?
C21 P1 C32 C31 92.6(4) . . . . ?
C31 C32 C33 F33 -175.6(5) . . . . ?
P1 C32 C33 F33 1.8(7) . . . . ?
C31 C32 C33 C34 2.1(8) . . . . ?
P1 C32 C33 C34 179.5(4) . . . . ?
F33 C33 C34 F34 -1.7(8) . . . . ?
C32 C33 C34 F34 -179.6(5) . . . . ?
F33 C33 C34 C35 177.1(5) . . . . ?
C32 C33 C34 C35 -0.7(8) . . . . ?
F34 C34 C35 F35 0.8(8) . . . . ?
C33 C34 C35 F35 -178.0(5) . . . . ?
F34 C34 C35 C36 177.1(5) . . . . ?
C33 C34 C35 C36 -1.7(8) . . . . ?
F35 C35 C36 F36 0.6(8) . . . . ?
C34 C35 C36 F36 -175.6(5) . . . . ?
F35 C35 C36 C31 179.1(5) . . . . ?
C34 C35 C36 C31 2.8(9) . . . . ?
C32 C31 C36 F36 177.0(5) . . . . ?
B1 C31 C36 F36 -0.2(8) . . . . ?
C32 C31 C36 C35 -1.4(8) . . . . ?
B1 C31 C36 C35 -178.6(5) . . . . ?
F32 B1 C41 C46 105.4(5) . . . . ?
C3 B1 C41 C46 -133.7(5) . . . . ?
C31 B1 C41 C46 -15.9(7) . . . . ?
F32 B1 C41 C42 -72.1(6) . . . . ?
C3 B1 C41 C42 48.8(6) . . . . ?
C31 B1 C41 C42 166.6(4) . . . . ?
C46 C41 C42 F42 -177.2(5) . . . . ?
B1 C41 C42 F42 0.7(7) . . . . ?
C46 C41 C42 C43 3.9(8) . . . . ?
B1 C41 C42 C43 -178.3(5) . . . . ?
F42 C42 C43 F43 0.6(9) . . . . ?
C41 C42 C43 F43 179.5(5) . . . . ?
F42 C42 C43 C44 178.8(6) . . . . ?
C41 C42 C43 C44 -2.2(10) . . . . ?
F43 C43 C44 F44 -2.8(10) . . . . ?
C42 C43 C44 F44 178.9(6) . . . . ?
F43 C43 C44 C45 178.5(6) . . . . ?
C42 C43 C44 C45 0.2(10) . . . . ?
F44 C44 C45 F45 0.6(9) . . . . ?
C43 C44 C45 F45 179.4(6) . . . . ?
F44 C44 C45 C46 -179.0(6) . . . . ?
C43 C44 C45 C46 -0.2(9) . . . . ?
F45 C45 C46 F46 0.6(8) . . . . ?
C44 C45 C46 F46 -179.8(5) . . . . ?
F45 C45 C46 C41 -177.2(5) . . . . ?
C44 C45 C46 C41 2.4(9) . . . . ?
C42 C41 C46 C45 -4.0(8) . . . . ?
B1 C41 C46 C45 178.3(5) . . . . ?
C42 C41 C46 F46 178.4(5) . . . . ?
B1 C41 C46 F46 0.7(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        67.16
_diffrn_measured_fraction_theta_full 0.957
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.052
_database_code_depnum_ccdc_archive 'CCDC 1016765'
#######################################################################
#
#                 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_erk7181

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H24 B Cl2 F10 P'
_chemical_formula_weight         783.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   16.2406(5)
_cell_length_b                   10.2753(3)
_cell_length_c                   21.4263(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.915(2)
_cell_angle_gamma                90.00
_cell_volume                     3485.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    5875
_cell_measurement_theta_min      0.88
_cell_measurement_theta_max      68.25

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584
_exptl_absorpt_coefficient_mu    2.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6912
_exptl_absorpt_correction_T_max  0.8477
_exptl_absorpt_process_details   
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26271
_diffrn_reflns_av_R_equivalents  0.087
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.23
_diffrn_reflns_theta_max         67.38
_reflns_number_total             5989
_reflns_number_gt                4390
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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. 

 The hydrogens at C1 and c2 atoms were refined freely.
 One dichloromethane molecule is disordered over two positions. Several 
 restraints (SADI, SAME, ISOR and SIMU) were used in order to improve 
 refinement stability.
;

_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)+(0.0579P)²+2.4679P] 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         5989
_refine_ls_number_parameters     506
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1370
_refine_ls_wR_factor_gt          0.1215
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.058
_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 0.25858(4) 0.63236(7) 0.11465(3) 0.03759(19) Uani 1 1 d . . .
B1 B 0.2880(2) 0.4694(4) 0.24939(17) 0.0454(8) Uani 1 1 d . . .
F32 F 0.36365(10) 0.46472(19) 0.29847(8) 0.0566(5) Uani 1 1 d . . .
C4 C 0.29709(17) 0.4695(3) 0.12624(14) 0.0407(7) Uani 1 1 d . . .
C3 C 0.30969(17) 0.4122(3) 0.18422(14) 0.0429(7) Uani 1 1 d . . .
C5 C 0.30975(19) 0.4040(3) 0.06619(15) 0.0468(7) Uani 1 1 d . . .
C6 C 0.3688(2) 0.4407(4) 0.03616(16) 0.0588(9) Uani 1 1 d . . .
H6A H 0.4049 0.5103 0.0522 0.071 Uiso 1 1 calc R . .
H6B H 0.3746 0.3972 -0.0012 0.071 Uiso 1 1 calc R . .
C7 C 0.2490(2) 0.2949(4) 0.04169(18) 0.0687(10) Uani 1 1 d . . .
H7A H 0.1925 0.3301 0.0270 0.103 Uiso 1 1 calc R . .
H7B H 0.2492 0.2329 0.0759 0.103 Uiso 1 1 calc R . .
H7C H 0.2661 0.2515 0.0064 0.103 Uiso 1 1 calc R . .
C2 C 0.3441(2) 0.2776(3) 0.19069(16) 0.0519(8) Uani 1 1 d . . .
H2 H 0.305(2) 0.211(4) 0.2030(17) 0.074(11) Uiso 1 1 d . . .
C1 C 0.4194(2) 0.2365(4) 0.18316(17) 0.0573(9) Uani 1 1 d . . .
H1 H 0.431(2) 0.143(4) 0.1855(16) 0.066(10) Uiso 1 1 d . . .
C32 C 0.24418(17) 0.6979(3) 0.18906(13) 0.0404(7) Uani 1 1 d . . .
F33 F 0.21397(13) 0.90407(17) 0.13852(9) 0.0612(5) Uani 1 1 d . . .
C33 C 0.2230(2) 0.8292(3) 0.19119(15) 0.0480(7) Uani 1 1 d . . .
F34 F 0.19031(14) 1.0116(2) 0.24762(11) 0.0776(6) Uani 1 1 d . . .
C34 C 0.2099(2) 0.8852(3) 0.24596(17) 0.0564(9) Uani 1 1 d . . .
F35 F 0.20412(13) 0.8627(2) 0.35389(9) 0.0727(6) Uani 1 1 d . . .
C35 C 0.2182(2) 0.8101(4) 0.29996(16) 0.0546(8) Uani 1 1 d . . .
F36 F 0.25217(13) 0.6150(2) 0.35422(8) 0.0661(5) Uani 1 1 d . . .
C36 C 0.2423(2) 0.6820(3) 0.29837(14) 0.0517(8) Uani 1 1 d . . .
C31 C 0.25642(17) 0.6201(3) 0.24428(13) 0.0423(7) Uani 1 1 d . . .
C21 C 0.16016(18) 0.6389(3) 0.05619(13) 0.0393(6) Uani 1 1 d . . .
C22 C 0.15499(19) 0.6011(3) -0.00702(14) 0.0450(7) Uani 1 1 d . . .
H22 H 0.2036 0.5717 -0.0196 0.054 Uiso 1 1 calc R . .
C23 C 0.07916(19) 0.6065(3) -0.05112(15) 0.0499(8) Uani 1 1 d . . .
H23 H 0.0761 0.5798 -0.0935 0.060 Uiso 1 1 calc R . .
C24 C 0.0075(2) 0.6512(3) -0.03330(16) 0.0536(8) Uani 1 1 d . . .
H24 H -0.0440 0.6563 -0.0637 0.064 Uiso 1 1 calc R . .
C25 C 0.01166(19) 0.6880(3) 0.02889(16) 0.0526(8) Uani 1 1 d . . .
H25 H -0.0373 0.7177 0.0409 0.063 Uiso 1 1 calc R . .
C26 C 0.08728(18) 0.6819(3) 0.07403(15) 0.0447(7) Uani 1 1 d . . .
H26 H 0.0895 0.7066 0.1166 0.054 Uiso 1 1 calc R . .
C11 C 0.33480(18) 0.7361(3) 0.09001(15) 0.0446(7) Uani 1 1 d . . .
C12 C 0.3169(2) 0.8106(3) 0.03486(17) 0.0574(8) Uani 1 1 d . . .
H12 H 0.2634 0.8055 0.0069 0.069 Uiso 1 1 calc R . .
C13 C 0.3782(3) 0.8927(4) 0.0211(2) 0.0739(11) Uani 1 1 d . . .
H13 H 0.3664 0.9438 -0.0162 0.089 Uiso 1 1 calc R . .
C14 C 0.4563(3) 0.8992(4) 0.0621(2) 0.0782(12) Uani 1 1 d . . .
H14 H 0.4981 0.9534 0.0521 0.094 Uiso 1 1 calc R . .
C15 C 0.4739(2) 0.8279(4) 0.1173(2) 0.0794(12) Uani 1 1 d . . .
H15 H 0.5272 0.8344 0.1454 0.095 Uiso 1 1 calc R . .
C16 C 0.4129(2) 0.7460(4) 0.13159(18) 0.0625(9) Uani 1 1 d . . .
H16 H 0.4246 0.6971 0.1696 0.075 Uiso 1 1 calc R . .
C41 C 0.21374(18) 0.3783(3) 0.26815(13) 0.0418(7) Uani 1 1 d . . .
F42 F 0.11465(11) 0.45249(19) 0.17667(8) 0.0596(5) Uani 1 1 d . . .
C42 C 0.13264(19) 0.3780(3) 0.23045(14) 0.0462(7) Uani 1 1 d . . .
F43 F -0.01162(12) 0.3139(2) 0.20453(10) 0.0753(6) Uani 1 1 d . . .
C43 C 0.0658(2) 0.3072(3) 0.24324(16) 0.0535(8) Uani 1 1 d . . .
F44 F 0.01657(14) 0.1569(2) 0.30922(11) 0.0797(7) Uani 1 1 d . . .
C44 C 0.0801(2) 0.2291(3) 0.29631(17) 0.0555(8) Uani 1 1 d . . .
F45 F 0.17292(15) 0.1468(2) 0.38747(10) 0.0755(6) Uani 1 1 d . . .
C45 C 0.1590(2) 0.2244(3) 0.33547(15) 0.0511(8) Uani 1 1 d . . .
F46 F 0.29882(12) 0.2866(2) 0.36293(9) 0.0697(6) Uani 1 1 d . . .
C46 C 0.2234(2) 0.2972(3) 0.32128(14) 0.0480(7) Uani 1 1 d . . .
C51 C 0.4880(2) 0.3163(3) 0.16854(16) 0.0537(8) Uani 1 1 d . . .
C52 C 0.5910(2) 0.3524(4) 0.10493(18) 0.0673(10) Uani 1 1 d . . .
H52 H 0.6180 0.3239 0.0729 0.081 Uiso 1 1 calc R . .
C53 C 0.5314(2) 0.2736(4) 0.12291(18) 0.0630(9) Uani 1 1 d . . .
H53 H 0.5200 0.1907 0.1044 0.076 Uiso 1 1 calc R . .
C54 C 0.6112(2) 0.4711(4) 0.13290(18) 0.0631(9) Uani 1 1 d . . .
H54 H 0.6516 0.5243 0.1202 0.076 Uiso 1 1 calc R . .
C55 C 0.5718(2) 0.5116(4) 0.17970(17) 0.0614(9) Uani 1 1 d . . .
H55 H 0.5866 0.5919 0.2002 0.074 Uiso 1 1 calc R . .
C56 C 0.5104(2) 0.4356(4) 0.19716(16) 0.0582(9) Uani 1 1 d . . .
H56 H 0.4835 0.4655 0.2290 0.070 Uiso 1 1 calc R . .
C61 C 0.0814(3) -0.0524(6) -0.1114(3) 0.081(2) Uani 0.773(10) 1 d PDU A 1
H61A H 0.1103 -0.0193 -0.1438 0.097 Uiso 0.773(10) 1 calc PR A 1
H61B H 0.0875 -0.1473 -0.1101 0.097 Uiso 0.773(10) 1 calc PR A 1
Cl1 Cl -0.0190(3) -0.0157(6) -0.1329(3) 0.169(2) Uani 0.773(10) 1 d PDU A 1
Cl2 Cl 0.1302(3) 0.0117(6) -0.0367(3) 0.1467(18) Uani 0.773(10) 1 d PDU A 1
C61A C 0.0474(13) -0.041(3) -0.0666(12) 0.126(11) Uani 0.227(10) 1 d PDU A 2
H61C H 0.0606 -0.1339 -0.0660 0.151 Uiso 0.227(10) 1 calc PR A 2
H61D H 0.0202 -0.0255 -0.0308 0.151 Uiso 0.227(10) 1 calc PR A 2
Cl1A Cl -0.0267(4) -0.0153(10) -0.1332(5) 0.072(3) Uani 0.227(10) 1 d PDU A 2
Cl2A Cl 0.1407(6) 0.0369(10) -0.0479(4) 0.062(2) Uani 0.227(10) 1 d PDU A 2


_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 C4 1.785(3) . ?
P1 C32 1.793(3) . ?
P1 C21 1.798(3) . ?
P1 C11 1.800(3) . ?
B1 F32 1.429(4) . ?
B1 C3 1.625(5) . ?
B1 C31 1.627(5) . ?
B1 C41 1.645(4) . ?
C4 C3 1.348(4) . ?
C4 C5 1.506(4) . ?
C3 C2 1.486(4) . ?
C5 C6 1.324(4) . ?
C5 C7 1.508(5) . ?
C6 H6A 0.9400 . ?
C6 H6B 0.9400 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9700 . ?
C2 C1 1.337(5) . ?
C2 H2 1.00(4) . ?
C1 C51 1.472(5) . ?
C1 H1 0.98(4) . ?
C32 C33 1.395(4) . ?
C32 C31 1.405(4) . ?
F33 C33 1.347(4) . ?
C33 C34 1.365(4) . ?
F34 C34 1.340(4) . ?
C34 C35 1.372(5) . ?
F35 C35 1.341(3) . ?
C35 C36 1.375(5) . ?
F36 C36 1.359(4) . ?
C36 C31 1.386(4) . ?
C21 C22 1.393(4) . ?
C21 C26 1.394(4) . ?
C22 C23 1.376(4) . ?
C22 H22 0.9400 . ?
C23 C24 1.381(4) . ?
C23 H23 0.9400 . ?
C24 C25 1.372(4) . ?
C24 H24 0.9400 . ?
C25 C26 1.384(4) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C11 C16 1.381(4) . ?
C11 C12 1.383(4) . ?
C12 C13 1.386(5) . ?
C12 H12 0.9400 . ?
C13 C14 1.374(6) . ?
C13 H13 0.9400 . ?
C14 C15 1.365(6) . ?
C14 H14 0.9400 . ?
C15 C16 1.387(5) . ?
C15 H15 0.9400 . ?
C16 H16 0.9400 . ?
C41 C42 1.383(4) . ?
C41 C46 1.391(4) . ?
F42 C42 1.360(3) . ?
C42 C43 1.384(4) . ?
F43 C43 1.345(4) . ?
C43 C44 1.369(5) . ?
F44 C44 1.349(3) . ?
C44 C45 1.367(5) . ?
F45 C45 1.347(3) . ?
C45 C46 1.373(4) . ?
F46 C46 1.350(4) . ?
C51 C56 1.383(5) . ?
C51 C53 1.398(5) . ?
C52 C54 1.367(5) . ?
C52 C53 1.380(5) . ?
C52 H52 0.9400 . ?
C53 H53 0.9400 . ?
C54 C55 1.369(5) . ?
C54 H54 0.9400 . ?
C55 C56 1.382(5) . ?
C55 H55 0.9400 . ?
C56 H56 0.9400 . ?
C61 Cl1 1.637(6) . ?
C61 Cl2 1.749(7) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61A Cl1A 1.668(15) . ?
C61A Cl2A 1.680(14) . ?
C61A H61C 0.9800 . ?
C61A H61D 0.9800 . ?

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
C4 P1 C32 109.86(14) . . ?
C4 P1 C21 111.19(13) . . ?
C32 P1 C21 109.45(13) . . ?
C4 P1 C11 110.71(13) . . ?
C32 P1 C11 105.86(14) . . ?
C21 P1 C11 109.63(14) . . ?
F32 B1 C3 107.7(2) . . ?
F32 B1 C31 106.7(3) . . ?
C3 B1 C31 114.3(3) . . ?
F32 B1 C41 111.0(3) . . ?
C3 B1 C41 108.4(3) . . ?
C31 B1 C41 108.7(2) . . ?
C3 C4 C5 124.8(3) . . ?
C3 C4 P1 120.9(2) . . ?
C5 C4 P1 114.2(2) . . ?
C4 C3 C2 117.9(3) . . ?
C4 C3 B1 128.0(3) . . ?
C2 C3 B1 114.0(3) . . ?
C6 C5 C4 122.7(3) . . ?
C6 C5 C7 122.1(3) . . ?
C4 C5 C7 115.2(3) . . ?
C5 C6 H6A 120.0 . . ?
C5 C6 H6B 120.0 . . ?
H6A C6 H6B 120.0 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C2 C3 128.2(3) . . ?
C1 C2 H2 118(2) . . ?
C3 C2 H2 114(2) . . ?
C2 C1 C51 127.3(3) . . ?
C2 C1 H1 119(2) . . ?
C51 C1 H1 114(2) . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 P1 118.3(2) . . ?
C31 C32 P1 120.9(2) . . ?
F33 C33 C34 118.1(3) . . ?
F33 C33 C32 120.4(3) . . ?
C34 C33 C32 121.5(3) . . ?
F34 C34 C33 121.0(3) . . ?
F34 C34 C35 120.1(3) . . ?
C33 C34 C35 118.9(3) . . ?
F35 C35 C34 119.8(3) . . ?
F35 C35 C36 120.7(3) . . ?
C34 C35 C36 119.5(3) . . ?
F36 C36 C35 116.2(3) . . ?
F36 C36 C31 119.6(3) . . ?
C35 C36 C31 124.2(3) . . ?
C36 C31 C32 115.1(3) . . ?
C36 C31 B1 119.3(3) . . ?
C32 C31 B1 125.6(3) . . ?
C22 C21 C26 119.0(3) . . ?
C22 C21 P1 121.2(2) . . ?
C26 C21 P1 119.9(2) . . ?
C23 C22 C21 120.4(3) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 120.2(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.6(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 119.9(3) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?
C16 C11 C12 119.9(3) . . ?
C16 C11 P1 116.5(2) . . ?
C12 C11 P1 123.5(2) . . ?
C11 C12 C13 119.6(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.8(4) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 119.7(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 120.0(4) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C42 C41 C46 113.2(3) . . ?
C42 C41 B1 120.9(3) . . ?
C46 C41 B1 125.9(3) . . ?
F42 C42 C41 119.3(3) . . ?
F42 C42 C43 115.7(3) . . ?
C41 C42 C43 124.9(3) . . ?
F43 C43 C44 120.3(3) . . ?
F43 C43 C42 121.2(3) . . ?
C44 C43 C42 118.5(3) . . ?
F44 C44 C45 120.7(3) . . ?
F44 C44 C43 119.8(3) . . ?
C45 C44 C43 119.5(3) . . ?
F45 C45 C44 119.3(3) . . ?
F45 C45 C46 120.7(3) . . ?
C44 C45 C46 120.0(3) . . ?
F46 C46 C45 115.7(3) . . ?
F46 C46 C41 120.6(3) . . ?
C45 C46 C41 123.8(3) . . ?
C56 C51 C53 117.7(3) . . ?
C56 C51 C1 122.4(3) . . ?
C53 C51 C1 119.9(3) . . ?
C54 C52 C53 121.1(3) . . ?
C54 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C52 C53 C51 120.3(3) . . ?
C52 C53 H53 119.8 . . ?
C51 C53 H53 119.8 . . ?
C52 C54 C55 119.1(3) . . ?
C52 C54 H54 120.5 . . ?
C55 C54 H54 120.5 . . ?
C54 C55 C56 120.7(3) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C55 C56 C51 121.0(3) . . ?
C55 C56 H56 119.5 . . ?
C51 C56 H56 119.5 . . ?
Cl1 C61 Cl2 112.9(4) . . ?
Cl1 C61 H61A 109.0 . . ?
Cl2 C61 H61A 109.0 . . ?
Cl1 C61 H61B 109.0 . . ?
Cl2 C61 H61B 109.0 . . ?
H61A C61 H61B 107.8 . . ?
Cl1A C61A Cl2A 124.8(14) . . ?
Cl1A C61A H61C 106.1 . . ?
Cl2A C61A H61C 106.1 . . ?
Cl1A C61A H61D 106.1 . . ?
Cl2A C61A H61D 106.1 . . ?
H61C C61A H61D 106.3 . . ?

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
C32 P1 C4 C3 1.3(3) . . . . ?
C21 P1 C4 C3 -120.1(2) . . . . ?
C11 P1 C4 C3 117.8(3) . . . . ?
C32 P1 C4 C5 178.8(2) . . . . ?
C21 P1 C4 C5 57.5(2) . . . . ?
C11 P1 C4 C5 -64.6(2) . . . . ?
C5 C4 C3 C2 4.4(4) . . . . ?
P1 C4 C3 C2 -178.3(2) . . . . ?
C5 C4 C3 B1 -172.6(3) . . . . ?
P1 C4 C3 B1 4.6(4) . . . . ?
F32 B1 C3 C4 -125.3(3) . . . . ?
C31 B1 C3 C4 -6.9(4) . . . . ?
C41 B1 C3 C4 114.5(3) . . . . ?
F32 B1 C3 C2 57.5(3) . . . . ?
C31 B1 C3 C2 176.0(3) . . . . ?
C41 B1 C3 C2 -62.6(3) . . . . ?
C3 C4 C5 C6 -114.6(4) . . . . ?
P1 C4 C5 C6 68.0(4) . . . . ?
C3 C4 C5 C7 66.7(4) . . . . ?
P1 C4 C5 C7 -110.7(3) . . . . ?
C4 C3 C2 C1 63.7(5) . . . . ?
B1 C3 C2 C1 -118.9(4) . . . . ?
C3 C2 C1 C51 2.2(6) . . . . ?
C4 P1 C32 C33 173.2(2) . . . . ?
C21 P1 C32 C33 -64.4(3) . . . . ?
C11 P1 C32 C33 53.7(3) . . . . ?
C4 P1 C32 C31 -4.9(3) . . . . ?
C21 P1 C32 C31 117.5(2) . . . . ?
C11 P1 C32 C31 -124.4(2) . . . . ?
C31 C32 C33 F33 177.9(3) . . . . ?
P1 C32 C33 F33 -0.2(4) . . . . ?
C31 C32 C33 C34 -2.8(5) . . . . ?
P1 C32 C33 C34 179.1(2) . . . . ?
F33 C33 C34 F34 -1.3(5) . . . . ?
C32 C33 C34 F34 179.5(3) . . . . ?
F33 C33 C34 C35 179.5(3) . . . . ?
C32 C33 C34 C35 0.2(5) . . . . ?
F34 C34 C35 F35 2.0(5) . . . . ?
C33 C34 C35 F35 -178.8(3) . . . . ?
F34 C34 C35 C36 -177.0(3) . . . . ?
C33 C34 C35 C36 2.3(5) . . . . ?
F35 C35 C36 F36 -1.3(4) . . . . ?
C34 C35 C36 F36 177.7(3) . . . . ?
F35 C35 C36 C31 178.7(3) . . . . ?
C34 C35 C36 C31 -2.4(5) . . . . ?
F36 C36 C31 C32 179.8(3) . . . . ?
C35 C36 C31 C32 -0.2(4) . . . . ?
F36 C36 C31 B1 -2.2(4) . . . . ?
C35 C36 C31 B1 177.8(3) . . . . ?
C33 C32 C31 C36 2.7(4) . . . . ?
P1 C32 C31 C36 -179.2(2) . . . . ?
C33 C32 C31 B1 -175.1(3) . . . . ?
P1 C32 C31 B1 2.9(4) . . . . ?
F32 B1 C31 C36 -56.2(3) . . . . ?
C3 B1 C31 C36 -175.2(3) . . . . ?
C41 B1 C31 C36 63.6(3) . . . . ?
F32 B1 C31 C32 121.6(3) . . . . ?
C3 B1 C31 C32 2.6(4) . . . . ?
C41 B1 C31 C32 -118.7(3) . . . . ?
C4 P1 C21 C22 -62.3(3) . . . . ?
C32 P1 C21 C22 176.1(2) . . . . ?
C11 P1 C21 C22 60.4(3) . . . . ?
C4 P1 C21 C26 117.3(2) . . . . ?
C32 P1 C21 C26 -4.2(3) . . . . ?
C11 P1 C21 C26 -119.9(2) . . . . ?
C26 C21 C22 C23 0.2(4) . . . . ?
P1 C21 C22 C23 179.9(2) . . . . ?
C21 C22 C23 C24 0.8(5) . . . . ?
C22 C23 C24 C25 -1.2(5) . . . . ?
C23 C24 C25 C26 0.5(5) . . . . ?
C24 C25 C26 C21 0.6(5) . . . . ?
C22 C21 C26 C25 -0.9(4) . . . . ?
P1 C21 C26 C25 179.4(2) . . . . ?
C4 P1 C11 C16 -59.7(3) . . . . ?
C32 P1 C11 C16 59.3(3) . . . . ?
C21 P1 C11 C16 177.2(3) . . . . ?
C4 P1 C11 C12 124.6(3) . . . . ?
C32 P1 C11 C12 -116.4(3) . . . . ?
C21 P1 C11 C12 1.6(3) . . . . ?
C16 C11 C12 C13 1.3(5) . . . . ?
P1 C11 C12 C13 176.8(3) . . . . ?
C11 C12 C13 C14 0.3(6) . . . . ?
C12 C13 C14 C15 -1.5(7) . . . . ?
C13 C14 C15 C16 1.2(7) . . . . ?
C12 C11 C16 C15 -1.6(5) . . . . ?
P1 C11 C16 C15 -177.4(3) . . . . ?
C14 C15 C16 C11 0.3(6) . . . . ?
F32 B1 C41 C42 173.8(3) . . . . ?
C3 B1 C41 C42 -68.1(4) . . . . ?
C31 B1 C41 C42 56.7(4) . . . . ?
F32 B1 C41 C46 -5.5(4) . . . . ?
C3 B1 C41 C46 112.6(3) . . . . ?
C31 B1 C41 C46 -122.6(3) . . . . ?
C46 C41 C42 F42 -179.6(3) . . . . ?
B1 C41 C42 F42 1.0(4) . . . . ?
C46 C41 C42 C43 1.0(5) . . . . ?
B1 C41 C42 C43 -178.4(3) . . . . ?
F42 C42 C43 F43 -0.5(5) . . . . ?
C41 C42 C43 F43 178.9(3) . . . . ?
F42 C42 C43 C44 179.3(3) . . . . ?
C41 C42 C43 C44 -1.3(5) . . . . ?
F43 C43 C44 F44 1.1(5) . . . . ?
C42 C43 C44 F44 -178.6(3) . . . . ?
F43 C43 C44 C45 -179.4(3) . . . . ?
C42 C43 C44 C45 0.9(5) . . . . ?
F44 C44 C45 F45 -0.1(5) . . . . ?
C43 C44 C45 F45 -179.6(3) . . . . ?
F44 C44 C45 C46 179.2(3) . . . . ?
C43 C44 C45 C46 -0.3(5) . . . . ?
F45 C45 C46 F46 -1.0(4) . . . . ?
C44 C45 C46 F46 179.7(3) . . . . ?
F45 C45 C46 C41 179.4(3) . . . . ?
C44 C45 C46 C41 0.1(5) . . . . ?
C42 C41 C46 F46 -180.0(3) . . . . ?
B1 C41 C46 F46 -0.6(5) . . . . ?
C42 C41 C46 C45 -0.4(4) . . . . ?
B1 C41 C46 C45 179.0(3) . . . . ?
C2 C1 C51 C56 41.7(5) . . . . ?
C2 C1 C51 C53 -136.4(4) . . . . ?
C54 C52 C53 C51 2.6(6) . . . . ?
C56 C51 C53 C52 -3.7(5) . . . . ?
C1 C51 C53 C52 174.6(3) . . . . ?
C53 C52 C54 C55 0.3(6) . . . . ?
C52 C54 C55 C56 -2.0(6) . . . . ?
C54 C55 C56 C51 0.9(5) . . . . ?
C53 C51 C56 C55 2.0(5) . . . . ?
C1 C51 C56 C55 -176.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.956
_diffrn_reflns_theta_full        67.38
_diffrn_measured_fraction_theta_full 0.956
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.049
#=============================================================================
#  end of cif data for "erk7181" (compound 11)
#=============================================================================
#=============================================================================
#  end of cif file
#=============================================================================

_database_code_depnum_ccdc_archive 'CCDC 1016766'
